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 3fv3_1_G DATA FIRST_RESID 1 DATA SEQUENCE DSISLSLINE GPSYASKVSV GSNKQQQTVI IDTGSSDFWV VDSNAQcGKG DATA SEQUENCE VDcKSSGTFT PSSSSSYKNL GAAFTIRYGD GSTSQGTWGK DTVTINGVSI DATA SEQUENCE TGQQIADVTQ TSVDQGILGI GYTSNEAVYD TSGRQTTPNY DNVPVTLKKQ DATA SEQUENCE GKIRTNAYSL YLNSPSAETG TIIFGGVDNA KYSGKLVAEQ VTSSQALTIS DATA SEQUENCE LASVNLKGSS FSFGDGALLD SGTTLTYFPS DFAAQLADKA GARLVQVARD DATA SEQUENCE QYLYFIDcNT DTSGTTVFNF GNGAKITVPN TEYVYQNGDG TcLWGIQPSD DATA SEQUENCE DTILGDNFLR HAYLLYNLDA NTISIAQVKY TTDSSISAV 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.333 176.300 0.056 0.000 2.045 1 D CA 0.000 54.023 54.000 0.038 0.000 0.868 1 D CB 0.000 40.819 40.800 0.033 0.000 0.688 2 S N 0.647 116.384 115.700 0.062 0.000 2.599 2 S HA 0.888 5.358 4.470 0.000 0.000 0.294 2 S C -0.761 173.897 174.600 0.097 0.000 1.094 2 S CA -0.847 57.407 58.200 0.090 0.000 0.931 2 S CB 1.402 64.651 63.200 0.082 0.000 1.093 2 S HN 0.383 nan 8.310 nan 0.000 0.488 3 I N 1.916 122.575 120.570 0.149 0.000 2.439 3 I HA 0.331 4.501 4.170 0.000 0.000 0.283 3 I C -0.341 175.881 176.117 0.174 0.000 1.023 3 I CA -0.494 60.897 61.300 0.152 0.000 1.100 3 I CB 2.010 40.106 38.000 0.160 0.000 1.238 3 I HN 0.556 nan 8.210 nan 0.000 0.445 4 S N 6.315 122.079 115.700 0.106 0.000 2.537 4 S HA 0.635 5.105 4.470 0.000 0.000 0.275 4 S C -0.582 174.069 174.600 0.086 0.000 1.272 4 S CA -0.408 57.840 58.200 0.080 0.000 1.050 4 S CB 1.456 64.688 63.200 0.053 0.000 0.961 4 S HN 0.398 nan 8.310 nan 0.000 0.496 5 L N 2.723 123.988 121.223 0.069 0.000 2.438 5 L HA 0.527 4.867 4.340 0.000 0.000 0.270 5 L C -0.129 176.760 176.870 0.032 0.000 0.972 5 L CA -0.171 54.708 54.840 0.065 0.000 0.831 5 L CB 2.022 44.154 42.059 0.122 0.000 1.273 5 L HN 0.600 nan 8.230 nan 0.000 0.405 6 S N 4.817 120.536 115.700 0.032 0.000 2.531 6 S HA 0.517 4.987 4.470 0.000 0.000 0.279 6 S C -0.375 174.241 174.600 0.027 0.000 1.305 6 S CA -0.327 57.893 58.200 0.034 0.000 1.058 6 S CB -0.084 63.135 63.200 0.032 0.000 0.899 6 S HN 0.563 nan 8.310 nan 0.000 0.493 7 L N 6.001 127.249 121.223 0.042 0.000 2.272 7 L HA 0.500 4.840 4.340 0.000 0.000 0.289 7 L C -0.402 176.535 176.870 0.112 0.000 1.032 7 L CA -0.553 54.331 54.840 0.074 0.000 0.810 7 L CB 1.177 43.280 42.059 0.073 0.000 1.205 7 L HN 0.590 nan 8.230 nan 0.000 0.422 8 I N 3.281 123.890 120.570 0.065 0.000 2.337 8 I HA 0.099 4.269 4.170 0.000 0.000 0.291 8 I C 0.489 176.543 176.117 -0.104 0.000 1.046 8 I CA -0.233 61.065 61.300 -0.004 0.000 1.324 8 I CB 0.717 38.695 38.000 -0.036 0.000 1.409 8 I HN 0.520 nan 8.210 nan 0.000 0.494 9 N N 6.596 125.190 118.700 -0.176 0.000 2.406 9 N HA 0.003 4.743 4.740 0.000 0.000 0.269 9 N C 0.363 175.641 175.510 -0.386 0.000 1.210 9 N CA 0.337 53.066 53.050 -0.534 0.000 0.966 9 N CB 0.359 38.659 38.487 -0.311 0.000 1.293 9 N HN 0.537 nan 8.380 nan 0.000 0.491 10 E N 2.007 121.959 120.200 -0.414 0.000 2.444 10 E HA 0.168 4.518 4.350 0.000 0.000 0.191 10 E C 0.995 177.475 176.600 -0.199 0.000 1.041 10 E CA 0.051 56.311 56.400 -0.232 0.000 0.883 10 E CB 0.196 29.796 29.700 -0.167 0.000 1.024 10 E HN 0.835 nan 8.360 nan 0.000 0.470 11 G N 2.036 110.685 108.800 -0.253 0.000 3.597 11 G HA2 -0.264 3.696 3.960 0.000 0.000 0.256 11 G HA3 -0.264 3.696 3.960 0.000 0.000 0.256 11 G C -1.617 173.229 174.900 -0.090 0.000 1.792 11 G CA -0.089 44.927 45.100 -0.140 0.000 1.219 11 G HN 0.215 nan 8.290 nan 0.000 0.577 12 P HA 0.357 nan 4.420 nan 0.000 0.236 12 P C 0.513 177.805 177.300 -0.013 0.000 1.177 12 P CA 1.818 64.938 63.100 0.033 0.000 0.773 12 P CB 0.587 32.315 31.700 0.046 0.000 0.878 13 S N -2.140 113.501 115.700 -0.099 0.000 2.625 13 S HA 0.580 5.050 4.470 0.000 0.000 0.271 13 S C -1.986 172.491 174.600 -0.205 0.000 1.161 13 S CA -0.571 57.600 58.200 -0.048 0.000 0.820 13 S CB 0.600 63.776 63.200 -0.040 0.000 1.137 13 S HN -0.184 nan 8.310 nan 0.000 0.470 14 Y N 0.768 121.022 120.300 -0.076 0.000 2.364 14 Y HA 0.730 5.280 4.550 0.000 0.000 0.340 14 Y C 0.348 176.190 175.900 -0.097 0.000 0.975 14 Y CA -0.502 57.547 58.100 -0.085 0.000 1.089 14 Y CB 1.974 40.376 38.460 -0.097 0.000 1.192 14 Y HN 0.797 nan 8.280 nan 0.000 0.454 15 A N 1.697 124.528 122.820 0.019 0.000 2.430 15 A HA 0.930 5.250 4.320 0.000 0.000 0.300 15 A C -0.977 176.594 177.584 -0.022 0.000 1.124 15 A CA -0.677 51.342 52.037 -0.030 0.000 0.766 15 A CB 1.559 20.524 19.000 -0.059 0.000 1.328 15 A HN 0.577 nan 8.150 nan 0.000 0.424 16 S N -0.098 115.574 115.700 -0.046 0.000 2.595 16 S HA 0.457 4.928 4.470 0.000 0.000 0.281 16 S C -0.983 173.593 174.600 -0.041 0.000 1.117 16 S CA -0.798 57.380 58.200 -0.036 0.000 0.873 16 S CB 1.607 64.785 63.200 -0.037 0.000 1.108 16 S HN 0.582 nan 8.310 nan 0.000 0.477 17 K N 1.435 121.821 120.400 -0.023 0.000 2.312 17 K HA 0.507 4.827 4.320 0.000 0.000 0.287 17 K C -1.000 175.588 176.600 -0.020 0.000 1.062 17 K CA -0.265 56.014 56.287 -0.014 0.000 0.934 17 K CB 1.147 33.645 32.500 -0.002 0.000 1.027 17 K HN 0.283 nan 8.250 nan 0.000 0.478 18 V N 2.276 122.182 119.914 -0.014 0.000 2.709 18 V HA 0.349 4.469 4.120 0.000 0.000 0.308 18 V C -1.034 175.088 176.094 0.047 0.000 1.062 18 V CA -0.458 61.834 62.300 -0.013 0.000 0.901 18 V CB 2.310 34.077 31.823 -0.094 0.000 1.003 18 V HN 0.778 nan 8.190 nan 0.000 0.425 19 S N 4.326 120.053 115.700 0.045 0.000 2.549 19 S HA 0.844 5.314 4.470 0.000 0.000 0.297 19 S C -0.822 173.821 174.600 0.071 0.000 1.115 19 S CA -0.557 57.682 58.200 0.064 0.000 1.059 19 S CB 1.790 65.021 63.200 0.051 0.000 1.046 19 S HN 0.700 nan 8.310 nan 0.000 0.506 20 V N 1.438 121.394 119.914 0.070 0.000 2.709 20 V HA 0.916 5.036 4.120 0.000 0.000 0.308 20 V C 0.369 176.564 176.094 0.168 0.000 1.062 20 V CA -0.036 62.262 62.300 -0.004 0.000 0.901 20 V CB 1.004 32.610 31.823 -0.363 0.000 1.003 20 V HN 1.299 nan 8.190 nan 0.000 0.425 21 G N 3.337 112.238 108.800 0.170 0.000 2.663 21 G HA2 -0.028 3.932 3.960 0.000 0.000 0.686 21 G HA3 -0.028 3.932 3.960 0.000 0.000 0.686 21 G C 0.652 175.650 174.900 0.164 0.000 1.288 21 G CA 0.192 45.461 45.100 0.281 0.000 0.836 21 G HN 1.552 nan 8.290 nan 0.000 0.584 22 S N -0.253 115.532 115.700 0.141 0.000 2.399 22 S HA -0.163 4.308 4.470 0.000 0.000 0.231 22 S C 1.663 176.306 174.600 0.071 0.000 1.022 22 S CA 1.919 60.171 58.200 0.087 0.000 0.983 22 S CB -0.261 62.982 63.200 0.072 0.000 0.803 22 S HN 1.645 nan 8.310 nan 0.000 0.480 23 N N 1.054 119.801 118.700 0.078 0.000 2.268 23 N HA 0.082 4.822 4.740 0.000 0.000 0.204 23 N C -0.504 175.047 175.510 0.068 0.000 1.124 23 N CA -0.079 53.005 53.050 0.056 0.000 0.838 23 N CB -0.597 37.908 38.487 0.032 0.000 0.994 23 N HN 0.439 nan 8.380 nan 0.000 0.489 24 K N 0.775 121.230 120.400 0.091 0.000 3.689 24 K HA -0.214 4.106 4.320 0.000 0.000 0.276 24 K C -0.902 175.753 176.600 0.091 0.000 0.932 24 K CA 0.477 56.815 56.287 0.085 0.000 0.758 24 K CB -1.427 31.106 32.500 0.055 0.000 1.500 24 K HN 0.561 nan 8.250 nan 0.000 0.448 25 Q N 1.439 121.324 119.800 0.141 0.000 2.296 25 Q HA 0.052 4.392 4.340 0.000 0.000 0.263 25 Q C 0.081 176.157 176.000 0.126 0.000 1.026 25 Q CA 0.043 55.932 55.803 0.144 0.000 0.912 25 Q CB 0.973 29.853 28.738 0.237 0.000 1.198 25 Q HN 0.238 nan 8.270 nan 0.000 0.407 26 Q N 2.651 122.500 119.800 0.082 0.000 2.304 26 Q HA 0.025 4.365 4.340 0.000 0.000 0.260 26 Q C -0.872 175.166 176.000 0.063 0.000 0.965 26 Q CA -0.059 55.782 55.803 0.062 0.000 0.898 26 Q CB 0.639 29.401 28.738 0.039 0.000 1.196 26 Q HN 0.406 nan 8.270 nan 0.000 0.402 27 Q N 2.567 122.403 119.800 0.060 0.000 2.337 27 Q HA 0.363 4.703 4.340 0.000 0.000 0.266 27 Q C -1.077 174.935 176.000 0.019 0.000 1.023 27 Q CA -0.510 55.322 55.803 0.048 0.000 0.829 27 Q CB 2.154 30.934 28.738 0.069 0.000 1.306 27 Q HN 0.555 nan 8.270 nan 0.000 0.449 28 T N 2.000 116.552 114.554 -0.004 0.000 2.753 28 T HA 0.488 4.838 4.350 0.000 0.000 0.297 28 T C 0.144 174.810 174.700 -0.057 0.000 0.981 28 T CA -0.493 61.590 62.100 -0.027 0.000 0.956 28 T CB 0.358 69.211 68.868 -0.025 0.000 0.936 28 T HN 0.437 nan 8.240 nan 0.000 0.463 29 V N 1.557 121.423 119.914 -0.079 0.000 2.914 29 V HA 0.681 4.801 4.120 0.000 0.000 0.314 29 V C -0.212 175.798 176.094 -0.141 0.000 1.084 29 V CA -1.453 60.769 62.300 -0.129 0.000 0.963 29 V CB 1.517 33.278 31.823 -0.105 0.000 1.025 29 V HN 0.753 nan 8.190 nan 0.000 0.432 30 I N 4.012 124.483 120.570 -0.166 0.000 2.556 30 I HA 0.196 4.366 4.170 0.000 0.000 0.284 30 I C -0.049 175.983 176.117 -0.142 0.000 1.114 30 I CA -0.115 61.107 61.300 -0.130 0.000 1.418 30 I CB 0.752 38.672 38.000 -0.134 0.000 1.394 30 I HN 0.434 nan 8.210 nan 0.000 0.552 31 I N 5.778 126.280 120.570 -0.114 0.000 2.363 31 I HA 0.109 4.279 4.170 0.000 0.000 0.292 31 I C -0.145 175.880 176.117 -0.154 0.000 1.075 31 I CA 0.275 61.482 61.300 -0.155 0.000 1.333 31 I CB 0.281 38.184 38.000 -0.162 0.000 1.415 31 I HN 0.517 nan 8.210 nan 0.000 0.502 32 D N 4.343 124.646 120.400 -0.161 0.000 2.440 32 D HA 0.180 4.820 4.640 0.000 0.000 0.252 32 D C 1.132 177.357 176.300 -0.126 0.000 1.180 32 D CA -0.339 53.594 54.000 -0.112 0.000 0.894 32 D CB 1.244 42.011 40.800 -0.054 0.000 1.111 32 D HN 0.604 nan 8.370 nan 0.000 0.544 33 T N -0.252 114.200 114.554 -0.170 0.000 3.072 33 T HA 0.060 4.411 4.350 0.000 0.000 0.266 33 T C 1.635 176.312 174.700 -0.038 0.000 1.127 33 T CA 0.583 62.575 62.100 -0.181 0.000 1.107 33 T CB 0.126 68.802 68.868 -0.320 0.000 0.910 33 T HN 0.304 nan 8.240 nan 0.000 0.513 34 G N 0.884 109.691 108.800 0.011 0.000 3.042 34 G HA2 0.397 4.357 3.960 0.000 0.000 0.212 34 G HA3 0.397 4.357 3.960 0.000 0.000 0.212 34 G C 0.414 175.398 174.900 0.140 0.000 1.166 34 G CA 0.174 45.319 45.100 0.074 0.000 0.767 34 G HN 0.790 nan 8.290 nan 0.000 0.546 35 S N -2.073 113.719 115.700 0.154 0.000 2.685 35 S HA 0.654 5.124 4.470 0.000 0.000 0.282 35 S C 0.017 174.740 174.600 0.204 0.000 1.159 35 S CA -0.277 58.070 58.200 0.244 0.000 0.833 35 S CB 1.901 65.358 63.200 0.429 0.000 1.151 35 S HN -0.107 nan 8.310 nan 0.000 0.485 36 S N 0.072 115.926 115.700 0.257 0.000 2.733 36 S HA 0.354 4.824 4.470 0.000 0.000 0.247 36 S C -1.019 173.754 174.600 0.289 0.000 1.043 36 S CA -0.411 57.916 58.200 0.213 0.000 1.066 36 S CB 0.016 63.319 63.200 0.173 0.000 1.045 36 S HN 0.698 nan 8.310 nan 0.000 0.586 37 D N 1.183 121.832 120.400 0.416 0.000 2.256 37 D HA 0.306 4.946 4.640 0.000 0.000 0.246 37 D C -1.328 175.265 176.300 0.488 0.000 1.042 37 D CA -0.345 53.980 54.000 0.542 0.000 0.841 37 D CB 1.512 42.715 40.800 0.672 0.000 1.223 37 D HN 0.070 nan 8.370 nan 0.000 0.470 38 F N 4.815 124.898 119.950 0.222 0.000 2.391 38 F HA 0.340 4.867 4.527 0.000 0.000 0.359 38 F C -0.729 175.089 175.800 0.029 0.000 1.122 38 F CA -1.488 56.545 58.000 0.055 0.000 1.120 38 F CB 0.321 39.323 39.000 0.004 0.000 1.142 38 F HN 0.322 nan 8.300 nan 0.000 0.483 39 W N 7.621 128.908 121.300 -0.022 0.000 2.864 39 W HA 0.727 5.387 4.660 0.000 0.000 0.343 39 W C -1.820 174.529 176.519 -0.282 0.000 1.109 39 W CA -1.427 55.710 57.345 -0.347 0.000 1.192 39 W CB 0.696 29.981 29.460 -0.292 0.000 1.426 39 W HN 0.492 nan 8.180 nan 0.000 0.529 40 V N 0.155 120.040 119.914 -0.048 0.000 2.864 40 V HA 0.654 4.774 4.120 0.000 0.000 0.314 40 V C -0.597 175.660 176.094 0.272 0.000 1.073 40 V CA -1.167 61.089 62.300 -0.074 0.000 0.956 40 V CB 1.102 32.747 31.823 -0.297 0.000 1.023 40 V HN 0.406 nan 8.190 nan 0.000 0.435 41 V N 3.489 123.542 119.914 0.232 0.000 2.439 41 V HA 0.171 4.292 4.120 0.000 0.000 0.271 41 V C 0.649 176.854 176.094 0.185 0.000 1.040 41 V CA 0.104 62.574 62.300 0.283 0.000 1.002 41 V CB 0.515 32.471 31.823 0.223 0.000 1.000 41 V HN 1.059 nan 8.190 nan 0.000 0.477 42 D N 3.850 124.340 120.400 0.151 0.000 2.443 42 D HA -0.021 4.619 4.640 0.000 0.000 0.239 42 D C 1.445 177.769 176.300 0.041 0.000 1.136 42 D CA 0.548 54.596 54.000 0.080 0.000 0.879 42 D CB 1.459 42.278 40.800 0.033 0.000 1.195 42 D HN 0.666 nan 8.370 nan 0.000 0.443 43 S N 3.171 118.865 115.700 -0.010 0.000 2.419 43 S HA -0.174 4.296 4.470 0.000 0.000 0.235 43 S C 1.015 175.605 174.600 -0.018 0.000 1.019 43 S CA 0.758 58.946 58.200 -0.020 0.000 0.982 43 S CB 0.025 63.187 63.200 -0.063 0.000 0.789 43 S HN 0.509 nan 8.310 nan 0.000 0.490 44 N N 2.032 120.717 118.700 -0.026 0.000 2.279 44 N HA 0.431 5.171 4.740 0.000 0.000 0.226 44 N C 0.030 175.536 175.510 -0.006 0.000 1.126 44 N CA 0.386 53.423 53.050 -0.021 0.000 0.846 44 N CB 0.625 39.090 38.487 -0.036 0.000 1.050 44 N HN 0.567 nan 8.380 nan 0.000 0.502 45 A N 0.716 123.543 122.820 0.011 0.000 2.445 45 A HA 0.129 4.449 4.320 0.000 0.000 0.242 45 A C 0.375 177.968 177.584 0.015 0.000 1.075 45 A CA 0.018 52.067 52.037 0.020 0.000 0.777 45 A CB 0.415 19.446 19.000 0.052 0.000 1.013 45 A HN 0.237 nan 8.150 nan 0.000 0.493 46 Q N 1.161 120.965 119.800 0.007 0.000 2.398 46 Q HA 0.294 4.634 4.340 0.000 0.000 0.251 46 Q C -0.760 175.246 176.000 0.011 0.000 0.999 46 Q CA -0.536 55.270 55.803 0.006 0.000 0.874 46 Q CB 0.987 29.723 28.738 -0.003 0.000 1.215 46 Q HN 0.767 nan 8.270 nan 0.000 0.470 47 c N 1.942 120.555 118.600 0.022 0.000 2.700 47 c HA 0.318 4.888 4.570 0.000 0.000 0.397 47 c C 1.568 175.670 174.090 0.020 0.000 1.301 47 c CA -0.655 55.693 56.329 0.031 0.000 2.219 47 c CB -0.224 42.310 42.510 0.040 0.000 2.699 47 c HN 0.928 nan 8.230 nan 0.000 0.669 48 G N 0.908 109.722 108.800 0.023 0.000 2.720 48 G HA2 0.161 4.121 3.960 0.000 0.000 0.237 48 G HA3 0.161 4.121 3.960 0.000 0.000 0.237 48 G C -0.160 174.751 174.900 0.018 0.000 1.239 48 G CA -0.376 44.734 45.100 0.016 0.000 0.847 48 G HN 0.916 nan 8.290 nan 0.000 0.593 49 K N 0.280 120.688 120.400 0.013 0.000 2.472 49 K HA 0.304 4.624 4.320 0.000 0.000 0.280 49 K C 1.382 177.993 176.600 0.018 0.000 1.028 49 K CA 0.912 57.206 56.287 0.013 0.000 1.045 49 K CB -0.201 32.304 32.500 0.009 0.000 0.902 49 K HN 1.222 nan 8.250 nan 0.000 0.478 50 G N 2.183 110.994 108.800 0.018 0.000 2.162 50 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 50 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 50 G C -0.175 174.740 174.900 0.025 0.000 0.976 50 G CA 0.243 45.355 45.100 0.021 0.000 0.655 50 G HN 0.501 nan 8.290 nan 0.000 0.533 51 V N 0.750 120.681 119.914 0.029 0.000 2.435 51 V HA 0.525 4.645 4.120 0.000 0.000 0.290 51 V C -0.070 176.047 176.094 0.037 0.000 1.030 51 V CA -0.430 61.892 62.300 0.037 0.000 0.881 51 V CB 1.875 33.726 31.823 0.047 0.000 0.983 51 V HN 0.302 nan 8.190 nan 0.000 0.445 52 D N 3.603 124.025 120.400 0.037 0.000 2.479 52 D HA 0.195 4.835 4.640 0.000 0.000 0.218 52 D C 0.794 177.122 176.300 0.047 0.000 1.131 52 D CA -0.382 53.639 54.000 0.035 0.000 0.916 52 D CB 0.631 41.446 40.800 0.026 0.000 1.022 52 D HN 0.711 nan 8.370 nan 0.000 0.515 53 c N 2.639 121.274 118.600 0.058 0.000 2.906 53 c HA 0.417 4.987 4.570 0.000 0.000 0.274 53 c C 1.061 175.198 174.090 0.078 0.000 1.257 53 c CA -0.605 55.776 56.329 0.086 0.000 1.695 53 c CB -0.628 41.953 42.510 0.118 0.000 1.958 53 c HN 0.455 nan 8.230 nan 0.000 0.619 54 K N 0.929 121.361 120.400 0.053 0.000 2.414 54 K HA 0.216 4.536 4.320 0.000 0.000 0.204 54 K C 0.988 177.606 176.600 0.030 0.000 1.026 54 K CA 0.011 56.325 56.287 0.044 0.000 1.108 54 K CB 0.473 32.995 32.500 0.036 0.000 0.855 54 K HN 0.348 nan 8.250 nan 0.000 0.517 55 S N 0.259 115.974 115.700 0.025 0.000 2.557 55 S HA 0.085 4.555 4.470 0.000 0.000 0.223 55 S C 0.649 175.255 174.600 0.009 0.000 0.969 55 S CA -0.105 58.104 58.200 0.015 0.000 0.927 55 S CB 0.452 63.659 63.200 0.011 0.000 0.806 55 S HN 0.020 nan 8.310 nan 0.000 0.489 56 S N 1.741 117.447 115.700 0.011 0.000 2.711 56 S HA 0.559 5.029 4.470 0.000 0.000 0.247 56 S C 0.368 174.972 174.600 0.007 0.000 1.079 56 S CA -0.147 58.053 58.200 0.000 0.000 1.050 56 S CB 0.683 63.875 63.200 -0.014 0.000 0.885 56 S HN 0.688 nan 8.310 nan 0.000 0.498 57 G N 1.819 110.630 108.800 0.019 0.000 2.785 57 G HA2 0.005 3.965 3.960 0.000 0.000 0.686 57 G HA3 0.005 3.965 3.960 0.000 0.000 0.686 57 G C -0.400 174.530 174.900 0.049 0.000 1.155 57 G CA -0.485 44.634 45.100 0.032 0.000 0.760 57 G HN 0.664 nan 8.290 nan 0.000 0.624 58 T N -1.119 113.473 114.554 0.064 0.000 2.896 58 T HA 0.767 5.117 4.350 0.000 0.000 0.297 58 T C -0.876 173.907 174.700 0.139 0.000 1.108 58 T CA -0.753 61.400 62.100 0.088 0.000 1.004 58 T CB 2.368 71.269 68.868 0.054 0.000 1.159 58 T HN 1.744 nan 8.240 nan 0.000 0.499 59 F N 1.332 121.259 119.950 -0.038 0.000 2.458 59 F HA 0.640 5.167 4.527 0.000 0.000 0.336 59 F C -0.379 175.363 175.800 -0.097 0.000 1.114 59 F CA -0.664 57.295 58.000 -0.069 0.000 0.987 59 F CB 2.011 40.956 39.000 -0.092 0.000 1.130 59 F HN 0.707 nan 8.300 nan 0.000 0.458 60 T N 8.678 122.755 114.554 -0.796 0.000 2.963 60 T HA 0.238 4.588 4.350 0.000 0.000 0.343 60 T C -2.047 171.968 174.700 -1.142 0.000 1.146 60 T CA -1.106 60.566 62.100 -0.713 0.000 1.016 60 T CB 1.292 69.931 68.868 -0.381 0.000 1.046 60 T HN 0.367 nan 8.240 nan 0.000 0.496 61 P HA -0.159 nan 4.420 nan 0.000 0.216 61 P C 1.747 178.699 177.300 -0.581 0.000 1.150 61 P CA 0.972 63.387 63.100 -1.142 0.000 0.843 61 P CB 0.084 31.104 31.700 -1.133 0.000 0.787 62 S N -1.203 114.256 115.700 -0.400 0.000 2.481 62 S HA -0.076 4.394 4.470 0.000 0.000 0.231 62 S C 1.805 176.308 174.600 -0.162 0.000 0.996 62 S CA 1.157 59.234 58.200 -0.205 0.000 0.942 62 S CB -1.284 61.823 63.200 -0.154 0.000 0.768 62 S HN 0.252 nan 8.310 nan 0.000 0.520 63 S N 0.382 115.949 115.700 -0.222 0.000 2.548 63 S HA 0.251 4.721 4.470 0.000 0.000 0.215 63 S C 0.631 175.176 174.600 -0.091 0.000 0.976 63 S CA -0.125 57.990 58.200 -0.142 0.000 0.908 63 S CB -0.154 62.959 63.200 -0.146 0.000 0.781 63 S HN 0.367 nan 8.310 nan 0.000 0.519 64 S N 2.098 117.741 115.700 -0.094 0.000 2.438 64 S HA 0.382 4.852 4.470 0.000 0.000 0.293 64 S C 1.162 175.810 174.600 0.079 0.000 1.141 64 S CA -0.179 58.047 58.200 0.044 0.000 1.080 64 S CB 0.944 64.255 63.200 0.185 0.000 0.978 64 S HN 0.495 nan 8.310 nan 0.000 0.479 65 S N 3.395 119.136 115.700 0.068 0.000 2.515 65 S HA -0.071 4.399 4.470 0.000 0.000 0.231 65 S C 1.423 176.074 174.600 0.084 0.000 0.987 65 S CA 0.883 59.120 58.200 0.062 0.000 0.936 65 S CB -0.365 62.859 63.200 0.040 0.000 0.766 65 S HN 0.842 nan 8.310 nan 0.000 0.528 66 S N -1.075 114.694 115.700 0.115 0.000 2.539 66 S HA 0.267 4.737 4.470 0.000 0.000 0.221 66 S C 0.137 174.809 174.600 0.121 0.000 0.987 66 S CA -0.764 57.494 58.200 0.097 0.000 0.929 66 S CB -0.725 62.521 63.200 0.077 0.000 0.832 66 S HN 0.486 nan 8.310 nan 0.000 0.492 67 Y N 3.867 124.212 120.300 0.075 0.000 2.620 67 Y HA 0.308 4.858 4.550 0.000 0.000 0.330 67 Y C -0.033 175.899 175.900 0.055 0.000 1.186 67 Y CA 0.165 58.322 58.100 0.095 0.000 1.467 67 Y CB 0.442 38.980 38.460 0.131 0.000 1.262 67 Y HN -0.022 nan 8.280 nan 0.000 0.550 68 K N 5.264 125.306 120.400 -0.596 0.000 2.323 68 K HA 0.179 4.499 4.320 0.000 0.000 0.259 68 K C -1.048 175.206 176.600 -0.577 0.000 0.947 68 K CA -0.986 55.066 56.287 -0.391 0.000 0.819 68 K CB 1.378 33.732 32.500 -0.243 0.000 1.109 68 K HN 0.636 nan 8.250 nan 0.000 0.429 69 N N 3.336 121.936 118.700 -0.167 0.000 2.430 69 N HA 0.117 4.857 4.740 0.000 0.000 0.265 69 N C 0.596 176.089 175.510 -0.028 0.000 1.100 69 N CA -0.086 52.965 53.050 0.001 0.000 0.961 69 N CB 0.611 39.185 38.487 0.145 0.000 1.075 69 N HN 0.531 nan 8.380 nan 0.000 0.478 70 L N 2.581 123.799 121.223 -0.008 0.000 2.446 70 L HA 0.187 4.527 4.340 0.000 0.000 0.219 70 L C 1.703 178.599 176.870 0.044 0.000 1.116 70 L CA 0.588 55.429 54.840 0.001 0.000 0.844 70 L CB -0.335 41.719 42.059 -0.008 0.000 0.970 70 L HN 0.861 nan 8.230 nan 0.000 0.457 71 G N 0.114 108.963 108.800 0.081 0.000 2.383 71 G HA2 -0.328 3.632 3.960 0.000 0.000 0.229 71 G HA3 -0.328 3.632 3.960 0.000 0.000 0.229 71 G C 0.552 175.521 174.900 0.115 0.000 1.089 71 G CA 0.007 45.156 45.100 0.081 0.000 0.640 71 G HN 0.504 nan 8.290 nan 0.000 0.510 72 A N 0.946 123.865 122.820 0.164 0.000 2.425 72 A HA 0.781 5.101 4.320 0.000 0.000 0.249 72 A C 0.898 178.665 177.584 0.306 0.000 1.084 72 A CA 1.197 53.369 52.037 0.225 0.000 0.781 72 A CB 0.428 19.566 19.000 0.231 0.000 1.019 72 A HN 2.172 nan 8.150 nan 0.000 0.490 73 A N 1.381 124.331 122.820 0.217 0.000 2.388 73 A HA 0.550 4.870 4.320 0.000 0.000 0.257 73 A C -0.428 177.260 177.584 0.174 0.000 1.095 73 A CA -0.116 52.002 52.037 0.135 0.000 0.791 73 A CB -0.022 19.019 19.000 0.068 0.000 1.029 73 A HN 1.296 nan 8.150 nan 0.000 0.489 74 F N 1.553 121.359 119.950 -0.239 0.000 2.495 74 F HA 0.682 5.209 4.527 0.000 0.000 0.327 74 F C 0.004 175.639 175.800 -0.275 0.000 1.103 74 F CA -0.069 57.666 58.000 -0.442 0.000 0.949 74 F CB 2.183 40.552 39.000 -1.053 0.000 1.142 74 F HN 0.582 nan 8.300 nan 0.000 0.457 75 T N 7.552 121.479 114.554 -1.044 0.000 3.041 75 T HA 0.628 4.978 4.350 0.000 0.000 0.321 75 T C -1.892 172.205 174.700 -1.006 0.000 1.184 75 T CA -0.484 61.054 62.100 -0.937 0.000 1.050 75 T CB 0.907 69.533 68.868 -0.402 0.000 1.159 75 T HN 0.765 nan 8.240 nan 0.000 0.469 76 I N 3.257 123.281 120.570 -0.911 0.000 2.752 76 I HA 0.666 4.836 4.170 0.000 0.000 0.295 76 I C -1.209 174.578 176.117 -0.551 0.000 1.219 76 I CA -0.926 59.979 61.300 -0.659 0.000 1.030 76 I CB 1.884 39.502 38.000 -0.636 0.000 1.259 76 I HN 0.651 nan 8.210 nan 0.000 0.423 77 R N 5.573 125.791 120.500 -0.469 0.000 2.513 77 R HA 0.486 4.826 4.340 0.000 0.000 0.301 77 R C -1.907 174.173 176.300 -0.366 0.000 0.968 77 R CA -0.411 55.489 56.100 -0.334 0.000 0.872 77 R CB 1.374 31.572 30.300 -0.170 0.000 1.177 77 R HN 0.546 nan 8.270 nan 0.000 0.444 78 Y N 0.791 121.096 120.300 0.008 0.000 2.458 78 Y HA 0.298 4.848 4.550 0.000 0.000 0.322 78 Y C 1.695 177.591 175.900 -0.007 0.000 1.259 78 Y CA 0.213 58.328 58.100 0.024 0.000 1.302 78 Y CB 1.176 39.669 38.460 0.057 0.000 1.314 78 Y HN 0.829 nan 8.280 nan 0.000 0.509 79 G N 0.007 108.907 108.800 0.166 0.000 2.450 79 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 79 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 79 G C 0.841 175.740 174.900 -0.002 0.000 1.130 79 G CA 1.204 46.320 45.100 0.027 0.000 0.760 79 G HN 0.779 nan 8.290 nan 0.000 0.557 80 D N -1.142 119.279 120.400 0.036 0.000 2.349 80 D HA 0.251 4.891 4.640 0.000 0.000 0.224 80 D C 1.727 178.057 176.300 0.050 0.000 1.029 80 D CA 0.799 54.813 54.000 0.022 0.000 0.879 80 D CB -0.356 40.456 40.800 0.019 0.000 0.906 80 D HN 0.488 nan 8.370 nan 0.000 0.528 81 G N 0.010 108.851 108.800 0.068 0.000 2.213 81 G HA2 -0.281 3.679 3.960 0.000 0.000 0.236 81 G HA3 -0.281 3.679 3.960 0.000 0.000 0.236 81 G C 0.471 175.412 174.900 0.069 0.000 0.991 81 G CA 0.265 45.397 45.100 0.052 0.000 0.629 81 G HN 0.814 nan 8.290 nan 0.000 0.517 82 S N 0.287 116.061 115.700 0.124 0.000 2.584 82 S HA 0.675 5.145 4.470 0.000 0.000 0.270 82 S C 0.231 174.935 174.600 0.174 0.000 1.346 82 S CA 1.021 59.311 58.200 0.150 0.000 1.018 82 S CB 1.789 65.097 63.200 0.180 0.000 0.899 82 S HN 1.887 nan 8.310 nan 0.000 0.542 83 T N -1.712 112.898 114.554 0.093 0.000 2.843 83 T HA 0.738 5.088 4.350 0.000 0.000 0.302 83 T C -0.878 173.751 174.700 -0.119 0.000 1.232 83 T CA -0.828 61.245 62.100 -0.046 0.000 1.009 83 T CB 1.445 70.246 68.868 -0.111 0.000 1.254 83 T HN 0.673 nan 8.240 nan 0.000 0.504 84 S N 0.668 116.178 115.700 -0.316 0.000 2.546 84 S HA 0.729 5.199 4.470 0.000 0.000 0.274 84 S C -1.428 172.874 174.600 -0.497 0.000 1.121 84 S CA -0.858 57.054 58.200 -0.481 0.000 0.887 84 S CB 1.950 64.563 63.200 -0.978 0.000 1.094 84 S HN 0.798 nan 8.310 nan 0.000 0.474 85 Q N 0.096 119.688 119.800 -0.347 0.000 2.389 85 Q HA 0.861 5.201 4.340 0.000 0.000 0.277 85 Q C 0.222 176.147 176.000 -0.126 0.000 1.082 85 Q CA -0.473 55.165 55.803 -0.275 0.000 0.810 85 Q CB 2.308 30.923 28.738 -0.204 0.000 1.374 85 Q HN 0.911 nan 8.270 nan 0.000 0.422 86 G N -0.209 108.565 108.800 -0.043 0.000 2.562 86 G HA2 0.561 4.521 3.960 0.000 0.000 0.190 86 G HA3 0.561 4.521 3.960 0.000 0.000 0.190 86 G C -1.318 173.569 174.900 -0.021 0.000 1.196 86 G CA -0.009 45.080 45.100 -0.018 0.000 0.986 86 G HN 0.764 nan 8.290 nan 0.000 0.512 87 T N -2.439 112.087 114.554 -0.047 0.000 2.900 87 T HA 0.585 4.935 4.350 0.000 0.000 0.295 87 T C -1.208 173.427 174.700 -0.107 0.000 1.044 87 T CA -0.550 61.536 62.100 -0.025 0.000 0.995 87 T CB 2.115 71.021 68.868 0.064 0.000 1.072 87 T HN 0.505 nan 8.240 nan 0.000 0.473 88 W N 0.808 122.114 121.300 0.010 0.000 2.218 88 W HA 0.582 5.242 4.660 0.000 0.000 0.326 88 W C 0.900 177.361 176.519 -0.097 0.000 1.276 88 W CA 0.336 57.620 57.345 -0.101 0.000 1.210 88 W CB 1.133 30.513 29.460 -0.134 0.000 1.143 88 W HN 1.200 nan 8.180 nan 0.000 0.563 89 G N 1.348 110.227 108.800 0.132 0.000 2.788 89 G HA2 0.737 4.697 3.960 0.000 0.000 0.293 89 G HA3 0.737 4.697 3.960 0.000 0.000 0.293 89 G C -1.754 173.017 174.900 -0.216 0.000 1.392 89 G CA -1.149 43.869 45.100 -0.138 0.000 0.810 89 G HN 0.300 nan 8.290 nan 0.000 0.508 90 K N -0.010 120.142 120.400 -0.413 0.000 2.464 90 K HA 0.624 4.944 4.320 0.000 0.000 0.253 90 K C -1.716 174.725 176.600 -0.265 0.000 0.933 90 K CA -0.801 55.329 56.287 -0.262 0.000 0.801 90 K CB 2.849 35.237 32.500 -0.187 0.000 1.271 90 K HN 0.460 nan 8.250 nan 0.000 0.430 91 D N -0.130 120.208 120.400 -0.105 0.000 2.665 91 D HA 0.207 4.847 4.640 0.000 0.000 0.287 91 D C -1.135 175.169 176.300 0.006 0.000 1.266 91 D CA -0.350 53.650 54.000 -0.001 0.000 0.830 91 D CB 2.225 43.115 40.800 0.150 0.000 1.356 91 D HN 0.354 nan 8.370 nan 0.000 0.437 92 T N 0.526 115.104 114.554 0.040 0.000 2.870 92 T HA 0.427 4.777 4.350 0.000 0.000 0.300 92 T C -0.051 174.669 174.700 0.034 0.000 0.989 92 T CA -0.199 61.921 62.100 0.034 0.000 1.139 92 T CB 0.682 69.577 68.868 0.044 0.000 0.920 92 T HN 0.098 nan 8.240 nan 0.000 0.537 93 V N 3.859 123.793 119.914 0.033 0.000 2.487 93 V HA 0.451 4.571 4.120 0.000 0.000 0.298 93 V C 0.150 176.251 176.094 0.012 0.000 1.028 93 V CA -0.744 61.587 62.300 0.053 0.000 0.860 93 V CB 2.156 34.044 31.823 0.108 0.000 0.991 93 V HN 0.959 nan 8.190 nan 0.000 0.427 94 T N 6.436 120.998 114.554 0.012 0.000 2.786 94 T HA 0.678 5.029 4.350 0.000 0.000 0.283 94 T C -0.438 174.243 174.700 -0.032 0.000 0.992 94 T CA -0.119 61.977 62.100 -0.008 0.000 0.954 94 T CB 0.867 69.742 68.868 0.012 0.000 0.934 94 T HN 0.401 nan 8.240 nan 0.000 0.440 95 I N 3.680 124.216 120.570 -0.058 0.000 2.439 95 I HA 0.317 4.487 4.170 0.000 0.000 0.283 95 I C 0.324 176.426 176.117 -0.025 0.000 1.023 95 I CA -0.789 60.469 61.300 -0.069 0.000 1.100 95 I CB 1.360 39.266 38.000 -0.157 0.000 1.238 95 I HN 0.561 nan 8.210 nan 0.000 0.445 96 N N 5.307 124.005 118.700 -0.003 0.000 2.699 96 N HA -0.219 4.521 4.740 0.000 0.000 0.256 96 N C 0.904 176.420 175.510 0.009 0.000 0.993 96 N CA 1.384 54.441 53.050 0.012 0.000 0.759 96 N CB -0.624 37.881 38.487 0.030 0.000 0.906 96 N HN 1.127 nan 8.380 nan 0.000 0.541 97 G N -2.483 106.320 108.800 0.004 0.000 2.179 97 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 97 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 97 G C 0.022 174.923 174.900 0.002 0.000 0.977 97 G CA 0.409 45.512 45.100 0.006 0.000 0.641 97 G HN 0.793 nan 8.290 nan 0.000 0.533 98 V N 1.502 121.411 119.914 -0.007 0.000 2.370 98 V HA 0.652 4.772 4.120 0.000 0.000 0.279 98 V C 0.415 176.494 176.094 -0.025 0.000 1.029 98 V CA -0.230 62.062 62.300 -0.014 0.000 0.870 98 V CB 1.653 33.465 31.823 -0.019 0.000 0.984 98 V HN 0.288 nan 8.190 nan 0.000 0.451 99 S N 5.823 121.513 115.700 -0.015 0.000 2.489 99 S HA 0.718 5.188 4.470 0.000 0.000 0.291 99 S C -0.234 174.356 174.600 -0.017 0.000 1.151 99 S CA -0.473 57.719 58.200 -0.012 0.000 1.082 99 S CB 1.048 64.249 63.200 0.002 0.000 1.019 99 S HN 0.665 nan 8.310 nan 0.000 0.492 100 I N 0.750 121.308 120.570 -0.020 0.000 2.441 100 I HA 0.655 4.825 4.170 0.000 0.000 0.295 100 I C 0.110 176.226 176.117 -0.001 0.000 0.994 100 I CA -0.764 60.527 61.300 -0.015 0.000 1.144 100 I CB 1.814 39.797 38.000 -0.028 0.000 1.314 100 I HN 0.502 nan 8.210 nan 0.000 0.445 101 T N 0.742 115.297 114.554 0.001 0.000 2.928 101 T HA 0.584 4.934 4.350 0.000 0.000 0.284 101 T C 0.937 175.636 174.700 -0.001 0.000 1.008 101 T CA -0.037 62.065 62.100 0.003 0.000 1.057 101 T CB 1.343 70.213 68.868 0.003 0.000 1.018 101 T HN 1.541 nan 8.240 nan 0.000 0.493 102 G N 1.050 109.845 108.800 -0.009 0.000 2.249 102 G HA2 -0.241 3.719 3.960 0.000 0.000 0.273 102 G HA3 -0.241 3.719 3.960 0.000 0.000 0.273 102 G C -0.080 174.808 174.900 -0.020 0.000 1.036 102 G CA 0.308 45.392 45.100 -0.026 0.000 0.824 102 G HN 1.042 nan 8.290 nan 0.000 0.504 103 Q N 0.098 119.895 119.800 -0.006 0.000 2.296 103 Q HA 0.470 4.810 4.340 0.000 0.000 0.262 103 Q C 0.525 176.524 176.000 -0.002 0.000 0.981 103 Q CA -0.164 55.655 55.803 0.026 0.000 0.905 103 Q CB 0.645 29.419 28.738 0.060 0.000 1.186 103 Q HN 0.577 nan 8.270 nan 0.000 0.399 104 Q N 4.549 124.352 119.800 0.005 0.000 2.297 104 Q HA 0.414 4.754 4.340 0.000 0.000 0.267 104 Q C -0.645 175.354 176.000 -0.002 0.000 1.006 104 Q CA -0.149 55.591 55.803 -0.106 0.000 0.896 104 Q CB 0.250 28.744 28.738 -0.406 0.000 1.186 104 Q HN 0.748 nan 8.270 nan 0.000 0.392 105 I N -0.304 120.255 120.570 -0.018 0.000 3.174 105 I HA 0.890 5.060 4.170 0.000 0.000 0.313 105 I C -1.377 174.648 176.117 -0.154 0.000 1.155 105 I CA -1.440 59.806 61.300 -0.090 0.000 0.977 105 I CB 2.143 39.924 38.000 -0.364 0.000 1.248 105 I HN 0.551 nan 8.210 nan 0.000 0.453 106 A N 1.763 124.293 122.820 -0.482 0.000 2.317 106 A HA 0.545 4.865 4.320 0.000 0.000 0.327 106 A C -1.172 176.208 177.584 -0.339 0.000 1.178 106 A CA -0.345 51.240 52.037 -0.753 0.000 0.817 106 A CB 0.973 18.791 19.000 -1.970 0.000 1.189 106 A HN 0.798 nan 8.150 nan 0.000 0.489 107 D N 2.242 122.551 120.400 -0.151 0.000 2.396 107 D HA 0.398 5.038 4.640 0.000 0.000 0.225 107 D C -0.792 175.507 176.300 -0.002 0.000 1.121 107 D CA 0.111 54.120 54.000 0.015 0.000 0.853 107 D CB 0.889 41.760 40.800 0.119 0.000 1.043 107 D HN 0.156 nan 8.370 nan 0.000 0.500 108 V N 4.080 124.031 119.914 0.061 0.000 2.383 108 V HA 0.237 4.357 4.120 0.000 0.000 0.275 108 V C 1.365 177.477 176.094 0.029 0.000 1.036 108 V CA -0.064 62.246 62.300 0.016 0.000 0.889 108 V CB 1.357 33.143 31.823 -0.061 0.000 0.985 108 V HN 0.826 nan 8.190 nan 0.000 0.459 109 T N 0.970 115.516 114.554 -0.014 0.000 3.054 109 T HA 0.230 4.580 4.350 0.000 0.000 0.255 109 T C 0.218 174.906 174.700 -0.021 0.000 1.035 109 T CA -0.204 61.891 62.100 -0.008 0.000 0.941 109 T CB -0.031 68.829 68.868 -0.014 0.000 1.026 109 T HN 0.744 nan 8.240 nan 0.000 0.533 110 Q N -0.082 119.688 119.800 -0.050 0.000 2.295 110 Q HA 0.642 4.982 4.340 0.000 0.000 0.268 110 Q C -1.629 174.314 176.000 -0.095 0.000 1.010 110 Q CA -0.872 54.900 55.803 -0.053 0.000 0.856 110 Q CB 2.072 30.776 28.738 -0.056 0.000 1.349 110 Q HN 0.046 nan 8.270 nan 0.000 0.412 111 T N -0.081 114.444 114.554 -0.048 0.000 2.942 111 T HA 0.370 4.720 4.350 0.000 0.000 0.327 111 T C -0.348 174.367 174.700 0.025 0.000 1.360 111 T CA 0.150 62.218 62.100 -0.054 0.000 1.055 111 T CB 1.678 70.505 68.868 -0.068 0.000 1.261 111 T HN 0.734 nan 8.240 nan 0.000 0.485 112 S N 1.702 117.426 115.700 0.040 0.000 2.568 112 S HA 0.364 4.835 4.470 0.000 0.000 0.232 112 S C 0.382 175.047 174.600 0.109 0.000 0.975 112 S CA -0.333 57.906 58.200 0.064 0.000 0.949 112 S CB -0.092 63.135 63.200 0.045 0.000 0.829 112 S HN 0.535 nan 8.310 nan 0.000 0.479 113 V N 2.640 122.660 119.914 0.176 0.000 2.644 113 V HA 0.270 4.390 4.120 0.000 0.000 0.295 113 V C 0.686 176.905 176.094 0.207 0.000 1.053 113 V CA -0.565 61.872 62.300 0.228 0.000 0.987 113 V CB 1.154 33.234 31.823 0.428 0.000 1.006 113 V HN 0.214 nan 8.190 nan 0.000 0.472 114 D N 1.721 122.196 120.400 0.126 0.000 2.312 114 D HA -0.009 4.631 4.640 0.000 0.000 0.211 114 D C 0.798 177.147 176.300 0.082 0.000 0.964 114 D CA 0.880 54.932 54.000 0.087 0.000 0.877 114 D CB 0.275 41.101 40.800 0.042 0.000 0.924 114 D HN 0.844 nan 8.370 nan 0.000 0.515 115 Q N -1.624 118.222 119.800 0.077 0.000 2.687 115 Q HA 0.506 4.846 4.340 0.000 0.000 0.295 115 Q C -0.087 175.757 176.000 -0.259 0.000 0.920 115 Q CA -1.103 54.684 55.803 -0.026 0.000 0.766 115 Q CB 0.678 29.376 28.738 -0.066 0.000 1.467 115 Q HN -0.073 nan 8.270 nan 0.000 0.415 116 G N 0.559 109.071 108.800 -0.481 0.000 2.664 116 G HA2 0.451 4.411 3.960 0.000 0.000 0.242 116 G HA3 0.451 4.411 3.960 0.000 0.000 0.242 116 G C -0.498 173.871 174.900 -0.885 0.000 1.225 116 G CA -0.482 43.926 45.100 -1.153 0.000 0.849 116 G HN 0.474 nan 8.290 nan 0.000 0.581 117 I N 0.259 120.146 120.570 -1.139 0.000 2.499 117 I HA 0.177 4.347 4.170 0.000 0.000 0.288 117 I C -0.906 175.098 176.117 -0.189 0.000 1.048 117 I CA -0.818 60.179 61.300 -0.506 0.000 1.062 117 I CB 2.256 40.079 38.000 -0.295 0.000 1.238 117 I HN 0.270 nan 8.210 nan 0.000 0.426 118 L N 6.749 127.863 121.223 -0.182 0.000 2.315 118 L HA 0.561 4.901 4.340 0.000 0.000 0.278 118 L C 0.363 177.161 176.870 -0.120 0.000 1.088 118 L CA -0.099 54.578 54.840 -0.272 0.000 0.899 118 L CB 0.269 41.956 42.059 -0.621 0.000 1.277 118 L HN 0.613 nan 8.230 nan 0.000 0.431 119 G N 5.346 114.176 108.800 0.051 0.000 2.364 119 G HA2 0.433 4.393 3.960 0.000 0.000 0.267 119 G HA3 0.433 4.393 3.960 0.000 0.000 0.267 119 G C 0.474 175.395 174.900 0.036 0.000 1.233 119 G CA -0.313 44.838 45.100 0.086 0.000 0.885 119 G HN 0.875 nan 8.290 nan 0.000 0.490 120 I N 1.340 121.887 120.570 -0.039 0.000 3.833 120 I HA 0.399 4.569 4.170 0.000 0.000 0.328 120 I C 0.887 177.024 176.117 0.034 0.000 1.554 120 I CA -0.758 60.513 61.300 -0.049 0.000 1.116 120 I CB 0.453 38.304 38.000 -0.248 0.000 1.182 120 I HN 0.399 nan 8.210 nan 0.000 0.459 121 G N 0.755 109.576 108.800 0.035 0.000 2.494 121 G HA2 0.277 4.237 3.960 0.000 0.000 0.270 121 G HA3 0.277 4.237 3.960 0.000 0.000 0.270 121 G C -0.884 174.030 174.900 0.023 0.000 1.423 121 G CA -0.389 44.713 45.100 0.004 0.000 1.055 121 G HN 0.167 nan 8.290 nan 0.000 0.536 122 Y N -0.057 120.293 120.300 0.083 0.000 2.497 122 Y HA 0.120 4.670 4.550 0.000 0.000 0.334 122 Y C 2.414 178.324 175.900 0.017 0.000 1.199 122 Y CA 0.546 58.675 58.100 0.049 0.000 1.425 122 Y CB 0.860 39.348 38.460 0.046 0.000 1.291 122 Y HN 0.576 nan 8.280 nan 0.000 0.562 123 T N -2.901 111.748 114.554 0.159 0.000 2.849 123 T HA -0.220 4.130 4.350 0.000 0.000 0.270 123 T C 1.824 176.534 174.700 0.018 0.000 1.066 123 T CA 1.370 63.462 62.100 -0.013 0.000 1.130 123 T CB -0.608 68.200 68.868 -0.100 0.000 0.864 123 T HN 0.645 nan 8.240 nan 0.000 0.481 124 S N 1.432 117.175 115.700 0.071 0.000 2.500 124 S HA -0.028 4.442 4.470 0.000 0.000 0.239 124 S C 1.666 176.339 174.600 0.122 0.000 0.989 124 S CA 0.894 59.130 58.200 0.061 0.000 0.951 124 S CB -0.661 62.539 63.200 -0.000 0.000 0.759 124 S HN 0.521 nan 8.310 nan 0.000 0.523 125 N N 1.491 120.286 118.700 0.159 0.000 2.235 125 N HA 0.189 4.929 4.740 0.000 0.000 0.209 125 N C -0.551 175.090 175.510 0.219 0.000 1.122 125 N CA -0.186 52.976 53.050 0.187 0.000 0.845 125 N CB 0.045 38.650 38.487 0.196 0.000 1.004 125 N HN 0.530 nan 8.380 nan 0.000 0.499 126 E N 0.024 120.343 120.200 0.197 0.000 2.392 126 E HA 0.197 4.547 4.350 0.000 0.000 0.264 126 E C -0.225 176.593 176.600 0.363 0.000 1.024 126 E CA -0.128 56.431 56.400 0.264 0.000 0.903 126 E CB 0.686 30.467 29.700 0.134 0.000 0.963 126 E HN 0.233 nan 8.360 nan 0.000 0.432 127 A N 3.009 126.109 122.820 0.468 0.000 2.915 127 A HA 0.182 4.502 4.320 0.000 0.000 0.292 127 A C 0.504 178.372 177.584 0.472 0.000 1.632 127 A CA -0.469 51.828 52.037 0.434 0.000 1.337 127 A CB -0.658 18.517 19.000 0.292 0.000 1.111 127 A HN 0.445 nan 8.150 nan 0.000 0.569 128 V N -1.265 118.725 119.914 0.126 0.000 3.006 128 V HA 0.441 4.561 4.120 0.000 0.000 0.357 128 V C -0.555 175.271 176.094 -0.446 0.000 1.377 128 V CA -0.478 61.763 62.300 -0.099 0.000 1.198 128 V CB -1.808 29.863 31.823 -0.255 0.000 1.216 128 V HN 0.489 nan 8.190 nan 0.000 0.520 129 Y N 0.840 121.222 120.300 0.137 0.000 2.509 129 Y HA 0.714 5.264 4.550 0.000 0.000 0.341 129 Y C 0.341 176.260 175.900 0.032 0.000 1.038 129 Y CA -1.407 56.733 58.100 0.067 0.000 1.089 129 Y CB 1.134 39.615 38.460 0.035 0.000 1.241 129 Y HN 0.329 nan 8.280 nan 0.000 0.468 130 D N -1.699 118.796 120.400 0.159 0.000 2.411 130 D HA 0.093 4.733 4.640 0.000 0.000 0.251 130 D C 1.056 177.388 176.300 0.055 0.000 1.201 130 D CA -0.348 53.694 54.000 0.070 0.000 0.996 130 D CB 0.388 41.216 40.800 0.047 0.000 1.101 130 D HN 0.619 nan 8.370 nan 0.000 0.504 131 T N -3.295 111.260 114.554 0.002 0.000 3.051 131 T HA -0.128 4.222 4.350 0.000 0.000 0.269 131 T C 1.563 176.260 174.700 -0.005 0.000 1.127 131 T CA 0.959 63.049 62.100 -0.017 0.000 1.107 131 T CB -0.690 68.154 68.868 -0.040 0.000 0.898 131 T HN 0.449 nan 8.240 nan 0.000 0.517 132 S N 0.503 116.210 115.700 0.012 0.000 2.496 132 S HA 0.404 4.874 4.470 0.000 0.000 0.224 132 S C 1.994 176.604 174.600 0.018 0.000 0.996 132 S CA 0.414 58.621 58.200 0.012 0.000 0.927 132 S CB -0.553 62.657 63.200 0.017 0.000 0.774 132 S HN 1.129 nan 8.310 nan 0.000 0.524 133 G N 1.346 110.170 108.800 0.041 0.000 2.176 133 G HA2 -0.264 3.696 3.960 0.000 0.000 0.232 133 G HA3 -0.264 3.696 3.960 0.000 0.000 0.232 133 G C 0.088 175.067 174.900 0.132 0.000 0.986 133 G CA -0.034 45.087 45.100 0.035 0.000 0.643 133 G HN 0.734 nan 8.290 nan 0.000 0.522 134 R N 1.020 121.602 120.500 0.137 0.000 2.442 134 R HA 0.390 4.730 4.340 0.000 0.000 0.291 134 R C 0.448 176.878 176.300 0.217 0.000 1.069 134 R CA -0.177 56.011 56.100 0.146 0.000 1.022 134 R CB 0.302 30.651 30.300 0.083 0.000 0.976 134 R HN 0.397 nan 8.270 nan 0.000 0.443 135 Q N 2.456 122.377 119.800 0.200 0.000 2.293 135 Q HA 0.027 4.367 4.340 0.000 0.000 0.263 135 Q C 0.249 176.235 176.000 -0.023 0.000 1.002 135 Q CA 0.150 55.961 55.803 0.013 0.000 0.910 135 Q CB 1.036 29.747 28.738 -0.045 0.000 1.185 135 Q HN 0.827 nan 8.270 nan 0.000 0.401 136 T N -0.409 114.116 114.554 -0.048 0.000 3.001 136 T HA 0.175 4.525 4.350 0.000 0.000 0.251 136 T C 0.520 175.204 174.700 -0.027 0.000 1.040 136 T CA 0.068 62.170 62.100 0.003 0.000 0.985 136 T CB 0.649 69.555 68.868 0.063 0.000 1.011 136 T HN 0.441 nan 8.240 nan 0.000 0.509 137 T N 2.217 116.709 114.554 -0.103 0.000 2.932 137 T HA 0.544 4.894 4.350 0.000 0.000 0.318 137 T C -3.143 171.436 174.700 -0.201 0.000 1.265 137 T CA -1.535 60.458 62.100 -0.178 0.000 1.036 137 T CB 1.814 70.486 68.868 -0.326 0.000 1.209 137 T HN -0.173 nan 8.240 nan 0.000 0.484 138 P HA 0.257 nan 4.420 nan 0.000 0.269 138 P C -0.497 176.747 177.300 -0.092 0.000 1.215 138 P CA -0.304 62.726 63.100 -0.116 0.000 0.780 138 P CB 0.282 31.931 31.700 -0.084 0.000 0.898 139 N N 1.017 119.678 118.700 -0.066 0.000 2.381 139 N HA 0.233 4.973 4.740 0.000 0.000 0.241 139 N C -0.425 175.077 175.510 -0.013 0.000 1.279 139 N CA 0.681 53.699 53.050 -0.054 0.000 0.896 139 N CB -0.091 38.351 38.487 -0.075 0.000 1.118 139 N HN 0.477 nan 8.380 nan 0.000 0.438 140 Y N -2.830 117.396 120.300 -0.123 0.000 2.705 140 Y HA 0.467 5.017 4.550 0.000 0.000 0.332 140 Y C -1.515 174.352 175.900 -0.054 0.000 1.221 140 Y CA -1.578 56.450 58.100 -0.120 0.000 1.059 140 Y CB 0.700 39.033 38.460 -0.212 0.000 1.298 140 Y HN 0.216 nan 8.280 nan 0.000 0.459 141 D N 2.954 123.387 120.400 0.056 0.000 2.342 141 D HA 0.108 4.748 4.640 0.000 0.000 0.260 141 D C -0.117 176.230 176.300 0.079 0.000 1.278 141 D CA 0.224 54.231 54.000 0.012 0.000 0.910 141 D CB 0.202 41.036 40.800 0.056 0.000 1.079 141 D HN 0.646 nan 8.370 nan 0.000 0.496 142 N N 0.818 119.462 118.700 -0.094 0.000 2.366 142 N HA 0.012 4.752 4.740 0.000 0.000 0.277 142 N C 1.136 176.694 175.510 0.080 0.000 1.275 142 N CA -0.650 52.438 53.050 0.064 0.000 0.964 142 N CB 0.109 38.587 38.487 -0.016 0.000 1.167 142 N HN 0.036 nan 8.380 nan 0.000 0.568 143 V N 0.298 120.259 119.914 0.079 0.000 2.252 143 V HA -0.162 3.958 4.120 0.000 0.000 0.249 143 V C -0.743 175.308 176.094 -0.072 0.000 1.056 143 V CA 2.285 64.571 62.300 -0.024 0.000 1.022 143 V CB -1.641 30.103 31.823 -0.133 0.000 0.641 143 V HN 0.649 nan 8.190 nan 0.000 0.445 144 P HA -0.100 nan 4.420 nan 0.000 0.216 144 P C 1.886 179.213 177.300 0.046 0.000 1.150 144 P CA 1.217 64.348 63.100 0.052 0.000 0.837 144 P CB -0.073 31.754 31.700 0.213 0.000 0.786 145 V N -0.539 119.398 119.914 0.039 0.000 2.343 145 V HA -0.235 3.885 4.120 0.000 0.000 0.247 145 V C 2.247 178.353 176.094 0.019 0.000 1.051 145 V CA 2.550 64.869 62.300 0.032 0.000 1.036 145 V CB -1.769 30.066 31.823 0.019 0.000 0.654 145 V HN 0.197 nan 8.190 nan 0.000 0.451 146 T N 0.265 114.827 114.554 0.013 0.000 2.821 146 T HA -0.057 4.293 4.350 0.000 0.000 0.267 146 T C 1.914 176.606 174.700 -0.014 0.000 1.046 146 T CA 1.203 63.307 62.100 0.006 0.000 1.139 146 T CB -0.261 68.618 68.868 0.017 0.000 0.871 146 T HN 0.274 nan 8.240 nan 0.000 0.454 147 L N 0.845 122.043 121.223 -0.040 0.000 2.013 147 L HA -0.176 4.164 4.340 0.000 0.000 0.212 147 L C 2.741 179.607 176.870 -0.008 0.000 1.073 147 L CA 1.562 56.371 54.840 -0.051 0.000 0.753 147 L CB -0.474 41.522 42.059 -0.105 0.000 0.890 147 L HN 0.222 nan 8.230 nan 0.000 0.432 148 K N 0.667 121.074 120.400 0.013 0.000 2.025 148 K HA -0.246 4.074 4.320 0.000 0.000 0.207 148 K C 2.248 178.858 176.600 0.016 0.000 1.049 148 K CA 1.603 57.904 56.287 0.024 0.000 0.933 148 K CB 0.005 32.527 32.500 0.036 0.000 0.714 148 K HN 0.032 nan 8.250 nan 0.000 0.438 149 K N 0.662 121.070 120.400 0.013 0.000 2.103 149 K HA -0.161 4.159 4.320 0.000 0.000 0.207 149 K C 1.586 178.190 176.600 0.007 0.000 1.048 149 K CA 1.635 57.928 56.287 0.011 0.000 0.930 149 K CB 0.142 32.648 32.500 0.011 0.000 0.716 149 K HN 0.244 nan 8.250 nan 0.000 0.444 150 Q N -1.310 118.491 119.800 0.003 0.000 2.246 150 Q HA 0.137 4.477 4.340 0.000 0.000 0.202 150 Q C 0.316 176.318 176.000 0.002 0.000 0.883 150 Q CA 0.380 56.184 55.803 0.001 0.000 0.952 150 Q CB 1.060 29.796 28.738 -0.004 0.000 1.078 150 Q HN 0.580 nan 8.270 nan 0.000 0.493 151 G N 1.292 110.096 108.800 0.006 0.000 2.143 151 G HA2 -0.254 3.706 3.960 0.000 0.000 0.249 151 G HA3 -0.254 3.706 3.960 0.000 0.000 0.249 151 G C 0.918 175.825 174.900 0.011 0.000 0.981 151 G CA 0.296 45.402 45.100 0.010 0.000 0.665 151 G HN 0.136 nan 8.290 nan 0.000 0.528 152 K N -0.118 120.287 120.400 0.007 0.000 2.243 152 K HA 0.276 4.596 4.320 0.000 0.000 0.201 152 K C 1.565 178.181 176.600 0.027 0.000 1.051 152 K CA 1.446 57.737 56.287 0.008 0.000 0.970 152 K CB 0.085 32.577 32.500 -0.013 0.000 0.755 152 K HN 0.936 nan 8.250 nan 0.000 0.465 153 I N -3.748 116.842 120.570 0.035 0.000 2.969 153 I HA 0.383 4.553 4.170 0.000 0.000 0.307 153 I C 0.863 177.008 176.117 0.046 0.000 1.149 153 I CA -1.018 60.316 61.300 0.057 0.000 1.008 153 I CB 2.594 40.652 38.000 0.097 0.000 1.232 153 I HN -0.276 nan 8.210 nan 0.000 0.435 154 R N 0.868 121.397 120.500 0.047 0.000 2.140 154 R HA 0.227 4.567 4.340 0.000 0.000 0.213 154 R C -0.137 176.185 176.300 0.037 0.000 1.059 154 R CA 1.039 57.160 56.100 0.036 0.000 1.000 154 R CB 0.341 30.660 30.300 0.031 0.000 0.910 154 R HN 0.856 nan 8.270 nan 0.000 0.455 155 T N 0.053 114.635 114.554 0.046 0.000 2.900 155 T HA 0.113 4.463 4.350 0.000 0.000 0.295 155 T C -1.049 173.684 174.700 0.056 0.000 1.044 155 T CA -0.713 61.411 62.100 0.040 0.000 0.995 155 T CB 1.710 70.596 68.868 0.028 0.000 1.072 155 T HN -0.015 nan 8.240 nan 0.000 0.473 156 N N 2.224 120.953 118.700 0.048 0.000 2.549 156 N HA 0.437 5.177 4.740 0.000 0.000 0.267 156 N C -0.885 174.625 175.510 0.000 0.000 1.182 156 N CA -0.184 52.904 53.050 0.062 0.000 1.019 156 N CB -0.428 38.096 38.487 0.061 0.000 1.380 156 N HN 0.826 nan 8.380 nan 0.000 0.505 157 A N 2.768 125.597 122.820 0.015 0.000 2.594 157 A HA 0.683 5.003 4.320 0.000 0.000 0.295 157 A C -1.923 175.637 177.584 -0.040 0.000 1.071 157 A CA -0.730 51.230 52.037 -0.128 0.000 0.685 157 A CB 1.108 20.074 19.000 -0.056 0.000 1.285 157 A HN 0.492 nan 8.150 nan 0.000 0.405 158 Y N -1.673 118.629 120.300 0.003 0.000 2.558 158 Y HA 0.781 5.332 4.550 0.000 0.000 0.333 158 Y C -0.439 175.420 175.900 -0.068 0.000 1.125 158 Y CA -1.176 56.847 58.100 -0.127 0.000 1.039 158 Y CB 0.916 39.124 38.460 -0.420 0.000 1.331 158 Y HN 0.456 nan 8.280 nan 0.000 0.456 159 S N 2.453 118.200 115.700 0.078 0.000 2.475 159 S HA 0.652 5.122 4.470 0.000 0.000 0.298 159 S C -1.327 173.197 174.600 -0.127 0.000 1.119 159 S CA -0.605 57.599 58.200 0.007 0.000 1.085 159 S CB 1.358 64.626 63.200 0.112 0.000 1.028 159 S HN 0.665 nan 8.310 nan 0.000 0.489 160 L N 3.974 125.064 121.223 -0.222 0.000 2.305 160 L HA 0.538 4.878 4.340 0.000 0.000 0.284 160 L C -1.501 175.144 176.870 -0.374 0.000 1.013 160 L CA -0.468 54.239 54.840 -0.221 0.000 0.819 160 L CB 0.949 42.991 42.059 -0.027 0.000 1.227 160 L HN 0.722 nan 8.230 nan 0.000 0.417 161 Y N 5.544 125.613 120.300 -0.385 0.000 2.749 161 Y HA 0.376 4.926 4.550 0.000 0.000 0.343 161 Y C 0.204 175.979 175.900 -0.209 0.000 1.015 161 Y CA -0.690 57.253 58.100 -0.263 0.000 1.270 161 Y CB 0.718 39.143 38.460 -0.059 0.000 1.097 161 Y HN 0.670 nan 8.280 nan 0.000 0.571 162 L N 2.760 123.701 121.223 -0.469 0.000 2.265 162 L HA -0.151 4.189 4.340 0.000 0.000 0.215 162 L C 1.022 177.563 176.870 -0.549 0.000 1.117 162 L CA 1.042 55.492 54.840 -0.649 0.000 0.782 162 L CB -0.454 41.128 42.059 -0.794 0.000 0.914 162 L HN 0.751 nan 8.230 nan 0.000 0.441 163 N N -0.287 117.931 118.700 -0.802 0.000 6.874 163 N HA -0.198 4.542 4.740 0.000 0.000 0.421 163 N C 0.016 175.211 175.510 -0.525 0.000 0.945 163 N CA 0.805 53.392 53.050 -0.771 0.000 1.414 163 N CB -0.322 37.823 38.487 -0.571 0.000 0.811 163 N HN 0.272 nan 8.380 nan 0.000 0.316 164 S N -0.138 115.023 115.700 -0.898 0.000 2.600 164 S HA 0.416 4.886 4.470 0.000 0.000 0.265 164 S C -1.551 172.820 174.600 -0.381 0.000 1.325 164 S CA -0.142 57.476 58.200 -0.969 0.000 1.002 164 S CB 1.269 63.717 63.200 -1.253 0.000 0.921 164 S HN 0.478 nan 8.310 nan 0.000 0.554 165 P HA -0.096 nan 4.420 nan 0.000 0.217 165 P C 1.338 178.579 177.300 -0.098 0.000 1.148 165 P CA 1.662 64.712 63.100 -0.083 0.000 0.828 165 P CB -0.170 31.528 31.700 -0.004 0.000 0.783 166 S N -2.429 113.192 115.700 -0.132 0.000 2.556 166 S HA 0.379 4.849 4.470 0.000 0.000 0.216 166 S C 0.961 175.493 174.600 -0.115 0.000 0.970 166 S CA -0.290 57.846 58.200 -0.106 0.000 0.912 166 S CB -0.631 62.518 63.200 -0.085 0.000 0.790 166 S HN 0.092 nan 8.310 nan 0.000 0.504 167 A N 1.585 124.314 122.820 -0.152 0.000 2.407 167 A HA 0.377 4.697 4.320 0.000 0.000 0.248 167 A C 0.978 178.516 177.584 -0.076 0.000 1.082 167 A CA -0.331 51.633 52.037 -0.123 0.000 0.785 167 A CB 0.192 19.090 19.000 -0.170 0.000 1.020 167 A HN 0.502 nan 8.150 nan 0.000 0.489 168 E N -0.097 120.072 120.200 -0.053 0.000 2.158 168 E HA -0.008 4.342 4.350 0.000 0.000 0.191 168 E C 0.385 176.972 176.600 -0.021 0.000 0.982 168 E CA 1.371 57.745 56.400 -0.044 0.000 0.823 168 E CB 0.118 29.798 29.700 -0.033 0.000 0.766 168 E HN 0.859 nan 8.360 nan 0.000 0.468 169 T N -2.119 112.439 114.554 0.005 0.000 2.916 169 T HA 0.646 4.996 4.350 0.000 0.000 0.305 169 T C 0.005 174.737 174.700 0.053 0.000 1.119 169 T CA -0.733 61.393 62.100 0.043 0.000 1.008 169 T CB 2.184 71.077 68.868 0.041 0.000 1.129 169 T HN 0.040 nan 8.240 nan 0.000 0.480 170 G N 0.265 109.109 108.800 0.073 0.000 3.209 170 G HA2 0.759 4.720 3.960 0.000 0.000 0.236 170 G HA3 0.759 4.720 3.960 0.000 0.000 0.236 170 G C -1.188 173.783 174.900 0.118 0.000 1.329 170 G CA -0.957 44.170 45.100 0.046 0.000 1.015 170 G HN 0.926 nan 8.290 nan 0.000 0.571 171 T N 0.037 114.684 114.554 0.154 0.000 3.032 171 T HA 0.443 4.793 4.350 0.000 0.000 0.312 171 T C -1.050 173.650 174.700 -0.000 0.000 1.078 171 T CA -0.174 61.985 62.100 0.098 0.000 1.028 171 T CB 1.725 70.679 68.868 0.144 0.000 1.091 171 T HN 0.536 nan 8.240 nan 0.000 0.457 172 I N 3.601 124.113 120.570 -0.097 0.000 2.412 172 I HA 0.618 4.788 4.170 0.000 0.000 0.296 172 I C -1.216 174.760 176.117 -0.235 0.000 0.987 172 I CA -1.318 59.836 61.300 -0.243 0.000 1.180 172 I CB 0.740 38.468 38.000 -0.453 0.000 1.340 172 I HN 0.626 nan 8.210 nan 0.000 0.455 173 I N 7.740 128.182 120.570 -0.213 0.000 2.382 173 I HA 0.274 4.444 4.170 0.000 0.000 0.285 173 I C -0.936 175.102 176.117 -0.132 0.000 1.007 173 I CA -0.473 60.772 61.300 -0.092 0.000 1.142 173 I CB 0.989 39.010 38.000 0.035 0.000 1.289 173 I HN 0.397 nan 8.210 nan 0.000 0.453 174 F N 3.896 123.886 119.950 0.066 0.000 2.467 174 F HA 0.373 4.900 4.527 0.000 0.000 0.362 174 F C 1.534 177.381 175.800 0.078 0.000 1.090 174 F CA 0.302 58.358 58.000 0.094 0.000 1.202 174 F CB 0.956 39.980 39.000 0.039 0.000 1.113 174 F HN 0.763 nan 8.300 nan 0.000 0.541 175 G N 2.128 111.070 108.800 0.236 0.000 2.179 175 G HA2 0.011 3.971 3.960 0.000 0.000 0.257 175 G HA3 0.011 3.971 3.960 0.000 0.000 0.257 175 G C 0.137 175.099 174.900 0.103 0.000 1.010 175 G CA -0.030 45.158 45.100 0.146 0.000 0.736 175 G HN 1.302 nan 8.290 nan 0.000 0.513 176 G N -2.561 106.299 108.800 0.099 0.000 2.682 176 G HA2 0.784 4.744 3.960 0.000 0.000 0.290 176 G HA3 0.784 4.744 3.960 0.000 0.000 0.290 176 G C -1.391 173.572 174.900 0.104 0.000 1.425 176 G CA 0.087 45.238 45.100 0.084 0.000 0.807 176 G HN 1.493 nan 8.290 nan 0.000 0.482 177 V N -0.107 119.872 119.914 0.108 0.000 2.851 177 V HA 0.615 4.735 4.120 0.000 0.000 0.307 177 V C -1.732 174.414 176.094 0.088 0.000 1.129 177 V CA -0.822 61.580 62.300 0.169 0.000 0.932 177 V CB 2.132 34.045 31.823 0.150 0.000 1.024 177 V HN 0.751 nan 8.190 nan 0.000 0.426 178 D N 4.602 125.042 120.400 0.066 0.000 2.428 178 D HA 0.299 4.939 4.640 0.000 0.000 0.221 178 D C 0.679 176.750 176.300 -0.381 0.000 1.123 178 D CA -0.114 53.802 54.000 -0.140 0.000 0.869 178 D CB 0.921 41.654 40.800 -0.113 0.000 1.032 178 D HN 0.618 nan 8.370 nan 0.000 0.506 179 N N 2.250 120.785 118.700 -0.276 0.000 2.571 179 N HA -0.067 4.673 4.740 0.000 0.000 0.189 179 N C 1.152 176.251 175.510 -0.684 0.000 1.154 179 N CA 0.199 52.992 53.050 -0.428 0.000 0.907 179 N CB 0.441 38.806 38.487 -0.203 0.000 0.977 179 N HN 0.447 nan 8.380 nan 0.000 0.449 180 A N 0.476 122.994 122.820 -0.502 0.000 2.132 180 A HA 0.058 4.378 4.320 0.000 0.000 0.213 180 A C 1.686 178.993 177.584 -0.463 0.000 1.154 180 A CA 0.590 52.372 52.037 -0.424 0.000 0.753 180 A CB 0.132 18.974 19.000 -0.264 0.000 0.826 180 A HN 0.064 nan 8.150 nan 0.000 0.469 181 K N -0.328 119.722 120.400 -0.582 0.000 2.493 181 K HA 0.241 4.561 4.320 0.000 0.000 0.207 181 K C -0.986 175.506 176.600 -0.180 0.000 1.033 181 K CA -0.157 55.899 56.287 -0.386 0.000 1.161 181 K CB 0.075 32.286 32.500 -0.480 0.000 0.873 181 K HN 0.729 nan 8.250 nan 0.000 0.491 182 Y N -3.913 116.234 120.300 -0.255 0.000 2.597 182 Y HA 0.521 5.071 4.550 0.000 0.000 0.340 182 Y C -0.540 175.296 175.900 -0.107 0.000 1.097 182 Y CA -1.445 56.574 58.100 -0.136 0.000 1.037 182 Y CB 0.913 39.304 38.460 -0.113 0.000 1.305 182 Y HN -0.315 nan 8.280 nan 0.000 0.463 183 S N 1.305 117.072 115.700 0.113 0.000 2.585 183 S HA 0.675 5.145 4.470 0.000 0.000 0.277 183 S C 0.486 175.186 174.600 0.167 0.000 1.241 183 S CA 0.118 58.359 58.200 0.068 0.000 1.041 183 S CB 0.892 64.116 63.200 0.040 0.000 0.987 183 S HN 1.572 nan 8.310 nan 0.000 0.512 184 G N 2.874 111.738 108.800 0.106 0.000 2.601 184 G HA2 -0.211 3.749 3.960 0.000 0.000 0.252 184 G HA3 -0.211 3.749 3.960 0.000 0.000 0.252 184 G C -0.955 174.058 174.900 0.189 0.000 1.294 184 G CA -0.253 44.914 45.100 0.111 0.000 0.912 184 G HN 0.683 nan 8.290 nan 0.000 0.574 185 K N -0.506 119.966 120.400 0.120 0.000 2.156 185 K HA 0.639 4.959 4.320 0.000 0.000 0.254 185 K C 0.378 176.953 176.600 -0.042 0.000 0.950 185 K CA -0.826 55.522 56.287 0.102 0.000 0.849 185 K CB 1.711 34.244 32.500 0.054 0.000 1.100 185 K HN 0.443 nan 8.250 nan 0.000 0.434 186 L N 1.935 123.036 121.223 -0.204 0.000 2.490 186 L HA 0.068 4.408 4.340 0.000 0.000 0.274 186 L C -0.245 176.545 176.870 -0.133 0.000 1.201 186 L CA -0.289 54.375 54.840 -0.292 0.000 0.869 186 L CB 0.274 42.110 42.059 -0.370 0.000 1.123 186 L HN 0.254 nan 8.230 nan 0.000 0.484 187 V N 3.095 122.940 119.914 -0.114 0.000 2.417 187 V HA 0.455 4.575 4.120 0.000 0.000 0.291 187 V C 0.419 176.465 176.094 -0.081 0.000 1.024 187 V CA -0.690 61.573 62.300 -0.062 0.000 0.861 187 V CB 1.562 33.376 31.823 -0.016 0.000 0.985 187 V HN 0.867 nan 8.190 nan 0.000 0.436 188 A N 5.014 127.797 122.820 -0.060 0.000 2.354 188 A HA 0.593 4.913 4.320 0.000 0.000 0.281 188 A C 0.067 177.621 177.584 -0.051 0.000 1.174 188 A CA -0.347 51.649 52.037 -0.068 0.000 0.828 188 A CB 0.133 19.105 19.000 -0.047 0.000 1.099 188 A HN 0.738 nan 8.150 nan 0.000 0.516 189 E N 2.103 122.256 120.200 -0.078 0.000 2.179 189 E HA 0.249 4.600 4.350 0.000 0.000 0.275 189 E C -0.545 176.035 176.600 -0.033 0.000 0.945 189 E CA -0.679 55.693 56.400 -0.047 0.000 0.792 189 E CB 1.368 31.013 29.700 -0.091 0.000 1.125 189 E HN 0.638 nan 8.360 nan 0.000 0.397 190 Q N 1.148 120.951 119.800 0.005 0.000 2.304 190 Q HA 0.215 4.555 4.340 0.000 0.000 0.260 190 Q C -0.072 175.947 176.000 0.032 0.000 0.965 190 Q CA -0.393 55.420 55.803 0.016 0.000 0.898 190 Q CB 1.309 30.061 28.738 0.024 0.000 1.196 190 Q HN 0.260 nan 8.270 nan 0.000 0.402 191 V N 3.002 122.945 119.914 0.049 0.000 2.572 191 V HA -0.012 4.108 4.120 0.000 0.000 0.291 191 V C 1.518 177.658 176.094 0.076 0.000 1.039 191 V CA 0.736 63.090 62.300 0.088 0.000 1.055 191 V CB 0.709 32.636 31.823 0.174 0.000 0.969 191 V HN 0.960 nan 8.190 nan 0.000 0.482 192 T N 0.012 114.612 114.554 0.077 0.000 3.086 192 T HA 0.163 4.513 4.350 0.000 0.000 0.250 192 T C 0.598 175.323 174.700 0.042 0.000 1.074 192 T CA 0.353 62.484 62.100 0.053 0.000 0.988 192 T CB 0.250 69.151 68.868 0.055 0.000 0.988 192 T HN 0.561 nan 8.240 nan 0.000 0.530 193 S N 0.526 116.260 115.700 0.057 0.000 2.548 193 S HA 0.514 4.984 4.470 0.000 0.000 0.286 193 S C 1.063 175.646 174.600 -0.027 0.000 1.098 193 S CA -0.120 58.100 58.200 0.034 0.000 0.930 193 S CB 1.903 65.148 63.200 0.075 0.000 1.070 193 S HN 0.313 nan 8.310 nan 0.000 0.480 194 S N 2.681 118.330 115.700 -0.085 0.000 2.527 194 S HA 0.060 4.530 4.470 0.000 0.000 0.222 194 S C 1.299 175.734 174.600 -0.275 0.000 0.985 194 S CA 0.470 58.541 58.200 -0.215 0.000 0.921 194 S CB -0.155 62.962 63.200 -0.138 0.000 0.772 194 S HN 0.752 nan 8.310 nan 0.000 0.529 195 Q N 0.230 119.992 119.800 -0.063 0.000 2.422 195 Q HA 0.526 4.866 4.340 0.000 0.000 0.255 195 Q C 0.369 176.531 176.000 0.270 0.000 0.864 195 Q CA 0.420 56.264 55.803 0.068 0.000 0.968 195 Q CB 0.857 29.633 28.738 0.063 0.000 1.130 195 Q HN 0.627 nan 8.270 nan 0.000 0.556 196 A N 0.260 123.233 122.820 0.256 0.000 2.356 196 A HA 0.570 4.890 4.320 0.000 0.000 0.323 196 A C -1.063 176.702 177.584 0.300 0.000 1.119 196 A CA -0.628 51.562 52.037 0.255 0.000 0.790 196 A CB 0.938 20.030 19.000 0.153 0.000 1.273 196 A HN 0.314 nan 8.150 nan 0.000 0.452 197 L N 2.633 123.982 121.223 0.210 0.000 2.423 197 L HA 0.256 4.596 4.340 0.000 0.000 0.249 197 L C 0.307 177.268 176.870 0.151 0.000 1.276 197 L CA -0.067 54.880 54.840 0.180 0.000 1.199 197 L CB -0.450 41.702 42.059 0.154 0.000 1.407 197 L HN 0.824 nan 8.230 nan 0.000 0.410 198 T N -0.404 114.235 114.554 0.142 0.000 2.856 198 T HA 0.793 5.143 4.350 0.000 0.000 0.283 198 T C -0.266 174.490 174.700 0.093 0.000 1.008 198 T CA -0.732 61.433 62.100 0.108 0.000 0.997 198 T CB 2.356 71.290 68.868 0.110 0.000 0.992 198 T HN 0.296 nan 8.240 nan 0.000 0.454 199 I N -1.376 119.252 120.570 0.096 0.000 3.042 199 I HA 0.724 4.894 4.170 0.000 0.000 0.310 199 I C -0.526 175.719 176.117 0.213 0.000 1.117 199 I CA -1.270 60.095 61.300 0.109 0.000 1.003 199 I CB 2.324 40.333 38.000 0.016 0.000 1.228 199 I HN 0.509 nan 8.210 nan 0.000 0.443 200 S N 3.684 119.514 115.700 0.216 0.000 2.455 200 S HA 0.353 4.823 4.470 0.000 0.000 0.278 200 S C -0.360 174.437 174.600 0.330 0.000 1.216 200 S CA -0.355 57.976 58.200 0.218 0.000 1.055 200 S CB 0.382 63.666 63.200 0.140 0.000 0.939 200 S HN 0.468 nan 8.310 nan 0.000 0.494 201 L N 4.423 125.812 121.223 0.276 0.000 2.264 201 L HA 0.572 4.912 4.340 0.000 0.000 0.287 201 L C 0.801 177.752 176.870 0.134 0.000 1.039 201 L CA -0.136 54.772 54.840 0.113 0.000 0.829 201 L CB 0.321 42.493 42.059 0.188 0.000 1.211 201 L HN 0.667 nan 8.230 nan 0.000 0.427 202 A N 3.492 126.321 122.820 0.015 0.000 1.898 202 A HA 0.258 4.578 4.320 0.000 0.000 0.214 202 A C 0.851 178.469 177.584 0.057 0.000 1.183 202 A CA 1.182 53.242 52.037 0.038 0.000 0.622 202 A CB -0.333 18.683 19.000 0.028 0.000 0.824 202 A HN 0.859 nan 8.150 nan 0.000 0.444 203 S N -2.944 112.762 115.700 0.010 0.000 2.588 203 S HA 0.589 5.059 4.470 0.000 0.000 0.269 203 S C -1.322 173.251 174.600 -0.045 0.000 1.157 203 S CA -0.573 57.655 58.200 0.047 0.000 0.824 203 S CB 1.470 64.693 63.200 0.037 0.000 1.126 203 S HN 0.504 nan 8.310 nan 0.000 0.464 204 V N 2.040 121.953 119.914 -0.001 0.000 2.531 204 V HA 0.557 4.677 4.120 0.000 0.000 0.301 204 V C -1.196 174.862 176.094 -0.059 0.000 1.034 204 V CA -0.747 61.425 62.300 -0.213 0.000 0.865 204 V CB 1.691 33.310 31.823 -0.339 0.000 0.995 204 V HN 0.896 nan 8.190 nan 0.000 0.424 205 N N 4.083 122.699 118.700 -0.140 0.000 2.425 205 N HA 0.712 5.452 4.740 0.000 0.000 0.268 205 N C -1.083 174.391 175.510 -0.059 0.000 0.991 205 N CA -0.324 52.702 53.050 -0.040 0.000 0.931 205 N CB 1.723 40.182 38.487 -0.047 0.000 1.130 205 N HN 0.587 nan 8.380 nan 0.000 0.493 206 L N 1.796 123.053 121.223 0.056 0.000 2.438 206 L HA 0.429 4.769 4.340 0.000 0.000 0.270 206 L C -0.326 176.584 176.870 0.066 0.000 0.972 206 L CA -0.396 54.445 54.840 0.003 0.000 0.831 206 L CB 1.128 43.121 42.059 -0.108 0.000 1.273 206 L HN 0.582 nan 8.230 nan 0.000 0.405 207 K N 4.479 124.888 120.400 0.015 0.000 3.077 207 K HA -0.200 4.120 4.320 0.000 0.000 0.264 207 K C 0.844 177.450 176.600 0.010 0.000 1.008 207 K CA 0.805 57.101 56.287 0.014 0.000 0.740 207 K CB -1.763 30.742 32.500 0.009 0.000 1.273 207 K HN 1.404 nan 8.250 nan 0.000 0.477 208 G N -0.933 107.866 108.800 -0.001 0.000 2.148 208 G HA2 -0.309 3.651 3.960 0.000 0.000 0.254 208 G HA3 -0.309 3.651 3.960 0.000 0.000 0.254 208 G C -0.113 174.750 174.900 -0.061 0.000 0.981 208 G CA 0.399 45.484 45.100 -0.025 0.000 0.670 208 G HN 0.376 nan 8.290 nan 0.000 0.528 209 S N -0.768 114.891 115.700 -0.069 0.000 2.526 209 S HA 0.731 5.201 4.470 0.000 0.000 0.293 209 S C -0.085 174.330 174.600 -0.307 0.000 1.092 209 S CA 0.164 58.217 58.200 -0.245 0.000 0.980 209 S CB 1.969 64.948 63.200 -0.369 0.000 1.048 209 S HN 0.779 nan 8.310 nan 0.000 0.483 210 S N 2.003 117.465 115.700 -0.397 0.000 2.480 210 S HA 0.683 5.153 4.470 0.000 0.000 0.286 210 S C -1.366 172.954 174.600 -0.468 0.000 1.180 210 S CA -0.507 57.530 58.200 -0.272 0.000 1.075 210 S CB -0.117 62.993 63.200 -0.151 0.000 0.996 210 S HN 0.456 nan 8.310 nan 0.000 0.487 211 F N 3.026 122.949 119.950 -0.045 0.000 2.403 211 F HA 0.368 4.895 4.527 0.000 0.000 0.355 211 F C 0.768 176.679 175.800 0.185 0.000 1.119 211 F CA -0.634 57.386 58.000 0.032 0.000 1.007 211 F CB 1.725 40.651 39.000 -0.123 0.000 1.194 211 F HN 0.474 nan 8.300 nan 0.000 0.443 212 S N 3.383 119.247 115.700 0.274 0.000 2.533 212 S HA 0.212 4.682 4.470 0.000 0.000 0.282 212 S C 0.184 174.941 174.600 0.262 0.000 1.304 212 S CA -0.050 58.269 58.200 0.199 0.000 1.063 212 S CB 0.253 63.510 63.200 0.095 0.000 0.881 212 S HN 0.588 nan 8.310 nan 0.000 0.493 213 F N 4.100 123.986 119.950 -0.106 0.000 2.129 213 F HA 0.535 5.062 4.527 0.000 0.000 0.234 213 F C 1.376 177.040 175.800 -0.225 0.000 1.092 213 F CA 0.963 58.718 58.000 -0.408 0.000 1.242 213 F CB -0.506 38.107 39.000 -0.645 0.000 1.604 213 F HN 0.759 nan 8.300 nan 0.000 0.527 214 G N 2.954 111.617 108.800 -0.229 0.000 2.368 214 G HA2 -0.084 3.876 3.960 0.000 0.000 0.290 214 G HA3 -0.084 3.876 3.960 0.000 0.000 0.290 214 G C -0.876 173.752 174.900 -0.452 0.000 1.098 214 G CA 0.461 45.414 45.100 -0.245 0.000 1.073 214 G HN 0.579 nan 8.290 nan 0.000 0.511 215 D N -1.035 119.023 120.400 -0.570 0.000 2.596 215 D HA 0.638 5.278 4.640 0.000 0.000 0.262 215 D C 0.824 177.113 176.300 -0.017 0.000 1.210 215 D CA 0.590 54.337 54.000 -0.423 0.000 0.873 215 D CB 1.137 41.468 40.800 -0.782 0.000 1.408 215 D HN 0.632 nan 8.370 nan 0.000 0.441 216 G N -0.413 108.416 108.800 0.047 0.000 2.491 216 G HA2 0.532 4.492 3.960 0.000 0.000 0.242 216 G HA3 0.532 4.492 3.960 0.000 0.000 0.242 216 G C -0.738 174.301 174.900 0.231 0.000 1.266 216 G CA 0.094 45.278 45.100 0.139 0.000 0.844 216 G HN 0.436 nan 8.290 nan 0.000 0.571 217 A N 1.983 124.932 122.820 0.216 0.000 2.335 217 A HA 0.562 4.882 4.320 0.000 0.000 0.304 217 A C -0.521 177.111 177.584 0.079 0.000 1.118 217 A CA -0.668 51.460 52.037 0.152 0.000 0.757 217 A CB 1.518 20.605 19.000 0.145 0.000 1.188 217 A HN 0.997 nan 8.150 nan 0.000 0.460 218 L N 3.497 124.749 121.223 0.048 0.000 2.410 218 L HA 0.356 4.696 4.340 0.000 0.000 0.273 218 L C -0.486 176.400 176.870 0.027 0.000 1.144 218 L CA 0.267 55.139 54.840 0.052 0.000 0.863 218 L CB 0.127 42.216 42.059 0.051 0.000 1.140 218 L HN 0.574 nan 8.230 nan 0.000 0.463 219 L N 5.394 126.661 121.223 0.073 0.000 2.328 219 L HA 0.317 4.657 4.340 0.000 0.000 0.280 219 L C -0.504 176.469 176.870 0.172 0.000 1.111 219 L CA -0.282 54.618 54.840 0.101 0.000 0.909 219 L CB 0.189 42.301 42.059 0.087 0.000 1.277 219 L HN 0.594 nan 8.230 nan 0.000 0.433 220 D N 0.940 121.397 120.400 0.094 0.000 2.441 220 D HA 0.126 4.766 4.640 0.000 0.000 0.231 220 D C 1.169 177.491 176.300 0.036 0.000 1.073 220 D CA -0.357 53.678 54.000 0.060 0.000 0.850 220 D CB 1.649 42.471 40.800 0.036 0.000 1.062 220 D HN 0.409 nan 8.370 nan 0.000 0.524 221 S N 1.718 117.415 115.700 -0.004 0.000 2.442 221 S HA -0.057 4.413 4.470 0.000 0.000 0.236 221 S C 1.737 176.330 174.600 -0.013 0.000 1.007 221 S CA 0.683 58.856 58.200 -0.045 0.000 0.965 221 S CB -0.069 63.051 63.200 -0.132 0.000 0.773 221 S HN 0.428 nan 8.310 nan 0.000 0.504 222 G N 0.472 109.261 108.800 -0.018 0.000 3.314 222 G HA2 0.370 4.330 3.960 0.000 0.000 0.238 222 G HA3 0.370 4.330 3.960 0.000 0.000 0.238 222 G C -0.132 174.761 174.900 -0.012 0.000 1.184 222 G CA -0.223 44.863 45.100 -0.022 0.000 0.806 222 G HN 0.448 nan 8.290 nan 0.000 0.536 223 T N -0.069 114.494 114.554 0.015 0.000 2.807 223 T HA 0.340 4.690 4.350 0.000 0.000 0.279 223 T C 1.362 176.098 174.700 0.059 0.000 0.993 223 T CA -0.378 61.739 62.100 0.029 0.000 0.970 223 T CB 1.962 70.849 68.868 0.032 0.000 0.950 223 T HN -0.002 nan 8.240 nan 0.000 0.441 224 T N 3.185 117.769 114.554 0.050 0.000 2.701 224 T HA 0.089 4.439 4.350 0.000 0.000 0.263 224 T C 1.043 175.736 174.700 -0.012 0.000 1.040 224 T CA 1.108 63.218 62.100 0.016 0.000 1.147 224 T CB -0.078 68.748 68.868 -0.069 0.000 0.865 224 T HN 0.326 nan 8.240 nan 0.000 0.426 225 L N -0.390 120.830 121.223 -0.005 0.000 2.558 225 L HA 0.473 4.813 4.340 0.000 0.000 0.260 225 L C -0.066 176.742 176.870 -0.104 0.000 1.130 225 L CA -0.931 53.825 54.840 -0.140 0.000 1.049 225 L CB 0.936 42.793 42.059 -0.337 0.000 1.758 225 L HN -0.073 nan 8.230 nan 0.000 0.555 226 T N -0.682 113.688 114.554 -0.308 0.000 2.841 226 T HA 0.563 4.913 4.350 0.000 0.000 0.283 226 T C -1.416 172.954 174.700 -0.550 0.000 1.000 226 T CA -0.306 61.620 62.100 -0.291 0.000 0.977 226 T CB 0.902 69.658 68.868 -0.187 0.000 0.979 226 T HN 0.140 nan 8.240 nan 0.000 0.446 227 Y N 1.691 121.774 120.300 -0.362 0.000 2.409 227 Y HA 0.693 5.243 4.550 0.000 0.000 0.343 227 Y C -0.611 175.041 175.900 -0.413 0.000 0.973 227 Y CA -1.039 56.920 58.100 -0.235 0.000 1.064 227 Y CB 1.413 39.810 38.460 -0.104 0.000 1.207 227 Y HN 0.535 nan 8.280 nan 0.000 0.452 228 F N 2.459 122.519 119.950 0.183 0.000 2.603 228 F HA 0.573 5.100 4.527 0.000 0.000 0.317 228 F C -2.427 173.534 175.800 0.268 0.000 1.066 228 F CA -3.007 55.116 58.000 0.205 0.000 0.941 228 F CB 1.755 40.887 39.000 0.220 0.000 1.291 228 F HN 0.250 nan 8.300 nan 0.000 0.472 229 P HA 0.041 nan 4.420 nan 0.000 0.265 229 P C 0.360 177.878 177.300 0.364 0.000 1.187 229 P CA 0.596 63.925 63.100 0.382 0.000 0.766 229 P CB 0.577 32.497 31.700 0.366 0.000 0.820 230 S N 1.806 117.663 115.700 0.261 0.000 2.380 230 S HA -0.264 4.206 4.470 0.000 0.000 0.229 230 S C 1.574 176.306 174.600 0.219 0.000 1.043 230 S CA 2.081 60.414 58.200 0.221 0.000 1.038 230 S CB -0.807 62.464 63.200 0.119 0.000 0.872 230 S HN 0.678 nan 8.310 nan 0.000 0.456 231 D N 0.183 120.705 120.400 0.204 0.000 2.117 231 D HA -0.091 4.549 4.640 0.000 0.000 0.198 231 D C 1.670 178.091 176.300 0.202 0.000 0.982 231 D CA 0.981 55.087 54.000 0.177 0.000 0.828 231 D CB -0.313 40.582 40.800 0.159 0.000 0.967 231 D HN 0.395 nan 8.370 nan 0.000 0.464 232 F N 0.644 120.657 119.950 0.104 0.000 2.146 232 F HA -0.001 4.526 4.527 0.000 0.000 0.298 232 F C 2.246 177.998 175.800 -0.080 0.000 1.096 232 F CA 1.426 59.437 58.000 0.018 0.000 1.275 232 F CB -0.248 38.803 39.000 0.086 0.000 1.008 232 F HN 0.030 nan 8.300 nan 0.000 0.480 233 A N 0.447 123.357 122.820 0.150 0.000 1.908 233 A HA -0.181 4.139 4.320 0.000 0.000 0.218 233 A C 2.356 179.940 177.584 -0.000 0.000 1.181 233 A CA 1.899 54.014 52.037 0.131 0.000 0.627 233 A CB -1.540 17.708 19.000 0.413 0.000 0.818 233 A HN 0.492 nan 8.150 nan 0.000 0.445 234 A N -0.872 121.998 122.820 0.084 0.000 1.902 234 A HA -0.205 4.115 4.320 0.000 0.000 0.217 234 A C 2.127 179.625 177.584 -0.142 0.000 1.181 234 A CA 1.602 53.666 52.037 0.045 0.000 0.623 234 A CB -0.575 18.497 19.000 0.119 0.000 0.818 234 A HN 0.662 nan 8.150 nan 0.000 0.443 235 Q N -0.441 119.240 119.800 -0.199 0.000 2.061 235 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 235 Q C 2.118 177.786 176.000 -0.554 0.000 0.984 235 Q CA 1.609 57.236 55.803 -0.293 0.000 0.846 235 Q CB -0.355 28.201 28.738 -0.304 0.000 0.902 235 Q HN 0.693 nan 8.270 nan 0.000 0.421 236 L N -0.083 120.687 121.223 -0.754 0.000 2.109 236 L HA -0.120 4.220 4.340 0.000 0.000 0.207 236 L C 2.541 179.121 176.870 -0.483 0.000 1.086 236 L CA 0.760 55.145 54.840 -0.758 0.000 0.760 236 L CB -0.620 41.052 42.059 -0.645 0.000 0.910 236 L HN 0.191 nan 8.230 nan 0.000 0.437 237 A N 0.152 122.627 122.820 -0.574 0.000 1.908 237 A HA -0.303 4.017 4.320 0.000 0.000 0.218 237 A C 1.956 179.141 177.584 -0.665 0.000 1.181 237 A CA 2.256 53.640 52.037 -1.087 0.000 0.627 237 A CB -0.675 17.555 19.000 -1.284 0.000 0.818 237 A HN 0.431 nan 8.150 nan 0.000 0.445 238 D N -0.875 119.287 120.400 -0.397 0.000 2.117 238 D HA -0.170 4.470 4.640 0.000 0.000 0.197 238 D C 1.961 178.131 176.300 -0.216 0.000 0.987 238 D CA 1.619 55.477 54.000 -0.237 0.000 0.829 238 D CB -0.037 40.681 40.800 -0.136 0.000 0.961 238 D HN 0.311 nan 8.370 nan 0.000 0.460 239 K N -0.057 120.204 120.400 -0.232 0.000 2.097 239 K HA 0.086 4.406 4.320 0.000 0.000 0.205 239 K C 1.680 178.161 176.600 -0.197 0.000 1.050 239 K CA 1.333 57.533 56.287 -0.145 0.000 0.938 239 K CB -0.369 32.093 32.500 -0.063 0.000 0.718 239 K HN 0.122 nan 8.250 nan 0.000 0.442 240 A N -0.857 121.758 122.820 -0.342 0.000 2.123 240 A HA 0.266 4.586 4.320 0.000 0.000 0.214 240 A C 1.462 178.820 177.584 -0.376 0.000 1.152 240 A CA 0.870 52.693 52.037 -0.356 0.000 0.728 240 A CB -0.461 18.241 19.000 -0.496 0.000 0.814 240 A HN 0.490 nan 8.150 nan 0.000 0.464 241 G N -1.806 106.765 108.800 -0.383 0.000 2.136 241 G HA2 0.085 4.045 3.960 0.000 0.000 0.242 241 G HA3 0.085 4.045 3.960 0.000 0.000 0.242 241 G C 0.426 175.118 174.900 -0.348 0.000 0.989 241 G CA 0.423 45.351 45.100 -0.286 0.000 0.682 241 G HN 1.525 nan 8.290 nan 0.000 0.522 242 A N -0.190 122.244 122.820 -0.644 0.000 2.332 242 A HA 0.776 5.096 4.320 0.000 0.000 0.258 242 A C 0.629 178.121 177.584 -0.154 0.000 1.087 242 A CA 0.028 51.723 52.037 -0.570 0.000 0.802 242 A CB 0.477 18.701 19.000 -1.293 0.000 1.042 242 A HN 0.383 nan 8.150 nan 0.000 0.489 243 R N 0.795 121.385 120.500 0.150 0.000 2.513 243 R HA 0.371 4.711 4.340 0.000 0.000 0.301 243 R C -1.479 175.027 176.300 0.344 0.000 0.968 243 R CA -0.834 55.399 56.100 0.221 0.000 0.872 243 R CB 1.318 31.693 30.300 0.125 0.000 1.177 243 R HN 0.618 nan 8.270 nan 0.000 0.444 244 L N 3.203 124.567 121.223 0.234 0.000 2.367 244 L HA 0.267 4.607 4.340 0.000 0.000 0.275 244 L C -0.689 176.241 176.870 0.099 0.000 1.129 244 L CA 0.022 54.852 54.840 -0.017 0.000 0.839 244 L CB 1.129 43.110 42.059 -0.130 0.000 1.133 244 L HN 0.307 nan 8.230 nan 0.000 0.453 245 V N 5.311 125.314 119.914 0.148 0.000 2.483 245 V HA 0.316 4.436 4.120 0.000 0.000 0.297 245 V C -0.169 175.969 176.094 0.074 0.000 1.027 245 V CA -0.732 61.636 62.300 0.113 0.000 0.855 245 V CB 1.464 33.319 31.823 0.054 0.000 0.995 245 V HN 0.772 nan 8.190 nan 0.000 0.424 246 Q N 2.565 122.330 119.800 -0.059 0.000 2.286 246 Q HA 0.262 4.602 4.340 0.000 0.000 0.267 246 Q C 0.611 176.480 176.000 -0.220 0.000 1.028 246 Q CA -0.107 55.455 55.803 -0.402 0.000 0.901 246 Q CB 1.432 29.868 28.738 -0.503 0.000 1.183 246 Q HN 0.868 nan 8.270 nan 0.000 0.392 247 V N 0.603 120.404 119.914 -0.188 0.000 3.661 247 V HA 0.647 4.767 4.120 0.000 0.000 0.271 247 V C 0.209 176.258 176.094 -0.075 0.000 1.315 247 V CA 0.532 62.796 62.300 -0.059 0.000 1.072 247 V CB 0.135 31.994 31.823 0.060 0.000 0.830 247 V HN 0.620 nan 8.190 nan 0.000 0.443 248 A N -0.088 122.648 122.820 -0.140 0.000 2.581 248 A HA 0.658 4.978 4.320 0.000 0.000 0.290 248 A C 0.772 178.275 177.584 -0.136 0.000 1.119 248 A CA -0.119 51.861 52.037 -0.094 0.000 0.670 248 A CB 0.925 19.898 19.000 -0.045 0.000 1.280 248 A HN -0.008 nan 8.150 nan 0.000 0.425 249 R N -0.206 120.250 120.500 -0.074 0.000 2.117 249 R HA -0.185 4.155 4.340 0.000 0.000 0.243 249 R C 0.361 176.635 176.300 -0.043 0.000 1.143 249 R CA 2.360 58.427 56.100 -0.054 0.000 0.968 249 R CB 0.020 30.312 30.300 -0.014 0.000 0.863 249 R HN 0.810 nan 8.270 nan 0.000 0.444 250 D N -1.488 118.898 120.400 -0.023 0.000 2.535 250 D HA -0.000 4.640 4.640 0.000 0.000 0.229 250 D C -0.293 176.060 176.300 0.088 0.000 1.238 250 D CA -0.200 53.837 54.000 0.061 0.000 0.824 250 D CB 0.177 41.015 40.800 0.063 0.000 1.045 250 D HN 0.202 nan 8.370 nan 0.000 0.500 251 Q N 0.076 119.848 119.800 -0.047 0.000 2.331 251 Q HA 0.442 4.782 4.340 0.000 0.000 0.272 251 Q C -1.949 173.959 176.000 -0.153 0.000 1.062 251 Q CA -0.720 55.100 55.803 0.029 0.000 0.806 251 Q CB 1.808 30.566 28.738 0.033 0.000 1.312 251 Q HN -0.017 nan 8.270 nan 0.000 0.431 252 Y N 2.343 122.664 120.300 0.036 0.000 2.425 252 Y HA 0.583 5.133 4.550 0.000 0.000 0.344 252 Y C -0.679 175.220 175.900 -0.002 0.000 0.969 252 Y CA -0.716 57.386 58.100 0.004 0.000 1.052 252 Y CB 1.789 40.217 38.460 -0.054 0.000 1.215 252 Y HN 0.499 nan 8.280 nan 0.000 0.451 253 L N 2.780 124.094 121.223 0.153 0.000 2.370 253 L HA 0.503 4.843 4.340 0.000 0.000 0.266 253 L C -1.249 175.678 176.870 0.095 0.000 1.002 253 L CA -1.105 53.795 54.840 0.100 0.000 0.818 253 L CB 2.104 44.214 42.059 0.084 0.000 1.325 253 L HN 0.591 nan 8.230 nan 0.000 0.418 254 Y N 1.470 121.896 120.300 0.210 0.000 2.336 254 Y HA 0.333 4.883 4.550 0.000 0.000 0.335 254 Y C -0.155 175.839 175.900 0.156 0.000 1.046 254 Y CA 0.179 58.438 58.100 0.265 0.000 1.198 254 Y CB 0.766 39.467 38.460 0.402 0.000 1.182 254 Y HN 0.279 nan 8.280 nan 0.000 0.502 255 F N 3.599 123.728 119.950 0.298 0.000 2.497 255 F HA 0.677 5.204 4.527 0.000 0.000 0.331 255 F C -0.200 175.699 175.800 0.165 0.000 1.060 255 F CA -0.956 57.175 58.000 0.219 0.000 0.989 255 F CB 1.561 40.643 39.000 0.138 0.000 1.245 255 F HN 0.261 nan 8.300 nan 0.000 0.486 256 I N 0.656 121.416 120.570 0.318 0.000 2.841 256 I HA 0.189 4.359 4.170 0.000 0.000 0.298 256 I C -1.420 174.797 176.117 0.166 0.000 1.304 256 I CA -0.825 60.574 61.300 0.164 0.000 1.019 256 I CB 1.851 39.924 38.000 0.121 0.000 1.282 256 I HN 0.462 nan 8.210 nan 0.000 0.432 257 D N 4.699 125.159 120.400 0.099 0.000 2.520 257 D HA -0.035 4.605 4.640 0.000 0.000 0.243 257 D C 0.957 177.315 176.300 0.097 0.000 1.160 257 D CA 0.370 54.421 54.000 0.085 0.000 0.877 257 D CB 0.899 41.728 40.800 0.048 0.000 1.150 257 D HN 0.563 nan 8.370 nan 0.000 0.494 258 c N 3.273 121.932 118.600 0.098 0.000 2.410 258 c HA -0.119 4.451 4.570 0.000 0.000 0.281 258 c C 1.736 175.867 174.090 0.070 0.000 1.318 258 c CA 0.655 57.038 56.329 0.089 0.000 1.776 258 c CB -1.288 41.268 42.510 0.076 0.000 1.942 258 c HN 0.689 nan 8.230 nan 0.000 0.508 259 N N -0.741 117.994 118.700 0.058 0.000 2.268 259 N HA 0.012 4.752 4.740 0.000 0.000 0.204 259 N C 0.460 175.997 175.510 0.045 0.000 1.124 259 N CA -0.159 52.919 53.050 0.046 0.000 0.838 259 N CB 0.181 38.689 38.487 0.035 0.000 0.994 259 N HN 0.292 nan 8.380 nan 0.000 0.489 260 T N 0.609 115.196 114.554 0.055 0.000 2.908 260 T HA -0.141 4.209 4.350 0.000 0.000 0.325 260 T C -0.174 174.559 174.700 0.054 0.000 1.092 260 T CA 0.068 62.197 62.100 0.049 0.000 1.125 260 T CB 0.324 69.227 68.868 0.058 0.000 1.016 260 T HN 0.120 nan 8.240 nan 0.000 0.550 261 D N 1.531 121.957 120.400 0.043 0.000 2.358 261 D HA 0.146 4.786 4.640 0.000 0.000 0.258 261 D C 1.013 177.352 176.300 0.065 0.000 1.223 261 D CA -0.087 53.940 54.000 0.045 0.000 0.886 261 D CB 0.650 41.469 40.800 0.030 0.000 1.120 261 D HN 0.560 nan 8.370 nan 0.000 0.482 262 T N -0.414 114.184 114.554 0.074 0.000 3.182 262 T HA 0.072 4.422 4.350 0.000 0.000 0.277 262 T C 1.472 176.221 174.700 0.083 0.000 1.013 262 T CA 0.119 62.279 62.100 0.099 0.000 0.900 262 T CB -0.297 68.636 68.868 0.108 0.000 1.098 262 T HN 0.256 nan 8.240 nan 0.000 0.543 263 S N 0.556 116.294 115.700 0.062 0.000 2.474 263 S HA 0.221 4.691 4.470 0.000 0.000 0.235 263 S C 1.402 176.034 174.600 0.054 0.000 0.997 263 S CA 0.183 58.414 58.200 0.052 0.000 0.949 263 S CB -0.644 62.580 63.200 0.040 0.000 0.766 263 S HN 0.708 nan 8.310 nan 0.000 0.517 264 G N 0.989 109.824 108.800 0.058 0.000 2.535 264 G HA2 0.516 4.477 3.960 0.000 0.000 0.282 264 G HA3 0.516 4.477 3.960 0.000 0.000 0.282 264 G C -0.283 174.659 174.900 0.069 0.000 1.350 264 G CA -0.005 45.127 45.100 0.053 0.000 1.039 264 G HN 0.582 nan 8.290 nan 0.000 0.509 265 T N -3.851 110.739 114.554 0.061 0.000 2.906 265 T HA 0.667 5.017 4.350 0.000 0.000 0.295 265 T C -0.713 174.022 174.700 0.059 0.000 1.075 265 T CA -0.662 61.486 62.100 0.081 0.000 1.005 265 T CB 1.965 70.876 68.868 0.072 0.000 1.136 265 T HN 0.408 nan 8.240 nan 0.000 0.498 266 T N 1.629 116.244 114.554 0.100 0.000 2.792 266 T HA 0.609 4.959 4.350 0.000 0.000 0.280 266 T C -0.516 174.201 174.700 0.028 0.000 0.990 266 T CA -0.567 61.521 62.100 -0.021 0.000 0.960 266 T CB 1.260 70.061 68.868 -0.112 0.000 0.939 266 T HN 0.648 nan 8.240 nan 0.000 0.439 267 V N 4.122 123.956 119.914 -0.133 0.000 2.459 267 V HA 0.551 4.671 4.120 0.000 0.000 0.295 267 V C -0.897 175.050 176.094 -0.245 0.000 1.029 267 V CA -0.854 61.438 62.300 -0.013 0.000 0.874 267 V CB 1.041 32.878 31.823 0.023 0.000 0.985 267 V HN 0.773 nan 8.190 nan 0.000 0.438 268 F N 2.793 122.844 119.950 0.167 0.000 2.426 268 F HA 0.506 5.033 4.527 0.000 0.000 0.348 268 F C 0.383 176.130 175.800 -0.088 0.000 1.124 268 F CA -0.589 57.424 58.000 0.022 0.000 1.008 268 F CB 1.177 40.305 39.000 0.213 0.000 1.139 268 F HN 0.444 nan 8.300 nan 0.000 0.452 269 N N 3.386 121.989 118.700 -0.163 0.000 2.417 269 N HA 0.532 5.272 4.740 0.000 0.000 0.274 269 N C -1.217 174.144 175.510 -0.248 0.000 0.987 269 N CA -0.502 52.506 53.050 -0.070 0.000 0.912 269 N CB 1.368 39.848 38.487 -0.011 0.000 1.177 269 N HN 0.264 nan 8.380 nan 0.000 0.490 270 F N -0.331 119.708 119.950 0.149 0.000 2.457 270 F HA 0.437 4.964 4.527 0.000 0.000 0.330 270 F C 1.945 177.796 175.800 0.085 0.000 1.069 270 F CA -0.670 57.403 58.000 0.122 0.000 1.009 270 F CB 0.778 39.845 39.000 0.110 0.000 1.276 270 F HN 0.509 nan 8.300 nan 0.000 0.492 271 G N 0.031 108.990 108.800 0.266 0.000 2.469 271 G HA2 -0.321 3.639 3.960 0.000 0.000 0.219 271 G HA3 -0.321 3.639 3.960 0.000 0.000 0.219 271 G C 1.144 176.116 174.900 0.119 0.000 1.150 271 G CA 0.982 46.171 45.100 0.147 0.000 0.763 271 G HN 0.527 nan 8.290 nan 0.000 0.561 272 N N -0.063 118.715 118.700 0.130 0.000 2.276 272 N HA 0.272 5.012 4.740 0.000 0.000 0.212 272 N C 1.379 176.947 175.510 0.095 0.000 1.127 272 N CA 0.834 53.937 53.050 0.088 0.000 0.834 272 N CB -0.026 38.496 38.487 0.058 0.000 1.014 272 N HN 0.376 nan 8.380 nan 0.000 0.491 273 G N -1.222 107.657 108.800 0.132 0.000 2.175 273 G HA2 -0.215 3.746 3.960 0.000 0.000 0.244 273 G HA3 -0.215 3.746 3.960 0.000 0.000 0.244 273 G C 0.318 175.313 174.900 0.160 0.000 0.982 273 G CA 0.052 45.227 45.100 0.124 0.000 0.641 273 G HN 0.639 nan 8.290 nan 0.000 0.527 274 A N -0.011 122.933 122.820 0.206 0.000 2.483 274 A HA 0.573 4.893 4.320 0.000 0.000 0.238 274 A C 0.493 178.304 177.584 0.380 0.000 1.070 274 A CA 1.425 53.597 52.037 0.224 0.000 0.770 274 A CB 0.410 19.482 19.000 0.120 0.000 1.008 274 A HN 0.951 nan 8.150 nan 0.000 0.497 275 K N 1.955 122.540 120.400 0.307 0.000 2.535 275 K HA 0.550 4.870 4.320 0.000 0.000 0.250 275 K C -1.757 175.033 176.600 0.317 0.000 0.948 275 K CA -0.559 55.922 56.287 0.324 0.000 0.796 275 K CB 0.999 33.617 32.500 0.195 0.000 1.216 275 K HN 0.537 nan 8.250 nan 0.000 0.432 276 I N 3.370 124.208 120.570 0.446 0.000 2.466 276 I HA 0.257 4.427 4.170 0.000 0.000 0.289 276 I C -0.442 175.906 176.117 0.385 0.000 1.026 276 I CA -0.567 60.945 61.300 0.353 0.000 1.078 276 I CB 1.921 40.127 38.000 0.343 0.000 1.249 276 I HN 0.617 nan 8.210 nan 0.000 0.429 277 T N 5.658 120.351 114.554 0.231 0.000 2.758 277 T HA 0.546 4.896 4.350 0.000 0.000 0.285 277 T C -0.025 174.759 174.700 0.140 0.000 0.981 277 T CA -0.414 61.809 62.100 0.205 0.000 0.965 277 T CB 1.683 70.626 68.868 0.126 0.000 0.927 277 T HN 0.228 nan 8.240 nan 0.000 0.448 278 V N 6.971 127.001 119.914 0.194 0.000 2.417 278 V HA 0.404 4.524 4.120 0.000 0.000 0.291 278 V C -2.088 174.019 176.094 0.021 0.000 1.024 278 V CA -2.372 59.934 62.300 0.010 0.000 0.861 278 V CB 1.446 33.460 31.823 0.319 0.000 0.985 278 V HN 0.692 nan 8.190 nan 0.000 0.436 279 P HA 0.153 nan 4.420 nan 0.000 0.268 279 P C 0.064 177.430 177.300 0.111 0.000 1.205 279 P CA -0.123 62.968 63.100 -0.016 0.000 0.771 279 P CB 0.826 32.496 31.700 -0.049 0.000 0.858 280 N N 0.741 119.553 118.700 0.187 0.000 2.520 280 N HA -0.094 4.646 4.740 0.000 0.000 0.185 280 N C 1.605 177.280 175.510 0.275 0.000 1.068 280 N CA 1.248 54.498 53.050 0.333 0.000 0.911 280 N CB -0.905 37.718 38.487 0.227 0.000 0.961 280 N HN 0.538 nan 8.380 nan 0.000 0.446 281 T N -1.198 113.439 114.554 0.138 0.000 2.822 281 T HA -0.111 4.239 4.350 0.000 0.000 0.270 281 T C 1.326 176.050 174.700 0.040 0.000 1.064 281 T CA 0.963 63.117 62.100 0.091 0.000 1.131 281 T CB -0.074 68.831 68.868 0.061 0.000 0.858 281 T HN 0.106 nan 8.240 nan 0.000 0.483 282 E N 0.479 120.638 120.200 -0.069 0.000 2.478 282 E HA 0.004 4.354 4.350 0.000 0.000 0.198 282 E C 0.399 176.690 176.600 -0.515 0.000 1.046 282 E CA 0.550 56.774 56.400 -0.294 0.000 0.870 282 E CB -0.119 29.309 29.700 -0.454 0.000 0.818 282 E HN 0.789 nan 8.360 nan 0.000 0.527 283 Y N -0.773 119.576 120.300 0.081 0.000 2.555 283 Y HA 0.163 4.713 4.550 0.000 0.000 0.259 283 Y C 0.330 176.350 175.900 0.200 0.000 1.179 283 Y CA -0.186 57.947 58.100 0.054 0.000 1.230 283 Y CB 0.965 39.456 38.460 0.051 0.000 1.146 283 Y HN -0.281 nan 8.280 nan 0.000 0.526 284 V N 0.736 120.791 119.914 0.234 0.000 2.350 284 V HA 0.200 4.320 4.120 0.000 0.000 0.285 284 V C -1.373 174.822 176.094 0.168 0.000 1.014 284 V CA -1.115 61.320 62.300 0.224 0.000 0.831 284 V CB 0.973 32.901 31.823 0.175 0.000 1.000 284 V HN 0.109 nan 8.190 nan 0.000 0.433 285 Y N 4.491 124.823 120.300 0.053 0.000 2.356 285 Y HA 0.453 5.003 4.550 0.000 0.000 0.334 285 Y C 0.481 176.393 175.900 0.020 0.000 0.958 285 Y CA -0.611 57.494 58.100 0.009 0.000 1.196 285 Y CB 1.217 39.662 38.460 -0.025 0.000 1.137 285 Y HN 0.584 nan 8.280 nan 0.000 0.485 286 Q N 5.004 124.591 119.800 -0.355 0.000 2.297 286 Q HA 0.100 4.440 4.340 0.000 0.000 0.267 286 Q C -0.586 175.307 176.000 -0.178 0.000 1.006 286 Q CA 0.150 55.834 55.803 -0.198 0.000 0.896 286 Q CB 0.512 29.137 28.738 -0.189 0.000 1.186 286 Q HN 0.693 nan 8.270 nan 0.000 0.392 287 N N 0.537 119.255 118.700 0.029 0.000 2.495 287 N HA 0.153 4.893 4.740 0.000 0.000 0.280 287 N C 1.244 176.785 175.510 0.052 0.000 1.168 287 N CA 0.068 53.175 53.050 0.095 0.000 0.978 287 N CB 0.904 39.499 38.487 0.180 0.000 1.191 287 N HN 0.689 nan 8.380 nan 0.000 0.497 288 G N -0.092 108.743 108.800 0.060 0.000 2.485 288 G HA2 -0.242 3.718 3.960 0.000 0.000 0.221 288 G HA3 -0.242 3.718 3.960 0.000 0.000 0.221 288 G C 0.431 175.356 174.900 0.042 0.000 1.115 288 G CA 1.227 46.350 45.100 0.039 0.000 0.751 288 G HN 0.762 nan 8.290 nan 0.000 0.567 289 D N -0.984 119.454 120.400 0.064 0.000 2.430 289 D HA 0.407 5.047 4.640 0.000 0.000 0.285 289 D C 1.636 177.972 176.300 0.060 0.000 1.210 289 D CA -0.018 54.018 54.000 0.059 0.000 1.080 289 D CB -0.310 40.533 40.800 0.071 0.000 1.134 289 D HN -0.068 nan 8.370 nan 0.000 0.562 290 G N -1.731 107.104 108.800 0.058 0.000 3.124 290 G HA2 0.222 4.182 3.960 0.000 0.000 0.212 290 G HA3 0.222 4.182 3.960 0.000 0.000 0.212 290 G C 0.361 175.313 174.900 0.087 0.000 1.181 290 G CA 0.630 45.764 45.100 0.057 0.000 0.803 290 G HN 0.701 nan 8.290 nan 0.000 0.529 291 T N -3.187 111.447 114.554 0.133 0.000 2.949 291 T HA 0.605 4.955 4.350 0.000 0.000 0.287 291 T C -0.690 174.151 174.700 0.234 0.000 1.034 291 T CA -0.908 61.321 62.100 0.216 0.000 1.018 291 T CB 2.252 71.314 68.868 0.322 0.000 1.135 291 T HN -0.063 nan 8.240 nan 0.000 0.532 292 c N 1.548 120.324 118.600 0.292 0.000 2.482 292 c HA 0.606 5.176 4.570 0.000 0.000 0.317 292 c C 0.187 174.375 174.090 0.164 0.000 1.197 292 c CA -1.029 55.428 56.329 0.212 0.000 1.432 292 c CB 0.557 43.171 42.510 0.175 0.000 2.062 292 c HN 0.902 nan 8.230 nan 0.000 0.471 293 L N 1.957 123.201 121.223 0.035 0.000 2.436 293 L HA 0.258 4.598 4.340 0.000 0.000 0.265 293 L C 0.138 177.110 176.870 0.171 0.000 1.168 293 L CA -0.049 54.711 54.840 -0.135 0.000 0.815 293 L CB 0.426 42.374 42.059 -0.185 0.000 1.109 293 L HN 0.675 nan 8.230 nan 0.000 0.462 294 W N 1.517 122.812 121.300 -0.009 0.000 2.150 294 W HA 0.251 4.911 4.660 -0.000 0.000 0.341 294 W C 1.171 177.727 176.519 0.062 0.000 1.276 294 W CA -0.619 56.771 57.345 0.074 0.000 1.238 294 W CB 0.933 30.442 29.460 0.081 0.000 1.128 294 W HN 0.545 nan 8.180 nan 0.000 0.581 295 G N 3.682 112.378 108.800 -0.173 0.000 2.920 295 G HA2 0.071 4.031 3.960 0.000 0.000 0.208 295 G HA3 0.071 4.031 3.960 0.000 0.000 0.208 295 G C 0.044 174.696 174.900 -0.413 0.000 1.159 295 G CA -0.069 44.890 45.100 -0.236 0.000 0.784 295 G HN 0.324 nan 8.290 nan 0.000 0.535 296 I N 0.380 120.430 120.570 -0.868 0.000 2.474 296 I HA 0.388 4.558 4.170 0.000 0.000 0.294 296 I C -0.850 175.074 176.117 -0.321 0.000 1.005 296 I CA -0.748 60.089 61.300 -0.771 0.000 1.113 296 I CB 2.160 39.415 38.000 -1.242 0.000 1.289 296 I HN -0.073 nan 8.210 nan 0.000 0.436 297 Q N 6.428 126.060 119.800 -0.279 0.000 2.421 297 Q HA 0.515 4.855 4.340 0.000 0.000 0.280 297 Q C -2.656 173.445 176.000 0.168 0.000 1.085 297 Q CA -1.916 53.873 55.803 -0.022 0.000 0.807 297 Q CB 2.524 31.047 28.738 -0.357 0.000 1.405 297 Q HN 0.254 nan 8.270 nan 0.000 0.419 298 P HA 0.290 nan 4.420 nan 0.000 0.284 298 P C -0.708 176.786 177.300 0.325 0.000 1.253 298 P CA -0.158 63.138 63.100 0.328 0.000 0.800 298 P CB 1.428 33.282 31.700 0.258 0.000 0.961 299 S N 0.926 116.809 115.700 0.304 0.000 2.552 299 S HA 0.239 4.709 4.470 0.000 0.000 0.272 299 S C 0.276 174.993 174.600 0.194 0.000 1.150 299 S CA -0.551 57.797 58.200 0.246 0.000 0.849 299 S CB 0.785 64.147 63.200 0.271 0.000 1.113 299 S HN 0.216 nan 8.310 nan 0.000 0.458 300 D N 1.404 121.885 120.400 0.135 0.000 2.263 300 D HA 0.060 4.700 4.640 0.000 0.000 0.208 300 D C -0.062 176.307 176.300 0.115 0.000 0.971 300 D CA 1.293 55.361 54.000 0.114 0.000 0.867 300 D CB 0.017 40.862 40.800 0.076 0.000 0.929 300 D HN 0.516 nan 8.370 nan 0.000 0.492 301 D N -0.144 120.318 120.400 0.103 0.000 2.198 301 D HA 0.222 4.862 4.640 0.000 0.000 0.247 301 D C -0.256 176.111 176.300 0.112 0.000 1.010 301 D CA -0.084 53.966 54.000 0.083 0.000 0.880 301 D CB 1.797 42.610 40.800 0.021 0.000 1.209 301 D HN -0.209 nan 8.370 nan 0.000 0.451 302 T N 1.999 116.622 114.554 0.115 0.000 2.749 302 T HA 0.537 4.887 4.350 0.000 0.000 0.287 302 T C 0.261 174.949 174.700 -0.020 0.000 0.970 302 T CA -0.403 61.743 62.100 0.076 0.000 0.980 302 T CB 0.483 69.505 68.868 0.257 0.000 0.924 302 T HN 0.194 nan 8.240 nan 0.000 0.456 303 I N 3.919 124.417 120.570 -0.119 0.000 2.548 303 I HA 0.319 4.489 4.170 0.000 0.000 0.287 303 I C -0.721 175.284 176.117 -0.187 0.000 1.103 303 I CA -0.809 60.442 61.300 -0.081 0.000 1.049 303 I CB 2.044 40.042 38.000 -0.004 0.000 1.232 303 I HN 0.367 nan 8.210 nan 0.000 0.429 304 L N 6.137 127.227 121.223 -0.222 0.000 2.282 304 L HA 0.499 4.839 4.340 0.000 0.000 0.287 304 L C 0.935 177.772 176.870 -0.056 0.000 1.075 304 L CA -0.174 54.489 54.840 -0.296 0.000 0.839 304 L CB 0.707 42.331 42.059 -0.725 0.000 1.219 304 L HN 0.741 nan 8.230 nan 0.000 0.434 305 G N 1.189 109.994 108.800 0.007 0.000 2.574 305 G HA2 0.086 4.046 3.960 0.000 0.000 0.248 305 G HA3 0.086 4.046 3.960 0.000 0.000 0.248 305 G C 0.374 175.325 174.900 0.084 0.000 1.422 305 G CA -0.244 44.892 45.100 0.061 0.000 1.051 305 G HN 0.527 nan 8.290 nan 0.000 0.560 306 D N 0.472 120.911 120.400 0.066 0.000 2.178 306 D HA -0.140 4.500 4.640 0.000 0.000 0.201 306 D C 2.269 178.596 176.300 0.045 0.000 0.980 306 D CA 1.342 55.377 54.000 0.059 0.000 0.842 306 D CB -0.098 40.800 40.800 0.165 0.000 0.948 306 D HN 0.461 nan 8.370 nan 0.000 0.472 307 N N 0.403 119.120 118.700 0.030 0.000 2.453 307 N HA -0.166 4.574 4.740 0.000 0.000 0.183 307 N C 1.607 177.139 175.510 0.036 0.000 1.041 307 N CA 0.450 53.490 53.050 -0.017 0.000 0.900 307 N CB -0.801 37.586 38.487 -0.166 0.000 0.961 307 N HN 0.279 nan 8.380 nan 0.000 0.443 308 F N 1.107 121.001 119.950 -0.094 0.000 2.188 308 F HA 0.285 4.812 4.527 0.000 0.000 0.289 308 F C 1.989 177.772 175.800 -0.029 0.000 1.082 308 F CA 0.407 58.342 58.000 -0.109 0.000 1.282 308 F CB -0.194 38.623 39.000 -0.306 0.000 1.060 308 F HN -0.077 nan 8.300 nan 0.000 0.493 309 L N 0.403 121.595 121.223 -0.051 0.000 2.191 309 L HA -0.126 4.214 4.340 0.000 0.000 0.212 309 L C 2.416 179.108 176.870 -0.298 0.000 1.103 309 L CA 0.946 55.679 54.840 -0.177 0.000 0.769 309 L CB -0.651 41.397 42.059 -0.018 0.000 0.908 309 L HN 0.086 nan 8.230 nan 0.000 0.438 310 R N -0.777 119.550 120.500 -0.289 0.000 2.249 310 R HA -0.119 4.221 4.340 0.000 0.000 0.230 310 R C 1.378 177.333 176.300 -0.576 0.000 1.121 310 R CA 0.784 56.630 56.100 -0.423 0.000 0.997 310 R CB -0.184 29.849 30.300 -0.444 0.000 0.867 310 R HN 0.529 nan 8.270 nan 0.000 0.465 311 H N -1.685 117.253 119.070 -0.220 0.000 2.549 311 H HA 0.340 4.896 4.556 0.000 0.000 0.279 311 H C 0.023 175.186 175.328 -0.275 0.000 1.018 311 H CA 0.171 56.093 56.048 -0.209 0.000 1.175 311 H CB 0.724 30.387 29.762 -0.164 0.000 1.485 311 H HN 0.097 nan 8.280 nan 0.000 0.543 312 A N 0.519 123.169 122.820 -0.282 0.000 2.413 312 A HA 0.443 4.763 4.320 0.000 0.000 0.307 312 A C -1.738 175.801 177.584 -0.076 0.000 1.087 312 A CA -0.647 51.269 52.037 -0.201 0.000 0.750 312 A CB 1.669 20.472 19.000 -0.328 0.000 1.296 312 A HN 0.212 nan 8.150 nan 0.000 0.423 313 Y N 1.200 121.460 120.300 -0.068 0.000 2.328 313 Y HA 0.621 5.171 4.550 0.000 0.000 0.337 313 Y C -1.089 174.739 175.900 -0.119 0.000 1.008 313 Y CA -0.421 57.678 58.100 -0.002 0.000 1.129 313 Y CB 1.088 39.615 38.460 0.111 0.000 1.185 313 Y HN 0.520 nan 8.280 nan 0.000 0.476 314 L N 6.830 127.838 121.223 -0.359 0.000 2.385 314 L HA 0.422 4.762 4.340 0.000 0.000 0.273 314 L C -1.389 175.342 176.870 -0.231 0.000 0.990 314 L CA -0.767 53.892 54.840 -0.302 0.000 0.821 314 L CB 1.809 43.622 42.059 -0.410 0.000 1.279 314 L HN 0.540 nan 8.230 nan 0.000 0.412 315 L N 3.803 124.916 121.223 -0.184 0.000 2.301 315 L HA 0.499 4.839 4.340 0.000 0.000 0.278 315 L C -1.140 175.613 176.870 -0.195 0.000 1.022 315 L CA -0.139 54.647 54.840 -0.089 0.000 0.854 315 L CB 0.083 42.127 42.059 -0.025 0.000 1.226 315 L HN 0.319 nan 8.230 nan 0.000 0.429 316 Y N 3.692 123.822 120.300 -0.282 0.000 2.377 316 Y HA 0.354 4.904 4.550 0.000 0.000 0.330 316 Y C 0.804 176.435 175.900 -0.448 0.000 1.108 316 Y CA 0.072 57.925 58.100 -0.412 0.000 1.308 316 Y CB 0.565 38.612 38.460 -0.687 0.000 1.216 316 Y HN 0.597 nan 8.280 nan 0.000 0.518 317 N N 4.294 122.896 118.700 -0.164 0.000 2.576 317 N HA 0.197 4.937 4.740 0.000 0.000 0.269 317 N C -0.184 175.275 175.510 -0.085 0.000 1.058 317 N CA -0.176 52.795 53.050 -0.132 0.000 0.860 317 N CB 0.741 39.184 38.487 -0.073 0.000 1.249 317 N HN 0.762 nan 8.380 nan 0.000 0.525 318 L N 1.213 122.365 121.223 -0.119 0.000 2.313 318 L HA 0.030 4.370 4.340 0.000 0.000 0.214 318 L C 1.030 177.983 176.870 0.139 0.000 1.119 318 L CA 0.603 55.417 54.840 -0.043 0.000 0.809 318 L CB 0.111 42.079 42.059 -0.152 0.000 0.933 318 L HN 0.380 nan 8.230 nan 0.000 0.449 319 D N 0.388 120.826 120.400 0.062 0.000 2.137 319 D HA -0.048 4.592 4.640 0.000 0.000 0.202 319 D C 2.128 178.462 176.300 0.057 0.000 0.970 319 D CA 1.338 55.377 54.000 0.065 0.000 0.837 319 D CB 0.225 41.047 40.800 0.038 0.000 0.981 319 D HN 0.248 nan 8.370 nan 0.000 0.475 320 A N 0.386 123.229 122.820 0.039 0.000 2.178 320 A HA -0.016 4.304 4.320 0.000 0.000 0.211 320 A C 0.385 177.996 177.584 0.044 0.000 1.157 320 A CA 0.070 52.124 52.037 0.028 0.000 0.780 320 A CB -0.122 18.882 19.000 0.006 0.000 0.828 320 A HN 0.119 nan 8.150 nan 0.000 0.476 321 N N 0.733 119.485 118.700 0.087 0.000 2.738 321 N HA -0.127 4.614 4.740 0.000 0.000 0.249 321 N C -0.123 175.427 175.510 0.067 0.000 1.047 321 N CA 1.505 54.637 53.050 0.136 0.000 0.707 321 N CB -1.939 36.618 38.487 0.116 0.000 0.937 321 N HN 0.822 nan 8.380 nan 0.000 0.545 322 T N -2.540 112.024 114.554 0.016 0.000 2.906 322 T HA 0.820 5.170 4.350 0.000 0.000 0.295 322 T C 0.063 174.705 174.700 -0.097 0.000 1.061 322 T CA -0.846 61.234 62.100 -0.033 0.000 1.000 322 T CB 2.472 71.315 68.868 -0.042 0.000 1.103 322 T HN 0.144 nan 8.240 nan 0.000 0.486 323 I N 1.845 122.320 120.570 -0.157 0.000 2.439 323 I HA 0.407 4.577 4.170 0.000 0.000 0.285 323 I C -0.238 175.718 176.117 -0.268 0.000 1.021 323 I CA -0.771 60.350 61.300 -0.298 0.000 1.091 323 I CB 2.152 39.878 38.000 -0.456 0.000 1.242 323 I HN 0.618 nan 8.210 nan 0.000 0.439 324 S N 7.376 122.927 115.700 -0.248 0.000 2.462 324 S HA 0.732 5.202 4.470 0.000 0.000 0.294 324 S C -0.322 174.134 174.600 -0.240 0.000 1.144 324 S CA -0.572 57.505 58.200 -0.204 0.000 1.088 324 S CB 1.281 64.387 63.200 -0.157 0.000 1.009 324 S HN 0.577 nan 8.310 nan 0.000 0.484 325 I N -0.259 120.174 120.570 -0.229 0.000 2.865 325 I HA 1.010 5.181 4.170 0.000 0.000 0.302 325 I C -0.932 175.078 176.117 -0.178 0.000 1.140 325 I CA -1.140 60.030 61.300 -0.218 0.000 1.021 325 I CB 1.982 39.831 38.000 -0.251 0.000 1.233 325 I HN 0.665 nan 8.210 nan 0.000 0.427 326 A N 3.251 125.987 122.820 -0.140 0.000 2.612 326 A HA 0.571 4.891 4.320 0.000 0.000 0.293 326 A C -1.178 176.419 177.584 0.022 0.000 1.075 326 A CA -0.631 51.364 52.037 -0.069 0.000 0.680 326 A CB 1.634 20.537 19.000 -0.162 0.000 1.279 326 A HN 0.775 nan 8.150 nan 0.000 0.411 327 Q N 0.541 120.375 119.800 0.057 0.000 2.263 327 Q HA 0.311 4.651 4.340 0.000 0.000 0.289 327 Q C -0.075 175.958 176.000 0.056 0.000 1.061 327 Q CA 0.603 56.434 55.803 0.047 0.000 0.927 327 Q CB 0.605 29.375 28.738 0.053 0.000 1.154 327 Q HN 1.100 nan 8.270 nan 0.000 0.378 328 V N 4.812 124.717 119.914 -0.014 0.000 2.963 328 V HA 0.139 4.259 4.120 0.000 0.000 0.306 328 V C -0.294 175.699 176.094 -0.169 0.000 1.077 328 V CA 0.193 62.474 62.300 -0.031 0.000 1.124 328 V CB 0.974 32.695 31.823 -0.171 0.000 0.987 328 V HN 0.846 nan 8.190 nan 0.000 0.487 329 K N 5.369 125.720 120.400 -0.082 0.000 2.535 329 K HA 0.332 4.652 4.320 0.000 0.000 0.253 329 K C -1.733 174.884 176.600 0.027 0.000 0.953 329 K CA -0.637 55.587 56.287 -0.106 0.000 0.863 329 K CB 0.833 33.289 32.500 -0.073 0.000 1.111 329 K HN 0.674 nan 8.250 nan 0.000 0.431 330 Y N 2.181 122.584 120.300 0.172 0.000 2.587 330 Y HA 0.191 4.741 4.550 0.000 0.000 0.344 330 Y C 0.804 176.788 175.900 0.140 0.000 1.061 330 Y CA 0.097 58.331 58.100 0.222 0.000 1.370 330 Y CB 1.027 39.563 38.460 0.127 0.000 1.163 330 Y HN 0.442 nan 8.280 nan 0.000 0.527 331 T N 0.378 115.103 114.554 0.285 0.000 2.942 331 T HA 0.242 4.592 4.350 0.000 0.000 0.327 331 T C 0.682 175.427 174.700 0.075 0.000 1.360 331 T CA -0.214 61.960 62.100 0.123 0.000 1.055 331 T CB 0.909 69.793 68.868 0.028 0.000 1.261 331 T HN 0.604 nan 8.240 nan 0.000 0.485 332 T N 0.072 114.658 114.554 0.053 0.000 3.113 332 T HA 0.182 4.532 4.350 0.000 0.000 0.256 332 T C 0.306 174.995 174.700 -0.018 0.000 1.131 332 T CA 0.005 62.121 62.100 0.027 0.000 1.074 332 T CB -0.306 68.583 68.868 0.034 0.000 0.944 332 T HN 0.524 nan 8.240 nan 0.000 0.516 333 D N 2.398 122.777 120.400 -0.035 0.000 2.488 333 D HA 0.363 5.003 4.640 0.000 0.000 0.238 333 D C -0.345 175.894 176.300 -0.102 0.000 1.138 333 D CA 0.541 54.503 54.000 -0.064 0.000 0.873 333 D CB 0.970 41.726 40.800 -0.074 0.000 1.183 333 D HN 0.282 nan 8.370 nan 0.000 0.458 334 S N 0.808 116.451 115.700 -0.094 0.000 2.677 334 S HA 0.439 4.909 4.470 0.000 0.000 0.283 334 S C -1.226 173.317 174.600 -0.096 0.000 1.159 334 S CA -0.716 57.419 58.200 -0.108 0.000 1.001 334 S CB 0.858 64.013 63.200 -0.074 0.000 1.032 334 S HN 0.214 nan 8.310 nan 0.000 0.487 335 S N 5.748 121.376 115.700 -0.120 0.000 2.664 335 S HA 0.544 5.014 4.470 0.000 0.000 0.262 335 S C -0.885 173.665 174.600 -0.083 0.000 1.229 335 S CA -0.570 57.572 58.200 -0.096 0.000 1.151 335 S CB -0.107 63.025 63.200 -0.113 0.000 1.054 335 S HN 0.696 nan 8.310 nan 0.000 0.483 336 I N 4.508 125.050 120.570 -0.047 0.000 2.336 336 I HA 0.379 4.549 4.170 0.000 0.000 0.292 336 I C 0.341 176.455 176.117 -0.006 0.000 0.991 336 I CA -0.293 60.995 61.300 -0.020 0.000 1.227 336 I CB 1.786 39.786 38.000 -0.000 0.000 1.366 336 I HN 0.651 nan 8.210 nan 0.000 0.466 337 S N 5.002 120.705 115.700 0.005 0.000 2.532 337 S HA 0.809 5.279 4.470 0.000 0.000 0.301 337 S C -0.184 174.433 174.600 0.028 0.000 1.083 337 S CA -0.937 57.270 58.200 0.012 0.000 1.025 337 S CB 1.923 65.127 63.200 0.007 0.000 1.056 337 S HN 0.685 nan 8.310 nan 0.000 0.494 338 A N 2.105 124.941 122.820 0.028 0.000 2.462 338 A HA 0.602 4.922 4.320 0.000 0.000 0.243 338 A C 0.133 177.738 177.584 0.035 0.000 1.076 338 A CA -0.422 51.636 52.037 0.036 0.000 0.773 338 A CB -0.108 18.910 19.000 0.031 0.000 1.010 338 A HN 0.883 nan 8.150 nan 0.000 0.493 339 V N 0.000 119.940 119.914 0.043 0.000 2.409 339 V HA 0.000 4.120 4.120 0.000 0.000 0.244 339 V CA 0.000 62.321 62.300 0.035 0.000 1.235 339 V CB 0.000 31.844 31.823 0.035 0.000 1.184 339 V HN 0.000 nan 8.190 nan 0.000 0.556