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 4pga_1_A DATA FIRST_RESID 8 DATA SEQUENCE KLANVVILAT GGTIAGAGAS AANSATYQAA KVGVDKLIAG VPELADLANV DATA SEQUENCE RGEQVMQIAS ESITNDDLLK LGKRVAELAD SNDVDGIVIT HGTDTLEETA DATA SEQUENCE YFLNLVQKTD KPIVVVGSMR PGTAMSADGM LNLYNAVAVA SNKDSRGKGV DATA SEQUENCE LVTMNDEIQS GRDVSKSINI KTEAFKSAWG PLGMVVEGKS YWFRLPAKRH DATA SEQUENCE TVNSEFDIKQ ISSLPQVDIA YSYGNVTDTA YKALAQNGAK ALIHAGTGNG DATA SEQUENCE SVSSRVVPAL QQLRKNGTQI IRSSHVNQGG FVLRNAEQPD DKNDWVVAHD DATA SEQUENCE LNPEKARILA MVAMTKTQDS KELQRIFWEY 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.596 176.600 -0.006 0.000 0.988 8 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 8 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 9 L N 2.002 123.221 121.223 -0.006 0.000 2.473 9 L HA 0.334 4.674 4.340 0.000 0.000 0.268 9 L C 1.048 177.911 176.870 -0.011 0.000 1.215 9 L CA -0.087 54.747 54.840 -0.010 0.000 0.823 9 L CB 0.158 42.211 42.059 -0.011 0.000 1.099 9 L HN 0.049 nan 8.230 nan 0.000 0.483 10 A N 1.514 124.325 122.820 -0.015 0.000 2.492 10 A HA 0.118 4.438 4.320 0.000 0.000 0.236 10 A C -0.067 177.509 177.584 -0.012 0.000 1.078 10 A CA -0.206 51.823 52.037 -0.013 0.000 0.773 10 A CB -0.188 18.802 19.000 -0.016 0.000 1.023 10 A HN 0.760 nan 8.150 nan 0.000 0.504 11 N N 0.456 119.150 118.700 -0.009 0.000 2.437 11 N HA 0.450 5.190 4.740 0.000 0.000 0.259 11 N C -1.286 174.221 175.510 -0.005 0.000 0.983 11 N CA -0.139 52.907 53.050 -0.006 0.000 0.937 11 N CB 1.612 40.098 38.487 -0.003 0.000 1.122 11 N HN 0.298 nan 8.380 nan 0.000 0.499 12 V N 2.443 122.354 119.914 -0.006 0.000 2.487 12 V HA 0.372 4.492 4.120 0.000 0.000 0.298 12 V C 0.035 176.130 176.094 0.001 0.000 1.028 12 V CA -0.857 61.440 62.300 -0.005 0.000 0.860 12 V CB 2.126 33.941 31.823 -0.013 0.000 0.991 12 V HN 0.260 nan 8.190 nan 0.000 0.427 13 V N 6.126 126.043 119.914 0.006 0.000 2.394 13 V HA 0.459 4.579 4.120 0.000 0.000 0.282 13 V C 0.011 176.113 176.094 0.014 0.000 1.031 13 V CA -0.407 61.899 62.300 0.010 0.000 0.881 13 V CB 1.499 33.330 31.823 0.014 0.000 0.982 13 V HN 0.670 nan 8.190 nan 0.000 0.451 14 I N 6.017 126.596 120.570 0.014 0.000 2.301 14 I HA 0.288 4.458 4.170 0.000 0.000 0.292 14 I C -0.223 175.909 176.117 0.024 0.000 1.046 14 I CA -0.140 61.171 61.300 0.019 0.000 1.282 14 I CB 0.774 38.784 38.000 0.017 0.000 1.409 14 I HN 0.387 nan 8.210 nan 0.000 0.484 15 L N 7.008 128.250 121.223 0.032 0.000 2.268 15 L HA 0.476 4.816 4.340 0.000 0.000 0.289 15 L C 0.593 177.487 176.870 0.041 0.000 1.064 15 L CA -0.401 54.461 54.840 0.037 0.000 0.824 15 L CB 0.771 42.858 42.059 0.046 0.000 1.202 15 L HN 0.643 nan 8.230 nan 0.000 0.433 16 A N 1.962 124.800 122.820 0.030 0.000 2.320 16 A HA 0.458 4.778 4.320 0.000 0.000 0.287 16 A C 0.919 178.512 177.584 0.016 0.000 1.181 16 A CA -0.154 51.899 52.037 0.025 0.000 0.831 16 A CB 0.400 19.411 19.000 0.018 0.000 1.102 16 A HN 0.793 nan 8.150 nan 0.000 0.513 17 T N -0.339 114.218 114.554 0.005 0.000 3.040 17 T HA 0.522 4.872 4.350 0.000 0.000 0.266 17 T C 0.976 175.635 174.700 -0.069 0.000 1.005 17 T CA 1.046 63.123 62.100 -0.038 0.000 0.906 17 T CB -0.380 68.443 68.868 -0.074 0.000 1.082 17 T HN 2.464 nan 8.240 nan 0.000 0.531 18 G N 0.489 109.268 108.800 -0.036 0.000 2.501 18 G HA2 0.391 4.351 3.960 0.000 0.000 0.213 18 G HA3 0.391 4.351 3.960 0.000 0.000 0.213 18 G C 0.359 175.251 174.900 -0.013 0.000 1.158 18 G CA 0.011 45.095 45.100 -0.027 0.000 1.079 18 G HN 1.993 nan 8.290 nan 0.000 0.586 19 G N -2.916 105.882 108.800 -0.004 0.000 2.796 19 G HA2 0.224 4.184 3.960 0.000 0.000 0.571 19 G HA3 0.224 4.184 3.960 0.000 0.000 0.571 19 G C 0.897 175.840 174.900 0.072 0.000 1.370 19 G CA 0.803 45.925 45.100 0.037 0.000 0.856 19 G HN 1.963 nan 8.290 nan 0.000 0.538 20 T N 0.669 115.285 114.554 0.104 0.000 2.803 20 T HA -0.153 4.197 4.350 0.000 0.000 0.269 20 T C 2.587 177.265 174.700 -0.036 0.000 1.052 20 T CA 2.413 64.550 62.100 0.063 0.000 1.136 20 T CB -0.376 68.527 68.868 0.057 0.000 0.864 20 T HN 0.641 nan 8.240 nan 0.000 0.467 21 I N 1.788 122.357 120.570 -0.003 0.000 2.194 21 I HA -0.116 4.054 4.170 0.000 0.000 0.246 21 I C 2.499 178.607 176.117 -0.015 0.000 1.093 21 I CA 1.492 62.783 61.300 -0.015 0.000 1.355 21 I CB -0.625 37.381 38.000 0.010 0.000 1.046 21 I HN 0.124 nan 8.210 nan 0.000 0.413 22 A N 0.861 123.684 122.820 0.005 0.000 2.307 22 A HA 0.499 4.819 4.320 0.000 0.000 0.218 22 A C 1.346 178.942 177.584 0.020 0.000 1.228 22 A CA 0.266 52.309 52.037 0.010 0.000 0.857 22 A CB -1.205 17.804 19.000 0.015 0.000 0.897 22 A HN 0.388 nan 8.150 nan 0.000 0.495 23 G N -1.143 107.667 108.800 0.017 0.000 2.537 23 G HA2 0.556 4.516 3.960 0.000 0.000 0.273 23 G HA3 0.556 4.516 3.960 0.000 0.000 0.273 23 G C -0.266 174.653 174.900 0.032 0.000 1.189 23 G CA 0.288 45.428 45.100 0.067 0.000 0.881 23 G HN 0.926 nan 8.290 nan 0.000 0.535 24 A N -0.361 122.521 122.820 0.104 0.000 2.449 24 A HA 0.896 5.216 4.320 0.000 0.000 0.302 24 A C 0.096 177.765 177.584 0.142 0.000 1.048 24 A CA 0.011 52.092 52.037 0.074 0.000 0.708 24 A CB 1.809 20.838 19.000 0.050 0.000 1.274 24 A HN 1.539 nan 8.150 nan 0.000 0.410 25 G N -0.823 108.044 108.800 0.112 0.000 2.644 25 G HA2 0.621 4.581 3.960 0.000 0.000 0.307 25 G HA3 0.621 4.581 3.960 0.000 0.000 0.307 25 G C 0.787 175.730 174.900 0.072 0.000 1.250 25 G CA 0.172 45.355 45.100 0.138 0.000 0.996 25 G HN 1.468 nan 8.290 nan 0.000 0.489 26 A N -0.508 122.349 122.820 0.062 0.000 1.930 26 A HA 0.359 4.679 4.320 0.000 0.000 0.217 26 A C 1.610 179.212 177.584 0.028 0.000 1.175 26 A CA 2.055 54.114 52.037 0.037 0.000 0.627 26 A CB -0.541 18.476 19.000 0.028 0.000 0.815 26 A HN 1.763 nan 8.150 nan 0.000 0.443 27 S N -4.262 111.456 115.700 0.031 0.000 2.671 27 S HA 0.641 5.111 4.470 0.000 0.000 0.277 27 S C 0.775 175.387 174.600 0.020 0.000 1.165 27 S CA 0.085 58.298 58.200 0.021 0.000 0.822 27 S CB 1.067 64.277 63.200 0.017 0.000 1.150 27 S HN 1.049 nan 8.310 nan 0.000 0.479 28 A N 0.624 123.450 122.820 0.011 0.000 2.024 28 A HA 0.245 4.565 4.320 0.000 0.000 0.220 28 A C 2.143 179.733 177.584 0.009 0.000 1.164 28 A CA 1.881 53.922 52.037 0.005 0.000 0.643 28 A CB -1.483 17.518 19.000 0.001 0.000 0.806 28 A HN 1.536 nan 8.150 nan 0.000 0.451 29 A N -0.344 122.484 122.820 0.014 0.000 2.167 29 A HA 0.014 4.334 4.320 0.000 0.000 0.214 29 A C 0.816 178.418 177.584 0.029 0.000 1.151 29 A CA 0.469 52.516 52.037 0.016 0.000 0.735 29 A CB -0.542 18.466 19.000 0.014 0.000 0.802 29 A HN 0.598 nan 8.150 nan 0.000 0.467 30 N N 0.651 119.375 118.700 0.040 0.000 2.807 30 N HA 0.162 4.903 4.740 0.000 0.000 0.259 30 N C 0.995 176.563 175.510 0.097 0.000 1.149 30 N CA 0.323 53.417 53.050 0.075 0.000 1.042 30 N CB 0.605 39.146 38.487 0.090 0.000 1.367 30 N HN 0.421 nan 8.380 nan 0.000 0.516 31 S N -0.221 115.528 115.700 0.083 0.000 2.503 31 S HA 0.118 4.588 4.470 0.000 0.000 0.217 31 S C 1.454 176.158 174.600 0.172 0.000 0.999 31 S CA 0.146 58.383 58.200 0.062 0.000 0.914 31 S CB 0.455 63.672 63.200 0.028 0.000 0.782 31 S HN 0.421 nan 8.310 nan 0.000 0.520 32 A N 0.467 123.435 122.820 0.246 0.000 2.312 32 A HA 0.450 4.770 4.320 0.000 0.000 0.215 32 A C 0.708 178.392 177.584 0.167 0.000 1.256 32 A CA 0.033 52.245 52.037 0.292 0.000 0.966 32 A CB 0.397 19.471 19.000 0.123 0.000 1.053 32 A HN 0.354 nan 8.150 nan 0.000 0.510 33 T N 1.409 116.054 114.554 0.151 0.000 2.874 33 T HA 0.594 4.944 4.350 0.000 0.000 0.321 33 T C -0.985 173.732 174.700 0.027 0.000 1.075 33 T CA -0.182 61.894 62.100 -0.041 0.000 0.966 33 T CB -0.143 68.716 68.868 -0.014 0.000 1.001 33 T HN 0.495 nan 8.240 nan 0.000 0.476 34 Y N 0.481 120.781 120.300 -0.000 0.000 2.818 34 Y HA 0.638 5.188 4.550 0.000 0.000 0.341 34 Y C -1.556 174.344 175.900 0.001 0.000 1.283 34 Y CA -1.751 56.349 58.100 0.001 0.000 1.075 34 Y CB 0.921 39.384 38.460 0.004 0.000 1.370 34 Y HN 0.257 nan 8.280 nan 0.000 0.448 35 Q N 1.661 121.559 119.800 0.163 0.000 2.293 35 Q HA 0.793 5.133 4.340 0.000 0.000 0.261 35 Q C -0.437 175.713 176.000 0.250 0.000 0.960 35 Q CA -0.835 55.026 55.803 0.097 0.000 0.882 35 Q CB 2.284 31.055 28.738 0.054 0.000 1.275 35 Q HN 0.885 nan 8.270 nan 0.000 0.445 36 A N 2.212 125.147 122.820 0.191 0.000 2.346 36 A HA 0.577 4.897 4.320 0.000 0.000 0.252 36 A C 0.469 178.108 177.584 0.091 0.000 1.089 36 A CA 0.190 52.338 52.037 0.185 0.000 0.797 36 A CB -0.241 18.849 19.000 0.150 0.000 1.047 36 A HN 1.395 nan 8.150 nan 0.000 0.494 37 A N 0.112 122.971 122.820 0.064 0.000 2.519 37 A HA -0.120 4.200 4.320 0.000 0.000 0.297 37 A C 0.895 178.497 177.584 0.029 0.000 1.472 37 A CA 1.382 53.437 52.037 0.031 0.000 0.739 37 A CB -1.648 17.361 19.000 0.014 0.000 1.096 37 A HN 0.731 nan 8.150 nan 0.000 0.414 38 K N -1.185 119.235 120.400 0.034 0.000 2.399 38 K HA 0.291 4.611 4.320 0.000 0.000 0.196 38 K C 0.420 177.032 176.600 0.020 0.000 1.117 38 K CA 0.969 57.273 56.287 0.029 0.000 0.965 38 K CB 0.478 33.002 32.500 0.039 0.000 0.983 38 K HN 0.544 nan 8.250 nan 0.000 0.531 39 V N 1.154 121.078 119.914 0.017 0.000 2.547 39 V HA 0.510 4.630 4.120 0.000 0.000 0.299 39 V C 0.545 176.646 176.094 0.011 0.000 1.040 39 V CA -1.126 61.181 62.300 0.013 0.000 0.913 39 V CB 1.586 33.415 31.823 0.010 0.000 0.992 39 V HN 0.226 nan 8.190 nan 0.000 0.449 40 G N 1.095 109.901 108.800 0.010 0.000 2.476 40 G HA2 0.393 4.353 3.960 0.000 0.000 0.286 40 G HA3 0.393 4.353 3.960 0.000 0.000 0.286 40 G C 0.942 175.848 174.900 0.011 0.000 1.177 40 G CA -0.038 45.068 45.100 0.010 0.000 0.870 40 G HN 0.619 nan 8.290 nan 0.000 0.528 41 V N 0.560 120.481 119.914 0.012 0.000 2.392 41 V HA -0.158 3.962 4.120 0.000 0.000 0.249 41 V C 2.282 178.385 176.094 0.014 0.000 1.059 41 V CA 2.691 65.000 62.300 0.014 0.000 1.051 41 V CB -0.408 31.424 31.823 0.015 0.000 0.658 41 V HN 0.705 nan 8.190 nan 0.000 0.455 42 D N -0.499 119.908 120.400 0.012 0.000 2.182 42 D HA -0.132 4.508 4.640 0.000 0.000 0.201 42 D C 2.232 178.540 176.300 0.013 0.000 0.986 42 D CA 1.004 55.011 54.000 0.012 0.000 0.847 42 D CB -0.143 40.664 40.800 0.011 0.000 0.942 42 D HN 0.372 nan 8.370 nan 0.000 0.467 43 K N 0.356 120.763 120.400 0.012 0.000 2.116 43 K HA 0.072 4.392 4.320 0.000 0.000 0.203 43 K C 2.357 178.964 176.600 0.012 0.000 1.052 43 K CA 0.021 56.315 56.287 0.011 0.000 0.952 43 K CB -0.353 32.152 32.500 0.009 0.000 0.729 43 K HN 0.231 nan 8.250 nan 0.000 0.446 44 L N 0.601 121.832 121.223 0.013 0.000 2.012 44 L HA -0.199 4.141 4.340 0.000 0.000 0.210 44 L C 2.384 179.267 176.870 0.022 0.000 1.073 44 L CA 1.305 56.154 54.840 0.016 0.000 0.748 44 L CB -0.421 41.648 42.059 0.017 0.000 0.891 44 L HN 0.105 nan 8.230 nan 0.000 0.431 45 I N -0.391 120.192 120.570 0.022 0.000 2.233 45 I HA -0.227 3.943 4.170 0.000 0.000 0.243 45 I C 2.783 178.916 176.117 0.027 0.000 1.093 45 I CA 1.042 62.357 61.300 0.026 0.000 1.380 45 I CB -0.459 37.554 38.000 0.021 0.000 1.067 45 I HN 0.166 nan 8.210 nan 0.000 0.413 46 A N 0.915 123.747 122.820 0.021 0.000 2.024 46 A HA -0.167 4.153 4.320 0.000 0.000 0.220 46 A C 2.312 179.907 177.584 0.019 0.000 1.164 46 A CA 1.901 53.949 52.037 0.019 0.000 0.643 46 A CB -1.358 17.650 19.000 0.014 0.000 0.806 46 A HN 0.505 nan 8.150 nan 0.000 0.451 47 G N -1.483 107.328 108.800 0.018 0.000 2.679 47 G HA2 0.245 4.205 3.960 0.000 0.000 0.212 47 G HA3 0.245 4.205 3.960 0.000 0.000 0.212 47 G C 0.302 175.215 174.900 0.021 0.000 1.137 47 G CA 1.009 46.118 45.100 0.015 0.000 0.787 47 G HN 0.424 nan 8.290 nan 0.000 0.534 48 V N 1.148 121.084 119.914 0.037 0.000 2.383 48 V HA 0.206 4.326 4.120 0.000 0.000 0.261 48 V C -1.794 174.343 176.094 0.072 0.000 0.987 48 V CA -1.052 61.283 62.300 0.058 0.000 0.853 48 V CB 1.800 33.681 31.823 0.097 0.000 1.095 48 V HN -0.021 nan 8.190 nan 0.000 0.461 49 P HA -0.063 nan 4.420 nan 0.000 0.225 49 P C 1.152 178.497 177.300 0.075 0.000 1.148 49 P CA 0.861 63.990 63.100 0.050 0.000 0.779 49 P CB 0.445 32.164 31.700 0.031 0.000 0.780 50 E N -0.834 119.432 120.200 0.109 0.000 2.338 50 E HA -0.097 4.253 4.350 0.000 0.000 0.197 50 E C 1.622 178.379 176.600 0.262 0.000 1.007 50 E CA 0.364 56.876 56.400 0.187 0.000 0.849 50 E CB -0.941 28.865 29.700 0.177 0.000 0.774 50 E HN 0.091 nan 8.360 nan 0.000 0.506 51 L N 0.493 121.833 121.223 0.194 0.000 2.127 51 L HA -0.156 4.184 4.340 0.000 0.000 0.211 51 L C 2.061 178.947 176.870 0.026 0.000 1.089 51 L CA 1.713 56.598 54.840 0.076 0.000 0.757 51 L CB -0.965 41.127 42.059 0.055 0.000 0.899 51 L HN 0.167 nan 8.230 nan 0.000 0.434 52 A N -1.348 121.501 122.820 0.048 0.000 2.121 52 A HA -0.156 4.164 4.320 0.000 0.000 0.218 52 A C 1.840 179.438 177.584 0.023 0.000 1.154 52 A CA 1.509 53.562 52.037 0.028 0.000 0.679 52 A CB -0.417 18.602 19.000 0.031 0.000 0.795 52 A HN 0.440 nan 8.150 nan 0.000 0.458 53 D N -0.358 120.065 120.400 0.040 0.000 2.289 53 D HA 0.032 4.672 4.640 0.000 0.000 0.207 53 D C 1.772 178.071 176.300 -0.002 0.000 0.966 53 D CA 0.565 54.585 54.000 0.033 0.000 0.868 53 D CB 0.028 40.871 40.800 0.071 0.000 0.943 53 D HN 0.462 nan 8.370 nan 0.000 0.514 54 L N -0.057 121.139 121.223 -0.045 0.000 2.202 54 L HA 0.205 4.545 4.340 0.000 0.000 0.205 54 L C 1.019 177.850 176.870 -0.065 0.000 1.083 54 L CA 0.384 55.164 54.840 -0.099 0.000 0.790 54 L CB 0.104 42.024 42.059 -0.231 0.000 0.942 54 L HN -0.083 nan 8.230 nan 0.000 0.452 55 A N -1.350 121.442 122.820 -0.048 0.000 2.540 55 A HA 0.416 4.736 4.320 0.000 0.000 0.291 55 A C -1.418 176.155 177.584 -0.018 0.000 1.083 55 A CA -0.763 51.255 52.037 -0.033 0.000 0.650 55 A CB 0.701 19.677 19.000 -0.040 0.000 1.292 55 A HN 0.017 nan 8.150 nan 0.000 0.435 56 N N 1.027 119.720 118.700 -0.012 0.000 2.408 56 N HA 0.416 5.156 4.740 0.000 0.000 0.257 56 N C -0.407 175.100 175.510 -0.005 0.000 1.064 56 N CA 0.094 53.141 53.050 -0.005 0.000 0.952 56 N CB 1.494 39.979 38.487 -0.003 0.000 1.093 56 N HN 0.848 nan 8.380 nan 0.000 0.490 57 V N 0.909 120.822 119.914 -0.002 0.000 2.459 57 V HA 0.680 4.800 4.120 0.000 0.000 0.295 57 V C 0.006 176.103 176.094 0.005 0.000 1.029 57 V CA -1.089 61.211 62.300 0.000 0.000 0.874 57 V CB 1.445 33.268 31.823 0.000 0.000 0.985 57 V HN 0.642 nan 8.190 nan 0.000 0.438 58 R N 3.134 123.638 120.500 0.006 0.000 2.670 58 R HA 0.883 5.223 4.340 0.000 0.000 0.289 58 R C -0.081 176.225 176.300 0.010 0.000 0.965 58 R CA -0.457 55.648 56.100 0.008 0.000 0.899 58 R CB 2.089 32.394 30.300 0.008 0.000 1.173 58 R HN 0.954 nan 8.270 nan 0.000 0.456 59 G N 0.748 109.555 108.800 0.012 0.000 2.417 59 G HA2 0.432 4.392 3.960 0.000 0.000 0.334 59 G HA3 0.432 4.392 3.960 0.000 0.000 0.334 59 G C -1.306 173.603 174.900 0.014 0.000 1.150 59 G CA -0.611 44.497 45.100 0.014 0.000 0.923 59 G HN 0.673 nan 8.290 nan 0.000 0.485 60 E N 0.551 120.761 120.200 0.016 0.000 2.287 60 E HA 0.239 4.589 4.350 0.000 0.000 0.274 60 E C -1.191 175.419 176.600 0.017 0.000 0.896 60 E CA -0.674 55.735 56.400 0.016 0.000 0.788 60 E CB 1.821 31.532 29.700 0.017 0.000 1.244 60 E HN 0.320 nan 8.360 nan 0.000 0.408 61 Q N 3.519 123.327 119.800 0.014 0.000 2.344 61 Q HA 0.182 4.522 4.340 0.000 0.000 0.253 61 Q C -0.151 175.856 176.000 0.012 0.000 1.050 61 Q CA 0.110 55.921 55.803 0.012 0.000 0.912 61 Q CB 1.336 30.079 28.738 0.009 0.000 1.258 61 Q HN 0.552 nan 8.270 nan 0.000 0.443 62 V N 4.607 124.529 119.914 0.014 0.000 2.500 62 V HA 0.076 4.196 4.120 0.000 0.000 0.243 62 V C 0.745 176.843 176.094 0.007 0.000 1.039 62 V CA 1.693 64.002 62.300 0.015 0.000 1.053 62 V CB -0.459 31.379 31.823 0.025 0.000 0.695 62 V HN 0.889 nan 8.190 nan 0.000 0.463 63 M N -2.383 117.216 119.600 -0.002 0.000 3.008 63 M HA 0.578 5.058 4.480 0.000 0.000 0.271 63 M C -1.674 174.616 176.300 -0.017 0.000 1.265 63 M CA -0.678 54.615 55.300 -0.011 0.000 0.817 63 M CB 2.296 34.883 32.600 -0.021 0.000 1.638 63 M HN -0.312 nan 8.290 nan 0.000 0.479 64 Q N 2.417 122.205 119.800 -0.020 0.000 3.484 64 Q HA 0.522 4.862 4.340 0.000 0.000 0.255 64 Q C -1.534 174.452 176.000 -0.024 0.000 0.909 64 Q CA -0.075 55.717 55.803 -0.018 0.000 0.774 64 Q CB 1.505 30.239 28.738 -0.007 0.000 1.431 64 Q HN 0.802 nan 8.270 nan 0.000 0.423 65 I N -2.428 118.116 120.570 -0.044 0.000 2.693 65 I HA 0.891 5.061 4.170 0.000 0.000 0.303 65 I C -0.034 176.056 176.117 -0.045 0.000 1.025 65 I CA -1.429 59.844 61.300 -0.045 0.000 1.086 65 I CB 1.949 39.914 38.000 -0.059 0.000 1.268 65 I HN 0.119 nan 8.210 nan 0.000 0.440 66 A N 2.932 125.738 122.820 -0.023 0.000 2.409 66 A HA 0.340 4.660 4.320 0.000 0.000 0.267 66 A C 1.224 178.796 177.584 -0.022 0.000 1.127 66 A CA 0.137 52.169 52.037 -0.008 0.000 0.795 66 A CB 0.360 19.362 19.000 0.003 0.000 1.061 66 A HN 0.993 nan 8.150 nan 0.000 0.502 67 S N 1.749 117.441 115.700 -0.013 0.000 2.474 67 S HA -0.134 4.336 4.470 0.000 0.000 0.235 67 S C 1.374 175.993 174.600 0.033 0.000 0.997 67 S CA 1.096 59.285 58.200 -0.018 0.000 0.949 67 S CB -0.168 63.058 63.200 0.043 0.000 0.766 67 S HN 0.841 nan 8.310 nan 0.000 0.517 68 E N 1.415 121.633 120.200 0.031 0.000 2.338 68 E HA -0.013 4.337 4.350 0.000 0.000 0.197 68 E C 0.805 177.408 176.600 0.005 0.000 1.007 68 E CA 0.882 57.296 56.400 0.023 0.000 0.849 68 E CB -0.579 29.129 29.700 0.013 0.000 0.774 68 E HN 0.535 nan 8.360 nan 0.000 0.506 69 S N 0.686 116.383 115.700 -0.005 0.000 2.582 69 S HA 0.278 4.748 4.470 0.000 0.000 0.234 69 S C 0.635 175.223 174.600 -0.019 0.000 0.961 69 S CA -0.525 57.667 58.200 -0.014 0.000 0.953 69 S CB -0.102 63.087 63.200 -0.018 0.000 0.800 69 S HN 0.269 nan 8.310 nan 0.000 0.471 70 I N 3.251 123.812 120.570 -0.015 0.000 2.696 70 I HA 0.122 4.292 4.170 0.000 0.000 0.284 70 I C 0.665 176.765 176.117 -0.027 0.000 1.129 70 I CA 0.203 61.489 61.300 -0.023 0.000 1.410 70 I CB 1.068 39.065 38.000 -0.006 0.000 1.399 70 I HN 0.214 nan 8.210 nan 0.000 0.579 71 T N 2.234 116.764 114.554 -0.040 0.000 2.950 71 T HA 0.313 4.663 4.350 0.000 0.000 0.288 71 T C 0.822 175.475 174.700 -0.079 0.000 1.035 71 T CA -0.838 61.233 62.100 -0.048 0.000 1.028 71 T CB 1.315 70.160 68.868 -0.038 0.000 1.109 71 T HN 0.549 nan 8.240 nan 0.000 0.514 72 N N 0.930 119.577 118.700 -0.088 0.000 2.205 72 N HA -0.105 4.635 4.740 0.000 0.000 0.186 72 N C 1.235 176.675 175.510 -0.116 0.000 1.015 72 N CA 1.208 54.180 53.050 -0.130 0.000 0.862 72 N CB -0.431 37.998 38.487 -0.097 0.000 0.986 72 N HN 0.616 nan 8.380 nan 0.000 0.429 73 D N 0.693 121.052 120.400 -0.068 0.000 2.117 73 D HA -0.099 4.541 4.640 0.000 0.000 0.198 73 D C 1.202 177.478 176.300 -0.041 0.000 0.982 73 D CA 0.791 54.766 54.000 -0.043 0.000 0.828 73 D CB -0.316 40.469 40.800 -0.025 0.000 0.967 73 D HN 0.213 nan 8.370 nan 0.000 0.464 74 D N 0.748 121.120 120.400 -0.046 0.000 2.116 74 D HA -0.140 4.500 4.640 0.000 0.000 0.193 74 D C 2.381 178.657 176.300 -0.041 0.000 0.998 74 D CA 0.470 54.449 54.000 -0.035 0.000 0.836 74 D CB -0.350 40.426 40.800 -0.039 0.000 0.951 74 D HN 0.227 nan 8.370 nan 0.000 0.449 75 L N 0.206 121.357 121.223 -0.121 0.000 2.017 75 L HA -0.163 4.177 4.340 0.000 0.000 0.208 75 L C 2.661 179.482 176.870 -0.081 0.000 1.073 75 L CA 0.737 55.436 54.840 -0.234 0.000 0.745 75 L CB -0.328 41.329 42.059 -0.670 0.000 0.894 75 L HN 0.064 nan 8.230 nan 0.000 0.432 76 L N -0.260 120.930 121.223 -0.054 0.000 2.093 76 L HA -0.238 4.102 4.340 0.000 0.000 0.208 76 L C 2.710 179.640 176.870 0.100 0.000 1.085 76 L CA 1.214 56.111 54.840 0.096 0.000 0.755 76 L CB -0.408 41.685 42.059 0.056 0.000 0.904 76 L HN 0.279 nan 8.230 nan 0.000 0.435 77 K N 0.148 120.581 120.400 0.054 0.000 2.097 77 K HA -0.213 4.107 4.320 0.000 0.000 0.205 77 K C 2.160 178.803 176.600 0.073 0.000 1.050 77 K CA 1.146 57.465 56.287 0.052 0.000 0.938 77 K CB 0.023 32.540 32.500 0.028 0.000 0.718 77 K HN 0.096 nan 8.250 nan 0.000 0.442 78 L N 1.040 122.318 121.223 0.091 0.000 2.005 78 L HA 0.020 4.360 4.340 0.000 0.000 0.207 78 L C 2.241 179.198 176.870 0.145 0.000 1.072 78 L CA 2.264 57.173 54.840 0.115 0.000 0.744 78 L CB -1.196 40.946 42.059 0.137 0.000 0.895 78 L HN 0.275 nan 8.230 nan 0.000 0.433 79 G N -0.848 108.089 108.800 0.228 0.000 2.469 79 G HA2 -0.343 3.617 3.960 0.000 0.000 0.219 79 G HA3 -0.343 3.617 3.960 0.000 0.000 0.219 79 G C 1.708 176.671 174.900 0.105 0.000 1.150 79 G CA 1.082 46.304 45.100 0.203 0.000 0.763 79 G HN 0.313 nan 8.290 nan 0.000 0.561 80 K N -0.051 120.411 120.400 0.102 0.000 2.025 80 K HA 0.037 4.357 4.320 0.000 0.000 0.207 80 K C 2.498 179.129 176.600 0.050 0.000 1.049 80 K CA 1.056 57.382 56.287 0.065 0.000 0.933 80 K CB -0.219 32.317 32.500 0.060 0.000 0.714 80 K HN 0.206 nan 8.250 nan 0.000 0.438 81 R N 0.159 120.692 120.500 0.055 0.000 2.096 81 R HA -0.049 4.291 4.340 0.000 0.000 0.235 81 R C 1.710 178.035 176.300 0.042 0.000 1.127 81 R CA 1.263 57.389 56.100 0.044 0.000 0.968 81 R CB -0.545 29.782 30.300 0.045 0.000 0.861 81 R HN 0.010 nan 8.270 nan 0.000 0.440 82 V N 0.648 120.592 119.914 0.051 0.000 2.358 82 V HA -0.159 3.961 4.120 0.000 0.000 0.246 82 V C 2.341 178.453 176.094 0.030 0.000 1.047 82 V CA 1.833 64.159 62.300 0.043 0.000 1.035 82 V CB -0.848 31.006 31.823 0.052 0.000 0.658 82 V HN 0.543 nan 8.190 nan 0.000 0.452 83 A N -0.362 122.474 122.820 0.027 0.000 1.902 83 A HA -0.256 4.064 4.320 0.000 0.000 0.217 83 A C 2.152 179.746 177.584 0.016 0.000 1.181 83 A CA 1.964 54.011 52.037 0.017 0.000 0.623 83 A CB -0.476 18.533 19.000 0.015 0.000 0.818 83 A HN 0.620 nan 8.150 nan 0.000 0.443 84 E N -0.669 119.543 120.200 0.020 0.000 2.038 84 E HA -0.202 4.149 4.350 0.000 0.000 0.195 84 E C 1.885 178.494 176.600 0.015 0.000 1.000 84 E CA 1.266 57.676 56.400 0.017 0.000 0.803 84 E CB -0.260 29.451 29.700 0.019 0.000 0.750 84 E HN 0.384 nan 8.360 nan 0.000 0.448 85 L N 0.592 121.825 121.223 0.017 0.000 2.079 85 L HA -0.149 4.191 4.340 0.000 0.000 0.210 85 L C 2.287 179.164 176.870 0.013 0.000 1.081 85 L CA 1.826 56.675 54.840 0.015 0.000 0.752 85 L CB -1.170 40.901 42.059 0.019 0.000 0.896 85 L HN 0.097 nan 8.230 nan 0.000 0.433 86 A N -1.212 121.616 122.820 0.013 0.000 2.015 86 A HA -0.178 4.142 4.320 0.000 0.000 0.219 86 A C 1.943 179.531 177.584 0.006 0.000 1.163 86 A CA 1.639 53.682 52.037 0.010 0.000 0.646 86 A CB -0.423 18.584 19.000 0.011 0.000 0.806 86 A HN 0.393 nan 8.150 nan 0.000 0.448 87 D N -0.301 120.103 120.400 0.006 0.000 2.234 87 D HA 0.022 4.662 4.640 0.000 0.000 0.205 87 D C 1.125 177.427 176.300 0.003 0.000 0.962 87 D CA 0.752 54.754 54.000 0.003 0.000 0.855 87 D CB -0.215 40.587 40.800 0.004 0.000 0.951 87 D HN 0.331 nan 8.370 nan 0.000 0.500 88 S N 0.031 115.734 115.700 0.004 0.000 2.562 88 S HA 0.035 4.505 4.470 0.000 0.000 0.281 88 S C 0.960 175.561 174.600 0.002 0.000 1.333 88 S CA -0.278 57.925 58.200 0.003 0.000 1.052 88 S CB 0.517 63.721 63.200 0.005 0.000 0.884 88 S HN 0.048 nan 8.310 nan 0.000 0.506 89 N N 1.863 120.564 118.700 0.000 0.000 2.422 89 N HA 0.057 4.797 4.740 0.000 0.000 0.181 89 N C 0.169 175.678 175.510 -0.001 0.000 1.080 89 N CA 0.314 53.364 53.050 -0.001 0.000 0.893 89 N CB 0.194 38.679 38.487 -0.002 0.000 0.973 89 N HN 0.603 nan 8.380 nan 0.000 0.456 90 D N 0.335 120.735 120.400 0.000 0.000 2.336 90 D HA 0.034 4.674 4.640 0.000 0.000 0.229 90 D C -0.369 175.932 176.300 0.001 0.000 1.061 90 D CA 0.428 54.428 54.000 0.000 0.000 0.875 90 D CB 0.613 41.414 40.800 0.002 0.000 0.904 90 D HN 0.002 nan 8.370 nan 0.000 0.525 91 V N 1.662 121.576 119.914 0.001 0.000 2.443 91 V HA 0.090 4.210 4.120 0.000 0.000 0.293 91 V C 0.413 176.507 176.094 0.001 0.000 1.021 91 V CA -0.554 61.748 62.300 0.003 0.000 0.848 91 V CB 2.526 34.352 31.823 0.006 0.000 0.998 91 V HN -0.128 nan 8.190 nan 0.000 0.424 92 D N 3.406 123.806 120.400 -0.000 0.000 2.323 92 D HA 0.200 4.840 4.640 0.000 0.000 0.218 92 D C 0.830 177.131 176.300 0.001 0.000 0.973 92 D CA 0.987 54.986 54.000 -0.002 0.000 0.890 92 D CB 1.339 42.136 40.800 -0.005 0.000 1.011 92 D HN 0.664 nan 8.370 nan 0.000 0.499 93 G N 0.243 109.045 108.800 0.003 0.000 2.696 93 G HA2 0.591 4.551 3.960 0.000 0.000 0.295 93 G HA3 0.591 4.551 3.960 0.000 0.000 0.295 93 G C -1.398 173.508 174.900 0.009 0.000 1.398 93 G CA -0.559 44.545 45.100 0.007 0.000 0.920 93 G HN -0.042 nan 8.290 nan 0.000 0.492 94 I N 0.950 121.530 120.570 0.015 0.000 2.418 94 I HA 0.407 4.577 4.170 0.000 0.000 0.287 94 I C -0.427 175.702 176.117 0.021 0.000 1.008 94 I CA -1.005 60.307 61.300 0.019 0.000 1.104 94 I CB 2.282 40.297 38.000 0.025 0.000 1.264 94 I HN 0.118 nan 8.210 nan 0.000 0.438 95 V N 7.355 127.281 119.914 0.019 0.000 2.417 95 V HA 0.468 4.588 4.120 0.000 0.000 0.291 95 V C -0.099 176.014 176.094 0.031 0.000 1.024 95 V CA -0.471 61.841 62.300 0.019 0.000 0.861 95 V CB 1.697 33.526 31.823 0.011 0.000 0.985 95 V HN 0.461 nan 8.190 nan 0.000 0.436 96 I N 4.388 124.982 120.570 0.040 0.000 2.355 96 I HA 0.359 4.529 4.170 0.000 0.000 0.288 96 I C 0.598 176.760 176.117 0.074 0.000 0.999 96 I CA -0.217 61.122 61.300 0.065 0.000 1.163 96 I CB 1.962 40.016 38.000 0.090 0.000 1.316 96 I HN 0.709 nan 8.210 nan 0.000 0.454 97 T N 2.496 117.095 114.554 0.074 0.000 2.817 97 T HA 0.393 4.743 4.350 0.000 0.000 0.293 97 T C -0.432 174.349 174.700 0.136 0.000 0.964 97 T CA -0.426 61.722 62.100 0.080 0.000 1.085 97 T CB 0.963 69.860 68.868 0.049 0.000 0.921 97 T HN 0.542 nan 8.240 nan 0.000 0.502 98 H N 0.790 119.867 119.070 0.011 0.000 3.012 98 H HA 0.465 5.021 4.556 0.000 0.000 0.367 98 H C 0.262 175.611 175.328 0.036 0.000 1.211 98 H CA -0.466 55.596 56.048 0.024 0.000 1.139 98 H CB 1.885 31.660 29.762 0.021 0.000 1.838 98 H HN 1.025 nan 8.280 nan 0.000 0.550 99 G N 0.507 109.379 108.800 0.119 0.000 2.544 99 G HA2 0.126 4.086 3.960 0.000 0.000 0.242 99 G HA3 0.126 4.086 3.960 0.000 0.000 0.242 99 G C 1.108 176.212 174.900 0.339 0.000 1.247 99 G CA 0.305 45.514 45.100 0.181 0.000 0.840 99 G HN 0.671 nan 8.290 nan 0.000 0.578 100 T N -1.114 113.608 114.554 0.280 0.000 3.023 100 T HA -0.066 4.284 4.350 0.000 0.000 0.266 100 T C 1.486 176.413 174.700 0.377 0.000 1.093 100 T CA 1.373 63.710 62.100 0.396 0.000 1.129 100 T CB -0.043 69.090 68.868 0.442 0.000 0.899 100 T HN 0.336 nan 8.240 nan 0.000 0.491 101 D N 2.471 123.016 120.400 0.241 0.000 2.104 101 D HA -0.068 4.572 4.640 0.000 0.000 0.194 101 D C 2.130 178.533 176.300 0.173 0.000 0.994 101 D CA 2.129 56.225 54.000 0.160 0.000 0.830 101 D CB -0.362 40.502 40.800 0.108 0.000 0.959 101 D HN 0.709 nan 8.370 nan 0.000 0.452 102 T N -2.186 112.503 114.554 0.224 0.000 3.132 102 T HA 0.213 4.563 4.350 0.000 0.000 0.274 102 T C 1.716 176.541 174.700 0.208 0.000 1.011 102 T CA -0.321 61.906 62.100 0.212 0.000 0.899 102 T CB -0.256 68.727 68.868 0.191 0.000 1.089 102 T HN 0.042 nan 8.240 nan 0.000 0.543 103 L N 2.119 123.457 121.223 0.192 0.000 2.051 103 L HA -0.219 4.121 4.340 0.000 0.000 0.214 103 L C 2.763 179.600 176.870 -0.054 0.000 1.076 103 L CA 2.460 57.220 54.840 -0.134 0.000 0.758 103 L CB -0.305 41.738 42.059 -0.027 0.000 0.890 103 L HN 0.568 nan 8.230 nan 0.000 0.433 104 E N -0.963 119.337 120.200 0.167 0.000 2.338 104 E HA -0.245 4.105 4.350 0.000 0.000 0.197 104 E C 1.586 178.284 176.600 0.164 0.000 1.007 104 E CA 1.299 57.807 56.400 0.181 0.000 0.849 104 E CB -0.193 29.654 29.700 0.244 0.000 0.774 104 E HN 0.683 nan 8.360 nan 0.000 0.506 105 E N 0.590 120.877 120.200 0.145 0.000 2.075 105 E HA -0.036 4.314 4.350 0.000 0.000 0.190 105 E C 2.020 178.723 176.600 0.172 0.000 0.969 105 E CA 1.311 57.814 56.400 0.172 0.000 0.815 105 E CB 0.083 29.861 29.700 0.131 0.000 0.776 105 E HN 0.193 nan 8.360 nan 0.000 0.457 106 T N 1.308 115.915 114.554 0.088 0.000 2.746 106 T HA -0.172 4.178 4.350 0.000 0.000 0.267 106 T C 2.034 176.823 174.700 0.148 0.000 1.039 106 T CA 1.288 63.453 62.100 0.109 0.000 1.142 106 T CB -0.254 68.599 68.868 -0.025 0.000 0.866 106 T HN 0.221 nan 8.240 nan 0.000 0.444 107 A N 0.581 123.436 122.820 0.058 0.000 1.908 107 A HA -0.129 4.191 4.320 0.000 0.000 0.218 107 A C 2.139 179.852 177.584 0.214 0.000 1.181 107 A CA 1.513 53.602 52.037 0.088 0.000 0.627 107 A CB -0.931 18.085 19.000 0.027 0.000 0.818 107 A HN 0.546 nan 8.150 nan 0.000 0.445 108 Y N -0.913 119.445 120.300 0.098 0.000 2.263 108 Y HA -0.093 4.457 4.550 0.000 0.000 0.292 108 Y C 1.893 177.869 175.900 0.127 0.000 1.130 108 Y CA 0.704 58.871 58.100 0.112 0.000 1.179 108 Y CB -0.805 37.728 38.460 0.123 0.000 0.998 108 Y HN 0.361 nan 8.280 nan 0.000 0.532 109 F N 0.327 120.281 119.950 0.006 0.000 2.046 109 F HA -0.250 4.277 4.527 0.000 0.000 0.297 109 F C 1.990 177.761 175.800 -0.049 0.000 1.123 109 F CA 1.965 59.905 58.000 -0.100 0.000 1.199 109 F CB -0.778 38.199 39.000 -0.039 0.000 0.972 109 F HN -0.009 nan 8.300 nan 0.000 0.474 110 L N 0.154 121.352 121.223 -0.042 0.000 2.083 110 L HA -0.245 4.095 4.340 0.000 0.000 0.209 110 L C 2.201 179.027 176.870 -0.073 0.000 1.083 110 L CA 1.584 56.352 54.840 -0.120 0.000 0.752 110 L CB -1.040 41.043 42.059 0.041 0.000 0.899 110 L HN 0.229 nan 8.230 nan 0.000 0.433 111 N N 0.283 119.001 118.700 0.031 0.000 2.205 111 N HA -0.167 4.573 4.740 0.000 0.000 0.186 111 N C 1.741 177.309 175.510 0.097 0.000 1.015 111 N CA 1.235 54.351 53.050 0.111 0.000 0.862 111 N CB -0.034 38.600 38.487 0.245 0.000 0.986 111 N HN 0.264 nan 8.380 nan 0.000 0.429 112 L N -0.938 120.250 121.223 -0.058 0.000 2.249 112 L HA 0.055 4.395 4.340 0.000 0.000 0.207 112 L C 1.523 178.374 176.870 -0.032 0.000 1.090 112 L CA 0.509 55.320 54.840 -0.048 0.000 0.802 112 L CB 0.120 41.976 42.059 -0.338 0.000 0.947 112 L HN 0.149 nan 8.230 nan 0.000 0.453 113 V N -5.557 114.230 119.914 -0.212 0.000 3.502 113 V HA 0.216 4.336 4.120 0.000 0.000 0.288 113 V C 0.481 176.499 176.094 -0.127 0.000 1.461 113 V CA -0.370 61.812 62.300 -0.196 0.000 1.029 113 V CB 0.261 31.806 31.823 -0.463 0.000 0.843 113 V HN 0.118 nan 8.190 nan 0.000 0.438 114 Q N 2.021 121.763 119.800 -0.097 0.000 2.377 114 Q HA 0.410 4.750 4.340 0.000 0.000 0.249 114 Q C -0.573 175.426 176.000 -0.003 0.000 1.005 114 Q CA 0.194 55.972 55.803 -0.042 0.000 0.912 114 Q CB 1.598 30.320 28.738 -0.026 0.000 1.223 114 Q HN 0.525 nan 8.270 nan 0.000 0.459 115 K N 1.944 122.341 120.400 -0.005 0.000 2.518 115 K HA 0.200 4.520 4.320 0.000 0.000 0.244 115 K C -0.131 176.468 176.600 -0.002 0.000 1.232 115 K CA 0.004 56.289 56.287 -0.002 0.000 1.189 115 K CB 0.480 32.973 32.500 -0.011 0.000 1.737 115 K HN 0.367 nan 8.250 nan 0.000 0.333 116 T N -0.103 114.456 114.554 0.008 0.000 2.883 116 T HA 0.157 4.507 4.350 0.000 0.000 0.301 116 T C -0.717 173.994 174.700 0.019 0.000 1.158 116 T CA -0.757 61.348 62.100 0.008 0.000 1.007 116 T CB 1.264 70.138 68.868 0.010 0.000 1.186 116 T HN 0.454 nan 8.240 nan 0.000 0.499 117 D N 1.101 121.508 120.400 0.010 0.000 2.479 117 D HA 0.185 4.825 4.640 0.000 0.000 0.218 117 D C 0.097 176.404 176.300 0.011 0.000 1.177 117 D CA -0.314 53.696 54.000 0.017 0.000 0.830 117 D CB 0.038 40.839 40.800 0.001 0.000 1.014 117 D HN 0.391 nan 8.370 nan 0.000 0.503 118 K N 1.539 121.945 120.400 0.010 0.000 2.485 118 K HA 0.154 4.474 4.320 0.000 0.000 0.277 118 K C -2.369 174.244 176.600 0.022 0.000 0.990 118 K CA -1.182 55.112 56.287 0.011 0.000 0.994 118 K CB 0.090 32.596 32.500 0.009 0.000 0.906 118 K HN 0.069 nan 8.250 nan 0.000 0.488 119 P HA 0.038 nan 4.420 nan 0.000 0.266 119 P C -0.682 176.640 177.300 0.035 0.000 1.215 119 P CA 0.414 63.536 63.100 0.038 0.000 0.763 119 P CB 0.248 31.973 31.700 0.042 0.000 0.806 120 I N 3.883 124.478 120.570 0.041 0.000 2.355 120 I HA 0.256 4.426 4.170 0.000 0.000 0.288 120 I C -0.345 175.794 176.117 0.036 0.000 0.999 120 I CA -0.740 60.582 61.300 0.037 0.000 1.163 120 I CB 1.610 39.633 38.000 0.039 0.000 1.316 120 I HN -0.014 nan 8.210 nan 0.000 0.454 121 V N 7.425 127.355 119.914 0.027 0.000 2.378 121 V HA 0.363 4.483 4.120 0.000 0.000 0.288 121 V C -0.044 176.051 176.094 0.002 0.000 1.016 121 V CA -0.705 61.603 62.300 0.015 0.000 0.840 121 V CB 1.916 33.746 31.823 0.013 0.000 0.994 121 V HN 0.373 nan 8.190 nan 0.000 0.431 122 V N 5.648 125.550 119.914 -0.021 0.000 2.439 122 V HA 0.641 4.761 4.120 0.000 0.000 0.282 122 V C -0.125 175.920 176.094 -0.081 0.000 1.039 122 V CA -0.552 61.721 62.300 -0.045 0.000 0.913 122 V CB 1.714 33.484 31.823 -0.089 0.000 0.983 122 V HN 0.589 nan 8.190 nan 0.000 0.460 123 V N 3.907 123.789 119.914 -0.053 0.000 2.808 123 V HA 0.975 5.095 4.120 0.000 0.000 0.308 123 V C 0.149 176.223 176.094 -0.034 0.000 1.099 123 V CA 0.516 62.775 62.300 -0.068 0.000 0.920 123 V CB 1.918 33.722 31.823 -0.031 0.000 1.014 123 V HN 1.016 nan 8.190 nan 0.000 0.425 124 G N 3.618 112.379 108.800 -0.064 0.000 3.262 124 G HA2 0.859 4.819 3.960 0.000 0.000 0.229 124 G HA3 0.859 4.819 3.960 0.000 0.000 0.229 124 G C -0.647 174.261 174.900 0.014 0.000 1.280 124 G CA -0.064 45.040 45.100 0.007 0.000 0.951 124 G HN 1.581 nan 8.290 nan 0.000 0.589 125 S N -1.599 114.129 115.700 0.046 0.000 2.537 125 S HA 0.432 4.902 4.470 0.000 0.000 0.270 125 S C 0.332 174.966 174.600 0.057 0.000 1.142 125 S CA -0.641 57.581 58.200 0.037 0.000 0.870 125 S CB 1.954 65.150 63.200 -0.005 0.000 1.112 125 S HN 0.266 nan 8.310 nan 0.000 0.466 126 M N 0.889 120.524 119.600 0.057 0.000 2.541 126 M HA 0.252 4.732 4.480 0.000 0.000 0.252 126 M C 0.434 176.724 176.300 -0.018 0.000 1.125 126 M CA 0.754 56.090 55.300 0.059 0.000 1.091 126 M CB -0.949 31.696 32.600 0.074 0.000 1.420 126 M HN 0.657 nan 8.290 nan 0.000 0.486 127 R N 0.608 121.055 120.500 -0.088 0.000 2.686 127 R HA 0.423 4.763 4.340 0.000 0.000 0.286 127 R C -2.418 173.697 176.300 -0.308 0.000 0.969 127 R CA -1.754 54.229 56.100 -0.196 0.000 0.898 127 R CB 1.464 31.701 30.300 -0.104 0.000 1.183 127 R HN -0.068 nan 8.270 nan 0.000 0.456 128 P HA -0.062 nan 4.420 nan 0.000 0.268 128 P C 0.282 177.466 177.300 -0.193 0.000 1.208 128 P CA 0.140 62.984 63.100 -0.428 0.000 0.777 128 P CB 0.674 32.063 31.700 -0.518 0.000 0.875 129 G N 0.789 109.517 108.800 -0.120 0.000 2.679 129 G HA2 -0.133 3.827 3.960 0.000 0.000 0.212 129 G HA3 -0.133 3.827 3.960 0.000 0.000 0.212 129 G C 1.138 176.009 174.900 -0.048 0.000 1.137 129 G CA 0.822 45.882 45.100 -0.066 0.000 0.787 129 G HN 0.628 nan 8.290 nan 0.000 0.534 130 T N -1.896 112.628 114.554 -0.050 0.000 3.057 130 T HA 0.535 4.885 4.350 0.000 0.000 0.254 130 T C 1.318 176.004 174.700 -0.024 0.000 1.094 130 T CA 0.392 62.477 62.100 -0.025 0.000 1.088 130 T CB 0.305 69.169 68.868 -0.006 0.000 0.934 130 T HN 0.304 nan 8.240 nan 0.000 0.497 131 A N 3.167 125.962 122.820 -0.042 0.000 2.386 131 A HA 0.636 4.956 4.320 0.000 0.000 0.248 131 A C 0.680 178.249 177.584 -0.025 0.000 1.082 131 A CA -0.878 51.141 52.037 -0.030 0.000 0.789 131 A CB -0.156 18.815 19.000 -0.047 0.000 1.025 131 A HN 0.701 nan 8.150 nan 0.000 0.490 132 M N 0.713 120.304 119.600 -0.014 0.000 2.239 132 M HA 0.396 4.876 4.480 0.000 0.000 0.348 132 M C 0.162 176.453 176.300 -0.016 0.000 1.239 132 M CA 0.933 56.224 55.300 -0.014 0.000 1.114 132 M CB 0.067 32.663 32.600 -0.008 0.000 1.641 132 M HN 0.847 nan 8.290 nan 0.000 0.453 133 S N 0.588 116.277 115.700 -0.018 0.000 3.698 133 S HA -0.110 4.360 4.470 0.000 0.000 0.338 133 S C 0.316 174.903 174.600 -0.023 0.000 1.089 133 S CA 0.512 58.702 58.200 -0.018 0.000 0.991 133 S CB -2.154 61.038 63.200 -0.014 0.000 0.909 133 S HN 1.216 nan 8.310 nan 0.000 0.485 134 A N 1.586 124.388 122.820 -0.030 0.000 2.546 134 A HA 0.337 4.657 4.320 0.000 0.000 0.243 134 A C 1.218 178.786 177.584 -0.028 0.000 1.063 134 A CA 0.418 52.432 52.037 -0.039 0.000 0.757 134 A CB 0.229 19.201 19.000 -0.047 0.000 0.991 134 A HN 0.557 nan 8.150 nan 0.000 0.503 135 D N 2.405 122.791 120.400 -0.024 0.000 2.340 135 D HA 0.008 4.648 4.640 0.000 0.000 0.220 135 D C 1.263 177.561 176.300 -0.003 0.000 1.039 135 D CA 0.899 54.894 54.000 -0.008 0.000 0.866 135 D CB -0.387 40.415 40.800 0.004 0.000 0.913 135 D HN 0.535 nan 8.370 nan 0.000 0.523 136 G N 0.772 109.565 108.800 -0.011 0.000 2.430 136 G HA2 -0.131 3.829 3.960 0.000 0.000 0.216 136 G HA3 -0.131 3.829 3.960 0.000 0.000 0.216 136 G C 1.451 176.359 174.900 0.014 0.000 1.146 136 G CA 0.555 45.653 45.100 -0.002 0.000 0.793 136 G HN 0.108 nan 8.290 nan 0.000 0.537 137 M N 0.136 119.741 119.600 0.008 0.000 2.086 137 M HA 0.128 4.608 4.480 0.000 0.000 0.261 137 M C 2.249 178.577 176.300 0.047 0.000 1.067 137 M CA 0.847 56.159 55.300 0.021 0.000 1.116 137 M CB -0.982 31.616 32.600 -0.003 0.000 1.348 137 M HN 0.179 nan 8.290 nan 0.000 0.407 138 L N 0.381 121.618 121.223 0.023 0.000 2.141 138 L HA -0.126 4.214 4.340 0.000 0.000 0.209 138 L C 1.960 178.887 176.870 0.095 0.000 1.094 138 L CA 1.705 56.572 54.840 0.045 0.000 0.763 138 L CB -0.790 41.272 42.059 0.005 0.000 0.908 138 L HN 0.285 nan 8.230 nan 0.000 0.437 139 N N -0.642 118.092 118.700 0.058 0.000 2.120 139 N HA -0.185 4.555 4.740 0.000 0.000 0.188 139 N C 1.893 177.436 175.510 0.055 0.000 1.024 139 N CA 1.314 54.392 53.050 0.046 0.000 0.852 139 N CB -0.391 38.108 38.487 0.020 0.000 1.003 139 N HN 0.331 nan 8.380 nan 0.000 0.424 140 L N -0.360 120.902 121.223 0.065 0.000 1.994 140 L HA -0.224 4.116 4.340 0.000 0.000 0.208 140 L C 2.131 179.054 176.870 0.089 0.000 1.071 140 L CA 1.497 56.375 54.840 0.063 0.000 0.745 140 L CB -0.538 41.559 42.059 0.063 0.000 0.892 140 L HN 0.177 nan 8.230 nan 0.000 0.431 141 Y N 1.425 121.725 120.300 0.000 0.000 2.069 141 Y HA -0.370 4.180 4.550 0.000 0.000 0.278 141 Y C 2.470 178.372 175.900 0.003 0.000 1.175 141 Y CA 2.423 60.525 58.100 0.003 0.000 1.134 141 Y CB -0.280 38.182 38.460 0.004 0.000 0.965 141 Y HN 0.334 nan 8.280 nan 0.000 0.498 142 N N 0.095 118.886 118.700 0.152 0.000 2.223 142 N HA -0.142 4.598 4.740 0.000 0.000 0.185 142 N C 1.896 177.393 175.510 -0.021 0.000 1.016 142 N CA 1.255 54.336 53.050 0.051 0.000 0.863 142 N CB -0.721 37.815 38.487 0.082 0.000 0.983 142 N HN 0.538 nan 8.380 nan 0.000 0.429 143 A N 0.481 123.294 122.820 -0.012 0.000 1.873 143 A HA -0.063 4.257 4.320 0.000 0.000 0.215 143 A C 2.446 180.006 177.584 -0.040 0.000 1.186 143 A CA 1.234 53.260 52.037 -0.020 0.000 0.616 143 A CB -0.741 18.254 19.000 -0.008 0.000 0.823 143 A HN 0.099 nan 8.150 nan 0.000 0.442 144 V N -0.139 119.733 119.914 -0.071 0.000 2.427 144 V HA -0.212 3.908 4.120 0.000 0.000 0.248 144 V C 3.037 179.052 176.094 -0.131 0.000 1.051 144 V CA 1.771 64.014 62.300 -0.096 0.000 1.048 144 V CB -1.138 30.614 31.823 -0.118 0.000 0.666 144 V HN 0.612 nan 8.190 nan 0.000 0.456 145 A N -0.286 122.413 122.820 -0.200 0.000 1.902 145 A HA -0.166 4.154 4.320 0.000 0.000 0.217 145 A C 2.380 179.919 177.584 -0.075 0.000 1.181 145 A CA 2.126 54.055 52.037 -0.179 0.000 0.623 145 A CB -0.622 18.244 19.000 -0.223 0.000 0.818 145 A HN 0.343 nan 8.150 nan 0.000 0.443 146 V N -0.508 119.380 119.914 -0.042 0.000 2.453 146 V HA -0.155 3.965 4.120 0.000 0.000 0.247 146 V C 2.963 179.080 176.094 0.038 0.000 1.048 146 V CA 1.744 64.054 62.300 0.017 0.000 1.049 146 V CB -0.876 30.958 31.823 0.018 0.000 0.672 146 V HN 0.608 nan 8.190 nan 0.000 0.457 147 A N -0.893 121.931 122.820 0.008 0.000 1.968 147 A HA -0.131 4.189 4.320 0.000 0.000 0.217 147 A C 2.420 180.005 177.584 0.002 0.000 1.169 147 A CA 1.690 53.734 52.037 0.012 0.000 0.638 147 A CB -0.499 18.502 19.000 0.001 0.000 0.812 147 A HN 0.465 nan 8.150 nan 0.000 0.446 148 S N 0.286 115.975 115.700 -0.019 0.000 2.442 148 S HA -0.068 4.402 4.470 0.000 0.000 0.236 148 S C 0.928 175.521 174.600 -0.013 0.000 1.007 148 S CA 0.282 58.467 58.200 -0.025 0.000 0.965 148 S CB -0.332 62.837 63.200 -0.051 0.000 0.773 148 S HN 0.626 nan 8.310 nan 0.000 0.504 149 N N 1.482 120.186 118.700 0.006 0.000 2.422 149 N HA 0.099 4.839 4.740 0.000 0.000 0.266 149 N C 0.776 176.295 175.510 0.015 0.000 1.007 149 N CA -0.208 52.852 53.050 0.016 0.000 0.941 149 N CB 0.937 39.454 38.487 0.051 0.000 1.115 149 N HN -0.063 nan 8.380 nan 0.000 0.492 150 K N 2.907 123.302 120.400 -0.008 0.000 2.211 150 K HA -0.151 4.169 4.320 0.000 0.000 0.204 150 K C 0.290 176.859 176.600 -0.053 0.000 1.047 150 K CA 1.373 57.644 56.287 -0.027 0.000 0.935 150 K CB 0.095 32.575 32.500 -0.033 0.000 0.728 150 K HN 0.598 nan 8.250 nan 0.000 0.452 151 D N -0.528 119.843 120.400 -0.048 0.000 2.263 151 D HA -0.066 4.574 4.640 0.000 0.000 0.208 151 D C 1.484 177.658 176.300 -0.210 0.000 0.971 151 D CA 0.906 54.826 54.000 -0.133 0.000 0.867 151 D CB 0.193 40.962 40.800 -0.052 0.000 0.929 151 D HN 0.083 nan 8.370 nan 0.000 0.492 152 S N -0.165 115.526 115.700 -0.014 0.000 2.461 152 S HA 0.031 4.501 4.470 0.000 0.000 0.228 152 S C 0.724 175.298 174.600 -0.044 0.000 1.005 152 S CA 0.194 58.426 58.200 0.054 0.000 0.942 152 S CB 0.090 63.390 63.200 0.165 0.000 0.776 152 S HN 0.225 nan 8.310 nan 0.000 0.514 153 R N 0.695 121.156 120.500 -0.065 0.000 2.590 153 R HA 0.343 4.683 4.340 0.000 0.000 0.274 153 R C 1.310 177.567 176.300 -0.073 0.000 1.061 153 R CA 0.653 56.724 56.100 -0.050 0.000 1.081 153 R CB -0.031 30.242 30.300 -0.045 0.000 0.984 153 R HN 0.307 nan 8.270 nan 0.000 0.448 154 G N 1.740 110.529 108.800 -0.018 0.000 2.148 154 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 154 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 154 G C 0.666 175.612 174.900 0.076 0.000 0.981 154 G CA 0.075 45.185 45.100 0.017 0.000 0.670 154 G HN 0.513 nan 8.290 nan 0.000 0.528 155 K N 0.370 120.775 120.400 0.009 0.000 2.367 155 K HA 0.423 4.743 4.320 0.000 0.000 0.194 155 K C 1.514 178.014 176.600 -0.167 0.000 1.027 155 K CA 0.935 57.191 56.287 -0.052 0.000 1.075 155 K CB 0.387 32.830 32.500 -0.095 0.000 0.845 155 K HN 1.672 nan 8.250 nan 0.000 0.529 156 G N 0.868 109.616 108.800 -0.086 0.000 2.728 156 G HA2 -0.246 3.714 3.960 0.000 0.000 0.294 156 G HA3 -0.246 3.714 3.960 0.000 0.000 0.294 156 G C -0.486 174.406 174.900 -0.014 0.000 1.342 156 G CA -0.566 44.440 45.100 -0.158 0.000 0.866 156 G HN -0.065 nan 8.290 nan 0.000 0.534 157 V N 0.554 120.477 119.914 0.016 0.000 2.715 157 V HA 0.501 4.621 4.120 0.000 0.000 0.299 157 V C 0.553 176.671 176.094 0.041 0.000 1.054 157 V CA -0.130 62.196 62.300 0.043 0.000 1.077 157 V CB 1.168 33.028 31.823 0.062 0.000 0.972 157 V HN 0.715 nan 8.190 nan 0.000 0.484 158 L N 4.718 125.967 121.223 0.044 0.000 2.354 158 L HA 0.698 5.038 4.340 0.000 0.000 0.269 158 L C -0.356 176.514 176.870 -0.000 0.000 1.005 158 L CA -0.304 54.564 54.840 0.045 0.000 0.819 158 L CB 1.951 44.062 42.059 0.086 0.000 1.311 158 L HN 0.527 nan 8.230 nan 0.000 0.423 159 V N 1.023 120.920 119.914 -0.028 0.000 2.531 159 V HA 0.771 4.891 4.120 0.000 0.000 0.301 159 V C -0.382 175.662 176.094 -0.084 0.000 1.034 159 V CA -0.143 62.105 62.300 -0.088 0.000 0.865 159 V CB 1.913 33.630 31.823 -0.176 0.000 0.995 159 V HN 0.909 nan 8.190 nan 0.000 0.424 160 T N 4.798 119.303 114.554 -0.081 0.000 3.042 160 T HA 0.727 5.077 4.350 0.000 0.000 0.356 160 T C -0.509 174.160 174.700 -0.052 0.000 1.233 160 T CA -0.441 61.625 62.100 -0.056 0.000 1.038 160 T CB 0.087 68.935 68.868 -0.035 0.000 1.089 160 T HN 0.728 nan 8.240 nan 0.000 0.531 161 M N 2.681 122.253 119.600 -0.048 0.000 2.550 161 M HA 0.503 4.983 4.480 0.000 0.000 0.292 161 M C 0.166 176.477 176.300 0.018 0.000 1.221 161 M CA -0.772 54.519 55.300 -0.016 0.000 0.873 161 M CB 2.098 34.678 32.600 -0.034 0.000 1.727 161 M HN 0.543 nan 8.290 nan 0.000 0.459 162 N N 1.637 120.355 118.700 0.030 0.000 2.776 162 N HA -0.177 4.563 4.740 0.000 0.000 0.249 162 N C -0.814 174.707 175.510 0.018 0.000 1.111 162 N CA 1.428 54.497 53.050 0.031 0.000 0.711 162 N CB -1.014 37.502 38.487 0.048 0.000 1.065 162 N HN 0.928 nan 8.380 nan 0.000 0.556 163 D N -2.314 118.097 120.400 0.017 0.000 3.077 163 D HA -0.218 4.422 4.640 0.000 0.000 0.217 163 D C -0.430 175.873 176.300 0.005 0.000 1.162 163 D CA 1.618 55.629 54.000 0.018 0.000 0.943 163 D CB -1.156 39.653 40.800 0.015 0.000 1.122 163 D HN 0.781 nan 8.370 nan 0.000 0.413 164 E N -0.272 119.926 120.200 -0.005 0.000 2.212 164 E HA 0.638 4.988 4.350 0.000 0.000 0.270 164 E C 0.311 176.879 176.600 -0.053 0.000 0.956 164 E CA -0.803 55.585 56.400 -0.020 0.000 0.825 164 E CB 1.782 31.481 29.700 -0.002 0.000 1.167 164 E HN 0.070 nan 8.360 nan 0.000 0.400 165 I N 2.829 123.339 120.570 -0.100 0.000 2.337 165 I HA 0.121 4.291 4.170 0.000 0.000 0.285 165 I C -0.141 175.938 176.117 -0.063 0.000 1.041 165 I CA -0.495 60.719 61.300 -0.144 0.000 1.199 165 I CB 0.694 38.459 38.000 -0.392 0.000 1.370 165 I HN 0.182 nan 8.210 nan 0.000 0.470 166 Q N 3.553 123.343 119.800 -0.017 0.000 2.245 166 Q HA 0.310 4.650 4.340 0.000 0.000 0.256 166 Q C -0.159 175.869 176.000 0.046 0.000 0.942 166 Q CA -0.425 55.395 55.803 0.029 0.000 0.896 166 Q CB 2.407 31.166 28.738 0.036 0.000 1.272 166 Q HN 0.577 nan 8.270 nan 0.000 0.442 167 S N 0.644 116.389 115.700 0.075 0.000 2.516 167 S HA 0.155 4.625 4.470 0.000 0.000 0.282 167 S C 1.353 175.987 174.600 0.056 0.000 1.286 167 S CA 0.200 58.443 58.200 0.070 0.000 1.066 167 S CB 0.368 63.618 63.200 0.083 0.000 0.884 167 S HN 0.749 nan 8.310 nan 0.000 0.491 168 G N 4.843 113.673 108.800 0.051 0.000 2.462 168 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 168 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 168 G C 1.434 176.384 174.900 0.082 0.000 1.121 168 G CA 0.811 45.951 45.100 0.067 0.000 0.758 168 G HN 0.794 nan 8.290 nan 0.000 0.559 169 R N 1.234 121.770 120.500 0.060 0.000 2.082 169 R HA -0.136 4.204 4.340 0.000 0.000 0.234 169 R C 1.386 177.536 176.300 -0.249 0.000 1.136 169 R CA 2.164 58.202 56.100 -0.104 0.000 0.935 169 R CB -0.246 30.052 30.300 -0.003 0.000 0.842 169 R HN 0.473 nan 8.270 nan 0.000 0.430 170 D N -0.793 119.583 120.400 -0.040 0.000 2.503 170 D HA 0.063 4.703 4.640 0.000 0.000 0.218 170 D C 0.021 176.358 176.300 0.062 0.000 1.183 170 D CA -0.424 53.585 54.000 0.014 0.000 0.827 170 D CB 0.326 41.222 40.800 0.160 0.000 1.034 170 D HN 0.025 nan 8.370 nan 0.000 0.510 171 V N 0.530 120.492 119.914 0.081 0.000 2.655 171 V HA 0.383 4.503 4.120 0.000 0.000 0.300 171 V C -0.206 175.999 176.094 0.185 0.000 1.044 171 V CA 0.300 62.684 62.300 0.139 0.000 1.095 171 V CB 1.170 33.086 31.823 0.154 0.000 0.952 171 V HN 0.318 nan 8.190 nan 0.000 0.485 172 S N 5.160 120.964 115.700 0.173 0.000 2.541 172 S HA 0.429 4.899 4.470 0.000 0.000 0.280 172 S C -0.583 173.940 174.600 -0.129 0.000 1.112 172 S CA -0.904 57.351 58.200 0.090 0.000 0.925 172 S CB 1.391 64.603 63.200 0.020 0.000 1.067 172 S HN 0.899 nan 8.310 nan 0.000 0.479 173 K N 2.722 122.896 120.400 -0.376 0.000 2.307 173 K HA 0.243 4.563 4.320 0.000 0.000 0.285 173 K C 0.232 176.613 176.600 -0.364 0.000 1.073 173 K CA 0.113 55.921 56.287 -0.797 0.000 0.996 173 K CB -0.110 31.970 32.500 -0.700 0.000 0.994 173 K HN 0.511 nan 8.250 nan 0.000 0.452 174 S N 3.831 119.344 115.700 -0.312 0.000 2.505 174 S HA 0.250 4.720 4.470 0.000 0.000 0.216 174 S C 0.120 174.639 174.600 -0.134 0.000 1.018 174 S CA -0.178 57.923 58.200 -0.165 0.000 0.911 174 S CB 0.325 63.454 63.200 -0.119 0.000 0.818 174 S HN 0.536 nan 8.310 nan 0.000 0.497 175 I N 2.115 122.590 120.570 -0.158 0.000 2.512 175 I HA 0.322 4.492 4.170 0.000 0.000 0.287 175 I C -0.912 175.143 176.117 -0.102 0.000 1.069 175 I CA -0.640 60.598 61.300 -0.103 0.000 1.056 175 I CB 1.789 39.743 38.000 -0.076 0.000 1.229 175 I HN -0.035 nan 8.210 nan 0.000 0.429 176 N N 5.566 124.223 118.700 -0.072 0.000 2.467 176 N HA 0.516 5.256 4.740 0.000 0.000 0.262 176 N C 1.150 176.645 175.510 -0.024 0.000 1.234 176 N CA 0.087 53.107 53.050 -0.050 0.000 0.952 176 N CB 1.484 39.947 38.487 -0.040 0.000 1.158 176 N HN 0.723 nan 8.380 nan 0.000 0.463 177 I N -1.715 118.856 120.570 0.000 0.000 4.327 177 I HA -0.422 3.748 4.170 0.000 0.000 0.074 177 I C 0.239 176.368 176.117 0.020 0.000 0.569 177 I CA 1.496 62.808 61.300 0.020 0.000 1.123 177 I CB -0.869 37.138 38.000 0.012 0.000 1.000 177 I HN 0.468 nan 8.210 nan 0.000 0.171 178 K N 1.508 121.911 120.400 0.005 0.000 2.258 178 K HA 0.205 4.525 4.320 0.000 0.000 0.264 178 K C 1.415 178.028 176.600 0.022 0.000 1.007 178 K CA 0.656 56.947 56.287 0.007 0.000 0.941 178 K CB 0.665 33.163 32.500 -0.004 0.000 0.966 178 K HN 0.430 nan 8.250 nan 0.000 0.480 179 T N -1.569 113.001 114.554 0.026 0.000 2.929 179 T HA -0.158 4.192 4.350 0.000 0.000 0.271 179 T C 1.010 175.749 174.700 0.064 0.000 1.085 179 T CA 1.115 63.242 62.100 0.044 0.000 1.125 179 T CB -0.106 68.779 68.868 0.028 0.000 0.874 179 T HN 0.742 nan 8.240 nan 0.000 0.494 180 E N 1.223 121.447 120.200 0.041 0.000 2.304 180 E HA 0.451 4.801 4.350 0.000 0.000 0.212 180 E C 1.541 178.161 176.600 0.034 0.000 1.185 180 E CA 0.120 56.547 56.400 0.046 0.000 1.326 180 E CB 0.015 29.725 29.700 0.017 0.000 1.283 180 E HN 0.533 nan 8.360 nan 0.000 0.440 181 A N 0.884 123.727 122.820 0.038 0.000 1.933 181 A HA -0.059 4.261 4.320 0.000 0.000 0.218 181 A C 0.588 178.021 177.584 -0.251 0.000 1.175 181 A CA 0.650 52.617 52.037 -0.116 0.000 0.628 181 A CB -0.410 18.493 19.000 -0.162 0.000 0.814 181 A HN 0.322 nan 8.150 nan 0.000 0.444 182 F N 0.910 120.861 119.950 0.001 0.000 2.411 182 F HA 0.412 4.939 4.527 0.000 0.000 0.355 182 F C 0.600 176.395 175.800 -0.009 0.000 1.117 182 F CA -0.058 57.942 58.000 -0.000 0.000 1.139 182 F CB 1.072 40.075 39.000 0.005 0.000 1.120 182 F HN -0.033 nan 8.300 nan 0.000 0.493 183 K N 1.526 121.973 120.400 0.079 0.000 2.444 183 K HA 0.648 4.968 4.320 0.000 0.000 0.252 183 K C -0.946 175.675 176.600 0.034 0.000 0.993 183 K CA -0.956 55.353 56.287 0.037 0.000 0.847 183 K CB 2.370 34.855 32.500 -0.025 0.000 1.340 183 K HN 0.482 nan 8.250 nan 0.000 0.446 184 S N -0.522 115.180 115.700 0.005 0.000 2.548 184 S HA 0.488 4.958 4.470 0.000 0.000 0.286 184 S C 0.602 175.117 174.600 -0.143 0.000 1.098 184 S CA -0.130 58.055 58.200 -0.025 0.000 0.930 184 S CB 1.678 64.910 63.200 0.053 0.000 1.070 184 S HN 0.625 nan 8.310 nan 0.000 0.480 185 A N 2.628 125.257 122.820 -0.318 0.000 2.024 185 A HA -0.001 4.319 4.320 0.000 0.000 0.220 185 A C 1.033 178.173 177.584 -0.741 0.000 1.164 185 A CA 1.155 52.808 52.037 -0.639 0.000 0.643 185 A CB -0.665 17.746 19.000 -0.981 0.000 0.806 185 A HN 0.929 nan 8.150 nan 0.000 0.451 186 W N -1.060 120.259 121.300 0.033 0.000 3.132 186 W HA 0.460 5.120 4.660 0.000 0.000 0.364 186 W C 1.053 177.595 176.519 0.038 0.000 1.129 186 W CA 0.396 57.764 57.345 0.037 0.000 1.815 186 W CB 0.101 29.585 29.460 0.041 0.000 1.099 186 W HN 0.612 nan 8.180 nan 0.000 0.605 187 G N 1.430 110.292 108.800 0.103 0.000 2.699 187 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 187 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 187 G C -2.744 172.214 174.900 0.096 0.000 1.301 187 G CA -1.491 43.656 45.100 0.079 0.000 0.816 187 G HN -0.201 nan 8.290 nan 0.000 0.595 188 P HA 0.375 nan 4.420 nan 0.000 0.272 188 P C 1.244 178.610 177.300 0.111 0.000 1.230 188 P CA -0.526 62.614 63.100 0.068 0.000 0.788 188 P CB 0.603 32.321 31.700 0.029 0.000 0.949 189 L N -0.180 121.109 121.223 0.109 0.000 2.209 189 L HA 0.220 4.560 4.340 0.000 0.000 0.207 189 L C 1.471 178.439 176.870 0.163 0.000 1.094 189 L CA 1.306 56.260 54.840 0.189 0.000 0.790 189 L CB -0.527 41.690 42.059 0.263 0.000 0.932 189 L HN 0.634 nan 8.230 nan 0.000 0.447 190 G N -1.481 107.312 108.800 -0.013 0.000 2.500 190 G HA2 0.516 4.476 3.960 0.000 0.000 0.299 190 G HA3 0.516 4.476 3.960 0.000 0.000 0.299 190 G C -1.467 173.419 174.900 -0.023 0.000 1.242 190 G CA -0.631 44.477 45.100 0.014 0.000 0.859 190 G HN -0.179 nan 8.290 nan 0.000 0.481 191 M N -0.314 119.292 119.600 0.009 0.000 2.631 191 M HA 0.586 5.066 4.480 0.000 0.000 0.288 191 M C -1.194 175.136 176.300 0.051 0.000 1.260 191 M CA -0.924 54.395 55.300 0.032 0.000 0.842 191 M CB 2.841 35.496 32.600 0.092 0.000 1.743 191 M HN 0.306 nan 8.290 nan 0.000 0.461 192 V N 1.896 121.843 119.914 0.055 0.000 2.444 192 V HA 0.691 4.811 4.120 0.000 0.000 0.294 192 V C -0.834 175.347 176.094 0.145 0.000 1.022 192 V CA -0.745 61.608 62.300 0.089 0.000 0.850 192 V CB 1.562 33.401 31.823 0.028 0.000 0.992 192 V HN 0.628 nan 8.190 nan 0.000 0.426 193 V N 2.721 122.781 119.914 0.244 0.000 2.623 193 V HA 0.470 4.590 4.120 0.000 0.000 0.304 193 V C 0.184 176.407 176.094 0.214 0.000 1.054 193 V CA -0.826 61.590 62.300 0.194 0.000 0.882 193 V CB 1.537 33.442 31.823 0.137 0.000 1.002 193 V HN 1.005 nan 8.190 nan 0.000 0.424 194 E N 3.296 123.595 120.200 0.164 0.000 2.183 194 E HA -0.303 4.047 4.350 0.000 0.000 0.196 194 E C 1.326 178.049 176.600 0.204 0.000 1.364 194 E CA 0.713 57.215 56.400 0.170 0.000 0.700 194 E CB -1.097 28.674 29.700 0.118 0.000 1.106 194 E HN 1.555 nan 8.360 nan 0.000 0.347 195 G N 0.147 109.093 108.800 0.243 0.000 2.234 195 G HA2 -0.398 3.562 3.960 0.000 0.000 0.260 195 G HA3 -0.398 3.562 3.960 0.000 0.000 0.260 195 G C 0.324 175.243 174.900 0.030 0.000 0.987 195 G CA 0.861 46.033 45.100 0.121 0.000 0.625 195 G HN 0.351 nan 8.290 nan 0.000 0.532 196 K N 1.217 121.647 120.400 0.049 0.000 2.182 196 K HA 0.704 5.024 4.320 0.000 0.000 0.262 196 K C -0.056 176.422 176.600 -0.203 0.000 0.957 196 K CA -0.213 56.014 56.287 -0.101 0.000 0.842 196 K CB 1.299 33.724 32.500 -0.124 0.000 1.099 196 K HN 0.064 nan 8.250 nan 0.000 0.438 197 S N 2.960 118.468 115.700 -0.320 0.000 2.541 197 S HA 0.465 4.935 4.470 0.000 0.000 0.283 197 S C -1.324 172.936 174.600 -0.567 0.000 1.196 197 S CA -0.439 57.578 58.200 -0.305 0.000 1.062 197 S CB 0.287 63.417 63.200 -0.116 0.000 1.009 197 S HN 0.453 nan 8.310 nan 0.000 0.502 198 Y N 0.533 120.660 120.300 -0.289 0.000 2.346 198 Y HA 0.422 4.972 4.550 0.000 0.000 0.332 198 Y C -0.939 174.634 175.900 -0.544 0.000 0.985 198 Y CA -0.864 57.058 58.100 -0.297 0.000 1.112 198 Y CB 0.987 39.363 38.460 -0.141 0.000 1.170 198 Y HN 0.650 nan 8.280 nan 0.000 0.447 199 W N 3.345 124.469 121.300 -0.295 0.000 2.520 199 W HA 0.549 5.209 4.660 0.000 0.000 0.323 199 W C -0.369 175.861 176.519 -0.482 0.000 1.062 199 W CA -0.473 56.738 57.345 -0.224 0.000 1.215 199 W CB 0.793 30.181 29.460 -0.120 0.000 1.340 199 W HN 0.505 nan 8.180 nan 0.000 0.516 200 F N 0.629 120.729 119.950 0.250 0.000 2.834 200 F HA 0.322 4.849 4.527 0.000 0.000 0.332 200 F C 0.867 176.766 175.800 0.165 0.000 1.056 200 F CA -0.193 57.909 58.000 0.171 0.000 1.178 200 F CB 0.286 39.348 39.000 0.104 0.000 1.037 200 F HN -0.025 nan 8.300 nan 0.000 0.580 201 R N 0.642 121.362 120.500 0.366 0.000 2.774 201 R HA 0.697 5.037 4.340 0.000 0.000 0.272 201 R C -1.400 175.058 176.300 0.263 0.000 1.000 201 R CA -0.723 55.535 56.100 0.264 0.000 0.906 201 R CB 2.572 33.009 30.300 0.228 0.000 1.227 201 R HN -0.007 nan 8.270 nan 0.000 0.468 202 L N 1.454 122.776 121.223 0.164 0.000 2.333 202 L HA 0.534 4.874 4.340 0.000 0.000 0.269 202 L C -2.052 174.874 176.870 0.094 0.000 1.010 202 L CA -2.207 52.703 54.840 0.115 0.000 0.818 202 L CB 1.504 43.590 42.059 0.046 0.000 1.306 202 L HN 0.269 nan 8.230 nan 0.000 0.430 203 P HA 0.090 nan 4.420 nan 0.000 0.265 203 P C -0.180 177.160 177.300 0.066 0.000 1.193 203 P CA -0.064 63.072 63.100 0.060 0.000 0.765 203 P CB 0.985 32.685 31.700 0.001 0.000 0.823 204 A N 2.676 125.513 122.820 0.028 0.000 2.252 204 A HA 0.076 4.396 4.320 0.000 0.000 0.213 204 A C 0.691 178.274 177.584 -0.002 0.000 1.188 204 A CA 0.612 52.646 52.037 -0.004 0.000 0.863 204 A CB -0.049 18.917 19.000 -0.057 0.000 0.893 204 A HN 0.309 nan 8.150 nan 0.000 0.495 205 K N 0.911 121.337 120.400 0.045 0.000 2.098 205 K HA 0.407 4.727 4.320 0.000 0.000 0.258 205 K C -0.342 176.308 176.600 0.083 0.000 0.973 205 K CA -0.569 55.739 56.287 0.036 0.000 0.898 205 K CB 0.901 33.446 32.500 0.075 0.000 1.057 205 K HN 0.299 nan 8.250 nan 0.000 0.447 206 R N 2.456 122.861 120.500 -0.158 0.000 2.623 206 R HA 0.080 4.420 4.340 0.000 0.000 0.271 206 R C 0.508 176.771 176.300 -0.061 0.000 1.043 206 R CA 0.340 56.245 56.100 -0.325 0.000 1.083 206 R CB 0.203 30.012 30.300 -0.818 0.000 0.974 206 R HN 0.784 nan 8.270 nan 0.000 0.436 207 H N -1.097 117.947 119.070 -0.044 0.000 2.932 207 H HA 0.102 4.658 4.556 0.000 0.000 0.307 207 H C 0.393 175.756 175.328 0.058 0.000 1.391 207 H CA -0.260 55.837 56.048 0.082 0.000 1.130 207 H CB 0.294 30.107 29.762 0.086 0.000 1.836 207 H HN 0.683 nan 8.280 nan 0.000 0.522 208 T N -0.681 114.011 114.554 0.230 0.000 2.103 208 T HA -0.406 3.944 4.350 0.000 0.000 0.093 208 T C 1.987 176.698 174.700 0.019 0.000 1.786 208 T CA 3.821 65.992 62.100 0.120 0.000 0.758 208 T CB -2.209 66.758 68.868 0.166 0.000 0.800 208 T HN 1.223 nan 8.240 nan 0.000 0.397 209 V N 1.743 121.644 119.914 -0.022 0.000 2.688 209 V HA -0.063 4.057 4.120 0.000 0.000 0.256 209 V C 1.673 177.709 176.094 -0.095 0.000 1.084 209 V CA 2.148 64.414 62.300 -0.057 0.000 1.103 209 V CB -1.689 30.099 31.823 -0.058 0.000 0.688 209 V HN 0.955 nan 8.190 nan 0.000 0.480 210 N N 0.080 118.685 118.700 -0.158 0.000 2.321 210 N HA 0.238 4.978 4.740 0.000 0.000 0.242 210 N C 0.276 175.716 175.510 -0.116 0.000 1.141 210 N CA 0.284 53.240 53.050 -0.157 0.000 0.864 210 N CB 0.584 38.941 38.487 -0.216 0.000 1.100 210 N HN 0.338 nan 8.380 nan 0.000 0.510 211 S N 0.931 116.615 115.700 -0.026 0.000 2.565 211 S HA 0.005 4.475 4.470 0.000 0.000 0.274 211 S C 1.167 175.725 174.600 -0.070 0.000 1.309 211 S CA -0.717 57.548 58.200 0.109 0.000 1.043 211 S CB 0.654 63.990 63.200 0.226 0.000 0.939 211 S HN 0.502 nan 8.310 nan 0.000 0.504 212 E N 3.008 123.059 120.200 -0.249 0.000 2.511 212 E HA 0.011 4.361 4.350 0.000 0.000 0.196 212 E C -0.769 175.450 176.600 -0.635 0.000 1.066 212 E CA 0.305 56.426 56.400 -0.464 0.000 0.871 212 E CB -0.086 29.303 29.700 -0.519 0.000 0.863 212 E HN 0.487 nan 8.360 nan 0.000 0.520 213 F N 1.361 121.291 119.950 -0.032 0.000 2.458 213 F HA 0.438 4.965 4.527 0.000 0.000 0.330 213 F C 0.148 175.904 175.800 -0.074 0.000 1.082 213 F CA -1.392 56.556 58.000 -0.087 0.000 0.995 213 F CB 1.393 40.292 39.000 -0.168 0.000 1.170 213 F HN -0.187 nan 8.300 nan 0.000 0.478 214 D N 2.142 122.596 120.400 0.091 0.000 2.855 214 D HA 0.169 4.809 4.640 0.000 0.000 0.241 214 D C 0.647 176.958 176.300 0.018 0.000 1.277 214 D CA -0.366 53.650 54.000 0.027 0.000 0.918 214 D CB 1.727 42.532 40.800 0.008 0.000 1.462 214 D HN 0.448 nan 8.370 nan 0.000 0.559 215 I N 4.273 124.831 120.570 -0.019 0.000 2.315 215 I HA -0.214 3.956 4.170 0.000 0.000 0.251 215 I C 1.787 177.917 176.117 0.021 0.000 1.125 215 I CA 1.756 63.048 61.300 -0.012 0.000 1.392 215 I CB 0.068 38.045 38.000 -0.038 0.000 1.065 215 I HN 0.359 nan 8.210 nan 0.000 0.424 216 K N -0.259 120.150 120.400 0.015 0.000 2.283 216 K HA -0.126 4.194 4.320 0.000 0.000 0.202 216 K C 1.554 178.167 176.600 0.022 0.000 1.048 216 K CA 1.147 57.445 56.287 0.018 0.000 0.948 216 K CB -0.104 32.403 32.500 0.011 0.000 0.742 216 K HN 0.475 nan 8.250 nan 0.000 0.458 217 Q N -0.010 119.805 119.800 0.025 0.000 2.220 217 Q HA 0.242 4.582 4.340 0.000 0.000 0.205 217 Q C -0.589 175.435 176.000 0.039 0.000 0.865 217 Q CA 0.041 55.862 55.803 0.029 0.000 0.960 217 Q CB 0.658 29.412 28.738 0.027 0.000 1.097 217 Q HN 0.180 nan 8.270 nan 0.000 0.493 218 I N -0.093 120.504 120.570 0.045 0.000 2.410 218 I HA 0.179 4.349 4.170 0.000 0.000 0.286 218 I C 0.341 176.492 176.117 0.057 0.000 1.009 218 I CA -0.205 61.128 61.300 0.055 0.000 1.111 218 I CB 1.924 39.967 38.000 0.071 0.000 1.262 218 I HN -0.091 nan 8.210 nan 0.000 0.443 219 S N 2.912 118.639 115.700 0.045 0.000 2.632 219 S HA 0.257 4.727 4.470 0.000 0.000 0.237 219 S C 0.181 174.800 174.600 0.032 0.000 1.037 219 S CA -0.058 58.165 58.200 0.039 0.000 1.009 219 S CB 0.375 63.593 63.200 0.030 0.000 0.974 219 S HN 0.580 nan 8.310 nan 0.000 0.544 220 S N 1.296 117.014 115.700 0.031 0.000 2.547 220 S HA 0.707 5.177 4.470 0.000 0.000 0.281 220 S C -1.747 172.865 174.600 0.020 0.000 1.118 220 S CA -0.569 57.644 58.200 0.021 0.000 0.947 220 S CB 0.906 64.115 63.200 0.015 0.000 1.053 220 S HN 0.186 nan 8.310 nan 0.000 0.482 221 L N 5.391 126.619 121.223 0.009 0.000 2.317 221 L HA 0.632 4.972 4.340 0.000 0.000 0.281 221 L C -1.868 174.998 176.870 -0.006 0.000 1.024 221 L CA -2.055 52.785 54.840 0.001 0.000 0.810 221 L CB 0.861 42.909 42.059 -0.018 0.000 1.240 221 L HN 0.537 nan 8.230 nan 0.000 0.427 222 P HA 0.077 nan 4.420 nan 0.000 0.272 222 P C -0.743 176.555 177.300 -0.004 0.000 1.223 222 P CA -0.539 62.560 63.100 -0.002 0.000 0.784 222 P CB 0.732 32.434 31.700 0.003 0.000 0.923 223 Q N 1.046 120.846 119.800 -0.000 0.000 2.293 223 Q HA 0.336 4.676 4.340 0.000 0.000 0.263 223 Q C -1.227 174.777 176.000 0.007 0.000 1.002 223 Q CA -0.232 55.571 55.803 0.000 0.000 0.910 223 Q CB 0.336 29.075 28.738 0.002 0.000 1.185 223 Q HN 0.209 nan 8.270 nan 0.000 0.401 224 V N 4.867 124.785 119.914 0.008 0.000 2.638 224 V HA 0.439 4.559 4.120 0.000 0.000 0.306 224 V C -0.685 175.420 176.094 0.018 0.000 1.052 224 V CA -0.815 61.496 62.300 0.020 0.000 0.885 224 V CB 2.129 33.971 31.823 0.031 0.000 0.999 224 V HN 0.854 nan 8.190 nan 0.000 0.424 225 D N 3.135 123.546 120.400 0.019 0.000 2.477 225 D HA 0.660 5.300 4.640 0.000 0.000 0.234 225 D C -0.944 175.362 176.300 0.010 0.000 1.048 225 D CA -0.329 53.677 54.000 0.010 0.000 0.959 225 D CB 3.099 43.898 40.800 -0.001 0.000 1.408 225 D HN 0.318 nan 8.370 nan 0.000 0.496 226 I N 0.877 121.448 120.570 0.002 0.000 2.433 226 I HA 0.517 4.687 4.170 0.000 0.000 0.292 226 I C -0.249 175.842 176.117 -0.042 0.000 1.001 226 I CA -0.738 60.563 61.300 0.002 0.000 1.119 226 I CB 1.952 39.975 38.000 0.038 0.000 1.289 226 I HN 0.257 nan 8.210 nan 0.000 0.438 227 A N 5.476 128.233 122.820 -0.104 0.000 2.330 227 A HA 0.610 4.930 4.320 0.000 0.000 0.327 227 A C -1.410 176.147 177.584 -0.045 0.000 1.155 227 A CA -0.382 51.511 52.037 -0.240 0.000 0.803 227 A CB 0.753 19.219 19.000 -0.889 0.000 1.208 227 A HN 0.615 nan 8.150 nan 0.000 0.477 228 Y N 1.402 121.668 120.300 -0.057 0.000 2.299 228 Y HA 0.504 5.054 4.550 0.000 0.000 0.326 228 Y C 0.777 176.826 175.900 0.249 0.000 1.164 228 Y CA 0.658 58.827 58.100 0.114 0.000 1.234 228 Y CB 1.440 39.985 38.460 0.141 0.000 1.219 228 Y HN 0.643 nan 8.280 nan 0.000 0.497 229 S N 4.772 120.509 115.700 0.062 0.000 2.536 229 S HA 0.798 5.268 4.470 0.000 0.000 0.298 229 S C -1.726 173.039 174.600 0.274 0.000 1.083 229 S CA -0.279 57.992 58.200 0.119 0.000 0.995 229 S CB 0.538 63.854 63.200 0.194 0.000 1.058 229 S HN 0.634 nan 8.310 nan 0.000 0.488 230 Y N -0.512 119.897 120.300 0.181 0.000 2.852 230 Y HA 0.622 5.172 4.550 0.000 0.000 0.350 230 Y C -0.038 175.941 175.900 0.132 0.000 1.272 230 Y CA -1.226 56.986 58.100 0.187 0.000 1.086 230 Y CB -0.019 38.573 38.460 0.218 0.000 1.408 230 Y HN 0.719 nan 8.280 nan 0.000 0.447 231 G N 1.230 110.208 108.800 0.297 0.000 2.340 231 G HA2 0.299 4.259 3.960 0.000 0.000 0.245 231 G HA3 0.299 4.259 3.960 0.000 0.000 0.245 231 G C 0.047 175.036 174.900 0.148 0.000 1.294 231 G CA 0.604 45.802 45.100 0.163 0.000 0.896 231 G HN 1.141 nan 8.290 nan 0.000 0.522 232 N N -0.644 118.082 118.700 0.044 0.000 2.741 232 N HA -0.220 4.520 4.740 0.000 0.000 0.251 232 N C 0.300 175.781 175.510 -0.047 0.000 1.112 232 N CA 0.901 53.968 53.050 0.028 0.000 0.750 232 N CB -1.140 37.400 38.487 0.088 0.000 1.119 232 N HN 0.587 nan 8.380 nan 0.000 0.561 233 V N 0.430 120.180 119.914 -0.273 0.000 2.843 233 V HA 0.468 4.588 4.120 0.000 0.000 0.305 233 V C 1.117 177.134 176.094 -0.128 0.000 1.065 233 V CA 0.817 62.848 62.300 -0.448 0.000 1.116 233 V CB 1.085 32.461 31.823 -0.745 0.000 0.968 233 V HN 0.426 nan 8.190 nan 0.000 0.487 234 T N 1.675 116.211 114.554 -0.029 0.000 2.919 234 T HA 0.408 4.758 4.350 0.000 0.000 0.282 234 T C 0.456 175.224 174.700 0.112 0.000 1.020 234 T CA 0.011 62.128 62.100 0.029 0.000 0.994 234 T CB 1.349 70.244 68.868 0.045 0.000 1.180 234 T HN 0.747 nan 8.240 nan 0.000 0.566 235 D N -0.756 119.694 120.400 0.083 0.000 2.363 235 D HA 0.034 4.674 4.640 0.000 0.000 0.226 235 D C 1.471 177.902 176.300 0.217 0.000 1.020 235 D CA 0.235 54.322 54.000 0.146 0.000 0.892 235 D CB -0.798 40.005 40.800 0.004 0.000 0.900 235 D HN 0.509 nan 8.370 nan 0.000 0.531 236 T N 0.261 114.906 114.554 0.151 0.000 2.607 236 T HA -0.187 4.163 4.350 0.000 0.000 0.267 236 T C 2.067 176.824 174.700 0.095 0.000 1.049 236 T CA 2.226 64.389 62.100 0.104 0.000 1.162 236 T CB -0.528 68.386 68.868 0.076 0.000 0.863 236 T HN 0.436 nan 8.240 nan 0.000 0.424 237 A N 0.016 122.875 122.820 0.065 0.000 1.969 237 A HA -0.014 4.306 4.320 0.000 0.000 0.218 237 A C 2.027 179.578 177.584 -0.055 0.000 1.169 237 A CA 1.186 53.204 52.037 -0.031 0.000 0.635 237 A CB -0.935 18.002 19.000 -0.106 0.000 0.810 237 A HN 0.589 nan 8.150 nan 0.000 0.445 238 Y N 0.372 120.684 120.300 0.019 0.000 2.097 238 Y HA -0.219 4.332 4.550 0.000 0.000 0.282 238 Y C 2.490 178.389 175.900 -0.003 0.000 1.152 238 Y CA 2.052 60.152 58.100 0.000 0.000 1.136 238 Y CB -0.299 38.145 38.460 -0.027 0.000 0.975 238 Y HN 0.189 nan 8.280 nan 0.000 0.498 239 K N -0.181 120.325 120.400 0.177 0.000 2.026 239 K HA -0.184 4.136 4.320 0.000 0.000 0.208 239 K C 2.399 179.035 176.600 0.061 0.000 1.048 239 K CA 1.185 57.528 56.287 0.094 0.000 0.929 239 K CB -0.467 32.078 32.500 0.074 0.000 0.713 239 K HN 0.304 nan 8.250 nan 0.000 0.439 240 A N 1.177 124.027 122.820 0.050 0.000 1.933 240 A HA -0.156 4.164 4.320 0.000 0.000 0.218 240 A C 2.005 179.601 177.584 0.020 0.000 1.175 240 A CA 1.244 53.298 52.037 0.028 0.000 0.628 240 A CB -0.367 18.645 19.000 0.020 0.000 0.814 240 A HN 0.094 nan 8.150 nan 0.000 0.444 241 L N -0.684 120.549 121.223 0.017 0.000 2.072 241 L HA -0.032 4.308 4.340 0.000 0.000 0.205 241 L C 2.950 179.832 176.870 0.020 0.000 1.079 241 L CA 1.801 56.645 54.840 0.008 0.000 0.752 241 L CB -1.495 40.559 42.059 -0.009 0.000 0.906 241 L HN 0.415 nan 8.230 nan 0.000 0.436 242 A N -1.235 121.606 122.820 0.035 0.000 1.898 242 A HA -0.236 4.084 4.320 0.000 0.000 0.216 242 A C 2.200 179.800 177.584 0.027 0.000 1.181 242 A CA 1.373 53.431 52.037 0.035 0.000 0.620 242 A CB -0.457 18.570 19.000 0.046 0.000 0.819 242 A HN 0.496 nan 8.150 nan 0.000 0.442 243 Q N -0.781 119.035 119.800 0.027 0.000 2.170 243 Q HA -0.155 4.185 4.340 0.000 0.000 0.203 243 Q C 0.888 176.897 176.000 0.016 0.000 0.976 243 Q CA 1.499 57.315 55.803 0.021 0.000 0.858 243 Q CB -0.157 28.593 28.738 0.021 0.000 0.907 243 Q HN 0.690 nan 8.270 nan 0.000 0.433 244 N N -1.495 117.213 118.700 0.014 0.000 2.314 244 N HA 0.114 4.854 4.740 0.000 0.000 0.200 244 N C 0.069 175.584 175.510 0.009 0.000 1.135 244 N CA 0.589 53.645 53.050 0.009 0.000 0.835 244 N CB 1.226 39.716 38.487 0.006 0.000 0.989 244 N HN 0.310 nan 8.380 nan 0.000 0.478 245 G N -1.338 107.469 108.800 0.012 0.000 2.205 245 G HA2 -0.155 3.805 3.960 0.000 0.000 0.180 245 G HA3 -0.155 3.805 3.960 0.000 0.000 0.180 245 G C 0.146 175.053 174.900 0.012 0.000 1.004 245 G CA -0.234 44.873 45.100 0.011 0.000 0.670 245 G HN 0.453 nan 8.290 nan 0.000 0.496 246 A N 0.739 123.568 122.820 0.015 0.000 2.524 246 A HA 0.578 4.898 4.320 0.000 0.000 0.250 246 A C 1.428 179.024 177.584 0.021 0.000 1.078 246 A CA 0.773 52.820 52.037 0.017 0.000 0.761 246 A CB 0.373 19.385 19.000 0.019 0.000 1.012 246 A HN 0.176 nan 8.150 nan 0.000 0.500 247 K N 1.072 121.484 120.400 0.020 0.000 2.305 247 K HA 0.202 4.522 4.320 0.000 0.000 0.199 247 K C 0.565 177.182 176.600 0.028 0.000 1.047 247 K CA 1.250 57.551 56.287 0.023 0.000 0.976 247 K CB 0.100 32.612 32.500 0.021 0.000 0.765 247 K HN 0.811 nan 8.250 nan 0.000 0.474 248 A N 0.888 123.725 122.820 0.029 0.000 2.515 248 A HA 0.647 4.967 4.320 0.000 0.000 0.298 248 A C -1.253 176.349 177.584 0.029 0.000 1.059 248 A CA -0.684 51.371 52.037 0.030 0.000 0.698 248 A CB 1.271 20.297 19.000 0.043 0.000 1.289 248 A HN 0.100 nan 8.150 nan 0.000 0.404 249 L N 3.006 124.243 121.223 0.022 0.000 2.305 249 L HA 0.399 4.739 4.340 0.000 0.000 0.284 249 L C -0.741 176.147 176.870 0.029 0.000 1.013 249 L CA -0.806 54.055 54.840 0.036 0.000 0.819 249 L CB 1.437 43.538 42.059 0.071 0.000 1.227 249 L HN 0.518 nan 8.230 nan 0.000 0.417 250 I N 3.016 123.609 120.570 0.038 0.000 2.363 250 I HA 0.057 4.227 4.170 0.000 0.000 0.292 250 I C 0.271 176.423 176.117 0.058 0.000 1.075 250 I CA -0.229 61.092 61.300 0.034 0.000 1.333 250 I CB 0.158 38.184 38.000 0.043 0.000 1.415 250 I HN 0.519 nan 8.210 nan 0.000 0.502 251 H N 6.513 125.578 119.070 -0.009 0.000 2.846 251 H HA 0.485 5.041 4.556 0.000 0.000 0.278 251 H C 0.077 175.398 175.328 -0.011 0.000 1.117 251 H CA -0.597 55.474 56.048 0.040 0.000 1.406 251 H CB 0.783 30.539 29.762 -0.009 0.000 1.445 251 H HN 0.650 nan 8.280 nan 0.000 0.469 252 A N 5.218 127.771 122.820 -0.445 0.000 2.990 252 A HA 0.388 4.708 4.320 0.000 0.000 0.282 252 A C 1.089 178.235 177.584 -0.731 0.000 1.688 252 A CA 0.046 51.818 52.037 -0.442 0.000 1.391 252 A CB -0.980 17.915 19.000 -0.175 0.000 1.112 252 A HN 0.890 nan 8.150 nan 0.000 0.588 253 G N 1.120 109.347 108.800 -0.956 0.000 2.606 253 G HA2 0.428 4.388 3.960 0.000 0.000 0.252 253 G HA3 0.428 4.388 3.960 0.000 0.000 0.252 253 G C 0.536 175.036 174.900 -0.666 0.000 1.206 253 G CA 0.315 45.011 45.100 -0.674 0.000 0.861 253 G HN 0.831 nan 8.290 nan 0.000 0.561 254 T N -1.241 113.040 114.554 -0.455 0.000 2.898 254 T HA 0.502 4.852 4.350 0.000 0.000 0.301 254 T C 1.377 175.903 174.700 -0.289 0.000 1.049 254 T CA 0.616 62.418 62.100 -0.497 0.000 1.095 254 T CB 0.859 69.653 68.868 -0.122 0.000 0.976 254 T HN 2.275 nan 8.240 nan 0.000 0.539 255 G N 2.409 111.065 108.800 -0.241 0.000 2.596 255 G HA2 -0.334 3.626 3.960 0.000 0.000 0.295 255 G HA3 -0.334 3.626 3.960 0.000 0.000 0.295 255 G C 0.357 175.194 174.900 -0.106 0.000 1.240 255 G CA 0.217 45.245 45.100 -0.121 0.000 0.985 255 G HN 1.032 nan 8.290 nan 0.000 0.555 256 N N 2.907 121.573 118.700 -0.056 0.000 3.254 256 N HA 0.299 5.039 4.740 0.000 0.000 0.308 256 N C 1.501 177.017 175.510 0.010 0.000 1.281 256 N CA 1.447 54.482 53.050 -0.025 0.000 1.212 256 N CB -1.078 37.400 38.487 -0.014 0.000 1.478 256 N HN 1.901 nan 8.380 nan 0.000 0.548 257 G N 0.980 109.769 108.800 -0.018 0.000 2.258 257 G HA2 -0.283 3.677 3.960 0.000 0.000 0.274 257 G HA3 -0.283 3.677 3.960 0.000 0.000 0.274 257 G C 0.132 175.109 174.900 0.128 0.000 1.021 257 G CA 0.452 45.575 45.100 0.038 0.000 0.798 257 G HN 0.458 nan 8.290 nan 0.000 0.507 258 S N -1.387 114.356 115.700 0.072 0.000 2.568 258 S HA 0.428 4.898 4.470 0.000 0.000 0.282 258 S C 0.533 175.190 174.600 0.095 0.000 1.338 258 S CA -0.046 58.194 58.200 0.067 0.000 1.045 258 S CB 2.066 65.280 63.200 0.024 0.000 0.873 258 S HN 0.699 nan 8.310 nan 0.000 0.516 259 V N 2.305 122.208 119.914 -0.019 0.000 2.487 259 V HA 0.350 4.470 4.120 0.000 0.000 0.298 259 V C 0.424 176.464 176.094 -0.090 0.000 1.028 259 V CA -0.817 61.385 62.300 -0.163 0.000 0.860 259 V CB 1.748 33.389 31.823 -0.303 0.000 0.991 259 V HN 0.938 nan 8.190 nan 0.000 0.427 260 S N 3.229 118.873 115.700 -0.093 0.000 2.558 260 S HA -0.016 4.454 4.470 0.000 0.000 0.291 260 S C 1.626 176.183 174.600 -0.071 0.000 1.306 260 S CA 0.440 58.599 58.200 -0.069 0.000 1.056 260 S CB 0.768 63.924 63.200 -0.074 0.000 0.836 260 S HN 0.843 nan 8.310 nan 0.000 0.504 261 S N 3.223 118.898 115.700 -0.041 0.000 2.402 261 S HA -0.178 4.292 4.470 0.000 0.000 0.233 261 S C 1.866 176.442 174.600 -0.041 0.000 1.030 261 S CA 1.666 59.848 58.200 -0.031 0.000 1.003 261 S CB -0.306 62.883 63.200 -0.018 0.000 0.813 261 S HN 0.847 nan 8.310 nan 0.000 0.477 262 R N 0.282 120.752 120.500 -0.050 0.000 2.317 262 R HA 0.193 4.533 4.340 0.000 0.000 0.208 262 R C 0.955 177.205 176.300 -0.082 0.000 0.914 262 R CA 0.421 56.491 56.100 -0.050 0.000 1.060 262 R CB -0.038 30.241 30.300 -0.035 0.000 1.015 262 R HN 0.290 nan 8.270 nan 0.000 0.498 263 V N 0.184 120.018 119.914 -0.134 0.000 3.621 263 V HA 0.007 4.127 4.120 0.000 0.000 0.263 263 V C 2.114 178.062 176.094 -0.242 0.000 1.272 263 V CA 0.237 62.392 62.300 -0.242 0.000 1.080 263 V CB 1.010 32.602 31.823 -0.386 0.000 0.816 263 V HN 0.062 nan 8.190 nan 0.000 0.451 264 V N 1.206 121.042 119.914 -0.130 0.000 2.255 264 V HA -0.161 3.959 4.120 0.000 0.000 0.247 264 V C 0.078 176.193 176.094 0.035 0.000 1.051 264 V CA 2.693 64.988 62.300 -0.009 0.000 1.018 264 V CB -1.517 30.341 31.823 0.057 0.000 0.641 264 V HN 0.486 nan 8.190 nan 0.000 0.445 265 P HA -0.163 nan 4.420 nan 0.000 0.216 265 P C 1.567 178.869 177.300 0.003 0.000 1.150 265 P CA 2.042 65.148 63.100 0.009 0.000 0.843 265 P CB -0.133 31.562 31.700 -0.007 0.000 0.787 266 A N -1.489 121.305 122.820 -0.043 0.000 2.014 266 A HA -0.093 4.227 4.320 0.000 0.000 0.218 266 A C 1.974 179.524 177.584 -0.057 0.000 1.163 266 A CA 1.087 53.095 52.037 -0.048 0.000 0.652 266 A CB -1.361 17.597 19.000 -0.071 0.000 0.808 266 A HN 0.059 nan 8.150 nan 0.000 0.449 267 L N -0.138 121.019 121.223 -0.110 0.000 2.056 267 L HA -0.148 4.192 4.340 0.000 0.000 0.207 267 L C 2.623 179.594 176.870 0.169 0.000 1.078 267 L CA 1.854 56.620 54.840 -0.123 0.000 0.749 267 L CB -1.025 40.783 42.059 -0.418 0.000 0.901 267 L HN 0.462 nan 8.230 nan 0.000 0.433 268 Q N -1.130 118.848 119.800 0.296 0.000 2.096 268 Q HA -0.266 4.074 4.340 0.000 0.000 0.204 268 Q C 2.215 178.301 176.000 0.143 0.000 0.982 268 Q CA 1.716 57.679 55.803 0.267 0.000 0.850 268 Q CB -0.200 28.616 28.738 0.131 0.000 0.901 268 Q HN 0.593 nan 8.270 nan 0.000 0.422 269 Q N 0.161 120.011 119.800 0.084 0.000 2.119 269 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 269 Q C 2.166 178.200 176.000 0.056 0.000 0.972 269 Q CA 0.893 56.728 55.803 0.053 0.000 0.847 269 Q CB -0.010 28.747 28.738 0.031 0.000 0.903 269 Q HN 0.416 nan 8.270 nan 0.000 0.433 270 L N 0.152 121.407 121.223 0.053 0.000 2.201 270 L HA -0.158 4.182 4.340 0.000 0.000 0.212 270 L C 2.524 179.434 176.870 0.066 0.000 1.105 270 L CA 0.867 55.734 54.840 0.046 0.000 0.775 270 L CB -0.269 41.804 42.059 0.024 0.000 0.913 270 L HN 0.129 nan 8.230 nan 0.000 0.440 271 R N 0.823 121.391 120.500 0.114 0.000 2.073 271 R HA -0.099 4.241 4.340 0.000 0.000 0.229 271 R C 2.169 178.528 176.300 0.098 0.000 1.120 271 R CA 1.344 57.533 56.100 0.148 0.000 0.967 271 R CB -0.146 30.343 30.300 0.315 0.000 0.862 271 R HN 0.115 nan 8.270 nan 0.000 0.436 272 K N 0.282 120.731 120.400 0.081 0.000 2.103 272 K HA -0.132 4.188 4.320 0.000 0.000 0.207 272 K C 1.556 178.180 176.600 0.040 0.000 1.048 272 K CA 1.992 58.307 56.287 0.048 0.000 0.930 272 K CB -0.275 32.247 32.500 0.036 0.000 0.716 272 K HN 0.432 nan 8.250 nan 0.000 0.444 273 N N -0.452 118.273 118.700 0.041 0.000 2.571 273 N HA -0.056 4.684 4.740 0.000 0.000 0.189 273 N C 0.712 176.244 175.510 0.035 0.000 1.154 273 N CA 0.364 53.434 53.050 0.034 0.000 0.907 273 N CB 0.373 38.879 38.487 0.032 0.000 0.977 273 N HN 0.360 nan 8.380 nan 0.000 0.449 274 G N 0.704 109.530 108.800 0.044 0.000 2.144 274 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 274 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 274 G C 0.183 175.109 174.900 0.043 0.000 0.988 274 G CA 0.277 45.402 45.100 0.043 0.000 0.659 274 G HN 0.379 nan 8.290 nan 0.000 0.522 275 T N 0.820 115.401 114.554 0.045 0.000 2.771 275 T HA 0.530 4.880 4.350 0.000 0.000 0.291 275 T C 0.474 175.198 174.700 0.040 0.000 0.954 275 T CA -0.265 61.858 62.100 0.038 0.000 1.045 275 T CB 0.977 69.865 68.868 0.032 0.000 0.917 275 T HN 0.209 nan 8.240 nan 0.000 0.484 276 Q N 3.826 123.649 119.800 0.038 0.000 2.311 276 Q HA 0.200 4.540 4.340 0.000 0.000 0.272 276 Q C -0.063 175.929 176.000 -0.013 0.000 1.012 276 Q CA -0.114 55.712 55.803 0.037 0.000 0.891 276 Q CB 0.686 29.451 28.738 0.046 0.000 1.201 276 Q HN 0.608 nan 8.270 nan 0.000 0.391 277 I N 4.775 125.311 120.570 -0.057 0.000 2.330 277 I HA 0.318 4.488 4.170 0.000 0.000 0.286 277 I C 0.181 176.179 176.117 -0.198 0.000 1.025 277 I CA -0.505 60.648 61.300 -0.244 0.000 1.197 277 I CB 0.252 37.816 38.000 -0.727 0.000 1.358 277 I HN 0.449 nan 8.210 nan 0.000 0.467 278 I N 6.552 127.030 120.570 -0.153 0.000 2.328 278 I HA 0.314 4.484 4.170 0.000 0.000 0.287 278 I C 0.509 176.548 176.117 -0.129 0.000 1.012 278 I CA -0.610 60.578 61.300 -0.185 0.000 1.195 278 I CB 0.734 38.598 38.000 -0.228 0.000 1.350 278 I HN 0.312 nan 8.210 nan 0.000 0.464 279 R N 4.569 125.009 120.500 -0.100 0.000 2.272 279 R HA 0.273 4.613 4.340 0.000 0.000 0.334 279 R C 0.118 176.410 176.300 -0.015 0.000 1.117 279 R CA -0.074 56.034 56.100 0.012 0.000 0.966 279 R CB 1.002 31.342 30.300 0.067 0.000 1.049 279 R HN 0.610 nan 8.270 nan 0.000 0.477 280 S N 1.707 117.382 115.700 -0.043 0.000 2.618 280 S HA 0.619 5.089 4.470 0.000 0.000 0.284 280 S C -0.265 174.266 174.600 -0.115 0.000 1.102 280 S CA -0.263 57.914 58.200 -0.038 0.000 0.984 280 S CB 1.189 64.381 63.200 -0.014 0.000 1.280 280 S HN 0.630 nan 8.310 nan 0.000 0.525 281 S N -0.749 114.880 115.700 -0.119 0.000 2.587 281 S HA 0.390 4.860 4.470 0.000 0.000 0.269 281 S C -1.145 173.372 174.600 -0.137 0.000 1.154 281 S CA -0.442 57.625 58.200 -0.222 0.000 0.824 281 S CB 0.503 63.598 63.200 -0.175 0.000 1.118 281 S HN 1.021 nan 8.310 nan 0.000 0.462 282 H N -0.443 118.530 119.070 -0.160 0.000 2.550 282 H HA 0.650 5.206 4.556 0.000 0.000 0.304 282 H C -0.415 174.895 175.328 -0.029 0.000 1.086 282 H CA -0.623 55.377 56.048 -0.079 0.000 1.089 282 H CB -0.364 29.328 29.762 -0.118 0.000 1.528 282 H HN 0.340 nan 8.280 nan 0.000 0.539 283 V N 1.554 121.479 119.914 0.018 0.000 2.220 283 V HA 0.168 4.288 4.120 0.000 0.000 0.265 283 V C 0.031 176.130 176.094 0.008 0.000 1.078 283 V CA -0.391 61.919 62.300 0.017 0.000 0.872 283 V CB 0.076 31.873 31.823 -0.045 0.000 1.121 283 V HN 0.645 nan 8.190 nan 0.000 0.460 284 N N 1.589 120.301 118.700 0.020 0.000 2.204 284 N HA 0.124 4.864 4.740 0.000 0.000 0.219 284 N C 1.420 176.907 175.510 -0.038 0.000 1.151 284 N CA -0.149 52.905 53.050 0.006 0.000 0.867 284 N CB 0.691 39.196 38.487 0.030 0.000 1.043 284 N HN 0.559 nan 8.380 nan 0.000 0.516 285 Q N 0.032 119.797 119.800 -0.058 0.000 2.302 285 Q HA 0.194 4.534 4.340 0.000 0.000 0.202 285 Q C 0.619 176.514 176.000 -0.174 0.000 0.936 285 Q CA 0.333 56.075 55.803 -0.101 0.000 0.886 285 Q CB 0.680 29.370 28.738 -0.081 0.000 0.986 285 Q HN 0.329 nan 8.270 nan 0.000 0.487 286 G N -1.812 106.892 108.800 -0.160 0.000 2.488 286 G HA2 0.458 4.418 3.960 0.000 0.000 0.301 286 G HA3 0.458 4.418 3.960 0.000 0.000 0.301 286 G C -0.661 174.171 174.900 -0.112 0.000 1.339 286 G CA -0.230 44.727 45.100 -0.239 0.000 0.803 286 G HN 0.285 nan 8.290 nan 0.000 0.482 287 G N -1.548 107.219 108.800 -0.055 0.000 2.750 287 G HA2 0.494 4.455 3.960 0.000 0.000 0.228 287 G HA3 0.494 4.455 3.960 0.000 0.000 0.228 287 G C -0.319 174.702 174.900 0.201 0.000 1.367 287 G CA 0.616 45.730 45.100 0.024 0.000 0.871 287 G HN 2.347 nan 8.290 nan 0.000 0.560 288 F N -3.669 116.328 119.950 0.079 0.000 2.713 288 F HA 0.689 5.216 4.527 0.000 0.000 0.311 288 F C -0.411 175.447 175.800 0.098 0.000 1.141 288 F CA -1.505 56.535 58.000 0.067 0.000 0.939 288 F CB 1.008 39.968 39.000 -0.067 0.000 1.325 288 F HN 0.646 nan 8.300 nan 0.000 0.453 289 V N 2.932 123.068 119.914 0.371 0.000 2.432 289 V HA 0.361 4.481 4.120 0.000 0.000 0.275 289 V C -0.365 175.990 176.094 0.435 0.000 1.043 289 V CA -0.458 62.002 62.300 0.267 0.000 0.925 289 V CB 1.105 33.025 31.823 0.162 0.000 0.985 289 V HN 0.712 nan 8.190 nan 0.000 0.466 290 L N 5.858 127.267 121.223 0.311 0.000 2.276 290 L HA 0.438 4.779 4.340 0.000 0.000 0.286 290 L C 0.614 177.670 176.870 0.311 0.000 1.061 290 L CA 0.077 55.147 54.840 0.383 0.000 0.807 290 L CB 0.914 43.111 42.059 0.229 0.000 1.177 290 L HN 0.680 nan 8.230 nan 0.000 0.429 291 R N 4.403 125.135 120.500 0.388 0.000 2.585 291 R HA -0.001 4.339 4.340 0.000 0.000 0.275 291 R C 0.359 176.790 176.300 0.218 0.000 1.018 291 R CA 0.345 56.626 56.100 0.302 0.000 1.072 291 R CB 0.090 30.635 30.300 0.409 0.000 0.953 291 R HN 0.824 nan 8.270 nan 0.000 0.419 292 N N 1.013 119.806 118.700 0.155 0.000 2.753 292 N HA -0.268 4.472 4.740 0.000 0.000 0.251 292 N C -0.096 175.468 175.510 0.089 0.000 1.097 292 N CA 1.314 54.426 53.050 0.103 0.000 0.786 292 N CB -1.240 37.302 38.487 0.092 0.000 1.137 292 N HN 0.684 nan 8.380 nan 0.000 0.566 293 A N 0.325 123.207 122.820 0.103 0.000 1.896 293 A HA 0.075 4.395 4.320 0.000 0.000 0.213 293 A C 1.938 179.559 177.584 0.061 0.000 1.306 293 A CA 0.866 52.949 52.037 0.077 0.000 0.626 293 A CB -0.049 18.998 19.000 0.078 0.000 0.994 293 A HN 0.143 nan 8.150 nan 0.000 0.475 294 E N -0.185 120.058 120.200 0.071 0.000 2.072 294 E HA -0.007 4.343 4.350 0.000 0.000 0.190 294 E C 0.136 176.780 176.600 0.074 0.000 0.982 294 E CA 0.765 57.203 56.400 0.063 0.000 0.803 294 E CB 0.051 29.790 29.700 0.065 0.000 0.755 294 E HN 0.443 nan 8.360 nan 0.000 0.453 295 Q N -0.175 119.688 119.800 0.105 0.000 2.397 295 Q HA 0.315 4.655 4.340 0.000 0.000 0.275 295 Q C -2.480 173.544 176.000 0.041 0.000 1.090 295 Q CA -2.286 53.587 55.803 0.117 0.000 0.809 295 Q CB 2.093 31.018 28.738 0.312 0.000 1.362 295 Q HN -0.057 nan 8.270 nan 0.000 0.431 296 P HA 0.098 nan 4.420 nan 0.000 0.244 296 P C -0.168 177.008 177.300 -0.208 0.000 1.769 296 P CA 0.024 63.056 63.100 -0.114 0.000 1.102 296 P CB 0.268 31.885 31.700 -0.139 0.000 1.937 297 D N 1.162 121.511 120.400 -0.085 0.000 2.144 297 D HA -0.163 4.477 4.640 0.000 0.000 0.199 297 D C 1.075 177.292 176.300 -0.139 0.000 0.984 297 D CA 1.301 55.255 54.000 -0.076 0.000 0.834 297 D CB -0.056 40.795 40.800 0.084 0.000 0.955 297 D HN 0.268 nan 8.370 nan 0.000 0.465 298 D N 0.862 121.212 120.400 -0.083 0.000 2.092 298 D HA -0.162 4.478 4.640 0.000 0.000 0.193 298 D C 1.958 178.181 176.300 -0.128 0.000 0.994 298 D CA 0.954 54.911 54.000 -0.072 0.000 0.828 298 D CB -0.212 40.570 40.800 -0.030 0.000 0.963 298 D HN 0.240 nan 8.370 nan 0.000 0.450 299 K N 0.313 120.613 120.400 -0.166 0.000 2.057 299 K HA -0.119 4.201 4.320 0.000 0.000 0.207 299 K C 1.265 177.689 176.600 -0.294 0.000 1.049 299 K CA 1.153 57.323 56.287 -0.195 0.000 0.931 299 K CB 0.116 32.505 32.500 -0.185 0.000 0.714 299 K HN -0.002 nan 8.250 nan 0.000 0.440 300 N N 1.170 119.564 118.700 -0.509 0.000 2.412 300 N HA -0.079 4.661 4.740 0.000 0.000 0.184 300 N C -0.477 174.711 175.510 -0.536 0.000 1.101 300 N CA 0.755 53.342 53.050 -0.773 0.000 0.881 300 N CB -0.032 37.316 38.487 -1.899 0.000 0.969 300 N HN 0.239 nan 8.380 nan 0.000 0.459 301 D N -0.444 119.778 120.400 -0.297 0.000 2.699 301 D HA -0.159 4.481 4.640 0.000 0.000 0.239 301 D C -0.895 175.461 176.300 0.093 0.000 1.136 301 D CA 0.443 54.393 54.000 -0.084 0.000 0.668 301 D CB -0.805 39.977 40.800 -0.030 0.000 1.060 301 D HN 0.190 nan 8.370 nan 0.000 0.429 302 W N -0.681 120.591 121.300 -0.047 0.000 2.390 302 W HA 0.684 5.344 4.660 0.000 0.000 0.362 302 W C 0.457 176.923 176.519 -0.089 0.000 1.206 302 W CA -0.820 56.489 57.345 -0.061 0.000 1.355 302 W CB 0.330 29.753 29.460 -0.061 0.000 1.278 302 W HN -0.225 nan 8.180 nan 0.000 0.653 303 V N 1.502 121.489 119.914 0.122 0.000 2.628 303 V HA 0.444 4.564 4.120 0.000 0.000 0.306 303 V C -0.337 175.681 176.094 -0.127 0.000 1.045 303 V CA -1.157 61.100 62.300 -0.072 0.000 0.905 303 V CB 1.755 33.488 31.823 -0.149 0.000 0.997 303 V HN 0.219 nan 8.190 nan 0.000 0.436 304 V N 3.009 122.823 119.914 -0.166 0.000 2.472 304 V HA 0.514 4.634 4.120 0.000 0.000 0.290 304 V C 0.967 176.925 176.094 -0.228 0.000 1.037 304 V CA 0.246 62.491 62.300 -0.092 0.000 0.908 304 V CB 1.768 33.645 31.823 0.090 0.000 0.985 304 V HN 1.051 nan 8.190 nan 0.000 0.454 305 A N 3.863 126.579 122.820 -0.172 0.000 2.302 305 A HA 0.177 4.497 4.320 0.000 0.000 0.219 305 A C 1.091 178.883 177.584 0.346 0.000 1.243 305 A CA 0.842 52.774 52.037 -0.174 0.000 0.856 305 A CB -0.957 17.971 19.000 -0.119 0.000 0.893 305 A HN 1.204 nan 8.150 nan 0.000 0.491 306 H N 0.090 119.326 119.070 0.276 0.000 1.452 306 H HA -0.280 4.276 4.556 0.000 0.000 0.090 306 H C 0.657 176.235 175.328 0.417 0.000 0.836 306 H CA 1.772 58.059 56.048 0.399 0.000 1.901 306 H CB -0.936 29.071 29.762 0.408 0.000 2.257 306 H HN 0.620 nan 8.280 nan 0.000 0.961 307 D N 2.214 122.779 120.400 0.274 0.000 2.349 307 D HA 0.103 4.743 4.640 0.000 0.000 0.214 307 D C 0.661 177.126 176.300 0.276 0.000 1.063 307 D CA 0.093 54.264 54.000 0.285 0.000 0.847 307 D CB -0.020 40.991 40.800 0.351 0.000 0.933 307 D HN 0.244 nan 8.370 nan 0.000 0.513 308 L N 2.378 123.787 121.223 0.309 0.000 2.410 308 L HA 0.095 4.435 4.340 0.000 0.000 0.273 308 L C 0.808 177.797 176.870 0.198 0.000 1.152 308 L CA -0.729 54.267 54.840 0.260 0.000 0.855 308 L CB 0.341 42.624 42.059 0.372 0.000 1.129 308 L HN 0.015 nan 8.230 nan 0.000 0.463 309 N N 4.122 122.910 118.700 0.146 0.000 2.354 309 N HA 0.159 4.899 4.740 0.000 0.000 0.246 309 N C -2.213 173.375 175.510 0.130 0.000 1.285 309 N CA -1.454 51.664 53.050 0.115 0.000 0.925 309 N CB 0.043 38.583 38.487 0.088 0.000 1.174 309 N HN 0.161 nan 8.380 nan 0.000 0.478 310 P HA -0.171 nan 4.420 nan 0.000 0.215 310 P C 1.048 178.423 177.300 0.126 0.000 1.153 310 P CA 1.552 64.712 63.100 0.100 0.000 0.853 310 P CB -0.004 31.747 31.700 0.084 0.000 0.788 311 E N 0.079 120.353 120.200 0.124 0.000 2.208 311 E HA -0.173 4.177 4.350 0.000 0.000 0.193 311 E C 1.673 178.382 176.600 0.181 0.000 0.988 311 E CA 1.251 57.728 56.400 0.129 0.000 0.828 311 E CB -0.592 29.174 29.700 0.109 0.000 0.763 311 E HN 0.098 nan 8.360 nan 0.000 0.478 312 K N 1.395 121.921 120.400 0.209 0.000 2.031 312 K HA 0.093 4.413 4.320 0.000 0.000 0.205 312 K C 2.153 178.997 176.600 0.408 0.000 1.049 312 K CA 1.611 58.082 56.287 0.307 0.000 0.939 312 K CB -0.620 31.984 32.500 0.173 0.000 0.717 312 K HN 0.205 nan 8.250 nan 0.000 0.438 313 A N 0.567 123.606 122.820 0.364 0.000 2.015 313 A HA -0.161 4.159 4.320 0.000 0.000 0.219 313 A C 2.105 179.918 177.584 0.381 0.000 1.163 313 A CA 1.625 53.957 52.037 0.492 0.000 0.646 313 A CB -0.460 18.761 19.000 0.369 0.000 0.806 313 A HN 0.308 nan 8.150 nan 0.000 0.448 314 R N -0.136 120.504 120.500 0.235 0.000 2.073 314 R HA -0.109 4.231 4.340 0.000 0.000 0.234 314 R C 1.771 178.142 176.300 0.119 0.000 1.134 314 R CA 1.844 58.036 56.100 0.155 0.000 0.952 314 R CB -0.317 30.047 30.300 0.106 0.000 0.850 314 R HN 0.411 nan 8.270 nan 0.000 0.433 315 I N 1.149 121.797 120.570 0.130 0.000 2.226 315 I HA -0.242 3.928 4.170 0.000 0.000 0.245 315 I C 2.335 178.398 176.117 -0.089 0.000 1.100 315 I CA 0.914 62.246 61.300 0.053 0.000 1.374 315 I CB -0.978 37.092 38.000 0.117 0.000 1.057 315 I HN 0.321 nan 8.210 nan 0.000 0.413 316 L N 1.388 122.554 121.223 -0.095 0.000 2.109 316 L HA -0.027 4.313 4.340 0.000 0.000 0.207 316 L C 2.551 179.237 176.870 -0.306 0.000 1.086 316 L CA 1.954 56.578 54.840 -0.360 0.000 0.760 316 L CB -0.801 40.979 42.059 -0.465 0.000 0.910 316 L HN 0.155 nan 8.230 nan 0.000 0.437 317 A N -0.874 121.950 122.820 0.007 0.000 1.969 317 A HA -0.226 4.094 4.320 0.000 0.000 0.218 317 A C 2.381 179.951 177.584 -0.023 0.000 1.169 317 A CA 1.910 54.011 52.037 0.106 0.000 0.635 317 A CB -0.599 18.557 19.000 0.260 0.000 0.810 317 A HN 0.564 nan 8.150 nan 0.000 0.445 318 M N -0.596 118.978 119.600 -0.043 0.000 2.156 318 M HA -0.086 4.394 4.480 0.000 0.000 0.264 318 M C 1.856 178.086 176.300 -0.117 0.000 1.067 318 M CA 1.635 56.904 55.300 -0.052 0.000 1.131 318 M CB -0.089 32.493 32.600 -0.029 0.000 1.368 318 M HN 0.187 nan 8.290 nan 0.000 0.416 319 V N 0.581 120.357 119.914 -0.230 0.000 2.323 319 V HA -0.183 3.937 4.120 0.000 0.000 0.244 319 V C 2.622 178.344 176.094 -0.620 0.000 1.041 319 V CA 1.803 63.851 62.300 -0.421 0.000 1.025 319 V CB -1.322 30.126 31.823 -0.624 0.000 0.656 319 V HN 0.628 nan 8.190 nan 0.000 0.451 320 A N -0.784 121.651 122.820 -0.641 0.000 1.978 320 A HA -0.196 4.124 4.320 0.000 0.000 0.220 320 A C 2.149 179.674 177.584 -0.098 0.000 1.170 320 A CA 2.006 53.800 52.037 -0.404 0.000 0.636 320 A CB -0.484 18.362 19.000 -0.256 0.000 0.810 320 A HN 0.521 nan 8.150 nan 0.000 0.448 321 M N -0.066 119.483 119.600 -0.084 0.000 2.561 321 M HA -0.039 4.441 4.480 0.000 0.000 0.238 321 M C 1.930 178.230 176.300 0.000 0.000 1.131 321 M CA 1.144 56.438 55.300 -0.011 0.000 1.046 321 M CB -0.129 32.474 32.600 0.004 0.000 1.532 321 M HN 0.649 nan 8.290 nan 0.000 0.497 322 T N -1.549 112.995 114.554 -0.017 0.000 3.007 322 T HA -0.123 4.227 4.350 0.000 0.000 0.270 322 T C 1.581 176.313 174.700 0.053 0.000 1.107 322 T CA 1.108 63.218 62.100 0.017 0.000 1.118 322 T CB -0.056 68.822 68.868 0.017 0.000 0.889 322 T HN 0.492 nan 8.240 nan 0.000 0.506 323 K N -0.423 120.025 120.400 0.081 0.000 2.474 323 K HA 0.212 4.532 4.320 0.000 0.000 0.202 323 K C 0.318 176.964 176.600 0.078 0.000 1.248 323 K CA 0.067 56.416 56.287 0.103 0.000 0.946 323 K CB 1.286 33.901 32.500 0.191 0.000 1.102 323 K HN 0.231 nan 8.250 nan 0.000 0.541 324 T N -0.513 114.085 114.554 0.073 0.000 2.894 324 T HA 0.275 4.625 4.350 0.000 0.000 0.309 324 T C -1.095 173.635 174.700 0.050 0.000 1.208 324 T CA -0.531 61.605 62.100 0.059 0.000 1.016 324 T CB 2.073 70.982 68.868 0.068 0.000 1.192 324 T HN 0.169 nan 8.240 nan 0.000 0.491 325 Q N 0.863 120.690 119.800 0.044 0.000 2.127 325 Q HA 0.191 4.531 4.340 0.000 0.000 0.222 325 Q C -0.762 175.264 176.000 0.043 0.000 0.794 325 Q CA -0.477 55.352 55.803 0.043 0.000 1.010 325 Q CB 0.819 29.579 28.738 0.037 0.000 1.170 325 Q HN 0.581 nan 8.270 nan 0.000 0.479 326 D N 0.192 120.617 120.400 0.042 0.000 2.425 326 D HA 0.064 4.704 4.640 0.000 0.000 0.247 326 D C 0.571 176.896 176.300 0.042 0.000 1.147 326 D CA 0.427 54.450 54.000 0.038 0.000 0.879 326 D CB 1.478 42.299 40.800 0.035 0.000 1.179 326 D HN -0.107 nan 8.370 nan 0.000 0.456 327 S N 3.106 118.828 115.700 0.037 0.000 2.406 327 S HA -0.082 4.389 4.470 0.000 0.000 0.228 327 S C 1.655 176.261 174.600 0.009 0.000 1.020 327 S CA 0.671 58.891 58.200 0.034 0.000 0.965 327 S CB 0.117 63.340 63.200 0.039 0.000 0.798 327 S HN 0.511 nan 8.310 nan 0.000 0.488 328 K N 0.978 121.383 120.400 0.008 0.000 2.097 328 K HA -0.008 4.312 4.320 0.000 0.000 0.205 328 K C 2.044 178.652 176.600 0.014 0.000 1.050 328 K CA 0.756 57.041 56.287 -0.003 0.000 0.938 328 K CB -0.042 32.468 32.500 0.017 0.000 0.718 328 K HN 0.215 nan 8.250 nan 0.000 0.442 329 E N 0.909 121.131 120.200 0.036 0.000 2.051 329 E HA -0.177 4.173 4.350 0.000 0.000 0.192 329 E C 2.032 178.675 176.600 0.071 0.000 0.991 329 E CA 0.961 57.395 56.400 0.057 0.000 0.799 329 E CB -0.112 29.624 29.700 0.059 0.000 0.748 329 E HN 0.102 nan 8.360 nan 0.000 0.449 330 L N 1.171 122.437 121.223 0.072 0.000 2.042 330 L HA -0.216 4.124 4.340 0.000 0.000 0.210 330 L C 2.513 179.467 176.870 0.140 0.000 1.076 330 L CA 1.619 56.534 54.840 0.126 0.000 0.749 330 L CB -0.940 41.197 42.059 0.130 0.000 0.893 330 L HN 0.119 nan 8.230 nan 0.000 0.432 331 Q N -0.721 119.057 119.800 -0.037 0.000 2.079 331 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 331 Q C 2.421 178.222 176.000 -0.332 0.000 0.974 331 Q CA 1.430 57.044 55.803 -0.316 0.000 0.840 331 Q CB -0.280 28.134 28.738 -0.539 0.000 0.898 331 Q HN 0.187 nan 8.270 nan 0.000 0.430 332 R N 0.273 120.740 120.500 -0.055 0.000 2.094 332 R HA -0.157 4.183 4.340 0.000 0.000 0.239 332 R C 2.179 178.614 176.300 0.226 0.000 1.137 332 R CA 1.939 58.141 56.100 0.170 0.000 0.943 332 R CB -0.771 29.622 30.300 0.154 0.000 0.850 332 R HN 0.478 nan 8.270 nan 0.000 0.433 333 I N -0.054 120.629 120.570 0.188 0.000 2.264 333 I HA -0.273 3.897 4.170 0.000 0.000 0.248 333 I C 2.009 178.243 176.117 0.194 0.000 1.111 333 I CA 1.226 62.664 61.300 0.230 0.000 1.382 333 I CB -0.295 37.755 38.000 0.083 0.000 1.060 333 I HN 0.064 nan 8.210 nan 0.000 0.418 334 F N -0.634 119.381 119.950 0.108 0.000 2.502 334 F HA -0.125 4.402 4.527 0.000 0.000 0.298 334 F C 1.665 177.580 175.800 0.192 0.000 1.111 334 F CA 0.850 58.918 58.000 0.113 0.000 1.445 334 F CB -0.095 38.887 39.000 -0.031 0.000 1.081 334 F HN 0.150 nan 8.300 nan 0.000 0.558 335 W N 0.011 121.383 121.300 0.119 0.000 3.290 335 W HA 0.139 4.799 4.660 0.000 0.000 0.287 335 W C 1.421 177.901 176.519 -0.065 0.000 1.288 335 W CA 0.169 57.443 57.345 -0.119 0.000 1.725 335 W CB -0.591 28.787 29.460 -0.137 0.000 1.103 335 W HN 0.171 nan 8.180 nan 0.000 0.670 336 E N -2.369 117.992 120.200 0.269 0.000 2.421 336 E HA 0.034 4.384 4.350 0.000 0.000 0.209 336 E C -0.145 176.450 176.600 -0.007 0.000 0.871 336 E CA 0.304 56.758 56.400 0.090 0.000 1.064 336 E CB 0.535 30.258 29.700 0.038 0.000 1.075 336 E HN -0.034 nan 8.360 nan 0.000 0.513 337 Y N 0.000 120.386 120.300 0.143 0.000 2.660 337 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 337 Y CA 0.000 58.213 58.100 0.188 0.000 1.940 337 Y CB 0.000 38.558 38.460 0.163 0.000 1.050 337 Y HN 0.000 nan 8.280 nan 0.000 0.758