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 1jkh_1_A DATA FIRST_RESID 2 DATA SEQUENCE ISPIETVPVK LKPGMDGPKV KQWPLTEEKI KALVEICTEM EKEGKISKIG DATA SEQUENCE PENPYNTPVF AIKKKDSTKW RKLVDFRELN KRTQDFWEVQ LGIPHPAGLK DATA SEQUENCE KKKSVTVLDV GDAYFSVPLD EDFRKYTAFT IPSINNETXX IRYQYNVLPQ DATA SEQUENCE GWKGSPAIFQ SSMTKILEPF RKQNPDIVIC QYMDDLYVGS DLEIGQHRTK DATA SEQUENCE IEELRQHLLR WGLTTPDKKH QKEPPFLWMG YELHPDKWTV QPIVLPEKDS DATA SEQUENCE WTVNDIQKLV GKLNWASQIY PGIKVRQLXK LLRGTKALTE VIPLTEEAEL DATA SEQUENCE ELAENREILK EPVHGVYYDP SKDLIAEIQK QGQGQWTYQI YQEPFKNLKT DATA SEQUENCE GKYARMRGAH TNDVKQLTEA VQKITTESIV IWGKTPKFKL PIQKETWETW DATA SEQUENCE WTEYWQATWI PEWEFVNTPP LVKLWYQLEK EPIVGAETFY VDGAANRETK DATA SEQUENCE LGKAGYVTNR GRQKVVTLTD TTNQKTELQA IYLALQDSGL EVNIVTDSQY DATA SEQUENCE ALGIIQAQPD QSESELVNQI IEQLIKKEKV YLAWVPAHKG IGGNEQVDKL DATA SEQUENCE VSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.180 176.117 0.104 0.000 1.063 2 I CA 0.000 61.359 61.300 0.099 0.000 1.566 2 I CB 0.000 38.069 38.000 0.114 0.000 1.214 3 S N 1.923 117.704 115.700 0.136 0.000 2.603 3 S HA 0.589 5.069 4.470 0.018 0.000 0.268 3 S C -2.167 172.527 174.600 0.157 0.000 1.317 3 S CA -0.463 57.837 58.200 0.166 0.000 1.012 3 S CB 0.548 63.872 63.200 0.206 0.000 0.926 3 S HN 0.768 nan 8.310 nan 0.000 0.539 4 P HA 0.405 nan 4.420 nan 0.000 0.287 4 P C -0.842 176.632 177.300 0.290 0.000 1.835 4 P CA -0.128 63.075 63.100 0.171 0.000 1.281 4 P CB -0.040 31.705 31.700 0.074 0.000 1.750 5 I N 0.145 120.890 120.570 0.291 0.000 2.392 5 I HA 0.377 4.557 4.170 0.018 0.000 0.295 5 I C 0.285 176.484 176.117 0.136 0.000 0.985 5 I CA -0.997 60.453 61.300 0.250 0.000 1.221 5 I CB 1.393 39.471 38.000 0.130 0.000 1.366 5 I HN -0.213 nan 8.210 nan 0.000 0.467 6 E N 4.750 125.016 120.200 0.109 0.000 2.820 6 E HA -0.037 4.323 4.350 0.018 0.000 0.251 6 E C -0.280 176.354 176.600 0.056 0.000 0.944 6 E CA 0.493 56.938 56.400 0.075 0.000 0.955 6 E CB 0.071 29.802 29.700 0.053 0.000 0.904 6 E HN 0.670 nan 8.360 nan 0.000 0.513 7 T N 0.597 115.189 114.554 0.064 0.000 2.802 7 T HA 0.267 4.628 4.350 0.018 0.000 0.305 7 T C 0.262 174.990 174.700 0.047 0.000 1.053 7 T CA -0.923 61.212 62.100 0.059 0.000 1.058 7 T CB 0.887 69.796 68.868 0.069 0.000 0.988 7 T HN 0.179 nan 8.240 nan 0.000 0.539 8 V N 3.851 123.794 119.914 0.048 0.000 2.481 8 V HA 0.394 4.525 4.120 0.018 0.000 0.286 8 V C -1.841 174.288 176.094 0.058 0.000 1.042 8 V CA -2.016 60.312 62.300 0.048 0.000 0.928 8 V CB 1.173 33.027 31.823 0.053 0.000 0.986 8 V HN 0.872 nan 8.190 nan 0.000 0.462 9 P HA 0.224 nan 4.420 nan 0.000 0.275 9 P C -0.774 176.538 177.300 0.019 0.000 1.276 9 P CA 0.140 63.263 63.100 0.039 0.000 0.782 9 P CB 0.987 32.704 31.700 0.028 0.000 0.851 10 V N 4.681 124.591 119.914 -0.007 0.000 2.850 10 V HA 0.586 4.716 4.120 0.018 0.000 0.315 10 V C 0.422 176.477 176.094 -0.064 0.000 1.064 10 V CA -0.606 61.627 62.300 -0.111 0.000 0.979 10 V CB 2.006 33.614 31.823 -0.358 0.000 1.039 10 V HN 0.470 nan 8.190 nan 0.000 0.452 11 K N 1.842 122.194 120.400 -0.080 0.000 2.556 11 K HA 0.627 4.957 4.320 0.018 0.000 0.274 11 K C -1.731 174.906 176.600 0.061 0.000 0.966 11 K CA -0.907 55.405 56.287 0.040 0.000 0.865 11 K CB 2.463 34.962 32.500 -0.002 0.000 1.444 11 K HN 0.369 nan 8.250 nan 0.000 0.433 12 L N 1.971 123.230 121.223 0.061 0.000 2.375 12 L HA 0.303 4.654 4.340 0.018 0.000 0.271 12 L C 0.256 177.135 176.870 0.015 0.000 1.107 12 L CA -0.666 54.204 54.840 0.050 0.000 0.806 12 L CB 0.511 42.542 42.059 -0.046 0.000 1.146 12 L HN 0.371 nan 8.230 nan 0.000 0.447 13 K N 2.725 123.135 120.400 0.017 0.000 2.543 13 K HA -0.031 4.300 4.320 0.018 0.000 0.279 13 K C -2.223 174.383 176.600 0.010 0.000 1.001 13 K CA -1.103 55.183 56.287 -0.002 0.000 1.088 13 K CB -0.346 32.160 32.500 0.011 0.000 0.863 13 K HN 0.272 nan 8.250 nan 0.000 0.488 14 P HA -0.230 nan 4.420 nan 0.000 0.265 14 P C 0.930 178.245 177.300 0.025 0.000 1.167 14 P CA 1.447 64.554 63.100 0.012 0.000 0.760 14 P CB 0.471 32.173 31.700 0.003 0.000 0.783 15 G N 2.287 111.108 108.800 0.034 0.000 5.229 15 G HA2 -0.363 3.608 3.960 0.018 0.000 0.250 15 G HA3 -0.363 3.608 3.960 0.018 0.000 0.250 15 G C 0.468 175.401 174.900 0.056 0.000 1.380 15 G CA 0.351 45.476 45.100 0.042 0.000 0.933 15 G HN 0.545 nan 8.290 nan 0.000 0.731 16 M N 1.345 120.978 119.600 0.055 0.000 2.214 16 M HA 0.340 4.831 4.480 0.018 0.000 0.306 16 M C 0.102 176.460 176.300 0.096 0.000 0.998 16 M CA 1.526 56.869 55.300 0.072 0.000 1.071 16 M CB 0.066 32.707 32.600 0.068 0.000 1.466 16 M HN 0.604 nan 8.290 nan 0.000 0.433 17 D N -0.317 120.162 120.400 0.131 0.000 2.803 17 D HA 0.395 5.046 4.640 0.018 0.000 0.218 17 D C -0.609 175.844 176.300 0.255 0.000 1.245 17 D CA -0.292 53.834 54.000 0.211 0.000 0.821 17 D CB 1.406 42.363 40.800 0.260 0.000 1.626 17 D HN 0.635 nan 8.370 nan 0.000 0.487 18 G N 2.671 111.684 108.800 0.355 0.000 4.464 18 G HA2 0.393 4.363 3.960 0.018 0.000 0.297 18 G HA3 0.393 4.363 3.960 0.018 0.000 0.297 18 G C -2.515 172.683 174.900 0.498 0.000 1.342 18 G CA -1.044 44.270 45.100 0.357 0.000 1.335 18 G HN 0.292 nan 8.290 nan 0.000 0.609 19 P HA 0.565 nan 4.420 nan 0.000 0.305 19 P C -0.607 176.711 177.300 0.031 0.000 1.387 19 P CA -0.411 62.748 63.100 0.097 0.000 0.903 19 P CB 2.843 34.201 31.700 -0.570 0.000 0.979 20 K N 1.108 121.543 120.400 0.058 0.000 4.618 20 K HA 0.048 4.378 4.320 0.018 0.000 0.604 20 K C -0.709 175.920 176.600 0.047 0.000 0.801 20 K CA -0.554 55.755 56.287 0.036 0.000 0.856 20 K CB -0.382 32.143 32.500 0.041 0.000 1.956 20 K HN 0.065 nan 8.250 nan 0.000 0.888 21 V N 4.845 124.792 119.914 0.056 0.000 3.890 21 V HA -0.227 3.904 4.120 0.018 0.000 0.277 21 V C -0.149 175.975 176.094 0.050 0.000 1.288 21 V CA 1.549 63.884 62.300 0.059 0.000 1.306 21 V CB -0.857 31.011 31.823 0.075 0.000 0.824 21 V HN 0.468 nan 8.190 nan 0.000 0.371 22 K N 4.834 125.257 120.400 0.038 0.000 2.336 22 K HA 0.262 4.592 4.320 0.018 0.000 0.262 22 K C 0.112 176.748 176.600 0.061 0.000 0.992 22 K CA -0.514 55.791 56.287 0.031 0.000 0.927 22 K CB 0.498 32.999 32.500 0.001 0.000 0.956 22 K HN 0.689 nan 8.250 nan 0.000 0.495 23 Q N 1.700 121.535 119.800 0.058 0.000 2.311 23 Q HA -0.027 4.323 4.340 0.018 0.000 0.272 23 Q C -1.431 174.666 176.000 0.162 0.000 1.012 23 Q CA 0.029 55.894 55.803 0.103 0.000 0.891 23 Q CB 0.514 29.297 28.738 0.076 0.000 1.201 23 Q HN 0.720 nan 8.270 nan 0.000 0.391 24 W N 8.434 129.776 121.300 0.069 0.000 2.072 24 W HA 0.300 4.971 4.660 0.018 0.000 0.413 24 W C -2.287 174.301 176.519 0.115 0.000 0.865 24 W CA -2.565 54.866 57.345 0.143 0.000 1.579 24 W CB 0.044 29.716 29.460 0.353 0.000 1.720 24 W HN 0.603 nan 8.180 nan 0.000 0.301 25 P HA -0.137 nan 4.420 nan 0.000 0.257 25 P C -0.303 177.152 177.300 0.258 0.000 1.153 25 P CA 1.187 64.388 63.100 0.169 0.000 0.762 25 P CB 0.344 32.080 31.700 0.061 0.000 0.743 26 L N 1.855 123.188 121.223 0.183 0.000 2.304 26 L HA 0.532 4.882 4.340 0.018 0.000 0.268 26 L C 1.416 178.307 176.870 0.036 0.000 1.010 26 L CA -0.942 53.975 54.840 0.128 0.000 0.813 26 L CB 1.109 43.213 42.059 0.076 0.000 1.315 26 L HN 0.281 nan 8.230 nan 0.000 0.445 27 T N -2.796 111.749 114.554 -0.014 0.000 2.616 27 T HA -0.021 4.340 4.350 0.018 0.000 0.327 27 T C 0.914 175.567 174.700 -0.078 0.000 1.049 27 T CA 0.279 62.353 62.100 -0.043 0.000 1.022 27 T CB 0.356 69.185 68.868 -0.065 0.000 1.009 27 T HN 0.857 nan 8.240 nan 0.000 0.535 28 E N -0.706 119.451 120.200 -0.071 0.000 2.285 28 E HA -0.067 4.294 4.350 0.018 0.000 0.194 28 E C 1.936 178.461 176.600 -0.124 0.000 0.997 28 E CA 0.728 57.084 56.400 -0.073 0.000 0.845 28 E CB -0.140 29.535 29.700 -0.042 0.000 0.782 28 E HN 0.853 nan 8.360 nan 0.000 0.491 29 E N 1.409 121.500 120.200 -0.180 0.000 2.112 29 E HA -0.111 4.249 4.350 0.018 0.000 0.190 29 E C 1.809 178.074 176.600 -0.559 0.000 0.979 29 E CA 0.781 57.014 56.400 -0.278 0.000 0.814 29 E CB 0.230 29.800 29.700 -0.217 0.000 0.762 29 E HN 0.179 nan 8.360 nan 0.000 0.460 30 K N 0.229 120.261 120.400 -0.614 0.000 2.044 30 K HA 0.009 4.339 4.320 0.018 0.000 0.204 30 K C 2.170 178.589 176.600 -0.301 0.000 1.049 30 K CA 0.794 56.680 56.287 -0.669 0.000 0.945 30 K CB -0.012 32.176 32.500 -0.520 0.000 0.724 30 K HN 0.163 nan 8.250 nan 0.000 0.440 31 I N 1.212 121.676 120.570 -0.177 0.000 2.423 31 I HA -0.273 3.908 4.170 0.018 0.000 0.254 31 I C 2.075 178.155 176.117 -0.062 0.000 1.151 31 I CA 1.159 62.415 61.300 -0.074 0.000 1.421 31 I CB 0.005 37.981 38.000 -0.041 0.000 1.079 31 I HN 0.032 nan 8.210 nan 0.000 0.431 32 K N 0.659 120.999 120.400 -0.100 0.000 2.361 32 K HA 0.221 4.552 4.320 0.018 0.000 0.194 32 K C 1.557 178.121 176.600 -0.059 0.000 1.032 32 K CA 0.546 56.797 56.287 -0.061 0.000 1.048 32 K CB 0.200 32.668 32.500 -0.053 0.000 0.842 32 K HN 0.162 nan 8.250 nan 0.000 0.526 33 A N -0.040 122.704 122.820 -0.126 0.000 2.251 33 A HA 0.189 4.519 4.320 0.018 0.000 0.209 33 A C 1.365 178.950 177.584 0.001 0.000 1.187 33 A CA 0.461 52.457 52.037 -0.068 0.000 0.823 33 A CB -0.209 18.647 19.000 -0.239 0.000 0.846 33 A HN 0.248 nan 8.150 nan 0.000 0.486 34 L N -2.109 119.105 121.223 -0.014 0.000 2.685 34 L HA 0.094 4.444 4.340 0.018 0.000 0.235 34 L C 2.013 178.902 176.870 0.032 0.000 1.070 34 L CA 0.191 55.046 54.840 0.025 0.000 0.888 34 L CB 0.135 42.222 42.059 0.046 0.000 1.203 34 L HN 0.134 nan 8.230 nan 0.000 0.499 35 V N 0.757 120.689 119.914 0.030 0.000 2.427 35 V HA -0.259 3.871 4.120 0.018 0.000 0.248 35 V C 2.355 178.466 176.094 0.029 0.000 1.051 35 V CA 2.144 64.474 62.300 0.050 0.000 1.048 35 V CB -0.063 31.780 31.823 0.034 0.000 0.666 35 V HN 0.497 nan 8.190 nan 0.000 0.456 36 E N 0.433 120.642 120.200 0.014 0.000 2.004 36 E HA -0.181 4.179 4.350 0.018 0.000 0.192 36 E C 2.222 178.815 176.600 -0.012 0.000 0.987 36 E CA 1.649 58.054 56.400 0.008 0.000 0.822 36 E CB -0.304 29.407 29.700 0.018 0.000 0.779 36 E HN 0.481 nan 8.360 nan 0.000 0.458 37 I N 1.102 121.666 120.570 -0.010 0.000 2.182 37 I HA -0.443 3.737 4.170 0.018 0.000 0.248 37 I C 2.638 178.699 176.117 -0.093 0.000 1.073 37 I CA 1.219 62.496 61.300 -0.037 0.000 1.335 37 I CB -0.457 37.531 38.000 -0.020 0.000 1.031 37 I HN 0.441 nan 8.210 nan 0.000 0.420 38 C N 0.212 119.439 119.300 -0.122 0.000 2.453 38 C HA -0.141 4.329 4.460 0.018 0.000 0.277 38 C C 2.991 177.854 174.990 -0.212 0.000 1.262 38 C CA 1.582 60.436 59.018 -0.273 0.000 1.718 38 C CB -1.121 26.363 27.740 -0.425 0.000 2.031 38 C HN 0.525 nan 8.230 nan 0.000 0.480 39 T N 0.627 115.135 114.554 -0.077 0.000 2.778 39 T HA -0.224 4.136 4.350 0.018 0.000 0.269 39 T C 1.507 176.185 174.700 -0.038 0.000 1.050 39 T CA 1.978 64.069 62.100 -0.015 0.000 1.137 39 T CB -0.274 68.602 68.868 0.012 0.000 0.860 39 T HN 0.664 nan 8.240 nan 0.000 0.468 40 E N 1.473 121.636 120.200 -0.061 0.000 1.996 40 E HA -0.071 4.289 4.350 0.018 0.000 0.197 40 E C 2.195 178.748 176.600 -0.078 0.000 1.002 40 E CA 1.326 57.690 56.400 -0.061 0.000 0.840 40 E CB -0.494 29.166 29.700 -0.067 0.000 0.786 40 E HN 0.404 nan 8.360 nan 0.000 0.469 41 M N 0.383 119.908 119.600 -0.124 0.000 2.103 41 M HA -0.300 4.190 4.480 0.018 0.000 0.255 41 M C 2.430 178.676 176.300 -0.090 0.000 1.074 41 M CA 2.337 57.554 55.300 -0.138 0.000 1.090 41 M CB -0.650 31.823 32.600 -0.212 0.000 1.325 41 M HN 0.331 nan 8.290 nan 0.000 0.403 42 E N 0.803 120.944 120.200 -0.097 0.000 2.108 42 E HA -0.278 4.082 4.350 0.018 0.000 0.203 42 E C 1.792 178.393 176.600 0.002 0.000 1.022 42 E CA 1.923 58.310 56.400 -0.022 0.000 0.823 42 E CB 0.033 29.752 29.700 0.031 0.000 0.744 42 E HN 0.517 nan 8.360 nan 0.000 0.456 43 K N 0.137 120.532 120.400 -0.008 0.000 2.001 43 K HA -0.129 4.201 4.320 0.018 0.000 0.208 43 K C 2.165 178.766 176.600 0.001 0.000 1.048 43 K CA 1.487 57.774 56.287 0.000 0.000 0.932 43 K CB -0.214 32.283 32.500 -0.005 0.000 0.715 43 K HN 0.206 nan 8.250 nan 0.000 0.437 44 E N -0.200 119.993 120.200 -0.011 0.000 2.393 44 E HA -0.170 4.190 4.350 0.018 0.000 0.201 44 E C 0.980 177.591 176.600 0.018 0.000 1.025 44 E CA 0.722 57.121 56.400 -0.002 0.000 0.856 44 E CB -0.139 29.549 29.700 -0.020 0.000 0.771 44 E HN 0.621 nan 8.360 nan 0.000 0.526 45 G N 0.597 109.410 108.800 0.022 0.000 2.176 45 G HA2 -0.321 3.650 3.960 0.018 0.000 0.232 45 G HA3 -0.321 3.650 3.960 0.018 0.000 0.232 45 G C 0.787 175.727 174.900 0.068 0.000 0.986 45 G CA 0.538 45.665 45.100 0.044 0.000 0.643 45 G HN 0.233 nan 8.290 nan 0.000 0.522 46 K N 0.039 120.474 120.400 0.057 0.000 1.965 46 K HA 0.224 4.555 4.320 0.018 0.000 0.214 46 K C 1.753 178.420 176.600 0.111 0.000 1.042 46 K CA 1.483 57.836 56.287 0.109 0.000 0.950 46 K CB -0.141 32.382 32.500 0.039 0.000 0.733 46 K HN 0.743 nan 8.250 nan 0.000 0.441 47 I N -2.330 118.240 120.570 -0.001 0.000 2.797 47 I HA 0.303 4.484 4.170 0.018 0.000 0.310 47 I C -0.305 175.840 176.117 0.047 0.000 0.990 47 I CA -0.670 60.606 61.300 -0.039 0.000 1.228 47 I CB 1.826 39.693 38.000 -0.222 0.000 1.406 47 I HN -0.154 nan 8.210 nan 0.000 0.534 48 S N 2.516 118.278 115.700 0.104 0.000 2.789 48 S HA 0.236 4.717 4.470 0.018 0.000 0.286 48 S C -0.521 174.160 174.600 0.134 0.000 1.153 48 S CA -0.817 57.450 58.200 0.112 0.000 1.084 48 S CB 0.587 63.827 63.200 0.066 0.000 1.036 48 S HN 0.711 nan 8.310 nan 0.000 0.484 49 K N 4.309 124.803 120.400 0.158 0.000 2.440 49 K HA 0.003 4.334 4.320 0.018 0.000 0.275 49 K C 0.036 176.533 176.600 -0.171 0.000 1.082 49 K CA 0.348 56.541 56.287 -0.157 0.000 1.135 49 K CB 0.061 32.458 32.500 -0.170 0.000 0.864 49 K HN 0.542 nan 8.250 nan 0.000 0.479 50 I N 2.633 123.057 120.570 -0.243 0.000 4.030 50 I HA 0.592 4.773 4.170 0.018 0.000 0.248 50 I C 1.102 177.108 176.117 -0.185 0.000 1.284 50 I CA 0.763 61.965 61.300 -0.164 0.000 1.223 50 I CB 1.658 39.586 38.000 -0.119 0.000 1.446 50 I HN 0.801 nan 8.210 nan 0.000 0.519 51 G N -0.153 108.566 108.800 -0.134 0.000 3.465 51 G HA2 -0.133 3.837 3.960 0.018 0.000 0.196 51 G HA3 -0.133 3.837 3.960 0.018 0.000 0.196 51 G C -1.178 173.672 174.900 -0.083 0.000 1.170 51 G CA 0.227 45.256 45.100 -0.119 0.000 0.887 51 G HN 0.479 nan 8.290 nan 0.000 0.444 52 P HA -0.107 nan 4.420 nan 0.000 0.232 52 P C 0.088 177.360 177.300 -0.047 0.000 1.135 52 P CA 2.196 65.264 63.100 -0.054 0.000 0.969 52 P CB -0.119 31.553 31.700 -0.048 0.000 0.777 53 E N -2.817 117.356 120.200 -0.045 0.000 2.777 53 E HA 0.304 4.664 4.350 0.018 0.000 0.375 53 E C -0.814 175.771 176.600 -0.025 0.000 1.093 53 E CA -0.313 56.065 56.400 -0.036 0.000 0.755 53 E CB -0.055 29.628 29.700 -0.029 0.000 1.595 53 E HN -0.032 nan 8.360 nan 0.000 0.380 54 N N 2.736 121.420 118.700 -0.025 0.000 2.594 54 N HA 0.186 4.936 4.740 0.018 0.000 0.280 54 N C -2.176 173.326 175.510 -0.013 0.000 1.156 54 N CA -1.461 51.604 53.050 0.025 0.000 0.831 54 N CB 1.800 40.295 38.487 0.014 0.000 1.379 54 N HN 0.154 nan 8.380 nan 0.000 0.536 55 P HA 0.066 nan 4.420 nan 0.000 0.235 55 P C -0.184 176.956 177.300 -0.266 0.000 1.177 55 P CA 0.407 63.352 63.100 -0.259 0.000 0.785 55 P CB 0.303 31.756 31.700 -0.412 0.000 0.885 56 Y N 1.024 121.303 120.300 -0.035 0.000 2.326 56 Y HA 0.417 4.977 4.550 0.018 0.000 0.333 56 Y C 1.214 177.121 175.900 0.012 0.000 1.240 56 Y CA -0.200 57.903 58.100 0.004 0.000 1.365 56 Y CB 0.391 38.857 38.460 0.009 0.000 1.289 56 Y HN -0.073 nan 8.280 nan 0.000 0.548 57 N N 0.150 118.962 118.700 0.187 0.000 2.521 57 N HA 0.159 4.910 4.740 0.018 0.000 0.269 57 N C -1.932 173.648 175.510 0.117 0.000 1.079 57 N CA -0.271 52.856 53.050 0.129 0.000 0.980 57 N CB 1.859 40.383 38.487 0.062 0.000 1.667 57 N HN 0.643 nan 8.380 nan 0.000 0.498 58 T N 3.460 118.086 114.554 0.120 0.000 2.855 58 T HA 0.556 4.916 4.350 0.018 0.000 0.281 58 T C -2.632 172.060 174.700 -0.014 0.000 1.007 58 T CA -1.123 60.979 62.100 0.003 0.000 1.009 58 T CB 1.948 70.701 68.868 -0.192 0.000 0.983 58 T HN 0.373 nan 8.240 nan 0.000 0.455 59 P HA 0.262 nan 4.420 nan 0.000 0.281 59 P C -0.571 176.470 177.300 -0.433 0.000 1.252 59 P CA -0.313 62.664 63.100 -0.204 0.000 0.778 59 P CB 1.063 32.635 31.700 -0.213 0.000 0.895 60 V N 5.532 125.303 119.914 -0.239 0.000 2.617 60 V HA 0.504 4.634 4.120 0.018 0.000 0.298 60 V C -0.711 175.265 176.094 -0.197 0.000 1.048 60 V CA -0.284 61.877 62.300 -0.232 0.000 0.964 60 V CB 0.346 32.192 31.823 0.038 0.000 1.004 60 V HN 0.308 nan 8.190 nan 0.000 0.466 61 F N 3.192 123.114 119.950 -0.047 0.000 2.618 61 F HA 0.871 5.409 4.527 0.017 0.000 0.332 61 F C 0.319 176.111 175.800 -0.013 0.000 1.061 61 F CA -1.055 56.901 58.000 -0.072 0.000 0.974 61 F CB 1.956 40.877 39.000 -0.131 0.000 1.310 61 F HN 0.575 nan 8.300 nan 0.000 0.491 62 A N 2.041 125.005 122.820 0.240 0.000 2.411 62 A HA 0.775 5.105 4.320 0.018 0.000 0.285 62 A C -1.452 176.359 177.584 0.379 0.000 1.129 62 A CA -0.311 51.889 52.037 0.272 0.000 0.736 62 A CB 0.236 19.307 19.000 0.118 0.000 1.186 62 A HN 0.465 nan 8.150 nan 0.000 0.445 63 I N 1.055 121.804 120.570 0.298 0.000 2.562 63 I HA 0.386 4.567 4.170 0.018 0.000 0.301 63 I C 0.381 176.503 176.117 0.008 0.000 1.003 63 I CA -0.780 60.608 61.300 0.147 0.000 1.127 63 I CB 1.960 39.986 38.000 0.044 0.000 1.304 63 I HN 0.593 nan 8.210 nan 0.000 0.446 64 K N 5.338 125.606 120.400 -0.219 0.000 2.315 64 K HA -0.009 4.322 4.320 0.018 0.000 0.281 64 K C 0.100 176.546 176.600 -0.257 0.000 1.086 64 K CA 0.192 56.202 56.287 -0.462 0.000 1.042 64 K CB -0.077 32.179 32.500 -0.407 0.000 0.949 64 K HN 0.469 nan 8.250 nan 0.000 0.450 65 K N 4.458 124.718 120.400 -0.233 0.000 2.511 65 K HA -0.078 4.253 4.320 0.018 0.000 0.280 65 K C -0.046 176.476 176.600 -0.130 0.000 1.008 65 K CA -0.187 56.024 56.287 -0.126 0.000 1.050 65 K CB 0.474 32.917 32.500 -0.095 0.000 0.889 65 K HN 0.581 nan 8.250 nan 0.000 0.484 66 K N 4.590 124.937 120.400 -0.089 0.000 2.404 66 K HA -0.188 4.142 4.320 0.018 0.000 0.271 66 K C -0.120 176.431 176.600 -0.081 0.000 1.130 66 K CA 1.504 57.743 56.287 -0.080 0.000 1.181 66 K CB -0.115 32.351 32.500 -0.055 0.000 0.840 66 K HN 0.970 nan 8.250 nan 0.000 0.483 67 D N 1.137 121.482 120.400 -0.091 0.000 2.911 67 D HA -0.174 4.477 4.640 0.018 0.000 0.199 67 D C -1.228 175.015 176.300 -0.095 0.000 1.041 67 D CA 1.709 55.660 54.000 -0.082 0.000 1.013 67 D CB -1.095 39.670 40.800 -0.058 0.000 1.093 67 D HN 0.570 nan 8.370 nan 0.000 0.431 68 S N -0.882 114.741 115.700 -0.128 0.000 2.509 68 S HA 0.512 4.993 4.470 0.018 0.000 0.297 68 S C 0.824 175.296 174.600 -0.214 0.000 1.118 68 S CA -0.134 57.982 58.200 -0.140 0.000 1.074 68 S CB 1.891 65.018 63.200 -0.121 0.000 1.038 68 S HN 0.220 nan 8.310 nan 0.000 0.498 69 T N 1.648 116.105 114.554 -0.162 0.000 3.129 69 T HA 0.107 4.467 4.350 0.018 0.000 0.251 69 T C 0.638 175.234 174.700 -0.174 0.000 1.117 69 T CA 0.464 62.459 62.100 -0.175 0.000 1.034 69 T CB -0.014 68.812 68.868 -0.069 0.000 0.968 69 T HN 0.360 nan 8.240 nan 0.000 0.526 70 K N 0.416 120.731 120.400 -0.142 0.000 2.098 70 K HA 0.320 4.650 4.320 0.018 0.000 0.261 70 K C -1.210 175.311 176.600 -0.131 0.000 0.987 70 K CA -0.710 55.562 56.287 -0.024 0.000 0.916 70 K CB 0.751 33.251 32.500 0.000 0.000 1.039 70 K HN 0.087 nan 8.250 nan 0.000 0.455 71 W N 1.758 123.055 121.300 -0.004 0.000 2.516 71 W HA 0.416 5.087 4.660 0.018 0.000 0.343 71 W C 0.061 176.578 176.519 -0.004 0.000 1.094 71 W CA -0.410 56.933 57.345 -0.003 0.000 1.250 71 W CB 1.053 30.515 29.460 0.004 0.000 1.308 71 W HN 0.401 nan 8.180 nan 0.000 0.588 72 R N 2.253 122.895 120.500 0.236 0.000 2.686 72 R HA 0.429 4.780 4.340 0.018 0.000 0.286 72 R C -0.851 175.544 176.300 0.157 0.000 0.969 72 R CA -1.130 55.053 56.100 0.138 0.000 0.898 72 R CB 1.200 31.538 30.300 0.063 0.000 1.183 72 R HN 0.555 nan 8.270 nan 0.000 0.456 73 K N 2.656 123.119 120.400 0.104 0.000 2.123 73 K HA 0.688 5.019 4.320 0.018 0.000 0.248 73 K C -1.272 175.373 176.600 0.075 0.000 0.969 73 K CA -0.831 55.506 56.287 0.084 0.000 0.882 73 K CB 1.525 34.042 32.500 0.028 0.000 1.080 73 K HN 0.330 nan 8.250 nan 0.000 0.441 74 L N 1.404 122.661 121.223 0.057 0.000 2.466 74 L HA 0.486 4.836 4.340 0.018 0.000 0.258 74 L C -1.916 174.910 176.870 -0.074 0.000 0.973 74 L CA -0.632 54.242 54.840 0.057 0.000 0.826 74 L CB 2.606 44.737 42.059 0.120 0.000 1.372 74 L HN 0.582 nan 8.230 nan 0.000 0.409 75 V N 2.526 122.374 119.914 -0.110 0.000 2.483 75 V HA 0.379 4.510 4.120 0.018 0.000 0.297 75 V C -0.924 174.915 176.094 -0.424 0.000 1.027 75 V CA -0.639 61.411 62.300 -0.415 0.000 0.855 75 V CB 1.573 33.003 31.823 -0.655 0.000 0.995 75 V HN 0.659 nan 8.190 nan 0.000 0.424 76 D N 3.705 123.840 120.400 -0.442 0.000 2.545 76 D HA 0.217 4.868 4.640 0.018 0.000 0.227 76 D C 0.676 176.852 176.300 -0.206 0.000 1.150 76 D CA 0.244 54.104 54.000 -0.233 0.000 1.046 76 D CB 0.083 40.757 40.800 -0.210 0.000 1.098 76 D HN 0.488 nan 8.370 nan 0.000 0.502 77 F N 0.807 120.802 119.950 0.076 0.000 2.802 77 F HA 0.044 4.581 4.527 0.017 0.000 0.300 77 F C 2.132 178.017 175.800 0.141 0.000 1.168 77 F CA -0.112 57.970 58.000 0.137 0.000 1.433 77 F CB 0.050 39.167 39.000 0.194 0.000 1.115 77 F HN 0.116 nan 8.300 nan 0.000 0.582 78 R N 0.401 121.044 120.500 0.238 0.000 2.234 78 R HA -0.273 4.078 4.340 0.018 0.000 0.262 78 R C 1.885 178.291 176.300 0.177 0.000 1.150 78 R CA 1.975 58.182 56.100 0.179 0.000 0.981 78 R CB -0.669 29.710 30.300 0.131 0.000 0.899 78 R HN 0.358 nan 8.270 nan 0.000 0.458 79 E N 0.633 120.938 120.200 0.175 0.000 2.021 79 E HA -0.114 4.247 4.350 0.018 0.000 0.189 79 E C 2.054 178.785 176.600 0.218 0.000 0.980 79 E CA 0.607 57.108 56.400 0.169 0.000 0.803 79 E CB -0.295 29.493 29.700 0.146 0.000 0.766 79 E HN 0.113 nan 8.360 nan 0.000 0.449 80 L N 2.506 123.901 121.223 0.287 0.000 2.064 80 L HA -0.261 4.090 4.340 0.018 0.000 0.216 80 L C 1.561 178.657 176.870 0.378 0.000 1.077 80 L CA 1.890 56.946 54.840 0.360 0.000 0.766 80 L CB -0.926 41.441 42.059 0.513 0.000 0.890 80 L HN 0.043 nan 8.230 nan 0.000 0.435 81 N N 0.666 119.582 118.700 0.360 0.000 2.120 81 N HA -0.212 4.538 4.740 0.018 0.000 0.188 81 N C 1.625 177.236 175.510 0.168 0.000 1.024 81 N CA 1.902 55.104 53.050 0.253 0.000 0.852 81 N CB -0.430 38.154 38.487 0.162 0.000 1.003 81 N HN 0.674 nan 8.380 nan 0.000 0.424 82 K N 0.548 121.037 120.400 0.149 0.000 2.515 82 K HA 0.041 4.372 4.320 0.018 0.000 0.196 82 K C 1.191 177.857 176.600 0.110 0.000 1.038 82 K CA 0.976 57.327 56.287 0.107 0.000 0.967 82 K CB 0.072 32.629 32.500 0.094 0.000 0.780 82 K HN 0.095 nan 8.250 nan 0.000 0.483 83 R N 0.497 121.088 120.500 0.151 0.000 2.397 83 R HA 0.134 4.484 4.340 0.018 0.000 0.241 83 R C -0.287 176.108 176.300 0.159 0.000 0.914 83 R CA -0.046 56.138 56.100 0.140 0.000 1.071 83 R CB 0.840 31.234 30.300 0.156 0.000 1.116 83 R HN 0.040 nan 8.270 nan 0.000 0.524 84 T N 2.463 117.139 114.554 0.204 0.000 2.845 84 T HA 0.089 4.449 4.350 0.018 0.000 0.288 84 T C 0.087 174.824 174.700 0.062 0.000 0.980 84 T CA -0.560 61.690 62.100 0.251 0.000 1.071 84 T CB 1.513 70.618 68.868 0.393 0.000 0.941 84 T HN 0.230 nan 8.240 nan 0.000 0.487 85 Q N 2.266 122.030 119.800 -0.060 0.000 2.523 85 Q HA 0.048 4.399 4.340 0.018 0.000 0.283 85 Q C -0.935 174.809 176.000 -0.426 0.000 1.140 85 Q CA 0.051 55.698 55.803 -0.261 0.000 0.981 85 Q CB 0.220 28.719 28.738 -0.398 0.000 1.310 85 Q HN 0.446 nan 8.270 nan 0.000 0.483 86 D N 0.554 120.726 120.400 -0.381 0.000 2.255 86 D HA 0.379 5.029 4.640 0.018 0.000 0.249 86 D C -1.123 174.882 176.300 -0.493 0.000 1.078 86 D CA -0.095 53.735 54.000 -0.283 0.000 0.896 86 D CB 0.576 41.304 40.800 -0.120 0.000 1.194 86 D HN 0.330 nan 8.370 nan 0.000 0.429 87 F N 0.344 120.234 119.950 -0.100 0.000 2.572 87 F HA 0.368 4.906 4.527 0.017 0.000 0.342 87 F C 0.003 175.825 175.800 0.037 0.000 1.064 87 F CA -1.157 56.808 58.000 -0.057 0.000 1.008 87 F CB 0.695 39.604 39.000 -0.151 0.000 1.303 87 F HN 0.284 nan 8.300 nan 0.000 0.492 88 W N 3.255 124.610 121.300 0.092 0.000 2.419 88 W HA 0.222 4.893 4.660 0.017 0.000 0.312 88 W C -0.348 176.176 176.519 0.008 0.000 1.323 88 W CA -0.964 56.392 57.345 0.019 0.000 1.293 88 W CB 0.544 30.005 29.460 0.002 0.000 1.324 88 W HN 0.658 nan 8.180 nan 0.000 0.512 89 E N 1.915 121.681 120.200 -0.724 0.000 2.708 89 E HA -0.110 4.251 4.350 0.018 0.000 0.260 89 E C 0.931 177.156 176.600 -0.625 0.000 0.937 89 E CA 0.223 56.240 56.400 -0.640 0.000 0.953 89 E CB 0.350 29.656 29.700 -0.655 0.000 0.915 89 E HN 0.351 nan 8.360 nan 0.000 0.487 90 V N -0.483 119.228 119.914 -0.338 0.000 3.186 90 V HA -0.193 3.938 4.120 0.018 0.000 0.270 90 V C 0.558 176.538 176.094 -0.191 0.000 1.149 90 V CA 0.963 63.130 62.300 -0.222 0.000 1.160 90 V CB -1.178 30.543 31.823 -0.169 0.000 0.758 90 V HN 0.799 nan 8.190 nan 0.000 0.516 91 Q N -0.300 119.347 119.800 -0.255 0.000 2.207 91 Q HA -0.100 4.251 4.340 0.018 0.000 0.273 91 Q C -0.292 175.652 176.000 -0.094 0.000 0.995 91 Q CA 0.206 55.909 55.803 -0.166 0.000 0.561 91 Q CB -1.174 27.524 28.738 -0.066 0.000 0.672 91 Q HN 0.468 nan 8.270 nan 0.000 0.320 92 L N 1.865 123.032 121.223 -0.094 0.000 2.611 92 L HA 0.244 4.595 4.340 0.018 0.000 0.229 92 L C 1.149 178.022 176.870 0.006 0.000 1.137 92 L CA 1.483 56.296 54.840 -0.044 0.000 0.901 92 L CB -0.018 42.001 42.059 -0.066 0.000 1.098 92 L HN 0.550 nan 8.230 nan 0.000 0.456 93 G N 2.129 110.935 108.800 0.010 0.000 2.356 93 G HA2 0.409 4.379 3.960 0.018 0.000 0.300 93 G HA3 0.409 4.379 3.960 0.018 0.000 0.300 93 G C 0.152 175.100 174.900 0.080 0.000 1.107 93 G CA -0.267 44.852 45.100 0.031 0.000 0.960 93 G HN 0.127 nan 8.290 nan 0.000 0.418 94 I N 1.465 122.103 120.570 0.113 0.000 2.392 94 I HA 0.500 4.680 4.170 0.018 0.000 0.295 94 I C -2.360 173.862 176.117 0.176 0.000 0.985 94 I CA -2.996 58.417 61.300 0.189 0.000 1.221 94 I CB 1.009 39.138 38.000 0.216 0.000 1.366 94 I HN 0.138 nan 8.210 nan 0.000 0.467 95 P HA 0.018 nan 4.420 nan 0.000 0.263 95 P C -0.976 176.404 177.300 0.134 0.000 1.168 95 P CA 0.776 63.907 63.100 0.051 0.000 0.759 95 P CB 0.122 31.755 31.700 -0.112 0.000 0.782 96 H N 3.262 122.260 119.070 -0.120 0.000 2.469 96 H HA 0.279 4.845 4.556 0.017 0.000 0.342 96 H C -1.619 173.518 175.328 -0.318 0.000 1.115 96 H CA -1.994 53.961 56.048 -0.156 0.000 1.204 96 H CB 1.312 30.949 29.762 -0.208 0.000 1.492 96 H HN 0.254 nan 8.280 nan 0.000 0.499 97 P HA -0.322 nan 4.420 nan 0.000 0.219 97 P C 0.995 178.170 177.300 -0.209 0.000 1.158 97 P CA 2.648 65.379 63.100 -0.615 0.000 0.895 97 P CB 0.009 30.941 31.700 -1.281 0.000 0.792 98 A N -0.861 121.870 122.820 -0.149 0.000 2.032 98 A HA -0.131 4.199 4.320 0.018 0.000 0.221 98 A C 2.326 180.056 177.584 0.243 0.000 1.165 98 A CA 2.074 54.224 52.037 0.188 0.000 0.645 98 A CB -1.640 17.506 19.000 0.243 0.000 0.807 98 A HN 0.359 nan 8.150 nan 0.000 0.453 99 G N -1.202 107.549 108.800 -0.083 0.000 2.838 99 G HA2 0.332 4.303 3.960 0.018 0.000 0.210 99 G HA3 0.332 4.303 3.960 0.018 0.000 0.210 99 G C 0.580 175.515 174.900 0.059 0.000 1.153 99 G CA -0.317 44.684 45.100 -0.164 0.000 0.778 99 G HN 0.401 nan 8.290 nan 0.000 0.539 100 L N 0.517 121.749 121.223 0.015 0.000 2.467 100 L HA 0.276 4.627 4.340 0.018 0.000 0.270 100 L C 0.079 176.966 176.870 0.029 0.000 1.205 100 L CA 0.001 54.765 54.840 -0.127 0.000 0.828 100 L CB 0.734 42.499 42.059 -0.490 0.000 1.101 100 L HN 0.014 nan 8.230 nan 0.000 0.479 101 K N 1.794 122.164 120.400 -0.049 0.000 2.138 101 K HA 0.298 4.628 4.320 0.018 0.000 0.263 101 K C -0.507 176.066 176.600 -0.046 0.000 0.965 101 K CA -0.826 55.493 56.287 0.054 0.000 0.868 101 K CB 1.581 34.109 32.500 0.046 0.000 1.083 101 K HN 0.301 nan 8.250 nan 0.000 0.443 102 K N 2.389 122.865 120.400 0.126 0.000 2.448 102 K HA 0.004 4.334 4.320 0.018 0.000 0.278 102 K C -0.491 176.145 176.600 0.059 0.000 1.009 102 K CA 0.347 56.742 56.287 0.180 0.000 0.995 102 K CB 0.456 33.102 32.500 0.243 0.000 0.917 102 K HN 0.260 nan 8.250 nan 0.000 0.481 103 K N 3.262 123.690 120.400 0.047 0.000 2.400 103 K HA 0.248 4.578 4.320 0.018 0.000 0.246 103 K C 0.156 176.769 176.600 0.021 0.000 0.995 103 K CA -0.717 55.579 56.287 0.015 0.000 0.840 103 K CB 1.521 34.011 32.500 -0.018 0.000 1.293 103 K HN 0.482 nan 8.250 nan 0.000 0.445 104 K N 0.287 120.678 120.400 -0.015 0.000 2.202 104 K HA 0.157 4.487 4.320 0.018 0.000 0.201 104 K C 0.001 176.554 176.600 -0.079 0.000 1.051 104 K CA 0.607 56.879 56.287 -0.026 0.000 0.977 104 K CB 0.442 32.930 32.500 -0.021 0.000 0.792 104 K HN 0.408 nan 8.250 nan 0.000 0.469 105 S N 0.277 115.860 115.700 -0.195 0.000 2.549 105 S HA 0.510 4.991 4.470 0.018 0.000 0.280 105 S C -1.055 173.357 174.600 -0.312 0.000 1.109 105 S CA -0.901 57.091 58.200 -0.346 0.000 0.905 105 S CB 2.783 65.525 63.200 -0.763 0.000 1.081 105 S HN -0.144 nan 8.310 nan 0.000 0.477 106 V N 1.771 121.643 119.914 -0.070 0.000 2.760 106 V HA 0.746 4.876 4.120 0.018 0.000 0.309 106 V C -0.509 175.775 176.094 0.318 0.000 1.077 106 V CA -0.511 61.884 62.300 0.158 0.000 0.910 106 V CB 2.284 34.282 31.823 0.292 0.000 1.008 106 V HN 0.968 nan 8.190 nan 0.000 0.424 107 T N 2.587 117.322 114.554 0.301 0.000 2.903 107 T HA 0.641 5.001 4.350 0.018 0.000 0.299 107 T C -1.271 173.398 174.700 -0.051 0.000 1.093 107 T CA -0.564 61.668 62.100 0.220 0.000 1.002 107 T CB 2.228 71.234 68.868 0.229 0.000 1.127 107 T HN 0.603 nan 8.240 nan 0.000 0.488 108 V N 3.212 122.989 119.914 -0.229 0.000 2.443 108 V HA 0.604 4.734 4.120 0.018 0.000 0.293 108 V C -1.697 174.213 176.094 -0.308 0.000 1.021 108 V CA -0.842 61.130 62.300 -0.546 0.000 0.848 108 V CB 1.122 32.288 31.823 -1.095 0.000 0.998 108 V HN 0.667 nan 8.190 nan 0.000 0.424 109 L N 6.609 127.681 121.223 -0.252 0.000 2.264 109 L HA 0.480 4.831 4.340 0.018 0.000 0.287 109 L C 0.316 177.104 176.870 -0.137 0.000 1.039 109 L CA 0.235 54.990 54.840 -0.142 0.000 0.829 109 L CB 1.207 43.207 42.059 -0.098 0.000 1.211 109 L HN 0.709 nan 8.230 nan 0.000 0.427 110 D N 3.298 123.632 120.400 -0.110 0.000 2.422 110 D HA 0.014 4.665 4.640 0.018 0.000 0.227 110 D C 1.206 177.473 176.300 -0.055 0.000 1.190 110 D CA -0.172 53.777 54.000 -0.086 0.000 0.905 110 D CB 1.328 42.082 40.800 -0.078 0.000 1.034 110 D HN 0.423 nan 8.370 nan 0.000 0.507 111 V N 2.668 122.564 119.914 -0.030 0.000 3.078 111 V HA 0.046 4.177 4.120 0.018 0.000 0.265 111 V C 1.896 177.939 176.094 -0.084 0.000 1.122 111 V CA 1.237 63.534 62.300 -0.005 0.000 1.141 111 V CB -0.923 30.971 31.823 0.119 0.000 0.735 111 V HN 0.658 nan 8.190 nan 0.000 0.498 112 G N 2.506 111.227 108.800 -0.132 0.000 3.181 112 G HA2 -0.521 3.449 3.960 0.018 0.000 0.292 112 G HA3 -0.521 3.449 3.960 0.018 0.000 0.292 112 G C 0.547 175.278 174.900 -0.282 0.000 0.965 112 G CA 1.558 46.535 45.100 -0.204 0.000 0.846 112 G HN 1.067 nan 8.290 nan 0.000 1.096 113 D N 1.700 122.005 120.400 -0.158 0.000 2.821 113 D HA 0.464 5.114 4.640 0.018 0.000 0.224 113 D C 1.183 177.426 176.300 -0.093 0.000 1.071 113 D CA 1.157 55.103 54.000 -0.091 0.000 1.182 113 D CB -0.141 40.663 40.800 0.006 0.000 1.161 113 D HN 0.601 nan 8.370 nan 0.000 0.449 114 A N 0.029 122.673 122.820 -0.295 0.000 2.014 114 A HA 0.036 4.366 4.320 0.018 0.000 0.210 114 A C 1.774 179.257 177.584 -0.170 0.000 1.188 114 A CA -0.040 51.836 52.037 -0.269 0.000 0.731 114 A CB -0.713 17.899 19.000 -0.646 0.000 0.858 114 A HN 0.505 nan 8.150 nan 0.000 0.464 115 Y N -1.283 118.705 120.300 -0.521 0.000 2.165 115 Y HA -0.265 4.295 4.550 0.017 0.000 0.286 115 Y C 1.780 177.491 175.900 -0.316 0.000 1.155 115 Y CA 0.959 58.773 58.100 -0.476 0.000 1.164 115 Y CB -0.309 37.743 38.460 -0.680 0.000 0.978 115 Y HN 0.353 nan 8.280 nan 0.000 0.513 116 F N -1.055 118.952 119.950 0.095 0.000 2.802 116 F HA -0.050 4.488 4.527 0.018 0.000 0.300 116 F C 2.043 177.895 175.800 0.087 0.000 1.168 116 F CA 0.495 58.547 58.000 0.087 0.000 1.433 116 F CB -0.218 38.827 39.000 0.076 0.000 1.115 116 F HN -0.141 nan 8.300 nan 0.000 0.582 117 S N -1.055 114.775 115.700 0.217 0.000 2.503 117 S HA 0.151 4.632 4.470 0.018 0.000 0.215 117 S C 0.653 175.364 174.600 0.185 0.000 1.003 117 S CA 0.027 58.339 58.200 0.186 0.000 0.910 117 S CB 0.289 63.588 63.200 0.165 0.000 0.790 117 S HN -0.111 nan 8.310 nan 0.000 0.514 118 V N 3.941 123.966 119.914 0.186 0.000 2.439 118 V HA 0.337 4.468 4.120 0.018 0.000 0.282 118 V C -2.595 173.575 176.094 0.127 0.000 1.039 118 V CA -2.297 60.102 62.300 0.165 0.000 0.913 118 V CB 1.170 33.106 31.823 0.189 0.000 0.983 118 V HN 0.052 nan 8.190 nan 0.000 0.460 119 P HA 0.161 nan 4.420 nan 0.000 0.268 119 P C -0.360 176.989 177.300 0.081 0.000 1.204 119 P CA 0.039 63.202 63.100 0.104 0.000 0.768 119 P CB 0.596 32.358 31.700 0.103 0.000 0.842 120 L N 2.582 123.849 121.223 0.072 0.000 2.399 120 L HA 0.279 4.630 4.340 0.018 0.000 0.265 120 L C 0.615 177.527 176.870 0.069 0.000 1.089 120 L CA -0.653 54.211 54.840 0.040 0.000 0.802 120 L CB 0.934 42.991 42.059 -0.004 0.000 1.180 120 L HN 0.284 nan 8.230 nan 0.000 0.454 121 D N 1.743 122.185 120.400 0.071 0.000 2.482 121 D HA -0.079 4.572 4.640 0.018 0.000 0.244 121 D C 1.395 177.785 176.300 0.150 0.000 1.242 121 D CA 0.059 54.122 54.000 0.105 0.000 1.097 121 D CB 0.474 41.333 40.800 0.097 0.000 1.109 121 D HN 0.482 nan 8.370 nan 0.000 0.510 122 E N 2.294 122.563 120.200 0.116 0.000 2.335 122 E HA -0.425 3.935 4.350 0.018 0.000 0.236 122 E C 1.301 177.978 176.600 0.127 0.000 1.103 122 E CA 1.813 58.276 56.400 0.106 0.000 1.010 122 E CB -0.706 29.043 29.700 0.082 0.000 0.859 122 E HN 0.569 nan 8.360 nan 0.000 0.473 123 D N -0.505 119.984 120.400 0.148 0.000 2.239 123 D HA -0.162 4.489 4.640 0.018 0.000 0.202 123 D C 1.499 177.976 176.300 0.296 0.000 0.993 123 D CA 1.102 55.209 54.000 0.179 0.000 0.874 123 D CB -0.268 40.639 40.800 0.178 0.000 0.922 123 D HN 0.323 nan 8.370 nan 0.000 0.464 124 F N 0.475 120.514 119.950 0.148 0.000 2.678 124 F HA 0.209 4.747 4.527 0.018 0.000 0.291 124 F C 2.203 178.114 175.800 0.185 0.000 1.123 124 F CA -0.194 57.972 58.000 0.276 0.000 1.395 124 F CB 0.146 39.209 39.000 0.106 0.000 1.121 124 F HN -0.254 nan 8.300 nan 0.000 0.592 125 R N 1.262 121.857 120.500 0.159 0.000 2.134 125 R HA -0.255 4.096 4.340 0.018 0.000 0.248 125 R C 2.305 178.549 176.300 -0.093 0.000 1.143 125 R CA 2.102 58.229 56.100 0.045 0.000 0.957 125 R CB -0.725 29.612 30.300 0.062 0.000 0.867 125 R HN 0.256 nan 8.270 nan 0.000 0.441 126 K N 0.856 121.114 120.400 -0.237 0.000 2.077 126 K HA -0.248 4.083 4.320 0.018 0.000 0.213 126 K C 1.866 178.162 176.600 -0.506 0.000 1.051 126 K CA 2.003 58.057 56.287 -0.389 0.000 0.929 126 K CB -1.274 30.875 32.500 -0.585 0.000 0.715 126 K HN 0.374 nan 8.250 nan 0.000 0.451 127 Y N 2.820 122.745 120.300 -0.625 0.000 2.651 127 Y HA -0.132 4.429 4.550 0.018 0.000 0.293 127 Y C 2.621 178.344 175.900 -0.295 0.000 1.151 127 Y CA 1.520 59.162 58.100 -0.764 0.000 1.362 127 Y CB -0.981 36.786 38.460 -1.154 0.000 0.973 127 Y HN 0.453 nan 8.280 nan 0.000 0.561 128 T N -2.722 111.831 114.554 -0.002 0.000 3.054 128 T HA 0.293 4.654 4.350 0.018 0.000 0.259 128 T C 1.239 176.184 174.700 0.407 0.000 1.092 128 T CA 0.144 62.415 62.100 0.285 0.000 1.121 128 T CB -0.592 68.486 68.868 0.351 0.000 0.912 128 T HN 0.286 nan 8.240 nan 0.000 0.489 129 A N 2.075 125.030 122.820 0.226 0.000 2.622 129 A HA 0.377 4.707 4.320 0.018 0.000 0.236 129 A C 0.089 177.822 177.584 0.248 0.000 1.003 129 A CA 0.210 52.346 52.037 0.165 0.000 0.781 129 A CB -0.950 18.093 19.000 0.071 0.000 0.902 129 A HN 0.929 nan 8.150 nan 0.000 0.496 130 F N -0.634 119.351 119.950 0.060 0.000 2.711 130 F HA 0.839 5.377 4.527 0.018 0.000 0.313 130 F C -0.343 175.476 175.800 0.033 0.000 1.141 130 F CA -0.627 57.379 58.000 0.011 0.000 0.941 130 F CB 1.146 40.120 39.000 -0.043 0.000 1.349 130 F HN 0.466 nan 8.300 nan 0.000 0.464 131 T N 1.848 116.444 114.554 0.069 0.000 2.901 131 T HA 0.656 5.017 4.350 0.018 0.000 0.293 131 T C -0.969 173.811 174.700 0.133 0.000 1.084 131 T CA -0.678 61.409 62.100 -0.022 0.000 1.008 131 T CB 1.992 70.842 68.868 -0.030 0.000 1.170 131 T HN 0.602 nan 8.240 nan 0.000 0.509 132 I N 3.577 124.195 120.570 0.079 0.000 2.389 132 I HA 0.340 4.521 4.170 0.018 0.000 0.288 132 I C -2.053 174.096 176.117 0.054 0.000 0.999 132 I CA -2.408 58.958 61.300 0.109 0.000 1.129 132 I CB 2.153 40.230 38.000 0.129 0.000 1.288 132 I HN 0.358 nan 8.210 nan 0.000 0.444 133 P HA 0.139 nan 4.420 nan 0.000 0.274 133 P C -0.645 176.668 177.300 0.021 0.000 1.256 133 P CA -0.274 62.852 63.100 0.043 0.000 0.795 133 P CB 1.523 33.266 31.700 0.071 0.000 1.038 134 S N 0.022 115.728 115.700 0.009 0.000 2.543 134 S HA 0.407 4.887 4.470 0.018 0.000 0.273 134 S C -0.683 173.915 174.600 -0.003 0.000 1.152 134 S CA -0.685 57.515 58.200 -0.001 0.000 0.910 134 S CB 0.053 63.247 63.200 -0.010 0.000 1.105 134 S HN 0.179 nan 8.310 nan 0.000 0.465 135 I N 4.844 125.411 120.570 -0.005 0.000 2.828 135 I HA 0.137 4.317 4.170 0.018 0.000 0.292 135 I C 1.471 177.583 176.117 -0.009 0.000 1.206 135 I CA 1.215 62.511 61.300 -0.006 0.000 1.420 135 I CB -0.423 37.573 38.000 -0.007 0.000 1.368 135 I HN 0.924 nan 8.210 nan 0.000 0.556 136 N N 4.837 123.532 118.700 -0.009 0.000 2.862 136 N HA -0.203 4.548 4.740 0.018 0.000 0.248 136 N C -0.252 175.250 175.510 -0.014 0.000 1.116 136 N CA 0.492 53.535 53.050 -0.012 0.000 0.727 136 N CB -0.662 37.818 38.487 -0.012 0.000 1.083 136 N HN 0.976 nan 8.380 nan 0.000 0.555 137 N N 0.392 119.083 118.700 -0.014 0.000 2.759 137 N HA -0.250 4.501 4.740 0.018 0.000 0.277 137 N C 0.427 175.924 175.510 -0.022 0.000 0.982 137 N CA 1.370 54.409 53.050 -0.018 0.000 0.833 137 N CB -0.518 37.958 38.487 -0.019 0.000 0.927 137 N HN 0.683 nan 8.380 nan 0.000 0.573 138 E N -0.800 119.387 120.200 -0.022 0.000 2.435 138 E HA -0.049 4.312 4.350 0.018 0.000 0.195 138 E C 0.086 176.667 176.600 -0.031 0.000 1.029 138 E CA 0.669 57.054 56.400 -0.025 0.000 0.865 138 E CB 0.377 30.064 29.700 -0.022 0.000 0.833 138 E HN 0.597 nan 8.360 nan 0.000 0.510 143 R N 4.698 124.863 120.500 -0.558 0.000 2.437 143 R HA 0.766 5.116 4.340 0.018 0.000 0.310 143 R C -1.575 174.233 176.300 -0.820 0.000 0.955 143 R CA -0.559 55.207 56.100 -0.557 0.000 0.851 143 R CB 2.250 32.346 30.300 -0.341 0.000 1.161 143 R HN 0.496 nan 8.270 nan 0.000 0.446 144 Y N 0.619 120.530 120.300 -0.649 0.000 2.665 144 Y HA 0.333 4.894 4.550 0.018 0.000 0.336 144 Y C -0.564 175.077 175.900 -0.432 0.000 1.085 144 Y CA -0.831 56.911 58.100 -0.596 0.000 1.096 144 Y CB 2.252 40.264 38.460 -0.747 0.000 1.301 144 Y HN 0.456 nan 8.280 nan 0.000 0.493 145 Q N -0.922 118.907 119.800 0.049 0.000 2.443 145 Q HA 0.403 4.754 4.340 0.018 0.000 0.258 145 Q C -2.286 173.820 176.000 0.176 0.000 0.967 145 Q CA -0.896 55.003 55.803 0.160 0.000 0.951 145 Q CB 0.749 29.531 28.738 0.073 0.000 1.459 145 Q HN 0.528 nan 8.270 nan 0.000 0.415 146 Y N 1.772 122.223 120.300 0.251 0.000 2.480 146 Y HA 0.191 4.752 4.550 0.018 0.000 0.338 146 Y C 1.002 176.964 175.900 0.104 0.000 1.220 146 Y CA 0.477 58.688 58.100 0.185 0.000 1.430 146 Y CB 0.681 39.237 38.460 0.160 0.000 1.311 146 Y HN 0.763 nan 8.280 nan 0.000 0.575 147 N N 0.555 119.431 118.700 0.293 0.000 2.197 147 N HA 0.104 4.854 4.740 0.018 0.000 0.201 147 N C -0.712 174.900 175.510 0.171 0.000 1.148 147 N CA 0.462 53.621 53.050 0.183 0.000 0.883 147 N CB 0.999 39.572 38.487 0.144 0.000 1.012 147 N HN 0.377 nan 8.380 nan 0.000 0.507 148 V N -2.514 117.533 119.914 0.223 0.000 3.181 148 V HA 0.483 4.613 4.120 0.018 0.000 0.308 148 V C -0.350 175.766 176.094 0.037 0.000 1.214 148 V CA -1.289 61.101 62.300 0.150 0.000 1.053 148 V CB 1.500 33.447 31.823 0.207 0.000 1.069 148 V HN -0.257 nan 8.190 nan 0.000 0.441 149 L N 2.722 123.921 121.223 -0.041 0.000 2.706 149 L HA 0.223 4.573 4.340 0.018 0.000 0.282 149 L C -2.264 174.359 176.870 -0.412 0.000 1.219 149 L CA 0.106 54.834 54.840 -0.188 0.000 0.935 149 L CB -0.853 41.098 42.059 -0.179 0.000 1.204 149 L HN 0.600 nan 8.230 nan 0.000 0.491 150 P HA 0.153 nan 4.420 nan 0.000 0.292 150 P C -0.817 176.124 177.300 -0.598 0.000 1.287 150 P CA -0.776 61.764 63.100 -0.934 0.000 0.800 150 P CB 0.838 31.729 31.700 -1.349 0.000 0.945 151 Q N 2.415 121.939 119.800 -0.461 0.000 2.242 151 Q HA 0.216 4.567 4.340 0.018 0.000 0.284 151 Q C 1.369 177.376 176.000 0.012 0.000 1.130 151 Q CA 1.537 57.256 55.803 -0.139 0.000 0.940 151 Q CB -0.753 28.037 28.738 0.086 0.000 1.146 151 Q HN 0.887 nan 8.270 nan 0.000 0.388 152 G N 3.154 111.949 108.800 -0.008 0.000 2.179 152 G HA2 -0.238 3.733 3.960 0.018 0.000 0.220 152 G HA3 -0.238 3.733 3.960 0.018 0.000 0.220 152 G C -0.525 174.380 174.900 0.008 0.000 0.990 152 G CA -0.165 44.977 45.100 0.071 0.000 0.646 152 G HN 0.541 nan 8.290 nan 0.000 0.517 153 W N 2.008 123.041 121.300 -0.444 0.000 2.365 153 W HA 0.665 5.336 4.660 0.018 0.000 0.316 153 W C 1.252 177.553 176.519 -0.364 0.000 1.164 153 W CA -0.698 56.348 57.345 -0.499 0.000 1.204 153 W CB 1.053 30.076 29.460 -0.728 0.000 1.213 153 W HN 0.057 nan 8.180 nan 0.000 0.539 154 K N 2.544 122.424 120.400 -0.866 0.000 2.052 154 K HA -0.222 4.108 4.320 0.018 0.000 0.215 154 K C 1.719 177.604 176.600 -1.192 0.000 1.053 154 K CA 2.322 58.102 56.287 -0.844 0.000 0.934 154 K CB -0.696 31.448 32.500 -0.593 0.000 0.717 154 K HN 0.765 nan 8.250 nan 0.000 0.450 155 G N -0.831 106.676 108.800 -2.155 0.000 2.880 155 G HA2 -0.060 3.910 3.960 0.018 0.000 0.209 155 G HA3 -0.060 3.910 3.960 0.018 0.000 0.209 155 G C 1.234 175.349 174.900 -1.307 0.000 1.157 155 G CA 0.291 44.026 45.100 -2.274 0.000 0.779 155 G HN 0.246 nan 8.290 nan 0.000 0.539 156 S N 1.814 116.953 115.700 -0.935 0.000 2.359 156 S HA -0.118 4.362 4.470 0.018 0.000 0.223 156 S C 0.117 174.194 174.600 -0.871 0.000 1.039 156 S CA 1.754 59.512 58.200 -0.736 0.000 1.042 156 S CB -0.717 61.958 63.200 -0.875 0.000 0.915 156 S HN 0.328 nan 8.310 nan 0.000 0.439 157 P HA -0.018 nan 4.420 nan 0.000 0.213 157 P C 1.603 178.766 177.300 -0.227 0.000 1.170 157 P CA 1.522 64.396 63.100 -0.377 0.000 0.893 157 P CB -0.216 31.342 31.700 -0.237 0.000 0.784 158 A N -0.391 122.211 122.820 -0.364 0.000 1.873 158 A HA -0.230 4.101 4.320 0.018 0.000 0.218 158 A C 2.254 179.695 177.584 -0.239 0.000 1.193 158 A CA 2.059 53.920 52.037 -0.292 0.000 0.629 158 A CB -1.859 16.909 19.000 -0.387 0.000 0.826 158 A HN 0.126 nan 8.150 nan 0.000 0.447 159 I N -1.867 118.498 120.570 -0.341 0.000 2.394 159 I HA -0.187 3.994 4.170 0.018 0.000 0.251 159 I C 2.356 178.405 176.117 -0.112 0.000 1.136 159 I CA 1.468 62.649 61.300 -0.197 0.000 1.425 159 I CB -0.329 37.556 38.000 -0.191 0.000 1.079 159 I HN 0.517 nan 8.210 nan 0.000 0.425 160 F N 1.819 121.641 119.950 -0.214 0.000 2.098 160 F HA -0.253 4.285 4.527 0.017 0.000 0.294 160 F C 2.626 178.386 175.800 -0.067 0.000 1.107 160 F CA 1.635 59.570 58.000 -0.108 0.000 1.234 160 F CB -0.287 38.684 39.000 -0.049 0.000 1.002 160 F HN -0.085 nan 8.300 nan 0.000 0.472 161 Q N 0.466 120.048 119.800 -0.363 0.000 2.112 161 Q HA -0.241 4.109 4.340 0.018 0.000 0.206 161 Q C 2.483 178.278 176.000 -0.341 0.000 0.987 161 Q CA 2.354 57.927 55.803 -0.383 0.000 0.858 161 Q CB -0.688 27.983 28.738 -0.112 0.000 0.905 161 Q HN 0.467 nan 8.270 nan 0.000 0.420 162 S N -1.423 114.140 115.700 -0.228 0.000 2.402 162 S HA -0.089 4.391 4.470 0.018 0.000 0.229 162 S C 1.889 176.363 174.600 -0.210 0.000 1.021 162 S CA 1.296 59.401 58.200 -0.159 0.000 0.974 162 S CB -0.244 62.906 63.200 -0.083 0.000 0.800 162 S HN 0.474 nan 8.310 nan 0.000 0.484 163 S N 1.163 116.700 115.700 -0.273 0.000 2.387 163 S HA -0.014 4.467 4.470 0.018 0.000 0.226 163 S C 1.767 176.158 174.600 -0.349 0.000 1.026 163 S CA 1.369 59.410 58.200 -0.265 0.000 0.972 163 S CB -0.394 62.687 63.200 -0.199 0.000 0.814 163 S HN 0.549 nan 8.310 nan 0.000 0.477 164 M N 2.160 121.461 119.600 -0.498 0.000 2.086 164 M HA -0.086 4.404 4.480 0.018 0.000 0.261 164 M C 1.976 178.102 176.300 -0.290 0.000 1.067 164 M CA 1.677 56.708 55.300 -0.448 0.000 1.116 164 M CB -1.389 30.846 32.600 -0.608 0.000 1.348 164 M HN 0.175 nan 8.290 nan 0.000 0.407 165 T N 0.304 114.714 114.554 -0.240 0.000 2.720 165 T HA -0.186 4.175 4.350 0.018 0.000 0.268 165 T C 1.889 176.501 174.700 -0.147 0.000 1.037 165 T CA 1.815 63.826 62.100 -0.149 0.000 1.144 165 T CB -0.205 68.599 68.868 -0.107 0.000 0.864 165 T HN 0.408 nan 8.240 nan 0.000 0.444 166 K N 0.436 120.721 120.400 -0.192 0.000 2.002 166 K HA 0.063 4.394 4.320 0.018 0.000 0.209 166 K C 2.235 178.664 176.600 -0.284 0.000 1.048 166 K CA 1.156 57.317 56.287 -0.210 0.000 0.930 166 K CB -0.325 32.035 32.500 -0.235 0.000 0.714 166 K HN 0.262 nan 8.250 nan 0.000 0.438 167 I N 1.149 121.470 120.570 -0.414 0.000 2.399 167 I HA -0.311 3.870 4.170 0.018 0.000 0.254 167 I C 1.907 177.860 176.117 -0.273 0.000 1.146 167 I CA 1.186 62.144 61.300 -0.571 0.000 1.412 167 I CB -0.101 37.535 38.000 -0.607 0.000 1.076 167 I HN 0.212 nan 8.210 nan 0.000 0.432 168 L N -0.389 120.746 121.223 -0.146 0.000 2.249 168 L HA -0.092 4.258 4.340 0.018 0.000 0.207 168 L C 2.353 179.301 176.870 0.131 0.000 1.090 168 L CA 0.544 55.399 54.840 0.026 0.000 0.802 168 L CB -0.479 41.570 42.059 -0.016 0.000 0.947 168 L HN 0.176 nan 8.230 nan 0.000 0.453 169 E N 0.604 120.825 120.200 0.036 0.000 2.196 169 E HA -0.292 4.068 4.350 0.018 0.000 0.222 169 E C -0.691 175.962 176.600 0.088 0.000 1.072 169 E CA 2.501 58.927 56.400 0.043 0.000 0.902 169 E CB -0.637 29.057 29.700 -0.010 0.000 0.780 169 E HN 0.331 nan 8.360 nan 0.000 0.467 170 P HA -0.144 nan 4.420 nan 0.000 0.213 170 P C 1.133 178.504 177.300 0.117 0.000 1.170 170 P CA 1.144 64.310 63.100 0.110 0.000 0.893 170 P CB -0.222 31.561 31.700 0.139 0.000 0.784 171 F N 0.831 120.819 119.950 0.063 0.000 2.154 171 F HA -0.248 4.290 4.527 0.017 0.000 0.301 171 F C 2.158 177.982 175.800 0.040 0.000 1.087 171 F CA 1.640 59.669 58.000 0.048 0.000 1.274 171 F CB -0.231 38.880 39.000 0.184 0.000 1.009 171 F HN -0.245 nan 8.300 nan 0.000 0.485 172 R N 0.091 120.724 120.500 0.221 0.000 2.092 172 R HA -0.125 4.225 4.340 0.018 0.000 0.231 172 R C 2.092 178.397 176.300 0.007 0.000 1.119 172 R CA 1.580 57.751 56.100 0.118 0.000 0.970 172 R CB -0.340 30.035 30.300 0.126 0.000 0.864 172 R HN 0.282 nan 8.270 nan 0.000 0.440 173 K N 0.820 121.221 120.400 0.002 0.000 2.057 173 K HA -0.143 4.188 4.320 0.018 0.000 0.206 173 K C 2.208 178.767 176.600 -0.067 0.000 1.050 173 K CA 1.326 57.600 56.287 -0.021 0.000 0.935 173 K CB -0.015 32.480 32.500 -0.008 0.000 0.715 173 K HN 0.203 nan 8.250 nan 0.000 0.439 174 Q N 0.451 120.178 119.800 -0.121 0.000 2.079 174 Q HA -0.037 4.313 4.340 0.018 0.000 0.200 174 Q C 0.114 175.980 176.000 -0.222 0.000 0.974 174 Q CA 0.844 56.538 55.803 -0.181 0.000 0.840 174 Q CB 0.084 28.668 28.738 -0.256 0.000 0.898 174 Q HN 0.312 nan 8.270 nan 0.000 0.430 175 N N 1.042 119.564 118.700 -0.296 0.000 2.918 175 N HA 0.137 4.888 4.740 0.018 0.000 0.270 175 N C -2.254 173.193 175.510 -0.106 0.000 1.536 175 N CA -0.848 52.056 53.050 -0.243 0.000 0.877 175 N CB 1.267 39.504 38.487 -0.418 0.000 1.190 175 N HN 0.152 nan 8.380 nan 0.000 0.492 176 P HA -0.041 nan 4.420 nan 0.000 0.230 176 P C 0.274 177.576 177.300 0.003 0.000 1.158 176 P CA 0.889 63.979 63.100 -0.017 0.000 0.769 176 P CB 0.553 32.243 31.700 -0.017 0.000 0.807 177 D N -0.360 120.040 120.400 -0.001 0.000 2.349 177 D HA 0.071 4.721 4.640 0.018 0.000 0.215 177 D C 0.642 176.972 176.300 0.049 0.000 1.016 177 D CA 0.425 54.438 54.000 0.020 0.000 0.870 177 D CB 0.174 40.984 40.800 0.016 0.000 0.917 177 D HN 0.233 nan 8.370 nan 0.000 0.524 178 I N 0.651 121.257 120.570 0.060 0.000 2.385 178 I HA 0.098 4.279 4.170 0.018 0.000 0.294 178 I C 0.026 176.214 176.117 0.118 0.000 0.988 178 I CA -0.801 60.569 61.300 0.117 0.000 1.265 178 I CB 1.980 40.082 38.000 0.169 0.000 1.388 178 I HN -0.371 nan 8.210 nan 0.000 0.480 179 V N 7.004 126.989 119.914 0.118 0.000 2.384 179 V HA 0.491 4.622 4.120 0.018 0.000 0.287 179 V C -0.034 176.122 176.094 0.103 0.000 1.020 179 V CA -0.529 61.825 62.300 0.090 0.000 0.850 179 V CB 1.314 33.166 31.823 0.049 0.000 0.987 179 V HN 0.430 nan 8.190 nan 0.000 0.436 180 I N 4.241 124.869 120.570 0.096 0.000 2.436 180 I HA 0.416 4.597 4.170 0.018 0.000 0.289 180 I C -0.517 175.641 176.117 0.067 0.000 1.010 180 I CA -0.286 61.067 61.300 0.089 0.000 1.098 180 I CB 1.817 39.870 38.000 0.089 0.000 1.266 180 I HN 0.581 nan 8.210 nan 0.000 0.434 181 C N 6.705 126.054 119.300 0.082 0.000 2.298 181 C HA 0.435 4.906 4.460 0.018 0.000 0.323 181 C C 0.094 175.180 174.990 0.159 0.000 1.284 181 C CA -0.330 58.728 59.018 0.067 0.000 1.577 181 C CB 0.684 28.395 27.740 -0.050 0.000 2.249 181 C HN 0.766 nan 8.230 nan 0.000 0.497 182 Q N 3.232 123.115 119.800 0.139 0.000 2.227 182 Q HA 0.575 4.925 4.340 0.018 0.000 0.245 182 Q C -1.417 174.765 176.000 0.304 0.000 0.926 182 Q CA -0.398 55.511 55.803 0.178 0.000 0.895 182 Q CB 2.079 30.865 28.738 0.080 0.000 1.230 182 Q HN 0.782 nan 8.270 nan 0.000 0.450 183 Y N 1.832 122.239 120.300 0.179 0.000 2.101 183 Y HA 0.175 4.736 4.550 0.018 0.000 0.312 183 Y C -0.734 175.288 175.900 0.202 0.000 1.256 183 Y CA -0.370 57.853 58.100 0.206 0.000 1.540 183 Y CB 0.088 38.740 38.460 0.320 0.000 1.304 183 Y HN 0.857 nan 8.280 nan 0.000 0.375 184 M N 2.341 121.779 119.600 -0.270 0.000 7.319 184 M HA -0.337 4.154 4.480 0.018 0.000 0.254 184 M C 0.195 176.543 176.300 0.081 0.000 0.480 184 M CA 2.572 57.779 55.300 -0.156 0.000 1.311 184 M CB -1.020 31.465 32.600 -0.193 0.000 0.421 184 M HN 0.778 nan 8.290 nan 0.000 0.651 185 D N 0.361 120.774 120.400 0.022 0.000 2.336 185 D HA 0.244 4.895 4.640 0.018 0.000 0.228 185 D C -0.810 175.534 176.300 0.073 0.000 1.120 185 D CA 0.087 54.100 54.000 0.022 0.000 0.839 185 D CB -0.087 40.593 40.800 -0.199 0.000 0.932 185 D HN 0.270 nan 8.370 nan 0.000 0.509 186 D N 0.443 120.928 120.400 0.142 0.000 2.198 186 D HA 0.401 5.051 4.640 0.018 0.000 0.247 186 D C -0.323 176.046 176.300 0.116 0.000 1.010 186 D CA -0.392 53.660 54.000 0.085 0.000 0.880 186 D CB 1.735 42.611 40.800 0.126 0.000 1.209 186 D HN -0.032 nan 8.370 nan 0.000 0.451 187 L N 2.382 123.575 121.223 -0.051 0.000 2.372 187 L HA 0.325 4.675 4.340 0.018 0.000 0.273 187 L C -1.189 175.605 176.870 -0.127 0.000 0.989 187 L CA -0.856 53.981 54.840 -0.005 0.000 0.841 187 L CB 0.984 43.020 42.059 -0.039 0.000 1.225 187 L HN 0.272 nan 8.230 nan 0.000 0.414 188 Y N 2.982 123.241 120.300 -0.068 0.000 2.385 188 Y HA 0.421 4.982 4.550 0.018 0.000 0.341 188 Y C 0.073 175.942 175.900 -0.052 0.000 0.965 188 Y CA -0.731 57.296 58.100 -0.121 0.000 1.180 188 Y CB 1.564 39.904 38.460 -0.199 0.000 1.139 188 Y HN 0.150 nan 8.280 nan 0.000 0.502 189 V N 3.331 123.305 119.914 0.102 0.000 2.384 189 V HA 0.828 4.959 4.120 0.018 0.000 0.287 189 V C 0.357 176.584 176.094 0.223 0.000 1.020 189 V CA -0.751 61.635 62.300 0.144 0.000 0.850 189 V CB 1.244 33.134 31.823 0.111 0.000 0.987 189 V HN 0.887 nan 8.190 nan 0.000 0.436 190 G N 2.628 111.541 108.800 0.187 0.000 2.498 190 G HA2 0.827 4.797 3.960 0.018 0.000 0.312 190 G HA3 0.827 4.797 3.960 0.018 0.000 0.312 190 G C -0.688 174.312 174.900 0.166 0.000 1.230 190 G CA -0.200 44.989 45.100 0.148 0.000 0.968 190 G HN 1.099 nan 8.290 nan 0.000 0.481 191 S N -0.922 114.829 115.700 0.085 0.000 2.587 191 S HA 0.413 4.893 4.470 0.018 0.000 0.269 191 S C -1.244 173.379 174.600 0.039 0.000 1.154 191 S CA -0.731 57.541 58.200 0.119 0.000 0.824 191 S CB 2.059 65.443 63.200 0.306 0.000 1.118 191 S HN 0.354 nan 8.310 nan 0.000 0.462 192 D N 1.256 121.689 120.400 0.055 0.000 2.491 192 D HA 0.315 4.966 4.640 0.018 0.000 0.228 192 D C 0.275 176.601 176.300 0.044 0.000 1.183 192 D CA 0.064 54.083 54.000 0.032 0.000 0.827 192 D CB 0.095 40.911 40.800 0.026 0.000 0.989 192 D HN 0.421 nan 8.370 nan 0.000 0.494 193 L N 0.663 121.933 121.223 0.077 0.000 2.469 193 L HA 0.237 4.588 4.340 0.018 0.000 0.253 193 L C 0.931 177.846 176.870 0.076 0.000 1.143 193 L CA -0.887 54.007 54.840 0.090 0.000 0.804 193 L CB 0.432 42.579 42.059 0.146 0.000 1.214 193 L HN -0.051 nan 8.230 nan 0.000 0.476 194 E N 0.080 120.324 120.200 0.073 0.000 2.331 194 E HA 0.100 4.460 4.350 0.018 0.000 0.272 194 E C 0.982 177.637 176.600 0.091 0.000 1.036 194 E CA -0.342 56.095 56.400 0.061 0.000 0.864 194 E CB 1.190 30.918 29.700 0.046 0.000 1.035 194 E HN 0.588 nan 8.360 nan 0.000 0.408 195 I N 2.926 123.540 120.570 0.074 0.000 2.141 195 I HA -0.365 3.815 4.170 0.018 0.000 0.243 195 I C 1.673 177.864 176.117 0.124 0.000 1.035 195 I CA 2.644 64.001 61.300 0.096 0.000 1.302 195 I CB -0.429 37.607 38.000 0.060 0.000 1.006 195 I HN 0.821 nan 8.210 nan 0.000 0.413 196 G N -0.963 107.889 108.800 0.087 0.000 2.403 196 G HA2 -0.220 3.750 3.960 0.018 0.000 0.216 196 G HA3 -0.220 3.750 3.960 0.018 0.000 0.216 196 G C 1.479 176.426 174.900 0.078 0.000 1.154 196 G CA 0.648 45.793 45.100 0.075 0.000 0.784 196 G HN 0.538 nan 8.290 nan 0.000 0.538 197 Q N -0.759 119.091 119.800 0.083 0.000 2.050 197 Q HA -0.156 4.195 4.340 0.018 0.000 0.202 197 Q C 2.239 178.295 176.000 0.093 0.000 0.980 197 Q CA 1.661 57.509 55.803 0.076 0.000 0.840 197 Q CB -0.205 28.577 28.738 0.074 0.000 0.898 197 Q HN 0.733 nan 8.270 nan 0.000 0.424 198 H N 0.376 119.477 119.070 0.053 0.000 2.293 198 H HA -0.081 4.486 4.556 0.018 0.000 0.300 198 H C 2.071 177.443 175.328 0.072 0.000 1.082 198 H CA 1.888 57.975 56.048 0.066 0.000 1.308 198 H CB 0.051 29.851 29.762 0.065 0.000 1.375 198 H HN -0.006 nan 8.280 nan 0.000 0.495 199 R N -0.287 120.255 120.500 0.071 0.000 2.117 199 R HA -0.141 4.209 4.340 0.018 0.000 0.243 199 R C 1.674 177.964 176.300 -0.018 0.000 1.143 199 R CA 2.008 58.124 56.100 0.026 0.000 0.968 199 R CB -0.460 29.887 30.300 0.079 0.000 0.863 199 R HN 0.449 nan 8.270 nan 0.000 0.444 200 T N 0.955 115.511 114.554 0.003 0.000 2.904 200 T HA -0.020 4.341 4.350 0.018 0.000 0.267 200 T C 1.691 176.401 174.700 0.017 0.000 1.059 200 T CA 0.715 62.825 62.100 0.016 0.000 1.137 200 T CB 0.020 68.906 68.868 0.029 0.000 0.879 200 T HN 0.122 nan 8.240 nan 0.000 0.467 201 K N 0.853 121.249 120.400 -0.007 0.000 2.097 201 K HA 0.107 4.437 4.320 0.018 0.000 0.205 201 K C 2.119 178.759 176.600 0.067 0.000 1.050 201 K CA 0.640 56.963 56.287 0.061 0.000 0.938 201 K CB -0.555 31.977 32.500 0.053 0.000 0.718 201 K HN 0.265 nan 8.250 nan 0.000 0.442 202 I N 1.504 122.029 120.570 -0.075 0.000 2.163 202 I HA -0.252 3.929 4.170 0.018 0.000 0.243 202 I C 2.294 178.400 176.117 -0.018 0.000 1.085 202 I CA 1.376 62.630 61.300 -0.077 0.000 1.347 202 I CB -0.422 37.514 38.000 -0.106 0.000 1.044 202 I HN 0.128 nan 8.210 nan 0.000 0.408 203 E N 0.471 120.675 120.200 0.006 0.000 2.085 203 E HA -0.266 4.095 4.350 0.018 0.000 0.194 203 E C 2.162 178.796 176.600 0.058 0.000 0.994 203 E CA 1.537 57.954 56.400 0.029 0.000 0.801 203 E CB -0.222 29.498 29.700 0.033 0.000 0.743 203 E HN 0.511 nan 8.360 nan 0.000 0.453 204 E N -0.176 120.082 120.200 0.098 0.000 2.051 204 E HA -0.188 4.172 4.350 0.018 0.000 0.192 204 E C 2.236 178.943 176.600 0.178 0.000 0.991 204 E CA 1.060 57.562 56.400 0.170 0.000 0.799 204 E CB -0.251 29.600 29.700 0.252 0.000 0.748 204 E HN 0.327 nan 8.360 nan 0.000 0.449 205 L N 0.710 121.970 121.223 0.062 0.000 1.989 205 L HA -0.237 4.113 4.340 0.018 0.000 0.211 205 L C 2.710 179.514 176.870 -0.112 0.000 1.071 205 L CA 1.469 56.140 54.840 -0.282 0.000 0.749 205 L CB -0.244 41.529 42.059 -0.477 0.000 0.890 205 L HN 0.179 nan 8.230 nan 0.000 0.431 206 R N -0.643 119.827 120.500 -0.051 0.000 2.091 206 R HA -0.219 4.131 4.340 0.018 0.000 0.238 206 R C 2.132 178.447 176.300 0.025 0.000 1.136 206 R CA 1.668 57.756 56.100 -0.020 0.000 0.959 206 R CB -0.434 29.864 30.300 -0.002 0.000 0.856 206 R HN 0.586 nan 8.270 nan 0.000 0.437 207 Q N -0.723 119.114 119.800 0.062 0.000 2.230 207 Q HA -0.137 4.214 4.340 0.018 0.000 0.202 207 Q C 2.058 178.145 176.000 0.145 0.000 0.963 207 Q CA 0.971 56.824 55.803 0.084 0.000 0.866 207 Q CB -0.072 28.713 28.738 0.080 0.000 0.931 207 Q HN 0.585 nan 8.270 nan 0.000 0.452 208 H N 0.561 119.667 119.070 0.060 0.000 2.326 208 H HA -0.074 4.492 4.556 0.017 0.000 0.301 208 H C 1.972 177.410 175.328 0.183 0.000 1.081 208 H CA 0.915 57.039 56.048 0.127 0.000 1.334 208 H CB 0.152 29.994 29.762 0.133 0.000 1.385 208 H HN 0.173 nan 8.280 nan 0.000 0.504 209 L N 0.564 121.762 121.223 -0.042 0.000 2.083 209 L HA -0.185 4.165 4.340 0.018 0.000 0.209 209 L C 2.550 179.457 176.870 0.061 0.000 1.083 209 L CA 0.325 55.120 54.840 -0.074 0.000 0.752 209 L CB -0.226 41.778 42.059 -0.091 0.000 0.899 209 L HN 0.371 nan 8.230 nan 0.000 0.433 210 L N -0.158 121.100 121.223 0.058 0.000 2.291 210 L HA -0.136 4.214 4.340 0.018 0.000 0.214 210 L C 2.629 179.525 176.870 0.044 0.000 1.120 210 L CA 1.360 56.233 54.840 0.055 0.000 0.799 210 L CB -1.032 41.050 42.059 0.039 0.000 0.925 210 L HN 0.346 nan 8.230 nan 0.000 0.446 211 R N -1.076 119.449 120.500 0.041 0.000 2.115 211 R HA -0.198 4.152 4.340 0.018 0.000 0.230 211 R C 1.576 177.749 176.300 -0.212 0.000 1.111 211 R CA 1.293 57.340 56.100 -0.089 0.000 0.976 211 R CB -0.098 30.139 30.300 -0.104 0.000 0.870 211 R HN 0.320 nan 8.270 nan 0.000 0.445 212 W N -0.385 120.923 121.300 0.014 0.000 3.388 212 W HA 0.261 4.932 4.660 0.018 0.000 0.324 212 W C 1.062 177.589 176.519 0.013 0.000 1.250 212 W CA 0.536 57.884 57.345 0.005 0.000 1.809 212 W CB 0.580 30.015 29.460 -0.042 0.000 1.083 212 W HN 0.351 nan 8.180 nan 0.000 0.685 213 G N 0.443 109.335 108.800 0.154 0.000 2.157 213 G HA2 -0.299 3.672 3.960 0.018 0.000 0.248 213 G HA3 -0.299 3.672 3.960 0.018 0.000 0.248 213 G C -0.048 174.926 174.900 0.124 0.000 0.979 213 G CA -0.322 44.851 45.100 0.123 0.000 0.650 213 G HN 0.165 nan 8.290 nan 0.000 0.529 214 L N 2.596 123.894 121.223 0.126 0.000 2.288 214 L HA 0.342 4.692 4.340 0.018 0.000 0.283 214 L C 0.571 177.478 176.870 0.063 0.000 1.072 214 L CA -0.521 54.384 54.840 0.108 0.000 0.862 214 L CB 0.877 43.005 42.059 0.114 0.000 1.245 214 L HN 0.071 nan 8.230 nan 0.000 0.432 215 T N 1.275 115.860 114.554 0.051 0.000 2.901 215 T HA 0.223 4.583 4.350 0.018 0.000 0.301 215 T C 0.377 175.084 174.700 0.011 0.000 1.012 215 T CA 0.228 62.344 62.100 0.026 0.000 1.135 215 T CB 1.297 70.175 68.868 0.018 0.000 0.936 215 T HN 0.596 nan 8.240 nan 0.000 0.539 216 T N 2.662 117.218 114.554 0.003 0.000 2.887 216 T HA 0.588 4.948 4.350 0.018 0.000 0.292 216 T C -2.783 171.916 174.700 -0.001 0.000 1.087 216 T CA -2.088 60.008 62.100 -0.008 0.000 1.009 216 T CB 1.237 70.094 68.868 -0.017 0.000 1.203 216 T HN 0.211 nan 8.240 nan 0.000 0.518 217 P HA 0.335 nan 4.420 nan 0.000 0.272 217 P C -0.944 176.401 177.300 0.075 0.000 1.223 217 P CA -0.258 62.867 63.100 0.042 0.000 0.784 217 P CB 0.279 32.008 31.700 0.048 0.000 0.923 218 D N 0.945 121.435 120.400 0.150 0.000 2.377 218 D HA 0.060 4.711 4.640 0.018 0.000 0.245 218 D C 1.219 177.570 176.300 0.085 0.000 1.196 218 D CA -0.327 53.754 54.000 0.135 0.000 0.962 218 D CB 0.460 41.396 40.800 0.227 0.000 1.127 218 D HN 0.142 nan 8.370 nan 0.000 0.471 219 K N 0.580 121.009 120.400 0.048 0.000 2.360 219 K HA -0.131 4.200 4.320 0.018 0.000 0.201 219 K C 1.276 177.876 176.600 -0.000 0.000 1.046 219 K CA 0.967 57.274 56.287 0.034 0.000 0.945 219 K CB 0.007 32.527 32.500 0.033 0.000 0.750 219 K HN 0.554 nan 8.250 nan 0.000 0.464 220 K N -1.822 118.540 120.400 -0.064 0.000 2.367 220 K HA 0.032 4.363 4.320 0.018 0.000 0.194 220 K C 0.905 177.299 176.600 -0.342 0.000 1.027 220 K CA 0.440 56.613 56.287 -0.191 0.000 1.075 220 K CB 0.145 32.495 32.500 -0.250 0.000 0.845 220 K HN 0.020 nan 8.250 nan 0.000 0.529 221 H N -0.056 119.030 119.070 0.025 0.000 2.827 221 H HA 0.183 4.749 4.556 0.017 0.000 0.269 221 H C -0.025 175.318 175.328 0.025 0.000 1.031 221 H CA -0.219 55.841 56.048 0.021 0.000 1.202 221 H CB 0.522 30.292 29.762 0.012 0.000 1.511 221 H HN 0.212 nan 8.280 nan 0.000 0.517 222 Q N 1.554 121.416 119.800 0.102 0.000 2.524 222 Q HA 0.091 4.442 4.340 0.018 0.000 0.246 222 Q C -0.068 175.993 176.000 0.102 0.000 1.063 222 Q CA 0.522 56.378 55.803 0.087 0.000 0.945 222 Q CB 0.753 29.541 28.738 0.084 0.000 1.292 222 Q HN 0.124 nan 8.270 nan 0.000 0.518 223 K N 2.178 122.656 120.400 0.131 0.000 2.244 223 K HA 0.330 4.660 4.320 0.018 0.000 0.260 223 K C -0.835 175.962 176.600 0.329 0.000 0.951 223 K CA -0.667 55.732 56.287 0.187 0.000 0.826 223 K CB 1.619 34.225 32.500 0.176 0.000 1.108 223 K HN 0.448 nan 8.250 nan 0.000 0.433 224 E N 2.496 122.821 120.200 0.208 0.000 2.283 224 E HA 0.267 4.627 4.350 0.018 0.000 0.271 224 E C -2.434 174.064 176.600 -0.170 0.000 1.031 224 E CA -1.923 54.544 56.400 0.110 0.000 0.868 224 E CB 0.684 30.410 29.700 0.044 0.000 1.094 224 E HN 0.245 nan 8.360 nan 0.000 0.401 225 P HA 0.054 nan 4.420 nan 0.000 0.269 225 P C -2.380 174.703 177.300 -0.361 0.000 1.217 225 P CA -0.703 61.846 63.100 -0.919 0.000 0.783 225 P CB -0.108 31.209 31.700 -0.639 0.000 0.898 226 P HA 0.241 nan 4.420 nan 0.000 0.276 226 P C -1.099 175.950 177.300 -0.419 0.000 1.244 226 P CA -0.047 62.718 63.100 -0.558 0.000 0.801 226 P CB 0.518 31.756 31.700 -0.769 0.000 1.006 227 F N 0.030 120.004 119.950 0.039 0.000 2.399 227 F HA 0.365 4.903 4.527 0.017 0.000 0.334 227 F C 0.781 176.681 175.800 0.166 0.000 1.097 227 F CA -0.919 57.163 58.000 0.135 0.000 1.076 227 F CB 0.647 39.785 39.000 0.231 0.000 1.162 227 F HN 0.010 nan 8.300 nan 0.000 0.495 228 L N 2.898 124.346 121.223 0.375 0.000 2.290 228 L HA 0.212 4.562 4.340 0.018 0.000 0.284 228 L C -0.748 176.348 176.870 0.377 0.000 1.078 228 L CA -0.237 54.777 54.840 0.290 0.000 0.815 228 L CB 0.928 43.092 42.059 0.175 0.000 1.162 228 L HN 0.637 nan 8.230 nan 0.000 0.435 229 W N 7.503 128.870 121.300 0.112 0.000 2.543 229 W HA 0.246 4.916 4.660 0.017 0.000 0.318 229 W C 0.191 176.766 176.519 0.092 0.000 1.002 229 W CA -1.049 56.316 57.345 0.033 0.000 1.302 229 W CB 1.546 30.968 29.460 -0.062 0.000 1.299 229 W HN 0.704 nan 8.180 nan 0.000 0.424 230 M N 4.084 123.494 119.600 -0.315 0.000 2.105 230 M HA -0.239 4.252 4.480 0.018 0.000 0.193 230 M C 0.615 176.959 176.300 0.073 0.000 0.319 230 M CA 2.110 57.293 55.300 -0.195 0.000 0.376 230 M CB -2.077 30.349 32.600 -0.291 0.000 1.023 230 M HN 0.865 nan 8.290 nan 0.000 0.946 231 G N -1.594 107.212 108.800 0.010 0.000 2.278 231 G HA2 -0.208 3.762 3.960 0.018 0.000 0.210 231 G HA3 -0.208 3.762 3.960 0.018 0.000 0.210 231 G C -0.233 174.688 174.900 0.035 0.000 1.000 231 G CA 0.021 45.066 45.100 -0.091 0.000 0.635 231 G HN 0.745 nan 8.290 nan 0.000 0.495 232 Y N 0.845 121.261 120.300 0.193 0.000 2.534 232 Y HA 0.713 5.273 4.550 0.017 0.000 0.329 232 Y C 0.584 176.604 175.900 0.200 0.000 1.154 232 Y CA -1.093 57.133 58.100 0.211 0.000 1.192 232 Y CB 1.011 39.539 38.460 0.114 0.000 1.275 232 Y HN 0.067 nan 8.280 nan 0.000 0.491 233 E N 1.436 121.865 120.200 0.382 0.000 2.113 233 E HA 0.337 4.697 4.350 0.018 0.000 0.273 233 E C -1.542 175.133 176.600 0.125 0.000 0.924 233 E CA -0.742 55.763 56.400 0.176 0.000 0.764 233 E CB 1.031 30.799 29.700 0.113 0.000 1.104 233 E HN 0.265 nan 8.360 nan 0.000 0.406 234 L N 5.024 126.290 121.223 0.072 0.000 2.255 234 L HA 0.221 4.571 4.340 0.018 0.000 0.289 234 L C -0.057 176.764 176.870 -0.083 0.000 1.046 234 L CA -0.159 54.765 54.840 0.141 0.000 0.816 234 L CB 0.146 42.353 42.059 0.246 0.000 1.197 234 L HN 0.503 nan 8.230 nan 0.000 0.427 235 H N 4.882 124.103 119.070 0.252 0.000 2.595 235 H HA 0.390 4.956 4.556 0.017 0.000 0.346 235 H C -1.661 173.827 175.328 0.267 0.000 1.181 235 H CA -1.724 54.406 56.048 0.137 0.000 1.242 235 H CB 1.347 31.165 29.762 0.094 0.000 1.652 235 H HN 0.342 nan 8.280 nan 0.000 0.548 236 P HA -0.090 nan 4.420 nan 0.000 0.229 236 P C 0.529 178.045 177.300 0.361 0.000 1.160 236 P CA 1.112 64.364 63.100 0.253 0.000 0.777 236 P CB 0.467 32.240 31.700 0.120 0.000 0.814 237 D N -1.114 119.484 120.400 0.331 0.000 2.423 237 D HA 0.036 4.686 4.640 0.018 0.000 0.208 237 D C 0.876 177.238 176.300 0.104 0.000 1.068 237 D CA 0.494 54.639 54.000 0.241 0.000 0.860 237 D CB 0.308 41.162 40.800 0.090 0.000 0.992 237 D HN 0.209 nan 8.370 nan 0.000 0.504 238 K N -0.380 120.040 120.400 0.033 0.000 2.614 238 K HA 0.268 4.598 4.320 0.018 0.000 0.293 238 K C -1.542 175.000 176.600 -0.098 0.000 1.045 238 K CA -0.771 55.285 56.287 -0.384 0.000 0.880 238 K CB 0.970 33.297 32.500 -0.288 0.000 1.552 238 K HN 0.164 nan 8.250 nan 0.000 0.404 239 W N 0.222 121.432 121.300 -0.150 0.000 2.962 239 W HA 0.678 5.348 4.660 0.016 0.000 0.341 239 W C -1.226 175.416 176.519 0.206 0.000 1.155 239 W CA -0.994 56.419 57.345 0.113 0.000 1.165 239 W CB 1.036 30.514 29.460 0.029 0.000 1.435 239 W HN 0.793 nan 8.180 nan 0.000 0.546 240 T N -1.662 113.287 114.554 0.659 0.000 2.841 240 T HA 0.575 4.935 4.350 0.018 0.000 0.296 240 T C -1.233 173.809 174.700 0.570 0.000 1.166 240 T CA -0.742 61.659 62.100 0.502 0.000 1.007 240 T CB 1.818 70.894 68.868 0.347 0.000 1.253 240 T HN 0.372 nan 8.240 nan 0.000 0.511 241 V N 2.149 122.306 119.914 0.405 0.000 2.383 241 V HA 0.292 4.422 4.120 0.018 0.000 0.275 241 V C 0.548 176.791 176.094 0.248 0.000 1.036 241 V CA -0.799 61.676 62.300 0.293 0.000 0.889 241 V CB 0.932 32.882 31.823 0.211 0.000 0.985 241 V HN 0.885 nan 8.190 nan 0.000 0.459 242 Q N 6.420 126.337 119.800 0.194 0.000 2.310 242 Q HA 0.052 4.403 4.340 0.018 0.000 0.315 242 Q C -1.990 174.098 176.000 0.146 0.000 1.081 242 Q CA -0.837 55.049 55.803 0.138 0.000 0.981 242 Q CB 0.087 28.865 28.738 0.067 0.000 1.184 242 Q HN 0.524 nan 8.270 nan 0.000 0.389 243 P HA -0.061 nan 4.420 nan 0.000 0.265 243 P C -0.683 176.666 177.300 0.081 0.000 1.187 243 P CA 0.765 63.932 63.100 0.112 0.000 0.766 243 P CB 0.498 32.243 31.700 0.075 0.000 0.820 244 I N 3.251 123.866 120.570 0.075 0.000 2.388 244 I HA 0.123 4.304 4.170 0.018 0.000 0.281 244 I C 0.534 176.654 176.117 0.005 0.000 1.046 244 I CA -1.116 60.208 61.300 0.040 0.000 1.187 244 I CB 1.341 39.382 38.000 0.069 0.000 1.351 244 I HN 0.118 nan 8.210 nan 0.000 0.472 245 V N 5.645 125.563 119.914 0.006 0.000 2.432 245 V HA 0.468 4.598 4.120 0.018 0.000 0.271 245 V C -0.145 175.961 176.094 0.019 0.000 1.046 245 V CA -0.480 61.825 62.300 0.007 0.000 0.945 245 V CB 0.947 32.773 31.823 0.005 0.000 0.992 245 V HN 0.473 nan 8.190 nan 0.000 0.471 246 L N 7.606 128.848 121.223 0.031 0.000 2.282 246 L HA 0.541 4.891 4.340 0.018 0.000 0.288 246 L C -1.786 175.140 176.870 0.093 0.000 1.033 246 L CA -1.661 53.224 54.840 0.075 0.000 0.807 246 L CB 1.823 43.927 42.059 0.076 0.000 1.209 246 L HN 0.544 nan 8.230 nan 0.000 0.423 247 P HA 0.129 nan 4.420 nan 0.000 0.275 247 P C -0.980 176.392 177.300 0.120 0.000 1.228 247 P CA -0.379 62.744 63.100 0.039 0.000 0.786 247 P CB 1.467 33.123 31.700 -0.073 0.000 0.927 248 E N 2.043 122.278 120.200 0.059 0.000 2.102 248 E HA 0.352 4.713 4.350 0.018 0.000 0.263 248 E C -0.994 175.602 176.600 -0.006 0.000 0.894 248 E CA -0.536 55.949 56.400 0.142 0.000 0.746 248 E CB 0.568 30.337 29.700 0.115 0.000 1.129 248 E HN 0.191 nan 8.360 nan 0.000 0.416 249 K N 2.476 122.817 120.400 -0.098 0.000 2.346 249 K HA 0.482 4.812 4.320 0.018 0.000 0.238 249 K C -0.276 176.275 176.600 -0.082 0.000 1.039 249 K CA -0.732 55.377 56.287 -0.296 0.000 0.861 249 K CB 1.039 33.081 32.500 -0.763 0.000 1.278 249 K HN 0.166 nan 8.250 nan 0.000 0.460 250 D N -0.691 119.647 120.400 -0.104 0.000 2.392 250 D HA 0.034 4.685 4.640 0.018 0.000 0.206 250 D C -0.404 175.902 176.300 0.010 0.000 1.046 250 D CA 0.581 54.593 54.000 0.020 0.000 0.865 250 D CB 0.727 41.529 40.800 0.003 0.000 0.969 250 D HN 0.242 nan 8.370 nan 0.000 0.509 251 S N -0.041 115.572 115.700 -0.144 0.000 2.566 251 S HA 0.378 4.859 4.470 0.018 0.000 0.324 251 S C -1.501 172.961 174.600 -0.230 0.000 1.081 251 S CA -0.658 57.479 58.200 -0.104 0.000 1.105 251 S CB 0.061 63.199 63.200 -0.104 0.000 0.981 251 S HN 0.053 nan 8.310 nan 0.000 0.464 252 W N 4.526 125.823 121.300 -0.006 0.000 2.374 252 W HA 0.272 4.944 4.660 0.019 0.000 0.302 252 W C 1.062 177.579 176.519 -0.005 0.000 0.942 252 W CA -0.718 56.624 57.345 -0.006 0.000 1.666 252 W CB 0.641 30.098 29.460 -0.005 0.000 1.593 252 W HN 0.711 nan 8.180 nan 0.000 0.412 253 T N -2.573 112.068 114.554 0.144 0.000 2.680 253 T HA 0.004 4.364 4.350 0.018 0.000 0.314 253 T C 1.194 175.973 174.700 0.132 0.000 1.045 253 T CA -0.415 61.746 62.100 0.103 0.000 1.025 253 T CB 0.934 69.830 68.868 0.047 0.000 1.000 253 T HN 0.091 nan 8.240 nan 0.000 0.535 254 V N 2.029 121.995 119.914 0.086 0.000 2.287 254 V HA -0.209 3.921 4.120 0.018 0.000 0.248 254 V C 2.772 178.916 176.094 0.083 0.000 1.053 254 V CA 2.391 64.737 62.300 0.076 0.000 1.027 254 V CB -1.422 30.430 31.823 0.049 0.000 0.646 254 V HN 0.885 nan 8.190 nan 0.000 0.447 255 N N 0.167 118.907 118.700 0.067 0.000 2.037 255 N HA -0.242 4.509 4.740 0.018 0.000 0.196 255 N C 1.536 177.100 175.510 0.091 0.000 1.034 255 N CA 1.785 54.871 53.050 0.060 0.000 0.861 255 N CB -0.272 38.237 38.487 0.037 0.000 1.039 255 N HN 0.535 nan 8.380 nan 0.000 0.427 256 D N 0.990 121.466 120.400 0.126 0.000 2.116 256 D HA -0.162 4.489 4.640 0.018 0.000 0.193 256 D C 2.016 178.503 176.300 0.313 0.000 0.998 256 D CA 1.029 55.154 54.000 0.208 0.000 0.836 256 D CB -0.414 40.516 40.800 0.217 0.000 0.951 256 D HN 0.405 nan 8.370 nan 0.000 0.449 257 I N 0.974 121.710 120.570 0.276 0.000 2.226 257 I HA -0.290 3.891 4.170 0.018 0.000 0.245 257 I C 2.555 178.718 176.117 0.078 0.000 1.100 257 I CA 1.140 62.523 61.300 0.137 0.000 1.374 257 I CB -0.369 37.669 38.000 0.063 0.000 1.057 257 I HN 0.001 nan 8.210 nan 0.000 0.413 258 Q N 0.800 120.647 119.800 0.078 0.000 1.990 258 Q HA -0.166 4.185 4.340 0.018 0.000 0.200 258 Q C 2.267 178.303 176.000 0.059 0.000 0.980 258 Q CA 1.047 56.883 55.803 0.054 0.000 0.832 258 Q CB -0.167 28.598 28.738 0.046 0.000 0.897 258 Q HN 0.298 nan 8.270 nan 0.000 0.427 259 K N 1.032 121.473 120.400 0.068 0.000 2.127 259 K HA -0.194 4.137 4.320 0.018 0.000 0.208 259 K C 2.056 178.698 176.600 0.069 0.000 1.047 259 K CA 0.924 57.246 56.287 0.058 0.000 0.927 259 K CB -0.818 31.713 32.500 0.052 0.000 0.716 259 K HN 0.151 nan 8.250 nan 0.000 0.450 260 L N 0.858 122.142 121.223 0.102 0.000 1.970 260 L HA -0.159 4.192 4.340 0.018 0.000 0.212 260 L C 2.171 179.076 176.870 0.058 0.000 1.071 260 L CA 1.484 56.383 54.840 0.099 0.000 0.751 260 L CB -0.699 41.435 42.059 0.124 0.000 0.889 260 L HN -0.075 nan 8.230 nan 0.000 0.432 261 V N 0.546 120.484 119.914 0.039 0.000 2.324 261 V HA -0.302 3.829 4.120 0.018 0.000 0.250 261 V C 2.644 178.772 176.094 0.057 0.000 1.060 261 V CA 1.951 64.270 62.300 0.031 0.000 1.042 261 V CB -1.788 30.047 31.823 0.021 0.000 0.650 261 V HN 0.703 nan 8.190 nan 0.000 0.450 262 G N -0.442 108.395 108.800 0.062 0.000 2.440 262 G HA2 -0.272 3.698 3.960 0.018 0.000 0.218 262 G HA3 -0.272 3.698 3.960 0.018 0.000 0.218 262 G C 1.673 176.639 174.900 0.109 0.000 1.154 262 G CA 1.027 46.173 45.100 0.076 0.000 0.767 262 G HN 0.502 nan 8.290 nan 0.000 0.552 263 K N -0.372 120.083 120.400 0.091 0.000 2.103 263 K HA 0.140 4.471 4.320 0.018 0.000 0.204 263 K C 2.388 179.098 176.600 0.184 0.000 1.052 263 K CA 0.292 56.650 56.287 0.118 0.000 0.945 263 K CB -0.178 32.357 32.500 0.058 0.000 0.722 263 K HN 0.120 nan 8.250 nan 0.000 0.443 264 L N 1.848 123.143 121.223 0.118 0.000 2.131 264 L HA -0.175 4.175 4.340 0.018 0.000 0.210 264 L C 1.891 178.833 176.870 0.118 0.000 1.092 264 L CA 1.522 56.421 54.840 0.099 0.000 0.759 264 L CB -1.243 40.843 42.059 0.044 0.000 0.903 264 L HN 0.293 nan 8.230 nan 0.000 0.435 265 N N -0.940 117.836 118.700 0.127 0.000 2.106 265 N HA -0.237 4.513 4.740 0.018 0.000 0.188 265 N C 1.757 177.349 175.510 0.138 0.000 1.029 265 N CA 1.314 54.432 53.050 0.113 0.000 0.848 265 N CB -0.277 38.277 38.487 0.111 0.000 1.007 265 N HN 0.425 nan 8.380 nan 0.000 0.423 266 W N 2.131 123.447 121.300 0.026 0.000 2.342 266 W HA -0.111 4.561 4.660 0.020 0.000 0.297 266 W C 2.275 178.816 176.519 0.036 0.000 1.213 266 W CA 2.117 59.477 57.345 0.024 0.000 1.251 266 W CB -0.262 29.205 29.460 0.013 0.000 1.136 266 W HN 0.065 nan 8.180 nan 0.000 0.526 267 A N -0.588 122.394 122.820 0.270 0.000 2.014 267 A HA -0.129 4.201 4.320 0.018 0.000 0.218 267 A C 1.954 179.581 177.584 0.072 0.000 1.163 267 A CA 1.763 53.926 52.037 0.209 0.000 0.652 267 A CB -1.039 18.136 19.000 0.292 0.000 0.808 267 A HN 0.223 nan 8.150 nan 0.000 0.449 268 S N 0.130 115.842 115.700 0.019 0.000 2.442 268 S HA -0.159 4.321 4.470 0.018 0.000 0.236 268 S C 1.960 176.500 174.600 -0.102 0.000 1.007 268 S CA 1.175 59.368 58.200 -0.012 0.000 0.965 268 S CB -0.214 62.982 63.200 -0.007 0.000 0.773 268 S HN 0.601 nan 8.310 nan 0.000 0.504 269 Q N 0.925 120.599 119.800 -0.211 0.000 2.016 269 Q HA 0.076 4.427 4.340 0.018 0.000 0.200 269 Q C 2.242 178.063 176.000 -0.299 0.000 0.978 269 Q CA 1.153 56.772 55.803 -0.306 0.000 0.833 269 Q CB -0.395 28.092 28.738 -0.418 0.000 0.895 269 Q HN 0.557 nan 8.270 nan 0.000 0.427 270 I N -1.027 119.347 120.570 -0.327 0.000 2.339 270 I HA -0.147 4.033 4.170 0.018 0.000 0.245 270 I C 0.338 176.269 176.117 -0.309 0.000 1.096 270 I CA 0.517 61.619 61.300 -0.330 0.000 1.408 270 I CB -0.014 37.701 38.000 -0.474 0.000 1.092 270 I HN -0.001 nan 8.210 nan 0.000 0.423 271 Y N 1.394 121.642 120.300 -0.086 0.000 2.334 271 Y HA 0.360 4.920 4.550 0.016 0.000 0.328 271 Y C -2.290 173.580 175.900 -0.049 0.000 1.130 271 Y CA -2.845 55.231 58.100 -0.041 0.000 1.163 271 Y CB 0.248 38.701 38.460 -0.012 0.000 1.207 271 Y HN -0.133 nan 8.280 nan 0.000 0.471 272 P HA 0.291 nan 4.420 nan 0.000 0.288 272 P C 0.251 177.582 177.300 0.051 0.000 1.267 272 P CA -0.073 63.057 63.100 0.050 0.000 0.815 272 P CB 1.331 33.044 31.700 0.023 0.000 0.989 273 G N 2.333 111.146 108.800 0.022 0.000 2.147 273 G HA2 -0.193 3.778 3.960 0.018 0.000 0.244 273 G HA3 -0.193 3.778 3.960 0.018 0.000 0.244 273 G C 0.147 175.051 174.900 0.007 0.000 1.005 273 G CA -0.537 44.570 45.100 0.010 0.000 0.713 273 G HN 0.418 nan 8.290 nan 0.000 0.515 274 I N -0.298 120.282 120.570 0.016 0.000 2.638 274 I HA 0.492 4.673 4.170 0.018 0.000 0.286 274 I C 0.605 176.720 176.117 -0.004 0.000 1.088 274 I CA 0.162 61.465 61.300 0.005 0.000 1.397 274 I CB 1.347 39.361 38.000 0.022 0.000 1.414 274 I HN 0.032 nan 8.210 nan 0.000 0.566 275 K N 2.833 123.225 120.400 -0.014 0.000 2.435 275 K HA 0.536 4.867 4.320 0.018 0.000 0.251 275 K C 0.103 176.690 176.600 -0.023 0.000 0.954 275 K CA -0.486 55.790 56.287 -0.018 0.000 0.820 275 K CB 2.363 34.848 32.500 -0.025 0.000 1.292 275 K HN 0.358 nan 8.250 nan 0.000 0.436 276 V N -1.228 118.673 119.914 -0.022 0.000 3.392 276 V HA 0.272 4.402 4.120 0.018 0.000 0.294 276 V C 1.595 177.670 176.094 -0.031 0.000 1.561 276 V CA -0.019 62.265 62.300 -0.027 0.000 1.056 276 V CB 0.365 32.182 31.823 -0.010 0.000 0.882 276 V HN 0.712 nan 8.190 nan 0.000 0.440 277 R N 0.846 121.329 120.500 -0.028 0.000 2.119 277 R HA -0.196 4.154 4.340 0.018 0.000 0.246 277 R C 2.188 178.467 176.300 -0.036 0.000 1.146 277 R CA 2.689 58.772 56.100 -0.028 0.000 0.962 277 R CB -0.077 30.207 30.300 -0.027 0.000 0.863 277 R HN 0.603 nan 8.270 nan 0.000 0.442 278 Q N -0.319 119.453 119.800 -0.047 0.000 2.354 278 Q HA 0.045 4.396 4.340 0.018 0.000 0.203 278 Q C 0.626 176.581 176.000 -0.076 0.000 0.933 278 Q CA 0.247 56.016 55.803 -0.057 0.000 0.901 278 Q CB 0.208 28.910 28.738 -0.060 0.000 1.007 278 Q HN 0.245 nan 8.270 nan 0.000 0.495 282 L N 2.017 123.216 121.223 -0.040 0.000 2.549 282 L HA -0.033 4.317 4.340 0.018 0.000 0.230 282 L C 1.421 178.281 176.870 -0.017 0.000 1.162 282 L CA 1.157 55.975 54.840 -0.037 0.000 0.834 282 L CB -0.133 41.888 42.059 -0.065 0.000 0.947 282 L HN 0.234 nan 8.230 nan 0.000 0.452 283 L N -1.201 120.015 121.223 -0.011 0.000 2.585 283 L HA 0.133 4.484 4.340 0.018 0.000 0.226 283 L C 0.969 177.840 176.870 0.002 0.000 1.113 283 L CA 0.269 55.110 54.840 0.001 0.000 0.876 283 L CB -0.714 41.348 42.059 0.004 0.000 1.072 283 L HN 0.175 nan 8.230 nan 0.000 0.468 284 R N 0.578 121.077 120.500 -0.002 0.000 2.504 284 R HA 0.141 4.491 4.340 0.018 0.000 0.291 284 R C 1.298 177.600 176.300 0.002 0.000 0.974 284 R CA 0.800 56.900 56.100 -0.001 0.000 1.077 284 R CB -0.149 30.148 30.300 -0.004 0.000 0.926 284 R HN 0.365 nan 8.270 nan 0.000 0.407 285 G N 2.424 111.226 108.800 0.004 0.000 2.187 285 G HA2 -0.358 3.612 3.960 0.018 0.000 0.261 285 G HA3 -0.358 3.612 3.960 0.018 0.000 0.261 285 G C 0.360 175.265 174.900 0.008 0.000 1.000 285 G CA 0.774 45.878 45.100 0.006 0.000 0.718 285 G HN 0.767 nan 8.290 nan 0.000 0.519 286 T N -1.578 112.982 114.554 0.010 0.000 2.946 286 T HA 0.414 4.774 4.350 0.018 0.000 0.311 286 T C 1.373 176.081 174.700 0.013 0.000 1.063 286 T CA 0.669 62.778 62.100 0.014 0.000 1.139 286 T CB 1.351 70.229 68.868 0.017 0.000 0.994 286 T HN 0.765 nan 8.240 nan 0.000 0.547 287 K N 0.702 121.110 120.400 0.014 0.000 2.354 287 K HA 0.579 4.909 4.320 0.018 0.000 0.194 287 K C 0.474 177.082 176.600 0.014 0.000 1.045 287 K CA -0.197 56.098 56.287 0.013 0.000 1.026 287 K CB 0.556 33.063 32.500 0.012 0.000 0.866 287 K HN 0.749 nan 8.250 nan 0.000 0.530 288 A N 0.565 123.395 122.820 0.017 0.000 2.608 288 A HA 0.368 4.698 4.320 0.018 0.000 0.292 288 A C 0.027 177.624 177.584 0.021 0.000 1.066 288 A CA -0.806 51.241 52.037 0.017 0.000 0.676 288 A CB 0.765 19.774 19.000 0.015 0.000 1.277 288 A HN -0.016 nan 8.150 nan 0.000 0.413 289 L N 0.874 122.109 121.223 0.019 0.000 2.093 289 L HA -0.085 4.265 4.340 0.018 0.000 0.208 289 L C 2.752 179.637 176.870 0.025 0.000 1.085 289 L CA 2.918 57.772 54.840 0.023 0.000 0.755 289 L CB -1.887 40.183 42.059 0.018 0.000 0.904 289 L HN 1.040 nan 8.230 nan 0.000 0.435 290 T N -2.967 111.598 114.554 0.018 0.000 3.072 290 T HA -0.097 4.263 4.350 0.018 0.000 0.266 290 T C 0.853 175.566 174.700 0.022 0.000 1.127 290 T CA -0.164 61.945 62.100 0.016 0.000 1.107 290 T CB -0.251 68.622 68.868 0.009 0.000 0.910 290 T HN 0.356 nan 8.240 nan 0.000 0.513 291 E N 1.016 121.232 120.200 0.026 0.000 2.437 291 E HA 0.204 4.564 4.350 0.018 0.000 0.263 291 E C -1.033 175.594 176.600 0.044 0.000 1.030 291 E CA -0.341 56.077 56.400 0.030 0.000 0.934 291 E CB 0.628 30.344 29.700 0.028 0.000 0.943 291 E HN 0.137 nan 8.360 nan 0.000 0.444 292 V N 5.711 125.652 119.914 0.045 0.000 2.398 292 V HA 0.311 4.441 4.120 0.018 0.000 0.286 292 V C -0.377 175.758 176.094 0.068 0.000 1.026 292 V CA -0.624 61.716 62.300 0.067 0.000 0.868 292 V CB 1.162 33.019 31.823 0.056 0.000 0.982 292 V HN 0.506 nan 8.190 nan 0.000 0.443 293 I N 7.552 128.177 120.570 0.092 0.000 2.406 293 I HA 0.480 4.661 4.170 0.018 0.000 0.290 293 I C -2.228 173.936 176.117 0.077 0.000 0.999 293 I CA -2.236 59.103 61.300 0.066 0.000 1.124 293 I CB 2.050 40.076 38.000 0.043 0.000 1.289 293 I HN 0.440 nan 8.210 nan 0.000 0.441 294 P HA 0.243 nan 4.420 nan 0.000 0.281 294 P C -0.764 176.529 177.300 -0.011 0.000 1.252 294 P CA -0.340 62.787 63.100 0.044 0.000 0.778 294 P CB 0.676 32.395 31.700 0.033 0.000 0.895 295 L N 3.101 124.293 121.223 -0.051 0.000 2.410 295 L HA 0.142 4.493 4.340 0.018 0.000 0.273 295 L C 1.901 178.722 176.870 -0.082 0.000 1.152 295 L CA -0.336 54.419 54.840 -0.141 0.000 0.855 295 L CB 0.030 41.922 42.059 -0.278 0.000 1.129 295 L HN 0.484 nan 8.230 nan 0.000 0.463 296 T N -1.280 113.226 114.554 -0.080 0.000 2.750 296 T HA -0.028 4.333 4.350 0.018 0.000 0.351 296 T C 0.962 175.630 174.700 -0.052 0.000 1.082 296 T CA -0.025 62.044 62.100 -0.053 0.000 1.022 296 T CB 0.885 69.724 68.868 -0.050 0.000 1.249 296 T HN 0.755 nan 8.240 nan 0.000 0.520 297 E N 0.097 120.274 120.200 -0.038 0.000 2.051 297 E HA -0.111 4.249 4.350 0.018 0.000 0.189 297 E C 2.037 178.612 176.600 -0.042 0.000 0.979 297 E CA 0.867 57.247 56.400 -0.033 0.000 0.803 297 E CB -0.090 29.596 29.700 -0.023 0.000 0.761 297 E HN 0.761 nan 8.360 nan 0.000 0.451 298 E N 0.543 120.718 120.200 -0.043 0.000 2.268 298 E HA -0.100 4.261 4.350 0.018 0.000 0.195 298 E C 1.599 178.161 176.600 -0.064 0.000 0.995 298 E CA 0.963 57.335 56.400 -0.046 0.000 0.836 298 E CB -0.128 29.549 29.700 -0.039 0.000 0.763 298 E HN 0.336 nan 8.360 nan 0.000 0.491 299 A N 0.940 123.711 122.820 -0.081 0.000 1.854 299 A HA -0.148 4.183 4.320 0.018 0.000 0.214 299 A C 2.134 179.636 177.584 -0.137 0.000 1.192 299 A CA 1.376 53.340 52.037 -0.120 0.000 0.611 299 A CB -0.424 18.488 19.000 -0.146 0.000 0.832 299 A HN 0.154 nan 8.150 nan 0.000 0.442 300 E N -0.447 119.683 120.200 -0.117 0.000 2.267 300 E HA -0.160 4.200 4.350 0.018 0.000 0.197 300 E C 1.678 178.236 176.600 -0.069 0.000 0.998 300 E CA 1.106 57.447 56.400 -0.098 0.000 0.830 300 E CB -0.259 29.406 29.700 -0.057 0.000 0.751 300 E HN 0.523 nan 8.360 nan 0.000 0.491 301 L N 0.810 121.996 121.223 -0.062 0.000 2.071 301 L HA -0.033 4.318 4.340 0.018 0.000 0.201 301 L C 2.159 179.000 176.870 -0.050 0.000 1.076 301 L CA 2.213 57.025 54.840 -0.046 0.000 0.755 301 L CB -0.859 41.177 42.059 -0.038 0.000 0.915 301 L HN 0.254 nan 8.230 nan 0.000 0.445 302 E N -0.131 120.034 120.200 -0.058 0.000 2.118 302 E HA -0.293 4.067 4.350 0.018 0.000 0.195 302 E C 2.161 178.723 176.600 -0.062 0.000 0.992 302 E CA 1.720 58.087 56.400 -0.055 0.000 0.804 302 E CB -0.910 28.757 29.700 -0.056 0.000 0.741 302 E HN 0.436 nan 8.360 nan 0.000 0.458 303 L N 1.586 122.759 121.223 -0.084 0.000 2.042 303 L HA -0.138 4.213 4.340 0.018 0.000 0.210 303 L C 2.453 179.293 176.870 -0.051 0.000 1.076 303 L CA 2.341 57.129 54.840 -0.087 0.000 0.749 303 L CB -0.953 41.023 42.059 -0.140 0.000 0.893 303 L HN 0.244 nan 8.230 nan 0.000 0.432 304 A N -0.856 121.938 122.820 -0.042 0.000 1.898 304 A HA -0.178 4.153 4.320 0.018 0.000 0.216 304 A C 2.131 179.698 177.584 -0.029 0.000 1.181 304 A CA 1.600 53.622 52.037 -0.025 0.000 0.620 304 A CB -0.585 18.403 19.000 -0.020 0.000 0.819 304 A HN 0.633 nan 8.150 nan 0.000 0.442 305 E N -0.156 120.024 120.200 -0.034 0.000 2.274 305 E HA -0.104 4.257 4.350 0.018 0.000 0.194 305 E C 1.293 177.869 176.600 -0.040 0.000 0.996 305 E CA 0.645 57.026 56.400 -0.032 0.000 0.840 305 E CB -0.100 29.583 29.700 -0.029 0.000 0.772 305 E HN 0.499 nan 8.360 nan 0.000 0.491 306 N N 0.800 119.471 118.700 -0.048 0.000 2.333 306 N HA -0.023 4.728 4.740 0.018 0.000 0.178 306 N C 1.525 176.985 175.510 -0.083 0.000 1.018 306 N CA 0.607 53.620 53.050 -0.063 0.000 0.882 306 N CB 0.022 38.475 38.487 -0.057 0.000 0.984 306 N HN 0.100 nan 8.380 nan 0.000 0.434 307 R N 0.798 121.263 120.500 -0.059 0.000 2.096 307 R HA -0.005 4.346 4.340 0.018 0.000 0.235 307 R C 1.711 177.972 176.300 -0.066 0.000 1.127 307 R CA 0.816 56.882 56.100 -0.056 0.000 0.968 307 R CB -0.013 30.273 30.300 -0.023 0.000 0.861 307 R HN 0.210 nan 8.270 nan 0.000 0.440 308 E N 0.838 121.007 120.200 -0.050 0.000 2.051 308 E HA -0.171 4.190 4.350 0.018 0.000 0.192 308 E C 2.047 178.614 176.600 -0.054 0.000 0.991 308 E CA 1.176 57.552 56.400 -0.039 0.000 0.799 308 E CB -0.088 29.597 29.700 -0.026 0.000 0.748 308 E HN 0.360 nan 8.360 nan 0.000 0.449 309 I N 1.017 121.540 120.570 -0.077 0.000 2.226 309 I HA -0.268 3.913 4.170 0.018 0.000 0.245 309 I C 2.298 178.262 176.117 -0.254 0.000 1.100 309 I CA 0.869 62.112 61.300 -0.094 0.000 1.374 309 I CB -0.297 37.653 38.000 -0.083 0.000 1.057 309 I HN 0.054 nan 8.210 nan 0.000 0.413 310 L N 0.507 121.507 121.223 -0.372 0.000 2.549 310 L HA -0.134 4.216 4.340 0.018 0.000 0.229 310 L C 2.217 178.939 176.870 -0.248 0.000 1.158 310 L CA 0.971 55.464 54.840 -0.579 0.000 0.842 310 L CB -0.619 41.218 42.059 -0.369 0.000 0.952 310 L HN 0.279 nan 8.230 nan 0.000 0.452 311 K N 0.089 120.428 120.400 -0.102 0.000 2.186 311 K HA -0.044 4.287 4.320 0.018 0.000 0.202 311 K C 0.930 177.571 176.600 0.069 0.000 1.052 311 K CA -0.011 56.273 56.287 -0.005 0.000 0.965 311 K CB 0.093 32.591 32.500 -0.003 0.000 0.746 311 K HN 0.199 nan 8.250 nan 0.000 0.457 312 E N 3.215 123.473 120.200 0.097 0.000 2.652 312 E HA -0.059 4.302 4.350 0.018 0.000 0.255 312 E C -2.317 174.454 176.600 0.285 0.000 0.952 312 E CA -1.110 55.400 56.400 0.183 0.000 0.947 312 E CB 0.485 30.324 29.700 0.232 0.000 0.912 312 E HN -0.002 nan 8.360 nan 0.000 0.489 313 P HA 0.122 nan 4.420 nan 0.000 0.293 313 P C -0.922 176.469 177.300 0.152 0.000 1.300 313 P CA -0.362 62.838 63.100 0.168 0.000 0.792 313 P CB 1.109 32.862 31.700 0.089 0.000 0.925 314 V N 5.026 125.013 119.914 0.122 0.000 2.357 314 V HA 0.301 4.431 4.120 0.018 0.000 0.284 314 V C 0.620 176.739 176.094 0.041 0.000 1.018 314 V CA -0.560 61.754 62.300 0.023 0.000 0.841 314 V CB 0.684 32.385 31.823 -0.202 0.000 0.991 314 V HN 0.712 nan 8.190 nan 0.000 0.437 315 H N 2.802 121.732 119.070 -0.234 0.000 2.615 315 H HA 0.936 5.502 4.556 0.017 0.000 0.346 315 H C -0.130 174.621 175.328 -0.963 0.000 1.200 315 H CA -0.920 54.853 56.048 -0.458 0.000 1.264 315 H CB 2.358 31.921 29.762 -0.332 0.000 1.699 315 H HN 0.748 nan 8.280 nan 0.000 0.567 316 G N -0.568 107.225 108.800 -1.678 0.000 2.682 316 G HA2 0.494 4.464 3.960 0.018 0.000 0.290 316 G HA3 0.494 4.464 3.960 0.018 0.000 0.290 316 G C -1.573 172.523 174.900 -1.339 0.000 1.425 316 G CA -0.574 43.280 45.100 -2.076 0.000 0.807 316 G HN 0.573 nan 8.290 nan 0.000 0.482 317 V N -0.224 119.319 119.914 -0.618 0.000 2.960 317 V HA 0.578 4.708 4.120 0.018 0.000 0.315 317 V C -0.762 175.353 176.094 0.035 0.000 1.087 317 V CA -0.876 61.242 62.300 -0.302 0.000 0.982 317 V CB 1.669 33.431 31.823 -0.102 0.000 1.039 317 V HN 0.647 nan 8.190 nan 0.000 0.437 318 Y N 0.177 120.624 120.300 0.244 0.000 2.356 318 Y HA 0.386 4.947 4.550 0.018 0.000 0.341 318 Y C 0.044 176.138 175.900 0.324 0.000 1.343 318 Y CA -1.162 57.125 58.100 0.311 0.000 1.570 318 Y CB 0.368 38.965 38.460 0.227 0.000 1.558 318 Y HN 0.589 nan 8.280 nan 0.000 0.557 319 Y N 1.279 121.819 120.300 0.400 0.000 2.335 319 Y HA 0.169 4.729 4.550 0.017 0.000 0.331 319 Y C -0.370 175.625 175.900 0.157 0.000 1.094 319 Y CA -0.567 57.694 58.100 0.267 0.000 1.253 319 Y CB 0.577 39.256 38.460 0.364 0.000 1.203 319 Y HN 0.496 nan 8.280 nan 0.000 0.508 320 D N 8.527 128.722 120.400 -0.342 0.000 2.461 320 D HA 0.278 4.929 4.640 0.018 0.000 0.240 320 D C -2.198 173.626 176.300 -0.793 0.000 1.094 320 D CA -2.664 51.090 54.000 -0.410 0.000 0.868 320 D CB 1.869 42.570 40.800 -0.166 0.000 1.062 320 D HN 0.304 nan 8.370 nan 0.000 0.530 321 P HA -0.123 nan 4.420 nan 0.000 0.222 321 P C 0.985 178.115 177.300 -0.283 0.000 1.142 321 P CA 0.928 63.659 63.100 -0.615 0.000 0.788 321 P CB 0.184 31.710 31.700 -0.290 0.000 0.767 322 S N -2.626 112.938 115.700 -0.227 0.000 2.593 322 S HA 0.121 4.602 4.470 0.018 0.000 0.217 322 S C 0.630 175.162 174.600 -0.113 0.000 0.966 322 S CA -0.065 58.058 58.200 -0.129 0.000 0.914 322 S CB -0.519 62.622 63.200 -0.098 0.000 0.776 322 S HN 0.094 nan 8.310 nan 0.000 0.523 323 K N 0.725 121.039 120.400 -0.142 0.000 2.350 323 K HA 0.424 4.754 4.320 0.018 0.000 0.241 323 K C -1.147 175.399 176.600 -0.090 0.000 0.994 323 K CA -0.916 55.310 56.287 -0.102 0.000 0.839 323 K CB 0.907 33.353 32.500 -0.091 0.000 1.244 323 K HN 0.048 nan 8.250 nan 0.000 0.443 324 D N 1.160 121.502 120.400 -0.096 0.000 2.344 324 D HA 0.187 4.837 4.640 0.018 0.000 0.244 324 D C -0.519 175.665 176.300 -0.193 0.000 1.134 324 D CA 0.040 53.964 54.000 -0.126 0.000 0.930 324 D CB 0.978 41.699 40.800 -0.132 0.000 1.175 324 D HN 0.160 nan 8.370 nan 0.000 0.437 325 L N 2.828 123.890 121.223 -0.268 0.000 2.282 325 L HA 0.453 4.803 4.340 0.018 0.000 0.288 325 L C -0.271 176.306 176.870 -0.487 0.000 1.033 325 L CA -0.498 54.077 54.840 -0.442 0.000 0.807 325 L CB 1.116 42.842 42.059 -0.554 0.000 1.209 325 L HN 0.192 nan 8.230 nan 0.000 0.423 326 I N 3.257 123.451 120.570 -0.628 0.000 2.499 326 I HA 0.533 4.713 4.170 0.018 0.000 0.288 326 I C -0.375 175.306 176.117 -0.726 0.000 1.048 326 I CA -0.461 60.410 61.300 -0.716 0.000 1.062 326 I CB 2.138 39.591 38.000 -0.912 0.000 1.238 326 I HN 0.577 nan 8.210 nan 0.000 0.426 327 A N 5.561 128.029 122.820 -0.586 0.000 2.318 327 A HA 0.652 4.982 4.320 0.018 0.000 0.317 327 A C -0.779 176.751 177.584 -0.089 0.000 1.159 327 A CA -0.467 51.364 52.037 -0.343 0.000 0.799 327 A CB 1.283 19.979 19.000 -0.506 0.000 1.194 327 A HN 0.749 nan 8.150 nan 0.000 0.479 328 E N 2.664 122.931 120.200 0.111 0.000 2.187 328 E HA 0.651 5.012 4.350 0.018 0.000 0.268 328 E C -1.337 175.407 176.600 0.239 0.000 0.896 328 E CA -0.445 56.074 56.400 0.199 0.000 0.766 328 E CB 1.231 31.085 29.700 0.257 0.000 1.142 328 E HN 0.657 nan 8.360 nan 0.000 0.408 329 I N 2.781 123.485 120.570 0.224 0.000 2.603 329 I HA 0.310 4.490 4.170 0.018 0.000 0.300 329 I C -0.726 175.541 176.117 0.250 0.000 1.017 329 I CA -0.932 60.514 61.300 0.244 0.000 1.098 329 I CB 2.042 40.145 38.000 0.173 0.000 1.279 329 I HN 0.434 nan 8.210 nan 0.000 0.437 330 Q N 3.581 123.561 119.800 0.299 0.000 2.375 330 Q HA 0.361 4.711 4.340 0.018 0.000 0.271 330 Q C -0.836 175.348 176.000 0.306 0.000 1.074 330 Q CA -0.810 55.146 55.803 0.254 0.000 0.808 330 Q CB 2.483 31.312 28.738 0.151 0.000 1.327 330 Q HN 0.309 nan 8.270 nan 0.000 0.441 331 K N 1.952 122.450 120.400 0.164 0.000 2.250 331 K HA 0.074 4.404 4.320 0.018 0.000 0.285 331 K C -0.332 176.157 176.600 -0.186 0.000 1.097 331 K CA 0.031 56.189 56.287 -0.214 0.000 0.913 331 K CB 0.597 32.923 32.500 -0.289 0.000 1.179 331 K HN 0.605 nan 8.250 nan 0.000 0.462 332 Q N 3.691 123.372 119.800 -0.199 0.000 2.579 332 Q HA 0.163 4.514 4.340 0.018 0.000 0.344 332 Q C -0.449 175.456 176.000 -0.157 0.000 0.997 332 Q CA 0.015 55.746 55.803 -0.120 0.000 0.991 332 Q CB 0.116 28.821 28.738 -0.055 0.000 1.279 332 Q HN 1.002 nan 8.270 nan 0.000 0.420 333 G N 0.742 109.419 108.800 -0.206 0.000 2.371 333 G HA2 -0.182 3.789 3.960 0.018 0.000 0.663 333 G HA3 -0.182 3.789 3.960 0.018 0.000 0.663 333 G C -1.454 173.290 174.900 -0.259 0.000 1.311 333 G CA -0.948 44.050 45.100 -0.171 0.000 0.985 333 G HN 0.333 nan 8.290 nan 0.000 0.566 334 Q N 0.282 119.974 119.800 -0.180 0.000 2.297 334 Q HA 0.421 4.771 4.340 0.018 0.000 0.267 334 Q C 1.566 177.439 176.000 -0.211 0.000 1.006 334 Q CA 1.388 57.080 55.803 -0.186 0.000 0.896 334 Q CB 0.276 28.942 28.738 -0.120 0.000 1.186 334 Q HN 2.488 nan 8.270 nan 0.000 0.392 335 G N 3.253 111.898 108.800 -0.259 0.000 2.220 335 G HA2 -0.334 3.637 3.960 0.018 0.000 0.269 335 G HA3 -0.334 3.637 3.960 0.018 0.000 0.269 335 G C 0.048 174.801 174.900 -0.245 0.000 0.977 335 G CA 0.492 45.517 45.100 -0.126 0.000 0.634 335 G HN 0.618 nan 8.290 nan 0.000 0.539 336 Q N -0.631 118.896 119.800 -0.456 0.000 2.290 336 Q HA 0.552 4.903 4.340 0.018 0.000 0.259 336 Q C -0.851 174.818 176.000 -0.552 0.000 0.941 336 Q CA -0.655 54.960 55.803 -0.314 0.000 0.912 336 Q CB 0.822 29.461 28.738 -0.165 0.000 1.244 336 Q HN 0.431 nan 8.270 nan 0.000 0.441 337 W N 0.928 122.293 121.300 0.109 0.000 2.844 337 W HA 0.472 5.142 4.660 0.017 0.000 0.340 337 W C -0.345 176.233 176.519 0.099 0.000 1.093 337 W CA -0.708 56.710 57.345 0.121 0.000 1.212 337 W CB 1.683 31.255 29.460 0.186 0.000 1.422 337 W HN 0.434 nan 8.180 nan 0.000 0.515 338 T N -0.293 114.451 114.554 0.316 0.000 2.863 338 T HA 0.779 5.139 4.350 0.018 0.000 0.285 338 T C -1.319 173.528 174.700 0.245 0.000 1.009 338 T CA -0.754 61.440 62.100 0.157 0.000 0.989 338 T CB 1.619 70.528 68.868 0.067 0.000 1.004 338 T HN 0.510 nan 8.240 nan 0.000 0.455 339 Y N 0.272 120.585 120.300 0.022 0.000 2.544 339 Y HA 0.707 5.266 4.550 0.015 0.000 0.342 339 Y C -1.304 174.622 175.900 0.043 0.000 1.062 339 Y CA -1.244 56.885 58.100 0.049 0.000 1.023 339 Y CB 1.846 40.327 38.460 0.035 0.000 1.308 339 Y HN 0.807 nan 8.280 nan 0.000 0.457 340 Q N 4.487 124.430 119.800 0.238 0.000 2.331 340 Q HA 0.601 4.952 4.340 0.018 0.000 0.272 340 Q C -1.674 174.509 176.000 0.304 0.000 1.062 340 Q CA -0.778 55.140 55.803 0.192 0.000 0.806 340 Q CB 3.019 31.849 28.738 0.154 0.000 1.312 340 Q HN 0.935 nan 8.270 nan 0.000 0.431 341 I N 3.476 124.209 120.570 0.272 0.000 2.404 341 I HA 0.557 4.737 4.170 0.018 0.000 0.293 341 I C -0.878 175.316 176.117 0.129 0.000 0.992 341 I CA -1.048 60.312 61.300 0.101 0.000 1.149 341 I CB 1.069 39.135 38.000 0.109 0.000 1.315 341 I HN 0.714 nan 8.210 nan 0.000 0.446 342 Y N 2.957 123.218 120.300 -0.064 0.000 2.689 342 Y HA 0.519 5.078 4.550 0.016 0.000 0.333 342 Y C -0.179 175.653 175.900 -0.114 0.000 1.190 342 Y CA -0.875 57.191 58.100 -0.057 0.000 1.063 342 Y CB 1.191 39.634 38.460 -0.028 0.000 1.294 342 Y HN 0.429 nan 8.280 nan 0.000 0.466 343 Q N -0.358 119.509 119.800 0.111 0.000 2.404 343 Q HA 0.293 4.644 4.340 0.018 0.000 0.262 343 Q C -0.797 175.269 176.000 0.109 0.000 0.846 343 Q CA 0.190 55.995 55.803 0.004 0.000 0.978 343 Q CB 1.386 30.121 28.738 -0.005 0.000 1.156 343 Q HN 0.708 nan 8.270 nan 0.000 0.548 344 E N 1.581 121.881 120.200 0.167 0.000 2.241 344 E HA 0.298 4.658 4.350 0.018 0.000 0.263 344 E C -2.697 173.853 176.600 -0.084 0.000 0.882 344 E CA -2.255 54.169 56.400 0.040 0.000 0.769 344 E CB 2.115 31.803 29.700 -0.021 0.000 1.185 344 E HN -0.123 nan 8.360 nan 0.000 0.415 345 P HA -0.164 nan 4.420 nan 0.000 0.255 345 P C -0.418 176.398 177.300 -0.807 0.000 1.141 345 P CA 1.296 63.861 63.100 -0.892 0.000 0.767 345 P CB -0.240 30.830 31.700 -1.050 0.000 0.726 346 F N 0.019 119.716 119.950 -0.422 0.000 2.590 346 F HA -0.282 4.254 4.527 0.015 0.000 0.471 346 F C 0.764 176.448 175.800 -0.194 0.000 0.551 346 F CA 0.365 58.209 58.000 -0.260 0.000 1.228 346 F CB -1.179 37.721 39.000 -0.166 0.000 1.862 346 F HN 0.308 nan 8.300 nan 0.000 0.271 347 K N 2.452 122.839 120.400 -0.022 0.000 2.229 347 K HA 0.226 4.556 4.320 0.018 0.000 0.247 347 K C -0.155 176.450 176.600 0.009 0.000 1.117 347 K CA -0.379 55.884 56.287 -0.040 0.000 1.036 347 K CB 0.246 32.733 32.500 -0.022 0.000 1.654 347 K HN 0.074 nan 8.250 nan 0.000 0.405 348 N N 2.348 121.039 118.700 -0.016 0.000 2.518 348 N HA 0.061 4.811 4.740 0.018 0.000 0.266 348 N C 0.959 176.601 175.510 0.220 0.000 1.196 348 N CA 0.102 53.226 53.050 0.123 0.000 0.947 348 N CB 1.142 39.691 38.487 0.104 0.000 1.098 348 N HN 0.342 nan 8.380 nan 0.000 0.450 349 L N 0.579 121.998 121.223 0.326 0.000 2.253 349 L HA 0.199 4.549 4.340 0.018 0.000 0.205 349 L C 0.919 178.108 176.870 0.531 0.000 1.078 349 L CA 0.684 55.806 54.840 0.471 0.000 0.805 349 L CB 0.090 42.413 42.059 0.439 0.000 0.963 349 L HN 0.504 nan 8.230 nan 0.000 0.459 350 K N -0.247 120.396 120.400 0.406 0.000 2.568 350 K HA 0.382 4.713 4.320 0.018 0.000 0.273 350 K C -1.366 175.328 176.600 0.156 0.000 0.951 350 K CA -0.443 56.015 56.287 0.286 0.000 0.854 350 K CB 2.201 34.868 32.500 0.278 0.000 1.424 350 K HN -0.019 nan 8.250 nan 0.000 0.427 351 T N -1.043 113.490 114.554 -0.035 0.000 2.883 351 T HA 0.900 5.260 4.350 0.018 0.000 0.296 351 T C -0.223 174.075 174.700 -0.670 0.000 1.117 351 T CA -0.539 61.371 62.100 -0.316 0.000 1.006 351 T CB 1.955 70.713 68.868 -0.183 0.000 1.191 351 T HN 0.791 nan 8.240 nan 0.000 0.508 352 G N 0.059 108.151 108.800 -1.180 0.000 2.506 352 G HA2 0.591 4.561 3.960 0.018 0.000 0.292 352 G HA3 0.591 4.561 3.960 0.018 0.000 0.292 352 G C -2.169 172.245 174.900 -0.809 0.000 1.425 352 G CA -0.988 43.464 45.100 -1.080 0.000 0.788 352 G HN 0.809 nan 8.290 nan 0.000 0.490 353 K N -0.372 119.765 120.400 -0.438 0.000 2.464 353 K HA 0.651 4.981 4.320 0.018 0.000 0.253 353 K C -1.828 174.705 176.600 -0.111 0.000 0.933 353 K CA -0.825 55.345 56.287 -0.195 0.000 0.801 353 K CB 1.941 34.383 32.500 -0.096 0.000 1.271 353 K HN 0.408 nan 8.250 nan 0.000 0.430 354 Y N 1.121 121.560 120.300 0.231 0.000 2.328 354 Y HA 0.470 5.030 4.550 0.016 0.000 0.336 354 Y C 0.262 176.271 175.900 0.182 0.000 0.960 354 Y CA -0.877 57.352 58.100 0.215 0.000 1.134 354 Y CB 1.945 40.561 38.460 0.260 0.000 1.166 354 Y HN 0.681 nan 8.280 nan 0.000 0.464 355 A N 2.896 125.885 122.820 0.282 0.000 2.304 355 A HA 0.534 4.865 4.320 0.018 0.000 0.271 355 A C 0.183 177.856 177.584 0.149 0.000 1.091 355 A CA -0.830 51.304 52.037 0.163 0.000 0.812 355 A CB 0.233 19.299 19.000 0.109 0.000 1.056 355 A HN 0.808 nan 8.150 nan 0.000 0.489 356 R N 1.456 122.003 120.500 0.079 0.000 2.638 356 R HA -0.005 4.346 4.340 0.018 0.000 0.351 356 R C -0.021 176.316 176.300 0.061 0.000 0.871 356 R CA 0.738 56.869 56.100 0.052 0.000 1.091 356 R CB -0.758 29.544 30.300 0.004 0.000 0.900 356 R HN 0.641 nan 8.270 nan 0.000 0.405 357 M N 7.037 126.686 119.600 0.081 0.000 2.383 357 M HA 0.092 4.583 4.480 0.018 0.000 0.337 357 M C 0.004 176.326 176.300 0.036 0.000 1.422 357 M CA -0.023 55.311 55.300 0.056 0.000 1.333 357 M CB 0.108 32.743 32.600 0.058 0.000 1.488 357 M HN 0.510 nan 8.290 nan 0.000 0.454 358 R N 3.911 124.424 120.500 0.022 0.000 2.419 358 R HA 0.465 4.815 4.340 0.018 0.000 0.305 358 R C 0.038 176.338 176.300 0.001 0.000 1.242 358 R CA -0.403 55.703 56.100 0.010 0.000 1.105 358 R CB -0.133 30.170 30.300 0.005 0.000 1.116 358 R HN 0.663 nan 8.270 nan 0.000 0.523 359 G N 0.927 109.723 108.800 -0.007 0.000 2.971 359 G HA2 0.433 4.404 3.960 0.018 0.000 0.235 359 G HA3 0.433 4.404 3.960 0.018 0.000 0.235 359 G C 0.537 175.399 174.900 -0.063 0.000 1.351 359 G CA -0.312 44.769 45.100 -0.033 0.000 1.039 359 G HN 0.459 nan 8.290 nan 0.000 0.563 360 A N -1.183 121.543 122.820 -0.158 0.000 1.930 360 A HA 0.301 4.631 4.320 0.018 0.000 0.217 360 A C 0.742 178.178 177.584 -0.247 0.000 1.175 360 A CA 2.116 54.004 52.037 -0.248 0.000 0.627 360 A CB -0.606 18.136 19.000 -0.431 0.000 0.815 360 A HN 1.322 nan 8.150 nan 0.000 0.443 361 H N -3.444 115.666 119.070 0.066 0.000 3.351 361 H HA 0.474 5.040 4.556 0.017 0.000 0.334 361 H C -0.486 174.897 175.328 0.091 0.000 1.557 361 H CA -0.497 55.590 56.048 0.066 0.000 1.622 361 H CB -0.387 29.412 29.762 0.060 0.000 2.460 361 H HN 0.140 nan 8.280 nan 0.000 0.344 362 T N 0.806 115.458 114.554 0.162 0.000 2.551 362 T HA 0.774 5.134 4.350 0.018 0.000 0.249 362 T C -0.435 174.296 174.700 0.051 0.000 0.851 362 T CA -0.533 61.635 62.100 0.113 0.000 1.149 362 T CB 1.300 70.204 68.868 0.061 0.000 1.456 362 T HN 0.921 nan 8.240 nan 0.000 0.514 363 N N -1.339 117.349 118.700 -0.020 0.000 3.348 363 N HA 0.283 5.033 4.740 0.018 0.000 0.233 363 N C -0.647 174.832 175.510 -0.052 0.000 1.440 363 N CA -0.593 52.421 53.050 -0.060 0.000 0.887 363 N CB 0.011 38.396 38.487 -0.171 0.000 1.410 363 N HN 0.337 nan 8.380 nan 0.000 0.502 364 D N -0.046 120.371 120.400 0.029 0.000 2.103 364 D HA -0.137 4.514 4.640 0.018 0.000 0.190 364 D C 1.731 178.023 176.300 -0.013 0.000 0.997 364 D CA 2.083 56.169 54.000 0.142 0.000 0.833 364 D CB -0.426 40.492 40.800 0.196 0.000 0.961 364 D HN 0.394 nan 8.370 nan 0.000 0.447 365 V N 0.704 120.450 119.914 -0.280 0.000 2.324 365 V HA -0.285 3.846 4.120 0.018 0.000 0.250 365 V C 2.295 178.097 176.094 -0.488 0.000 1.060 365 V CA 1.836 63.846 62.300 -0.484 0.000 1.042 365 V CB -0.585 30.671 31.823 -0.946 0.000 0.650 365 V HN 0.102 nan 8.190 nan 0.000 0.450 366 K N 0.217 120.304 120.400 -0.522 0.000 2.025 366 K HA -0.134 4.196 4.320 0.018 0.000 0.207 366 K C 2.235 178.725 176.600 -0.185 0.000 1.049 366 K CA 1.457 57.577 56.287 -0.279 0.000 0.933 366 K CB -0.543 31.840 32.500 -0.194 0.000 0.714 366 K HN 0.426 nan 8.250 nan 0.000 0.438 367 Q N 0.354 120.092 119.800 -0.104 0.000 2.096 367 Q HA -0.186 4.164 4.340 0.018 0.000 0.204 367 Q C 2.189 177.961 176.000 -0.379 0.000 0.982 367 Q CA 1.572 57.365 55.803 -0.018 0.000 0.850 367 Q CB -0.376 28.579 28.738 0.363 0.000 0.901 367 Q HN 0.394 nan 8.270 nan 0.000 0.422 368 L N 0.352 121.244 121.223 -0.551 0.000 2.017 368 L HA -0.199 4.152 4.340 0.018 0.000 0.208 368 L C 2.277 178.692 176.870 -0.759 0.000 1.073 368 L CA 1.405 55.637 54.840 -1.014 0.000 0.745 368 L CB -0.419 41.217 42.059 -0.705 0.000 0.894 368 L HN 0.241 nan 8.230 nan 0.000 0.432 369 T N -0.347 113.889 114.554 -0.529 0.000 2.665 369 T HA -0.252 4.109 4.350 0.018 0.000 0.268 369 T C 1.617 176.064 174.700 -0.421 0.000 1.035 369 T CA 1.859 63.685 62.100 -0.458 0.000 1.151 369 T CB -0.153 68.592 68.868 -0.205 0.000 0.862 369 T HN 0.444 nan 8.240 nan 0.000 0.438 370 E N 0.583 120.570 120.200 -0.355 0.000 2.106 370 E HA -0.018 4.343 4.350 0.018 0.000 0.192 370 E C 2.514 178.850 176.600 -0.440 0.000 0.984 370 E CA 0.816 57.024 56.400 -0.321 0.000 0.806 370 E CB -0.181 29.378 29.700 -0.235 0.000 0.750 370 E HN 0.470 nan 8.360 nan 0.000 0.458 371 A N 0.889 123.365 122.820 -0.573 0.000 1.877 371 A HA -0.167 4.164 4.320 0.018 0.000 0.216 371 A C 2.494 179.780 177.584 -0.496 0.000 1.186 371 A CA 1.296 52.971 52.037 -0.604 0.000 0.620 371 A CB -0.744 17.780 19.000 -0.794 0.000 0.822 371 A HN 0.127 nan 8.150 nan 0.000 0.443 372 V N 0.957 120.505 119.914 -0.610 0.000 2.407 372 V HA -0.327 3.804 4.120 0.018 0.000 0.248 372 V C 2.851 178.656 176.094 -0.483 0.000 1.055 372 V CA 2.448 64.314 62.300 -0.723 0.000 1.049 372 V CB -0.990 30.205 31.823 -1.046 0.000 0.662 372 V HN 0.908 nan 8.190 nan 0.000 0.455 373 Q N 0.898 120.462 119.800 -0.393 0.000 2.084 373 Q HA -0.205 4.146 4.340 0.018 0.000 0.202 373 Q C 2.032 177.916 176.000 -0.193 0.000 0.978 373 Q CA 1.936 57.593 55.803 -0.244 0.000 0.844 373 Q CB -0.521 28.101 28.738 -0.193 0.000 0.898 373 Q HN 0.488 nan 8.270 nan 0.000 0.426 374 K N 0.203 120.442 120.400 -0.268 0.000 2.026 374 K HA -0.059 4.272 4.320 0.018 0.000 0.208 374 K C 2.113 178.644 176.600 -0.116 0.000 1.048 374 K CA 1.753 57.889 56.287 -0.250 0.000 0.929 374 K CB -0.236 31.931 32.500 -0.554 0.000 0.713 374 K HN 0.322 nan 8.250 nan 0.000 0.439 375 I N 0.760 121.268 120.570 -0.102 0.000 2.493 375 I HA -0.219 3.962 4.170 0.018 0.000 0.254 375 I C 2.057 178.213 176.117 0.065 0.000 1.160 375 I CA 1.008 62.276 61.300 -0.053 0.000 1.445 375 I CB -0.323 37.638 38.000 -0.065 0.000 1.086 375 I HN 0.176 nan 8.210 nan 0.000 0.433 376 T N -0.044 114.558 114.554 0.081 0.000 2.812 376 T HA -0.123 4.237 4.350 0.018 0.000 0.264 376 T C 1.943 176.677 174.700 0.058 0.000 1.042 376 T CA 1.900 64.069 62.100 0.115 0.000 1.140 376 T CB -0.228 68.685 68.868 0.074 0.000 0.870 376 T HN 0.340 nan 8.240 nan 0.000 0.445 377 T N 1.594 116.154 114.554 0.009 0.000 2.821 377 T HA -0.062 4.299 4.350 0.018 0.000 0.267 377 T C 1.890 176.584 174.700 -0.010 0.000 1.046 377 T CA 1.142 63.242 62.100 -0.001 0.000 1.139 377 T CB -0.184 68.670 68.868 -0.023 0.000 0.871 377 T HN 0.511 nan 8.240 nan 0.000 0.454 378 E N 0.995 121.186 120.200 -0.015 0.000 2.058 378 E HA -0.153 4.208 4.350 0.018 0.000 0.194 378 E C 2.264 178.817 176.600 -0.079 0.000 0.997 378 E CA 1.426 57.795 56.400 -0.051 0.000 0.801 378 E CB -0.051 29.631 29.700 -0.029 0.000 0.746 378 E HN 0.381 nan 8.360 nan 0.000 0.450 379 S N 0.699 116.430 115.700 0.051 0.000 2.368 379 S HA -0.131 4.350 4.470 0.018 0.000 0.225 379 S C 1.930 176.611 174.600 0.136 0.000 1.030 379 S CA 0.941 59.276 58.200 0.224 0.000 0.999 379 S CB -0.161 63.238 63.200 0.331 0.000 0.844 379 S HN 0.307 nan 8.310 nan 0.000 0.459 380 I N 1.530 122.145 120.570 0.075 0.000 2.335 380 I HA -0.109 4.072 4.170 0.018 0.000 0.251 380 I C 2.233 178.348 176.117 -0.003 0.000 1.129 380 I CA 1.009 62.342 61.300 0.054 0.000 1.402 380 I CB -1.425 36.600 38.000 0.042 0.000 1.069 380 I HN 0.166 nan 8.210 nan 0.000 0.424 381 V N 1.066 120.945 119.914 -0.057 0.000 2.283 381 V HA -0.218 3.913 4.120 0.018 0.000 0.243 381 V C 2.503 178.472 176.094 -0.207 0.000 1.039 381 V CA 1.364 63.601 62.300 -0.106 0.000 1.016 381 V CB -0.236 31.519 31.823 -0.112 0.000 0.650 381 V HN 0.194 nan 8.190 nan 0.000 0.449 382 I N -1.238 119.089 120.570 -0.406 0.000 2.163 382 I HA -0.181 4.000 4.170 0.018 0.000 0.240 382 I C 2.119 177.785 176.117 -0.752 0.000 1.081 382 I CA 1.935 62.762 61.300 -0.788 0.000 1.353 382 I CB -0.760 36.252 38.000 -1.647 0.000 1.054 382 I HN 0.464 nan 8.210 nan 0.000 0.407 383 W N 0.102 121.287 121.300 -0.191 0.000 2.871 383 W HA 0.365 5.036 4.660 0.017 0.000 0.340 383 W C 1.382 177.840 176.519 -0.102 0.000 1.058 383 W CA 0.570 57.759 57.345 -0.259 0.000 1.633 383 W CB -0.260 28.887 29.460 -0.522 0.000 1.067 383 W HN 0.371 nan 8.180 nan 0.000 0.554 384 G N 2.278 111.153 108.800 0.125 0.000 2.179 384 G HA2 -0.310 3.660 3.960 0.018 0.000 0.257 384 G HA3 -0.310 3.660 3.960 0.018 0.000 0.257 384 G C 0.045 175.018 174.900 0.121 0.000 1.010 384 G CA 0.634 45.794 45.100 0.101 0.000 0.736 384 G HN 0.257 nan 8.290 nan 0.000 0.513 385 K N -0.676 119.814 120.400 0.150 0.000 2.508 385 K HA 0.599 4.930 4.320 0.018 0.000 0.260 385 K C -0.705 175.941 176.600 0.078 0.000 0.949 385 K CA -0.747 55.600 56.287 0.101 0.000 0.834 385 K CB 1.781 34.328 32.500 0.079 0.000 1.365 385 K HN 0.058 nan 8.250 nan 0.000 0.437 386 T N 2.892 117.464 114.554 0.031 0.000 2.795 386 T HA 0.374 4.734 4.350 0.018 0.000 0.282 386 T C -2.399 172.221 174.700 -0.133 0.000 0.980 386 T CA -1.580 60.522 62.100 0.002 0.000 1.012 386 T CB 1.170 70.079 68.868 0.068 0.000 0.936 386 T HN 0.270 nan 8.240 nan 0.000 0.457 387 P HA 0.327 nan 4.420 nan 0.000 0.274 387 P C -0.477 176.498 177.300 -0.542 0.000 1.256 387 P CA -0.743 62.050 63.100 -0.511 0.000 0.795 387 P CB 0.642 31.900 31.700 -0.736 0.000 1.038 388 K N 0.648 120.776 120.400 -0.454 0.000 2.201 388 K HA 0.406 4.737 4.320 0.018 0.000 0.278 388 K C -0.567 175.801 176.600 -0.386 0.000 1.027 388 K CA -0.288 55.835 56.287 -0.273 0.000 0.909 388 K CB 0.388 32.789 32.500 -0.165 0.000 1.062 388 K HN 0.312 nan 8.250 nan 0.000 0.465 389 F N 1.826 121.751 119.950 -0.041 0.000 2.397 389 F HA 0.308 4.844 4.527 0.015 0.000 0.331 389 F C 0.591 176.436 175.800 0.075 0.000 1.090 389 F CA -0.484 57.505 58.000 -0.018 0.000 1.065 389 F CB 1.198 40.160 39.000 -0.064 0.000 1.184 389 F HN 0.121 nan 8.300 nan 0.000 0.499 390 K N 4.798 125.350 120.400 0.253 0.000 2.521 390 K HA 0.486 4.816 4.320 0.018 0.000 0.248 390 K C -1.364 175.374 176.600 0.231 0.000 0.978 390 K CA -0.348 56.070 56.287 0.218 0.000 0.947 390 K CB 1.297 33.871 32.500 0.124 0.000 1.165 390 K HN 0.502 nan 8.250 nan 0.000 0.445 391 L N 3.887 125.285 121.223 0.291 0.000 2.325 391 L HA 0.456 4.806 4.340 0.018 0.000 0.278 391 L C -1.925 175.114 176.870 0.282 0.000 1.023 391 L CA -2.216 52.727 54.840 0.172 0.000 0.811 391 L CB 1.536 43.520 42.059 -0.125 0.000 1.249 391 L HN 0.345 nan 8.230 nan 0.000 0.431 392 P HA 0.210 nan 4.420 nan 0.000 0.220 392 P C -0.658 176.854 177.300 0.353 0.000 1.806 392 P CA 0.430 63.719 63.100 0.316 0.000 0.976 392 P CB 0.348 32.184 31.700 0.227 0.000 1.952 393 I N -0.084 120.770 120.570 0.472 0.000 2.842 393 I HA 0.218 4.398 4.170 0.018 0.000 0.297 393 I C -1.164 175.029 176.117 0.127 0.000 1.380 393 I CA -0.973 60.446 61.300 0.198 0.000 1.018 393 I CB 3.032 41.045 38.000 0.022 0.000 1.311 393 I HN -0.084 nan 8.210 nan 0.000 0.439 394 Q N 5.825 125.508 119.800 -0.196 0.000 2.261 394 Q HA 0.294 4.644 4.340 0.018 0.000 0.252 394 Q C 0.296 176.407 176.000 0.184 0.000 0.915 394 Q CA -0.833 54.779 55.803 -0.318 0.000 0.915 394 Q CB 1.555 30.019 28.738 -0.457 0.000 1.204 394 Q HN 0.445 nan 8.270 nan 0.000 0.421 395 K N 1.702 122.225 120.400 0.205 0.000 2.286 395 K HA -0.212 4.118 4.320 0.018 0.000 0.203 395 K C 1.301 178.062 176.600 0.268 0.000 1.045 395 K CA 1.290 57.771 56.287 0.324 0.000 0.935 395 K CB 0.250 32.778 32.500 0.046 0.000 0.737 395 K HN 0.544 nan 8.250 nan 0.000 0.460 396 E N 0.024 120.291 120.200 0.112 0.000 2.072 396 E HA -0.057 4.303 4.350 0.018 0.000 0.190 396 E C 1.746 178.393 176.600 0.079 0.000 0.982 396 E CA 1.295 57.729 56.400 0.056 0.000 0.803 396 E CB -0.103 29.593 29.700 -0.008 0.000 0.755 396 E HN 0.220 nan 8.360 nan 0.000 0.453 397 T N 0.246 114.866 114.554 0.109 0.000 2.701 397 T HA -0.144 4.217 4.350 0.018 0.000 0.263 397 T C 1.514 176.358 174.700 0.240 0.000 1.040 397 T CA 1.100 63.272 62.100 0.121 0.000 1.147 397 T CB -0.640 68.273 68.868 0.076 0.000 0.865 397 T HN 0.421 nan 8.240 nan 0.000 0.426 398 W N 2.272 123.687 121.300 0.191 0.000 2.335 398 W HA -0.234 4.434 4.660 0.014 0.000 0.311 398 W C 2.188 178.932 176.519 0.375 0.000 1.213 398 W CA 1.847 59.377 57.345 0.308 0.000 1.274 398 W CB -0.185 29.510 29.460 0.391 0.000 1.148 398 W HN 0.273 nan 8.180 nan 0.000 0.498 399 E N 0.241 120.513 120.200 0.119 0.000 2.049 399 E HA -0.214 4.146 4.350 0.018 0.000 0.198 399 E C 2.108 178.534 176.600 -0.289 0.000 1.007 399 E CA 3.056 59.365 56.400 -0.153 0.000 0.809 399 E CB -0.777 28.896 29.700 -0.045 0.000 0.749 399 E HN 0.037 nan 8.360 nan 0.000 0.450 400 T N 0.593 115.081 114.554 -0.111 0.000 2.777 400 T HA -0.131 4.229 4.350 0.018 0.000 0.266 400 T C 1.290 175.952 174.700 -0.063 0.000 1.040 400 T CA 1.140 63.184 62.100 -0.093 0.000 1.141 400 T CB -0.510 68.353 68.868 -0.008 0.000 0.868 400 T HN 0.429 nan 8.240 nan 0.000 0.444 401 W N 0.768 121.950 121.300 -0.197 0.000 2.352 401 W HA -0.217 4.457 4.660 0.023 0.000 0.322 401 W C 2.269 178.671 176.519 -0.195 0.000 1.208 401 W CA 1.465 58.701 57.345 -0.183 0.000 1.286 401 W CB -0.717 28.643 29.460 -0.166 0.000 1.167 401 W HN 0.426 nan 8.180 nan 0.000 0.469 402 W N 2.351 123.151 121.300 -0.834 0.000 2.335 402 W HA -0.183 4.486 4.660 0.015 0.000 0.311 402 W C 2.276 178.491 176.519 -0.507 0.000 1.213 402 W CA 2.996 59.817 57.345 -0.873 0.000 1.274 402 W CB -1.295 27.550 29.460 -1.025 0.000 1.148 402 W HN -0.227 nan 8.180 nan 0.000 0.498 403 T N 0.934 114.981 114.554 -0.846 0.000 2.869 403 T HA -0.264 4.096 4.350 0.018 0.000 0.270 403 T C 1.353 175.836 174.700 -0.363 0.000 1.082 403 T CA 2.023 63.666 62.100 -0.762 0.000 1.123 403 T CB -0.316 68.139 68.868 -0.687 0.000 0.856 403 T HN 0.666 nan 8.240 nan 0.000 0.499 404 E N -1.356 118.661 120.200 -0.305 0.000 2.641 404 E HA 0.075 4.436 4.350 0.018 0.000 0.224 404 E C -0.101 176.373 176.600 -0.210 0.000 0.951 404 E CA -0.595 55.686 56.400 -0.197 0.000 1.102 404 E CB 0.052 29.677 29.700 -0.126 0.000 1.091 404 E HN 0.420 nan 8.360 nan 0.000 0.507 405 Y N 2.142 122.106 120.300 -0.561 0.000 2.299 405 Y HA 0.113 4.676 4.550 0.020 0.000 0.326 405 Y C 1.048 176.719 175.900 -0.383 0.000 1.164 405 Y CA -1.361 56.311 58.100 -0.714 0.000 1.234 405 Y CB 0.652 38.254 38.460 -1.430 0.000 1.219 405 Y HN 0.215 nan 8.280 nan 0.000 0.497 406 W N 4.181 124.941 121.300 -0.901 0.000 2.699 406 W HA 0.066 4.736 4.660 0.018 0.000 0.249 406 W C -0.582 175.570 176.519 -0.612 0.000 1.280 406 W CA 0.130 57.093 57.345 -0.637 0.000 1.345 406 W CB -0.129 29.034 29.460 -0.495 0.000 1.128 406 W HN 0.554 nan 8.180 nan 0.000 0.642 407 Q N 0.928 119.661 119.800 -1.778 0.000 2.301 407 Q HA 0.545 4.896 4.340 0.018 0.000 0.267 407 Q C -0.491 175.246 176.000 -0.439 0.000 1.035 407 Q CA -0.616 54.474 55.803 -1.188 0.000 0.856 407 Q CB 2.357 30.120 28.738 -1.624 0.000 1.337 407 Q HN 0.002 nan 8.270 nan 0.000 0.450 408 A N 1.966 124.640 122.820 -0.244 0.000 2.491 408 A HA 0.343 4.674 4.320 0.018 0.000 0.261 408 A C -0.201 177.358 177.584 -0.042 0.000 1.101 408 A CA 0.434 52.404 52.037 -0.112 0.000 0.772 408 A CB 0.295 19.245 19.000 -0.083 0.000 1.043 408 A HN 0.563 nan 8.150 nan 0.000 0.501 409 T N 2.050 116.607 114.554 0.006 0.000 2.903 409 T HA 0.617 4.977 4.350 0.018 0.000 0.299 409 T C -1.619 173.219 174.700 0.230 0.000 1.093 409 T CA -0.337 61.854 62.100 0.152 0.000 1.002 409 T CB 0.814 69.854 68.868 0.287 0.000 1.127 409 T HN 0.957 nan 8.240 nan 0.000 0.488 410 W N 3.792 125.109 121.300 0.027 0.000 3.146 410 W HA 0.737 5.409 4.660 0.021 0.000 0.319 410 W C -2.473 173.903 176.519 -0.238 0.000 1.258 410 W CA -1.005 56.305 57.345 -0.059 0.000 1.189 410 W CB 1.112 30.488 29.460 -0.139 0.000 1.412 410 W HN 0.671 nan 8.180 nan 0.000 0.567 411 I N 5.041 124.843 120.570 -1.279 0.000 2.586 411 I HA 0.230 4.411 4.170 0.018 0.000 0.288 411 I C -2.089 173.055 176.117 -1.621 0.000 1.147 411 I CA -1.921 58.535 61.300 -1.407 0.000 1.047 411 I CB 2.128 39.202 38.000 -1.544 0.000 1.244 411 I HN 0.073 nan 8.210 nan 0.000 0.429 412 P HA -0.057 nan 4.420 nan 0.000 0.272 412 P C -0.233 176.959 177.300 -0.181 0.000 1.243 412 P CA -0.252 62.373 63.100 -0.791 0.000 0.803 412 P CB 0.439 31.982 31.700 -0.262 0.000 0.974 413 E N 1.095 121.304 120.200 0.016 0.000 2.820 413 E HA -0.069 4.291 4.350 0.018 0.000 0.251 413 E C -0.758 175.964 176.600 0.203 0.000 0.944 413 E CA 0.454 56.905 56.400 0.084 0.000 0.955 413 E CB 0.058 29.793 29.700 0.058 0.000 0.904 413 E HN 0.346 nan 8.360 nan 0.000 0.513 414 W N 3.617 124.889 121.300 -0.048 0.000 3.075 414 W HA 0.563 5.230 4.660 0.011 0.000 0.334 414 W C -1.509 175.018 176.519 0.013 0.000 1.243 414 W CA -0.990 56.349 57.345 -0.010 0.000 1.170 414 W CB 0.615 30.016 29.460 -0.098 0.000 1.452 414 W HN 0.522 nan 8.180 nan 0.000 0.572 415 E N 1.654 121.989 120.200 0.226 0.000 2.293 415 E HA 0.412 4.773 4.350 0.018 0.000 0.270 415 E C -1.853 174.933 176.600 0.311 0.000 0.879 415 E CA -0.768 55.650 56.400 0.031 0.000 0.756 415 E CB 2.657 32.369 29.700 0.020 0.000 1.208 415 E HN 0.268 nan 8.360 nan 0.000 0.428 416 F N 4.251 124.234 119.950 0.057 0.000 2.484 416 F HA 0.396 4.924 4.527 0.002 0.000 0.360 416 F C -1.186 174.705 175.800 0.151 0.000 1.101 416 F CA -0.221 57.919 58.000 0.232 0.000 1.251 416 F CB 0.982 40.072 39.000 0.150 0.000 1.132 416 F HN 0.171 nan 8.300 nan 0.000 0.570 417 V N 6.668 126.236 119.914 -0.577 0.000 2.482 417 V HA 0.162 4.292 4.120 0.018 0.000 0.295 417 V C -0.156 175.400 176.094 -0.896 0.000 1.026 417 V CA -1.084 60.843 62.300 -0.621 0.000 0.856 417 V CB 1.475 33.208 31.823 -0.150 0.000 1.001 417 V HN 0.763 nan 8.190 nan 0.000 0.424 418 N N 3.349 121.467 118.700 -0.970 0.000 3.103 418 N HA 0.057 4.807 4.740 0.018 0.000 0.305 418 N C -0.166 175.290 175.510 -0.090 0.000 1.232 418 N CA 0.105 52.916 53.050 -0.398 0.000 1.190 418 N CB 0.244 38.636 38.487 -0.157 0.000 1.461 418 N HN 0.670 nan 8.380 nan 0.000 0.538 419 T N 2.803 117.341 114.554 -0.026 0.000 3.154 419 T HA 0.315 4.676 4.350 0.018 0.000 0.381 419 T C -2.391 172.347 174.700 0.065 0.000 1.368 419 T CA -1.119 60.994 62.100 0.022 0.000 1.155 419 T CB 1.372 70.254 68.868 0.024 0.000 1.120 419 T HN 0.246 nan 8.240 nan 0.000 0.570 420 P HA 0.146 nan 4.420 nan 0.000 0.269 420 P C -2.235 175.091 177.300 0.045 0.000 1.217 420 P CA -1.011 62.126 63.100 0.061 0.000 0.783 420 P CB -0.149 31.579 31.700 0.046 0.000 0.898 421 P HA 0.126 nan 4.420 nan 0.000 0.276 421 P C -0.517 176.815 177.300 0.052 0.000 1.243 421 P CA 0.286 63.404 63.100 0.030 0.000 0.768 421 P CB 0.536 32.245 31.700 0.016 0.000 0.856 422 L N 2.787 124.039 121.223 0.049 0.000 2.456 422 L HA 0.336 4.686 4.340 0.018 0.000 0.257 422 L C 0.974 177.865 176.870 0.036 0.000 1.162 422 L CA -1.000 53.888 54.840 0.080 0.000 0.808 422 L CB 1.053 43.165 42.059 0.088 0.000 1.136 422 L HN 0.229 nan 8.230 nan 0.000 0.466 423 V N 1.676 121.635 119.914 0.075 0.000 2.407 423 V HA 0.500 4.630 4.120 0.018 0.000 0.278 423 V C -0.304 175.761 176.094 -0.048 0.000 1.037 423 V CA -0.273 62.063 62.300 0.060 0.000 0.900 423 V CB 1.096 33.018 31.823 0.166 0.000 0.983 423 V HN 0.914 nan 8.190 nan 0.000 0.459 424 K N 5.299 125.613 120.400 -0.144 0.000 2.283 424 K HA 0.684 5.015 4.320 0.018 0.000 0.257 424 K C -1.512 174.966 176.600 -0.204 0.000 1.066 424 K CA -1.166 54.990 56.287 -0.219 0.000 0.891 424 K CB 2.038 34.319 32.500 -0.365 0.000 1.438 424 K HN 0.571 nan 8.250 nan 0.000 0.464 425 L N 2.199 123.316 121.223 -0.176 0.000 2.264 425 L HA 0.295 4.646 4.340 0.018 0.000 0.287 425 L C -0.216 176.597 176.870 -0.096 0.000 1.039 425 L CA -0.755 54.017 54.840 -0.114 0.000 0.829 425 L CB 0.405 42.426 42.059 -0.064 0.000 1.211 425 L HN 0.703 nan 8.230 nan 0.000 0.427 426 W N 3.307 124.517 121.300 -0.150 0.000 2.538 426 W HA -0.074 4.602 4.660 0.027 0.000 0.254 426 W C 0.314 176.897 176.519 0.107 0.000 1.249 426 W CA 0.203 57.539 57.345 -0.015 0.000 1.253 426 W CB -0.438 29.056 29.460 0.056 0.000 1.130 426 W HN 0.494 nan 8.180 nan 0.000 0.618 427 Y N -3.440 116.986 120.300 0.211 0.000 2.687 427 Y HA 0.476 5.035 4.550 0.016 0.000 0.338 427 Y C -1.170 174.804 175.900 0.123 0.000 1.189 427 Y CA -2.051 56.135 58.100 0.142 0.000 1.097 427 Y CB 0.327 38.868 38.460 0.135 0.000 1.342 427 Y HN -0.160 nan 8.280 nan 0.000 0.461 428 Q N 2.761 122.741 119.800 0.300 0.000 2.289 428 Q HA 0.551 4.901 4.340 0.018 0.000 0.270 428 Q C -1.426 174.723 176.000 0.248 0.000 1.038 428 Q CA -1.014 54.914 55.803 0.209 0.000 0.812 428 Q CB 3.425 32.235 28.738 0.119 0.000 1.300 428 Q HN 0.726 nan 8.270 nan 0.000 0.427 429 L N 1.838 123.201 121.223 0.233 0.000 2.439 429 L HA 0.178 4.529 4.340 0.018 0.000 0.269 429 L C 0.815 177.784 176.870 0.165 0.000 1.179 429 L CA -0.442 54.508 54.840 0.182 0.000 0.828 429 L CB 0.288 42.429 42.059 0.137 0.000 1.106 429 L HN 0.449 nan 8.230 nan 0.000 0.467 430 E N 1.803 122.120 120.200 0.195 0.000 2.425 430 E HA 0.005 4.365 4.350 0.018 0.000 0.258 430 E C 0.253 177.021 176.600 0.281 0.000 1.151 430 E CA 0.225 56.756 56.400 0.218 0.000 0.958 430 E CB 0.674 30.525 29.700 0.251 0.000 0.968 430 E HN 0.407 nan 8.360 nan 0.000 0.451 431 K N 0.471 120.990 120.400 0.199 0.000 2.354 431 K HA 0.091 4.422 4.320 0.018 0.000 0.194 431 K C -0.075 176.633 176.600 0.181 0.000 1.038 431 K CA 0.240 56.644 56.287 0.195 0.000 1.052 431 K CB 0.664 33.221 32.500 0.094 0.000 0.861 431 K HN 0.287 nan 8.250 nan 0.000 0.535 432 E N 0.109 120.299 120.200 -0.017 0.000 2.393 432 E HA 0.328 4.689 4.350 0.018 0.000 0.273 432 E C -2.801 173.273 176.600 -0.876 0.000 0.918 432 E CA -2.522 53.659 56.400 -0.366 0.000 0.773 432 E CB 1.415 31.003 29.700 -0.187 0.000 1.275 432 E HN -0.223 nan 8.360 nan 0.000 0.451 433 P HA 0.129 nan 4.420 nan 0.000 0.270 433 P C -0.279 176.814 177.300 -0.345 0.000 1.227 433 P CA 0.140 62.698 63.100 -0.903 0.000 0.788 433 P CB 0.456 31.858 31.700 -0.497 0.000 0.926 434 I N 0.476 120.953 120.570 -0.155 0.000 2.377 434 I HA 0.181 4.362 4.170 0.018 0.000 0.293 434 I C -0.217 175.878 176.117 -0.038 0.000 0.987 434 I CA -1.018 60.246 61.300 -0.060 0.000 1.185 434 I CB 1.438 39.441 38.000 0.006 0.000 1.341 434 I HN -0.038 nan 8.210 nan 0.000 0.455 435 V N 6.061 125.956 119.914 -0.033 0.000 2.508 435 V HA 0.368 4.499 4.120 0.018 0.000 0.281 435 V C 1.185 177.278 176.094 -0.002 0.000 1.041 435 V CA 0.854 63.143 62.300 -0.019 0.000 1.016 435 V CB 0.325 32.136 31.823 -0.020 0.000 0.984 435 V HN 1.168 nan 8.190 nan 0.000 0.478 436 G N 3.894 112.697 108.800 0.005 0.000 2.363 436 G HA2 -0.182 3.788 3.960 0.018 0.000 0.238 436 G HA3 -0.182 3.788 3.960 0.018 0.000 0.238 436 G C 0.605 175.519 174.900 0.024 0.000 1.062 436 G CA 0.242 45.349 45.100 0.013 0.000 0.629 436 G HN 1.538 nan 8.290 nan 0.000 0.514 437 A N 0.785 123.622 122.820 0.029 0.000 2.483 437 A HA 0.537 4.867 4.320 0.018 0.000 0.238 437 A C 0.609 178.232 177.584 0.065 0.000 1.070 437 A CA 1.136 53.203 52.037 0.050 0.000 0.770 437 A CB 0.208 19.239 19.000 0.052 0.000 1.008 437 A HN 0.858 nan 8.150 nan 0.000 0.497 438 E N 0.277 120.536 120.200 0.098 0.000 2.410 438 E HA 0.279 4.639 4.350 0.018 0.000 0.255 438 E C -0.687 175.989 176.600 0.128 0.000 1.194 438 E CA 0.203 56.658 56.400 0.092 0.000 0.955 438 E CB 0.440 30.205 29.700 0.109 0.000 0.988 438 E HN 0.536 nan 8.360 nan 0.000 0.461 439 T N 2.759 117.347 114.554 0.057 0.000 2.963 439 T HA 0.317 4.677 4.350 0.018 0.000 0.328 439 T C -1.266 173.458 174.700 0.041 0.000 1.048 439 T CA -0.462 61.680 62.100 0.069 0.000 1.033 439 T CB -0.072 68.829 68.868 0.056 0.000 1.010 439 T HN 0.222 nan 8.240 nan 0.000 0.469 440 F N 2.514 122.407 119.950 -0.095 0.000 2.411 440 F HA 0.422 4.960 4.527 0.019 0.000 0.355 440 F C -0.025 175.722 175.800 -0.089 0.000 1.117 440 F CA -1.212 56.761 58.000 -0.046 0.000 1.139 440 F CB 0.613 39.498 39.000 -0.192 0.000 1.120 440 F HN 0.501 nan 8.300 nan 0.000 0.493 441 Y N 3.481 123.899 120.300 0.196 0.000 2.700 441 Y HA 0.407 4.968 4.550 0.018 0.000 0.333 441 Y C 0.285 176.293 175.900 0.180 0.000 1.036 441 Y CA -1.099 57.082 58.100 0.134 0.000 1.287 441 Y CB 0.430 38.934 38.460 0.072 0.000 1.132 441 Y HN 0.410 nan 8.280 nan 0.000 0.510 442 V N -0.551 119.513 119.914 0.249 0.000 3.036 442 V HA 0.721 4.852 4.120 0.018 0.000 0.308 442 V C -0.362 175.831 176.094 0.165 0.000 1.070 442 V CA -0.273 62.170 62.300 0.239 0.000 1.056 442 V CB 2.003 33.929 31.823 0.172 0.000 1.084 442 V HN 0.571 nan 8.190 nan 0.000 0.471 443 D N -0.087 120.405 120.400 0.153 0.000 2.683 443 D HA 0.676 5.326 4.640 0.018 0.000 0.246 443 D C -0.671 175.692 176.300 0.105 0.000 1.238 443 D CA 0.529 54.593 54.000 0.107 0.000 0.759 443 D CB 1.900 42.753 40.800 0.089 0.000 1.349 443 D HN 1.249 nan 8.370 nan 0.000 0.426 444 G N -0.428 108.426 108.800 0.089 0.000 2.742 444 G HA2 0.837 4.807 3.960 0.018 0.000 0.296 444 G HA3 0.837 4.807 3.960 0.018 0.000 0.296 444 G C -1.719 173.227 174.900 0.076 0.000 1.436 444 G CA 0.019 45.169 45.100 0.084 0.000 0.928 444 G HN 0.630 nan 8.290 nan 0.000 0.520 445 A N -0.481 122.380 122.820 0.068 0.000 2.606 445 A HA 1.089 5.419 4.320 0.018 0.000 0.293 445 A C -0.541 177.072 177.584 0.049 0.000 1.082 445 A CA -0.034 52.042 52.037 0.066 0.000 0.685 445 A CB 1.653 20.701 19.000 0.080 0.000 1.284 445 A HN 2.515 nan 8.150 nan 0.000 0.408 446 A N 0.883 123.728 122.820 0.042 0.000 2.594 446 A HA 0.721 5.051 4.320 0.018 0.000 0.295 446 A C -0.983 176.616 177.584 0.025 0.000 1.071 446 A CA -0.655 51.399 52.037 0.029 0.000 0.685 446 A CB 1.164 20.178 19.000 0.023 0.000 1.285 446 A HN 0.844 nan 8.150 nan 0.000 0.405 447 N N 0.232 118.942 118.700 0.018 0.000 2.529 447 N HA 0.172 4.923 4.740 0.018 0.000 0.278 447 N C 0.525 176.041 175.510 0.010 0.000 1.146 447 N CA -0.158 52.900 53.050 0.014 0.000 0.980 447 N CB 0.968 39.461 38.487 0.010 0.000 1.124 447 N HN 0.643 nan 8.380 nan 0.000 0.458 448 R N 1.687 122.192 120.500 0.009 0.000 2.313 448 R HA 0.057 4.408 4.340 0.018 0.000 0.199 448 R C 0.423 176.725 176.300 0.004 0.000 0.958 448 R CA 0.665 56.768 56.100 0.005 0.000 1.047 448 R CB 0.443 30.747 30.300 0.006 0.000 0.955 448 R HN 0.667 nan 8.270 nan 0.000 0.481 449 E N -1.395 118.807 120.200 0.004 0.000 2.414 449 E HA -0.014 4.347 4.350 0.018 0.000 0.208 449 E C 1.231 177.833 176.600 0.004 0.000 0.820 449 E CA 0.791 57.193 56.400 0.003 0.000 1.143 449 E CB 0.810 30.512 29.700 0.003 0.000 1.150 449 E HN 0.210 nan 8.360 nan 0.000 0.540 450 T N -1.469 113.088 114.554 0.005 0.000 2.990 450 T HA 0.195 4.556 4.350 0.018 0.000 0.250 450 T C 0.883 175.587 174.700 0.007 0.000 1.041 450 T CA -0.123 61.980 62.100 0.006 0.000 1.010 450 T CB 0.087 68.958 68.868 0.006 0.000 1.003 450 T HN -0.053 nan 8.240 nan 0.000 0.499 451 K N 0.606 121.010 120.400 0.007 0.000 3.209 451 K HA -0.121 4.210 4.320 0.018 0.000 0.289 451 K C -0.579 176.028 176.600 0.011 0.000 1.191 451 K CA 0.294 56.586 56.287 0.008 0.000 0.851 451 K CB -1.979 30.525 32.500 0.006 0.000 1.242 451 K HN 0.500 nan 8.250 nan 0.000 0.480 452 L N 0.877 122.108 121.223 0.012 0.000 2.290 452 L HA 0.382 4.732 4.340 0.018 0.000 0.284 452 L C 0.921 177.802 176.870 0.019 0.000 1.078 452 L CA -0.170 54.679 54.840 0.015 0.000 0.815 452 L CB 1.354 43.421 42.059 0.013 0.000 1.162 452 L HN 0.190 nan 8.230 nan 0.000 0.435 453 G N 3.010 111.824 108.800 0.023 0.000 2.574 453 G HA2 0.602 4.573 3.960 0.018 0.000 0.299 453 G HA3 0.602 4.573 3.960 0.018 0.000 0.299 453 G C -1.438 173.482 174.900 0.033 0.000 1.298 453 G CA -0.564 44.554 45.100 0.030 0.000 0.952 453 G HN 0.412 nan 8.290 nan 0.000 0.477 454 K N -0.417 120.006 120.400 0.037 0.000 2.316 454 K HA 0.727 5.057 4.320 0.018 0.000 0.251 454 K C -0.941 175.690 176.600 0.051 0.000 0.934 454 K CA -0.696 55.613 56.287 0.037 0.000 0.802 454 K CB 2.532 35.050 32.500 0.029 0.000 1.171 454 K HN 0.676 nan 8.250 nan 0.000 0.426 455 A N 1.457 124.311 122.820 0.056 0.000 2.408 455 A HA 0.824 5.154 4.320 0.018 0.000 0.295 455 A C -0.667 176.966 177.584 0.083 0.000 1.040 455 A CA -0.399 51.685 52.037 0.079 0.000 0.707 455 A CB 1.758 20.814 19.000 0.094 0.000 1.235 455 A HN 0.808 nan 8.150 nan 0.000 0.418 456 G N 0.133 108.992 108.800 0.099 0.000 2.664 456 G HA2 0.786 4.756 3.960 0.018 0.000 0.303 456 G HA3 0.786 4.756 3.960 0.018 0.000 0.303 456 G C -1.264 173.755 174.900 0.197 0.000 1.243 456 G CA 0.232 45.381 45.100 0.082 0.000 0.826 456 G HN 2.018 nan 8.290 nan 0.000 0.498 457 Y N -2.866 117.498 120.300 0.105 0.000 2.713 457 Y HA 0.781 5.342 4.550 0.018 0.000 0.335 457 Y C -1.446 174.515 175.900 0.102 0.000 1.222 457 Y CA -1.529 56.656 58.100 0.142 0.000 1.061 457 Y CB 1.241 39.845 38.460 0.240 0.000 1.314 457 Y HN 0.669 nan 8.280 nan 0.000 0.453 458 V N 1.610 121.716 119.914 0.320 0.000 2.888 458 V HA 0.792 4.923 4.120 0.018 0.000 0.309 458 V C -0.490 175.741 176.094 0.229 0.000 1.114 458 V CA 0.014 62.404 62.300 0.150 0.000 0.940 458 V CB 1.865 33.705 31.823 0.029 0.000 1.021 458 V HN 1.204 nan 8.190 nan 0.000 0.426 459 T N 0.155 114.754 114.554 0.075 0.000 2.887 459 T HA 0.491 4.852 4.350 0.018 0.000 0.292 459 T C -0.796 173.873 174.700 -0.052 0.000 1.087 459 T CA -0.873 61.199 62.100 -0.047 0.000 1.009 459 T CB 2.037 70.583 68.868 -0.537 0.000 1.203 459 T HN 0.768 nan 8.240 nan 0.000 0.518 460 N N 1.211 119.896 118.700 -0.026 0.000 2.422 460 N HA 0.340 5.091 4.740 0.018 0.000 0.264 460 N C -0.022 175.449 175.510 -0.066 0.000 1.063 460 N CA -0.541 52.497 53.050 -0.019 0.000 0.959 460 N CB 0.675 39.183 38.487 0.036 0.000 1.087 460 N HN 0.964 nan 8.380 nan 0.000 0.483 461 R N 1.196 121.663 120.500 -0.055 0.000 2.596 461 R HA -0.062 4.288 4.340 0.018 0.000 0.496 461 R C 0.958 177.230 176.300 -0.047 0.000 0.691 461 R CA 0.326 56.396 56.100 -0.050 0.000 1.213 461 R CB -1.717 28.544 30.300 -0.066 0.000 2.014 461 R HN 0.828 nan 8.270 nan 0.000 0.392 462 G N 1.325 110.097 108.800 -0.048 0.000 2.413 462 G HA2 -0.457 3.513 3.960 0.018 0.000 0.259 462 G HA3 -0.457 3.513 3.960 0.018 0.000 0.259 462 G C 0.322 175.203 174.900 -0.032 0.000 1.003 462 G CA 0.963 46.040 45.100 -0.039 0.000 0.629 462 G HN 0.358 nan 8.290 nan 0.000 0.548 463 R N 1.489 121.973 120.500 -0.027 0.000 2.638 463 R HA 0.316 4.667 4.340 0.018 0.000 0.268 463 R C 0.713 177.047 176.300 0.057 0.000 1.006 463 R CA 1.560 57.675 56.100 0.025 0.000 1.088 463 R CB 0.025 30.350 30.300 0.042 0.000 0.950 463 R HN 0.798 nan 8.270 nan 0.000 0.419 464 Q N 1.637 121.432 119.800 -0.010 0.000 2.869 464 Q HA 0.433 4.783 4.340 0.018 0.000 0.322 464 Q C -1.861 173.840 176.000 -0.498 0.000 0.832 464 Q CA -1.195 54.399 55.803 -0.349 0.000 0.791 464 Q CB 1.495 30.091 28.738 -0.235 0.000 1.412 464 Q HN 0.535 nan 8.270 nan 0.000 0.483 465 K N 0.644 120.621 120.400 -0.704 0.000 2.669 465 K HA 0.346 4.677 4.320 0.018 0.000 0.274 465 K C -2.120 174.286 176.600 -0.324 0.000 1.057 465 K CA -0.349 55.698 56.287 -0.400 0.000 1.001 465 K CB 1.843 34.188 32.500 -0.257 0.000 1.384 465 K HN 0.517 nan 8.250 nan 0.000 0.418 466 V N 2.531 122.353 119.914 -0.154 0.000 3.096 466 V HA 0.778 4.909 4.120 0.018 0.000 0.319 466 V C -0.514 175.562 176.094 -0.029 0.000 1.103 466 V CA -0.762 61.490 62.300 -0.079 0.000 1.016 466 V CB 1.931 33.720 31.823 -0.056 0.000 1.090 466 V HN 0.547 nan 8.190 nan 0.000 0.449 467 V N 0.185 120.100 119.914 0.002 0.000 3.023 467 V HA 0.360 4.490 4.120 0.018 0.000 0.294 467 V C -0.490 175.620 176.094 0.027 0.000 1.324 467 V CA -0.439 61.873 62.300 0.019 0.000 0.979 467 V CB 2.633 34.479 31.823 0.038 0.000 1.093 467 V HN 0.940 nan 8.190 nan 0.000 0.434 468 T N 5.512 120.080 114.554 0.024 0.000 2.837 468 T HA 0.758 5.118 4.350 0.018 0.000 0.285 468 T C -0.524 174.194 174.700 0.029 0.000 0.984 468 T CA -0.207 61.908 62.100 0.024 0.000 1.049 468 T CB 0.636 69.514 68.868 0.017 0.000 0.947 468 T HN 0.392 nan 8.240 nan 0.000 0.472 469 L N 2.585 123.826 121.223 0.030 0.000 2.354 469 L HA 0.737 5.088 4.340 0.018 0.000 0.264 469 L C 0.355 177.239 176.870 0.024 0.000 1.008 469 L CA -1.142 53.717 54.840 0.031 0.000 0.819 469 L CB 2.380 44.462 42.059 0.037 0.000 1.339 469 L HN 0.681 nan 8.230 nan 0.000 0.420 470 T N -3.586 110.981 114.554 0.022 0.000 2.916 470 T HA 0.352 4.712 4.350 0.018 0.000 0.292 470 T C -0.133 174.577 174.700 0.016 0.000 1.055 470 T CA -0.582 61.529 62.100 0.017 0.000 1.009 470 T CB 1.832 70.709 68.868 0.015 0.000 1.118 470 T HN 0.669 nan 8.240 nan 0.000 0.497 471 D N 0.099 120.507 120.400 0.013 0.000 2.686 471 D HA -0.164 4.486 4.640 0.018 0.000 0.235 471 D C -0.069 176.239 176.300 0.012 0.000 1.160 471 D CA 1.548 55.554 54.000 0.011 0.000 0.645 471 D CB -0.975 39.831 40.800 0.010 0.000 1.039 471 D HN 0.871 nan 8.370 nan 0.000 0.423 472 T N -1.412 113.150 114.554 0.013 0.000 2.883 472 T HA 0.802 5.163 4.350 0.018 0.000 0.284 472 T C 0.001 174.705 174.700 0.007 0.000 1.041 472 T CA 0.397 62.505 62.100 0.014 0.000 1.007 472 T CB 1.547 70.430 68.868 0.024 0.000 1.220 472 T HN 0.195 nan 8.240 nan 0.000 0.552 473 T N -0.573 113.983 114.554 0.003 0.000 2.858 473 T HA 0.442 4.802 4.350 0.018 0.000 0.285 473 T C 1.063 175.760 174.700 -0.006 0.000 1.052 473 T CA -0.869 61.224 62.100 -0.012 0.000 1.009 473 T CB 0.970 69.813 68.868 -0.041 0.000 1.241 473 T HN 0.592 nan 8.240 nan 0.000 0.542 474 N N -0.015 118.675 118.700 -0.017 0.000 2.084 474 N HA -0.152 4.599 4.740 0.018 0.000 0.190 474 N C 2.014 177.524 175.510 -0.001 0.000 1.030 474 N CA 1.182 54.233 53.050 0.002 0.000 0.849 474 N CB -0.080 38.407 38.487 -0.002 0.000 1.012 474 N HN 0.595 nan 8.380 nan 0.000 0.423 475 Q N 0.635 120.386 119.800 -0.081 0.000 2.167 475 Q HA -0.107 4.244 4.340 0.018 0.000 0.202 475 Q C 1.617 177.651 176.000 0.056 0.000 0.970 475 Q CA 0.974 56.712 55.803 -0.107 0.000 0.855 475 Q CB 0.009 28.374 28.738 -0.621 0.000 0.911 475 Q HN 0.336 nan 8.270 nan 0.000 0.438 476 K N 0.281 120.696 120.400 0.026 0.000 2.103 476 K HA -0.086 4.245 4.320 0.018 0.000 0.204 476 K C 2.387 179.036 176.600 0.080 0.000 1.052 476 K CA 1.700 58.027 56.287 0.066 0.000 0.945 476 K CB -0.060 32.462 32.500 0.037 0.000 0.722 476 K HN 0.326 nan 8.250 nan 0.000 0.443 477 T N -0.065 114.530 114.554 0.069 0.000 2.812 477 T HA -0.068 4.292 4.350 0.018 0.000 0.264 477 T C 1.695 176.455 174.700 0.099 0.000 1.042 477 T CA 0.701 62.848 62.100 0.078 0.000 1.140 477 T CB -0.135 68.772 68.868 0.065 0.000 0.870 477 T HN 0.067 nan 8.240 nan 0.000 0.445 478 E N 1.447 121.712 120.200 0.107 0.000 2.118 478 E HA -0.039 4.321 4.350 0.018 0.000 0.195 478 E C 2.260 178.937 176.600 0.129 0.000 0.992 478 E CA 0.912 57.387 56.400 0.125 0.000 0.804 478 E CB -0.398 29.392 29.700 0.150 0.000 0.741 478 E HN 0.518 nan 8.360 nan 0.000 0.458 479 L N 0.503 121.810 121.223 0.140 0.000 2.179 479 L HA -0.165 4.186 4.340 0.018 0.000 0.208 479 L C 2.659 179.596 176.870 0.111 0.000 1.096 479 L CA 0.656 55.564 54.840 0.113 0.000 0.779 479 L CB -0.190 41.942 42.059 0.122 0.000 0.922 479 L HN 0.070 nan 8.230 nan 0.000 0.443 480 Q N 0.430 120.302 119.800 0.120 0.000 2.050 480 Q HA -0.191 4.160 4.340 0.018 0.000 0.202 480 Q C 2.254 178.355 176.000 0.167 0.000 0.980 480 Q CA 2.199 58.090 55.803 0.147 0.000 0.840 480 Q CB -0.384 28.428 28.738 0.123 0.000 0.898 480 Q HN 0.425 nan 8.270 nan 0.000 0.424 481 A N 0.360 123.266 122.820 0.143 0.000 1.903 481 A HA -0.222 4.108 4.320 0.018 0.000 0.219 481 A C 2.160 179.812 177.584 0.114 0.000 1.191 481 A CA 1.888 54.018 52.037 0.154 0.000 0.638 481 A CB -0.966 18.122 19.000 0.147 0.000 0.823 481 A HN 0.505 nan 8.150 nan 0.000 0.451 482 I N -2.165 118.454 120.570 0.082 0.000 2.394 482 I HA -0.220 3.961 4.170 0.018 0.000 0.251 482 I C 2.452 178.578 176.117 0.016 0.000 1.136 482 I CA 1.378 62.688 61.300 0.016 0.000 1.425 482 I CB -0.415 37.591 38.000 0.011 0.000 1.079 482 I HN 0.518 nan 8.210 nan 0.000 0.425 483 Y N 2.029 122.295 120.300 -0.056 0.000 2.114 483 Y HA -0.229 4.331 4.550 0.017 0.000 0.284 483 Y C 2.310 178.155 175.900 -0.092 0.000 1.143 483 Y CA 1.391 59.448 58.100 -0.072 0.000 1.135 483 Y CB -0.668 37.773 38.460 -0.031 0.000 0.980 483 Y HN -0.009 nan 8.280 nan 0.000 0.499 484 L N -0.087 121.054 121.223 -0.137 0.000 1.991 484 L HA -0.371 3.979 4.340 0.018 0.000 0.221 484 L C 2.789 179.438 176.870 -0.369 0.000 1.079 484 L CA 1.781 56.510 54.840 -0.185 0.000 0.778 484 L CB -1.305 40.839 42.059 0.142 0.000 0.893 484 L HN 0.327 nan 8.230 nan 0.000 0.437 485 A N -0.157 122.382 122.820 -0.467 0.000 1.927 485 A HA -0.234 4.097 4.320 0.018 0.000 0.220 485 A C 2.221 179.257 177.584 -0.913 0.000 1.185 485 A CA 1.978 53.429 52.037 -0.976 0.000 0.639 485 A CB -0.879 17.669 19.000 -0.753 0.000 0.820 485 A HN 0.432 nan 8.150 nan 0.000 0.451 486 L N -1.087 119.816 121.223 -0.533 0.000 2.291 486 L HA -0.191 4.160 4.340 0.018 0.000 0.214 486 L C 2.823 179.473 176.870 -0.367 0.000 1.120 486 L CA 1.050 55.655 54.840 -0.392 0.000 0.799 486 L CB -0.354 41.581 42.059 -0.206 0.000 0.925 486 L HN 0.525 nan 8.230 nan 0.000 0.446 487 Q N -0.275 119.255 119.800 -0.450 0.000 2.013 487 Q HA -0.100 4.250 4.340 0.018 0.000 0.195 487 Q C 0.724 176.583 176.000 -0.234 0.000 0.974 487 Q CA 0.944 56.530 55.803 -0.362 0.000 0.826 487 Q CB 0.003 28.462 28.738 -0.465 0.000 0.895 487 Q HN 0.351 nan 8.270 nan 0.000 0.448 488 D N 1.372 121.640 120.400 -0.221 0.000 2.396 488 D HA 0.001 4.651 4.640 0.018 0.000 0.255 488 D C -0.206 176.096 176.300 0.002 0.000 1.224 488 D CA 0.244 54.219 54.000 -0.042 0.000 0.894 488 D CB -0.191 40.690 40.800 0.134 0.000 0.939 488 D HN 0.104 nan 8.370 nan 0.000 0.506 489 S N -2.055 113.548 115.700 -0.162 0.000 2.632 489 S HA 0.765 5.246 4.470 0.018 0.000 0.289 489 S C 0.560 175.140 174.600 -0.033 0.000 1.115 489 S CA -0.909 57.241 58.200 -0.083 0.000 0.889 489 S CB 2.155 65.059 63.200 -0.494 0.000 1.116 489 S HN 0.048 nan 8.310 nan 0.000 0.486 490 G N -0.078 108.744 108.800 0.037 0.000 2.516 490 G HA2 0.432 4.402 3.960 0.018 0.000 0.276 490 G HA3 0.432 4.402 3.960 0.018 0.000 0.276 490 G C 0.236 175.133 174.900 -0.005 0.000 1.390 490 G CA -0.766 44.347 45.100 0.023 0.000 1.050 490 G HN 0.595 nan 8.290 nan 0.000 0.519 491 L N -0.255 120.971 121.223 0.005 0.000 2.610 491 L HA 0.194 4.544 4.340 0.018 0.000 0.232 491 L C 0.876 177.750 176.870 0.007 0.000 1.149 491 L CA 1.033 55.874 54.840 0.001 0.000 0.872 491 L CB -0.319 41.746 42.059 0.011 0.000 0.992 491 L HN 0.436 nan 8.230 nan 0.000 0.447 492 E N -0.996 119.214 120.200 0.016 0.000 2.260 492 E HA 0.582 4.942 4.350 0.018 0.000 0.266 492 E C -1.363 175.258 176.600 0.037 0.000 0.887 492 E CA -0.372 56.044 56.400 0.027 0.000 0.777 492 E CB 2.482 32.202 29.700 0.034 0.000 1.205 492 E HN -0.211 nan 8.360 nan 0.000 0.414 493 V N 1.956 121.886 119.914 0.028 0.000 3.007 493 V HA 0.470 4.601 4.120 0.018 0.000 0.311 493 V C -0.590 175.547 176.094 0.071 0.000 1.120 493 V CA -1.178 61.145 62.300 0.039 0.000 0.980 493 V CB 2.345 34.116 31.823 -0.087 0.000 1.033 493 V HN 0.582 nan 8.190 nan 0.000 0.429 494 N N 2.571 121.337 118.700 0.110 0.000 2.372 494 N HA 0.704 5.455 4.740 0.018 0.000 0.285 494 N C -1.255 174.289 175.510 0.058 0.000 1.008 494 N CA -0.300 52.830 53.050 0.134 0.000 0.880 494 N CB 2.449 41.017 38.487 0.135 0.000 1.239 494 N HN 0.608 nan 8.380 nan 0.000 0.484 495 I N 1.231 121.793 120.570 -0.015 0.000 2.498 495 I HA 0.335 4.516 4.170 0.018 0.000 0.290 495 I C -0.228 175.815 176.117 -0.123 0.000 1.032 495 I CA -1.269 59.989 61.300 -0.070 0.000 1.073 495 I CB 2.314 40.256 38.000 -0.097 0.000 1.251 495 I HN 0.135 nan 8.210 nan 0.000 0.426 496 V N 3.166 122.971 119.914 -0.183 0.000 2.378 496 V HA 0.667 4.798 4.120 0.018 0.000 0.288 496 V C -0.476 175.568 176.094 -0.083 0.000 1.016 496 V CA 0.094 62.286 62.300 -0.180 0.000 0.840 496 V CB 1.536 33.164 31.823 -0.324 0.000 0.994 496 V HN 0.862 nan 8.190 nan 0.000 0.431 497 T N 2.597 117.128 114.554 -0.038 0.000 2.940 497 T HA 0.571 4.931 4.350 0.018 0.000 0.288 497 T C 0.320 174.986 174.700 -0.057 0.000 1.045 497 T CA 0.306 62.415 62.100 0.014 0.000 1.018 497 T CB 1.904 70.820 68.868 0.080 0.000 1.151 497 T HN 0.998 nan 8.240 nan 0.000 0.529 498 D N -0.043 120.343 120.400 -0.024 0.000 2.433 498 D HA 0.236 4.887 4.640 0.018 0.000 0.211 498 D C 0.260 176.759 176.300 0.331 0.000 1.114 498 D CA -0.308 53.613 54.000 -0.131 0.000 0.837 498 D CB 0.370 41.064 40.800 -0.176 0.000 0.984 498 D HN 0.277 nan 8.370 nan 0.000 0.505 499 S N 0.441 116.346 115.700 0.340 0.000 2.411 499 S HA 0.077 4.557 4.470 0.018 0.000 0.294 499 S C 1.034 175.799 174.600 0.276 0.000 1.115 499 S CA -0.485 57.902 58.200 0.311 0.000 1.071 499 S CB 1.035 64.363 63.200 0.214 0.000 0.967 499 S HN 0.170 nan 8.310 nan 0.000 0.488 500 Q N 3.213 123.095 119.800 0.137 0.000 2.119 500 Q HA -0.141 4.209 4.340 0.018 0.000 0.201 500 Q C 1.110 177.063 176.000 -0.080 0.000 0.972 500 Q CA 1.444 57.122 55.803 -0.209 0.000 0.847 500 Q CB -0.213 28.354 28.738 -0.285 0.000 0.903 500 Q HN 0.966 nan 8.270 nan 0.000 0.433 501 Y N 1.271 121.529 120.300 -0.071 0.000 2.014 501 Y HA -0.337 4.224 4.550 0.018 0.000 0.270 501 Y C 2.282 178.144 175.900 -0.062 0.000 1.145 501 Y CA 1.754 59.817 58.100 -0.061 0.000 1.106 501 Y CB -0.840 37.610 38.460 -0.017 0.000 0.968 501 Y HN 0.084 nan 8.280 nan 0.000 0.484 502 A N 0.628 123.403 122.820 -0.075 0.000 1.881 502 A HA -0.296 4.034 4.320 0.018 0.000 0.219 502 A C 2.269 179.744 177.584 -0.182 0.000 1.215 502 A CA 2.268 54.210 52.037 -0.158 0.000 0.648 502 A CB -1.623 17.392 19.000 0.025 0.000 0.832 502 A HN 0.646 nan 8.150 nan 0.000 0.455 503 L N -0.083 121.084 121.223 -0.094 0.000 1.965 503 L HA -0.183 4.168 4.340 0.018 0.000 0.226 503 L C 2.516 179.285 176.870 -0.169 0.000 1.083 503 L CA 2.963 57.742 54.840 -0.103 0.000 0.790 503 L CB -1.355 40.639 42.059 -0.108 0.000 0.898 503 L HN 0.364 nan 8.230 nan 0.000 0.439 504 G N -0.580 108.080 108.800 -0.233 0.000 2.505 504 G HA2 -0.303 3.667 3.960 0.018 0.000 0.220 504 G HA3 -0.303 3.667 3.960 0.018 0.000 0.220 504 G C 1.662 176.413 174.900 -0.249 0.000 1.145 504 G CA 1.370 46.317 45.100 -0.256 0.000 0.761 504 G HN 0.545 nan 8.290 nan 0.000 0.571 505 I N 0.309 120.653 120.570 -0.377 0.000 2.226 505 I HA -0.131 4.050 4.170 0.018 0.000 0.245 505 I C 2.617 178.597 176.117 -0.228 0.000 1.100 505 I CA 0.956 61.967 61.300 -0.482 0.000 1.374 505 I CB -0.148 37.439 38.000 -0.687 0.000 1.057 505 I HN 0.184 nan 8.210 nan 0.000 0.413 506 I N -0.227 120.253 120.570 -0.150 0.000 2.406 506 I HA -0.230 3.951 4.170 0.018 0.000 0.249 506 I C 2.539 178.701 176.117 0.074 0.000 1.122 506 I CA 0.723 62.013 61.300 -0.016 0.000 1.431 506 I CB -0.275 37.701 38.000 -0.040 0.000 1.087 506 I HN 0.186 nan 8.210 nan 0.000 0.424 507 Q N 1.504 121.317 119.800 0.022 0.000 2.112 507 Q HA -0.152 4.198 4.340 0.018 0.000 0.206 507 Q C 2.016 178.124 176.000 0.180 0.000 0.987 507 Q CA 2.032 57.875 55.803 0.067 0.000 0.858 507 Q CB -0.332 28.405 28.738 -0.002 0.000 0.905 507 Q HN 0.520 nan 8.270 nan 0.000 0.420 508 A N -0.095 122.856 122.820 0.218 0.000 2.258 508 A HA -0.068 4.263 4.320 0.018 0.000 0.206 508 A C -0.049 177.762 177.584 0.378 0.000 1.222 508 A CA 0.411 52.700 52.037 0.420 0.000 0.822 508 A CB -0.586 18.708 19.000 0.490 0.000 0.804 508 A HN 0.511 nan 8.150 nan 0.000 0.483 509 Q N -0.659 119.306 119.800 0.274 0.000 2.413 509 Q HA -0.152 4.198 4.340 0.018 0.000 0.364 509 Q C -2.228 173.811 176.000 0.066 0.000 1.359 509 Q CA 0.447 56.348 55.803 0.163 0.000 1.097 509 Q CB -1.337 27.402 28.738 0.001 0.000 1.286 509 Q HN 0.600 nan 8.270 nan 0.000 0.358 510 P HA 0.010 nan 4.420 nan 0.000 0.275 510 P C -0.291 177.080 177.300 0.119 0.000 1.228 510 P CA 0.114 63.294 63.100 0.132 0.000 0.786 510 P CB 0.985 32.780 31.700 0.158 0.000 0.927 511 D N 0.039 120.449 120.400 0.016 0.000 2.503 511 D HA 0.071 4.721 4.640 0.018 0.000 0.218 511 D C 0.194 176.399 176.300 -0.159 0.000 1.183 511 D CA -0.040 53.896 54.000 -0.106 0.000 0.827 511 D CB 0.211 40.874 40.800 -0.229 0.000 1.034 511 D HN 0.504 nan 8.370 nan 0.000 0.510 512 Q N -1.403 118.365 119.800 -0.055 0.000 2.438 512 Q HA 0.594 4.945 4.340 0.018 0.000 0.272 512 Q C -1.676 174.332 176.000 0.013 0.000 0.994 512 Q CA -0.891 54.882 55.803 -0.051 0.000 0.887 512 Q CB 1.907 30.612 28.738 -0.054 0.000 1.432 512 Q HN -0.029 nan 8.270 nan 0.000 0.392 513 S N 0.249 115.952 115.700 0.005 0.000 2.611 513 S HA 0.338 4.819 4.470 0.018 0.000 0.268 513 S C -0.897 173.709 174.600 0.009 0.000 1.156 513 S CA -0.428 57.794 58.200 0.038 0.000 0.817 513 S CB 1.835 65.078 63.200 0.071 0.000 1.122 513 S HN 0.670 nan 8.310 nan 0.000 0.466 514 E N 1.038 121.249 120.200 0.017 0.000 2.481 514 E HA 0.204 4.565 4.350 0.018 0.000 0.198 514 E C 0.081 176.685 176.600 0.007 0.000 1.027 514 E CA 0.118 56.521 56.400 0.005 0.000 0.900 514 E CB 0.860 30.562 29.700 0.004 0.000 0.993 514 E HN 0.380 nan 8.360 nan 0.000 0.482 515 S N 0.800 116.512 115.700 0.019 0.000 2.499 515 S HA 0.098 4.579 4.470 0.018 0.000 0.279 515 S C 1.127 175.713 174.600 -0.023 0.000 1.219 515 S CA -0.421 57.787 58.200 0.014 0.000 1.062 515 S CB 1.567 64.795 63.200 0.046 0.000 0.978 515 S HN 0.142 nan 8.310 nan 0.000 0.489 516 E N 4.052 124.231 120.200 -0.036 0.000 2.038 516 E HA -0.155 4.206 4.350 0.018 0.000 0.195 516 E C 1.767 178.294 176.600 -0.121 0.000 1.000 516 E CA 1.187 57.546 56.400 -0.069 0.000 0.803 516 E CB -0.144 29.520 29.700 -0.058 0.000 0.750 516 E HN 0.843 nan 8.360 nan 0.000 0.448 517 L N 0.534 121.688 121.223 -0.115 0.000 1.971 517 L HA -0.238 4.113 4.340 0.018 0.000 0.215 517 L C 2.554 179.307 176.870 -0.195 0.000 1.072 517 L CA 1.497 56.226 54.840 -0.185 0.000 0.758 517 L CB -0.351 41.656 42.059 -0.087 0.000 0.889 517 L HN 0.137 nan 8.230 nan 0.000 0.433 518 V N 0.259 120.117 119.914 -0.092 0.000 2.282 518 V HA -0.365 3.766 4.120 0.018 0.000 0.249 518 V C 2.292 178.327 176.094 -0.099 0.000 1.057 518 V CA 2.206 64.464 62.300 -0.070 0.000 1.032 518 V CB -0.887 30.934 31.823 -0.002 0.000 0.645 518 V HN 0.539 nan 8.190 nan 0.000 0.447 519 N N -0.332 118.307 118.700 -0.102 0.000 2.166 519 N HA -0.198 4.552 4.740 0.018 0.000 0.186 519 N C 1.979 177.398 175.510 -0.152 0.000 1.019 519 N CA 1.574 54.557 53.050 -0.111 0.000 0.856 519 N CB -0.174 38.253 38.487 -0.099 0.000 0.993 519 N HN 0.629 nan 8.380 nan 0.000 0.426 520 Q N 0.530 120.187 119.800 -0.239 0.000 2.050 520 Q HA -0.032 4.319 4.340 0.018 0.000 0.202 520 Q C 2.270 178.126 176.000 -0.239 0.000 0.980 520 Q CA 0.972 56.580 55.803 -0.326 0.000 0.840 520 Q CB -0.052 28.249 28.738 -0.728 0.000 0.898 520 Q HN 0.402 nan 8.270 nan 0.000 0.424 521 I N 0.670 121.082 120.570 -0.263 0.000 2.163 521 I HA -0.317 3.863 4.170 0.018 0.000 0.243 521 I C 2.262 178.316 176.117 -0.106 0.000 1.085 521 I CA 1.170 62.423 61.300 -0.078 0.000 1.347 521 I CB -0.467 37.489 38.000 -0.074 0.000 1.044 521 I HN 0.236 nan 8.210 nan 0.000 0.408 522 I N 0.603 121.104 120.570 -0.115 0.000 2.145 522 I HA -0.323 3.858 4.170 0.018 0.000 0.244 522 I C 2.701 178.748 176.117 -0.116 0.000 1.075 522 I CA 1.469 62.707 61.300 -0.103 0.000 1.332 522 I CB -0.497 37.475 38.000 -0.046 0.000 1.033 522 I HN 0.291 nan 8.210 nan 0.000 0.410 523 E N 0.498 120.647 120.200 -0.086 0.000 2.038 523 E HA -0.240 4.121 4.350 0.018 0.000 0.195 523 E C 2.189 178.769 176.600 -0.033 0.000 1.000 523 E CA 1.201 57.570 56.400 -0.051 0.000 0.803 523 E CB -0.452 29.227 29.700 -0.035 0.000 0.750 523 E HN 0.519 nan 8.360 nan 0.000 0.448 524 Q N 0.432 120.226 119.800 -0.010 0.000 2.112 524 Q HA -0.115 4.235 4.340 0.018 0.000 0.206 524 Q C 2.561 178.504 176.000 -0.094 0.000 0.987 524 Q CA 0.878 56.673 55.803 -0.013 0.000 0.858 524 Q CB -0.467 28.299 28.738 0.046 0.000 0.905 524 Q HN 0.346 nan 8.270 nan 0.000 0.420 525 L N 0.097 121.202 121.223 -0.197 0.000 2.046 525 L HA -0.181 4.170 4.340 0.018 0.000 0.208 525 L C 2.368 179.084 176.870 -0.257 0.000 1.077 525 L CA 0.876 55.490 54.840 -0.378 0.000 0.747 525 L CB -0.425 41.125 42.059 -0.849 0.000 0.896 525 L HN 0.197 nan 8.230 nan 0.000 0.432 526 I N -0.501 120.008 120.570 -0.102 0.000 2.286 526 I HA -0.291 3.890 4.170 0.018 0.000 0.248 526 I C 2.432 178.608 176.117 0.099 0.000 1.115 526 I CA 1.260 62.641 61.300 0.135 0.000 1.392 526 I CB -0.367 37.761 38.000 0.213 0.000 1.065 526 I HN 0.217 nan 8.210 nan 0.000 0.418 527 K N 1.061 121.483 120.400 0.037 0.000 1.973 527 K HA -0.081 4.249 4.320 0.018 0.000 0.212 527 K C 0.743 177.356 176.600 0.021 0.000 1.047 527 K CA 0.845 57.151 56.287 0.032 0.000 0.937 527 K CB -0.157 32.349 32.500 0.010 0.000 0.721 527 K HN 0.083 nan 8.250 nan 0.000 0.440 528 K N 1.560 121.955 120.400 -0.010 0.000 2.552 528 K HA -0.134 4.197 4.320 0.018 0.000 0.276 528 K C 0.992 177.606 176.600 0.024 0.000 0.960 528 K CA 0.584 56.866 56.287 -0.008 0.000 0.961 528 K CB 0.323 32.800 32.500 -0.038 0.000 0.902 528 K HN 0.174 nan 8.250 nan 0.000 0.515 529 E N 1.238 121.453 120.200 0.025 0.000 2.166 529 E HA 0.029 4.389 4.350 0.018 0.000 0.192 529 E C -0.267 176.361 176.600 0.047 0.000 0.967 529 E CA 0.956 57.378 56.400 0.037 0.000 0.840 529 E CB 0.493 30.211 29.700 0.030 0.000 0.795 529 E HN 0.349 nan 8.360 nan 0.000 0.470 530 K N -0.054 120.371 120.400 0.041 0.000 2.565 530 K HA 0.383 4.714 4.320 0.018 0.000 0.251 530 K C -1.516 175.116 176.600 0.053 0.000 0.956 530 K CA -0.384 55.937 56.287 0.056 0.000 0.809 530 K CB 2.831 35.361 32.500 0.051 0.000 1.267 530 K HN -0.236 nan 8.250 nan 0.000 0.438 531 V N 2.729 122.687 119.914 0.074 0.000 2.709 531 V HA 0.427 4.557 4.120 0.018 0.000 0.308 531 V C -1.488 174.688 176.094 0.136 0.000 1.062 531 V CA -0.987 61.350 62.300 0.061 0.000 0.901 531 V CB 1.666 33.485 31.823 -0.007 0.000 1.003 531 V HN 0.735 nan 8.190 nan 0.000 0.425 532 Y N 5.194 125.494 120.300 -0.001 0.000 2.346 532 Y HA 0.775 5.335 4.550 0.017 0.000 0.332 532 Y C -1.245 174.653 175.900 -0.003 0.000 0.985 532 Y CA -1.076 57.030 58.100 0.009 0.000 1.112 532 Y CB 1.803 40.267 38.460 0.006 0.000 1.170 532 Y HN 0.662 nan 8.280 nan 0.000 0.447 533 L N 6.106 127.005 121.223 -0.539 0.000 2.307 533 L HA 0.967 5.318 4.340 0.018 0.000 0.284 533 L C -1.088 175.428 176.870 -0.591 0.000 1.023 533 L CA -0.291 54.305 54.840 -0.407 0.000 0.810 533 L CB 1.251 43.188 42.059 -0.203 0.000 1.231 533 L HN 0.756 nan 8.230 nan 0.000 0.423 534 A N 3.997 126.615 122.820 -0.337 0.000 2.454 534 A HA 0.726 5.056 4.320 0.018 0.000 0.302 534 A C -2.134 175.458 177.584 0.014 0.000 1.079 534 A CA -0.541 51.385 52.037 -0.185 0.000 0.731 534 A CB 0.951 19.899 19.000 -0.087 0.000 1.299 534 A HN 0.817 nan 8.150 nan 0.000 0.413 535 W N 1.542 122.787 121.300 -0.091 0.000 2.736 535 W HA 0.615 5.285 4.660 0.017 0.000 0.335 535 W C -1.112 175.397 176.519 -0.017 0.000 1.059 535 W CA -0.450 56.863 57.345 -0.053 0.000 1.226 535 W CB 2.009 31.434 29.460 -0.057 0.000 1.416 535 W HN 0.932 nan 8.180 nan 0.000 0.505 536 V N 3.492 122.675 119.914 -1.218 0.000 2.841 536 V HA 0.674 4.805 4.120 0.018 0.000 0.310 536 V C -2.520 172.574 176.094 -1.667 0.000 1.090 536 V CA -2.844 58.784 62.300 -1.121 0.000 0.930 536 V CB 1.704 33.246 31.823 -0.469 0.000 1.014 536 V HN 0.541 nan 8.190 nan 0.000 0.425 537 P HA 0.106 nan 4.420 nan 0.000 0.263 537 P C 0.950 178.028 177.300 -0.371 0.000 1.195 537 P CA 1.057 63.764 63.100 -0.656 0.000 0.762 537 P CB 1.136 32.705 31.700 -0.220 0.000 0.799 538 A N 5.553 128.230 122.820 -0.238 0.000 2.371 538 A HA -0.236 4.095 4.320 0.018 0.000 0.222 538 A C 1.089 178.465 177.584 -0.347 0.000 1.456 538 A CA 1.587 53.436 52.037 -0.313 0.000 0.945 538 A CB -1.912 16.886 19.000 -0.337 0.000 0.769 538 A HN 0.706 nan 8.150 nan 0.000 0.531 539 H N 0.216 119.280 119.070 -0.009 0.000 2.652 539 H HA 0.534 5.101 4.556 0.018 0.000 0.233 539 H C -0.610 174.707 175.328 -0.018 0.000 1.762 539 H CA 0.025 56.067 56.048 -0.010 0.000 1.285 539 H CB -0.113 29.651 29.762 0.004 0.000 1.668 539 H HN 0.229 nan 8.280 nan 0.000 0.550 540 K N -0.343 120.080 120.400 0.038 0.000 2.350 540 K HA 0.395 4.726 4.320 0.018 0.000 0.241 540 K C 1.183 177.786 176.600 0.005 0.000 0.994 540 K CA -0.713 55.583 56.287 0.015 0.000 0.839 540 K CB 1.354 33.841 32.500 -0.022 0.000 1.244 540 K HN 0.396 nan 8.250 nan 0.000 0.443 541 G N 1.160 109.961 108.800 0.000 0.000 3.262 541 G HA2 0.062 4.033 3.960 0.018 0.000 0.222 541 G HA3 0.062 4.033 3.960 0.018 0.000 0.222 541 G C -0.069 174.818 174.900 -0.022 0.000 1.269 541 G CA -0.024 45.071 45.100 -0.009 0.000 1.032 541 G HN 0.458 nan 8.290 nan 0.000 0.502 542 I N 2.437 122.990 120.570 -0.027 0.000 2.471 542 I HA 0.099 4.280 4.170 0.018 0.000 0.294 542 I C 1.531 177.620 176.117 -0.047 0.000 1.123 542 I CA -0.389 60.893 61.300 -0.031 0.000 1.336 542 I CB 0.053 38.030 38.000 -0.038 0.000 1.430 542 I HN 0.145 nan 8.210 nan 0.000 0.533 543 G N 4.491 113.251 108.800 -0.067 0.000 2.228 543 G HA2 0.143 4.114 3.960 0.018 0.000 0.242 543 G HA3 0.143 4.114 3.960 0.018 0.000 0.242 543 G C 1.090 175.809 174.900 -0.301 0.000 0.987 543 G CA 0.398 45.411 45.100 -0.144 0.000 0.893 543 G HN 1.124 nan 8.290 nan 0.000 0.418 544 G N 2.506 111.059 108.800 -0.412 0.000 2.812 544 G HA2 -0.415 3.555 3.960 0.018 0.000 0.219 544 G HA3 -0.415 3.555 3.960 0.018 0.000 0.219 544 G C 1.480 176.238 174.900 -0.237 0.000 1.275 544 G CA 1.090 45.753 45.100 -0.729 0.000 0.769 544 G HN 1.139 nan 8.290 nan 0.000 0.527 545 N N 1.936 120.608 118.700 -0.047 0.000 2.270 545 N HA 0.018 4.768 4.740 0.018 0.000 0.181 545 N C 2.098 177.611 175.510 0.005 0.000 1.016 545 N CA 2.101 55.179 53.050 0.046 0.000 0.870 545 N CB -0.284 38.220 38.487 0.029 0.000 0.979 545 N HN 0.811 nan 8.380 nan 0.000 0.431 546 E N -0.574 119.611 120.200 -0.025 0.000 2.208 546 E HA -0.176 4.184 4.350 0.018 0.000 0.193 546 E C 1.404 177.996 176.600 -0.013 0.000 0.988 546 E CA 0.625 57.021 56.400 -0.007 0.000 0.828 546 E CB -0.143 29.545 29.700 -0.021 0.000 0.763 546 E HN 0.369 nan 8.360 nan 0.000 0.478 547 Q N 1.056 120.830 119.800 -0.045 0.000 2.046 547 Q HA -0.102 4.249 4.340 0.018 0.000 0.200 547 Q C 2.735 178.726 176.000 -0.014 0.000 0.975 547 Q CA 2.017 57.791 55.803 -0.047 0.000 0.836 547 Q CB -0.526 28.156 28.738 -0.093 0.000 0.896 547 Q HN 0.505 nan 8.270 nan 0.000 0.428 548 V N -0.931 118.991 119.914 0.013 0.000 2.667 548 V HA -0.094 4.037 4.120 0.018 0.000 0.252 548 V C 1.905 178.026 176.094 0.045 0.000 1.065 548 V CA 1.796 64.120 62.300 0.041 0.000 1.083 548 V CB -0.505 31.374 31.823 0.094 0.000 0.692 548 V HN 0.088 nan 8.190 nan 0.000 0.468 549 D N 0.860 121.290 120.400 0.051 0.000 2.264 549 D HA -0.136 4.515 4.640 0.018 0.000 0.208 549 D C 2.102 178.435 176.300 0.055 0.000 0.966 549 D CA 1.181 55.228 54.000 0.079 0.000 0.864 549 D CB 0.142 41.010 40.800 0.114 0.000 0.933 549 D HN 0.546 nan 8.370 nan 0.000 0.499 550 K N -0.227 120.189 120.400 0.027 0.000 2.044 550 K HA 0.029 4.359 4.320 0.018 0.000 0.204 550 K C 2.338 178.941 176.600 0.005 0.000 1.049 550 K CA 0.424 56.717 56.287 0.009 0.000 0.945 550 K CB 0.098 32.594 32.500 -0.006 0.000 0.724 550 K HN 0.137 nan 8.250 nan 0.000 0.440 551 L N 1.165 122.388 121.223 0.001 0.000 2.093 551 L HA -0.075 4.275 4.340 0.018 0.000 0.208 551 L C 1.743 178.615 176.870 0.005 0.000 1.085 551 L CA 0.657 55.492 54.840 -0.007 0.000 0.755 551 L CB -0.415 41.629 42.059 -0.025 0.000 0.904 551 L HN 0.054 nan 8.230 nan 0.000 0.435 552 V N -3.675 116.252 119.914 0.022 0.000 3.226 552 V HA 0.223 4.354 4.120 0.018 0.000 0.385 552 V C 0.153 176.269 176.094 0.036 0.000 1.268 552 V CA -0.146 62.173 62.300 0.033 0.000 1.443 552 V CB -0.588 31.267 31.823 0.052 0.000 1.290 552 V HN 0.228 nan 8.190 nan 0.000 0.490 553 S N 1.159 116.873 115.700 0.023 0.000 2.620 553 S HA 0.870 5.351 4.470 0.018 0.000 0.244 553 S C -0.067 174.538 174.600 0.007 0.000 1.192 553 S CA 0.188 58.399 58.200 0.018 0.000 1.148 553 S CB 1.275 64.485 63.200 0.016 0.000 1.106 553 S HN 1.108 nan 8.310 nan 0.000 0.474 554 A N 0.000 122.824 122.820 0.007 0.000 2.254 554 A HA 0.000 4.331 4.320 0.018 0.000 0.244 554 A CA 0.000 52.039 52.037 0.003 0.000 0.836 554 A CB 0.000 19.001 19.000 0.002 0.000 0.831 554 A HN 0.000 nan 8.150 nan 0.000 0.486