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 1xh9_1_A DATA FIRST_RESID 13 DATA SEQUENCE ESVKEFLAKA KEDFLKKWEN PAQNTAHLDQ FERIKTLGTG SFGRVMLVKH DATA SEQUENCE METGNHYAMK ILDKQKVVKL KEIEHTLNEK RILQAVNFPF LVKLEFSFKD DATA SEQUENCE NSNLYMVMEY APGGEMFSHL RRIGRFSEPH ARFYAAQIVL TFEYLHSLDL DATA SEQUENCE IYRDLKPENL MIDQQGYIKV TDFGLAKRVK GRTWXLCGTP EYLAPEIILS DATA SEQUENCE KGYNKAVDWW ALGVLIYEMA AGYPPFFADQ PIQIYEKIVS GKVRFPSHFS DATA SEQUENCE SDLKDLLRNL LQVDLTKRFG NLKNGVNDIK NHKWFATTDW IAIYQRKVEA DATA SEQUENCE PFIPKFKGPG DTSNFDDYEE EEIRVXINEK CGKEFSEF 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.753 176.600 0.254 0.000 1.382 13 E CA 0.000 56.513 56.400 0.187 0.000 0.976 13 E CB 0.000 29.769 29.700 0.115 0.000 0.812 14 S N 1.195 116.985 115.700 0.149 0.000 2.632 14 S HA 0.292 4.765 4.470 0.004 0.000 0.267 14 S C 1.324 175.844 174.600 -0.133 0.000 1.276 14 S CA 0.107 58.346 58.200 0.065 0.000 0.998 14 S CB 1.945 65.179 63.200 0.056 0.000 0.953 14 S HN 0.043 nan 8.310 nan 0.000 0.547 15 V N 2.003 121.711 119.914 -0.343 0.000 2.343 15 V HA -0.132 3.991 4.120 0.004 0.000 0.247 15 V C 2.594 178.677 176.094 -0.018 0.000 1.051 15 V CA 2.505 64.565 62.300 -0.399 0.000 1.036 15 V CB -1.012 30.672 31.823 -0.232 0.000 0.654 15 V HN 1.063 nan 8.190 nan 0.000 0.451 16 K N -0.215 120.181 120.400 -0.007 0.000 2.032 16 K HA -0.286 4.036 4.320 0.004 0.000 0.209 16 K C 2.212 178.841 176.600 0.047 0.000 1.048 16 K CA 2.269 58.569 56.287 0.021 0.000 0.927 16 K CB -0.344 32.157 32.500 0.001 0.000 0.712 16 K HN 0.687 nan 8.250 nan 0.000 0.441 17 E N -0.377 119.860 120.200 0.062 0.000 2.085 17 E HA -0.234 4.118 4.350 0.004 0.000 0.194 17 E C 1.819 178.502 176.600 0.139 0.000 0.994 17 E CA 1.422 57.874 56.400 0.088 0.000 0.801 17 E CB -0.227 29.533 29.700 0.101 0.000 0.743 17 E HN 0.392 nan 8.360 nan 0.000 0.453 18 F N 1.057 121.023 119.950 0.026 0.000 2.216 18 F HA -0.116 4.416 4.527 0.008 0.000 0.300 18 F C 1.720 177.584 175.800 0.107 0.000 1.085 18 F CA 1.097 59.147 58.000 0.083 0.000 1.326 18 F CB -0.082 38.978 39.000 0.100 0.000 1.027 18 F HN 0.009 nan 8.300 nan 0.000 0.497 19 L N -0.256 120.966 121.223 -0.001 0.000 2.131 19 L HA -0.179 4.163 4.340 0.004 0.000 0.210 19 L C 2.771 179.559 176.870 -0.138 0.000 1.092 19 L CA 0.896 55.685 54.840 -0.086 0.000 0.759 19 L CB -1.323 40.736 42.059 0.000 0.000 0.903 19 L HN 0.263 nan 8.230 nan 0.000 0.435 20 A N 0.423 123.190 122.820 -0.089 0.000 1.841 20 A HA -0.199 4.123 4.320 0.004 0.000 0.216 20 A C 2.333 179.865 177.584 -0.086 0.000 1.199 20 A CA 1.576 53.574 52.037 -0.064 0.000 0.621 20 A CB -0.344 18.639 19.000 -0.028 0.000 0.835 20 A HN 0.194 nan 8.150 nan 0.000 0.445 21 K N -0.149 120.186 120.400 -0.108 0.000 2.148 21 K HA 0.023 4.345 4.320 0.004 0.000 0.204 21 K C 2.185 178.694 176.600 -0.153 0.000 1.050 21 K CA 1.233 57.462 56.287 -0.098 0.000 0.942 21 K CB -0.785 31.676 32.500 -0.066 0.000 0.724 21 K HN 0.471 nan 8.250 nan 0.000 0.446 22 A N 1.649 124.266 122.820 -0.337 0.000 1.969 22 A HA -0.172 4.151 4.320 0.004 0.000 0.218 22 A C 2.218 179.758 177.584 -0.073 0.000 1.169 22 A CA 1.688 53.515 52.037 -0.350 0.000 0.635 22 A CB -0.289 18.216 19.000 -0.825 0.000 0.810 22 A HN 0.293 nan 8.150 nan 0.000 0.445 23 K N -0.052 120.296 120.400 -0.087 0.000 2.057 23 K HA -0.144 4.178 4.320 0.004 0.000 0.206 23 K C 1.864 178.506 176.600 0.071 0.000 1.050 23 K CA 1.504 57.778 56.287 -0.020 0.000 0.935 23 K CB -0.156 32.303 32.500 -0.067 0.000 0.715 23 K HN 0.617 nan 8.250 nan 0.000 0.439 24 E N 0.449 120.664 120.200 0.025 0.000 2.077 24 E HA -0.229 4.123 4.350 0.004 0.000 0.193 24 E C 1.712 178.349 176.600 0.061 0.000 0.989 24 E CA 1.552 57.975 56.400 0.039 0.000 0.800 24 E CB -0.123 29.585 29.700 0.013 0.000 0.746 24 E HN 0.381 nan 8.360 nan 0.000 0.452 25 D N 0.103 120.542 120.400 0.065 0.000 2.097 25 D HA -0.192 4.451 4.640 0.004 0.000 0.195 25 D C 1.686 178.063 176.300 0.128 0.000 0.989 25 D CA 0.892 54.943 54.000 0.085 0.000 0.827 25 D CB -0.130 40.723 40.800 0.089 0.000 0.966 25 D HN 0.114 nan 8.370 nan 0.000 0.456 26 F N 0.683 120.658 119.950 0.042 0.000 2.102 26 F HA -0.078 4.450 4.527 0.002 0.000 0.298 26 F C 1.900 177.761 175.800 0.101 0.000 1.105 26 F CA 1.262 59.303 58.000 0.069 0.000 1.239 26 F CB -0.332 38.671 39.000 0.006 0.000 0.991 26 F HN -0.015 nan 8.300 nan 0.000 0.474 27 L N 0.270 121.528 121.223 0.057 0.000 2.083 27 L HA -0.236 4.107 4.340 0.004 0.000 0.209 27 L C 2.446 179.307 176.870 -0.015 0.000 1.083 27 L CA 1.602 56.436 54.840 -0.011 0.000 0.752 27 L CB -0.702 41.416 42.059 0.099 0.000 0.899 27 L HN 0.124 nan 8.230 nan 0.000 0.433 28 K N 0.157 120.554 120.400 -0.006 0.000 2.057 28 K HA -0.171 4.152 4.320 0.004 0.000 0.207 28 K C 2.135 178.710 176.600 -0.042 0.000 1.049 28 K CA 1.337 57.619 56.287 -0.008 0.000 0.931 28 K CB -0.025 32.479 32.500 0.007 0.000 0.714 28 K HN 0.247 nan 8.250 nan 0.000 0.440 29 K N -0.072 120.284 120.400 -0.072 0.000 2.155 29 K HA -0.122 4.201 4.320 0.004 0.000 0.203 29 K C 1.847 178.364 176.600 -0.138 0.000 1.052 29 K CA 0.900 57.134 56.287 -0.088 0.000 0.948 29 K CB -0.100 32.367 32.500 -0.055 0.000 0.728 29 K HN 0.352 nan 8.250 nan 0.000 0.448 30 W N 2.585 123.600 121.300 -0.476 0.000 2.358 30 W HA -0.191 4.470 4.660 0.000 0.000 0.303 30 W C 0.953 177.332 176.519 -0.234 0.000 1.208 30 W CA 1.572 58.635 57.345 -0.471 0.000 1.274 30 W CB 0.112 29.088 29.460 -0.807 0.000 1.138 30 W HN 0.125 nan 8.180 nan 0.000 0.515 31 E N -0.343 119.780 120.200 -0.128 0.000 2.216 31 E HA -0.167 4.186 4.350 0.004 0.000 0.192 31 E C 0.338 176.832 176.600 -0.177 0.000 0.988 31 E CA 0.598 56.903 56.400 -0.158 0.000 0.834 31 E CB -0.185 29.512 29.700 -0.005 0.000 0.772 31 E HN -0.022 nan 8.360 nan 0.000 0.479 32 N N 0.763 119.377 118.700 -0.144 0.000 2.752 32 N HA 0.157 4.900 4.740 0.004 0.000 0.260 32 N C -2.909 172.534 175.510 -0.112 0.000 1.562 32 N CA -1.969 51.014 53.050 -0.112 0.000 0.788 32 N CB 0.720 39.169 38.487 -0.064 0.000 1.192 32 N HN -0.210 nan 8.380 nan 0.000 0.503 33 P HA 0.188 nan 4.420 nan 0.000 0.269 33 P C -0.643 176.605 177.300 -0.087 0.000 1.209 33 P CA -0.320 62.700 63.100 -0.133 0.000 0.776 33 P CB 0.669 32.258 31.700 -0.184 0.000 0.876 34 A N 3.072 125.853 122.820 -0.066 0.000 2.440 34 A HA 0.270 4.593 4.320 0.004 0.000 0.251 34 A C -0.044 177.519 177.584 -0.036 0.000 1.089 34 A CA 0.070 52.088 52.037 -0.032 0.000 0.779 34 A CB -0.154 18.838 19.000 -0.012 0.000 1.022 34 A HN 0.559 nan 8.150 nan 0.000 0.492 35 Q N 0.673 120.477 119.800 0.007 0.000 2.394 35 Q HA 0.376 4.718 4.340 0.004 0.000 0.273 35 Q C -0.598 175.468 176.000 0.108 0.000 1.089 35 Q CA -0.947 54.879 55.803 0.038 0.000 0.812 35 Q CB 1.730 30.495 28.738 0.046 0.000 1.353 35 Q HN 0.893 nan 8.270 nan 0.000 0.438 36 N N 0.407 119.217 118.700 0.183 0.000 2.708 36 N HA -0.163 4.579 4.740 0.004 0.000 0.255 36 N C -0.191 175.441 175.510 0.203 0.000 1.046 36 N CA 1.169 54.357 53.050 0.230 0.000 0.715 36 N CB -0.841 37.748 38.487 0.170 0.000 0.895 36 N HN 0.761 nan 8.380 nan 0.000 0.545 37 T N -2.895 111.823 114.554 0.272 0.000 3.054 37 T HA 0.703 5.055 4.350 0.004 0.000 0.255 37 T C 0.593 175.443 174.700 0.250 0.000 1.035 37 T CA 0.411 62.673 62.100 0.272 0.000 0.941 37 T CB 0.540 69.602 68.868 0.322 0.000 1.026 37 T HN 0.652 nan 8.240 nan 0.000 0.533 38 A N 0.322 123.231 122.820 0.150 0.000 2.515 38 A HA 0.762 5.085 4.320 0.004 0.000 0.299 38 A C -1.705 175.487 177.584 -0.654 0.000 1.179 38 A CA -1.006 50.905 52.037 -0.210 0.000 0.656 38 A CB 1.008 19.851 19.000 -0.261 0.000 1.306 38 A HN 0.539 nan 8.150 nan 0.000 0.459 39 H N -1.298 117.198 119.070 -0.957 0.000 2.895 39 H HA 0.537 5.096 4.556 0.004 0.000 0.373 39 H C 0.435 175.239 175.328 -0.872 0.000 1.174 39 H CA -0.576 54.822 56.048 -1.084 0.000 1.144 39 H CB 1.421 30.889 29.762 -0.490 0.000 1.793 39 H HN 0.621 nan 8.280 nan 0.000 0.551 40 L N 1.580 122.222 121.223 -0.968 0.000 2.079 40 L HA -0.096 4.247 4.340 0.004 0.000 0.210 40 L C 0.953 177.837 176.870 0.024 0.000 1.081 40 L CA 1.946 56.609 54.840 -0.295 0.000 0.752 40 L CB -0.418 41.410 42.059 -0.386 0.000 0.896 40 L HN 0.745 nan 8.230 nan 0.000 0.433 41 D N -0.816 119.657 120.400 0.121 0.000 2.392 41 D HA -0.134 4.509 4.640 0.004 0.000 0.228 41 D C 1.814 178.052 176.300 -0.104 0.000 1.003 41 D CA 0.624 54.660 54.000 0.059 0.000 0.917 41 D CB 0.012 40.855 40.800 0.072 0.000 0.890 41 D HN 0.574 nan 8.370 nan 0.000 0.532 42 Q N -0.858 118.800 119.800 -0.236 0.000 2.403 42 Q HA 0.111 4.454 4.340 0.004 0.000 0.203 42 Q C -0.344 175.138 176.000 -0.864 0.000 0.932 42 Q CA 0.286 55.712 55.803 -0.627 0.000 0.945 42 Q CB 0.372 28.601 28.738 -0.849 0.000 1.045 42 Q HN 0.185 nan 8.270 nan 0.000 0.511 43 F N 0.184 120.066 119.950 -0.113 0.000 2.540 43 F HA 0.295 4.825 4.527 0.004 0.000 0.317 43 F C -0.010 175.773 175.800 -0.028 0.000 1.104 43 F CA -1.247 56.734 58.000 -0.033 0.000 0.913 43 F CB 1.491 40.526 39.000 0.057 0.000 1.170 43 F HN -0.192 nan 8.300 nan 0.000 0.450 44 E N 3.495 123.775 120.200 0.133 0.000 2.229 44 E HA 0.331 4.683 4.350 0.004 0.000 0.283 44 E C -0.698 175.967 176.600 0.108 0.000 1.030 44 E CA -0.663 55.785 56.400 0.080 0.000 0.836 44 E CB 0.753 30.468 29.700 0.025 0.000 1.068 44 E HN 0.600 nan 8.360 nan 0.000 0.401 45 R N 4.293 124.847 120.500 0.090 0.000 2.308 45 R HA 0.299 4.642 4.340 0.004 0.000 0.305 45 R C 0.590 176.921 176.300 0.053 0.000 1.053 45 R CA 0.011 56.156 56.100 0.075 0.000 0.957 45 R CB 0.929 31.271 30.300 0.070 0.000 1.022 45 R HN 0.634 nan 8.270 nan 0.000 0.461 46 I N 0.856 121.451 120.570 0.041 0.000 3.366 46 I HA 0.158 4.330 4.170 0.004 0.000 0.267 46 I C 0.280 176.412 176.117 0.026 0.000 1.149 46 I CA 0.174 61.496 61.300 0.036 0.000 1.436 46 I CB 0.438 38.464 38.000 0.043 0.000 1.379 46 I HN 0.364 nan 8.210 nan 0.000 0.460 47 K N 0.314 120.718 120.400 0.006 0.000 2.572 47 K HA 0.295 4.618 4.320 0.004 0.000 0.263 47 K C -1.186 175.407 176.600 -0.012 0.000 0.932 47 K CA -0.429 55.865 56.287 0.011 0.000 0.838 47 K CB 2.000 34.506 32.500 0.010 0.000 1.366 47 K HN -0.174 nan 8.250 nan 0.000 0.425 48 T N 4.337 118.905 114.554 0.023 0.000 2.834 48 T HA 0.194 4.547 4.350 0.004 0.000 0.298 48 T C 1.047 175.750 174.700 0.004 0.000 0.966 48 T CA -0.030 62.062 62.100 -0.014 0.000 1.141 48 T CB 0.319 69.188 68.868 0.002 0.000 0.905 48 T HN 0.448 nan 8.240 nan 0.000 0.535 49 L N 2.327 123.481 121.223 -0.115 0.000 2.590 49 L HA 0.428 4.771 4.340 0.004 0.000 0.227 49 L C 1.229 178.072 176.870 -0.045 0.000 1.099 49 L CA -0.225 54.551 54.840 -0.107 0.000 0.872 49 L CB 0.245 42.097 42.059 -0.345 0.000 1.088 49 L HN 0.792 nan 8.230 nan 0.000 0.479 50 G N -0.418 108.119 108.800 -0.438 0.000 2.411 50 G HA2 0.424 4.386 3.960 0.004 0.000 0.295 50 G HA3 0.424 4.386 3.960 0.004 0.000 0.295 50 G C -1.137 173.420 174.900 -0.572 0.000 1.542 50 G CA -0.101 44.649 45.100 -0.584 0.000 0.814 50 G HN -0.126 nan 8.290 nan 0.000 0.557 51 T N -1.916 112.360 114.554 -0.463 0.000 2.916 51 T HA 0.953 5.305 4.350 0.004 0.000 0.292 51 T C 0.312 174.932 174.700 -0.133 0.000 1.064 51 T CA 0.008 61.964 62.100 -0.240 0.000 1.011 51 T CB 2.162 70.926 68.868 -0.172 0.000 1.152 51 T HN 2.030 nan 8.240 nan 0.000 0.510 52 G N -0.286 108.445 108.800 -0.115 0.000 2.749 52 G HA2 0.499 4.461 3.960 0.004 0.000 0.300 52 G HA3 0.499 4.461 3.960 0.004 0.000 0.300 52 G C 0.522 175.304 174.900 -0.197 0.000 1.352 52 G CA -0.236 44.782 45.100 -0.137 0.000 0.789 52 G HN 0.638 nan 8.290 nan 0.000 0.509 53 S N -0.751 114.724 115.700 -0.376 0.000 2.370 53 S HA -0.063 4.410 4.470 0.004 0.000 0.226 53 S C 1.372 175.698 174.600 -0.458 0.000 1.033 53 S CA 1.739 59.584 58.200 -0.591 0.000 1.011 53 S CB -0.300 62.193 63.200 -1.178 0.000 0.852 53 S HN 0.394 nan 8.310 nan 0.000 0.457 54 F N 0.087 120.023 119.950 -0.024 0.000 2.682 54 F HA 0.516 5.046 4.527 0.004 0.000 0.308 54 F C 1.228 176.980 175.800 -0.081 0.000 1.093 54 F CA -0.165 57.806 58.000 -0.048 0.000 1.244 54 F CB 0.284 39.254 39.000 -0.050 0.000 1.052 54 F HN 0.268 nan 8.300 nan 0.000 0.573 55 G N 0.684 109.506 108.800 0.036 0.000 2.498 55 G HA2 0.469 4.432 3.960 0.004 0.000 0.181 55 G HA3 0.469 4.432 3.960 0.004 0.000 0.181 55 G C -1.286 173.581 174.900 -0.055 0.000 1.169 55 G CA -0.642 44.447 45.100 -0.018 0.000 0.992 55 G HN 0.179 nan 8.290 nan 0.000 0.490 56 R N -1.726 118.734 120.500 -0.067 0.000 2.733 56 R HA 0.717 5.059 4.340 0.004 0.000 0.272 56 R C -2.017 174.239 176.300 -0.074 0.000 1.029 56 R CA -0.852 55.191 56.100 -0.095 0.000 0.888 56 R CB 1.503 31.741 30.300 -0.104 0.000 1.251 56 R HN 0.615 nan 8.270 nan 0.000 0.464 57 V N 2.195 122.056 119.914 -0.088 0.000 2.417 57 V HA 0.489 4.612 4.120 0.004 0.000 0.291 57 V C -0.198 175.856 176.094 -0.067 0.000 1.024 57 V CA -0.590 61.682 62.300 -0.046 0.000 0.861 57 V CB 1.549 33.369 31.823 -0.004 0.000 0.985 57 V HN 0.622 nan 8.190 nan 0.000 0.436 58 M N 4.781 124.357 119.600 -0.040 0.000 2.456 58 M HA 0.494 4.977 4.480 0.004 0.000 0.324 58 M C -0.623 175.640 176.300 -0.061 0.000 1.124 58 M CA -0.700 54.571 55.300 -0.049 0.000 0.959 58 M CB 2.303 34.895 32.600 -0.013 0.000 1.692 58 M HN 0.408 nan 8.290 nan 0.000 0.444 59 L N 4.459 125.605 121.223 -0.129 0.000 2.513 59 L HA 0.331 4.673 4.340 0.004 0.000 0.272 59 L C -0.646 176.202 176.870 -0.037 0.000 1.187 59 L CA 0.026 54.756 54.840 -0.184 0.000 0.895 59 L CB 0.401 42.287 42.059 -0.289 0.000 1.147 59 L HN 0.680 nan 8.230 nan 0.000 0.483 60 V N 2.570 122.503 119.914 0.032 0.000 3.102 60 V HA 0.613 4.736 4.120 0.004 0.000 0.312 60 V C -0.885 175.284 176.094 0.125 0.000 1.135 60 V CA -1.150 61.221 62.300 0.119 0.000 1.022 60 V CB 2.097 34.025 31.823 0.175 0.000 1.056 60 V HN 0.803 nan 8.190 nan 0.000 0.436 61 K N 1.493 121.949 120.400 0.092 0.000 2.376 61 K HA 0.392 4.714 4.320 0.004 0.000 0.257 61 K C -0.719 175.973 176.600 0.153 0.000 0.939 61 K CA -0.645 55.593 56.287 -0.082 0.000 0.809 61 K CB 1.071 33.373 32.500 -0.329 0.000 1.121 61 K HN 1.086 nan 8.250 nan 0.000 0.425 62 H N 6.256 125.422 119.070 0.160 0.000 2.955 62 H HA 0.040 4.598 4.556 0.005 0.000 0.290 62 H C 0.688 175.952 175.328 -0.107 0.000 1.047 62 H CA 0.396 56.446 56.048 0.005 0.000 1.484 62 H CB 0.791 30.720 29.762 0.278 0.000 1.501 62 H HN 0.733 nan 8.280 nan 0.000 0.521 63 M N 3.215 122.537 119.600 -0.464 0.000 2.229 63 M HA -0.144 4.338 4.480 0.004 0.000 0.264 63 M C 2.259 178.403 176.300 -0.260 0.000 1.063 63 M CA 1.539 56.661 55.300 -0.295 0.000 1.114 63 M CB -0.004 32.429 32.600 -0.279 0.000 1.387 63 M HN 0.677 nan 8.290 nan 0.000 0.420 64 E N 0.146 120.094 120.200 -0.421 0.000 2.072 64 E HA -0.161 4.191 4.350 0.004 0.000 0.190 64 E C 1.740 178.354 176.600 0.023 0.000 0.982 64 E CA 1.793 58.083 56.400 -0.182 0.000 0.803 64 E CB 0.169 29.761 29.700 -0.180 0.000 0.755 64 E HN 0.551 nan 8.360 nan 0.000 0.453 65 T N -3.943 110.739 114.554 0.212 0.000 3.037 65 T HA 0.284 4.637 4.350 0.004 0.000 0.251 65 T C 1.551 176.333 174.700 0.136 0.000 1.079 65 T CA 0.485 62.716 62.100 0.218 0.000 1.067 65 T CB 0.575 69.631 68.868 0.313 0.000 0.948 65 T HN 0.341 nan 8.240 nan 0.000 0.496 66 G N 1.968 110.826 108.800 0.097 0.000 2.189 66 G HA2 -0.267 3.696 3.960 0.004 0.000 0.267 66 G HA3 -0.267 3.696 3.960 0.004 0.000 0.267 66 G C -0.044 174.862 174.900 0.010 0.000 0.975 66 G CA -0.017 45.102 45.100 0.031 0.000 0.644 66 G HN 0.608 nan 8.290 nan 0.000 0.537 67 N N 1.071 119.808 118.700 0.063 0.000 2.518 67 N HA 0.291 5.034 4.740 0.004 0.000 0.266 67 N C 0.188 175.550 175.510 -0.247 0.000 1.196 67 N CA 0.184 53.192 53.050 -0.069 0.000 0.947 67 N CB 0.259 38.656 38.487 -0.150 0.000 1.098 67 N HN 0.420 nan 8.380 nan 0.000 0.450 68 H N 1.518 120.444 119.070 -0.240 0.000 2.481 68 H HA 0.320 4.878 4.556 0.004 0.000 0.339 68 H C -0.536 174.566 175.328 -0.376 0.000 1.131 68 H CA 0.117 56.059 56.048 -0.176 0.000 1.301 68 H CB 0.896 30.617 29.762 -0.068 0.000 1.476 68 H HN 0.467 nan 8.280 nan 0.000 0.529 69 Y N -0.795 119.654 120.300 0.248 0.000 2.644 69 Y HA 0.448 5.001 4.550 0.005 0.000 0.338 69 Y C -0.363 175.607 175.900 0.117 0.000 1.119 69 Y CA -1.118 57.120 58.100 0.231 0.000 1.060 69 Y CB 1.518 40.128 38.460 0.250 0.000 1.294 69 Y HN 0.676 nan 8.280 nan 0.000 0.472 70 A N 2.162 125.182 122.820 0.333 0.000 2.256 70 A HA 0.654 4.977 4.320 0.004 0.000 0.317 70 A C -0.903 176.760 177.584 0.132 0.000 1.318 70 A CA -0.559 51.593 52.037 0.192 0.000 0.894 70 A CB 0.206 19.365 19.000 0.266 0.000 1.165 70 A HN 0.767 nan 8.150 nan 0.000 0.525 71 M N 3.644 123.276 119.600 0.053 0.000 2.101 71 M HA 0.337 4.820 4.480 0.004 0.000 0.340 71 M C -0.192 176.112 176.300 0.006 0.000 1.057 71 M CA -0.382 54.917 55.300 -0.001 0.000 0.984 71 M CB 0.682 33.239 32.600 -0.071 0.000 1.560 71 M HN 0.670 nan 8.290 nan 0.000 0.435 72 K N 5.642 126.046 120.400 0.007 0.000 2.276 72 K HA 0.490 4.812 4.320 0.004 0.000 0.283 72 K C -1.521 175.036 176.600 -0.072 0.000 1.044 72 K CA -0.271 56.009 56.287 -0.011 0.000 0.944 72 K CB 0.661 33.176 32.500 0.024 0.000 1.012 72 K HN 0.739 nan 8.250 nan 0.000 0.472 73 I N 6.107 126.609 120.570 -0.113 0.000 2.418 73 I HA 0.292 4.464 4.170 0.004 0.000 0.287 73 I C -0.794 175.174 176.117 -0.249 0.000 1.008 73 I CA -0.701 60.440 61.300 -0.266 0.000 1.104 73 I CB 1.412 39.321 38.000 -0.151 0.000 1.264 73 I HN 0.396 nan 8.210 nan 0.000 0.438 74 L N 4.918 125.919 121.223 -0.370 0.000 2.362 74 L HA 0.451 4.794 4.340 0.004 0.000 0.275 74 L C -0.494 176.164 176.870 -0.354 0.000 0.998 74 L CA -0.750 53.936 54.840 -0.256 0.000 0.820 74 L CB 1.978 43.901 42.059 -0.228 0.000 1.270 74 L HN 0.527 nan 8.230 nan 0.000 0.415 75 D N 3.104 123.377 120.400 -0.211 0.000 2.352 75 D HA 0.072 4.715 4.640 0.004 0.000 0.245 75 D C 0.863 176.987 176.300 -0.293 0.000 1.224 75 D CA 0.030 53.899 54.000 -0.218 0.000 0.879 75 D CB 1.191 41.936 40.800 -0.091 0.000 1.057 75 D HN 0.446 nan 8.370 nan 0.000 0.491 76 K N 2.448 122.604 120.400 -0.406 0.000 2.044 76 K HA -0.223 4.100 4.320 0.004 0.000 0.210 76 K C 1.864 178.357 176.600 -0.177 0.000 1.049 76 K CA 1.374 57.369 56.287 -0.488 0.000 0.927 76 K CB 0.149 32.333 32.500 -0.525 0.000 0.713 76 K HN 0.564 nan 8.250 nan 0.000 0.443 77 Q N 0.632 120.362 119.800 -0.117 0.000 2.096 77 Q HA -0.167 4.176 4.340 0.004 0.000 0.204 77 Q C 1.952 177.916 176.000 -0.059 0.000 0.982 77 Q CA 1.453 57.226 55.803 -0.050 0.000 0.850 77 Q CB -0.034 28.684 28.738 -0.034 0.000 0.901 77 Q HN 0.278 nan 8.270 nan 0.000 0.422 78 K N -0.073 120.280 120.400 -0.078 0.000 2.148 78 K HA -0.092 4.231 4.320 0.004 0.000 0.204 78 K C 2.053 178.506 176.600 -0.246 0.000 1.050 78 K CA 1.032 57.304 56.287 -0.026 0.000 0.942 78 K CB 0.060 32.641 32.500 0.135 0.000 0.724 78 K HN 0.035 nan 8.250 nan 0.000 0.446 79 V N 0.863 120.459 119.914 -0.529 0.000 2.323 79 V HA -0.200 3.923 4.120 0.004 0.000 0.244 79 V C 2.261 178.160 176.094 -0.325 0.000 1.041 79 V CA 1.369 63.146 62.300 -0.872 0.000 1.025 79 V CB -0.267 31.235 31.823 -0.534 0.000 0.656 79 V HN 0.045 nan 8.190 nan 0.000 0.451 80 V N 0.046 119.899 119.914 -0.102 0.000 2.332 80 V HA -0.308 3.815 4.120 0.004 0.000 0.248 80 V C 2.453 178.517 176.094 -0.051 0.000 1.055 80 V CA 2.328 64.596 62.300 -0.053 0.000 1.038 80 V CB -0.742 31.082 31.823 0.002 0.000 0.651 80 V HN 0.532 nan 8.190 nan 0.000 0.450 81 K N -0.130 120.248 120.400 -0.036 0.000 2.032 81 K HA -0.141 4.181 4.320 0.004 0.000 0.209 81 K C 1.808 178.424 176.600 0.027 0.000 1.048 81 K CA 1.584 57.873 56.287 0.002 0.000 0.927 81 K CB -0.157 32.357 32.500 0.024 0.000 0.712 81 K HN 0.394 nan 8.250 nan 0.000 0.441 82 L N 1.057 122.311 121.223 0.052 0.000 2.629 82 L HA 0.075 4.418 4.340 0.004 0.000 0.230 82 L C -0.141 176.783 176.870 0.090 0.000 1.151 82 L CA 0.155 55.073 54.840 0.130 0.000 0.924 82 L CB 0.062 42.321 42.059 0.334 0.000 1.137 82 L HN 0.219 nan 8.230 nan 0.000 0.457 83 K N 0.597 121.002 120.400 0.009 0.000 3.125 83 K HA -0.168 4.155 4.320 0.004 0.000 0.268 83 K C -0.061 176.526 176.600 -0.021 0.000 1.078 83 K CA 0.379 56.654 56.287 -0.020 0.000 0.775 83 K CB -1.203 31.293 32.500 -0.007 0.000 1.253 83 K HN 0.305 nan 8.250 nan 0.000 0.486 84 E N -0.078 120.105 120.200 -0.028 0.000 2.789 84 E HA 0.187 4.540 4.350 0.004 0.000 0.208 84 E C 1.354 177.955 176.600 0.001 0.000 0.988 84 E CA -0.137 56.283 56.400 0.033 0.000 1.092 84 E CB 0.145 29.995 29.700 0.250 0.000 1.066 84 E HN 0.380 nan 8.360 nan 0.000 0.465 85 I N 0.427 120.952 120.570 -0.075 0.000 2.179 85 I HA -0.286 3.887 4.170 0.004 0.000 0.242 85 I C 2.408 178.507 176.117 -0.029 0.000 1.088 85 I CA 1.291 62.526 61.300 -0.107 0.000 1.357 85 I CB 0.075 37.879 38.000 -0.326 0.000 1.051 85 I HN 0.057 nan 8.210 nan 0.000 0.409 86 E N 0.494 120.656 120.200 -0.064 0.000 2.106 86 E HA -0.214 4.139 4.350 0.004 0.000 0.192 86 E C 2.068 178.743 176.600 0.126 0.000 0.984 86 E CA 1.585 57.977 56.400 -0.013 0.000 0.806 86 E CB -0.155 29.502 29.700 -0.072 0.000 0.750 86 E HN 0.542 nan 8.360 nan 0.000 0.458 87 H N -1.271 117.870 119.070 0.118 0.000 2.389 87 H HA -0.085 4.473 4.556 0.004 0.000 0.299 87 H C 2.137 177.581 175.328 0.193 0.000 1.081 87 H CA 1.579 57.719 56.048 0.153 0.000 1.345 87 H CB 0.027 29.881 29.762 0.155 0.000 1.393 87 H HN 0.339 nan 8.280 nan 0.000 0.520 88 T N -0.480 114.272 114.554 0.330 0.000 2.821 88 T HA -0.113 4.240 4.350 0.004 0.000 0.267 88 T C 2.030 176.938 174.700 0.346 0.000 1.046 88 T CA 0.824 63.117 62.100 0.322 0.000 1.139 88 T CB -0.478 68.564 68.868 0.291 0.000 0.871 88 T HN 0.222 nan 8.240 nan 0.000 0.454 89 L N 1.055 122.460 121.223 0.304 0.000 2.093 89 L HA -0.044 4.299 4.340 0.004 0.000 0.208 89 L C 2.877 179.870 176.870 0.205 0.000 1.085 89 L CA 1.117 56.112 54.840 0.259 0.000 0.755 89 L CB -0.765 41.387 42.059 0.155 0.000 0.904 89 L HN 0.239 nan 8.230 nan 0.000 0.435 90 N N 0.210 119.054 118.700 0.240 0.000 2.069 90 N HA -0.246 4.497 4.740 0.004 0.000 0.191 90 N C 1.733 177.420 175.510 0.296 0.000 1.031 90 N CA 1.441 54.662 53.050 0.285 0.000 0.852 90 N CB -0.226 38.451 38.487 0.316 0.000 1.018 90 N HN 0.402 nan 8.380 nan 0.000 0.423 91 E N 0.897 121.271 120.200 0.291 0.000 2.049 91 E HA -0.220 4.132 4.350 0.004 0.000 0.198 91 E C 1.888 178.619 176.600 0.218 0.000 1.007 91 E CA 1.265 57.846 56.400 0.301 0.000 0.809 91 E CB 0.048 29.924 29.700 0.293 0.000 0.749 91 E HN 0.125 nan 8.360 nan 0.000 0.450 92 K N 0.881 121.380 120.400 0.164 0.000 2.103 92 K HA -0.164 4.159 4.320 0.004 0.000 0.204 92 K C 2.293 178.871 176.600 -0.038 0.000 1.052 92 K CA 1.167 57.450 56.287 -0.005 0.000 0.945 92 K CB -0.214 32.141 32.500 -0.242 0.000 0.722 92 K HN 0.052 nan 8.250 nan 0.000 0.443 93 R N 0.435 120.946 120.500 0.017 0.000 2.092 93 R HA -0.020 4.323 4.340 0.004 0.000 0.231 93 R C 2.376 178.781 176.300 0.176 0.000 1.119 93 R CA 1.152 57.248 56.100 -0.005 0.000 0.970 93 R CB -0.120 30.119 30.300 -0.102 0.000 0.864 93 R HN 0.191 nan 8.270 nan 0.000 0.440 94 I N 0.306 121.061 120.570 0.309 0.000 2.233 94 I HA -0.250 3.922 4.170 0.004 0.000 0.243 94 I C 2.312 178.544 176.117 0.190 0.000 1.093 94 I CA 0.792 62.338 61.300 0.410 0.000 1.380 94 I CB -0.160 38.110 38.000 0.450 0.000 1.067 94 I HN 0.243 nan 8.210 nan 0.000 0.413 95 L N 0.838 122.074 121.223 0.022 0.000 2.046 95 L HA -0.254 4.089 4.340 0.004 0.000 0.208 95 L C 2.689 179.538 176.870 -0.035 0.000 1.077 95 L CA 1.799 56.555 54.840 -0.140 0.000 0.747 95 L CB -0.392 41.582 42.059 -0.141 0.000 0.896 95 L HN 0.436 nan 8.230 nan 0.000 0.432 96 Q N -0.664 119.131 119.800 -0.008 0.000 2.291 96 Q HA -0.090 4.253 4.340 0.004 0.000 0.205 96 Q C 1.657 177.680 176.000 0.037 0.000 0.970 96 Q CA 1.585 57.379 55.803 -0.014 0.000 0.876 96 Q CB -0.378 28.323 28.738 -0.061 0.000 0.935 96 Q HN 0.357 nan 8.270 nan 0.000 0.455 97 A N 0.706 123.591 122.820 0.108 0.000 2.095 97 A HA 0.330 4.653 4.320 0.004 0.000 0.212 97 A C 0.912 178.721 177.584 0.376 0.000 1.162 97 A CA 0.313 52.440 52.037 0.151 0.000 0.753 97 A CB -0.036 18.965 19.000 0.003 0.000 0.840 97 A HN 0.338 nan 8.150 nan 0.000 0.468 98 V N -1.563 118.573 119.914 0.371 0.000 2.997 98 V HA 0.685 4.808 4.120 0.004 0.000 0.311 98 V C -0.518 175.764 176.094 0.314 0.000 1.066 98 V CA -0.704 61.861 62.300 0.443 0.000 1.039 98 V CB 1.332 33.379 31.823 0.374 0.000 1.081 98 V HN 0.369 nan 8.190 nan 0.000 0.467 99 N N 1.236 120.159 118.700 0.371 0.000 2.752 99 N HA 0.510 5.252 4.740 0.004 0.000 0.268 99 N C -1.824 173.781 175.510 0.158 0.000 1.190 99 N CA -0.311 52.880 53.050 0.235 0.000 0.897 99 N CB 1.295 39.952 38.487 0.283 0.000 1.515 99 N HN 0.845 nan 8.380 nan 0.000 0.567 100 F N 4.068 123.875 119.950 -0.239 0.000 2.650 100 F HA 0.521 5.051 4.527 0.005 0.000 0.310 100 F C -1.918 173.640 175.800 -0.403 0.000 1.112 100 F CA -1.697 56.019 58.000 -0.475 0.000 0.986 100 F CB 2.051 40.615 39.000 -0.727 0.000 1.285 100 F HN 0.259 nan 8.300 nan 0.000 0.440 101 P HA -0.101 nan 4.420 nan 0.000 0.218 101 P C 0.552 177.480 177.300 -0.619 0.000 1.148 101 P CA 1.527 64.021 63.100 -1.010 0.000 0.822 101 P CB 0.007 30.747 31.700 -1.599 0.000 0.784 102 F N -1.475 118.391 119.950 -0.141 0.000 2.668 102 F HA 0.289 4.818 4.527 0.005 0.000 0.297 102 F C 0.753 176.645 175.800 0.154 0.000 1.124 102 F CA -0.633 57.406 58.000 0.064 0.000 1.353 102 F CB -0.649 38.430 39.000 0.131 0.000 0.992 102 F HN -0.204 nan 8.300 nan 0.000 0.524 103 L N 0.926 122.302 121.223 0.255 0.000 2.346 103 L HA 0.513 4.856 4.340 0.004 0.000 0.276 103 L C -0.039 176.926 176.870 0.159 0.000 1.006 103 L CA -1.525 53.466 54.840 0.252 0.000 0.817 103 L CB 2.110 44.322 42.059 0.257 0.000 1.272 103 L HN -0.144 nan 8.230 nan 0.000 0.421 104 V N 0.282 120.304 119.914 0.181 0.000 2.694 104 V HA 0.080 4.203 4.120 0.004 0.000 0.306 104 V C 0.162 176.304 176.094 0.079 0.000 1.054 104 V CA -0.350 62.034 62.300 0.139 0.000 1.161 104 V CB 0.393 32.322 31.823 0.177 0.000 0.916 104 V HN 0.833 nan 8.190 nan 0.000 0.490 105 K N 3.857 124.297 120.400 0.067 0.000 2.201 105 K HA 0.493 4.816 4.320 0.004 0.000 0.278 105 K C -0.660 175.950 176.600 0.017 0.000 1.027 105 K CA -0.901 55.404 56.287 0.029 0.000 0.909 105 K CB 1.317 33.830 32.500 0.022 0.000 1.062 105 K HN 0.813 nan 8.250 nan 0.000 0.465 106 L N 4.759 125.969 121.223 -0.023 0.000 2.319 106 L HA 0.116 4.459 4.340 0.004 0.000 0.280 106 L C 0.732 177.520 176.870 -0.136 0.000 1.099 106 L CA 0.662 55.472 54.840 -0.051 0.000 0.828 106 L CB 0.889 42.918 42.059 -0.050 0.000 1.150 106 L HN 0.779 nan 8.230 nan 0.000 0.442 107 E N 4.397 124.450 120.200 -0.245 0.000 2.162 107 E HA 0.169 4.522 4.350 0.004 0.000 0.193 107 E C -0.578 175.496 176.600 -0.878 0.000 0.953 107 E CA 0.781 56.810 56.400 -0.618 0.000 0.849 107 E CB 0.359 29.546 29.700 -0.854 0.000 0.810 107 E HN 0.486 nan 8.360 nan 0.000 0.470 108 F N -0.177 119.742 119.950 -0.053 0.000 2.645 108 F HA 0.352 4.882 4.527 0.005 0.000 0.310 108 F C -0.143 175.696 175.800 0.065 0.000 1.102 108 F CA -1.087 56.950 58.000 0.061 0.000 0.952 108 F CB 1.862 40.981 39.000 0.198 0.000 1.326 108 F HN -0.258 nan 8.300 nan 0.000 0.456 109 S N 1.198 117.098 115.700 0.332 0.000 2.588 109 S HA 0.960 5.432 4.470 0.004 0.000 0.275 109 S C -1.321 173.520 174.600 0.401 0.000 1.130 109 S CA -0.700 57.613 58.200 0.189 0.000 0.855 109 S CB 2.563 65.737 63.200 -0.045 0.000 1.116 109 S HN 1.016 nan 8.310 nan 0.000 0.472 110 F N -1.576 118.592 119.950 0.364 0.000 2.900 110 F HA 0.812 5.341 4.527 0.004 0.000 0.321 110 F C -1.622 174.448 175.800 0.450 0.000 1.160 110 F CA -1.134 57.065 58.000 0.332 0.000 0.890 110 F CB 0.881 39.979 39.000 0.164 0.000 1.334 110 F HN 0.925 nan 8.300 nan 0.000 0.459 111 K N -0.148 120.565 120.400 0.520 0.000 2.533 111 K HA 0.764 5.087 4.320 0.004 0.000 0.272 111 K C -2.214 174.572 176.600 0.311 0.000 0.985 111 K CA -0.726 55.739 56.287 0.295 0.000 0.876 111 K CB 3.004 35.529 32.500 0.042 0.000 1.452 111 K HN 0.816 nan 8.250 nan 0.000 0.439 112 D N -0.622 119.916 120.400 0.231 0.000 2.837 112 D HA 0.148 4.790 4.640 0.004 0.000 0.294 112 D C 0.122 176.465 176.300 0.071 0.000 1.158 112 D CA -0.688 53.409 54.000 0.162 0.000 1.073 112 D CB 0.106 41.013 40.800 0.178 0.000 1.419 112 D HN 0.653 nan 8.370 nan 0.000 0.584 113 N N -1.011 117.725 118.700 0.060 0.000 2.205 113 N HA -0.116 4.627 4.740 0.004 0.000 0.186 113 N C 1.105 176.606 175.510 -0.015 0.000 1.015 113 N CA 1.365 54.432 53.050 0.027 0.000 0.862 113 N CB 0.036 38.542 38.487 0.032 0.000 0.986 113 N HN 0.210 nan 8.380 nan 0.000 0.429 114 S N -0.704 114.980 115.700 -0.028 0.000 2.545 114 S HA 0.183 4.656 4.470 0.004 0.000 0.232 114 S C 0.112 174.591 174.600 -0.202 0.000 1.070 114 S CA -0.100 58.050 58.200 -0.083 0.000 0.923 114 S CB 0.389 63.563 63.200 -0.043 0.000 0.806 114 S HN 0.248 nan 8.310 nan 0.000 0.506 115 N N 0.608 119.159 118.700 -0.249 0.000 2.380 115 N HA 0.515 5.258 4.740 0.004 0.000 0.290 115 N C -1.382 173.691 175.510 -0.729 0.000 1.236 115 N CA -0.452 52.274 53.050 -0.540 0.000 0.780 115 N CB 1.353 39.415 38.487 -0.708 0.000 1.438 115 N HN 0.073 nan 8.380 nan 0.000 0.491 116 L N 1.150 121.800 121.223 -0.955 0.000 2.325 116 L HA 0.519 4.861 4.340 0.004 0.000 0.278 116 L C -1.093 175.198 176.870 -0.965 0.000 1.023 116 L CA -0.748 53.476 54.840 -1.027 0.000 0.811 116 L CB 0.648 41.946 42.059 -1.269 0.000 1.249 116 L HN 0.420 nan 8.230 nan 0.000 0.431 117 Y N 2.353 122.398 120.300 -0.425 0.000 2.406 117 Y HA 0.587 5.140 4.550 0.004 0.000 0.340 117 Y C -0.258 175.458 175.900 -0.307 0.000 0.975 117 Y CA -0.671 57.118 58.100 -0.520 0.000 1.056 117 Y CB 2.079 39.804 38.460 -1.224 0.000 1.210 117 Y HN 0.426 nan 8.280 nan 0.000 0.448 118 M N 3.991 123.568 119.600 -0.038 0.000 2.134 118 M HA 0.474 4.957 4.480 0.004 0.000 0.310 118 M C -1.397 174.892 176.300 -0.018 0.000 0.966 118 M CA -0.735 54.569 55.300 0.008 0.000 0.922 118 M CB 1.748 34.394 32.600 0.077 0.000 1.537 118 M HN 0.320 nan 8.290 nan 0.000 0.424 119 V N 5.167 125.073 119.914 -0.013 0.000 2.333 119 V HA 0.458 4.581 4.120 0.004 0.000 0.274 119 V C 0.017 176.116 176.094 0.008 0.000 1.028 119 V CA -0.167 62.122 62.300 -0.018 0.000 0.851 119 V CB 0.796 32.603 31.823 -0.027 0.000 1.000 119 V HN 0.890 nan 8.190 nan 0.000 0.456 120 M N 3.145 122.802 119.600 0.094 0.000 2.705 120 M HA 0.487 4.969 4.480 0.004 0.000 0.311 120 M C 0.309 176.786 176.300 0.295 0.000 1.214 120 M CA -0.659 54.724 55.300 0.139 0.000 0.920 120 M CB 1.793 34.484 32.600 0.152 0.000 1.687 120 M HN 0.752 nan 8.290 nan 0.000 0.481 121 E N 1.238 121.605 120.200 0.278 0.000 2.413 121 E HA -0.045 4.307 4.350 0.004 0.000 0.263 121 E C -1.585 175.224 176.600 0.348 0.000 1.015 121 E CA -0.226 56.380 56.400 0.344 0.000 0.916 121 E CB 0.604 30.431 29.700 0.212 0.000 0.947 121 E HN 0.535 nan 8.360 nan 0.000 0.440 122 Y N 2.897 123.319 120.300 0.204 0.000 2.316 122 Y HA 0.403 4.956 4.550 0.004 0.000 0.331 122 Y C -0.711 175.295 175.900 0.177 0.000 1.083 122 Y CA -1.019 57.189 58.100 0.180 0.000 1.206 122 Y CB 1.074 39.627 38.460 0.156 0.000 1.195 122 Y HN 0.595 nan 8.280 nan 0.000 0.497 123 A N 9.486 132.215 122.820 -0.152 0.000 2.394 123 A HA 0.433 4.755 4.320 0.004 0.000 0.333 123 A C -2.155 175.214 177.584 -0.358 0.000 1.397 123 A CA -1.544 50.390 52.037 -0.172 0.000 0.884 123 A CB 0.267 19.303 19.000 0.060 0.000 1.147 123 A HN 0.682 nan 8.150 nan 0.000 0.505 124 P HA -0.024 nan 4.420 nan 0.000 0.233 124 P C 1.323 178.670 177.300 0.079 0.000 1.167 124 P CA 1.212 64.123 63.100 -0.314 0.000 0.770 124 P CB 0.215 31.841 31.700 -0.124 0.000 0.837 125 G N -0.388 108.426 108.800 0.023 0.000 2.679 125 G HA2 0.276 4.238 3.960 0.004 0.000 0.212 125 G HA3 0.276 4.238 3.960 0.004 0.000 0.212 125 G C 0.863 175.791 174.900 0.047 0.000 1.137 125 G CA 0.478 45.647 45.100 0.115 0.000 0.787 125 G HN 0.607 nan 8.290 nan 0.000 0.534 126 G N -0.296 108.322 108.800 -0.302 0.000 2.725 126 G HA2 -0.174 3.789 3.960 0.004 0.000 0.220 126 G HA3 -0.174 3.789 3.960 0.004 0.000 0.220 126 G C -0.447 174.259 174.900 -0.323 0.000 1.357 126 G CA -0.414 44.179 45.100 -0.845 0.000 0.866 126 G HN 0.461 nan 8.290 nan 0.000 0.548 127 E N -0.186 119.832 120.200 -0.302 0.000 2.331 127 E HA 0.358 4.711 4.350 0.004 0.000 0.272 127 E C 1.683 178.224 176.600 -0.098 0.000 1.036 127 E CA -0.137 56.220 56.400 -0.071 0.000 0.864 127 E CB 1.173 30.909 29.700 0.060 0.000 1.035 127 E HN 0.555 nan 8.360 nan 0.000 0.408 128 M N 3.560 123.162 119.600 0.003 0.000 2.106 128 M HA -0.228 4.254 4.480 0.004 0.000 0.259 128 M C 1.784 178.112 176.300 0.047 0.000 1.068 128 M CA 1.695 57.020 55.300 0.042 0.000 1.100 128 M CB -0.147 32.449 32.600 -0.007 0.000 1.351 128 M HN 0.742 nan 8.290 nan 0.000 0.404 129 F N 0.750 120.660 119.950 -0.067 0.000 2.085 129 F HA -0.316 4.214 4.527 0.004 0.000 0.299 129 F C 2.168 177.909 175.800 -0.099 0.000 1.096 129 F CA 2.418 60.379 58.000 -0.064 0.000 1.227 129 F CB -0.681 38.297 39.000 -0.037 0.000 0.983 129 F HN 0.186 nan 8.300 nan 0.000 0.482 130 S N -0.441 115.181 115.700 -0.130 0.000 2.356 130 S HA -0.229 4.243 4.470 0.004 0.000 0.223 130 S C 1.807 176.237 174.600 -0.284 0.000 1.032 130 S CA 1.411 59.454 58.200 -0.262 0.000 1.005 130 S CB -0.670 62.376 63.200 -0.258 0.000 0.867 130 S HN 0.542 nan 8.310 nan 0.000 0.449 131 H N 0.569 119.594 119.070 -0.075 0.000 2.357 131 H HA 0.069 4.627 4.556 0.004 0.000 0.301 131 H C 2.189 177.450 175.328 -0.111 0.000 1.082 131 H CA 0.977 56.976 56.048 -0.082 0.000 1.342 131 H CB -0.836 28.828 29.762 -0.162 0.000 1.389 131 H HN 0.225 nan 8.280 nan 0.000 0.511 132 L N 1.127 122.296 121.223 -0.089 0.000 2.046 132 L HA -0.118 4.225 4.340 0.004 0.000 0.208 132 L C 2.346 178.976 176.870 -0.400 0.000 1.077 132 L CA 1.505 56.064 54.840 -0.468 0.000 0.747 132 L CB -0.268 41.444 42.059 -0.578 0.000 0.896 132 L HN -0.041 nan 8.230 nan 0.000 0.432 133 R N -0.353 119.887 120.500 -0.433 0.000 2.075 133 R HA -0.128 4.215 4.340 0.004 0.000 0.232 133 R C 2.380 178.544 176.300 -0.227 0.000 1.126 133 R CA 1.515 57.380 56.100 -0.392 0.000 0.963 133 R CB -0.773 29.178 30.300 -0.581 0.000 0.858 133 R HN 0.475 nan 8.270 nan 0.000 0.435 134 R N 0.746 121.147 120.500 -0.165 0.000 2.066 134 R HA -0.020 4.322 4.340 0.004 0.000 0.232 134 R C 2.203 178.473 176.300 -0.050 0.000 1.131 134 R CA 1.328 57.387 56.100 -0.069 0.000 0.955 134 R CB -0.211 30.091 30.300 0.003 0.000 0.851 134 R HN 0.140 nan 8.270 nan 0.000 0.432 135 I N -0.336 120.203 120.570 -0.051 0.000 2.617 135 I HA -0.005 4.168 4.170 0.004 0.000 0.256 135 I C 1.752 177.822 176.117 -0.077 0.000 1.167 135 I CA 1.038 62.320 61.300 -0.030 0.000 1.469 135 I CB 0.056 38.068 38.000 0.020 0.000 1.098 135 I HN 0.681 nan 8.210 nan 0.000 0.436 136 G N 1.624 110.338 108.800 -0.144 0.000 3.922 136 G HA2 -0.244 3.719 3.960 0.004 0.000 0.208 136 G HA3 -0.244 3.719 3.960 0.004 0.000 0.208 136 G C 0.468 175.237 174.900 -0.218 0.000 1.491 136 G CA 0.084 45.097 45.100 -0.146 0.000 1.017 136 G HN 0.468 nan 8.290 nan 0.000 0.603 137 R N -0.705 119.668 120.500 -0.211 0.000 2.739 137 R HA 0.733 5.076 4.340 0.004 0.000 0.271 137 R C -1.353 174.847 176.300 -0.167 0.000 1.010 137 R CA -0.981 54.958 56.100 -0.270 0.000 0.897 137 R CB 0.905 31.119 30.300 -0.144 0.000 1.236 137 R HN 0.251 nan 8.270 nan 0.000 0.466 138 F N 1.022 120.863 119.950 -0.182 0.000 2.397 138 F HA 0.373 4.902 4.527 0.004 0.000 0.331 138 F C 1.064 176.792 175.800 -0.120 0.000 1.090 138 F CA -1.108 56.721 58.000 -0.284 0.000 1.065 138 F CB 1.751 40.503 39.000 -0.414 0.000 1.184 138 F HN 0.746 nan 8.300 nan 0.000 0.499 139 S N 0.923 116.695 115.700 0.121 0.000 2.580 139 S HA 0.052 4.524 4.470 0.004 0.000 0.266 139 S C 0.974 175.644 174.600 0.117 0.000 1.354 139 S CA -0.397 57.857 58.200 0.089 0.000 1.008 139 S CB 0.542 63.776 63.200 0.056 0.000 0.898 139 S HN 0.703 nan 8.310 nan 0.000 0.555 140 E N 1.366 121.624 120.200 0.096 0.000 2.077 140 E HA -0.087 4.266 4.350 0.004 0.000 0.193 140 E C -0.762 175.852 176.600 0.023 0.000 0.989 140 E CA 1.358 57.850 56.400 0.153 0.000 0.800 140 E CB -1.254 28.566 29.700 0.200 0.000 0.746 140 E HN 0.608 nan 8.360 nan 0.000 0.452 141 P HA -0.177 nan 4.420 nan 0.000 0.216 141 P C 1.023 178.242 177.300 -0.136 0.000 1.150 141 P CA 1.312 64.308 63.100 -0.174 0.000 0.837 141 P CB -0.035 31.567 31.700 -0.164 0.000 0.786 142 H N -0.503 118.447 119.070 -0.201 0.000 2.299 142 H HA -0.066 4.493 4.556 0.004 0.000 0.302 142 H C 1.935 177.091 175.328 -0.287 0.000 1.078 142 H CA 1.405 57.249 56.048 -0.341 0.000 1.323 142 H CB -0.301 29.261 29.762 -0.332 0.000 1.381 142 H HN -0.033 nan 8.280 nan 0.000 0.498 143 A N 0.992 123.942 122.820 0.217 0.000 1.908 143 A HA -0.245 4.078 4.320 0.004 0.000 0.218 143 A C 2.371 180.141 177.584 0.310 0.000 1.181 143 A CA 1.852 54.109 52.037 0.367 0.000 0.627 143 A CB -0.726 18.507 19.000 0.389 0.000 0.818 143 A HN 0.532 nan 8.150 nan 0.000 0.445 144 R N -1.784 118.776 120.500 0.101 0.000 2.092 144 R HA -0.129 4.213 4.340 0.004 0.000 0.231 144 R C 1.942 178.233 176.300 -0.016 0.000 1.119 144 R CA 1.655 57.660 56.100 -0.158 0.000 0.970 144 R CB -0.464 29.333 30.300 -0.838 0.000 0.864 144 R HN 0.491 nan 8.270 nan 0.000 0.440 145 F N 0.391 120.179 119.950 -0.270 0.000 2.095 145 F HA -0.264 4.266 4.527 0.005 0.000 0.298 145 F C 1.379 177.041 175.800 -0.229 0.000 1.104 145 F CA 1.558 59.344 58.000 -0.356 0.000 1.232 145 F CB -0.398 38.250 39.000 -0.586 0.000 0.987 145 F HN 0.020 nan 8.300 nan 0.000 0.475 146 Y N 0.394 120.622 120.300 -0.119 0.000 2.163 146 Y HA 0.000 4.553 4.550 0.004 0.000 0.288 146 Y C 2.686 178.528 175.900 -0.097 0.000 1.136 146 Y CA 0.661 58.647 58.100 -0.189 0.000 1.147 146 Y CB -1.662 36.831 38.460 0.055 0.000 0.987 146 Y HN 0.154 nan 8.280 nan 0.000 0.509 147 A N 0.222 123.214 122.820 0.286 0.000 1.940 147 A HA -0.167 4.156 4.320 0.004 0.000 0.219 147 A C 2.509 180.282 177.584 0.315 0.000 1.176 147 A CA 2.088 54.350 52.037 0.374 0.000 0.631 147 A CB -1.207 18.180 19.000 0.646 0.000 0.814 147 A HN 0.395 nan 8.150 nan 0.000 0.446 148 A N -0.731 122.211 122.820 0.202 0.000 1.902 148 A HA -0.217 4.106 4.320 0.004 0.000 0.217 148 A C 2.105 179.734 177.584 0.075 0.000 1.181 148 A CA 1.684 53.759 52.037 0.063 0.000 0.623 148 A CB -0.565 18.219 19.000 -0.359 0.000 0.818 148 A HN 0.668 nan 8.150 nan 0.000 0.443 149 Q N -0.626 119.043 119.800 -0.218 0.000 2.124 149 Q HA -0.127 4.216 4.340 0.004 0.000 0.202 149 Q C 1.930 177.860 176.000 -0.117 0.000 0.977 149 Q CA 1.292 56.837 55.803 -0.429 0.000 0.850 149 Q CB -0.273 27.868 28.738 -0.996 0.000 0.901 149 Q HN 0.601 nan 8.270 nan 0.000 0.429 150 I N 0.056 120.552 120.570 -0.124 0.000 2.252 150 I HA -0.191 3.982 4.170 0.004 0.000 0.245 150 I C 2.283 178.256 176.117 -0.240 0.000 1.102 150 I CA 0.988 62.117 61.300 -0.285 0.000 1.385 150 I CB -1.193 36.620 38.000 -0.311 0.000 1.064 150 I HN 0.053 nan 8.210 nan 0.000 0.414 151 V N 1.120 121.100 119.914 0.110 0.000 2.287 151 V HA -0.263 3.860 4.120 0.004 0.000 0.248 151 V C 2.640 178.893 176.094 0.265 0.000 1.053 151 V CA 1.586 64.076 62.300 0.316 0.000 1.027 151 V CB -0.573 31.410 31.823 0.268 0.000 0.646 151 V HN 0.321 nan 8.190 nan 0.000 0.447 152 L N -0.502 120.901 121.223 0.300 0.000 2.083 152 L HA -0.163 4.180 4.340 0.004 0.000 0.209 152 L C 2.614 179.653 176.870 0.280 0.000 1.083 152 L CA 1.884 56.953 54.840 0.381 0.000 0.752 152 L CB -0.919 41.531 42.059 0.652 0.000 0.899 152 L HN 0.355 nan 8.230 nan 0.000 0.433 153 T N -0.443 114.263 114.554 0.253 0.000 2.777 153 T HA -0.124 4.229 4.350 0.004 0.000 0.266 153 T C 1.654 176.331 174.700 -0.037 0.000 1.040 153 T CA 1.177 63.301 62.100 0.039 0.000 1.141 153 T CB -0.208 68.724 68.868 0.107 0.000 0.868 153 T HN 0.065 nan 8.240 nan 0.000 0.444 154 F N 1.552 121.360 119.950 -0.237 0.000 2.186 154 F HA 0.090 4.619 4.527 0.004 0.000 0.299 154 F C 2.433 177.933 175.800 -0.500 0.000 1.090 154 F CA 0.136 57.747 58.000 -0.648 0.000 1.307 154 F CB -0.988 37.392 39.000 -1.033 0.000 1.019 154 F HN 0.292 nan 8.300 nan 0.000 0.489 155 E N -0.446 119.813 120.200 0.098 0.000 2.058 155 E HA -0.317 4.036 4.350 0.004 0.000 0.194 155 E C 2.308 178.898 176.600 -0.016 0.000 0.997 155 E CA 1.629 58.093 56.400 0.107 0.000 0.801 155 E CB -0.546 29.221 29.700 0.112 0.000 0.746 155 E HN 0.419 nan 8.360 nan 0.000 0.450 156 Y N 1.160 121.302 120.300 -0.262 0.000 2.070 156 Y HA -0.227 4.327 4.550 0.006 0.000 0.280 156 Y C 2.052 177.787 175.900 -0.274 0.000 1.148 156 Y CA 2.013 59.889 58.100 -0.373 0.000 1.125 156 Y CB -0.450 37.424 38.460 -0.977 0.000 0.975 156 Y HN 0.031 nan 8.280 nan 0.000 0.492 157 L N -0.711 120.328 121.223 -0.307 0.000 2.046 157 L HA -0.277 4.066 4.340 0.004 0.000 0.208 157 L C 2.501 179.237 176.870 -0.225 0.000 1.077 157 L CA 1.530 56.189 54.840 -0.303 0.000 0.747 157 L CB -0.834 41.206 42.059 -0.032 0.000 0.896 157 L HN 0.332 nan 8.230 nan 0.000 0.432 158 H N -0.621 118.328 119.070 -0.203 0.000 2.423 158 H HA -0.094 4.465 4.556 0.004 0.000 0.297 158 H C 2.599 177.808 175.328 -0.197 0.000 1.075 158 H CA 1.280 57.223 56.048 -0.175 0.000 1.342 158 H CB -0.447 29.276 29.762 -0.065 0.000 1.395 158 H HN 0.389 nan 8.280 nan 0.000 0.530 159 S N 0.161 115.796 115.700 -0.108 0.000 2.442 159 S HA -0.080 4.393 4.470 0.004 0.000 0.236 159 S C 1.630 176.062 174.600 -0.280 0.000 1.007 159 S CA 0.683 58.782 58.200 -0.169 0.000 0.965 159 S CB -0.229 62.868 63.200 -0.171 0.000 0.773 159 S HN 0.102 nan 8.310 nan 0.000 0.504 160 L N 1.857 122.812 121.223 -0.447 0.000 2.611 160 L HA 0.311 4.654 4.340 0.004 0.000 0.229 160 L C 0.140 176.734 176.870 -0.460 0.000 1.137 160 L CA 0.378 54.847 54.840 -0.617 0.000 0.901 160 L CB -1.035 40.316 42.059 -1.180 0.000 1.098 160 L HN 0.246 nan 8.230 nan 0.000 0.456 161 D N -0.524 119.701 120.400 -0.291 0.000 2.981 161 D HA -0.221 4.422 4.640 0.004 0.000 0.223 161 D C 0.078 176.250 176.300 -0.214 0.000 1.151 161 D CA 0.556 54.423 54.000 -0.222 0.000 0.827 161 D CB -1.390 39.289 40.800 -0.201 0.000 1.101 161 D HN 0.260 nan 8.370 nan 0.000 0.426 162 L N 0.698 121.802 121.223 -0.199 0.000 2.289 162 L HA 0.519 4.862 4.340 0.004 0.000 0.285 162 L C 0.849 177.711 176.870 -0.012 0.000 1.049 162 L CA -0.666 54.114 54.840 -0.099 0.000 0.804 162 L CB 1.374 43.384 42.059 -0.082 0.000 1.195 162 L HN -0.113 nan 8.230 nan 0.000 0.428 163 I N 1.947 122.501 120.570 -0.027 0.000 2.377 163 I HA 0.123 4.295 4.170 0.004 0.000 0.293 163 I C 0.122 176.241 176.117 0.004 0.000 0.987 163 I CA -0.506 60.765 61.300 -0.049 0.000 1.185 163 I CB 1.787 39.727 38.000 -0.101 0.000 1.341 163 I HN 0.587 nan 8.210 nan 0.000 0.455 164 Y N 5.896 126.094 120.300 -0.171 0.000 2.201 164 Y HA 0.052 4.604 4.550 0.004 0.000 0.292 164 Y C 1.485 177.287 175.900 -0.164 0.000 1.119 164 Y CA 0.960 58.946 58.100 -0.190 0.000 1.127 164 Y CB 0.204 38.563 38.460 -0.169 0.000 1.019 164 Y HN 0.552 nan 8.280 nan 0.000 0.514 165 R N -0.260 120.051 120.500 -0.315 0.000 3.963 165 R HA -0.224 4.118 4.340 0.004 0.000 0.394 165 R C -0.597 175.481 176.300 -0.370 0.000 1.131 165 R CA 1.095 57.024 56.100 -0.284 0.000 1.059 165 R CB -2.081 28.096 30.300 -0.204 0.000 1.614 165 R HN 0.388 nan 8.270 nan 0.000 0.546 166 D N 0.194 120.218 120.400 -0.626 0.000 2.865 166 D HA 0.144 4.786 4.640 0.004 0.000 0.347 166 D C -0.872 175.374 176.300 -0.090 0.000 1.498 166 D CA -0.434 53.330 54.000 -0.393 0.000 0.787 166 D CB 0.361 40.877 40.800 -0.473 0.000 1.190 166 D HN 0.037 nan 8.370 nan 0.000 0.445 167 L N 2.220 123.545 121.223 0.170 0.000 2.455 167 L HA 0.304 4.647 4.340 0.004 0.000 0.272 167 L C -0.065 176.631 176.870 -0.290 0.000 1.174 167 L CA 0.898 55.883 54.840 0.242 0.000 0.869 167 L CB -0.113 42.187 42.059 0.402 0.000 1.130 167 L HN 0.213 nan 8.230 nan 0.000 0.474 168 K N 2.648 122.878 120.400 -0.283 0.000 2.703 168 K HA 0.355 4.678 4.320 0.004 0.000 0.285 168 K C -2.824 173.708 176.600 -0.113 0.000 1.014 168 K CA -1.332 54.644 56.287 -0.518 0.000 0.858 168 K CB 0.414 32.529 32.500 -0.642 0.000 1.467 168 K HN 0.046 nan 8.250 nan 0.000 0.383 169 P HA -0.154 nan 4.420 nan 0.000 0.219 169 P C 0.360 177.735 177.300 0.125 0.000 1.146 169 P CA 1.311 64.476 63.100 0.108 0.000 0.808 169 P CB 0.148 31.961 31.700 0.188 0.000 0.779 170 E N -0.858 119.384 120.200 0.070 0.000 2.204 170 E HA -0.130 4.223 4.350 0.004 0.000 0.195 170 E C 1.082 177.695 176.600 0.023 0.000 0.990 170 E CA 0.922 57.310 56.400 -0.021 0.000 0.821 170 E CB -0.608 28.975 29.700 -0.194 0.000 0.750 170 E HN 0.258 nan 8.360 nan 0.000 0.477 171 N N -0.377 118.344 118.700 0.035 0.000 2.203 171 N HA 0.129 4.872 4.740 0.004 0.000 0.207 171 N C -0.720 174.841 175.510 0.085 0.000 1.130 171 N CA 0.134 53.235 53.050 0.085 0.000 0.861 171 N CB 0.657 39.223 38.487 0.130 0.000 1.005 171 N HN 0.088 nan 8.380 nan 0.000 0.507 172 L N 1.434 122.688 121.223 0.050 0.000 2.313 172 L HA 0.422 4.765 4.340 0.004 0.000 0.273 172 L C -0.286 176.599 176.870 0.024 0.000 1.028 172 L CA -0.477 54.371 54.840 0.014 0.000 0.871 172 L CB 0.676 42.706 42.059 -0.047 0.000 1.242 172 L HN -0.176 nan 8.230 nan 0.000 0.434 173 M N 3.572 123.213 119.600 0.069 0.000 2.241 173 M HA 0.394 4.877 4.480 0.004 0.000 0.335 173 M C -0.088 176.254 176.300 0.070 0.000 1.122 173 M CA -0.383 54.968 55.300 0.085 0.000 1.164 173 M CB 1.341 34.026 32.600 0.140 0.000 1.459 173 M HN 0.245 nan 8.290 nan 0.000 0.461 174 I N 2.086 122.709 120.570 0.087 0.000 2.378 174 I HA 0.235 4.407 4.170 0.004 0.000 0.291 174 I C 0.062 176.242 176.117 0.104 0.000 0.992 174 I CA -0.841 60.538 61.300 0.133 0.000 1.154 174 I CB 1.150 39.294 38.000 0.241 0.000 1.315 174 I HN 0.616 nan 8.210 nan 0.000 0.448 175 D N 4.449 124.914 120.400 0.110 0.000 2.506 175 D HA 0.085 4.728 4.640 0.004 0.000 0.272 175 D C 0.659 176.954 176.300 -0.007 0.000 1.214 175 D CA -0.445 53.578 54.000 0.038 0.000 1.067 175 D CB 0.677 41.511 40.800 0.057 0.000 1.117 175 D HN 0.524 nan 8.370 nan 0.000 0.578 176 Q N -1.509 118.224 119.800 -0.112 0.000 2.291 176 Q HA -0.181 4.162 4.340 0.004 0.000 0.206 176 Q C 1.116 177.055 176.000 -0.101 0.000 0.976 176 Q CA 1.284 56.964 55.803 -0.206 0.000 0.875 176 Q CB 0.077 28.583 28.738 -0.387 0.000 0.927 176 Q HN 0.410 nan 8.270 nan 0.000 0.450 177 Q N -1.634 118.165 119.800 -0.001 0.000 2.360 177 Q HA 0.184 4.527 4.340 0.004 0.000 0.202 177 Q C 0.726 176.842 176.000 0.193 0.000 0.915 177 Q CA 0.663 56.516 55.803 0.083 0.000 0.943 177 Q CB 0.970 29.772 28.738 0.107 0.000 1.064 177 Q HN 0.503 nan 8.270 nan 0.000 0.511 178 G N -1.047 107.851 108.800 0.164 0.000 2.176 178 G HA2 -0.312 3.651 3.960 0.004 0.000 0.253 178 G HA3 -0.312 3.651 3.960 0.004 0.000 0.253 178 G C -0.302 174.788 174.900 0.317 0.000 0.979 178 G CA -0.184 45.028 45.100 0.188 0.000 0.641 178 G HN 0.288 nan 8.290 nan 0.000 0.530 179 Y N -0.108 120.329 120.300 0.228 0.000 2.374 179 Y HA 0.674 5.227 4.550 0.004 0.000 0.322 179 Y C 1.436 177.409 175.900 0.122 0.000 1.275 179 Y CA -0.853 57.362 58.100 0.192 0.000 1.307 179 Y CB 0.666 39.227 38.460 0.168 0.000 1.282 179 Y HN 0.124 nan 8.280 nan 0.000 0.509 180 I N 2.917 123.580 120.570 0.154 0.000 2.519 180 I HA 0.168 4.341 4.170 0.004 0.000 0.287 180 I C -0.450 175.784 176.117 0.194 0.000 1.047 180 I CA -0.511 60.834 61.300 0.076 0.000 1.381 180 I CB 0.539 38.489 38.000 -0.084 0.000 1.417 180 I HN 0.305 nan 8.210 nan 0.000 0.540 181 K N 6.001 126.493 120.400 0.153 0.000 2.535 181 K HA 0.379 4.702 4.320 0.004 0.000 0.253 181 K C -0.979 175.716 176.600 0.159 0.000 0.953 181 K CA -0.679 55.717 56.287 0.181 0.000 0.863 181 K CB 1.914 34.511 32.500 0.160 0.000 1.111 181 K HN 0.259 nan 8.250 nan 0.000 0.431 182 V N 2.468 122.484 119.914 0.170 0.000 2.572 182 V HA 0.140 4.263 4.120 0.004 0.000 0.291 182 V C 0.919 177.188 176.094 0.292 0.000 1.039 182 V CA 0.259 62.632 62.300 0.122 0.000 1.055 182 V CB 1.115 32.917 31.823 -0.035 0.000 0.969 182 V HN 0.781 nan 8.190 nan 0.000 0.482 183 T N 1.947 116.669 114.554 0.280 0.000 2.773 183 T HA 0.444 4.796 4.350 0.004 0.000 0.278 183 T C -1.124 173.824 174.700 0.413 0.000 1.011 183 T CA -0.332 61.999 62.100 0.385 0.000 1.014 183 T CB 1.130 70.160 68.868 0.270 0.000 1.293 183 T HN 0.803 nan 8.240 nan 0.000 0.554 184 D N 0.702 121.344 120.400 0.403 0.000 3.187 184 D HA -0.132 4.510 4.640 0.004 0.000 0.244 184 D C -0.434 176.047 176.300 0.301 0.000 1.114 184 D CA 0.566 54.744 54.000 0.296 0.000 0.920 184 D CB -1.257 39.637 40.800 0.157 0.000 0.970 184 D HN 0.405 nan 8.370 nan 0.000 0.418 185 F N -0.026 120.058 119.950 0.224 0.000 2.676 185 F HA 0.267 4.796 4.527 0.004 0.000 0.300 185 F C 2.253 178.117 175.800 0.108 0.000 1.160 185 F CA 0.325 58.459 58.000 0.223 0.000 1.401 185 F CB 0.242 39.402 39.000 0.266 0.000 1.037 185 F HN 0.341 nan 8.300 nan 0.000 0.522 186 G N -0.189 108.706 108.800 0.159 0.000 2.470 186 G HA2 -0.175 3.787 3.960 0.004 0.000 0.220 186 G HA3 -0.175 3.787 3.960 0.004 0.000 0.220 186 G C 1.455 176.335 174.900 -0.033 0.000 1.121 186 G CA 0.561 45.730 45.100 0.114 0.000 0.766 186 G HN 0.422 nan 8.290 nan 0.000 0.553 187 L N 0.314 121.429 121.223 -0.180 0.000 2.693 187 L HA 0.405 4.748 4.340 0.004 0.000 0.235 187 L C 1.458 178.194 176.870 -0.223 0.000 1.127 187 L CA -0.489 54.154 54.840 -0.328 0.000 0.914 187 L CB 0.238 42.085 42.059 -0.353 0.000 1.193 187 L HN 0.172 nan 8.230 nan 0.000 0.502 188 A N 1.211 123.977 122.820 -0.090 0.000 2.407 188 A HA 0.414 4.737 4.320 0.004 0.000 0.248 188 A C -0.011 177.657 177.584 0.139 0.000 1.082 188 A CA 0.251 52.317 52.037 0.048 0.000 0.785 188 A CB 0.535 19.713 19.000 0.298 0.000 1.020 188 A HN 0.216 nan 8.150 nan 0.000 0.489 189 K N 0.733 121.205 120.400 0.121 0.000 2.542 189 K HA 0.388 4.711 4.320 0.004 0.000 0.259 189 K C -0.960 175.683 176.600 0.071 0.000 0.932 189 K CA -0.629 55.740 56.287 0.137 0.000 0.820 189 K CB 1.748 34.309 32.500 0.100 0.000 1.345 189 K HN 0.767 nan 8.250 nan 0.000 0.432 190 R N 3.076 123.619 120.500 0.072 0.000 2.198 190 R HA 0.412 4.755 4.340 0.004 0.000 0.339 190 R C -1.541 174.728 176.300 -0.051 0.000 1.020 190 R CA -0.409 55.631 56.100 -0.100 0.000 0.864 190 R CB 1.139 31.177 30.300 -0.435 0.000 1.105 190 R HN 0.314 nan 8.270 nan 0.000 0.463 191 V N 4.860 124.720 119.914 -0.091 0.000 2.733 191 V HA 0.377 4.500 4.120 0.004 0.000 0.306 191 V C -1.325 174.702 176.094 -0.110 0.000 1.084 191 V CA -0.877 61.374 62.300 -0.081 0.000 0.905 191 V CB 2.128 33.888 31.823 -0.105 0.000 1.010 191 V HN 0.759 nan 8.190 nan 0.000 0.424 192 K N 4.995 125.346 120.400 -0.083 0.000 2.234 192 K HA 0.707 5.029 4.320 0.004 0.000 0.277 192 K C 0.629 177.174 176.600 -0.091 0.000 1.038 192 K CA 0.510 56.746 56.287 -0.085 0.000 0.888 192 K CB 1.430 33.896 32.500 -0.055 0.000 1.091 192 K HN 1.339 nan 8.250 nan 0.000 0.467 193 G N 3.064 111.796 108.800 -0.113 0.000 2.509 193 G HA2 -0.289 3.674 3.960 0.004 0.000 0.256 193 G HA3 -0.289 3.674 3.960 0.004 0.000 0.256 193 G C -0.611 174.151 174.900 -0.230 0.000 1.152 193 G CA -0.559 44.461 45.100 -0.133 0.000 0.951 193 G HN 0.584 nan 8.290 nan 0.000 0.559 194 R N -0.131 120.179 120.500 -0.316 0.000 2.668 194 R HA 0.720 5.063 4.340 0.004 0.000 0.279 194 R C -0.203 175.531 176.300 -0.943 0.000 0.976 194 R CA 0.064 55.792 56.100 -0.620 0.000 0.978 194 R CB 1.867 31.761 30.300 -0.676 0.000 1.133 194 R HN 0.667 nan 8.270 nan 0.000 0.484 195 T N 0.182 114.002 114.554 -1.223 0.000 2.887 195 T HA 0.576 4.929 4.350 0.004 0.000 0.292 195 T C -1.327 172.531 174.700 -1.404 0.000 1.087 195 T CA -0.591 60.833 62.100 -1.128 0.000 1.009 195 T CB 0.907 69.422 68.868 -0.588 0.000 1.203 195 T HN 0.412 nan 8.240 nan 0.000 0.518 199 C N 1.092 120.412 119.300 0.032 0.000 3.241 199 C HA 1.059 5.522 4.460 0.004 0.000 0.312 199 C C 0.387 175.346 174.990 -0.051 0.000 1.350 199 C CA 0.244 59.270 59.018 0.012 0.000 1.415 199 C CB 1.127 28.889 27.740 0.037 0.000 1.770 199 C HN 1.502 nan 8.230 nan 0.000 0.466 200 G N 0.747 109.520 108.800 -0.046 0.000 2.316 200 G HA2 0.416 4.378 3.960 0.004 0.000 0.349 200 G HA3 0.416 4.378 3.960 0.004 0.000 0.349 200 G C -0.930 173.980 174.900 0.017 0.000 1.274 200 G CA -0.140 44.931 45.100 -0.047 0.000 1.018 200 G HN 1.279 nan 8.290 nan 0.000 0.486 201 T N 2.583 117.177 114.554 0.068 0.000 2.795 201 T HA 0.565 4.918 4.350 0.004 0.000 0.282 201 T C -1.319 173.520 174.700 0.231 0.000 0.980 201 T CA -0.696 61.482 62.100 0.131 0.000 1.012 201 T CB 2.073 71.010 68.868 0.115 0.000 0.936 201 T HN 0.276 nan 8.240 nan 0.000 0.457 202 P HA -0.164 nan 4.420 nan 0.000 0.217 202 P C 1.213 178.692 177.300 0.298 0.000 1.158 202 P CA 1.194 64.489 63.100 0.326 0.000 0.887 202 P CB 0.245 32.059 31.700 0.190 0.000 0.792 203 E N -2.466 117.909 120.200 0.291 0.000 2.204 203 E HA -0.165 4.188 4.350 0.004 0.000 0.195 203 E C 1.312 178.015 176.600 0.171 0.000 0.990 203 E CA 1.086 57.633 56.400 0.245 0.000 0.821 203 E CB -0.644 29.192 29.700 0.227 0.000 0.750 203 E HN 0.460 nan 8.360 nan 0.000 0.477 204 Y N -0.509 119.946 120.300 0.257 0.000 2.458 204 Y HA 0.237 4.790 4.550 0.004 0.000 0.256 204 Y C 0.206 176.279 175.900 0.288 0.000 1.159 204 Y CA -0.285 57.991 58.100 0.293 0.000 1.261 204 Y CB 0.399 38.985 38.460 0.210 0.000 1.119 204 Y HN -0.117 nan 8.280 nan 0.000 0.524 205 L N 0.990 122.358 121.223 0.243 0.000 2.410 205 L HA 0.291 4.634 4.340 0.004 0.000 0.273 205 L C 0.739 177.427 176.870 -0.302 0.000 1.152 205 L CA -0.659 54.169 54.840 -0.021 0.000 0.855 205 L CB 0.412 42.410 42.059 -0.101 0.000 1.129 205 L HN 0.079 nan 8.230 nan 0.000 0.463 206 A N 6.036 128.493 122.820 -0.605 0.000 2.445 206 A HA 0.296 4.619 4.320 0.004 0.000 0.242 206 A C -1.389 175.649 177.584 -0.909 0.000 1.075 206 A CA -1.099 50.185 52.037 -1.255 0.000 0.777 206 A CB -0.018 18.509 19.000 -0.788 0.000 1.013 206 A HN 0.620 nan 8.150 nan 0.000 0.493 207 P HA -0.223 nan 4.420 nan 0.000 0.216 207 P C 1.227 178.283 177.300 -0.407 0.000 1.150 207 P CA 1.736 64.479 63.100 -0.596 0.000 0.843 207 P CB 0.004 31.393 31.700 -0.519 0.000 0.787 208 E N 0.319 120.291 120.200 -0.380 0.000 2.204 208 E HA -0.140 4.212 4.350 0.004 0.000 0.194 208 E C 2.026 178.491 176.600 -0.226 0.000 0.989 208 E CA 1.013 57.276 56.400 -0.228 0.000 0.824 208 E CB -1.160 28.454 29.700 -0.144 0.000 0.756 208 E HN 0.283 nan 8.360 nan 0.000 0.477 209 I N 1.115 121.440 120.570 -0.409 0.000 2.142 209 I HA -0.248 3.925 4.170 0.004 0.000 0.240 209 I C 2.721 178.672 176.117 -0.276 0.000 1.078 209 I CA 1.116 62.156 61.300 -0.433 0.000 1.343 209 I CB -0.324 37.293 38.000 -0.639 0.000 1.046 209 I HN 0.004 nan 8.210 nan 0.000 0.405 210 I N 0.586 120.953 120.570 -0.339 0.000 2.264 210 I HA -0.277 3.896 4.170 0.004 0.000 0.248 210 I C 2.008 177.993 176.117 -0.219 0.000 1.111 210 I CA 1.469 62.560 61.300 -0.349 0.000 1.382 210 I CB -0.168 37.603 38.000 -0.382 0.000 1.060 210 I HN 0.209 nan 8.210 nan 0.000 0.418 211 L N -0.037 121.084 121.223 -0.170 0.000 2.612 211 L HA 0.105 4.448 4.340 0.004 0.000 0.230 211 L C 0.739 177.584 176.870 -0.040 0.000 1.140 211 L CA -0.036 54.745 54.840 -0.100 0.000 0.896 211 L CB -0.238 41.763 42.059 -0.096 0.000 1.065 211 L HN 0.161 nan 8.230 nan 0.000 0.447 212 S N -0.266 115.422 115.700 -0.019 0.000 3.682 212 S HA -0.212 4.261 4.470 0.004 0.000 0.354 212 S C 1.256 175.933 174.600 0.129 0.000 1.034 212 S CA 0.781 59.023 58.200 0.069 0.000 1.084 212 S CB -1.086 62.144 63.200 0.049 0.000 0.903 212 S HN 0.498 nan 8.310 nan 0.000 0.470 213 K N 0.755 121.217 120.400 0.103 0.000 2.305 213 K HA 0.310 4.633 4.320 0.004 0.000 0.199 213 K C 1.159 177.840 176.600 0.135 0.000 1.047 213 K CA 0.616 56.963 56.287 0.099 0.000 0.976 213 K CB 0.168 32.685 32.500 0.029 0.000 0.765 213 K HN 0.803 nan 8.250 nan 0.000 0.474 214 G N 0.716 109.553 108.800 0.062 0.000 2.785 214 G HA2 -0.172 3.791 3.960 0.004 0.000 0.686 214 G HA3 -0.172 3.791 3.960 0.004 0.000 0.686 214 G C -1.050 173.711 174.900 -0.232 0.000 1.155 214 G CA -0.426 44.404 45.100 -0.449 0.000 0.760 214 G HN 0.260 nan 8.290 nan 0.000 0.624 215 Y N -0.417 119.600 120.300 -0.472 0.000 2.713 215 Y HA 0.817 5.371 4.550 0.006 0.000 0.335 215 Y C -0.372 175.343 175.900 -0.308 0.000 1.222 215 Y CA -0.875 57.043 58.100 -0.303 0.000 1.061 215 Y CB 0.717 39.034 38.460 -0.238 0.000 1.314 215 Y HN 1.259 nan 8.280 nan 0.000 0.453 216 N N -0.258 118.435 118.700 -0.012 0.000 3.379 216 N HA 0.229 4.972 4.740 0.004 0.000 0.350 216 N C 0.139 175.612 175.510 -0.062 0.000 1.553 216 N CA -0.484 52.498 53.050 -0.113 0.000 0.712 216 N CB 0.481 38.888 38.487 -0.134 0.000 1.880 216 N HN 0.825 nan 8.380 nan 0.000 0.648 217 K N -1.336 118.944 120.400 -0.201 0.000 2.360 217 K HA 0.003 4.326 4.320 0.004 0.000 0.201 217 K C 1.411 177.867 176.600 -0.240 0.000 1.046 217 K CA 1.309 57.355 56.287 -0.402 0.000 0.940 217 K CB -0.512 31.492 32.500 -0.825 0.000 0.748 217 K HN 0.460 nan 8.250 nan 0.000 0.465 218 A N 2.163 124.986 122.820 0.004 0.000 2.076 218 A HA -0.126 4.196 4.320 0.004 0.000 0.220 218 A C 2.400 180.092 177.584 0.181 0.000 1.160 218 A CA 1.680 53.844 52.037 0.211 0.000 0.653 218 A CB -0.825 18.290 19.000 0.191 0.000 0.801 218 A HN 0.364 nan 8.150 nan 0.000 0.455 219 V N -2.203 117.737 119.914 0.043 0.000 2.490 219 V HA -0.206 3.917 4.120 0.004 0.000 0.250 219 V C 1.696 177.829 176.094 0.065 0.000 1.061 219 V CA 2.389 64.698 62.300 0.016 0.000 1.064 219 V CB -0.768 30.951 31.823 -0.173 0.000 0.670 219 V HN 0.386 nan 8.190 nan 0.000 0.461 220 D N -0.112 120.211 120.400 -0.129 0.000 2.144 220 D HA -0.111 4.531 4.640 0.004 0.000 0.200 220 D C 1.815 178.086 176.300 -0.049 0.000 0.978 220 D CA 1.731 55.538 54.000 -0.322 0.000 0.833 220 D CB -0.312 39.863 40.800 -1.042 0.000 0.961 220 D HN 0.737 nan 8.370 nan 0.000 0.470 221 W N 0.505 121.956 121.300 0.252 0.000 2.418 221 W HA -0.077 4.585 4.660 0.003 0.000 0.292 221 W C 2.394 179.109 176.519 0.327 0.000 1.213 221 W CA -0.232 57.312 57.345 0.332 0.000 1.283 221 W CB -0.467 29.164 29.460 0.284 0.000 1.119 221 W HN 0.054 nan 8.180 nan 0.000 0.542 222 W N 1.582 123.089 121.300 0.344 0.000 2.317 222 W HA -0.295 4.368 4.660 0.004 0.000 0.318 222 W C 2.072 178.743 176.519 0.255 0.000 1.227 222 W CA 2.728 60.218 57.345 0.242 0.000 1.269 222 W CB -0.967 28.577 29.460 0.141 0.000 1.155 222 W HN -0.077 nan 8.180 nan 0.000 0.484 223 A N 0.796 123.939 122.820 0.538 0.000 1.972 223 A HA -0.209 4.114 4.320 0.004 0.000 0.219 223 A C 1.974 179.837 177.584 0.464 0.000 1.169 223 A CA 1.737 54.092 52.037 0.529 0.000 0.635 223 A CB -1.106 18.215 19.000 0.535 0.000 0.810 223 A HN 0.367 nan 8.150 nan 0.000 0.446 224 L N 0.147 121.650 121.223 0.466 0.000 2.046 224 L HA -0.028 4.315 4.340 0.004 0.000 0.208 224 L C 2.365 179.402 176.870 0.277 0.000 1.077 224 L CA 2.309 57.411 54.840 0.436 0.000 0.747 224 L CB -1.077 41.340 42.059 0.596 0.000 0.896 224 L HN 0.286 nan 8.230 nan 0.000 0.432 225 G N -0.999 107.896 108.800 0.158 0.000 2.440 225 G HA2 -0.216 3.746 3.960 0.004 0.000 0.218 225 G HA3 -0.216 3.746 3.960 0.004 0.000 0.218 225 G C 1.505 176.371 174.900 -0.056 0.000 1.154 225 G CA 1.178 46.265 45.100 -0.021 0.000 0.767 225 G HN 0.352 nan 8.290 nan 0.000 0.552 226 V N 0.686 120.529 119.914 -0.118 0.000 2.343 226 V HA -0.131 3.992 4.120 0.004 0.000 0.247 226 V C 2.664 178.768 176.094 0.016 0.000 1.051 226 V CA 1.630 63.808 62.300 -0.204 0.000 1.036 226 V CB -0.525 31.012 31.823 -0.477 0.000 0.654 226 V HN 0.352 nan 8.190 nan 0.000 0.451 227 L N -0.055 121.345 121.223 0.295 0.000 2.017 227 L HA -0.128 4.214 4.340 0.004 0.000 0.208 227 L C 2.209 179.225 176.870 0.243 0.000 1.073 227 L CA 1.923 57.006 54.840 0.405 0.000 0.745 227 L CB -0.418 41.888 42.059 0.410 0.000 0.894 227 L HN 0.198 nan 8.230 nan 0.000 0.432 228 I N -1.732 118.946 120.570 0.180 0.000 2.179 228 I HA -0.339 3.833 4.170 0.004 0.000 0.242 228 I C 2.373 178.495 176.117 0.008 0.000 1.088 228 I CA 1.590 62.935 61.300 0.074 0.000 1.357 228 I CB -0.526 37.435 38.000 -0.065 0.000 1.051 228 I HN 0.335 nan 8.210 nan 0.000 0.409 229 Y N 1.704 121.961 120.300 -0.071 0.000 2.081 229 Y HA -0.363 4.189 4.550 0.004 0.000 0.280 229 Y C 2.632 178.541 175.900 0.015 0.000 1.163 229 Y CA 2.311 60.427 58.100 0.027 0.000 1.135 229 Y CB -0.398 38.065 38.460 0.005 0.000 0.970 229 Y HN 0.195 nan 8.280 nan 0.000 0.498 230 E N -0.518 119.850 120.200 0.281 0.000 2.077 230 E HA -0.247 4.105 4.350 0.004 0.000 0.193 230 E C 2.207 178.804 176.600 -0.005 0.000 0.989 230 E CA 1.627 58.116 56.400 0.150 0.000 0.800 230 E CB -0.231 29.575 29.700 0.177 0.000 0.746 230 E HN 0.554 nan 8.360 nan 0.000 0.452 231 M N -0.082 119.532 119.600 0.024 0.000 2.117 231 M HA -0.139 4.344 4.480 0.004 0.000 0.262 231 M C 2.360 178.606 176.300 -0.091 0.000 1.065 231 M CA 1.591 56.855 55.300 -0.059 0.000 1.114 231 M CB -0.066 32.673 32.600 0.232 0.000 1.361 231 M HN 0.213 nan 8.290 nan 0.000 0.408 232 A N -0.519 122.270 122.820 -0.051 0.000 2.021 232 A HA 0.248 4.571 4.320 0.004 0.000 0.216 232 A C 2.181 179.838 177.584 0.121 0.000 1.163 232 A CA 1.309 53.314 52.037 -0.053 0.000 0.676 232 A CB -0.419 18.328 19.000 -0.423 0.000 0.818 232 A HN 0.460 nan 8.150 nan 0.000 0.453 233 A N -2.179 120.631 122.820 -0.017 0.000 2.014 233 A HA 0.434 4.756 4.320 0.004 0.000 0.210 233 A C 1.922 179.280 177.584 -0.377 0.000 1.188 233 A CA 1.361 53.233 52.037 -0.275 0.000 0.731 233 A CB -0.442 18.002 19.000 -0.927 0.000 0.858 233 A HN 1.725 nan 8.150 nan 0.000 0.464 234 G N -2.378 106.245 108.800 -0.296 0.000 2.194 234 G HA2 -0.226 3.737 3.960 0.004 0.000 0.236 234 G HA3 -0.226 3.737 3.960 0.004 0.000 0.236 234 G C 0.073 174.921 174.900 -0.086 0.000 0.987 234 G CA 0.605 45.583 45.100 -0.203 0.000 0.635 234 G HN 1.563 nan 8.290 nan 0.000 0.520 235 Y N -1.504 118.811 120.300 0.025 0.000 2.571 235 Y HA 0.806 5.359 4.550 0.005 0.000 0.341 235 Y C -2.870 173.139 175.900 0.182 0.000 1.076 235 Y CA -3.004 55.098 58.100 0.003 0.000 1.029 235 Y CB 0.804 39.204 38.460 -0.100 0.000 1.308 235 Y HN 0.078 nan 8.280 nan 0.000 0.461 236 P HA 0.188 nan 4.420 nan 0.000 0.276 236 P C -2.241 175.037 177.300 -0.035 0.000 1.252 236 P CA -1.691 61.483 63.100 0.123 0.000 0.802 236 P CB 1.361 33.102 31.700 0.068 0.000 1.035 237 P HA -0.033 nan 4.420 nan 0.000 0.221 237 P C -0.252 176.400 177.300 -1.080 0.000 1.150 237 P CA 1.430 63.624 63.100 -1.509 0.000 0.800 237 P CB 0.027 30.474 31.700 -2.090 0.000 0.787 238 F N 1.163 121.017 119.950 -0.161 0.000 2.496 238 F HA 0.452 4.981 4.527 0.004 0.000 0.341 238 F C -0.064 175.752 175.800 0.026 0.000 1.134 238 F CA -1.386 56.544 58.000 -0.118 0.000 0.968 238 F CB 0.940 39.900 39.000 -0.067 0.000 1.205 238 F HN -0.209 nan 8.300 nan 0.000 0.436 239 F N 0.836 120.827 119.950 0.070 0.000 2.601 239 F HA 1.012 5.542 4.527 0.004 0.000 0.309 239 F C -0.957 174.846 175.800 0.005 0.000 1.089 239 F CA -1.584 56.439 58.000 0.038 0.000 0.940 239 F CB 1.557 40.574 39.000 0.029 0.000 1.273 239 F HN 0.676 nan 8.300 nan 0.000 0.450 240 A N 1.955 124.887 122.820 0.188 0.000 2.586 240 A HA 0.485 4.808 4.320 0.004 0.000 0.291 240 A C -0.637 176.998 177.584 0.084 0.000 1.062 240 A CA -0.634 51.448 52.037 0.074 0.000 0.666 240 A CB 0.823 19.801 19.000 -0.038 0.000 1.281 240 A HN 0.694 nan 8.150 nan 0.000 0.421 241 D N 0.369 120.798 120.400 0.049 0.000 2.224 241 D HA 0.007 4.650 4.640 0.004 0.000 0.205 241 D C 0.100 176.398 176.300 -0.003 0.000 0.965 241 D CA 1.438 55.458 54.000 0.034 0.000 0.852 241 D CB 0.274 41.090 40.800 0.026 0.000 0.947 241 D HN 0.412 nan 8.370 nan 0.000 0.494 242 Q N -0.183 119.594 119.800 -0.038 0.000 2.293 242 Q HA 0.240 4.583 4.340 0.004 0.000 0.261 242 Q C -1.810 174.090 176.000 -0.167 0.000 0.960 242 Q CA -1.972 53.786 55.803 -0.076 0.000 0.882 242 Q CB 1.671 30.367 28.738 -0.069 0.000 1.275 242 Q HN -0.098 nan 8.270 nan 0.000 0.445 243 P HA -0.210 nan 4.420 nan 0.000 0.216 243 P C 1.354 178.091 177.300 -0.938 0.000 1.154 243 P CA 1.003 63.778 63.100 -0.542 0.000 0.865 243 P CB 0.223 31.690 31.700 -0.387 0.000 0.789 244 I N -0.305 119.974 120.570 -0.486 0.000 2.361 244 I HA -0.259 3.914 4.170 0.004 0.000 0.251 244 I C 1.665 177.656 176.117 -0.210 0.000 1.133 244 I CA 1.938 63.072 61.300 -0.277 0.000 1.413 244 I CB -0.657 37.316 38.000 -0.044 0.000 1.073 244 I HN 0.085 nan 8.210 nan 0.000 0.424 245 Q N 0.309 119.992 119.800 -0.194 0.000 2.123 245 Q HA -0.122 4.221 4.340 0.004 0.000 0.199 245 Q C 2.262 178.185 176.000 -0.130 0.000 0.966 245 Q CA 1.434 57.164 55.803 -0.122 0.000 0.845 245 Q CB 0.076 28.759 28.738 -0.092 0.000 0.907 245 Q HN 0.529 nan 8.270 nan 0.000 0.439 246 I N -0.098 120.352 120.570 -0.201 0.000 2.179 246 I HA -0.285 3.888 4.170 0.004 0.000 0.242 246 I C 1.808 177.883 176.117 -0.070 0.000 1.088 246 I CA 1.109 62.334 61.300 -0.125 0.000 1.357 246 I CB -0.411 37.513 38.000 -0.127 0.000 1.051 246 I HN 0.181 nan 8.210 nan 0.000 0.409 247 Y N 0.986 121.245 120.300 -0.069 0.000 2.151 247 Y HA -0.242 4.311 4.550 0.005 0.000 0.284 247 Y C 2.652 178.464 175.900 -0.146 0.000 1.166 247 Y CA 0.823 58.854 58.100 -0.116 0.000 1.163 247 Y CB -1.096 37.313 38.460 -0.085 0.000 0.974 247 Y HN 0.166 nan 8.280 nan 0.000 0.511 248 E N 0.728 120.947 120.200 0.033 0.000 2.077 248 E HA -0.168 4.184 4.350 0.004 0.000 0.193 248 E C 2.046 178.598 176.600 -0.081 0.000 0.989 248 E CA 1.138 57.522 56.400 -0.026 0.000 0.800 248 E CB -0.165 29.519 29.700 -0.028 0.000 0.746 248 E HN 0.480 nan 8.360 nan 0.000 0.452 249 K N 0.003 120.343 120.400 -0.099 0.000 2.097 249 K HA -0.062 4.260 4.320 0.004 0.000 0.206 249 K C 2.334 178.695 176.600 -0.399 0.000 1.049 249 K CA 0.986 57.198 56.287 -0.126 0.000 0.933 249 K CB -0.137 32.360 32.500 -0.004 0.000 0.717 249 K HN 0.130 nan 8.250 nan 0.000 0.442 250 I N 0.923 121.152 120.570 -0.567 0.000 2.202 250 I HA -0.250 3.922 4.170 0.004 0.000 0.242 250 I C 2.339 178.199 176.117 -0.428 0.000 1.091 250 I CA 1.069 61.874 61.300 -0.825 0.000 1.368 250 I CB -0.368 37.325 38.000 -0.511 0.000 1.058 250 I HN 0.015 nan 8.210 nan 0.000 0.410 251 V N -2.717 117.038 119.914 -0.265 0.000 2.548 251 V HA -0.184 3.939 4.120 0.004 0.000 0.249 251 V C 2.434 178.457 176.094 -0.119 0.000 1.055 251 V CA 1.938 64.126 62.300 -0.187 0.000 1.065 251 V CB -0.710 31.030 31.823 -0.137 0.000 0.681 251 V HN 0.399 nan 8.190 nan 0.000 0.462 252 S N 0.996 116.632 115.700 -0.106 0.000 2.368 252 S HA 0.077 4.549 4.470 0.004 0.000 0.225 252 S C 1.878 176.472 174.600 -0.010 0.000 1.030 252 S CA 2.094 60.264 58.200 -0.050 0.000 0.999 252 S CB -0.919 62.257 63.200 -0.041 0.000 0.844 252 S HN 1.914 nan 8.310 nan 0.000 0.459 253 G N 0.891 109.684 108.800 -0.011 0.000 2.143 253 G HA2 -0.197 3.766 3.960 0.004 0.000 0.248 253 G HA3 -0.197 3.766 3.960 0.004 0.000 0.248 253 G C -0.067 174.948 174.900 0.192 0.000 0.991 253 G CA 0.407 45.587 45.100 0.133 0.000 0.689 253 G HN 0.484 nan 8.290 nan 0.000 0.522 254 K N 1.213 121.696 120.400 0.138 0.000 2.278 254 K HA 0.388 4.711 4.320 0.004 0.000 0.237 254 K C 0.742 177.342 176.600 -0.000 0.000 1.229 254 K CA -0.220 56.102 56.287 0.059 0.000 1.155 254 K CB 0.486 32.997 32.500 0.018 0.000 1.590 254 K HN 0.274 nan 8.250 nan 0.000 0.290 255 V N 2.570 122.440 119.914 -0.072 0.000 2.637 255 V HA 0.154 4.277 4.120 0.004 0.000 0.296 255 V C 0.835 176.603 176.094 -0.543 0.000 1.046 255 V CA -0.241 61.832 62.300 -0.378 0.000 1.066 255 V CB 0.468 31.977 31.823 -0.523 0.000 0.968 255 V HN 0.452 nan 8.190 nan 0.000 0.483 256 R N 3.158 123.331 120.500 -0.546 0.000 2.711 256 R HA 0.666 5.008 4.340 0.004 0.000 0.284 256 R C -1.475 174.503 176.300 -0.537 0.000 0.968 256 R CA -0.528 55.289 56.100 -0.472 0.000 0.924 256 R CB 1.890 32.060 30.300 -0.217 0.000 1.162 256 R HN 0.519 nan 8.270 nan 0.000 0.465 257 F N 1.272 121.148 119.950 -0.124 0.000 2.492 257 F HA 0.433 4.962 4.527 0.004 0.000 0.327 257 F C -1.663 173.822 175.800 -0.524 0.000 1.079 257 F CA -2.752 55.006 58.000 -0.404 0.000 0.967 257 F CB 0.678 39.469 39.000 -0.347 0.000 1.169 257 F HN 0.261 nan 8.300 nan 0.000 0.472 258 P HA 0.046 nan 4.420 nan 0.000 0.267 258 P C 0.583 177.635 177.300 -0.413 0.000 1.200 258 P CA 0.066 62.818 63.100 -0.580 0.000 0.772 258 P CB 0.597 31.697 31.700 -0.999 0.000 0.855 259 S N 1.041 116.650 115.700 -0.151 0.000 2.447 259 S HA -0.214 4.259 4.470 0.004 0.000 0.233 259 S C 1.489 176.093 174.600 0.006 0.000 1.006 259 S CA 1.287 59.461 58.200 -0.043 0.000 0.957 259 S CB -1.271 61.940 63.200 0.019 0.000 0.773 259 S HN 0.725 nan 8.310 nan 0.000 0.507 260 H N -1.048 118.040 119.070 0.031 0.000 2.548 260 H HA 0.362 4.921 4.556 0.004 0.000 0.268 260 H C -0.029 175.407 175.328 0.181 0.000 0.975 260 H CA -0.409 55.690 56.048 0.085 0.000 1.195 260 H CB -0.559 29.248 29.762 0.075 0.000 1.397 260 H HN 0.258 nan 8.280 nan 0.000 0.572 261 F N 3.194 122.893 119.950 -0.417 0.000 2.578 261 F HA 0.072 4.601 4.527 0.005 0.000 0.376 261 F C 1.063 176.751 175.800 -0.187 0.000 1.085 261 F CA -0.632 57.169 58.000 -0.331 0.000 1.260 261 F CB 0.249 38.978 39.000 -0.452 0.000 1.095 261 F HN 0.319 nan 8.300 nan 0.000 0.573 262 S N 1.609 117.301 115.700 -0.013 0.000 2.584 262 S HA 0.071 4.543 4.470 0.004 0.000 0.270 262 S C 1.217 175.777 174.600 -0.066 0.000 1.346 262 S CA -0.273 57.923 58.200 -0.007 0.000 1.018 262 S CB 0.885 64.112 63.200 0.046 0.000 0.899 262 S HN 0.558 nan 8.310 nan 0.000 0.542 263 S N 1.335 117.015 115.700 -0.033 0.000 2.370 263 S HA -0.125 4.347 4.470 0.004 0.000 0.226 263 S C 1.327 175.893 174.600 -0.056 0.000 1.033 263 S CA 1.486 59.655 58.200 -0.052 0.000 1.011 263 S CB -0.630 62.561 63.200 -0.015 0.000 0.852 263 S HN 0.804 nan 8.310 nan 0.000 0.457 264 D N 1.172 121.583 120.400 0.017 0.000 2.117 264 D HA -0.038 4.604 4.640 0.004 0.000 0.198 264 D C 1.910 178.193 176.300 -0.029 0.000 0.982 264 D CA 0.521 54.593 54.000 0.122 0.000 0.828 264 D CB -0.471 40.483 40.800 0.256 0.000 0.967 264 D HN 0.222 nan 8.370 nan 0.000 0.464 265 L N 1.441 122.482 121.223 -0.304 0.000 2.017 265 L HA -0.145 4.197 4.340 0.004 0.000 0.208 265 L C 1.865 178.298 176.870 -0.729 0.000 1.073 265 L CA 1.801 56.091 54.840 -0.918 0.000 0.745 265 L CB -0.386 41.030 42.059 -1.072 0.000 0.894 265 L HN -0.141 nan 8.230 nan 0.000 0.432 266 K N -0.595 119.445 120.400 -0.599 0.000 2.103 266 K HA -0.235 4.087 4.320 0.004 0.000 0.207 266 K C 1.873 178.154 176.600 -0.532 0.000 1.048 266 K CA 1.785 57.560 56.287 -0.852 0.000 0.930 266 K CB -0.329 31.705 32.500 -0.777 0.000 0.716 266 K HN 0.485 nan 8.250 nan 0.000 0.444 267 D N 0.734 120.968 120.400 -0.278 0.000 2.097 267 D HA -0.163 4.480 4.640 0.004 0.000 0.197 267 D C 1.870 178.042 176.300 -0.213 0.000 0.984 267 D CA 0.582 54.511 54.000 -0.120 0.000 0.826 267 D CB 0.074 40.920 40.800 0.077 0.000 0.973 267 D HN -0.002 nan 8.370 nan 0.000 0.460 268 L N 0.373 121.349 121.223 -0.412 0.000 2.012 268 L HA -0.108 4.235 4.340 0.004 0.000 0.210 268 L C 2.043 178.654 176.870 -0.432 0.000 1.073 268 L CA 1.639 56.055 54.840 -0.708 0.000 0.748 268 L CB -0.639 40.890 42.059 -0.882 0.000 0.891 268 L HN 0.215 nan 8.230 nan 0.000 0.431 269 L N -0.884 120.110 121.223 -0.382 0.000 2.083 269 L HA -0.188 4.155 4.340 0.004 0.000 0.209 269 L C 2.750 179.587 176.870 -0.056 0.000 1.083 269 L CA 1.187 55.921 54.840 -0.176 0.000 0.752 269 L CB -0.574 41.466 42.059 -0.031 0.000 0.899 269 L HN 0.263 nan 8.230 nan 0.000 0.433 270 R N 0.169 120.644 120.500 -0.043 0.000 2.120 270 R HA -0.143 4.200 4.340 0.004 0.000 0.234 270 R C 1.777 178.016 176.300 -0.102 0.000 1.123 270 R CA 1.631 57.740 56.100 0.014 0.000 0.975 270 R CB -0.370 29.949 30.300 0.032 0.000 0.866 270 R HN 0.490 nan 8.270 nan 0.000 0.446 271 N N -0.167 118.370 118.700 -0.273 0.000 2.416 271 N HA 0.019 4.762 4.740 0.004 0.000 0.177 271 N C 1.458 176.836 175.510 -0.219 0.000 1.036 271 N CA 0.387 53.166 53.050 -0.452 0.000 0.901 271 N CB 0.258 37.981 38.487 -1.273 0.000 0.976 271 N HN 0.098 nan 8.380 nan 0.000 0.444 272 L N 0.005 121.148 121.223 -0.134 0.000 2.145 272 L HA 0.114 4.457 4.340 0.004 0.000 0.201 272 L C 0.609 177.445 176.870 -0.056 0.000 1.075 272 L CA 0.530 55.376 54.840 0.009 0.000 0.773 272 L CB -0.051 42.020 42.059 0.020 0.000 0.936 272 L HN 0.121 nan 8.230 nan 0.000 0.451 273 L N 1.385 122.460 121.223 -0.246 0.000 2.821 273 L HA 0.083 4.426 4.340 0.004 0.000 0.239 273 L C -0.005 176.841 176.870 -0.039 0.000 1.391 273 L CA -0.217 54.273 54.840 -0.583 0.000 1.231 273 L CB -0.514 41.213 42.059 -0.553 0.000 1.598 273 L HN 0.184 nan 8.230 nan 0.000 0.428 274 Q N -0.151 119.790 119.800 0.236 0.000 2.347 274 Q HA 0.204 4.547 4.340 0.004 0.000 0.262 274 Q C 0.494 176.752 176.000 0.431 0.000 0.980 274 Q CA -0.223 55.749 55.803 0.282 0.000 0.867 274 Q CB 1.874 30.715 28.738 0.171 0.000 1.242 274 Q HN 0.170 nan 8.270 nan 0.000 0.453 275 V N 2.497 122.615 119.914 0.341 0.000 2.490 275 V HA -0.103 4.020 4.120 0.004 0.000 0.250 275 V C 0.659 176.812 176.094 0.098 0.000 1.061 275 V CA 1.661 64.067 62.300 0.177 0.000 1.064 275 V CB -0.388 31.487 31.823 0.086 0.000 0.670 275 V HN 0.783 nan 8.190 nan 0.000 0.461 276 D N -0.049 120.419 120.400 0.113 0.000 2.325 276 D HA 0.157 4.799 4.640 0.004 0.000 0.251 276 D C 0.942 177.302 176.300 0.100 0.000 1.196 276 D CA 0.080 54.129 54.000 0.083 0.000 0.866 276 D CB 1.368 42.213 40.800 0.076 0.000 1.101 276 D HN 0.122 nan 8.370 nan 0.000 0.476 277 L N 2.764 124.033 121.223 0.076 0.000 2.201 277 L HA -0.119 4.224 4.340 0.004 0.000 0.212 277 L C 2.337 179.258 176.870 0.084 0.000 1.105 277 L CA 1.278 56.169 54.840 0.085 0.000 0.775 277 L CB -0.357 41.734 42.059 0.054 0.000 0.913 277 L HN 0.531 nan 8.230 nan 0.000 0.440 278 T N -3.921 110.675 114.554 0.070 0.000 3.118 278 T HA -0.065 4.288 4.350 0.004 0.000 0.260 278 T C 1.462 176.215 174.700 0.088 0.000 1.139 278 T CA 0.634 62.773 62.100 0.065 0.000 1.085 278 T CB -0.001 68.897 68.868 0.049 0.000 0.934 278 T HN 0.321 nan 8.240 nan 0.000 0.518 279 K N -0.247 120.221 120.400 0.113 0.000 2.450 279 K HA 0.258 4.580 4.320 0.004 0.000 0.206 279 K C 0.804 177.528 176.600 0.206 0.000 1.148 279 K CA -0.442 55.932 56.287 0.145 0.000 1.014 279 K CB 0.821 33.391 32.500 0.117 0.000 0.966 279 K HN 0.168 nan 8.250 nan 0.000 0.566 280 R N 1.511 122.134 120.500 0.204 0.000 2.347 280 R HA 0.105 4.448 4.340 0.004 0.000 0.304 280 R C -0.722 175.768 176.300 0.317 0.000 1.072 280 R CA -0.395 55.856 56.100 0.252 0.000 0.980 280 R CB 0.270 30.730 30.300 0.268 0.000 0.986 280 R HN -0.230 nan 8.270 nan 0.000 0.448 281 F N 2.766 122.734 119.950 0.030 0.000 2.563 281 F HA 0.158 4.688 4.527 0.005 0.000 0.363 281 F C 1.745 177.408 175.800 -0.228 0.000 1.123 281 F CA 1.260 59.216 58.000 -0.073 0.000 1.307 281 F CB 0.991 39.955 39.000 -0.060 0.000 1.115 281 F HN 0.893 nan 8.300 nan 0.000 0.592 282 G N 2.716 111.298 108.800 -0.363 0.000 2.241 282 G HA2 -0.362 3.601 3.960 0.004 0.000 0.244 282 G HA3 -0.362 3.601 3.960 0.004 0.000 0.244 282 G C 0.854 175.610 174.900 -0.240 0.000 0.998 282 G CA 0.408 44.979 45.100 -0.881 0.000 0.621 282 G HN 0.652 nan 8.290 nan 0.000 0.519 283 N N 0.065 118.754 118.700 -0.019 0.000 2.235 283 N HA 0.429 5.171 4.740 0.004 0.000 0.231 283 N C 0.684 176.209 175.510 0.025 0.000 1.177 283 N CA -0.105 52.988 53.050 0.072 0.000 0.874 283 N CB 0.067 38.639 38.487 0.142 0.000 1.097 283 N HN 0.508 nan 8.380 nan 0.000 0.518 284 L N -0.354 120.848 121.223 -0.034 0.000 2.376 284 L HA 0.311 4.654 4.340 0.004 0.000 0.267 284 L C 1.818 178.651 176.870 -0.061 0.000 1.035 284 L CA -0.827 53.989 54.840 -0.042 0.000 0.800 284 L CB 0.729 42.743 42.059 -0.075 0.000 1.290 284 L HN -0.057 nan 8.230 nan 0.000 0.462 285 K N -1.301 119.067 120.400 -0.052 0.000 2.103 285 K HA -0.188 4.135 4.320 0.004 0.000 0.207 285 K C 1.269 177.824 176.600 -0.075 0.000 1.048 285 K CA 1.740 57.997 56.287 -0.051 0.000 0.930 285 K CB -0.955 31.521 32.500 -0.039 0.000 0.716 285 K HN 0.707 nan 8.250 nan 0.000 0.444 286 N N 1.107 119.740 118.700 -0.111 0.000 2.515 286 N HA 0.107 4.850 4.740 0.004 0.000 0.185 286 N C 1.114 176.522 175.510 -0.169 0.000 1.109 286 N CA 0.894 53.861 53.050 -0.139 0.000 0.903 286 N CB -0.110 38.273 38.487 -0.173 0.000 0.969 286 N HN 0.663 nan 8.380 nan 0.000 0.450 287 G N 0.147 108.849 108.800 -0.164 0.000 2.611 287 G HA2 -0.381 3.582 3.960 0.004 0.000 0.301 287 G HA3 -0.381 3.582 3.960 0.004 0.000 0.301 287 G C 0.989 175.722 174.900 -0.278 0.000 1.233 287 G CA 0.413 45.417 45.100 -0.160 0.000 0.993 287 G HN 0.373 nan 8.290 nan 0.000 0.553 288 V N 1.650 121.424 119.914 -0.233 0.000 2.720 288 V HA -0.120 4.003 4.120 0.004 0.000 0.256 288 V C 2.423 178.294 176.094 -0.373 0.000 1.082 288 V CA 2.989 65.083 62.300 -0.343 0.000 1.101 288 V CB -0.769 30.951 31.823 -0.171 0.000 0.693 288 V HN 0.621 nan 8.190 nan 0.000 0.479 289 N N -0.344 118.176 118.700 -0.300 0.000 2.381 289 N HA -0.145 4.598 4.740 0.004 0.000 0.182 289 N C 1.246 176.594 175.510 -0.270 0.000 1.025 289 N CA 1.051 53.933 53.050 -0.279 0.000 0.888 289 N CB -0.054 38.311 38.487 -0.204 0.000 0.965 289 N HN 0.526 nan 8.380 nan 0.000 0.438 290 D N 0.930 121.106 120.400 -0.374 0.000 2.178 290 D HA -0.100 4.543 4.640 0.004 0.000 0.201 290 D C 1.830 177.966 176.300 -0.273 0.000 0.980 290 D CA 0.842 54.509 54.000 -0.555 0.000 0.842 290 D CB 0.094 40.221 40.800 -1.122 0.000 0.948 290 D HN 0.393 nan 8.370 nan 0.000 0.472 291 I N 0.495 120.951 120.570 -0.189 0.000 2.339 291 I HA -0.130 4.042 4.170 0.004 0.000 0.245 291 I C 2.312 178.494 176.117 0.109 0.000 1.096 291 I CA 0.550 61.897 61.300 0.079 0.000 1.408 291 I CB -0.026 37.913 38.000 -0.102 0.000 1.092 291 I HN -0.183 nan 8.210 nan 0.000 0.423 292 K N 0.843 121.090 120.400 -0.256 0.000 2.103 292 K HA -0.128 4.195 4.320 0.004 0.000 0.207 292 K C 1.229 177.900 176.600 0.119 0.000 1.048 292 K CA 1.216 57.243 56.287 -0.433 0.000 0.930 292 K CB -0.158 31.724 32.500 -1.030 0.000 0.716 292 K HN 0.270 nan 8.250 nan 0.000 0.444 293 N N 0.190 118.943 118.700 0.088 0.000 2.322 293 N HA -0.067 4.675 4.740 0.004 0.000 0.194 293 N C 0.013 175.672 175.510 0.249 0.000 1.126 293 N CA 0.178 53.324 53.050 0.160 0.000 0.845 293 N CB -0.008 38.502 38.487 0.039 0.000 0.976 293 N HN 0.240 nan 8.380 nan 0.000 0.475 294 H N 1.252 120.507 119.070 0.308 0.000 2.897 294 H HA -0.009 4.549 4.556 0.004 0.000 0.347 294 H C 0.931 176.460 175.328 0.335 0.000 1.068 294 H CA 0.664 56.928 56.048 0.360 0.000 1.426 294 H CB 1.192 31.243 29.762 0.481 0.000 1.410 294 H HN -0.168 nan 8.280 nan 0.000 0.597 295 K N 3.535 123.841 120.400 -0.156 0.000 2.218 295 K HA -0.209 4.114 4.320 0.004 0.000 0.205 295 K C 1.726 178.466 176.600 0.232 0.000 1.046 295 K CA 1.353 57.654 56.287 0.024 0.000 0.933 295 K CB -0.647 31.792 32.500 -0.100 0.000 0.728 295 K HN 0.771 nan 8.250 nan 0.000 0.454 296 W N -0.170 121.314 121.300 0.307 0.000 2.421 296 W HA 0.024 4.686 4.660 0.004 0.000 0.270 296 W C 0.867 177.310 176.519 -0.127 0.000 1.233 296 W CA 0.749 58.105 57.345 0.018 0.000 1.226 296 W CB -0.099 29.269 29.460 -0.154 0.000 1.121 296 W HN 0.194 nan 8.180 nan 0.000 0.579 297 F N -0.035 120.050 119.950 0.225 0.000 2.639 297 F HA 0.315 4.846 4.527 0.005 0.000 0.300 297 F C 2.022 177.839 175.800 0.028 0.000 1.109 297 F CA 0.326 58.362 58.000 0.061 0.000 1.335 297 F CB -0.926 38.306 39.000 0.387 0.000 1.014 297 F HN -0.072 nan 8.300 nan 0.000 0.537 298 A N -0.021 122.887 122.820 0.145 0.000 1.978 298 A HA -0.232 4.091 4.320 0.004 0.000 0.220 298 A C 2.291 179.881 177.584 0.010 0.000 1.170 298 A CA 2.338 54.427 52.037 0.087 0.000 0.636 298 A CB -1.172 17.853 19.000 0.042 0.000 0.810 298 A HN 0.377 nan 8.150 nan 0.000 0.448 299 T N -3.332 111.179 114.554 -0.072 0.000 3.148 299 T HA 0.116 4.469 4.350 0.004 0.000 0.253 299 T C 0.507 175.119 174.700 -0.146 0.000 1.134 299 T CA 0.774 62.807 62.100 -0.110 0.000 1.051 299 T CB -0.556 68.218 68.868 -0.156 0.000 0.959 299 T HN 0.203 nan 8.240 nan 0.000 0.525 300 T N 3.431 117.880 114.554 -0.176 0.000 2.749 300 T HA 0.257 4.610 4.350 0.004 0.000 0.295 300 T C -0.575 173.872 174.700 -0.423 0.000 0.936 300 T CA -0.553 61.308 62.100 -0.399 0.000 1.060 300 T CB 1.063 69.515 68.868 -0.693 0.000 0.904 300 T HN 0.209 nan 8.240 nan 0.000 0.500 301 D N 2.375 122.595 120.400 -0.300 0.000 2.411 301 D HA 0.123 4.766 4.640 0.004 0.000 0.225 301 D C 0.243 176.455 176.300 -0.145 0.000 1.156 301 D CA -0.751 53.165 54.000 -0.139 0.000 0.874 301 D CB 0.433 41.207 40.800 -0.043 0.000 1.034 301 D HN 0.587 nan 8.370 nan 0.000 0.502 302 W N 3.208 124.539 121.300 0.053 0.000 2.374 302 W HA -0.046 4.618 4.660 0.006 0.000 0.288 302 W C 2.126 178.721 176.519 0.126 0.000 1.218 302 W CA 0.085 57.470 57.345 0.067 0.000 1.245 302 W CB -0.200 29.277 29.460 0.028 0.000 1.126 302 W HN 0.450 nan 8.180 nan 0.000 0.545 303 I N -0.042 120.707 120.570 0.299 0.000 2.286 303 I HA -0.247 3.926 4.170 0.004 0.000 0.245 303 I C 2.593 178.834 176.117 0.206 0.000 1.104 303 I CA 1.276 62.733 61.300 0.260 0.000 1.397 303 I CB -0.877 37.236 38.000 0.187 0.000 1.072 303 I HN -0.050 nan 8.210 nan 0.000 0.417 304 A N 1.114 124.011 122.820 0.129 0.000 1.933 304 A HA -0.165 4.158 4.320 0.004 0.000 0.218 304 A C 2.283 179.942 177.584 0.126 0.000 1.175 304 A CA 1.308 53.398 52.037 0.087 0.000 0.628 304 A CB -0.585 18.444 19.000 0.049 0.000 0.814 304 A HN 0.299 nan 8.150 nan 0.000 0.444 305 I N -1.480 119.180 120.570 0.150 0.000 2.179 305 I HA -0.229 3.944 4.170 0.004 0.000 0.242 305 I C 2.452 178.793 176.117 0.374 0.000 1.088 305 I CA 1.745 63.183 61.300 0.230 0.000 1.357 305 I CB -1.340 36.700 38.000 0.065 0.000 1.051 305 I HN 0.588 nan 8.210 nan 0.000 0.409 306 Y N 2.399 122.833 120.300 0.223 0.000 2.224 306 Y HA -0.211 4.343 4.550 0.005 0.000 0.289 306 Y C 2.387 178.216 175.900 -0.118 0.000 1.146 306 Y CA 1.542 59.703 58.100 0.101 0.000 1.182 306 Y CB -0.274 38.227 38.460 0.069 0.000 0.983 306 Y HN 0.220 nan 8.280 nan 0.000 0.524 307 Q N 0.869 120.533 119.800 -0.226 0.000 2.444 307 Q HA 0.049 4.392 4.340 0.004 0.000 0.206 307 Q C 0.116 175.937 176.000 -0.300 0.000 0.948 307 Q CA 0.543 56.134 55.803 -0.353 0.000 0.946 307 Q CB -0.084 28.559 28.738 -0.157 0.000 1.027 307 Q HN 0.565 nan 8.270 nan 0.000 0.513 308 R N -0.043 120.312 120.500 -0.241 0.000 3.516 308 R HA -0.209 4.134 4.340 0.004 0.000 0.271 308 R C 0.588 176.798 176.300 -0.149 0.000 1.098 308 R CA 0.789 56.641 56.100 -0.414 0.000 0.732 308 R CB -1.585 28.210 30.300 -0.841 0.000 1.152 308 R HN 0.149 nan 8.270 nan 0.000 0.455 309 K N 0.068 120.470 120.400 0.003 0.000 2.393 309 K HA 0.128 4.450 4.320 0.004 0.000 0.193 309 K C 0.281 176.932 176.600 0.085 0.000 1.026 309 K CA 0.231 56.530 56.287 0.021 0.000 1.064 309 K CB 0.838 33.334 32.500 -0.006 0.000 0.833 309 K HN -0.023 nan 8.250 nan 0.000 0.521 310 V N 2.316 122.354 119.914 0.207 0.000 2.498 310 V HA 0.056 4.179 4.120 0.004 0.000 0.279 310 V C 0.235 176.406 176.094 0.129 0.000 1.048 310 V CA -0.689 61.708 62.300 0.160 0.000 0.967 310 V CB 1.237 33.190 31.823 0.216 0.000 0.988 310 V HN 0.195 nan 8.190 nan 0.000 0.473 311 E N 3.411 123.578 120.200 -0.054 0.000 2.366 311 E HA 0.371 4.724 4.350 0.004 0.000 0.266 311 E C 0.261 176.600 176.600 -0.435 0.000 1.015 311 E CA -0.377 55.931 56.400 -0.152 0.000 0.906 311 E CB 0.815 30.416 29.700 -0.165 0.000 0.979 311 E HN 0.872 nan 8.360 nan 0.000 0.443 312 A N 5.997 128.518 122.820 -0.499 0.000 2.445 312 A HA 0.182 4.505 4.320 0.004 0.000 0.242 312 A C -1.438 175.651 177.584 -0.825 0.000 1.075 312 A CA -1.044 50.374 52.037 -1.032 0.000 0.777 312 A CB 0.167 18.827 19.000 -0.567 0.000 1.013 312 A HN 0.711 nan 8.150 nan 0.000 0.493 313 P HA 0.015 nan 4.420 nan 0.000 0.229 313 P C -0.209 176.815 177.300 -0.459 0.000 1.160 313 P CA 1.038 63.693 63.100 -0.741 0.000 0.777 313 P CB 0.081 31.155 31.700 -1.043 0.000 0.814 314 F N 0.329 119.912 119.950 -0.610 0.000 2.607 314 F HA 0.506 5.036 4.527 0.004 0.000 0.322 314 F C -1.367 174.291 175.800 -0.237 0.000 1.176 314 F CA -1.139 56.650 58.000 -0.352 0.000 0.977 314 F CB 1.216 40.046 39.000 -0.284 0.000 1.242 314 F HN -0.383 nan 8.300 nan 0.000 0.465 315 I N 8.090 128.258 120.570 -0.671 0.000 2.406 315 I HA 0.407 4.580 4.170 0.004 0.000 0.290 315 I C -2.093 173.597 176.117 -0.712 0.000 0.999 315 I CA -2.007 59.001 61.300 -0.487 0.000 1.124 315 I CB 1.952 39.782 38.000 -0.284 0.000 1.289 315 I HN 0.416 nan 8.210 nan 0.000 0.441 316 P HA 0.136 nan 4.420 nan 0.000 0.271 316 P C -1.102 176.112 177.300 -0.144 0.000 1.216 316 P CA -0.477 62.418 63.100 -0.342 0.000 0.776 316 P CB 0.590 32.273 31.700 -0.029 0.000 0.881 317 K N 2.458 122.805 120.400 -0.088 0.000 2.368 317 K HA 0.237 4.560 4.320 0.004 0.000 0.282 317 K C -0.341 176.351 176.600 0.152 0.000 1.035 317 K CA 0.143 56.441 56.287 0.020 0.000 0.973 317 K CB 0.173 32.676 32.500 0.004 0.000 0.957 317 K HN 0.523 nan 8.250 nan 0.000 0.474 318 F N 2.504 122.448 119.950 -0.010 0.000 2.745 318 F HA 0.256 4.785 4.527 0.005 0.000 0.343 318 F C -0.838 174.976 175.800 0.023 0.000 1.196 318 F CA -0.875 57.138 58.000 0.023 0.000 1.021 318 F CB 1.072 40.080 39.000 0.013 0.000 1.297 318 F HN 0.277 nan 8.300 nan 0.000 0.486 319 K N 5.624 125.766 120.400 -0.429 0.000 2.535 319 K HA 0.578 4.900 4.320 0.004 0.000 0.242 319 K C 0.381 176.605 176.600 -0.626 0.000 1.210 319 K CA 0.200 56.239 56.287 -0.414 0.000 1.178 319 K CB 0.445 32.839 32.500 -0.177 0.000 1.778 319 K HN 1.008 nan 8.250 nan 0.000 0.372 320 G N 2.401 110.508 108.800 -1.154 0.000 2.781 320 G HA2 -0.180 3.782 3.960 0.004 0.000 0.683 320 G HA3 -0.180 3.782 3.960 0.004 0.000 0.683 320 G C -2.736 171.797 174.900 -0.611 0.000 1.390 320 G CA -1.319 43.326 45.100 -0.758 0.000 0.850 320 G HN 0.249 nan 8.290 nan 0.000 0.557 321 P HA 0.347 nan 4.420 nan 0.000 0.268 321 P C 1.150 178.258 177.300 -0.320 0.000 1.205 321 P CA 1.763 64.829 63.100 -0.057 0.000 0.771 321 P CB 0.682 32.387 31.700 0.009 0.000 0.858 322 G N 1.789 110.296 108.800 -0.488 0.000 2.184 322 G HA2 -0.260 3.703 3.960 0.004 0.000 0.264 322 G HA3 -0.260 3.703 3.960 0.004 0.000 0.264 322 G C 0.053 174.906 174.900 -0.079 0.000 0.975 322 G CA 0.422 45.248 45.100 -0.455 0.000 0.642 322 G HN 0.707 nan 8.290 nan 0.000 0.536 323 D N 0.312 120.715 120.400 0.006 0.000 2.345 323 D HA 0.533 5.176 4.640 0.004 0.000 0.247 323 D C 1.442 177.897 176.300 0.258 0.000 1.108 323 D CA 0.818 54.856 54.000 0.063 0.000 0.894 323 D CB 0.710 41.477 40.800 -0.055 0.000 1.203 323 D HN 0.316 nan 8.370 nan 0.000 0.430 324 T N -0.849 113.856 114.554 0.253 0.000 3.339 324 T HA 0.105 4.458 4.350 0.004 0.000 0.292 324 T C 1.338 176.287 174.700 0.415 0.000 1.012 324 T CA 0.085 62.434 62.100 0.414 0.000 0.937 324 T CB -0.383 68.630 68.868 0.243 0.000 1.164 324 T HN 0.271 nan 8.240 nan 0.000 0.509 325 S N 1.851 117.724 115.700 0.289 0.000 2.442 325 S HA -0.098 4.375 4.470 0.004 0.000 0.236 325 S C 1.536 176.272 174.600 0.226 0.000 1.007 325 S CA 0.475 58.805 58.200 0.217 0.000 0.965 325 S CB -0.587 62.701 63.200 0.147 0.000 0.773 325 S HN 0.494 nan 8.310 nan 0.000 0.504 326 N N 0.601 119.457 118.700 0.260 0.000 2.383 326 N HA 0.270 5.013 4.740 0.004 0.000 0.192 326 N C -0.910 174.508 175.510 -0.154 0.000 1.141 326 N CA 0.288 53.391 53.050 0.089 0.000 0.851 326 N CB -0.051 38.473 38.487 0.062 0.000 0.976 326 N HN 0.435 nan 8.380 nan 0.000 0.465 327 F N 0.434 120.493 119.950 0.182 0.000 2.522 327 F HA 0.298 4.827 4.527 0.004 0.000 0.324 327 F C 0.733 176.626 175.800 0.155 0.000 1.077 327 F CA -1.166 56.948 58.000 0.190 0.000 0.944 327 F CB 1.246 40.392 39.000 0.243 0.000 1.175 327 F HN -0.249 nan 8.300 nan 0.000 0.468 328 D N 1.032 121.626 120.400 0.323 0.000 2.360 328 D HA 0.091 4.734 4.640 0.004 0.000 0.242 328 D C -0.674 175.688 176.300 0.104 0.000 1.184 328 D CA 0.106 54.180 54.000 0.123 0.000 0.930 328 D CB 0.692 41.463 40.800 -0.048 0.000 1.161 328 D HN 0.370 nan 8.370 nan 0.000 0.447 329 D N 0.367 120.743 120.400 -0.039 0.000 2.210 329 D HA 0.247 4.890 4.640 0.004 0.000 0.249 329 D C -0.435 175.737 176.300 -0.213 0.000 1.078 329 D CA 0.105 54.100 54.000 -0.008 0.000 0.875 329 D CB 0.692 41.502 40.800 0.017 0.000 1.175 329 D HN 0.232 nan 8.370 nan 0.000 0.440 330 Y N -0.338 120.004 120.300 0.070 0.000 2.499 330 Y HA 0.387 4.940 4.550 0.005 0.000 0.347 330 Y C 1.014 176.940 175.900 0.042 0.000 0.987 330 Y CA -0.981 57.151 58.100 0.054 0.000 1.044 330 Y CB 0.947 39.438 38.460 0.051 0.000 1.245 330 Y HN 0.353 nan 8.280 nan 0.000 0.461 331 E N 2.044 122.356 120.200 0.187 0.000 2.415 331 E HA 0.181 4.534 4.350 0.004 0.000 0.263 331 E C -0.523 176.147 176.600 0.116 0.000 0.995 331 E CA -0.448 56.023 56.400 0.119 0.000 0.915 331 E CB 0.173 29.928 29.700 0.092 0.000 0.951 331 E HN 0.476 nan 8.360 nan 0.000 0.449 332 E N 0.734 120.985 120.200 0.085 0.000 2.277 332 E HA 0.577 4.929 4.350 0.004 0.000 0.274 332 E C 0.024 176.655 176.600 0.051 0.000 1.022 332 E CA 0.045 56.485 56.400 0.067 0.000 0.853 332 E CB 1.496 31.232 29.700 0.060 0.000 1.086 332 E HN 0.801 nan 8.360 nan 0.000 0.397 333 E N 0.234 120.460 120.200 0.042 0.000 2.317 333 E HA 0.519 4.872 4.350 0.004 0.000 0.270 333 E C -0.165 176.455 176.600 0.034 0.000 0.885 333 E CA -0.543 55.878 56.400 0.035 0.000 0.760 333 E CB 0.660 30.378 29.700 0.030 0.000 1.227 333 E HN 0.562 nan 8.360 nan 0.000 0.434 334 E N 1.261 121.480 120.200 0.032 0.000 2.414 334 E HA 0.437 4.790 4.350 0.004 0.000 0.263 334 E C 0.158 176.780 176.600 0.036 0.000 1.000 334 E CA -0.147 56.274 56.400 0.034 0.000 0.914 334 E CB -0.110 29.608 29.700 0.031 0.000 0.948 334 E HN 0.582 nan 8.360 nan 0.000 0.444 335 I N 1.829 122.427 120.570 0.047 0.000 2.436 335 I HA 0.441 4.614 4.170 0.004 0.000 0.289 335 I C 1.182 177.331 176.117 0.054 0.000 1.083 335 I CA -0.160 61.175 61.300 0.058 0.000 1.372 335 I CB 0.543 38.601 38.000 0.096 0.000 1.408 335 I HN 0.791 nan 8.210 nan 0.000 0.516 336 R N 6.025 126.548 120.500 0.040 0.000 2.346 336 R HA 0.753 5.096 4.340 0.004 0.000 0.311 336 R C -0.866 175.457 176.300 0.038 0.000 0.983 336 R CA -0.450 55.670 56.100 0.034 0.000 0.880 336 R CB 1.250 31.563 30.300 0.020 0.000 1.100 336 R HN 0.502 nan 8.270 nan 0.000 0.453 340 N N 3.458 122.169 118.700 0.018 0.000 2.362 340 N HA 0.294 5.037 4.740 0.004 0.000 0.298 340 N C -0.976 174.545 175.510 0.018 0.000 1.048 340 N CA -0.318 52.743 53.050 0.017 0.000 0.858 340 N CB 2.428 40.923 38.487 0.013 0.000 1.218 340 N HN 0.310 nan 8.380 nan 0.000 0.488 341 E N 1.836 122.049 120.200 0.022 0.000 2.376 341 E HA 0.011 4.364 4.350 0.004 0.000 0.266 341 E C -0.730 175.882 176.600 0.020 0.000 1.009 341 E CA -0.054 56.361 56.400 0.024 0.000 0.902 341 E CB 0.473 30.192 29.700 0.033 0.000 0.972 341 E HN 0.151 nan 8.360 nan 0.000 0.439 342 K N 3.219 123.627 120.400 0.014 0.000 2.244 342 K HA 0.242 4.565 4.320 0.004 0.000 0.260 342 K C -0.240 176.389 176.600 0.048 0.000 0.951 342 K CA -0.660 55.636 56.287 0.016 0.000 0.826 342 K CB 1.368 33.863 32.500 -0.009 0.000 1.108 342 K HN 0.752 nan 8.250 nan 0.000 0.433 343 C N 1.902 121.243 119.300 0.069 0.000 4.365 343 C HA -0.137 4.326 4.460 0.004 0.000 0.299 343 C C 1.908 177.000 174.990 0.169 0.000 1.409 343 C CA 0.650 59.744 59.018 0.127 0.000 2.007 343 C CB -2.406 25.484 27.740 0.249 0.000 1.264 343 C HN 1.075 nan 8.230 nan 0.000 0.777 344 G N 1.502 110.360 108.800 0.098 0.000 2.421 344 G HA2 -0.220 3.743 3.960 0.004 0.000 0.216 344 G HA3 -0.220 3.743 3.960 0.004 0.000 0.216 344 G C 1.507 176.454 174.900 0.079 0.000 1.171 344 G CA 1.616 46.775 45.100 0.098 0.000 0.775 344 G HN 0.937 nan 8.290 nan 0.000 0.543 345 K N 0.467 120.885 120.400 0.030 0.000 2.097 345 K HA 0.059 4.381 4.320 0.004 0.000 0.206 345 K C 2.176 178.739 176.600 -0.061 0.000 1.049 345 K CA 1.631 57.914 56.287 -0.007 0.000 0.933 345 K CB -0.714 31.773 32.500 -0.022 0.000 0.717 345 K HN 0.440 nan 8.250 nan 0.000 0.442 346 E N 0.007 120.131 120.200 -0.126 0.000 2.150 346 E HA 0.053 4.406 4.350 0.004 0.000 0.193 346 E C 0.992 177.253 176.600 -0.564 0.000 0.985 346 E CA 1.294 57.466 56.400 -0.379 0.000 0.814 346 E CB -0.224 29.154 29.700 -0.536 0.000 0.752 346 E HN 0.649 nan 8.360 nan 0.000 0.466 347 F N -0.639 119.299 119.950 -0.019 0.000 2.708 347 F HA 0.271 4.801 4.527 0.005 0.000 0.300 347 F C 1.831 177.668 175.800 0.062 0.000 1.118 347 F CA -0.253 57.753 58.000 0.009 0.000 1.307 347 F CB 0.213 39.170 39.000 -0.072 0.000 0.986 347 F HN -0.110 nan 8.300 nan 0.000 0.522 348 S N 1.243 117.017 115.700 0.123 0.000 2.372 348 S HA -0.285 4.187 4.470 0.004 0.000 0.227 348 S C 2.169 176.840 174.600 0.118 0.000 1.044 348 S CA 2.382 60.644 58.200 0.102 0.000 1.050 348 S CB -0.223 63.001 63.200 0.039 0.000 0.901 348 S HN 0.697 nan 8.310 nan 0.000 0.447 349 E N -0.942 119.319 120.200 0.101 0.000 2.427 349 E HA 0.019 4.372 4.350 0.004 0.000 0.196 349 E C 0.827 177.497 176.600 0.115 0.000 1.028 349 E CA -0.134 56.306 56.400 0.068 0.000 0.864 349 E CB -0.291 29.409 29.700 0.000 0.000 0.813 349 E HN 0.558 nan 8.360 nan 0.000 0.514 350 F N 0.000 119.997 119.950 0.078 0.000 2.286 350 F HA 0.000 4.530 4.527 0.005 0.000 0.279 350 F CA 0.000 58.053 58.000 0.088 0.000 1.383 350 F CB 0.000 39.085 39.000 0.141 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574