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 1x8h_1_A DATA FIRST_RESID 41 DATA SEQUENCE AGMSLTQVSG PVYVVEDNYY XXXXXXVQEN SMVYFGAKGV TVVGATWTPD DATA SEQUENCE TARELHKLIK XRVSRKXPVL EVINTNYHTD RAGGNAYWKS IXGAKVVSTR DATA SEQUENCE QTRDLMKSDW AEIVAFTRKG LPEYPDLPLV LPNVVHDGDF TLQEGKVRAF DATA SEQUENCE YAGPAHTPDG IFVYFXXXPD EXXXQVLYGG CILKEKXXXX LGNLSFADVK DATA SEQUENCE AYPQTLERLK AMKLPIKTVI GGHDSPLXXX XXXXXXXXXX XXXXXXXXHG DATA SEQUENCE PELIDHYEAL IKAAPQSS 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 41 A HA 0.000 nan 4.320 nan 0.000 0.244 41 A C 0.000 177.587 177.584 0.006 0.000 1.274 41 A CA 0.000 52.045 52.037 0.013 0.000 0.836 41 A CB 0.000 19.024 19.000 0.039 0.000 0.831 42 G N -0.264 108.533 108.800 -0.005 0.000 2.432 42 G HA2 0.278 4.238 3.960 -0.000 0.000 0.219 42 G HA3 0.278 4.238 3.960 -0.000 0.000 0.219 42 G C 0.588 175.578 174.900 0.149 0.000 1.135 42 G CA 1.654 46.720 45.100 -0.056 0.000 0.767 42 G HN 1.204 nan 8.290 nan 0.000 0.550 43 M N 0.628 120.338 119.600 0.184 0.000 2.371 43 M HA 0.464 4.944 4.480 -0.000 0.000 0.287 43 M C -1.423 174.960 176.300 0.138 0.000 1.149 43 M CA -0.608 54.813 55.300 0.201 0.000 0.929 43 M CB 2.290 35.038 32.600 0.245 0.000 1.683 43 M HN 0.097 nan 8.290 nan 0.000 0.470 44 S N 3.631 119.408 115.700 0.127 0.000 2.566 44 S HA 0.874 5.344 4.470 -0.000 0.000 0.298 44 S C -1.401 173.275 174.600 0.127 0.000 1.083 44 S CA -0.868 57.398 58.200 0.110 0.000 0.978 44 S CB 2.254 65.504 63.200 0.084 0.000 1.073 44 S HN 0.776 nan 8.310 nan 0.000 0.491 45 L N 1.712 123.021 121.223 0.144 0.000 2.406 45 L HA 0.717 5.057 4.340 -0.000 0.000 0.270 45 L C -1.192 175.828 176.870 0.251 0.000 0.982 45 L CA 0.277 55.240 54.840 0.205 0.000 0.843 45 L CB 1.651 43.842 42.059 0.219 0.000 1.225 45 L HN 0.967 nan 8.230 nan 0.000 0.412 46 T N 3.487 118.169 114.554 0.214 0.000 2.921 46 T HA 0.313 4.663 4.350 -0.000 0.000 0.297 46 T C -0.858 173.718 174.700 -0.208 0.000 1.013 46 T CA -0.445 61.684 62.100 0.047 0.000 0.990 46 T CB 1.828 70.694 68.868 -0.003 0.000 1.023 46 T HN 0.623 nan 8.240 nan 0.000 0.447 47 Q N 2.000 121.410 119.800 -0.651 0.000 2.300 47 Q HA 0.242 4.581 4.340 -0.000 0.000 0.280 47 Q C 0.479 176.213 176.000 -0.443 0.000 1.033 47 Q CA 0.005 55.192 55.803 -1.027 0.000 0.903 47 Q CB 0.787 28.964 28.738 -0.934 0.000 1.195 47 Q HN 0.596 nan 8.270 nan 0.000 0.386 48 V N 2.670 122.378 119.914 -0.343 0.000 2.788 48 V HA 0.189 4.308 4.120 -0.000 0.000 0.241 48 V C -0.152 175.840 176.094 -0.170 0.000 1.083 48 V CA 1.300 63.482 62.300 -0.196 0.000 1.103 48 V CB 1.169 32.911 31.823 -0.135 0.000 0.800 48 V HN 0.716 nan 8.190 nan 0.000 0.476 49 S N -1.150 114.438 115.700 -0.185 0.000 2.605 49 S HA 0.546 5.016 4.470 -0.000 0.000 0.279 49 S C 0.150 174.681 174.600 -0.116 0.000 1.166 49 S CA 0.360 58.484 58.200 -0.127 0.000 0.975 49 S CB 0.730 63.882 63.200 -0.079 0.000 1.111 49 S HN 1.604 nan 8.310 nan 0.000 0.465 50 G N 6.433 115.174 108.800 -0.098 0.000 2.651 50 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.315 50 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.315 50 G C -1.657 173.226 174.900 -0.029 0.000 1.258 50 G CA 0.453 45.518 45.100 -0.059 0.000 1.002 50 G HN 0.668 nan 8.290 nan 0.000 0.551 51 P HA 0.267 nan 4.420 nan 0.000 0.245 51 P C 0.263 177.552 177.300 -0.018 0.000 1.212 51 P CA 0.516 63.561 63.100 -0.092 0.000 0.774 51 P CB 0.109 31.495 31.700 -0.524 0.000 0.999 52 V N 1.264 121.162 119.914 -0.027 0.000 2.383 52 V HA 0.243 4.363 4.120 -0.000 0.000 0.275 52 V C -0.288 175.821 176.094 0.026 0.000 1.036 52 V CA -0.369 61.878 62.300 -0.088 0.000 0.889 52 V CB 0.085 31.705 31.823 -0.338 0.000 0.985 52 V HN -0.043 nan 8.190 nan 0.000 0.459 53 Y N 2.751 122.979 120.300 -0.120 0.000 2.524 53 Y HA 0.674 5.224 4.550 -0.000 0.000 0.344 53 Y C 0.038 175.881 175.900 -0.095 0.000 1.012 53 Y CA -1.062 57.014 58.100 -0.040 0.000 1.068 53 Y CB 2.233 40.770 38.460 0.128 0.000 1.249 53 Y HN 0.342 nan 8.280 nan 0.000 0.468 54 V N 3.194 123.150 119.914 0.070 0.000 2.483 54 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 54 V C -0.649 175.486 176.094 0.068 0.000 1.035 54 V CA -0.999 61.311 62.300 0.017 0.000 0.896 54 V CB 1.617 33.439 31.823 -0.001 0.000 0.986 54 V HN 0.495 nan 8.190 nan 0.000 0.447 55 V N 4.317 124.256 119.914 0.042 0.000 2.383 55 V HA 0.342 4.462 4.120 -0.000 0.000 0.275 55 V C 0.140 176.283 176.094 0.082 0.000 1.036 55 V CA -0.538 61.807 62.300 0.075 0.000 0.889 55 V CB 1.158 33.018 31.823 0.061 0.000 0.985 55 V HN 0.902 nan 8.190 nan 0.000 0.459 56 E N 3.262 123.524 120.200 0.104 0.000 2.055 56 E HA 0.235 4.584 4.350 -0.000 0.000 0.274 56 E C -0.941 175.758 176.600 0.165 0.000 0.949 56 E CA -0.440 56.032 56.400 0.120 0.000 0.775 56 E CB 1.262 31.024 29.700 0.102 0.000 1.097 56 E HN 0.633 nan 8.360 nan 0.000 0.404 57 D N 3.146 123.669 120.400 0.206 0.000 2.443 57 D HA 0.085 4.725 4.640 -0.000 0.000 0.221 57 D C 0.058 176.584 176.300 0.377 0.000 1.097 57 D CA -0.382 53.807 54.000 0.315 0.000 0.865 57 D CB 0.391 41.378 40.800 0.311 0.000 1.034 57 D HN 0.209 nan 8.370 nan 0.000 0.511 58 N N 2.988 121.877 118.700 0.315 0.000 2.383 58 N HA -0.047 4.692 4.740 -0.000 0.000 0.192 58 N C -0.263 175.322 175.510 0.125 0.000 1.141 58 N CA -0.010 53.156 53.050 0.194 0.000 0.851 58 N CB 0.083 38.610 38.487 0.068 0.000 0.976 58 N HN 0.450 nan 8.380 nan 0.000 0.465 59 Y N 0.865 121.226 120.300 0.101 0.000 2.497 59 Y HA 0.030 4.579 4.550 -0.000 0.000 0.334 59 Y C 0.581 176.401 175.900 -0.133 0.000 1.199 59 Y CA -0.072 57.942 58.100 -0.143 0.000 1.425 59 Y CB -0.058 38.309 38.460 -0.155 0.000 1.291 59 Y HN 0.047 nan 8.280 nan 0.000 0.562 68 Q N 2.861 122.926 119.800 0.441 0.000 2.308 68 Q HA 0.156 4.496 4.340 -0.000 0.000 0.313 68 Q C -0.171 176.121 176.000 0.486 0.000 1.075 68 Q CA 0.688 56.746 55.803 0.425 0.000 0.995 68 Q CB 0.684 29.585 28.738 0.271 0.000 1.107 68 Q HN 0.865 nan 8.270 nan 0.000 0.380 69 E N 3.225 123.637 120.200 0.353 0.000 2.266 69 E HA 0.438 4.787 4.350 -0.000 0.000 0.268 69 E C -1.350 175.249 176.600 -0.002 0.000 0.879 69 E CA -0.894 55.495 56.400 -0.018 0.000 0.762 69 E CB 1.229 30.764 29.700 -0.276 0.000 1.199 69 E HN 0.441 nan 8.360 nan 0.000 0.422 70 N N 1.662 120.322 118.700 -0.067 0.000 2.362 70 N HA 0.512 5.252 4.740 -0.000 0.000 0.298 70 N C -0.950 174.602 175.510 0.069 0.000 1.048 70 N CA -0.720 52.353 53.050 0.039 0.000 0.858 70 N CB 1.890 40.428 38.487 0.084 0.000 1.218 70 N HN 0.515 nan 8.380 nan 0.000 0.488 71 S N 0.846 116.537 115.700 -0.014 0.000 2.740 71 S HA 0.663 5.132 4.470 -0.000 0.000 0.300 71 S C -0.597 173.821 174.600 -0.303 0.000 1.147 71 S CA -0.727 57.367 58.200 -0.177 0.000 0.871 71 S CB 1.553 64.706 63.200 -0.078 0.000 1.173 71 S HN 0.364 nan 8.310 nan 0.000 0.510 72 M N 1.588 120.940 119.600 -0.414 0.000 2.591 72 M HA 0.633 5.113 4.480 -0.000 0.000 0.306 72 M C -1.321 174.870 176.300 -0.182 0.000 1.190 72 M CA -0.715 54.405 55.300 -0.299 0.000 0.889 72 M CB 1.433 33.826 32.600 -0.345 0.000 1.728 72 M HN 0.332 nan 8.290 nan 0.000 0.458 73 V N 1.821 121.653 119.914 -0.136 0.000 2.709 73 V HA 0.442 4.562 4.120 -0.000 0.000 0.308 73 V C -1.711 174.280 176.094 -0.171 0.000 1.062 73 V CA -0.717 61.450 62.300 -0.221 0.000 0.901 73 V CB 2.394 34.005 31.823 -0.353 0.000 1.003 73 V HN 0.797 nan 8.190 nan 0.000 0.425 74 Y N 4.418 124.536 120.300 -0.303 0.000 2.328 74 Y HA 0.639 5.189 4.550 -0.000 0.000 0.333 74 Y C -0.917 174.816 175.900 -0.277 0.000 0.958 74 Y CA -1.125 56.890 58.100 -0.141 0.000 1.167 74 Y CB 1.359 39.863 38.460 0.072 0.000 1.151 74 Y HN 0.551 nan 8.280 nan 0.000 0.470 75 F N 5.409 125.150 119.950 -0.347 0.000 2.368 75 F HA 0.484 5.011 4.527 -0.000 0.000 0.362 75 F C 0.952 176.623 175.800 -0.214 0.000 1.137 75 F CA -0.206 57.657 58.000 -0.230 0.000 1.161 75 F CB 0.541 39.380 39.000 -0.268 0.000 1.265 75 F HN 0.645 nan 8.300 nan 0.000 0.530 76 G N 1.010 109.916 108.800 0.178 0.000 2.535 76 G HA2 0.487 4.447 3.960 -0.000 0.000 0.303 76 G HA3 0.487 4.447 3.960 -0.000 0.000 0.303 76 G C 0.727 175.722 174.900 0.159 0.000 1.237 76 G CA -0.245 45.013 45.100 0.264 0.000 0.986 76 G HN 0.675 nan 8.290 nan 0.000 0.494 77 A N -0.647 122.259 122.820 0.144 0.000 1.968 77 A HA 0.075 4.395 4.320 -0.000 0.000 0.217 77 A C 2.066 179.698 177.584 0.080 0.000 1.169 77 A CA 1.475 53.569 52.037 0.094 0.000 0.638 77 A CB -0.145 18.904 19.000 0.081 0.000 0.812 77 A HN 0.572 nan 8.150 nan 0.000 0.446 78 K N -1.598 118.851 120.400 0.081 0.000 2.352 78 K HA 0.383 4.703 4.320 -0.000 0.000 0.194 78 K C 0.762 177.400 176.600 0.064 0.000 1.038 78 K CA 0.496 56.820 56.287 0.062 0.000 1.023 78 K CB 0.539 33.069 32.500 0.050 0.000 0.840 78 K HN 0.493 nan 8.250 nan 0.000 0.519 79 G N -0.015 108.833 108.800 0.079 0.000 2.317 79 G HA2 0.206 4.166 3.960 -0.000 0.000 0.293 79 G HA3 0.206 4.166 3.960 -0.000 0.000 0.293 79 G C -1.837 173.097 174.900 0.057 0.000 1.287 79 G CA -0.941 44.198 45.100 0.066 0.000 0.850 79 G HN -0.151 nan 8.290 nan 0.000 0.515 80 V N 0.343 120.251 119.914 -0.011 0.000 2.513 80 V HA 0.720 4.840 4.120 -0.000 0.000 0.299 80 V C 0.046 176.058 176.094 -0.137 0.000 1.035 80 V CA -0.482 61.739 62.300 -0.130 0.000 0.889 80 V CB 1.649 33.328 31.823 -0.239 0.000 0.988 80 V HN 0.816 nan 8.190 nan 0.000 0.440 81 T N 3.988 118.470 114.554 -0.120 0.000 2.779 81 T HA 0.572 4.922 4.350 -0.000 0.000 0.280 81 T C -0.370 174.211 174.700 -0.199 0.000 0.987 81 T CA -0.321 61.704 62.100 -0.125 0.000 0.966 81 T CB 1.541 70.385 68.868 -0.039 0.000 0.933 81 T HN 0.369 nan 8.240 nan 0.000 0.442 82 V N 3.928 123.662 119.914 -0.300 0.000 2.483 82 V HA 0.476 4.596 4.120 -0.000 0.000 0.295 82 V C -0.187 175.759 176.094 -0.247 0.000 1.035 82 V CA -0.741 61.351 62.300 -0.347 0.000 0.896 82 V CB 1.828 33.271 31.823 -0.632 0.000 0.986 82 V HN 0.693 nan 8.190 nan 0.000 0.447 83 V N 3.581 123.384 119.914 -0.185 0.000 2.304 83 V HA 0.857 4.977 4.120 -0.000 0.000 0.278 83 V C 0.448 176.459 176.094 -0.138 0.000 1.018 83 V CA 0.087 62.309 62.300 -0.130 0.000 0.814 83 V CB 0.650 32.412 31.823 -0.101 0.000 1.021 83 V HN 1.319 nan 8.190 nan 0.000 0.440 84 G N 3.927 112.695 108.800 -0.053 0.000 3.421 84 G HA2 0.234 4.194 3.960 -0.000 0.000 0.686 84 G HA3 0.234 4.194 3.960 -0.000 0.000 0.686 84 G C 0.360 175.258 174.900 -0.003 0.000 1.056 84 G CA -0.108 44.991 45.100 -0.001 0.000 0.891 84 G HN 1.317 nan 8.290 nan 0.000 0.514 85 A N 2.289 125.155 122.820 0.076 0.000 2.206 85 A HA 0.608 4.928 4.320 -0.000 0.000 0.211 85 A C 1.936 179.778 177.584 0.431 0.000 1.158 85 A CA 2.090 54.292 52.037 0.275 0.000 0.761 85 A CB -0.676 18.530 19.000 0.343 0.000 0.801 85 A HN 3.065 nan 8.150 nan 0.000 0.473 86 T N -5.976 108.708 114.554 0.217 0.000 0.541 86 T HA -0.280 4.070 4.350 -0.000 0.000 0.774 86 T C 0.409 175.262 174.700 0.254 0.000 0.992 86 T CA 0.774 62.983 62.100 0.180 0.000 4.077 86 T CB -1.603 67.403 68.868 0.229 0.000 2.303 86 T HN 0.540 nan 8.240 nan 0.000 0.398 87 W N 1.820 123.269 121.300 0.249 0.000 2.358 87 W HA 0.146 4.806 4.660 -0.000 0.000 0.303 87 W C 1.933 178.631 176.519 0.298 0.000 1.208 87 W CA 1.387 58.927 57.345 0.325 0.000 1.274 87 W CB -0.233 29.504 29.460 0.462 0.000 1.138 87 W HN 1.215 nan 8.180 nan 0.000 0.515 88 T N -6.173 108.620 114.554 0.397 0.000 2.841 88 T HA 0.289 4.639 4.350 -0.000 0.000 0.296 88 T C -2.369 172.355 174.700 0.041 0.000 1.166 88 T CA -1.760 60.442 62.100 0.169 0.000 1.007 88 T CB 1.777 70.672 68.868 0.045 0.000 1.253 88 T HN -0.466 nan 8.240 nan 0.000 0.511 89 P HA -0.030 nan 4.420 nan 0.000 0.218 89 P C 0.782 177.948 177.300 -0.225 0.000 1.148 89 P CA 1.006 64.056 63.100 -0.083 0.000 0.822 89 P CB 0.017 31.715 31.700 -0.004 0.000 0.784 90 D N -1.429 118.868 120.400 -0.172 0.000 2.117 90 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 90 D C 1.996 178.095 176.300 -0.334 0.000 0.982 90 D CA 1.824 55.686 54.000 -0.230 0.000 0.828 90 D CB -0.761 39.951 40.800 -0.146 0.000 0.967 90 D HN 0.186 nan 8.370 nan 0.000 0.464 91 T N -1.576 112.788 114.554 -0.317 0.000 2.867 91 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 91 T C 2.048 176.603 174.700 -0.242 0.000 1.057 91 T CA 1.375 63.253 62.100 -0.370 0.000 1.136 91 T CB -0.414 68.305 68.868 -0.248 0.000 0.874 91 T HN 0.062 nan 8.240 nan 0.000 0.466 92 A N 2.042 124.687 122.820 -0.292 0.000 1.902 92 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 92 A C 2.521 179.602 177.584 -0.838 0.000 1.181 92 A CA 1.714 53.464 52.037 -0.478 0.000 0.623 92 A CB -0.833 17.669 19.000 -0.828 0.000 0.818 92 A HN 0.550 nan 8.150 nan 0.000 0.443 93 R N -0.442 119.386 120.500 -1.120 0.000 2.091 93 R HA -0.162 4.177 4.340 -0.000 0.000 0.238 93 R C 1.924 177.982 176.300 -0.403 0.000 1.136 93 R CA 1.680 57.123 56.100 -1.095 0.000 0.959 93 R CB -0.203 29.573 30.300 -0.874 0.000 0.856 93 R HN 0.474 nan 8.270 nan 0.000 0.437 94 E N 0.656 120.691 120.200 -0.275 0.000 2.110 94 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 94 E C 1.946 178.548 176.600 0.004 0.000 0.988 94 E CA 0.884 57.226 56.400 -0.097 0.000 0.804 94 E CB -0.289 29.370 29.700 -0.069 0.000 0.745 94 E HN 0.269 nan 8.360 nan 0.000 0.458 95 L N 0.666 121.910 121.223 0.034 0.000 2.056 95 L HA -0.145 4.194 4.340 -0.000 0.000 0.207 95 L C 2.323 179.359 176.870 0.277 0.000 1.078 95 L CA 1.924 56.873 54.840 0.181 0.000 0.749 95 L CB -0.719 41.512 42.059 0.287 0.000 0.901 95 L HN 0.226 nan 8.230 nan 0.000 0.433 96 H N -0.615 118.538 119.070 0.139 0.000 2.387 96 H HA -0.186 4.370 4.556 -0.000 0.000 0.299 96 H C 2.080 177.486 175.328 0.131 0.000 1.090 96 H CA 1.476 57.653 56.048 0.215 0.000 1.332 96 H CB 0.319 30.215 29.762 0.223 0.000 1.386 96 H HN 0.348 nan 8.280 nan 0.000 0.516 97 K N 0.202 120.651 120.400 0.081 0.000 2.063 97 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 97 K C 2.301 178.933 176.600 0.054 0.000 1.048 97 K CA 1.281 57.569 56.287 0.001 0.000 0.928 97 K CB 0.040 32.534 32.500 -0.010 0.000 0.713 97 K HN 0.293 nan 8.250 nan 0.000 0.442 98 L N 0.568 121.853 121.223 0.103 0.000 2.093 98 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 98 L C 2.267 179.226 176.870 0.149 0.000 1.085 98 L CA 0.937 55.846 54.840 0.115 0.000 0.755 98 L CB -0.339 41.800 42.059 0.133 0.000 0.904 98 L HN 0.170 nan 8.230 nan 0.000 0.435 99 I N -0.550 120.152 120.570 0.219 0.000 2.226 99 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 99 I C 1.543 177.803 176.117 0.237 0.000 1.100 99 I CA 1.055 62.536 61.300 0.301 0.000 1.374 99 I CB -0.176 38.022 38.000 0.331 0.000 1.057 99 I HN 0.198 nan 8.210 nan 0.000 0.413 103 V N -0.398 119.477 119.914 -0.065 0.000 2.908 103 V HA 0.221 4.341 4.120 -0.000 0.000 0.240 103 V C 0.518 176.471 176.094 -0.234 0.000 1.117 103 V CA 0.901 63.053 62.300 -0.246 0.000 1.133 103 V CB 1.385 32.858 31.823 -0.582 0.000 0.857 103 V HN 0.153 nan 8.190 nan 0.000 0.478 104 S N -0.364 115.302 115.700 -0.056 0.000 2.541 104 S HA 0.433 4.903 4.470 -0.000 0.000 0.271 104 S C 0.494 175.146 174.600 0.087 0.000 1.133 104 S CA -0.640 57.576 58.200 0.027 0.000 0.876 104 S CB 1.845 65.148 63.200 0.172 0.000 1.105 104 S HN 0.438 nan 8.310 nan 0.000 0.470 105 R N 2.407 122.946 120.500 0.065 0.000 2.300 105 R HA 0.321 4.661 4.340 -0.000 0.000 0.199 105 R C 0.291 176.645 176.300 0.090 0.000 0.920 105 R CA -0.034 56.107 56.100 0.068 0.000 1.046 105 R CB -0.074 30.250 30.300 0.040 0.000 0.984 105 R HN 0.344 nan 8.270 nan 0.000 0.493 109 V N 2.578 122.517 119.914 0.041 0.000 2.415 109 V HA 0.044 4.164 4.120 -0.000 0.000 0.267 109 V C 1.953 178.015 176.094 -0.054 0.000 1.042 109 V CA 0.112 62.383 62.300 -0.047 0.000 1.000 109 V CB 0.230 31.995 31.823 -0.097 0.000 1.015 109 V HN 0.472 nan 8.190 nan 0.000 0.478 110 L N 3.833 125.017 121.223 -0.065 0.000 2.127 110 L HA 0.215 4.554 4.340 -0.000 0.000 0.203 110 L C 1.024 177.851 176.870 -0.072 0.000 1.080 110 L CA 0.880 55.692 54.840 -0.046 0.000 0.768 110 L CB 0.067 42.110 42.059 -0.027 0.000 0.924 110 L HN 0.813 nan 8.230 nan 0.000 0.444 111 E N -0.750 119.378 120.200 -0.120 0.000 2.407 111 E HA 0.480 4.830 4.350 -0.000 0.000 0.279 111 E C -1.544 174.910 176.600 -0.243 0.000 1.012 111 E CA -0.639 55.679 56.400 -0.137 0.000 0.800 111 E CB 2.646 32.301 29.700 -0.075 0.000 1.276 111 E HN -0.218 nan 8.360 nan 0.000 0.452 112 V N 1.854 121.611 119.914 -0.261 0.000 2.638 112 V HA 0.434 4.554 4.120 -0.000 0.000 0.306 112 V C -0.122 175.871 176.094 -0.168 0.000 1.052 112 V CA -0.729 61.353 62.300 -0.363 0.000 0.885 112 V CB 1.551 32.969 31.823 -0.675 0.000 0.999 112 V HN 0.611 nan 8.190 nan 0.000 0.424 113 I N 3.649 124.156 120.570 -0.105 0.000 2.331 113 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 113 I C 0.241 176.367 176.117 0.015 0.000 0.998 113 I CA -0.175 61.133 61.300 0.014 0.000 1.267 113 I CB 1.013 39.065 38.000 0.087 0.000 1.386 113 I HN 0.650 nan 8.210 nan 0.000 0.476 114 N N 4.390 123.113 118.700 0.040 0.000 2.439 114 N HA 0.080 4.820 4.740 -0.000 0.000 0.243 114 N C 1.016 176.562 175.510 0.059 0.000 1.088 114 N CA -0.232 52.847 53.050 0.049 0.000 0.940 114 N CB 0.878 39.396 38.487 0.052 0.000 1.180 114 N HN 0.664 nan 8.380 nan 0.000 0.505 115 T N -1.278 113.297 114.554 0.035 0.000 3.085 115 T HA -0.063 4.287 4.350 -0.000 0.000 0.263 115 T C 0.522 175.185 174.700 -0.061 0.000 1.127 115 T CA 0.528 62.622 62.100 -0.012 0.000 1.103 115 T CB -0.339 68.504 68.868 -0.042 0.000 0.921 115 T HN 0.640 nan 8.240 nan 0.000 0.510 116 N N 0.105 118.777 118.700 -0.047 0.000 3.243 116 N HA 0.226 4.966 4.740 -0.000 0.000 0.280 116 N C 0.027 175.558 175.510 0.035 0.000 1.545 116 N CA -0.955 52.068 53.050 -0.045 0.000 0.854 116 N CB 0.191 38.548 38.487 -0.217 0.000 1.612 116 N HN 0.124 nan 8.380 nan 0.000 0.577 117 Y N -2.012 118.273 120.300 -0.025 0.000 2.490 117 Y HA 0.435 4.985 4.550 -0.000 0.000 0.281 117 Y C 0.024 176.127 175.900 0.338 0.000 1.174 117 Y CA -0.392 57.789 58.100 0.135 0.000 1.295 117 Y CB -0.812 37.723 38.460 0.126 0.000 1.062 117 Y HN 0.420 nan 8.280 nan 0.000 0.522 118 H N 0.458 119.292 119.070 -0.395 0.000 2.597 118 H HA 0.078 4.633 4.556 -0.000 0.000 0.370 118 H C 1.181 176.511 175.328 0.003 0.000 1.281 118 H CA 0.131 55.959 56.048 -0.366 0.000 1.422 118 H CB 1.394 30.881 29.762 -0.458 0.000 1.524 118 H HN 0.302 nan 8.280 nan 0.000 0.607 119 T N -1.369 113.214 114.554 0.047 0.000 2.759 119 T HA -0.215 4.134 4.350 -0.000 0.000 0.269 119 T C 1.356 176.152 174.700 0.160 0.000 1.042 119 T CA 1.435 63.645 62.100 0.182 0.000 1.140 119 T CB -0.246 68.624 68.868 0.004 0.000 0.864 119 T HN 0.720 nan 8.240 nan 0.000 0.455 120 D N 0.924 121.162 120.400 -0.269 0.000 2.348 120 D HA -0.089 4.551 4.640 -0.000 0.000 0.216 120 D C 1.883 177.977 176.300 -0.343 0.000 0.970 120 D CA 0.449 53.954 54.000 -0.826 0.000 0.889 120 D CB -0.208 39.703 40.800 -1.482 0.000 0.912 120 D HN 0.259 nan 8.370 nan 0.000 0.524 121 R N -0.323 120.144 120.500 -0.054 0.000 2.437 121 R HA 0.455 4.794 4.340 -0.000 0.000 0.257 121 R C 0.886 177.239 176.300 0.089 0.000 0.927 121 R CA 0.580 56.677 56.100 -0.006 0.000 1.078 121 R CB 0.762 31.044 30.300 -0.031 0.000 1.161 121 R HN 0.281 nan 8.270 nan 0.000 0.529 122 A N -0.769 122.173 122.820 0.204 0.000 2.653 122 A HA 0.306 4.626 4.320 -0.000 0.000 0.248 122 A C 1.667 179.439 177.584 0.312 0.000 1.211 122 A CA 0.428 52.600 52.037 0.225 0.000 0.991 122 A CB 0.171 19.288 19.000 0.195 0.000 1.252 122 A HN 0.187 nan 8.150 nan 0.000 0.593 123 G N 0.436 109.504 108.800 0.447 0.000 2.432 123 G HA2 0.035 3.995 3.960 -0.000 0.000 0.219 123 G HA3 0.035 3.995 3.960 -0.000 0.000 0.219 123 G C 1.337 176.437 174.900 0.332 0.000 1.135 123 G CA 1.347 46.763 45.100 0.526 0.000 0.767 123 G HN 0.744 nan 8.290 nan 0.000 0.550 124 G N 0.445 109.429 108.800 0.306 0.000 2.744 124 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.211 124 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.211 124 G C 1.542 176.556 174.900 0.189 0.000 1.143 124 G CA 0.532 45.756 45.100 0.206 0.000 0.788 124 G HN 0.319 nan 8.290 nan 0.000 0.534 125 N N 1.750 120.605 118.700 0.258 0.000 2.091 125 N HA -0.177 4.562 4.740 -0.000 0.000 0.193 125 N C 2.467 178.045 175.510 0.112 0.000 1.021 125 N CA 1.408 54.593 53.050 0.225 0.000 0.862 125 N CB -0.456 38.067 38.487 0.059 0.000 1.018 125 N HN 0.327 nan 8.380 nan 0.000 0.429 126 A N -0.106 122.744 122.820 0.049 0.000 1.908 126 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 126 A C 2.200 179.773 177.584 -0.020 0.000 1.181 126 A CA 1.373 53.416 52.037 0.011 0.000 0.627 126 A CB -0.983 18.029 19.000 0.021 0.000 0.818 126 A HN 0.453 nan 8.150 nan 0.000 0.445 127 Y N -1.122 119.064 120.300 -0.190 0.000 2.163 127 Y HA -0.206 4.343 4.550 -0.000 0.000 0.288 127 Y C 2.145 177.884 175.900 -0.269 0.000 1.136 127 Y CA 1.732 59.644 58.100 -0.313 0.000 1.147 127 Y CB -0.528 37.599 38.460 -0.555 0.000 0.987 127 Y HN 0.459 nan 8.280 nan 0.000 0.509 128 W N 0.982 122.281 121.300 -0.002 0.000 2.358 128 W HA -0.190 4.470 4.660 -0.000 0.000 0.303 128 W C 2.312 178.730 176.519 -0.168 0.000 1.208 128 W CA 0.933 58.214 57.345 -0.106 0.000 1.274 128 W CB -0.205 29.244 29.460 -0.019 0.000 1.138 128 W HN -0.156 nan 8.180 nan 0.000 0.515 129 K N 0.518 120.965 120.400 0.079 0.000 2.057 129 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 129 K C 2.125 178.679 176.600 -0.075 0.000 1.049 129 K CA 1.858 58.144 56.287 -0.002 0.000 0.931 129 K CB -1.192 31.300 32.500 -0.013 0.000 0.714 129 K HN 0.269 nan 8.250 nan 0.000 0.440 130 S N 1.328 116.935 115.700 -0.154 0.000 2.419 130 S HA -0.108 4.361 4.470 -0.000 0.000 0.233 130 S C 1.445 175.921 174.600 -0.207 0.000 1.016 130 S CA 0.508 58.596 58.200 -0.187 0.000 0.974 130 S CB -0.805 62.257 63.200 -0.231 0.000 0.786 130 S HN 0.366 nan 8.310 nan 0.000 0.492 134 A N 0.964 123.787 122.820 0.005 0.000 2.425 134 A HA 0.640 4.960 4.320 -0.000 0.000 0.249 134 A C 0.473 178.051 177.584 -0.011 0.000 1.084 134 A CA 0.031 52.067 52.037 -0.001 0.000 0.781 134 A CB 0.356 19.369 19.000 0.022 0.000 1.019 134 A HN 0.286 nan 8.150 nan 0.000 0.490 135 K N 0.764 121.141 120.400 -0.039 0.000 2.326 135 K HA 0.381 4.701 4.320 -0.000 0.000 0.275 135 K C -0.849 175.716 176.600 -0.058 0.000 1.018 135 K CA -0.121 56.137 56.287 -0.049 0.000 0.962 135 K CB 0.916 33.381 32.500 -0.058 0.000 0.953 135 K HN 0.355 nan 8.250 nan 0.000 0.475 136 V N 3.686 123.568 119.914 -0.053 0.000 2.357 136 V HA 0.224 4.344 4.120 -0.000 0.000 0.284 136 V C -0.432 175.616 176.094 -0.078 0.000 1.018 136 V CA -0.846 61.423 62.300 -0.052 0.000 0.841 136 V CB 1.422 33.234 31.823 -0.019 0.000 0.991 136 V HN 0.436 nan 8.190 nan 0.000 0.437 137 V N 4.670 124.542 119.914 -0.070 0.000 2.513 137 V HA 0.873 4.992 4.120 -0.000 0.000 0.299 137 V C 0.088 176.151 176.094 -0.051 0.000 1.035 137 V CA -0.147 62.095 62.300 -0.097 0.000 0.889 137 V CB 1.889 33.682 31.823 -0.051 0.000 0.988 137 V HN 1.036 nan 8.190 nan 0.000 0.440 138 S N 1.871 117.507 115.700 -0.107 0.000 2.672 138 S HA 0.643 5.113 4.470 -0.000 0.000 0.271 138 S C -0.288 174.285 174.600 -0.045 0.000 1.171 138 S CA -0.208 57.988 58.200 -0.006 0.000 0.817 138 S CB 1.757 64.962 63.200 0.008 0.000 1.150 138 S HN 1.036 nan 8.310 nan 0.000 0.478 139 T N -0.908 113.695 114.554 0.082 0.000 2.813 139 T HA 0.383 4.733 4.350 -0.000 0.000 0.297 139 T C 1.090 175.780 174.700 -0.017 0.000 1.036 139 T CA -0.156 61.983 62.100 0.066 0.000 1.044 139 T CB 0.658 69.594 68.868 0.114 0.000 0.993 139 T HN 0.845 nan 8.240 nan 0.000 0.535 140 R N 0.356 120.833 120.500 -0.038 0.000 2.081 140 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 140 R C 2.620 178.887 176.300 -0.055 0.000 1.131 140 R CA 1.898 57.961 56.100 -0.061 0.000 0.960 140 R CB -0.653 29.608 30.300 -0.065 0.000 0.856 140 R HN 0.890 nan 8.270 nan 0.000 0.436 141 Q N -0.631 119.135 119.800 -0.056 0.000 2.061 141 Q HA -0.178 4.161 4.340 -0.000 0.000 0.204 141 Q C 1.476 177.449 176.000 -0.045 0.000 0.984 141 Q CA 2.382 58.147 55.803 -0.064 0.000 0.846 141 Q CB -0.148 28.540 28.738 -0.084 0.000 0.902 141 Q HN 0.389 nan 8.270 nan 0.000 0.421 142 T N 1.071 115.625 114.554 -0.001 0.000 2.746 142 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 142 T C 1.715 176.428 174.700 0.022 0.000 1.039 142 T CA 1.300 63.426 62.100 0.043 0.000 1.142 142 T CB -0.241 68.676 68.868 0.082 0.000 0.866 142 T HN 0.260 nan 8.240 nan 0.000 0.444 143 R N 1.229 121.722 120.500 -0.012 0.000 2.075 143 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 143 R C 1.609 177.884 176.300 -0.042 0.000 1.126 143 R CA 1.684 57.766 56.100 -0.030 0.000 0.963 143 R CB -0.624 29.641 30.300 -0.059 0.000 0.858 143 R HN 0.298 nan 8.270 nan 0.000 0.435 144 D N 0.789 121.154 120.400 -0.058 0.000 2.117 144 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 144 D C 2.068 178.311 176.300 -0.095 0.000 0.987 144 D CA 0.945 54.905 54.000 -0.067 0.000 0.829 144 D CB -0.200 40.559 40.800 -0.069 0.000 0.961 144 D HN 0.230 nan 8.370 nan 0.000 0.460 145 L N 0.054 121.181 121.223 -0.161 0.000 2.093 145 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 145 L C 2.490 179.195 176.870 -0.274 0.000 1.085 145 L CA 0.596 55.228 54.840 -0.346 0.000 0.755 145 L CB -0.239 41.420 42.059 -0.666 0.000 0.904 145 L HN 0.069 nan 8.230 nan 0.000 0.435 146 M N 0.034 119.608 119.600 -0.044 0.000 2.117 146 M HA -0.280 4.200 4.480 -0.000 0.000 0.262 146 M C 2.365 178.752 176.300 0.144 0.000 1.065 146 M CA 1.836 57.251 55.300 0.192 0.000 1.114 146 M CB -0.026 32.663 32.600 0.148 0.000 1.361 146 M HN 0.056 nan 8.290 nan 0.000 0.408 147 K N -0.193 120.230 120.400 0.039 0.000 2.057 147 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 147 K C 1.868 178.508 176.600 0.067 0.000 1.049 147 K CA 2.075 58.384 56.287 0.037 0.000 0.931 147 K CB -0.118 32.380 32.500 -0.003 0.000 0.714 147 K HN 0.512 nan 8.250 nan 0.000 0.440 148 S N -0.695 115.023 115.700 0.031 0.000 2.425 148 S HA -0.026 4.443 4.470 -0.000 0.000 0.225 148 S C 0.875 175.520 174.600 0.075 0.000 1.024 148 S CA 1.076 59.295 58.200 0.032 0.000 0.951 148 S CB 0.121 63.313 63.200 -0.014 0.000 0.796 148 S HN 0.289 nan 8.310 nan 0.000 0.498 149 D N -0.828 119.634 120.400 0.103 0.000 2.500 149 D HA 0.203 4.843 4.640 -0.000 0.000 0.217 149 D C 0.875 177.361 176.300 0.310 0.000 1.159 149 D CA -0.313 53.785 54.000 0.162 0.000 0.828 149 D CB -0.222 40.626 40.800 0.078 0.000 1.039 149 D HN 0.414 nan 8.370 nan 0.000 0.512 150 W N 2.070 123.464 121.300 0.156 0.000 2.335 150 W HA -0.250 4.409 4.660 -0.000 0.000 0.311 150 W C 1.811 178.413 176.519 0.139 0.000 1.213 150 W CA 1.881 59.329 57.345 0.173 0.000 1.274 150 W CB -0.033 29.510 29.460 0.138 0.000 1.148 150 W HN 0.042 nan 8.180 nan 0.000 0.498 151 A N 0.451 123.376 122.820 0.174 0.000 1.940 151 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 151 A C 1.928 179.506 177.584 -0.009 0.000 1.176 151 A CA 2.131 54.195 52.037 0.045 0.000 0.631 151 A CB -1.152 17.915 19.000 0.112 0.000 0.814 151 A HN 0.558 nan 8.150 nan 0.000 0.446 152 E N -0.778 119.456 120.200 0.056 0.000 2.051 152 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 152 E C 1.808 178.443 176.600 0.059 0.000 0.991 152 E CA 1.394 57.845 56.400 0.086 0.000 0.799 152 E CB -0.198 29.589 29.700 0.144 0.000 0.748 152 E HN 0.488 nan 8.360 nan 0.000 0.449 153 I N 0.286 120.830 120.570 -0.044 0.000 2.394 153 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 153 I C 1.985 177.939 176.117 -0.271 0.000 1.136 153 I CA 0.805 61.978 61.300 -0.212 0.000 1.425 153 I CB -0.068 37.660 38.000 -0.454 0.000 1.079 153 I HN 0.014 nan 8.210 nan 0.000 0.425 154 V N 1.069 120.735 119.914 -0.414 0.000 2.307 154 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 154 V C 2.748 178.762 176.094 -0.133 0.000 1.045 154 V CA 1.769 63.857 62.300 -0.353 0.000 1.024 154 V CB -1.427 30.152 31.823 -0.407 0.000 0.651 154 V HN 0.541 nan 8.190 nan 0.000 0.449 155 A N -0.555 122.228 122.820 -0.062 0.000 1.902 155 A HA -0.252 4.067 4.320 -0.000 0.000 0.217 155 A C 2.123 179.718 177.584 0.019 0.000 1.181 155 A CA 2.076 54.111 52.037 -0.002 0.000 0.623 155 A CB -0.735 18.285 19.000 0.032 0.000 0.818 155 A HN 0.542 nan 8.150 nan 0.000 0.443 156 F N 1.298 121.207 119.950 -0.068 0.000 2.134 156 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 156 F C 2.447 178.192 175.800 -0.092 0.000 1.097 156 F CA 2.208 60.187 58.000 -0.035 0.000 1.264 156 F CB -0.537 38.509 39.000 0.076 0.000 1.001 156 F HN 0.203 nan 8.300 nan 0.000 0.479 157 T N 0.535 115.044 114.554 -0.076 0.000 2.746 157 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 157 T C 1.952 176.456 174.700 -0.325 0.000 1.039 157 T CA 1.683 63.616 62.100 -0.278 0.000 1.142 157 T CB -0.280 68.288 68.868 -0.501 0.000 0.866 157 T HN 0.263 nan 8.240 nan 0.000 0.444 158 R N 0.629 121.005 120.500 -0.206 0.000 2.235 158 R HA 0.127 4.467 4.340 -0.000 0.000 0.213 158 R C 2.490 178.705 176.300 -0.141 0.000 1.059 158 R CA 0.518 56.546 56.100 -0.120 0.000 0.997 158 R CB -0.007 30.276 30.300 -0.028 0.000 0.884 158 R HN 0.302 nan 8.270 nan 0.000 0.462 159 K N -0.090 120.184 120.400 -0.210 0.000 2.026 159 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 159 K C 1.990 178.459 176.600 -0.217 0.000 1.048 159 K CA 1.646 57.803 56.287 -0.217 0.000 0.929 159 K CB -0.145 32.172 32.500 -0.305 0.000 0.713 159 K HN 0.292 nan 8.250 nan 0.000 0.439 160 G N 0.064 108.692 108.800 -0.287 0.000 2.603 160 G HA2 0.032 3.992 3.960 -0.000 0.000 0.214 160 G HA3 0.032 3.992 3.960 -0.000 0.000 0.214 160 G C 0.631 175.445 174.900 -0.143 0.000 1.140 160 G CA 0.029 45.002 45.100 -0.212 0.000 0.800 160 G HN 0.105 nan 8.290 nan 0.000 0.533 161 L N 0.904 122.032 121.223 -0.158 0.000 2.488 161 L HA 0.302 4.642 4.340 -0.000 0.000 0.250 161 L C -1.950 174.894 176.870 -0.044 0.000 1.280 161 L CA -1.535 53.246 54.840 -0.099 0.000 0.929 161 L CB 2.541 44.482 42.059 -0.197 0.000 1.200 161 L HN -0.115 nan 8.230 nan 0.000 0.495 162 P HA -0.189 nan 4.420 nan 0.000 0.219 162 P C 1.283 178.602 177.300 0.032 0.000 1.146 162 P CA 1.029 64.126 63.100 -0.005 0.000 0.808 162 P CB 0.206 31.900 31.700 -0.011 0.000 0.779 163 E N -0.825 119.413 120.200 0.064 0.000 2.338 163 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 163 E C 0.432 177.112 176.600 0.133 0.000 1.007 163 E CA 0.246 56.708 56.400 0.104 0.000 0.849 163 E CB -1.149 28.637 29.700 0.143 0.000 0.774 163 E HN 0.298 nan 8.360 nan 0.000 0.506 164 Y N 4.147 124.399 120.300 -0.081 0.000 2.511 164 Y HA 0.108 4.658 4.550 -0.000 0.000 0.332 164 Y C -1.989 173.836 175.900 -0.125 0.000 1.177 164 Y CA -2.082 55.858 58.100 -0.267 0.000 1.422 164 Y CB 0.539 38.695 38.460 -0.506 0.000 1.271 164 Y HN -0.054 nan 8.280 nan 0.000 0.550 165 P HA -0.019 nan 4.420 nan 0.000 0.274 165 P C -0.969 176.250 177.300 -0.136 0.000 1.231 165 P CA -0.185 62.757 63.100 -0.264 0.000 0.790 165 P CB 0.804 32.337 31.700 -0.279 0.000 0.951 166 D N 2.251 122.639 120.400 -0.020 0.000 2.508 166 D HA 0.141 4.780 4.640 -0.000 0.000 0.224 166 D C -0.099 176.253 176.300 0.086 0.000 1.171 166 D CA -0.029 53.998 54.000 0.045 0.000 1.006 166 D CB -0.932 39.893 40.800 0.042 0.000 1.073 166 D HN 0.220 nan 8.370 nan 0.000 0.513 167 L N 4.188 125.498 121.223 0.145 0.000 2.410 167 L HA 0.276 4.615 4.340 -0.000 0.000 0.273 167 L C -1.617 175.507 176.870 0.424 0.000 1.152 167 L CA -1.633 53.365 54.840 0.263 0.000 0.855 167 L CB 0.536 42.839 42.059 0.407 0.000 1.129 167 L HN 0.201 nan 8.230 nan 0.000 0.463 168 P HA 0.039 nan 4.420 nan 0.000 0.272 168 P C -0.457 176.964 177.300 0.202 0.000 1.223 168 P CA -0.672 62.580 63.100 0.254 0.000 0.784 168 P CB 0.659 32.430 31.700 0.118 0.000 0.923 169 L N 3.218 124.479 121.223 0.063 0.000 2.559 169 L HA 0.080 4.420 4.340 -0.000 0.000 0.274 169 L C -0.710 175.973 176.870 -0.312 0.000 1.205 169 L CA 0.588 55.184 54.840 -0.408 0.000 0.907 169 L CB -0.089 41.868 42.059 -0.169 0.000 1.153 169 L HN 0.067 nan 8.230 nan 0.000 0.490 170 V N 7.160 126.795 119.914 -0.465 0.000 2.419 170 V HA 0.338 4.458 4.120 -0.000 0.000 0.287 170 V C 0.103 176.032 176.094 -0.275 0.000 1.017 170 V CA -0.624 61.517 62.300 -0.265 0.000 0.844 170 V CB 1.229 32.951 31.823 -0.168 0.000 1.011 170 V HN 0.643 nan 8.190 nan 0.000 0.429 171 L N 6.134 127.243 121.223 -0.189 0.000 2.418 171 L HA 0.450 4.790 4.340 -0.000 0.000 0.265 171 L C -2.093 174.712 176.870 -0.109 0.000 1.143 171 L CA -1.710 53.040 54.840 -0.150 0.000 0.809 171 L CB 0.993 42.985 42.059 -0.112 0.000 1.124 171 L HN 0.364 nan 8.230 nan 0.000 0.456 172 P HA -0.010 nan 4.420 nan 0.000 0.266 172 P C -0.553 176.688 177.300 -0.098 0.000 1.195 172 P CA 0.056 63.104 63.100 -0.087 0.000 0.768 172 P CB 0.340 31.987 31.700 -0.088 0.000 0.838 173 N N 0.799 119.440 118.700 -0.099 0.000 2.205 173 N HA 0.058 4.798 4.740 -0.000 0.000 0.201 173 N C -0.686 174.741 175.510 -0.139 0.000 1.128 173 N CA 0.173 53.160 53.050 -0.104 0.000 0.867 173 N CB 0.146 38.585 38.487 -0.080 0.000 0.996 173 N HN 0.092 nan 8.380 nan 0.000 0.503 174 V N 1.122 120.927 119.914 -0.181 0.000 2.443 174 V HA 0.479 4.599 4.120 -0.000 0.000 0.293 174 V C -0.796 175.051 176.094 -0.411 0.000 1.021 174 V CA -0.846 61.283 62.300 -0.285 0.000 0.848 174 V CB 1.954 33.624 31.823 -0.255 0.000 0.998 174 V HN -0.087 nan 8.190 nan 0.000 0.424 175 V N 4.508 124.129 119.914 -0.487 0.000 2.588 175 V HA 0.576 4.696 4.120 -0.000 0.000 0.304 175 V C -0.754 174.985 176.094 -0.593 0.000 1.042 175 V CA -0.689 61.353 62.300 -0.430 0.000 0.877 175 V CB 2.067 33.749 31.823 -0.234 0.000 0.996 175 V HN 0.814 nan 8.190 nan 0.000 0.425 176 H N 2.724 121.637 119.070 -0.262 0.000 2.489 176 H HA 0.387 4.943 4.556 -0.000 0.000 0.343 176 H C -0.178 175.099 175.328 -0.085 0.000 1.086 176 H CA -0.617 55.306 56.048 -0.208 0.000 1.198 176 H CB 2.479 32.026 29.762 -0.358 0.000 1.490 176 H HN 0.642 nan 8.280 nan 0.000 0.504 177 D N 1.874 122.312 120.400 0.064 0.000 2.347 177 D HA 0.059 4.699 4.640 -0.000 0.000 0.213 177 D C 1.288 177.621 176.300 0.054 0.000 0.985 177 D CA 0.467 54.485 54.000 0.030 0.000 0.879 177 D CB 1.024 41.826 40.800 0.004 0.000 0.919 177 D HN 0.679 nan 8.370 nan 0.000 0.526 178 G N -0.281 108.592 108.800 0.121 0.000 3.243 178 G HA2 0.267 4.227 3.960 -0.000 0.000 0.248 178 G HA3 0.267 4.227 3.960 -0.000 0.000 0.248 178 G C -0.859 174.174 174.900 0.221 0.000 1.267 178 G CA -0.498 44.678 45.100 0.126 0.000 0.906 178 G HN -0.199 nan 8.290 nan 0.000 0.592 179 D N -0.077 120.431 120.400 0.180 0.000 2.360 179 D HA 0.526 5.166 4.640 -0.000 0.000 0.242 179 D C -0.308 176.091 176.300 0.165 0.000 1.184 179 D CA 0.616 54.713 54.000 0.162 0.000 0.930 179 D CB 0.987 41.854 40.800 0.111 0.000 1.161 179 D HN 0.340 nan 8.370 nan 0.000 0.447 180 F N -2.498 117.380 119.950 -0.121 0.000 2.668 180 F HA 0.591 5.118 4.527 -0.000 0.000 0.309 180 F C -0.678 175.002 175.800 -0.201 0.000 1.117 180 F CA -1.080 56.754 58.000 -0.277 0.000 0.951 180 F CB 1.225 39.761 39.000 -0.773 0.000 1.323 180 F HN 0.245 nan 8.300 nan 0.000 0.451 181 T N 0.203 114.740 114.554 -0.030 0.000 2.916 181 T HA 0.867 5.217 4.350 -0.000 0.000 0.292 181 T C -1.292 173.401 174.700 -0.011 0.000 1.055 181 T CA -0.768 61.276 62.100 -0.092 0.000 1.009 181 T CB 1.992 70.807 68.868 -0.089 0.000 1.118 181 T HN 0.888 nan 8.240 nan 0.000 0.497 182 L N 0.710 121.885 121.223 -0.080 0.000 2.303 182 L HA 0.556 4.896 4.340 -0.000 0.000 0.256 182 L C -0.374 176.411 176.870 -0.142 0.000 1.034 182 L CA -1.335 53.464 54.840 -0.068 0.000 0.832 182 L CB 1.799 43.826 42.059 -0.054 0.000 1.403 182 L HN 0.734 nan 8.230 nan 0.000 0.419 183 Q N 1.473 121.207 119.800 -0.109 0.000 2.460 183 Q HA -0.180 4.160 4.340 -0.000 0.000 0.311 183 Q C -0.651 175.301 176.000 -0.080 0.000 1.396 183 Q CA 0.738 56.470 55.803 -0.119 0.000 0.838 183 Q CB -1.234 27.293 28.738 -0.351 0.000 1.140 183 Q HN 0.751 nan 8.270 nan 0.000 0.415 184 E N -2.475 117.703 120.200 -0.037 0.000 2.476 184 E HA -0.272 4.078 4.350 -0.000 0.000 0.251 184 E C 0.850 177.430 176.600 -0.034 0.000 1.130 184 E CA 1.717 58.108 56.400 -0.016 0.000 0.736 184 E CB -2.012 27.697 29.700 0.014 0.000 1.298 184 E HN 1.054 nan 8.360 nan 0.000 0.400 185 G N -0.317 108.445 108.800 -0.063 0.000 2.159 185 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.256 185 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.256 185 G C 0.836 175.672 174.900 -0.106 0.000 0.977 185 G CA 0.672 45.729 45.100 -0.072 0.000 0.652 185 G HN 0.209 nan 8.290 nan 0.000 0.531 186 K N -0.410 119.897 120.400 -0.156 0.000 2.393 186 K HA 0.393 4.713 4.320 -0.000 0.000 0.193 186 K C 0.703 177.101 176.600 -0.338 0.000 1.026 186 K CA 0.387 56.566 56.287 -0.181 0.000 1.064 186 K CB 0.910 33.350 32.500 -0.099 0.000 0.833 186 K HN 0.419 nan 8.250 nan 0.000 0.521 187 V N 2.396 122.058 119.914 -0.420 0.000 2.443 187 V HA 0.370 4.490 4.120 -0.000 0.000 0.293 187 V C -0.467 175.379 176.094 -0.413 0.000 1.021 187 V CA -0.860 61.105 62.300 -0.560 0.000 0.848 187 V CB 1.732 33.239 31.823 -0.526 0.000 0.998 187 V HN 0.046 nan 8.190 nan 0.000 0.424 188 R N 3.524 123.784 120.500 -0.399 0.000 2.422 188 R HA 0.760 5.100 4.340 -0.000 0.000 0.307 188 R C -0.463 175.717 176.300 -0.199 0.000 1.004 188 R CA -0.398 55.568 56.100 -0.222 0.000 0.882 188 R CB 2.193 32.472 30.300 -0.035 0.000 1.164 188 R HN 0.755 nan 8.270 nan 0.000 0.489 189 A N 3.926 126.466 122.820 -0.466 0.000 2.301 189 A HA 0.783 5.103 4.320 -0.000 0.000 0.312 189 A C -0.588 176.839 177.584 -0.261 0.000 1.182 189 A CA -0.492 51.195 52.037 -0.583 0.000 0.826 189 A CB 0.306 18.475 19.000 -1.386 0.000 1.134 189 A HN 0.684 nan 8.150 nan 0.000 0.501 190 F N -0.129 119.721 119.950 -0.167 0.000 2.654 190 F HA 0.613 5.140 4.527 -0.000 0.000 0.308 190 F C -1.255 174.633 175.800 0.147 0.000 1.108 190 F CA -1.412 56.580 58.000 -0.013 0.000 0.957 190 F CB 1.038 40.024 39.000 -0.023 0.000 1.309 190 F HN 0.587 nan 8.300 nan 0.000 0.446 191 Y N 2.087 122.509 120.300 0.205 0.000 2.320 191 Y HA 0.677 5.226 4.550 -0.000 0.000 0.334 191 Y C -0.038 176.029 175.900 0.277 0.000 1.055 191 Y CA -0.442 57.756 58.100 0.163 0.000 1.143 191 Y CB 1.956 40.480 38.460 0.107 0.000 1.193 191 Y HN 0.974 nan 8.280 nan 0.000 0.477 192 A N 4.302 126.987 122.820 -0.224 0.000 2.603 192 A HA 0.671 4.990 4.320 -0.000 0.000 0.277 192 A C 0.555 177.878 177.584 -0.436 0.000 1.158 192 A CA 0.287 52.228 52.037 -0.160 0.000 0.962 192 A CB -0.626 18.430 19.000 0.092 0.000 1.189 192 A HN 1.622 nan 8.150 nan 0.000 0.552 193 G N -0.102 107.998 108.800 -1.167 0.000 2.423 193 G HA2 0.140 4.100 3.960 -0.000 0.000 0.684 193 G HA3 0.140 4.100 3.960 -0.000 0.000 0.684 193 G C -3.535 171.109 174.900 -0.427 0.000 1.309 193 G CA -0.422 44.250 45.100 -0.715 0.000 0.950 193 G HN 0.173 nan 8.290 nan 0.000 0.587 194 P HA 0.629 nan 4.420 nan 0.000 0.277 194 P C 0.358 177.549 177.300 -0.181 0.000 1.240 194 P CA 0.910 63.959 63.100 -0.085 0.000 0.798 194 P CB 1.923 33.630 31.700 0.012 0.000 0.979 195 A N 1.425 124.072 122.820 -0.290 0.000 1.560 195 A HA 0.077 4.397 4.320 -0.000 0.000 0.162 195 A C 1.848 179.086 177.584 -0.576 0.000 1.499 195 A CA 0.188 51.812 52.037 -0.688 0.000 2.670 195 A CB -0.966 17.415 19.000 -1.031 0.000 2.896 195 A HN 0.653 nan 8.150 nan 0.000 1.269 196 H N 1.376 120.033 119.070 -0.689 0.000 2.387 196 H HA 0.002 4.558 4.556 -0.000 0.000 0.299 196 H C 0.590 175.894 175.328 -0.040 0.000 1.090 196 H CA 2.422 58.384 56.048 -0.143 0.000 1.332 196 H CB 0.077 29.771 29.762 -0.114 0.000 1.386 196 H HN 0.658 nan 8.280 nan 0.000 0.516 197 T N -3.556 110.870 114.554 -0.214 0.000 2.864 197 T HA 0.300 4.650 4.350 -0.000 0.000 0.289 197 T C -2.241 172.433 174.700 -0.043 0.000 1.082 197 T CA -1.771 60.247 62.100 -0.137 0.000 1.009 197 T CB 2.135 70.882 68.868 -0.203 0.000 1.234 197 T HN -0.182 nan 8.240 nan 0.000 0.526 198 P HA 0.011 nan 4.420 nan 0.000 0.222 198 P C 0.844 178.212 177.300 0.113 0.000 1.147 198 P CA 0.991 64.128 63.100 0.062 0.000 0.790 198 P CB 0.054 31.790 31.700 0.061 0.000 0.780 199 D N -2.152 118.302 120.400 0.089 0.000 2.449 199 D HA 0.067 4.707 4.640 -0.000 0.000 0.210 199 D C 1.032 177.380 176.300 0.080 0.000 1.094 199 D CA -0.030 54.046 54.000 0.126 0.000 0.846 199 D CB -0.728 40.130 40.800 0.097 0.000 1.003 199 D HN -0.076 nan 8.370 nan 0.000 0.504 200 G N 1.899 110.669 108.800 -0.051 0.000 2.321 200 G HA2 0.362 4.322 3.960 -0.000 0.000 0.237 200 G HA3 0.362 4.322 3.960 -0.000 0.000 0.237 200 G C 0.498 175.242 174.900 -0.259 0.000 1.282 200 G CA -0.202 44.784 45.100 -0.190 0.000 0.886 200 G HN 0.444 nan 8.290 nan 0.000 0.528 201 I N -0.862 119.535 120.570 -0.289 0.000 2.750 201 I HA 0.775 4.945 4.170 -0.000 0.000 0.308 201 I C -0.817 174.928 176.117 -0.621 0.000 1.016 201 I CA -1.391 59.710 61.300 -0.330 0.000 1.098 201 I CB 1.921 39.852 38.000 -0.116 0.000 1.279 201 I HN 0.241 nan 8.210 nan 0.000 0.454 202 F N 2.548 122.121 119.950 -0.628 0.000 2.399 202 F HA 0.674 5.201 4.527 -0.000 0.000 0.328 202 F C 0.003 175.429 175.800 -0.624 0.000 1.084 202 F CA -0.731 56.840 58.000 -0.715 0.000 1.053 202 F CB 1.945 40.249 39.000 -1.161 0.000 1.209 202 F HN 0.115 nan 8.300 nan 0.000 0.502 203 V N 2.561 122.421 119.914 -0.090 0.000 2.531 203 V HA 0.304 4.424 4.120 -0.000 0.000 0.301 203 V C -1.456 174.645 176.094 0.011 0.000 1.034 203 V CA -0.946 61.284 62.300 -0.117 0.000 0.865 203 V CB 1.631 33.383 31.823 -0.119 0.000 0.995 203 V HN 0.587 nan 8.190 nan 0.000 0.424 204 Y N 5.233 125.410 120.300 -0.205 0.000 2.429 204 Y HA 0.812 5.362 4.550 -0.000 0.000 0.342 204 Y C -1.131 174.561 175.900 -0.347 0.000 1.004 204 Y CA -1.543 56.520 58.100 -0.061 0.000 1.075 204 Y CB 1.640 40.190 38.460 0.150 0.000 1.214 204 Y HN 0.512 nan 8.280 nan 0.000 0.455 210 D N 1.129 121.505 120.400 -0.041 0.000 2.144 210 D HA -0.043 4.596 4.640 -0.000 0.000 0.199 210 D C 0.626 176.941 176.300 0.026 0.000 0.984 210 D CA 1.387 55.403 54.000 0.025 0.000 0.834 210 D CB 0.304 41.149 40.800 0.075 0.000 0.955 210 D HN 0.497 nan 8.370 nan 0.000 0.465 216 V N 1.478 121.491 119.914 0.166 0.000 2.459 216 V HA 0.546 4.666 4.120 -0.000 0.000 0.295 216 V C -0.582 175.797 176.094 0.476 0.000 1.029 216 V CA -0.812 61.641 62.300 0.256 0.000 0.874 216 V CB 1.987 33.882 31.823 0.121 0.000 0.985 216 V HN 0.316 nan 8.190 nan 0.000 0.438 217 L N 5.214 126.707 121.223 0.450 0.000 2.341 217 L HA 0.613 4.953 4.340 -0.000 0.000 0.278 217 L C -1.250 175.891 176.870 0.452 0.000 1.005 217 L CA -0.322 54.812 54.840 0.490 0.000 0.818 217 L CB 1.455 43.733 42.059 0.365 0.000 1.259 217 L HN 0.650 nan 8.230 nan 0.000 0.418 218 Y N 3.244 123.733 120.300 0.315 0.000 2.352 218 Y HA 0.640 5.190 4.550 -0.000 0.000 0.339 218 Y C 0.615 176.590 175.900 0.125 0.000 0.992 218 Y CA -0.604 57.617 58.100 0.201 0.000 1.100 218 Y CB 2.317 40.913 38.460 0.227 0.000 1.192 218 Y HN 0.642 nan 8.280 nan 0.000 0.458 219 G N 2.853 111.374 108.800 -0.465 0.000 3.651 219 G HA2 0.411 4.371 3.960 -0.000 0.000 0.279 219 G HA3 0.411 4.371 3.960 -0.000 0.000 0.279 219 G C 0.760 175.109 174.900 -0.920 0.000 1.024 219 G CA 0.167 44.892 45.100 -0.625 0.000 0.813 219 G HN 1.329 nan 8.290 nan 0.000 0.518 220 G N 0.404 108.296 108.800 -1.512 0.000 2.672 220 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.324 220 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.324 220 G C 1.431 175.956 174.900 -0.625 0.000 1.286 220 G CA 0.900 45.381 45.100 -1.031 0.000 1.004 220 G HN 0.669 nan 8.290 nan 0.000 0.548 221 C N 1.019 120.014 119.300 -0.508 0.000 2.472 221 C HA 0.224 4.684 4.460 -0.000 0.000 0.278 221 C C 2.928 177.627 174.990 -0.485 0.000 1.447 221 C CA 0.911 59.639 59.018 -0.483 0.000 1.773 221 C CB -1.742 25.496 27.740 -0.836 0.000 1.793 221 C HN 0.444 nan 8.230 nan 0.000 0.544 222 I N 0.142 120.433 120.570 -0.464 0.000 2.353 222 I HA -0.049 4.121 4.170 -0.000 0.000 0.248 222 I C 0.641 176.562 176.117 -0.327 0.000 1.119 222 I CA 1.280 62.369 61.300 -0.351 0.000 1.417 222 I CB -0.080 37.636 38.000 -0.473 0.000 1.078 222 I HN 0.214 nan 8.210 nan 0.000 0.421 223 L N 1.941 122.986 121.223 -0.296 0.000 2.341 223 L HA 0.494 4.834 4.340 -0.000 0.000 0.278 223 L C -0.444 176.331 176.870 -0.160 0.000 1.005 223 L CA -0.478 54.236 54.840 -0.210 0.000 0.818 223 L CB 1.548 43.579 42.059 -0.047 0.000 1.259 223 L HN 0.117 nan 8.230 nan 0.000 0.418 224 K N 1.246 121.596 120.400 -0.084 0.000 2.755 224 K HA 0.316 4.636 4.320 -0.000 0.000 0.294 224 K C -0.495 176.211 176.600 0.177 0.000 1.060 224 K CA -0.842 55.468 56.287 0.040 0.000 0.845 224 K CB 1.461 34.019 32.500 0.095 0.000 1.539 224 K HN 0.361 nan 8.250 nan 0.000 0.379 225 E N 0.524 120.818 120.200 0.156 0.000 2.140 225 E HA 0.065 4.415 4.350 -0.000 0.000 0.191 225 E C -0.114 176.699 176.600 0.354 0.000 0.973 225 E CA 0.760 57.267 56.400 0.178 0.000 0.829 225 E CB 0.371 30.127 29.700 0.093 0.000 0.781 225 E HN 0.257 nan 8.360 nan 0.000 0.466 232 G N 0.658 109.540 108.800 0.136 0.000 2.760 232 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.246 232 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.246 232 G C 0.018 174.992 174.900 0.124 0.000 1.359 232 G CA 0.053 45.238 45.100 0.142 0.000 0.861 232 G HN 0.363 nan 8.290 nan 0.000 0.541 233 N N -0.081 118.704 118.700 0.140 0.000 2.373 233 N HA 0.166 4.905 4.740 -0.000 0.000 0.181 233 N C 1.573 177.146 175.510 0.105 0.000 1.082 233 N CA 0.879 53.997 53.050 0.113 0.000 0.885 233 N CB -0.048 38.514 38.487 0.124 0.000 0.977 233 N HN 0.954 nan 8.380 nan 0.000 0.462 234 L N 0.189 121.502 121.223 0.150 0.000 4.089 234 L HA -0.262 4.077 4.340 -0.000 0.000 0.408 234 L C 0.978 177.858 176.870 0.017 0.000 1.184 234 L CA -0.067 54.851 54.840 0.131 0.000 0.947 234 L CB -2.375 39.751 42.059 0.112 0.000 2.066 234 L HN -0.009 nan 8.230 nan 0.000 0.851 235 S N -0.815 114.838 115.700 -0.079 0.000 2.419 235 S HA -0.025 4.445 4.470 -0.000 0.000 0.233 235 S C 1.160 175.362 174.600 -0.664 0.000 1.016 235 S CA 1.781 59.734 58.200 -0.412 0.000 0.974 235 S CB -0.184 62.603 63.200 -0.688 0.000 0.786 235 S HN 0.573 nan 8.310 nan 0.000 0.492 236 F N 0.756 120.609 119.950 -0.162 0.000 2.682 236 F HA 0.504 5.031 4.527 -0.000 0.000 0.308 236 F C 0.970 176.707 175.800 -0.104 0.000 1.093 236 F CA -0.605 57.314 58.000 -0.135 0.000 1.244 236 F CB -0.018 38.905 39.000 -0.128 0.000 1.052 236 F HN 0.029 nan 8.300 nan 0.000 0.573 237 A N 0.149 123.006 122.820 0.061 0.000 2.322 237 A HA 0.305 4.625 4.320 -0.000 0.000 0.269 237 A C -0.318 177.327 177.584 0.103 0.000 1.094 237 A CA -0.287 51.813 52.037 0.105 0.000 0.807 237 A CB 0.187 19.337 19.000 0.251 0.000 1.047 237 A HN 0.086 nan 8.150 nan 0.000 0.487 238 D N 2.466 122.932 120.400 0.110 0.000 2.467 238 D HA 0.293 4.933 4.640 -0.000 0.000 0.220 238 D C 0.983 177.387 176.300 0.175 0.000 1.103 238 D CA -0.263 53.799 54.000 0.102 0.000 0.886 238 D CB 0.922 41.761 40.800 0.064 0.000 1.025 238 D HN 0.084 nan 8.370 nan 0.000 0.514 239 V N 4.457 124.463 119.914 0.154 0.000 2.343 239 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 239 V C 2.391 178.569 176.094 0.140 0.000 1.051 239 V CA 1.529 63.926 62.300 0.162 0.000 1.036 239 V CB -0.228 31.645 31.823 0.084 0.000 0.654 239 V HN 0.490 nan 8.190 nan 0.000 0.451 240 K N -0.014 120.445 120.400 0.098 0.000 2.155 240 K HA 0.004 4.324 4.320 -0.000 0.000 0.203 240 K C 2.216 178.875 176.600 0.098 0.000 1.052 240 K CA 1.242 57.576 56.287 0.079 0.000 0.948 240 K CB -0.281 32.250 32.500 0.052 0.000 0.728 240 K HN 0.466 nan 8.250 nan 0.000 0.448 241 A N 0.300 123.184 122.820 0.107 0.000 2.016 241 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 241 A C 1.817 179.486 177.584 0.141 0.000 1.162 241 A CA 0.775 52.868 52.037 0.094 0.000 0.662 241 A CB -0.530 18.506 19.000 0.060 0.000 0.812 241 A HN 0.271 nan 8.150 nan 0.000 0.450 242 Y N 1.522 121.858 120.300 0.061 0.000 2.040 242 Y HA -0.184 4.366 4.550 -0.000 0.000 0.275 242 Y C -0.401 175.554 175.900 0.092 0.000 1.171 242 Y CA 2.444 60.598 58.100 0.090 0.000 1.123 242 Y CB -1.068 37.470 38.460 0.131 0.000 0.963 242 Y HN 0.310 nan 8.280 nan 0.000 0.493 243 P HA -0.151 nan 4.420 nan 0.000 0.221 243 P C 0.958 178.335 177.300 0.129 0.000 1.150 243 P CA 1.792 65.004 63.100 0.187 0.000 0.800 243 P CB -0.124 31.636 31.700 0.100 0.000 0.787 244 Q N -0.678 119.186 119.800 0.106 0.000 2.119 244 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 244 Q C 2.190 178.219 176.000 0.048 0.000 0.972 244 Q CA 1.669 57.509 55.803 0.062 0.000 0.847 244 Q CB -0.838 27.930 28.738 0.050 0.000 0.903 244 Q HN 0.219 nan 8.270 nan 0.000 0.433 245 T N 1.376 115.966 114.554 0.059 0.000 2.777 245 T HA -0.066 4.283 4.350 -0.000 0.000 0.266 245 T C 1.809 176.547 174.700 0.064 0.000 1.040 245 T CA 0.834 62.955 62.100 0.034 0.000 1.141 245 T CB -0.143 68.724 68.868 -0.001 0.000 0.868 245 T HN 0.179 nan 8.240 nan 0.000 0.444 246 L N 0.774 122.075 121.223 0.129 0.000 2.131 246 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 246 L C 2.800 179.688 176.870 0.030 0.000 1.092 246 L CA 1.080 55.986 54.840 0.110 0.000 0.759 246 L CB -0.513 41.662 42.059 0.193 0.000 0.903 246 L HN 0.193 nan 8.230 nan 0.000 0.435 247 E N 0.241 120.461 120.200 0.033 0.000 2.152 247 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 247 E C 2.296 178.881 176.600 -0.026 0.000 0.983 247 E CA 0.711 57.113 56.400 0.004 0.000 0.818 247 E CB -0.049 29.660 29.700 0.014 0.000 0.758 247 E HN 0.464 nan 8.360 nan 0.000 0.467 248 R N 0.480 120.964 120.500 -0.027 0.000 2.096 248 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 248 R C 2.486 178.729 176.300 -0.096 0.000 1.127 248 R CA 0.841 56.911 56.100 -0.051 0.000 0.968 248 R CB -0.385 29.892 30.300 -0.038 0.000 0.861 248 R HN 0.085 nan 8.270 nan 0.000 0.440 249 L N 1.643 122.791 121.223 -0.125 0.000 1.994 249 L HA -0.183 4.156 4.340 -0.000 0.000 0.208 249 L C 1.735 178.493 176.870 -0.186 0.000 1.071 249 L CA 1.899 56.606 54.840 -0.222 0.000 0.745 249 L CB -0.255 41.565 42.059 -0.398 0.000 0.892 249 L HN -0.055 nan 8.230 nan 0.000 0.431 250 K N -0.338 119.990 120.400 -0.121 0.000 2.147 250 K HA -0.062 4.257 4.320 -0.000 0.000 0.205 250 K C 1.979 178.521 176.600 -0.097 0.000 1.049 250 K CA 1.130 57.361 56.287 -0.093 0.000 0.936 250 K CB -0.363 32.109 32.500 -0.047 0.000 0.722 250 K HN 0.514 nan 8.250 nan 0.000 0.446 251 A N 1.011 123.775 122.820 -0.094 0.000 2.121 251 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 251 A C 1.933 179.447 177.584 -0.118 0.000 1.154 251 A CA 0.993 52.978 52.037 -0.086 0.000 0.679 251 A CB -0.445 18.514 19.000 -0.067 0.000 0.795 251 A HN 0.203 nan 8.150 nan 0.000 0.458 252 M N -0.908 118.590 119.600 -0.169 0.000 2.374 252 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 252 M C 0.179 176.358 176.300 -0.202 0.000 1.067 252 M CA 0.765 55.930 55.300 -0.225 0.000 1.103 252 M CB -0.055 32.329 32.600 -0.360 0.000 1.402 252 M HN 0.131 nan 8.290 nan 0.000 0.444 253 K N 1.014 121.316 120.400 -0.162 0.000 3.035 253 K HA -0.152 4.167 4.320 -0.000 0.000 0.262 253 K C -0.767 175.745 176.600 -0.148 0.000 1.024 253 K CA 0.590 56.802 56.287 -0.124 0.000 0.748 253 K CB -2.686 29.761 32.500 -0.088 0.000 1.247 253 K HN 0.450 nan 8.250 nan 0.000 0.482 254 L N 1.317 122.399 121.223 -0.235 0.000 2.490 254 L HA 0.066 4.406 4.340 -0.000 0.000 0.274 254 L C -1.427 175.374 176.870 -0.114 0.000 1.201 254 L CA -1.595 53.060 54.840 -0.307 0.000 0.869 254 L CB -0.149 41.495 42.059 -0.692 0.000 1.123 254 L HN -0.115 nan 8.230 nan 0.000 0.484 255 P HA 0.208 nan 4.420 nan 0.000 0.264 255 P C -0.752 176.674 177.300 0.209 0.000 1.229 255 P CA 0.448 63.615 63.100 0.112 0.000 0.780 255 P CB 0.253 32.038 31.700 0.141 0.000 0.808 256 I N 3.812 124.468 120.570 0.143 0.000 2.478 256 I HA 0.245 4.415 4.170 -0.000 0.000 0.287 256 I C 1.009 177.203 176.117 0.129 0.000 1.042 256 I CA -0.509 60.901 61.300 0.184 0.000 1.067 256 I CB 2.411 40.497 38.000 0.144 0.000 1.233 256 I HN 0.200 nan 8.210 nan 0.000 0.431 257 K N 2.218 122.696 120.400 0.130 0.000 2.276 257 K HA 0.224 4.544 4.320 -0.000 0.000 0.198 257 K C 0.021 176.677 176.600 0.093 0.000 1.052 257 K CA 0.706 57.048 56.287 0.091 0.000 0.984 257 K CB 0.594 33.136 32.500 0.070 0.000 0.836 257 K HN 0.496 nan 8.250 nan 0.000 0.490 258 T N 0.956 115.581 114.554 0.118 0.000 2.921 258 T HA 0.370 4.720 4.350 -0.000 0.000 0.297 258 T C -1.224 173.576 174.700 0.165 0.000 1.013 258 T CA -0.602 61.569 62.100 0.118 0.000 0.990 258 T CB 2.447 71.364 68.868 0.083 0.000 1.023 258 T HN -0.284 nan 8.240 nan 0.000 0.447 259 V N 4.569 124.588 119.914 0.175 0.000 2.448 259 V HA 0.481 4.601 4.120 -0.000 0.000 0.295 259 V C -0.475 175.747 176.094 0.213 0.000 1.025 259 V CA -0.953 61.467 62.300 0.199 0.000 0.859 259 V CB 1.624 33.548 31.823 0.169 0.000 0.988 259 V HN 0.724 nan 8.190 nan 0.000 0.431 260 I N 4.390 125.103 120.570 0.239 0.000 2.297 260 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 260 I C 1.038 177.288 176.117 0.222 0.000 1.033 260 I CA 0.104 61.556 61.300 0.253 0.000 1.253 260 I CB 0.935 39.115 38.000 0.299 0.000 1.396 260 I HN 0.706 nan 8.210 nan 0.000 0.476 261 G N 3.948 112.857 108.800 0.183 0.000 2.442 261 G HA2 0.349 4.308 3.960 -0.000 0.000 0.249 261 G HA3 0.349 4.308 3.960 -0.000 0.000 0.249 261 G C 0.929 175.861 174.900 0.054 0.000 1.263 261 G CA -0.254 44.892 45.100 0.076 0.000 0.846 261 G HN 0.813 nan 8.290 nan 0.000 0.555 262 G N 0.017 108.760 108.800 -0.095 0.000 2.712 262 G HA2 0.191 4.150 3.960 -0.000 0.000 0.212 262 G HA3 0.191 4.150 3.960 -0.000 0.000 0.212 262 G C 0.597 175.220 174.900 -0.462 0.000 1.142 262 G CA 0.220 45.182 45.100 -0.230 0.000 0.789 262 G HN 0.616 nan 8.290 nan 0.000 0.535 263 H N -0.798 118.288 119.070 0.026 0.000 2.960 263 H HA 0.264 4.820 4.556 -0.000 0.000 0.338 263 H C -0.152 175.238 175.328 0.103 0.000 1.261 263 H CA -0.370 55.723 56.048 0.074 0.000 1.136 263 H CB 1.591 31.392 29.762 0.064 0.000 1.875 263 H HN 0.046 nan 8.280 nan 0.000 0.550 264 D N -0.314 120.245 120.400 0.264 0.000 3.582 264 D HA -0.178 4.462 4.640 -0.000 0.000 0.258 264 D C -0.378 176.031 176.300 0.182 0.000 1.930 264 D CA 0.712 54.832 54.000 0.200 0.000 1.144 264 D CB -0.854 40.059 40.800 0.188 0.000 0.858 264 D HN 0.400 nan 8.370 nan 0.000 1.045 265 S N 2.198 118.010 115.700 0.187 0.000 2.505 265 S HA 0.241 4.710 4.470 -0.000 0.000 0.276 265 S C -1.095 173.618 174.600 0.189 0.000 1.274 265 S CA -0.882 57.404 58.200 0.144 0.000 1.053 265 S CB 1.554 64.802 63.200 0.080 0.000 0.919 265 S HN 0.301 nan 8.310 nan 0.000 0.490 266 P HA -0.019 nan 4.420 nan 0.000 0.217 266 P C 0.317 177.722 177.300 0.174 0.000 1.151 266 P CA 0.743 63.943 63.100 0.165 0.000 0.828 266 P CB 0.163 31.928 31.700 0.107 0.000 0.788 290 G N 0.088 108.994 108.800 0.178 0.000 2.568 290 G HA2 0.308 4.268 3.960 -0.000 0.000 0.293 290 G HA3 0.308 4.268 3.960 -0.000 0.000 0.293 290 G C -1.654 173.323 174.900 0.128 0.000 1.347 290 G CA -1.205 43.969 45.100 0.124 0.000 1.039 290 G HN 0.257 nan 8.290 nan 0.000 0.523 291 P HA -0.091 nan 4.420 nan 0.000 0.221 291 P C 1.411 178.762 177.300 0.085 0.000 1.145 291 P CA 1.071 64.225 63.100 0.090 0.000 0.795 291 P CB 0.147 31.889 31.700 0.070 0.000 0.775 292 E N -0.082 120.171 120.200 0.087 0.000 2.409 292 E HA -0.127 4.223 4.350 -0.000 0.000 0.198 292 E C 1.866 178.527 176.600 0.102 0.000 1.024 292 E CA 0.396 56.849 56.400 0.090 0.000 0.861 292 E CB -1.240 28.512 29.700 0.086 0.000 0.788 292 E HN 0.225 nan 8.360 nan 0.000 0.521 293 L N 1.112 122.380 121.223 0.076 0.000 2.127 293 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 293 L C 2.229 179.176 176.870 0.129 0.000 1.089 293 L CA 1.281 56.133 54.840 0.021 0.000 0.757 293 L CB -0.329 41.668 42.059 -0.103 0.000 0.899 293 L HN 0.032 nan 8.230 nan 0.000 0.434 294 I N -0.630 120.013 120.570 0.122 0.000 2.142 294 I HA -0.309 3.861 4.170 -0.000 0.000 0.240 294 I C 2.059 178.268 176.117 0.153 0.000 1.078 294 I CA 1.656 63.041 61.300 0.143 0.000 1.343 294 I CB -0.635 37.423 38.000 0.097 0.000 1.046 294 I HN 0.295 nan 8.210 nan 0.000 0.405 295 D N -0.408 120.065 120.400 0.120 0.000 2.144 295 D HA -0.246 4.394 4.640 -0.000 0.000 0.199 295 D C 1.936 178.299 176.300 0.105 0.000 0.984 295 D CA 1.700 55.757 54.000 0.096 0.000 0.834 295 D CB -0.345 40.499 40.800 0.074 0.000 0.955 295 D HN 0.530 nan 8.370 nan 0.000 0.465 296 H N -0.243 118.851 119.070 0.041 0.000 2.293 296 H HA -0.203 4.353 4.556 -0.000 0.000 0.300 296 H C 2.077 177.406 175.328 0.002 0.000 1.082 296 H CA 1.680 57.739 56.048 0.018 0.000 1.308 296 H CB -0.335 29.438 29.762 0.019 0.000 1.375 296 H HN 0.097 nan 8.280 nan 0.000 0.495 297 Y N 0.976 121.318 120.300 0.069 0.000 2.242 297 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 297 Y C 2.702 178.541 175.900 -0.102 0.000 1.137 297 Y CA 1.781 59.864 58.100 -0.028 0.000 1.181 297 Y CB -0.114 38.378 38.460 0.053 0.000 0.989 297 Y HN 0.425 nan 8.280 nan 0.000 0.527 298 E N -0.132 120.114 120.200 0.077 0.000 2.085 298 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 298 E C 2.242 178.775 176.600 -0.112 0.000 0.994 298 E CA 1.242 57.653 56.400 0.018 0.000 0.801 298 E CB -0.277 29.463 29.700 0.068 0.000 0.743 298 E HN 0.538 nan 8.360 nan 0.000 0.453 299 A N 0.889 123.626 122.820 -0.137 0.000 1.898 299 A HA -0.134 4.185 4.320 -0.000 0.000 0.216 299 A C 2.204 179.637 177.584 -0.252 0.000 1.181 299 A CA 1.051 52.990 52.037 -0.164 0.000 0.620 299 A CB -0.593 18.321 19.000 -0.144 0.000 0.819 299 A HN 0.296 nan 8.150 nan 0.000 0.442 300 L N -1.190 119.792 121.223 -0.401 0.000 2.017 300 L HA -0.171 4.168 4.340 -0.000 0.000 0.208 300 L C 2.486 179.093 176.870 -0.437 0.000 1.073 300 L CA 1.387 55.947 54.840 -0.468 0.000 0.745 300 L CB -0.449 41.205 42.059 -0.675 0.000 0.894 300 L HN 0.426 nan 8.230 nan 0.000 0.432 301 I N -0.249 120.003 120.570 -0.530 0.000 2.546 301 I HA -0.195 3.975 4.170 -0.000 0.000 0.255 301 I C 2.256 178.252 176.117 -0.202 0.000 1.163 301 I CA 1.444 62.502 61.300 -0.402 0.000 1.457 301 I CB -0.239 37.452 38.000 -0.514 0.000 1.092 301 I HN 0.064 nan 8.210 nan 0.000 0.434 302 K N 0.134 120.436 120.400 -0.163 0.000 2.365 302 K HA 0.100 4.420 4.320 -0.000 0.000 0.199 302 K C 1.630 178.178 176.600 -0.087 0.000 1.045 302 K CA 0.899 57.133 56.287 -0.089 0.000 0.962 302 K CB -0.047 32.414 32.500 -0.065 0.000 0.759 302 K HN 0.369 nan 8.250 nan 0.000 0.469 303 A N 0.756 123.505 122.820 -0.118 0.000 2.308 303 A HA 0.354 4.674 4.320 -0.000 0.000 0.217 303 A C 0.673 178.202 177.584 -0.092 0.000 1.216 303 A CA -0.153 51.826 52.037 -0.097 0.000 0.864 303 A CB 0.131 19.066 19.000 -0.108 0.000 0.902 303 A HN 0.211 nan 8.150 nan 0.000 0.499 304 A N 1.144 123.903 122.820 -0.102 0.000 2.287 304 A HA 0.611 4.931 4.320 -0.000 0.000 0.273 304 A C -2.447 175.108 177.584 -0.048 0.000 1.091 304 A CA -1.559 50.428 52.037 -0.083 0.000 0.817 304 A CB -0.193 18.747 19.000 -0.100 0.000 1.069 304 A HN 0.214 nan 8.150 nan 0.000 0.492 305 P HA 0.373 nan 4.420 nan 0.000 0.268 305 P C 0.174 177.468 177.300 -0.010 0.000 1.204 305 P CA 1.590 64.679 63.100 -0.019 0.000 0.768 305 P CB 0.627 32.318 31.700 -0.015 0.000 0.842 306 Q N 0.492 120.288 119.800 -0.006 0.000 2.429 306 Q HA -0.230 4.110 4.340 -0.000 0.000 0.232 306 Q C 1.077 177.081 176.000 0.007 0.000 0.724 306 Q CA 1.720 57.525 55.803 0.003 0.000 1.287 306 Q CB -3.373 25.370 28.738 0.008 0.000 1.429 306 Q HN 0.684 nan 8.270 nan 0.000 0.721 307 S N -2.676 113.023 115.700 -0.002 0.000 2.528 307 S HA 0.662 5.132 4.470 -0.000 0.000 0.219 307 S C 1.145 175.745 174.600 0.001 0.000 0.985 307 S CA 1.474 59.674 58.200 -0.001 0.000 0.914 307 S CB 0.248 63.435 63.200 -0.021 0.000 0.776 307 S HN 2.518 nan 8.310 nan 0.000 0.526 308 S N 0.000 115.699 115.700 -0.001 0.000 2.498 308 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 308 S CA 0.000 nan 58.200 nan 0.000 1.107 308 S CB 0.000 nan 63.200 nan 0.000 0.593 308 S HN 0.000 nan 8.310 nan 0.000 0.517