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 3iog_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 IKAAPQS 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 0.014 0.000 0.836 41 A CB 0.000 19.024 19.000 0.040 0.000 0.831 42 G N -0.268 108.526 108.800 -0.010 0.000 2.432 42 G HA2 0.244 4.204 3.960 -0.000 0.000 0.219 42 G HA3 0.244 4.204 3.960 -0.000 0.000 0.219 42 G C 0.615 175.591 174.900 0.127 0.000 1.135 42 G CA 1.698 46.756 45.100 -0.071 0.000 0.767 42 G HN 1.137 nan 8.290 nan 0.000 0.550 43 M N 0.585 120.296 119.600 0.185 0.000 2.433 43 M HA 0.484 4.964 4.480 -0.000 0.000 0.290 43 M C -1.310 175.076 176.300 0.143 0.000 1.173 43 M CA -0.628 54.796 55.300 0.207 0.000 0.905 43 M CB 2.351 35.104 32.600 0.255 0.000 1.692 43 M HN 0.109 nan 8.290 nan 0.000 0.462 44 S N 3.541 119.321 115.700 0.133 0.000 2.566 44 S HA 0.861 5.331 4.470 -0.000 0.000 0.298 44 S C -1.427 173.253 174.600 0.134 0.000 1.083 44 S CA -0.876 57.394 58.200 0.116 0.000 0.978 44 S CB 2.208 65.461 63.200 0.090 0.000 1.073 44 S HN 0.762 nan 8.310 nan 0.000 0.491 45 L N 2.220 123.534 121.223 0.151 0.000 2.406 45 L HA 0.726 5.066 4.340 -0.000 0.000 0.270 45 L C -0.719 176.307 176.870 0.260 0.000 0.982 45 L CA 0.200 55.167 54.840 0.213 0.000 0.843 45 L CB 1.631 43.825 42.059 0.226 0.000 1.225 45 L HN 1.103 nan 8.230 nan 0.000 0.412 46 T N 0.998 115.684 114.554 0.221 0.000 2.916 46 T HA 0.392 4.742 4.350 -0.000 0.000 0.298 46 T C -0.504 174.062 174.700 -0.223 0.000 1.031 46 T CA -0.687 61.448 62.100 0.058 0.000 0.993 46 T CB 1.496 70.363 68.868 -0.001 0.000 1.045 46 T HN 0.706 nan 8.240 nan 0.000 0.454 47 Q N 1.998 121.390 119.800 -0.679 0.000 2.274 47 Q HA 0.235 4.575 4.340 -0.000 0.000 0.280 47 Q C 0.188 175.898 176.000 -0.483 0.000 1.047 47 Q CA -0.167 54.967 55.803 -1.115 0.000 0.907 47 Q CB 0.673 28.829 28.738 -0.970 0.000 1.171 47 Q HN 0.690 nan 8.270 nan 0.000 0.381 48 V N 2.321 122.002 119.914 -0.389 0.000 2.672 48 V HA 0.120 4.239 4.120 -0.000 0.000 0.242 48 V C 0.399 176.381 176.094 -0.187 0.000 1.059 48 V CA 0.798 62.968 62.300 -0.218 0.000 1.081 48 V CB 1.001 32.726 31.823 -0.163 0.000 0.752 48 V HN 0.727 nan 8.190 nan 0.000 0.472 49 S N -1.172 114.405 115.700 -0.205 0.000 2.616 49 S HA 0.519 4.988 4.470 -0.000 0.000 0.276 49 S C 0.151 174.676 174.600 -0.124 0.000 1.159 49 S CA 0.341 58.459 58.200 -0.137 0.000 1.000 49 S CB 0.781 63.931 63.200 -0.084 0.000 1.117 49 S HN 1.206 nan 8.310 nan 0.000 0.464 50 G N 6.453 115.192 108.800 -0.101 0.000 2.660 50 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.321 50 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.321 50 G C -1.616 173.271 174.900 -0.022 0.000 1.246 50 G CA 0.485 45.551 45.100 -0.057 0.000 1.000 50 G HN 0.680 nan 8.290 nan 0.000 0.550 51 P HA 0.266 nan 4.420 nan 0.000 0.249 51 P C 0.295 177.574 177.300 -0.034 0.000 1.229 51 P CA 0.475 63.519 63.100 -0.093 0.000 0.788 51 P CB 0.127 31.509 31.700 -0.529 0.000 1.072 52 V N 1.145 121.028 119.914 -0.050 0.000 2.383 52 V HA 0.233 4.353 4.120 -0.000 0.000 0.275 52 V C -0.194 175.896 176.094 -0.007 0.000 1.036 52 V CA -0.388 61.839 62.300 -0.122 0.000 0.889 52 V CB 0.005 31.601 31.823 -0.377 0.000 0.985 52 V HN 0.021 nan 8.190 nan 0.000 0.459 53 Y N 2.551 122.764 120.300 -0.145 0.000 2.524 53 Y HA 0.655 5.204 4.550 -0.001 0.000 0.344 53 Y C -0.027 175.812 175.900 -0.101 0.000 1.012 53 Y CA -1.044 57.025 58.100 -0.052 0.000 1.068 53 Y CB 2.378 40.904 38.460 0.110 0.000 1.249 53 Y HN 0.409 nan 8.280 nan 0.000 0.468 54 V N 3.883 123.835 119.914 0.064 0.000 2.483 54 V HA 0.535 4.655 4.120 -0.000 0.000 0.295 54 V C -1.091 175.048 176.094 0.074 0.000 1.035 54 V CA -0.621 61.691 62.300 0.019 0.000 0.896 54 V CB 1.515 33.338 31.823 0.001 0.000 0.986 54 V HN 0.538 nan 8.190 nan 0.000 0.447 55 V N 6.644 126.588 119.914 0.049 0.000 2.383 55 V HA 0.439 4.559 4.120 -0.000 0.000 0.275 55 V C 0.062 176.213 176.094 0.094 0.000 1.036 55 V CA -0.513 61.839 62.300 0.086 0.000 0.889 55 V CB 1.234 33.101 31.823 0.074 0.000 0.985 55 V HN 0.920 nan 8.190 nan 0.000 0.459 56 E N 3.259 123.529 120.200 0.116 0.000 2.055 56 E HA 0.246 4.596 4.350 -0.000 0.000 0.274 56 E C -0.933 175.774 176.600 0.179 0.000 0.949 56 E CA -0.444 56.036 56.400 0.133 0.000 0.775 56 E CB 1.256 31.024 29.700 0.113 0.000 1.097 56 E HN 0.640 nan 8.360 nan 0.000 0.404 57 D N 2.994 123.529 120.400 0.224 0.000 2.443 57 D HA 0.101 4.740 4.640 -0.000 0.000 0.221 57 D C -0.122 176.413 176.300 0.392 0.000 1.097 57 D CA -0.330 53.869 54.000 0.332 0.000 0.865 57 D CB 0.401 41.403 40.800 0.337 0.000 1.034 57 D HN 0.285 nan 8.370 nan 0.000 0.511 58 N N 2.495 121.388 118.700 0.321 0.000 2.398 58 N HA 0.019 4.758 4.740 -0.000 0.000 0.188 58 N C -0.249 175.329 175.510 0.114 0.000 1.122 58 N CA -0.183 52.980 53.050 0.189 0.000 0.866 58 N CB 0.146 38.670 38.487 0.062 0.000 0.970 58 N HN 0.419 nan 8.380 nan 0.000 0.462 59 Y N 0.828 121.195 120.300 0.111 0.000 2.497 59 Y HA 0.008 4.558 4.550 -0.000 0.000 0.334 59 Y C 0.276 176.092 175.900 -0.141 0.000 1.199 59 Y CA -0.176 57.841 58.100 -0.139 0.000 1.425 59 Y CB 0.023 38.399 38.460 -0.139 0.000 1.291 59 Y HN 0.030 nan 8.280 nan 0.000 0.562 68 Q N 2.839 122.899 119.800 0.433 0.000 2.283 68 Q HA 0.186 4.525 4.340 -0.000 0.000 0.301 68 Q C -0.225 176.094 176.000 0.532 0.000 1.063 68 Q CA 0.685 56.750 55.803 0.438 0.000 0.952 68 Q CB 0.715 29.622 28.738 0.282 0.000 1.166 68 Q HN 0.868 nan 8.270 nan 0.000 0.381 69 E N 3.092 123.541 120.200 0.415 0.000 2.266 69 E HA 0.445 4.795 4.350 -0.000 0.000 0.268 69 E C -1.414 175.227 176.600 0.069 0.000 0.879 69 E CA -0.900 55.573 56.400 0.121 0.000 0.762 69 E CB 1.221 30.857 29.700 -0.107 0.000 1.199 69 E HN 0.448 nan 8.360 nan 0.000 0.422 70 N N 1.554 120.246 118.700 -0.012 0.000 2.362 70 N HA 0.524 5.264 4.740 -0.000 0.000 0.298 70 N C -0.964 174.600 175.510 0.090 0.000 1.048 70 N CA -0.709 52.382 53.050 0.068 0.000 0.858 70 N CB 1.897 40.447 38.487 0.106 0.000 1.218 70 N HN 0.511 nan 8.380 nan 0.000 0.488 71 S N 0.904 116.604 115.700 -0.000 0.000 2.740 71 S HA 0.660 5.130 4.470 -0.000 0.000 0.300 71 S C -0.665 173.756 174.600 -0.299 0.000 1.147 71 S CA -0.680 57.416 58.200 -0.172 0.000 0.871 71 S CB 1.516 64.677 63.200 -0.065 0.000 1.173 71 S HN 0.357 nan 8.310 nan 0.000 0.510 72 M N 1.604 120.962 119.600 -0.403 0.000 2.591 72 M HA 0.640 5.120 4.480 -0.000 0.000 0.306 72 M C -1.260 174.937 176.300 -0.171 0.000 1.190 72 M CA -0.736 54.394 55.300 -0.285 0.000 0.889 72 M CB 1.443 33.857 32.600 -0.310 0.000 1.728 72 M HN 0.358 nan 8.290 nan 0.000 0.458 73 V N 1.624 121.461 119.914 -0.128 0.000 2.709 73 V HA 0.453 4.573 4.120 -0.000 0.000 0.308 73 V C -1.714 174.276 176.094 -0.173 0.000 1.062 73 V CA -0.772 61.396 62.300 -0.220 0.000 0.901 73 V CB 2.467 34.075 31.823 -0.358 0.000 1.003 73 V HN 0.805 nan 8.190 nan 0.000 0.425 74 Y N 4.122 124.242 120.300 -0.299 0.000 2.328 74 Y HA 0.632 5.182 4.550 -0.000 0.000 0.333 74 Y C -0.903 174.831 175.900 -0.278 0.000 0.958 74 Y CA -0.847 57.163 58.100 -0.151 0.000 1.167 74 Y CB 1.367 39.870 38.460 0.071 0.000 1.151 74 Y HN 0.563 nan 8.280 nan 0.000 0.470 75 F N 5.440 125.181 119.950 -0.348 0.000 2.377 75 F HA 0.458 4.985 4.527 -0.000 0.000 0.360 75 F C 0.912 176.581 175.800 -0.220 0.000 1.147 75 F CA -0.201 57.658 58.000 -0.235 0.000 1.170 75 F CB 0.482 39.312 39.000 -0.282 0.000 1.339 75 F HN 0.624 nan 8.300 nan 0.000 0.552 76 G N 0.977 109.882 108.800 0.175 0.000 2.531 76 G HA2 0.491 4.451 3.960 -0.000 0.000 0.313 76 G HA3 0.491 4.451 3.960 -0.000 0.000 0.313 76 G C 0.781 175.777 174.900 0.160 0.000 1.238 76 G CA -0.253 45.007 45.100 0.265 0.000 0.994 76 G HN 0.667 nan 8.290 nan 0.000 0.493 77 A N -0.455 122.453 122.820 0.147 0.000 1.902 77 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 77 A C 2.107 179.740 177.584 0.081 0.000 1.181 77 A CA 1.718 53.812 52.037 0.096 0.000 0.623 77 A CB -0.241 18.809 19.000 0.084 0.000 0.818 77 A HN 0.579 nan 8.150 nan 0.000 0.443 78 K N -1.669 118.781 120.400 0.083 0.000 2.356 78 K HA 0.361 4.681 4.320 -0.000 0.000 0.195 78 K C 0.766 177.405 176.600 0.065 0.000 1.037 78 K CA 0.482 56.807 56.287 0.063 0.000 1.014 78 K CB 0.400 32.931 32.500 0.052 0.000 0.815 78 K HN 0.538 nan 8.250 nan 0.000 0.507 79 G N 0.013 108.862 108.800 0.082 0.000 2.327 79 G HA2 0.152 4.112 3.960 -0.000 0.000 0.291 79 G HA3 0.152 4.112 3.960 -0.000 0.000 0.291 79 G C -1.811 173.127 174.900 0.064 0.000 1.290 79 G CA -0.990 44.152 45.100 0.071 0.000 0.857 79 G HN -0.149 nan 8.290 nan 0.000 0.520 80 V N 0.479 120.395 119.914 0.002 0.000 2.435 80 V HA 0.693 4.813 4.120 -0.000 0.000 0.290 80 V C 0.132 176.153 176.094 -0.121 0.000 1.030 80 V CA -0.433 61.800 62.300 -0.112 0.000 0.881 80 V CB 1.542 33.239 31.823 -0.209 0.000 0.983 80 V HN 0.816 nan 8.190 nan 0.000 0.445 81 T N 4.205 118.697 114.554 -0.102 0.000 2.771 81 T HA 0.550 4.900 4.350 -0.000 0.000 0.281 81 T C -0.307 174.280 174.700 -0.189 0.000 0.982 81 T CA -0.328 61.703 62.100 -0.114 0.000 0.978 81 T CB 1.518 70.369 68.868 -0.029 0.000 0.930 81 T HN 0.363 nan 8.240 nan 0.000 0.447 82 V N 4.003 123.740 119.914 -0.295 0.000 2.427 82 V HA 0.450 4.570 4.120 -0.000 0.000 0.286 82 V C -0.133 175.815 176.094 -0.244 0.000 1.034 82 V CA -0.725 61.367 62.300 -0.348 0.000 0.893 82 V CB 1.753 33.188 31.823 -0.647 0.000 0.982 82 V HN 0.695 nan 8.190 nan 0.000 0.452 83 V N 3.640 123.445 119.914 -0.181 0.000 2.326 83 V HA 0.857 4.977 4.120 -0.000 0.000 0.281 83 V C 0.459 176.472 176.094 -0.135 0.000 1.015 83 V CA 0.075 62.300 62.300 -0.127 0.000 0.823 83 V CB 0.683 32.447 31.823 -0.099 0.000 1.009 83 V HN 1.312 nan 8.190 nan 0.000 0.436 84 G N 3.988 112.760 108.800 -0.046 0.000 3.421 84 G HA2 0.223 4.183 3.960 -0.000 0.000 0.686 84 G HA3 0.223 4.183 3.960 -0.000 0.000 0.686 84 G C 0.383 175.288 174.900 0.007 0.000 1.056 84 G CA -0.101 45.003 45.100 0.008 0.000 0.891 84 G HN 1.359 nan 8.290 nan 0.000 0.514 85 A N 2.322 125.194 122.820 0.085 0.000 2.206 85 A HA 0.605 4.924 4.320 -0.000 0.000 0.211 85 A C 1.940 179.788 177.584 0.441 0.000 1.158 85 A CA 2.107 54.316 52.037 0.287 0.000 0.761 85 A CB -0.665 18.547 19.000 0.354 0.000 0.801 85 A HN 3.075 nan 8.150 nan 0.000 0.473 86 T N -6.054 108.636 114.554 0.227 0.000 0.541 86 T HA -0.273 4.077 4.350 -0.000 0.000 0.774 86 T C 0.395 175.250 174.700 0.259 0.000 0.992 86 T CA 0.755 62.972 62.100 0.195 0.000 4.077 86 T CB -1.603 67.415 68.868 0.249 0.000 2.303 86 T HN 0.535 nan 8.240 nan 0.000 0.398 87 W N 1.812 123.271 121.300 0.264 0.000 2.358 87 W HA 0.157 4.817 4.660 -0.000 0.000 0.303 87 W C 1.935 178.631 176.519 0.296 0.000 1.208 87 W CA 1.434 58.980 57.345 0.335 0.000 1.274 87 W CB -0.229 29.515 29.460 0.473 0.000 1.138 87 W HN 1.223 nan 8.180 nan 0.000 0.515 88 T N -6.270 108.522 114.554 0.396 0.000 2.816 88 T HA 0.284 4.634 4.350 -0.000 0.000 0.299 88 T C -2.401 172.323 174.700 0.040 0.000 1.230 88 T CA -1.719 60.483 62.100 0.169 0.000 1.007 88 T CB 1.782 70.671 68.868 0.034 0.000 1.289 88 T HN -0.473 nan 8.240 nan 0.000 0.508 89 P HA -0.022 nan 4.420 nan 0.000 0.218 89 P C 0.825 177.988 177.300 -0.227 0.000 1.148 89 P CA 1.020 64.070 63.100 -0.083 0.000 0.822 89 P CB -0.007 31.691 31.700 -0.005 0.000 0.784 90 D N -1.285 119.010 120.400 -0.175 0.000 2.117 90 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 90 D C 2.024 178.117 176.300 -0.344 0.000 0.982 90 D CA 1.998 55.855 54.000 -0.237 0.000 0.828 90 D CB -1.053 39.658 40.800 -0.148 0.000 0.967 90 D HN 0.252 nan 8.370 nan 0.000 0.464 91 T N -1.017 113.341 114.554 -0.325 0.000 2.867 91 T HA -0.008 4.341 4.350 -0.000 0.000 0.268 91 T C 2.088 176.648 174.700 -0.234 0.000 1.057 91 T CA 1.390 63.267 62.100 -0.373 0.000 1.136 91 T CB -0.303 68.427 68.868 -0.231 0.000 0.874 91 T HN 0.072 nan 8.240 nan 0.000 0.466 92 A N 1.991 124.640 122.820 -0.285 0.000 1.902 92 A HA -0.030 4.289 4.320 -0.000 0.000 0.217 92 A C 2.526 179.599 177.584 -0.851 0.000 1.181 92 A CA 1.708 53.455 52.037 -0.484 0.000 0.623 92 A CB -0.821 17.670 19.000 -0.848 0.000 0.818 92 A HN 0.558 nan 8.150 nan 0.000 0.443 93 R N -0.491 119.335 120.500 -1.123 0.000 2.081 93 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 93 R C 1.881 177.941 176.300 -0.400 0.000 1.131 93 R CA 1.539 56.972 56.100 -1.112 0.000 0.960 93 R CB -0.179 29.584 30.300 -0.896 0.000 0.856 93 R HN 0.461 nan 8.270 nan 0.000 0.436 94 E N 0.749 120.787 120.200 -0.271 0.000 2.077 94 E HA -0.208 4.141 4.350 -0.000 0.000 0.193 94 E C 1.939 178.548 176.600 0.015 0.000 0.989 94 E CA 0.879 57.225 56.400 -0.089 0.000 0.800 94 E CB -0.306 29.359 29.700 -0.058 0.000 0.746 94 E HN 0.263 nan 8.360 nan 0.000 0.452 95 L N 0.758 122.012 121.223 0.051 0.000 2.046 95 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 95 L C 2.353 179.397 176.870 0.290 0.000 1.077 95 L CA 1.941 56.901 54.840 0.200 0.000 0.747 95 L CB -0.733 41.517 42.059 0.318 0.000 0.896 95 L HN 0.236 nan 8.230 nan 0.000 0.432 96 H N -0.524 118.638 119.070 0.153 0.000 2.352 96 H HA -0.191 4.365 4.556 -0.000 0.000 0.299 96 H C 2.088 177.498 175.328 0.136 0.000 1.097 96 H CA 1.580 57.762 56.048 0.224 0.000 1.311 96 H CB 0.309 30.210 29.762 0.231 0.000 1.377 96 H HN 0.351 nan 8.280 nan 0.000 0.504 97 K N 0.228 120.660 120.400 0.053 0.000 2.063 97 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 97 K C 2.351 178.975 176.600 0.040 0.000 1.048 97 K CA 1.340 57.617 56.287 -0.017 0.000 0.928 97 K CB 0.023 32.512 32.500 -0.019 0.000 0.713 97 K HN 0.296 nan 8.250 nan 0.000 0.442 98 L N 0.572 121.852 121.223 0.095 0.000 2.056 98 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 98 L C 2.287 179.241 176.870 0.141 0.000 1.078 98 L CA 0.992 55.898 54.840 0.110 0.000 0.749 98 L CB -0.407 41.732 42.059 0.133 0.000 0.901 98 L HN 0.168 nan 8.230 nan 0.000 0.433 99 I N -0.444 120.252 120.570 0.210 0.000 2.208 99 I HA -0.250 3.919 4.170 -0.000 0.000 0.245 99 I C 1.528 177.773 176.117 0.214 0.000 1.097 99 I CA 1.149 62.624 61.300 0.291 0.000 1.363 99 I CB -0.232 37.968 38.000 0.333 0.000 1.051 99 I HN 0.216 nan 8.210 nan 0.000 0.413 103 V N -0.254 119.614 119.914 -0.077 0.000 2.922 103 V HA 0.216 4.335 4.120 -0.000 0.000 0.242 103 V C 0.494 176.440 176.094 -0.246 0.000 1.094 103 V CA 0.976 63.121 62.300 -0.259 0.000 1.106 103 V CB 1.384 32.847 31.823 -0.600 0.000 0.799 103 V HN 0.168 nan 8.190 nan 0.000 0.474 104 S N -0.391 115.265 115.700 -0.074 0.000 2.541 104 S HA 0.427 4.896 4.470 -0.000 0.000 0.271 104 S C 0.432 175.077 174.600 0.075 0.000 1.133 104 S CA -0.663 57.541 58.200 0.007 0.000 0.876 104 S CB 1.762 65.038 63.200 0.128 0.000 1.105 104 S HN 0.445 nan 8.310 nan 0.000 0.470 105 R N 2.433 122.966 120.500 0.056 0.000 2.317 105 R HA 0.331 4.671 4.340 -0.000 0.000 0.208 105 R C 0.316 176.669 176.300 0.088 0.000 0.914 105 R CA -0.156 55.983 56.100 0.065 0.000 1.060 105 R CB -0.104 30.219 30.300 0.038 0.000 1.015 105 R HN 0.338 nan 8.270 nan 0.000 0.498 109 V N 2.799 122.746 119.914 0.056 0.000 2.397 109 V HA 0.046 4.165 4.120 -0.000 0.000 0.262 109 V C 2.004 178.074 176.094 -0.040 0.000 1.047 109 V CA 0.068 62.354 62.300 -0.023 0.000 1.003 109 V CB 0.170 31.964 31.823 -0.049 0.000 1.037 109 V HN 0.478 nan 8.190 nan 0.000 0.480 110 L N 3.706 124.897 121.223 -0.053 0.000 2.102 110 L HA 0.181 4.521 4.340 -0.000 0.000 0.202 110 L C 1.050 177.881 176.870 -0.064 0.000 1.076 110 L CA 0.985 55.802 54.840 -0.039 0.000 0.761 110 L CB 0.047 42.094 42.059 -0.021 0.000 0.921 110 L HN 0.824 nan 8.230 nan 0.000 0.444 111 E N -0.803 119.329 120.200 -0.112 0.000 2.407 111 E HA 0.395 4.745 4.350 -0.000 0.000 0.279 111 E C -1.561 174.898 176.600 -0.235 0.000 1.012 111 E CA -0.609 55.714 56.400 -0.128 0.000 0.800 111 E CB 2.823 32.482 29.700 -0.068 0.000 1.276 111 E HN -0.207 nan 8.360 nan 0.000 0.452 112 V N 2.602 122.364 119.914 -0.253 0.000 2.588 112 V HA 0.509 4.629 4.120 -0.000 0.000 0.304 112 V C -0.992 175.004 176.094 -0.163 0.000 1.042 112 V CA -0.718 61.367 62.300 -0.357 0.000 0.877 112 V CB 1.295 32.702 31.823 -0.693 0.000 0.996 112 V HN 0.690 nan 8.190 nan 0.000 0.425 113 I N 6.043 126.552 120.570 -0.101 0.000 2.331 113 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 113 I C 0.244 176.373 176.117 0.020 0.000 0.998 113 I CA -0.192 61.117 61.300 0.016 0.000 1.267 113 I CB 1.264 39.317 38.000 0.088 0.000 1.386 113 I HN 0.629 nan 8.210 nan 0.000 0.476 114 N N 4.222 122.950 118.700 0.046 0.000 2.415 114 N HA 0.089 4.828 4.740 -0.000 0.000 0.246 114 N C 1.006 176.556 175.510 0.065 0.000 1.078 114 N CA -0.236 52.848 53.050 0.056 0.000 0.942 114 N CB 0.948 39.471 38.487 0.059 0.000 1.140 114 N HN 0.669 nan 8.380 nan 0.000 0.501 115 T N -1.212 113.366 114.554 0.040 0.000 3.055 115 T HA -0.063 4.287 4.350 -0.000 0.000 0.265 115 T C 0.523 175.189 174.700 -0.057 0.000 1.111 115 T CA 0.575 62.668 62.100 -0.012 0.000 1.118 115 T CB -0.322 68.519 68.868 -0.046 0.000 0.909 115 T HN 0.650 nan 8.240 nan 0.000 0.501 116 N N 0.110 118.790 118.700 -0.032 0.000 3.243 116 N HA 0.211 4.951 4.740 -0.000 0.000 0.280 116 N C 0.090 175.644 175.510 0.074 0.000 1.545 116 N CA -0.922 52.118 53.050 -0.016 0.000 0.854 116 N CB 0.202 38.582 38.487 -0.178 0.000 1.612 116 N HN 0.176 nan 8.380 nan 0.000 0.577 117 Y N -2.186 118.133 120.300 0.033 0.000 2.490 117 Y HA 0.421 4.971 4.550 -0.000 0.000 0.281 117 Y C 0.120 176.234 175.900 0.357 0.000 1.174 117 Y CA -0.451 57.750 58.100 0.169 0.000 1.295 117 Y CB -0.478 38.070 38.460 0.146 0.000 1.062 117 Y HN 0.375 nan 8.280 nan 0.000 0.522 118 H N 0.870 119.693 119.070 -0.411 0.000 2.603 118 H HA 0.038 4.594 4.556 -0.000 0.000 0.370 118 H C 1.161 176.486 175.328 -0.005 0.000 1.225 118 H CA 0.242 56.061 56.048 -0.381 0.000 1.410 118 H CB 1.494 30.990 29.762 -0.443 0.000 1.495 118 H HN 0.343 nan 8.280 nan 0.000 0.602 119 T N -1.349 113.213 114.554 0.014 0.000 2.803 119 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 119 T C 1.288 176.073 174.700 0.142 0.000 1.052 119 T CA 1.424 63.624 62.100 0.166 0.000 1.136 119 T CB -0.221 68.631 68.868 -0.028 0.000 0.864 119 T HN 0.700 nan 8.240 nan 0.000 0.467 120 D N 0.802 121.039 120.400 -0.271 0.000 2.347 120 D HA -0.067 4.573 4.640 -0.000 0.000 0.215 120 D C 1.941 178.040 176.300 -0.336 0.000 0.976 120 D CA 0.358 53.853 54.000 -0.840 0.000 0.884 120 D CB -0.177 39.788 40.800 -1.392 0.000 0.915 120 D HN 0.275 nan 8.370 nan 0.000 0.526 121 R N -0.261 120.191 120.500 -0.080 0.000 2.373 121 R HA 0.434 4.773 4.340 -0.000 0.000 0.221 121 R C 1.095 177.458 176.300 0.106 0.000 0.893 121 R CA 0.729 56.830 56.100 0.002 0.000 1.049 121 R CB 0.569 30.860 30.300 -0.016 0.000 1.119 121 R HN 0.271 nan 8.270 nan 0.000 0.535 122 A N -0.459 122.483 122.820 0.204 0.000 2.548 122 A HA 0.316 4.635 4.320 -0.000 0.000 0.236 122 A C 1.711 179.485 177.584 0.316 0.000 1.246 122 A CA 0.450 52.623 52.037 0.228 0.000 0.993 122 A CB 0.189 19.303 19.000 0.189 0.000 1.209 122 A HN 0.201 nan 8.150 nan 0.000 0.570 123 G N 0.316 109.388 108.800 0.452 0.000 2.448 123 G HA2 0.056 4.016 3.960 -0.000 0.000 0.219 123 G HA3 0.056 4.016 3.960 -0.000 0.000 0.219 123 G C 1.308 176.408 174.900 0.334 0.000 1.127 123 G CA 1.253 46.672 45.100 0.531 0.000 0.766 123 G HN 0.698 nan 8.290 nan 0.000 0.552 124 G N 0.439 109.424 108.800 0.307 0.000 2.848 124 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.208 124 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.208 124 G C 1.525 176.534 174.900 0.183 0.000 1.152 124 G CA 0.459 45.681 45.100 0.204 0.000 0.789 124 G HN 0.310 nan 8.290 nan 0.000 0.531 125 N N 1.744 120.595 118.700 0.252 0.000 2.094 125 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 125 N C 2.478 178.053 175.510 0.108 0.000 1.023 125 N CA 1.391 54.576 53.050 0.225 0.000 0.857 125 N CB -0.436 38.088 38.487 0.061 0.000 1.013 125 N HN 0.319 nan 8.380 nan 0.000 0.426 126 A N -0.172 122.673 122.820 0.042 0.000 1.940 126 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 126 A C 2.185 179.749 177.584 -0.033 0.000 1.176 126 A CA 1.294 53.333 52.037 0.003 0.000 0.631 126 A CB -0.962 18.046 19.000 0.013 0.000 0.814 126 A HN 0.456 nan 8.150 nan 0.000 0.446 127 Y N -1.075 119.104 120.300 -0.201 0.000 2.163 127 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 127 Y C 2.135 177.856 175.900 -0.298 0.000 1.136 127 Y CA 1.776 59.677 58.100 -0.331 0.000 1.147 127 Y CB -0.500 37.620 38.460 -0.566 0.000 0.987 127 Y HN 0.464 nan 8.280 nan 0.000 0.509 128 W N 0.931 122.219 121.300 -0.019 0.000 2.338 128 W HA -0.183 4.477 4.660 -0.000 0.000 0.304 128 W C 2.415 178.827 176.519 -0.179 0.000 1.212 128 W CA 1.242 58.516 57.345 -0.118 0.000 1.264 128 W CB -0.295 29.150 29.460 -0.026 0.000 1.142 128 W HN -0.135 nan 8.180 nan 0.000 0.512 129 K N 0.199 120.641 120.400 0.069 0.000 2.063 129 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 129 K C 1.957 178.505 176.600 -0.086 0.000 1.048 129 K CA 1.766 58.046 56.287 -0.011 0.000 0.928 129 K CB -0.633 31.856 32.500 -0.018 0.000 0.713 129 K HN 0.036 nan 8.250 nan 0.000 0.442 130 S N 1.181 116.780 115.700 -0.169 0.000 2.419 130 S HA -0.071 4.399 4.470 -0.000 0.000 0.233 130 S C 1.329 175.794 174.600 -0.224 0.000 1.016 130 S CA 0.836 58.916 58.200 -0.200 0.000 0.974 130 S CB -0.441 62.615 63.200 -0.240 0.000 0.786 130 S HN 0.342 nan 8.310 nan 0.000 0.492 134 A N 0.875 123.697 122.820 0.003 0.000 2.388 134 A HA 0.679 4.999 4.320 -0.000 0.000 0.257 134 A C 0.457 178.037 177.584 -0.006 0.000 1.095 134 A CA -0.076 51.963 52.037 0.004 0.000 0.791 134 A CB 0.447 19.468 19.000 0.034 0.000 1.029 134 A HN 0.270 nan 8.150 nan 0.000 0.489 135 K N 0.600 120.980 120.400 -0.033 0.000 2.355 135 K HA 0.380 4.700 4.320 -0.000 0.000 0.270 135 K C -0.823 175.748 176.600 -0.050 0.000 1.003 135 K CA -0.068 56.192 56.287 -0.044 0.000 0.957 135 K CB 0.863 33.331 32.500 -0.054 0.000 0.939 135 K HN 0.360 nan 8.250 nan 0.000 0.482 136 V N 3.550 123.436 119.914 -0.046 0.000 2.384 136 V HA 0.247 4.367 4.120 -0.000 0.000 0.287 136 V C -0.471 175.580 176.094 -0.071 0.000 1.020 136 V CA -0.839 61.434 62.300 -0.045 0.000 0.850 136 V CB 1.505 33.321 31.823 -0.012 0.000 0.987 136 V HN 0.429 nan 8.190 nan 0.000 0.436 137 V N 4.613 124.489 119.914 -0.064 0.000 2.555 137 V HA 0.872 4.992 4.120 -0.000 0.000 0.302 137 V C 0.047 176.113 176.094 -0.046 0.000 1.038 137 V CA -0.166 62.080 62.300 -0.090 0.000 0.887 137 V CB 1.887 33.677 31.823 -0.056 0.000 0.991 137 V HN 1.043 nan 8.190 nan 0.000 0.434 138 S N 1.878 117.518 115.700 -0.099 0.000 2.688 138 S HA 0.651 5.121 4.470 -0.000 0.000 0.275 138 S C -0.283 174.299 174.600 -0.031 0.000 1.175 138 S CA -0.210 57.992 58.200 0.004 0.000 0.818 138 S CB 1.768 64.979 63.200 0.018 0.000 1.157 138 S HN 1.042 nan 8.310 nan 0.000 0.482 139 T N -1.067 113.546 114.554 0.099 0.000 2.813 139 T HA 0.371 4.721 4.350 -0.000 0.000 0.297 139 T C 1.128 175.824 174.700 -0.007 0.000 1.036 139 T CA -0.338 61.811 62.100 0.081 0.000 1.044 139 T CB 0.610 69.551 68.868 0.121 0.000 0.993 139 T HN 0.818 nan 8.240 nan 0.000 0.535 140 R N 0.213 120.694 120.500 -0.031 0.000 2.081 140 R HA -0.147 4.192 4.340 -0.000 0.000 0.235 140 R C 2.623 178.893 176.300 -0.051 0.000 1.131 140 R CA 1.767 57.833 56.100 -0.056 0.000 0.960 140 R CB -0.368 29.895 30.300 -0.061 0.000 0.856 140 R HN 0.906 nan 8.270 nan 0.000 0.436 141 Q N -0.496 119.272 119.800 -0.053 0.000 2.061 141 Q HA -0.171 4.168 4.340 -0.000 0.000 0.204 141 Q C 1.538 177.515 176.000 -0.038 0.000 0.984 141 Q CA 2.277 58.044 55.803 -0.060 0.000 0.846 141 Q CB -0.045 28.644 28.738 -0.081 0.000 0.902 141 Q HN 0.325 nan 8.270 nan 0.000 0.421 142 T N 0.552 115.110 114.554 0.006 0.000 2.720 142 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 142 T C 1.730 176.446 174.700 0.027 0.000 1.037 142 T CA 1.590 63.721 62.100 0.051 0.000 1.144 142 T CB -0.255 68.665 68.868 0.088 0.000 0.864 142 T HN 0.337 nan 8.240 nan 0.000 0.444 143 R N 0.765 121.260 120.500 -0.008 0.000 2.081 143 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 143 R C 1.897 178.173 176.300 -0.040 0.000 1.131 143 R CA 1.767 57.851 56.100 -0.027 0.000 0.960 143 R CB -0.200 30.067 30.300 -0.055 0.000 0.856 143 R HN 0.235 nan 8.270 nan 0.000 0.436 144 D N 0.351 120.718 120.400 -0.055 0.000 2.117 144 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 144 D C 1.709 177.954 176.300 -0.091 0.000 0.982 144 D CA 0.734 54.696 54.000 -0.064 0.000 0.828 144 D CB -0.129 40.632 40.800 -0.065 0.000 0.967 144 D HN 0.138 nan 8.370 nan 0.000 0.464 145 L N 0.339 121.473 121.223 -0.148 0.000 2.093 145 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 145 L C 2.153 178.864 176.870 -0.265 0.000 1.085 145 L CA 1.343 55.990 54.840 -0.321 0.000 0.755 145 L CB -0.556 41.155 42.059 -0.580 0.000 0.904 145 L HN 0.050 nan 8.230 nan 0.000 0.435 146 M N -0.950 118.626 119.600 -0.041 0.000 2.117 146 M HA -0.294 4.186 4.480 -0.000 0.000 0.262 146 M C 2.339 178.716 176.300 0.129 0.000 1.065 146 M CA 1.945 57.349 55.300 0.175 0.000 1.114 146 M CB -0.114 32.573 32.600 0.144 0.000 1.361 146 M HN 0.210 nan 8.290 nan 0.000 0.408 147 K N -0.187 120.230 120.400 0.029 0.000 2.032 147 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 147 K C 1.881 178.515 176.600 0.056 0.000 1.048 147 K CA 2.128 58.432 56.287 0.027 0.000 0.927 147 K CB -0.123 32.371 32.500 -0.010 0.000 0.712 147 K HN 0.515 nan 8.250 nan 0.000 0.441 148 S N -0.569 115.143 115.700 0.019 0.000 2.414 148 S HA -0.039 4.431 4.470 -0.000 0.000 0.227 148 S C 0.918 175.553 174.600 0.058 0.000 1.022 148 S CA 1.143 59.356 58.200 0.021 0.000 0.958 148 S CB 0.103 63.290 63.200 -0.023 0.000 0.797 148 S HN 0.291 nan 8.310 nan 0.000 0.493 149 D N -0.784 119.662 120.400 0.076 0.000 2.469 149 D HA 0.198 4.838 4.640 -0.000 0.000 0.213 149 D C 0.930 177.384 176.300 0.255 0.000 1.135 149 D CA -0.291 53.781 54.000 0.120 0.000 0.834 149 D CB -0.248 40.559 40.800 0.012 0.000 1.009 149 D HN 0.415 nan 8.370 nan 0.000 0.507 150 W N 2.105 123.472 121.300 0.112 0.000 2.335 150 W HA -0.271 4.389 4.660 -0.000 0.000 0.311 150 W C 1.844 178.424 176.519 0.102 0.000 1.213 150 W CA 1.919 59.342 57.345 0.130 0.000 1.274 150 W CB -0.025 29.500 29.460 0.108 0.000 1.148 150 W HN 0.044 nan 8.180 nan 0.000 0.498 151 A N 0.446 123.361 122.820 0.159 0.000 1.908 151 A HA -0.312 4.007 4.320 -0.000 0.000 0.218 151 A C 1.930 179.499 177.584 -0.026 0.000 1.181 151 A CA 2.155 54.211 52.037 0.032 0.000 0.627 151 A CB -1.209 17.850 19.000 0.098 0.000 0.818 151 A HN 0.559 nan 8.150 nan 0.000 0.445 152 E N -0.435 119.784 120.200 0.032 0.000 2.077 152 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 152 E C 1.796 178.405 176.600 0.017 0.000 0.989 152 E CA 1.351 57.787 56.400 0.059 0.000 0.800 152 E CB -0.136 29.633 29.700 0.114 0.000 0.746 152 E HN 0.495 nan 8.360 nan 0.000 0.452 153 I N 0.965 121.471 120.570 -0.105 0.000 2.315 153 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 153 I C 2.482 178.401 176.117 -0.331 0.000 1.117 153 I CA 0.639 61.765 61.300 -0.289 0.000 1.404 153 I CB -0.988 36.714 38.000 -0.497 0.000 1.071 153 I HN 0.109 nan 8.210 nan 0.000 0.419 154 V N 1.560 121.184 119.914 -0.483 0.000 2.295 154 V HA -0.263 3.856 4.120 -0.000 0.000 0.246 154 V C 2.865 178.864 176.094 -0.157 0.000 1.049 154 V CA 1.869 63.933 62.300 -0.394 0.000 1.024 154 V CB -1.114 30.438 31.823 -0.450 0.000 0.648 154 V HN 0.449 nan 8.190 nan 0.000 0.447 155 A N -0.651 122.121 122.820 -0.081 0.000 1.902 155 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 155 A C 2.124 179.715 177.584 0.013 0.000 1.181 155 A CA 2.083 54.113 52.037 -0.013 0.000 0.623 155 A CB -0.724 18.291 19.000 0.024 0.000 0.818 155 A HN 0.543 nan 8.150 nan 0.000 0.443 156 F N 1.251 121.150 119.950 -0.085 0.000 2.146 156 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 156 F C 2.471 178.209 175.800 -0.105 0.000 1.096 156 F CA 2.182 60.155 58.000 -0.046 0.000 1.275 156 F CB -0.471 38.564 39.000 0.059 0.000 1.008 156 F HN 0.207 nan 8.300 nan 0.000 0.480 157 T N 0.440 114.958 114.554 -0.061 0.000 2.708 157 T HA -0.192 4.158 4.350 -0.000 0.000 0.266 157 T C 1.989 176.504 174.700 -0.309 0.000 1.037 157 T CA 1.699 63.638 62.100 -0.268 0.000 1.146 157 T CB -0.292 68.264 68.868 -0.519 0.000 0.865 157 T HN 0.242 nan 8.240 nan 0.000 0.435 158 R N 0.692 121.074 120.500 -0.197 0.000 2.189 158 R HA 0.048 4.388 4.340 -0.000 0.000 0.223 158 R C 2.480 178.702 176.300 -0.130 0.000 1.092 158 R CA 0.838 56.873 56.100 -0.109 0.000 0.989 158 R CB -0.100 30.185 30.300 -0.025 0.000 0.876 158 R HN 0.350 nan 8.270 nan 0.000 0.457 159 K N 0.181 120.469 120.400 -0.187 0.000 2.057 159 K HA -0.107 4.212 4.320 -0.000 0.000 0.207 159 K C 1.939 178.408 176.600 -0.219 0.000 1.049 159 K CA 1.679 57.843 56.287 -0.204 0.000 0.931 159 K CB -0.177 32.158 32.500 -0.276 0.000 0.714 159 K HN 0.241 nan 8.250 nan 0.000 0.440 160 G N 0.368 108.993 108.800 -0.290 0.000 2.430 160 G HA2 0.032 3.992 3.960 -0.000 0.000 0.216 160 G HA3 0.032 3.992 3.960 -0.000 0.000 0.216 160 G C 0.545 175.358 174.900 -0.145 0.000 1.146 160 G CA 0.216 45.182 45.100 -0.222 0.000 0.793 160 G HN 0.212 nan 8.290 nan 0.000 0.537 161 L N 0.849 121.979 121.223 -0.155 0.000 2.488 161 L HA 0.301 4.641 4.340 -0.000 0.000 0.250 161 L C -1.978 174.868 176.870 -0.039 0.000 1.280 161 L CA -1.544 53.239 54.840 -0.095 0.000 0.929 161 L CB 2.636 44.579 42.059 -0.194 0.000 1.200 161 L HN -0.096 nan 8.230 nan 0.000 0.495 162 P HA -0.192 nan 4.420 nan 0.000 0.219 162 P C 1.288 178.610 177.300 0.036 0.000 1.146 162 P CA 1.004 64.103 63.100 -0.002 0.000 0.808 162 P CB 0.207 31.901 31.700 -0.009 0.000 0.779 163 E N -0.894 119.347 120.200 0.070 0.000 2.409 163 E HA -0.188 4.162 4.350 -0.000 0.000 0.198 163 E C 0.383 177.068 176.600 0.141 0.000 1.024 163 E CA 0.278 56.745 56.400 0.111 0.000 0.861 163 E CB -1.116 28.675 29.700 0.151 0.000 0.788 163 E HN 0.310 nan 8.360 nan 0.000 0.521 164 Y N 3.982 124.233 120.300 -0.081 0.000 2.425 164 Y HA 0.145 4.695 4.550 -0.001 0.000 0.331 164 Y C -1.967 173.859 175.900 -0.124 0.000 1.157 164 Y CA -2.125 55.819 58.100 -0.261 0.000 1.372 164 Y CB 0.588 38.753 38.460 -0.491 0.000 1.253 164 Y HN -0.063 nan 8.280 nan 0.000 0.536 165 P HA -0.003 nan 4.420 nan 0.000 0.274 165 P C -1.039 176.186 177.300 -0.126 0.000 1.237 165 P CA -0.226 62.718 63.100 -0.260 0.000 0.793 165 P CB 0.831 32.363 31.700 -0.279 0.000 0.977 166 D N 1.926 122.316 120.400 -0.017 0.000 2.508 166 D HA 0.158 4.798 4.640 -0.000 0.000 0.224 166 D C -0.139 176.214 176.300 0.088 0.000 1.171 166 D CA -0.058 53.970 54.000 0.046 0.000 1.006 166 D CB -0.944 39.881 40.800 0.042 0.000 1.073 166 D HN 0.212 nan 8.370 nan 0.000 0.513 167 L N 4.190 125.503 121.223 0.150 0.000 2.367 167 L HA 0.303 4.642 4.340 -0.000 0.000 0.275 167 L C -1.607 175.514 176.870 0.418 0.000 1.129 167 L CA -1.638 53.359 54.840 0.262 0.000 0.839 167 L CB 0.647 42.946 42.059 0.400 0.000 1.133 167 L HN 0.214 nan 8.230 nan 0.000 0.453 168 P HA 0.049 nan 4.420 nan 0.000 0.272 168 P C -0.506 176.903 177.300 0.183 0.000 1.223 168 P CA -0.686 62.560 63.100 0.243 0.000 0.784 168 P CB 0.717 32.483 31.700 0.110 0.000 0.923 169 L N 2.906 124.153 121.223 0.040 0.000 2.499 169 L HA 0.110 4.450 4.340 -0.000 0.000 0.273 169 L C -0.709 175.964 176.870 -0.328 0.000 1.195 169 L CA 0.507 55.091 54.840 -0.428 0.000 0.882 169 L CB -0.054 41.895 42.059 -0.183 0.000 1.133 169 L HN 0.063 nan 8.230 nan 0.000 0.483 170 V N 7.179 126.803 119.914 -0.483 0.000 2.419 170 V HA 0.340 4.459 4.120 -0.000 0.000 0.287 170 V C 0.053 175.978 176.094 -0.282 0.000 1.017 170 V CA -0.595 61.542 62.300 -0.272 0.000 0.844 170 V CB 1.306 33.024 31.823 -0.175 0.000 1.011 170 V HN 0.646 nan 8.190 nan 0.000 0.429 171 L N 6.200 127.306 121.223 -0.194 0.000 2.399 171 L HA 0.463 4.803 4.340 -0.000 0.000 0.266 171 L C -2.135 174.668 176.870 -0.110 0.000 1.114 171 L CA -1.766 52.981 54.840 -0.154 0.000 0.804 171 L CB 1.235 43.224 42.059 -0.116 0.000 1.146 171 L HN 0.363 nan 8.230 nan 0.000 0.451 172 P HA -0.027 nan 4.420 nan 0.000 0.265 172 P C -0.558 176.685 177.300 -0.096 0.000 1.187 172 P CA 0.124 63.174 63.100 -0.084 0.000 0.766 172 P CB 0.332 31.982 31.700 -0.082 0.000 0.820 173 N N 1.001 119.644 118.700 -0.095 0.000 2.205 173 N HA 0.060 4.800 4.740 -0.000 0.000 0.201 173 N C -0.668 174.762 175.510 -0.134 0.000 1.128 173 N CA 0.178 53.167 53.050 -0.101 0.000 0.867 173 N CB 0.146 38.586 38.487 -0.078 0.000 0.996 173 N HN 0.091 nan 8.380 nan 0.000 0.503 174 V N 1.096 120.907 119.914 -0.172 0.000 2.443 174 V HA 0.462 4.582 4.120 -0.000 0.000 0.293 174 V C -0.781 175.085 176.094 -0.380 0.000 1.021 174 V CA -0.851 61.287 62.300 -0.269 0.000 0.848 174 V CB 1.965 33.645 31.823 -0.238 0.000 0.998 174 V HN -0.093 nan 8.190 nan 0.000 0.424 175 V N 4.590 124.231 119.914 -0.455 0.000 2.604 175 V HA 0.581 4.701 4.120 -0.000 0.000 0.305 175 V C -0.685 175.065 176.094 -0.575 0.000 1.043 175 V CA -0.677 61.384 62.300 -0.398 0.000 0.888 175 V CB 2.031 33.721 31.823 -0.221 0.000 0.995 175 V HN 0.808 nan 8.190 nan 0.000 0.429 176 H N 2.666 121.578 119.070 -0.265 0.000 2.495 176 H HA 0.383 4.938 4.556 -0.000 0.000 0.348 176 H C -0.193 175.090 175.328 -0.075 0.000 1.113 176 H CA -0.610 55.319 56.048 -0.199 0.000 1.195 176 H CB 2.534 32.097 29.762 -0.330 0.000 1.521 176 H HN 0.644 nan 8.280 nan 0.000 0.509 177 D N 1.795 122.238 120.400 0.072 0.000 2.323 177 D HA 0.054 4.693 4.640 -0.000 0.000 0.209 177 D C 1.300 177.636 176.300 0.061 0.000 0.973 177 D CA 0.484 54.505 54.000 0.036 0.000 0.874 177 D CB 1.022 41.826 40.800 0.008 0.000 0.930 177 D HN 0.676 nan 8.370 nan 0.000 0.521 178 G N -0.258 108.620 108.800 0.132 0.000 3.247 178 G HA2 0.248 4.208 3.960 -0.000 0.000 0.226 178 G HA3 0.248 4.208 3.960 -0.000 0.000 0.226 178 G C -0.830 174.205 174.900 0.225 0.000 1.220 178 G CA -0.461 44.718 45.100 0.132 0.000 0.875 178 G HN -0.194 nan 8.290 nan 0.000 0.606 179 D N 0.070 120.576 120.400 0.175 0.000 2.357 179 D HA 0.531 5.170 4.640 -0.000 0.000 0.242 179 D C -0.381 176.004 176.300 0.141 0.000 1.153 179 D CA 0.553 54.639 54.000 0.144 0.000 0.918 179 D CB 1.086 41.948 40.800 0.102 0.000 1.181 179 D HN 0.325 nan 8.370 nan 0.000 0.435 180 F N -2.371 117.505 119.950 -0.124 0.000 2.668 180 F HA 0.593 5.120 4.527 -0.000 0.000 0.309 180 F C -0.544 175.135 175.800 -0.202 0.000 1.117 180 F CA -1.090 56.740 58.000 -0.283 0.000 0.951 180 F CB 1.330 39.833 39.000 -0.828 0.000 1.323 180 F HN 0.218 nan 8.300 nan 0.000 0.451 181 T N 0.270 114.804 114.554 -0.032 0.000 2.916 181 T HA 0.864 5.214 4.350 -0.000 0.000 0.292 181 T C -1.209 173.487 174.700 -0.008 0.000 1.055 181 T CA -0.747 61.303 62.100 -0.085 0.000 1.009 181 T CB 1.992 70.812 68.868 -0.080 0.000 1.118 181 T HN 0.865 nan 8.240 nan 0.000 0.497 182 L N 0.717 121.897 121.223 -0.073 0.000 2.277 182 L HA 0.552 4.892 4.340 -0.000 0.000 0.254 182 L C -0.344 176.449 176.870 -0.127 0.000 1.044 182 L CA -1.367 53.438 54.840 -0.058 0.000 0.842 182 L CB 1.723 43.756 42.059 -0.043 0.000 1.422 182 L HN 0.708 nan 8.230 nan 0.000 0.422 183 Q N 1.386 121.129 119.800 -0.095 0.000 2.463 183 Q HA -0.184 4.156 4.340 -0.000 0.000 0.299 183 Q C -0.624 175.335 176.000 -0.068 0.000 1.353 183 Q CA 0.748 56.489 55.803 -0.102 0.000 0.828 183 Q CB -1.261 27.284 28.738 -0.321 0.000 1.157 183 Q HN 0.741 nan 8.270 nan 0.000 0.436 184 E N -2.450 117.733 120.200 -0.029 0.000 2.440 184 E HA -0.275 4.075 4.350 -0.000 0.000 0.246 184 E C 0.880 177.463 176.600 -0.028 0.000 1.165 184 E CA 1.776 58.169 56.400 -0.011 0.000 0.726 184 E CB -2.032 27.678 29.700 0.016 0.000 1.271 184 E HN 1.037 nan 8.360 nan 0.000 0.397 185 G N -0.391 108.375 108.800 -0.057 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 0.834 175.674 174.900 -0.100 0.000 0.977 185 G CA 0.612 45.672 45.100 -0.066 0.000 0.652 185 G HN 0.214 nan 8.290 nan 0.000 0.531 186 K N -0.338 119.975 120.400 -0.145 0.000 2.393 186 K HA 0.385 4.705 4.320 -0.000 0.000 0.193 186 K C 0.687 177.095 176.600 -0.320 0.000 1.026 186 K CA 0.392 56.576 56.287 -0.172 0.000 1.064 186 K CB 0.883 33.330 32.500 -0.088 0.000 0.833 186 K HN 0.418 nan 8.250 nan 0.000 0.521 187 V N 2.374 122.052 119.914 -0.393 0.000 2.443 187 V HA 0.347 4.467 4.120 -0.000 0.000 0.293 187 V C -0.482 175.381 176.094 -0.385 0.000 1.021 187 V CA -0.841 61.147 62.300 -0.519 0.000 0.848 187 V CB 1.711 33.239 31.823 -0.491 0.000 0.998 187 V HN 0.049 nan 8.190 nan 0.000 0.424 188 R N 3.526 123.801 120.500 -0.375 0.000 2.435 188 R HA 0.770 5.110 4.340 -0.000 0.000 0.308 188 R C -0.431 175.761 176.300 -0.180 0.000 0.975 188 R CA -0.402 55.577 56.100 -0.203 0.000 0.867 188 R CB 2.208 32.496 30.300 -0.019 0.000 1.171 188 R HN 0.749 nan 8.270 nan 0.000 0.470 189 A N 4.041 126.594 122.820 -0.445 0.000 2.301 189 A HA 0.784 5.104 4.320 -0.000 0.000 0.312 189 A C -0.589 176.825 177.584 -0.283 0.000 1.182 189 A CA -0.504 51.178 52.037 -0.592 0.000 0.826 189 A CB 0.303 18.471 19.000 -1.388 0.000 1.134 189 A HN 0.702 nan 8.150 nan 0.000 0.501 190 F N -0.110 119.726 119.950 -0.190 0.000 2.654 190 F HA 0.631 5.158 4.527 -0.000 0.000 0.308 190 F C -1.269 174.613 175.800 0.138 0.000 1.108 190 F CA -1.346 56.636 58.000 -0.029 0.000 0.957 190 F CB 1.128 40.108 39.000 -0.033 0.000 1.309 190 F HN 0.589 nan 8.300 nan 0.000 0.446 191 Y N 1.919 122.345 120.300 0.211 0.000 2.330 191 Y HA 0.702 5.251 4.550 -0.000 0.000 0.336 191 Y C -0.156 175.907 175.900 0.272 0.000 1.036 191 Y CA -0.577 57.619 58.100 0.159 0.000 1.125 191 Y CB 2.064 40.586 38.460 0.103 0.000 1.194 191 Y HN 0.974 nan 8.280 nan 0.000 0.469 192 A N 4.267 126.956 122.820 -0.219 0.000 2.589 192 A HA 0.677 4.997 4.320 -0.000 0.000 0.283 192 A C 0.533 177.852 177.584 -0.442 0.000 1.187 192 A CA 0.260 52.202 52.037 -0.158 0.000 0.957 192 A CB -0.652 18.405 19.000 0.096 0.000 1.175 192 A HN 1.675 nan 8.150 nan 0.000 0.532 193 G N -0.090 107.983 108.800 -1.211 0.000 2.423 193 G HA2 0.141 4.101 3.960 -0.000 0.000 0.684 193 G HA3 0.141 4.101 3.960 -0.000 0.000 0.684 193 G C -3.537 171.105 174.900 -0.431 0.000 1.309 193 G CA -0.460 44.199 45.100 -0.734 0.000 0.950 193 G HN 0.157 nan 8.290 nan 0.000 0.587 194 P HA 0.608 nan 4.420 nan 0.000 0.274 194 P C 0.406 177.605 177.300 -0.168 0.000 1.231 194 P CA 0.937 63.993 63.100 -0.074 0.000 0.790 194 P CB 1.853 33.565 31.700 0.020 0.000 0.951 195 A N 1.400 124.053 122.820 -0.277 0.000 1.729 195 A HA 0.078 4.398 4.320 -0.000 0.000 0.168 195 A C 1.834 179.054 177.584 -0.606 0.000 1.446 195 A CA 0.176 51.830 52.037 -0.638 0.000 2.617 195 A CB -0.960 17.464 19.000 -0.961 0.000 2.901 195 A HN 0.644 nan 8.150 nan 0.000 1.227 196 H N 1.303 119.879 119.070 -0.823 0.000 2.387 196 H HA -0.011 4.545 4.556 -0.000 0.000 0.299 196 H C 0.637 175.901 175.328 -0.107 0.000 1.090 196 H CA 2.421 58.314 56.048 -0.257 0.000 1.332 196 H CB 0.094 29.729 29.762 -0.211 0.000 1.386 196 H HN 0.669 nan 8.280 nan 0.000 0.516 197 T N -3.726 110.688 114.554 -0.233 0.000 2.864 197 T HA 0.298 4.648 4.350 -0.000 0.000 0.289 197 T C -2.254 172.420 174.700 -0.044 0.000 1.082 197 T CA -1.732 60.285 62.100 -0.139 0.000 1.009 197 T CB 2.103 70.866 68.868 -0.176 0.000 1.234 197 T HN -0.188 nan 8.240 nan 0.000 0.526 198 P HA 0.036 nan 4.420 nan 0.000 0.223 198 P C 0.840 178.203 177.300 0.104 0.000 1.151 198 P CA 0.898 64.032 63.100 0.056 0.000 0.787 198 P CB 0.057 31.788 31.700 0.053 0.000 0.788 199 D N -2.064 118.388 120.400 0.087 0.000 2.441 199 D HA 0.068 4.707 4.640 -0.000 0.000 0.210 199 D C 1.030 177.377 176.300 0.079 0.000 1.102 199 D CA -0.019 54.054 54.000 0.123 0.000 0.840 199 D CB -0.705 40.155 40.800 0.100 0.000 0.990 199 D HN -0.084 nan 8.370 nan 0.000 0.505 200 G N 1.826 110.595 108.800 -0.051 0.000 2.353 200 G HA2 0.376 4.336 3.960 -0.000 0.000 0.239 200 G HA3 0.376 4.336 3.960 -0.000 0.000 0.239 200 G C 0.489 175.226 174.900 -0.272 0.000 1.295 200 G CA -0.248 44.735 45.100 -0.195 0.000 0.884 200 G HN 0.431 nan 8.290 nan 0.000 0.537 201 I N -1.010 119.379 120.570 -0.302 0.000 2.863 201 I HA 0.783 4.952 4.170 -0.000 0.000 0.311 201 I C -0.839 174.888 176.117 -0.650 0.000 1.026 201 I CA -1.397 59.692 61.300 -0.351 0.000 1.077 201 I CB 1.949 39.869 38.000 -0.133 0.000 1.262 201 I HN 0.242 nan 8.210 nan 0.000 0.461 202 F N 2.231 121.801 119.950 -0.633 0.000 2.432 202 F HA 0.683 5.210 4.527 -0.000 0.000 0.329 202 F C -0.035 175.381 175.800 -0.638 0.000 1.076 202 F CA -0.761 56.801 58.000 -0.729 0.000 1.018 202 F CB 1.973 40.263 39.000 -1.183 0.000 1.201 202 F HN 0.103 nan 8.300 nan 0.000 0.489 203 V N 2.515 122.364 119.914 -0.107 0.000 2.483 203 V HA 0.291 4.410 4.120 -0.000 0.000 0.297 203 V C -1.481 174.596 176.094 -0.028 0.000 1.027 203 V CA -0.932 61.286 62.300 -0.136 0.000 0.855 203 V CB 1.575 33.313 31.823 -0.142 0.000 0.995 203 V HN 0.586 nan 8.190 nan 0.000 0.424 204 Y N 5.403 125.572 120.300 -0.218 0.000 2.393 204 Y HA 0.802 5.352 4.550 -0.000 0.000 0.341 204 Y C -1.077 174.614 175.900 -0.349 0.000 0.988 204 Y CA -1.530 56.525 58.100 -0.076 0.000 1.078 204 Y CB 1.575 40.134 38.460 0.164 0.000 1.203 204 Y HN 0.514 nan 8.280 nan 0.000 0.453 210 D N 1.115 121.493 120.400 -0.038 0.000 2.144 210 D HA -0.040 4.600 4.640 -0.000 0.000 0.199 210 D C 0.593 176.909 176.300 0.028 0.000 0.984 210 D CA 1.384 55.400 54.000 0.027 0.000 0.834 210 D CB 0.312 41.158 40.800 0.077 0.000 0.955 210 D HN 0.504 nan 8.370 nan 0.000 0.465 216 V N 1.561 121.583 119.914 0.180 0.000 2.459 216 V HA 0.530 4.650 4.120 -0.000 0.000 0.295 216 V C -0.611 175.780 176.094 0.495 0.000 1.029 216 V CA -0.792 61.673 62.300 0.274 0.000 0.874 216 V CB 1.922 33.828 31.823 0.138 0.000 0.985 216 V HN 0.332 nan 8.190 nan 0.000 0.438 217 L N 5.534 127.036 121.223 0.465 0.000 2.313 217 L HA 0.605 4.945 4.340 -0.000 0.000 0.283 217 L C -1.214 175.929 176.870 0.456 0.000 1.013 217 L CA -0.292 54.846 54.840 0.497 0.000 0.816 217 L CB 1.399 43.676 42.059 0.363 0.000 1.236 217 L HN 0.645 nan 8.230 nan 0.000 0.419 218 Y N 3.312 123.800 120.300 0.313 0.000 2.352 218 Y HA 0.637 5.187 4.550 -0.000 0.000 0.339 218 Y C 0.626 176.602 175.900 0.127 0.000 0.992 218 Y CA -0.646 57.576 58.100 0.204 0.000 1.100 218 Y CB 2.283 40.882 38.460 0.232 0.000 1.192 218 Y HN 0.642 nan 8.280 nan 0.000 0.458 219 G N 2.872 111.383 108.800 -0.481 0.000 3.651 219 G HA2 0.419 4.379 3.960 -0.000 0.000 0.279 219 G HA3 0.419 4.379 3.960 -0.000 0.000 0.279 219 G C 0.721 175.058 174.900 -0.939 0.000 1.024 219 G CA 0.164 44.896 45.100 -0.614 0.000 0.813 219 G HN 1.333 nan 8.290 nan 0.000 0.518 220 G N 0.309 108.176 108.800 -1.555 0.000 2.634 220 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.309 220 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.309 220 G C 1.381 175.878 174.900 -0.670 0.000 1.265 220 G CA 0.786 45.274 45.100 -1.020 0.000 0.998 220 G HN 0.701 nan 8.290 nan 0.000 0.551 221 C N 0.955 119.924 119.300 -0.551 0.000 2.491 221 C HA 0.237 4.696 4.460 -0.000 0.000 0.277 221 C C 2.901 177.533 174.990 -0.597 0.000 1.455 221 C CA 0.882 59.565 59.018 -0.558 0.000 1.758 221 C CB -1.770 25.494 27.740 -0.793 0.000 1.745 221 C HN 0.449 nan 8.230 nan 0.000 0.558 222 I N 0.219 120.463 120.570 -0.542 0.000 2.353 222 I HA -0.049 4.120 4.170 -0.000 0.000 0.248 222 I C 0.655 176.548 176.117 -0.374 0.000 1.119 222 I CA 1.307 62.359 61.300 -0.413 0.000 1.417 222 I CB -0.078 37.612 38.000 -0.517 0.000 1.078 222 I HN 0.232 nan 8.210 nan 0.000 0.421 223 L N 1.893 122.916 121.223 -0.334 0.000 2.362 223 L HA 0.496 4.836 4.340 -0.000 0.000 0.275 223 L C -0.447 176.322 176.870 -0.169 0.000 0.998 223 L CA -0.494 54.209 54.840 -0.227 0.000 0.820 223 L CB 1.604 43.631 42.059 -0.054 0.000 1.270 223 L HN 0.112 nan 8.230 nan 0.000 0.415 224 K N 1.250 121.606 120.400 -0.074 0.000 2.755 224 K HA 0.315 4.635 4.320 -0.000 0.000 0.294 224 K C -0.519 176.198 176.600 0.193 0.000 1.060 224 K CA -0.836 55.480 56.287 0.049 0.000 0.845 224 K CB 1.430 33.987 32.500 0.096 0.000 1.539 224 K HN 0.372 nan 8.250 nan 0.000 0.379 225 E N 0.560 120.863 120.200 0.173 0.000 2.140 225 E HA 0.074 4.423 4.350 -0.000 0.000 0.191 225 E C 0.012 176.831 176.600 0.365 0.000 0.973 225 E CA 0.708 57.233 56.400 0.208 0.000 0.829 225 E CB 0.360 30.114 29.700 0.090 0.000 0.781 225 E HN 0.239 nan 8.360 nan 0.000 0.466 232 G N 1.130 110.039 108.800 0.182 0.000 2.698 232 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.233 232 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.233 232 G C -0.442 174.578 174.900 0.200 0.000 1.352 232 G CA 0.143 45.354 45.100 0.186 0.000 0.879 232 G HN 0.780 nan 8.290 nan 0.000 0.567 233 N N -0.201 118.645 118.700 0.243 0.000 2.488 233 N HA 0.503 5.243 4.740 -0.000 0.000 0.274 233 N C 1.076 176.728 175.510 0.237 0.000 1.111 233 N CA -0.199 52.996 53.050 0.241 0.000 0.974 233 N CB 0.599 39.278 38.487 0.321 0.000 1.089 233 N HN 0.541 nan 8.380 nan 0.000 0.465 234 L N 1.921 123.226 121.223 0.136 0.000 2.959 234 L HA 0.211 4.551 4.340 -0.000 0.000 0.259 234 L C 1.181 178.032 176.870 -0.032 0.000 1.185 234 L CA -0.061 54.842 54.840 0.104 0.000 0.998 234 L CB 0.176 42.297 42.059 0.103 0.000 1.337 234 L HN 0.513 nan 8.230 nan 0.000 0.555 235 S N 0.153 115.748 115.700 -0.176 0.000 2.474 235 S HA 0.005 4.475 4.470 -0.000 0.000 0.235 235 S C 1.146 175.327 174.600 -0.699 0.000 0.997 235 S CA 1.130 59.047 58.200 -0.471 0.000 0.949 235 S CB -0.130 62.638 63.200 -0.721 0.000 0.766 235 S HN 0.373 nan 8.310 nan 0.000 0.517 236 F N 0.949 120.819 119.950 -0.134 0.000 2.682 236 F HA 0.509 5.036 4.527 -0.001 0.000 0.308 236 F C 0.999 176.738 175.800 -0.103 0.000 1.093 236 F CA -0.777 57.157 58.000 -0.109 0.000 1.244 236 F CB -0.142 38.805 39.000 -0.089 0.000 1.052 236 F HN 0.028 nan 8.300 nan 0.000 0.573 237 A N -0.017 122.825 122.820 0.037 0.000 2.286 237 A HA 0.362 4.682 4.320 -0.000 0.000 0.286 237 A C -0.368 177.260 177.584 0.074 0.000 1.097 237 A CA -0.337 51.738 52.037 0.063 0.000 0.821 237 A CB 0.248 19.361 19.000 0.187 0.000 1.076 237 A HN 0.069 nan 8.150 nan 0.000 0.490 238 D N 2.269 122.716 120.400 0.078 0.000 2.467 238 D HA 0.300 4.940 4.640 -0.000 0.000 0.220 238 D C 0.987 177.381 176.300 0.156 0.000 1.103 238 D CA -0.272 53.778 54.000 0.084 0.000 0.886 238 D CB 0.942 41.774 40.800 0.053 0.000 1.025 238 D HN 0.078 nan 8.370 nan 0.000 0.514 239 V N 4.524 124.526 119.914 0.147 0.000 2.343 239 V HA -0.220 3.899 4.120 -0.000 0.000 0.247 239 V C 2.371 178.551 176.094 0.143 0.000 1.051 239 V CA 1.569 63.969 62.300 0.167 0.000 1.036 239 V CB -0.245 31.633 31.823 0.092 0.000 0.654 239 V HN 0.501 nan 8.190 nan 0.000 0.451 240 K N 0.146 120.604 120.400 0.097 0.000 2.103 240 K HA -0.015 4.304 4.320 -0.000 0.000 0.204 240 K C 2.234 178.892 176.600 0.097 0.000 1.052 240 K CA 1.285 57.619 56.287 0.079 0.000 0.945 240 K CB -0.319 32.212 32.500 0.051 0.000 0.722 240 K HN 0.467 nan 8.250 nan 0.000 0.443 241 A N 0.474 123.356 122.820 0.104 0.000 2.014 241 A HA -0.138 4.181 4.320 -0.000 0.000 0.218 241 A C 1.849 179.519 177.584 0.143 0.000 1.163 241 A CA 0.766 52.858 52.037 0.092 0.000 0.652 241 A CB -0.629 18.404 19.000 0.056 0.000 0.808 241 A HN 0.348 nan 8.150 nan 0.000 0.449 242 Y N 1.262 121.597 120.300 0.059 0.000 2.040 242 Y HA -0.228 4.322 4.550 -0.000 0.000 0.275 242 Y C -0.256 175.698 175.900 0.089 0.000 1.171 242 Y CA 2.435 60.587 58.100 0.087 0.000 1.123 242 Y CB -0.456 38.080 38.460 0.128 0.000 0.963 242 Y HN 0.325 nan 8.280 nan 0.000 0.493 243 P HA -0.154 nan 4.420 nan 0.000 0.221 243 P C 0.734 178.112 177.300 0.129 0.000 1.150 243 P CA 1.681 64.890 63.100 0.183 0.000 0.800 243 P CB -0.103 31.651 31.700 0.089 0.000 0.787 244 Q N -0.583 119.282 119.800 0.107 0.000 2.124 244 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 244 Q C 2.210 178.241 176.000 0.051 0.000 0.977 244 Q CA 1.818 57.659 55.803 0.063 0.000 0.850 244 Q CB -0.846 27.922 28.738 0.050 0.000 0.901 244 Q HN 0.228 nan 8.270 nan 0.000 0.429 245 T N 1.273 115.867 114.554 0.067 0.000 2.777 245 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 245 T C 1.804 176.547 174.700 0.073 0.000 1.040 245 T CA 0.817 62.943 62.100 0.043 0.000 1.141 245 T CB -0.135 68.741 68.868 0.013 0.000 0.868 245 T HN 0.180 nan 8.240 nan 0.000 0.444 246 L N 0.761 122.069 121.223 0.141 0.000 2.131 246 L HA -0.061 4.278 4.340 -0.000 0.000 0.210 246 L C 2.803 179.691 176.870 0.029 0.000 1.092 246 L CA 1.072 55.981 54.840 0.115 0.000 0.759 246 L CB -0.491 41.685 42.059 0.196 0.000 0.903 246 L HN 0.194 nan 8.230 nan 0.000 0.435 247 E N 0.223 120.443 120.200 0.032 0.000 2.107 247 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 247 E C 2.294 178.877 176.600 -0.028 0.000 0.982 247 E CA 0.715 57.115 56.400 0.001 0.000 0.809 247 E CB -0.043 29.664 29.700 0.011 0.000 0.756 247 E HN 0.463 nan 8.360 nan 0.000 0.459 248 R N 0.495 120.978 120.500 -0.028 0.000 2.096 248 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 248 R C 2.493 178.734 176.300 -0.097 0.000 1.127 248 R CA 0.834 56.903 56.100 -0.052 0.000 0.968 248 R CB -0.407 29.870 30.300 -0.039 0.000 0.861 248 R HN 0.083 nan 8.270 nan 0.000 0.440 249 L N 1.675 122.821 121.223 -0.128 0.000 1.989 249 L HA -0.203 4.136 4.340 -0.000 0.000 0.211 249 L C 1.775 178.529 176.870 -0.192 0.000 1.071 249 L CA 1.918 56.620 54.840 -0.229 0.000 0.749 249 L CB -0.262 41.551 42.059 -0.410 0.000 0.890 249 L HN -0.043 nan 8.230 nan 0.000 0.431 250 K N -0.452 119.871 120.400 -0.128 0.000 2.147 250 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 250 K C 1.986 178.525 176.600 -0.102 0.000 1.049 250 K CA 1.140 57.368 56.287 -0.100 0.000 0.936 250 K CB -0.362 32.107 32.500 -0.052 0.000 0.722 250 K HN 0.516 nan 8.250 nan 0.000 0.446 251 A N 1.012 123.775 122.820 -0.095 0.000 2.121 251 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 251 A C 1.923 179.436 177.584 -0.119 0.000 1.154 251 A CA 1.033 53.018 52.037 -0.088 0.000 0.679 251 A CB -0.463 18.496 19.000 -0.068 0.000 0.795 251 A HN 0.210 nan 8.150 nan 0.000 0.458 252 M N -0.995 118.503 119.600 -0.170 0.000 2.460 252 M HA -0.048 4.432 4.480 -0.000 0.000 0.263 252 M C 0.197 176.375 176.300 -0.203 0.000 1.071 252 M CA 1.008 56.173 55.300 -0.225 0.000 1.096 252 M CB -0.243 32.143 32.600 -0.357 0.000 1.408 252 M HN 0.296 nan 8.290 nan 0.000 0.463 253 K N 1.245 121.545 120.400 -0.165 0.000 3.077 253 K HA -0.159 4.161 4.320 -0.000 0.000 0.264 253 K C -0.871 175.636 176.600 -0.155 0.000 1.008 253 K CA 0.165 56.375 56.287 -0.128 0.000 0.740 253 K CB -2.331 30.115 32.500 -0.089 0.000 1.273 253 K HN 0.409 nan 8.250 nan 0.000 0.477 254 L N 1.093 122.169 121.223 -0.244 0.000 2.453 254 L HA 0.124 4.464 4.340 -0.000 0.000 0.272 254 L C -1.620 175.177 176.870 -0.123 0.000 1.182 254 L CA -1.856 52.793 54.840 -0.318 0.000 0.858 254 L CB -0.043 41.579 42.059 -0.729 0.000 1.120 254 L HN -0.110 nan 8.230 nan 0.000 0.474 255 P HA 0.175 nan 4.420 nan 0.000 0.265 255 P C -0.773 176.649 177.300 0.204 0.000 1.222 255 P CA 0.500 63.663 63.100 0.107 0.000 0.767 255 P CB 0.227 32.010 31.700 0.137 0.000 0.801 256 I N 3.914 124.568 120.570 0.140 0.000 2.468 256 I HA 0.233 4.403 4.170 -0.000 0.000 0.285 256 I C 1.016 177.211 176.117 0.129 0.000 1.039 256 I CA -0.492 60.917 61.300 0.182 0.000 1.074 256 I CB 2.259 40.343 38.000 0.140 0.000 1.228 256 I HN 0.204 nan 8.210 nan 0.000 0.436 257 K N 2.282 122.761 120.400 0.133 0.000 2.244 257 K HA 0.203 4.523 4.320 -0.000 0.000 0.200 257 K C 0.063 176.721 176.600 0.096 0.000 1.052 257 K CA 0.773 57.116 56.287 0.093 0.000 0.980 257 K CB 0.485 33.029 32.500 0.072 0.000 0.838 257 K HN 0.490 nan 8.250 nan 0.000 0.481 258 T N 1.040 115.668 114.554 0.123 0.000 2.881 258 T HA 0.368 4.718 4.350 -0.000 0.000 0.290 258 T C -1.126 173.677 174.700 0.172 0.000 1.000 258 T CA -0.619 61.555 62.100 0.122 0.000 0.978 258 T CB 2.446 71.367 68.868 0.087 0.000 0.997 258 T HN -0.279 nan 8.240 nan 0.000 0.443 259 V N 4.564 124.587 119.914 0.181 0.000 2.417 259 V HA 0.469 4.588 4.120 -0.000 0.000 0.291 259 V C -0.391 175.837 176.094 0.224 0.000 1.024 259 V CA -0.960 61.465 62.300 0.208 0.000 0.861 259 V CB 1.590 33.520 31.823 0.178 0.000 0.985 259 V HN 0.730 nan 8.190 nan 0.000 0.436 260 I N 4.415 125.136 120.570 0.251 0.000 2.297 260 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 260 I C 1.054 177.311 176.117 0.233 0.000 1.033 260 I CA 0.166 61.626 61.300 0.266 0.000 1.253 260 I CB 0.906 39.097 38.000 0.319 0.000 1.396 260 I HN 0.711 nan 8.210 nan 0.000 0.476 261 G N 3.981 112.900 108.800 0.199 0.000 2.442 261 G HA2 0.333 4.293 3.960 -0.000 0.000 0.249 261 G HA3 0.333 4.293 3.960 -0.000 0.000 0.249 261 G C 0.948 175.877 174.900 0.048 0.000 1.263 261 G CA -0.233 44.918 45.100 0.085 0.000 0.846 261 G HN 0.815 nan 8.290 nan 0.000 0.555 262 G N -0.005 108.719 108.800 -0.126 0.000 2.712 262 G HA2 0.200 4.160 3.960 -0.000 0.000 0.212 262 G HA3 0.200 4.160 3.960 -0.000 0.000 0.212 262 G C 0.592 175.167 174.900 -0.541 0.000 1.142 262 G CA 0.270 45.197 45.100 -0.289 0.000 0.789 262 G HN 0.614 nan 8.290 nan 0.000 0.535 263 H N -0.929 118.165 119.070 0.040 0.000 2.966 263 H HA 0.274 4.830 4.556 -0.000 0.000 0.330 263 H C -0.209 175.186 175.328 0.112 0.000 1.292 263 H CA -0.348 55.752 56.048 0.086 0.000 1.127 263 H CB 1.500 31.308 29.762 0.077 0.000 1.863 263 H HN 0.050 nan 8.280 nan 0.000 0.543 264 D N -0.391 120.172 120.400 0.271 0.000 3.841 264 D HA -0.210 4.430 4.640 -0.000 0.000 0.276 264 D C 0.098 176.512 176.300 0.189 0.000 2.088 264 D CA 0.644 54.767 54.000 0.205 0.000 1.152 264 D CB -0.775 40.140 40.800 0.192 0.000 0.944 264 D HN 0.375 nan 8.370 nan 0.000 1.144 265 S N 1.479 117.295 115.700 0.192 0.000 2.510 265 S HA 0.238 4.708 4.470 -0.000 0.000 0.279 265 S C -1.189 173.528 174.600 0.194 0.000 1.284 265 S CA -0.923 57.367 58.200 0.150 0.000 1.059 265 S CB 1.154 64.407 63.200 0.088 0.000 0.901 265 S HN 0.191 nan 8.310 nan 0.000 0.491 266 P HA 0.004 nan 4.420 nan 0.000 0.218 266 P C 0.396 177.790 177.300 0.156 0.000 1.152 266 P CA 0.704 63.901 63.100 0.161 0.000 0.826 266 P CB 0.113 31.880 31.700 0.110 0.000 0.790 290 G N -0.044 108.865 108.800 0.182 0.000 2.532 290 G HA2 0.305 4.264 3.960 -0.000 0.000 0.291 290 G HA3 0.305 4.264 3.960 -0.000 0.000 0.291 290 G C -1.625 173.356 174.900 0.134 0.000 1.349 290 G CA -1.389 43.787 45.100 0.127 0.000 1.038 290 G HN 0.438 nan 8.290 nan 0.000 0.518 291 P HA -0.052 nan 4.420 nan 0.000 0.221 291 P C 0.954 178.307 177.300 0.088 0.000 1.145 291 P CA 0.985 64.140 63.100 0.092 0.000 0.795 291 P CB 0.239 31.980 31.700 0.069 0.000 0.775 292 E N -0.507 119.747 120.200 0.090 0.000 2.333 292 E HA -0.124 4.226 4.350 -0.000 0.000 0.198 292 E C 1.800 178.463 176.600 0.106 0.000 1.007 292 E CA 0.330 56.784 56.400 0.090 0.000 0.845 292 E CB -1.039 28.712 29.700 0.085 0.000 0.766 292 E HN 0.138 nan 8.360 nan 0.000 0.507 293 L N 0.485 121.761 121.223 0.088 0.000 2.127 293 L HA -0.158 4.181 4.340 -0.000 0.000 0.211 293 L C 1.733 178.691 176.870 0.145 0.000 1.089 293 L CA 1.457 56.325 54.840 0.047 0.000 0.757 293 L CB -0.168 41.848 42.059 -0.071 0.000 0.899 293 L HN 0.166 nan 8.230 nan 0.000 0.434 294 I N -0.612 120.035 120.570 0.128 0.000 2.163 294 I HA -0.313 3.856 4.170 -0.000 0.000 0.243 294 I C 2.037 178.240 176.117 0.144 0.000 1.085 294 I CA 1.690 63.075 61.300 0.141 0.000 1.347 294 I CB -0.610 37.444 38.000 0.091 0.000 1.044 294 I HN 0.297 nan 8.210 nan 0.000 0.408 295 D N -0.533 119.934 120.400 0.111 0.000 2.144 295 D HA -0.220 4.419 4.640 -0.000 0.000 0.200 295 D C 1.938 178.284 176.300 0.078 0.000 0.978 295 D CA 1.511 55.559 54.000 0.080 0.000 0.833 295 D CB -0.293 40.545 40.800 0.064 0.000 0.961 295 D HN 0.516 nan 8.370 nan 0.000 0.470 296 H N -0.043 119.044 119.070 0.029 0.000 2.293 296 H HA -0.204 4.351 4.556 -0.000 0.000 0.300 296 H C 2.060 177.375 175.328 -0.022 0.000 1.082 296 H CA 1.676 57.726 56.048 0.003 0.000 1.308 296 H CB -0.429 29.336 29.762 0.004 0.000 1.375 296 H HN 0.099 nan 8.280 nan 0.000 0.495 297 Y N 0.980 121.245 120.300 -0.058 0.000 2.242 297 Y HA -0.132 4.417 4.550 -0.001 0.000 0.291 297 Y C 2.698 178.489 175.900 -0.182 0.000 1.137 297 Y CA 1.810 59.824 58.100 -0.143 0.000 1.181 297 Y CB -0.138 38.319 38.460 -0.005 0.000 0.989 297 Y HN 0.455 nan 8.280 nan 0.000 0.527 298 E N -0.097 120.103 120.200 0.000 0.000 2.085 298 E HA -0.272 4.077 4.350 -0.000 0.000 0.194 298 E C 2.251 178.749 176.600 -0.170 0.000 0.994 298 E CA 1.244 57.619 56.400 -0.042 0.000 0.801 298 E CB -0.296 29.425 29.700 0.035 0.000 0.743 298 E HN 0.538 nan 8.360 nan 0.000 0.453 299 A N 0.885 123.592 122.820 -0.189 0.000 1.933 299 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 299 A C 2.200 179.611 177.584 -0.289 0.000 1.175 299 A CA 1.099 53.017 52.037 -0.197 0.000 0.628 299 A CB -0.594 18.311 19.000 -0.159 0.000 0.814 299 A HN 0.307 nan 8.150 nan 0.000 0.444 300 L N -1.193 119.751 121.223 -0.464 0.000 2.017 300 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 300 L C 2.484 179.067 176.870 -0.479 0.000 1.073 300 L CA 1.323 55.853 54.840 -0.517 0.000 0.745 300 L CB -0.451 41.162 42.059 -0.743 0.000 0.894 300 L HN 0.425 nan 8.230 nan 0.000 0.432 301 I N -0.068 120.139 120.570 -0.605 0.000 2.546 301 I HA -0.216 3.954 4.170 -0.000 0.000 0.255 301 I C 2.262 178.243 176.117 -0.227 0.000 1.163 301 I CA 1.491 62.523 61.300 -0.447 0.000 1.457 301 I CB -0.284 37.380 38.000 -0.561 0.000 1.092 301 I HN 0.079 nan 8.210 nan 0.000 0.434 302 K N 0.166 120.452 120.400 -0.189 0.000 2.365 302 K HA 0.051 4.371 4.320 -0.000 0.000 0.199 302 K C 1.783 178.324 176.600 -0.098 0.000 1.045 302 K CA 0.987 57.210 56.287 -0.107 0.000 0.962 302 K CB -0.124 32.326 32.500 -0.083 0.000 0.759 302 K HN 0.392 nan 8.250 nan 0.000 0.469 303 A N 0.999 123.741 122.820 -0.129 0.000 2.238 303 A HA 0.314 4.633 4.320 -0.000 0.000 0.210 303 A C 0.887 178.417 177.584 -0.089 0.000 1.179 303 A CA -0.026 51.951 52.037 -0.101 0.000 0.827 303 A CB 0.070 19.004 19.000 -0.111 0.000 0.856 303 A HN 0.233 nan 8.150 nan 0.000 0.488 304 A N 0.909 123.667 122.820 -0.104 0.000 2.406 304 A HA 0.523 4.843 4.320 -0.000 0.000 0.243 304 A C -2.449 175.110 177.584 -0.043 0.000 1.082 304 A CA -1.080 50.911 52.037 -0.078 0.000 0.786 304 A CB -0.450 18.498 19.000 -0.087 0.000 1.029 304 A HN 0.210 nan 8.150 nan 0.000 0.495 305 P HA 0.192 nan 4.420 nan 0.000 0.268 305 P C -0.277 177.019 177.300 -0.006 0.000 1.205 305 P CA 0.415 63.506 63.100 -0.015 0.000 0.771 305 P CB 0.466 32.160 31.700 -0.010 0.000 0.858 306 Q N -1.569 118.229 119.800 -0.003 0.000 2.393 306 Q HA -0.151 4.188 4.340 -0.000 0.000 0.211 306 Q C 0.293 176.299 176.000 0.009 0.000 0.653 306 Q CA 0.823 56.629 55.803 0.005 0.000 1.331 306 Q CB -2.060 26.685 28.738 0.012 0.000 1.349 306 Q HN 0.730 nan 8.270 nan 0.000 0.824 307 S N 0.000 115.699 115.700 -0.001 0.000 2.498 307 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 307 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 307 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 307 S HN 0.000 nan 8.310 nan 0.000 0.517