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 2qds_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 EXXXQVLYGN CILKEKXXXX LGNLSFADVK DATA SEQUENCE AYPQTLERLK AMKLPIKTVI GGHDSPLXXX XXXXXXXXXX XXXXXXXXHG DATA SEQUENCE PELIDHYEAL IKAAP 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 0.000 177.586 177.584 0.004 0.000 1.274 41 A CA 0.000 52.046 52.037 0.015 0.000 0.836 41 A CB 0.000 19.025 19.000 0.042 0.000 0.831 42 G N -0.273 108.518 108.800 -0.015 0.000 2.450 42 G HA2 0.225 4.185 3.960 -0.000 0.000 0.220 42 G HA3 0.225 4.185 3.960 -0.000 0.000 0.220 42 G C 0.615 175.591 174.900 0.127 0.000 1.130 42 G CA 1.747 46.799 45.100 -0.080 0.000 0.760 42 G HN 1.142 nan 8.290 nan 0.000 0.557 43 M N 0.350 120.057 119.600 0.178 0.000 2.470 43 M HA 0.486 4.965 4.480 -0.000 0.000 0.285 43 M C -1.404 174.980 176.300 0.141 0.000 1.213 43 M CA -0.638 54.781 55.300 0.199 0.000 0.901 43 M CB 2.377 35.125 32.600 0.247 0.000 1.718 43 M HN 0.107 nan 8.290 nan 0.000 0.469 44 S N 3.435 119.216 115.700 0.134 0.000 2.568 44 S HA 0.849 5.319 4.470 -0.000 0.000 0.293 44 S C -1.530 173.152 174.600 0.137 0.000 1.089 44 S CA -0.871 57.399 58.200 0.117 0.000 0.945 44 S CB 2.197 65.453 63.200 0.092 0.000 1.077 44 S HN 0.768 nan 8.310 nan 0.000 0.485 45 L N 1.875 123.190 121.223 0.153 0.000 2.406 45 L HA 0.730 5.070 4.340 -0.000 0.000 0.270 45 L C -1.106 175.920 176.870 0.261 0.000 0.982 45 L CA 0.263 55.233 54.840 0.216 0.000 0.843 45 L CB 1.655 43.850 42.059 0.227 0.000 1.225 45 L HN 0.954 nan 8.230 nan 0.000 0.412 46 T N 3.643 118.333 114.554 0.227 0.000 2.886 46 T HA 0.328 4.677 4.350 -0.000 0.000 0.292 46 T C -0.798 173.781 174.700 -0.201 0.000 1.012 46 T CA -0.416 61.722 62.100 0.063 0.000 0.982 46 T CB 1.770 70.642 68.868 0.007 0.000 1.018 46 T HN 0.628 nan 8.240 nan 0.000 0.451 47 Q N 2.226 121.655 119.800 -0.619 0.000 2.289 47 Q HA 0.252 4.592 4.340 -0.000 0.000 0.273 47 Q C 0.571 176.278 176.000 -0.487 0.000 1.029 47 Q CA -0.081 55.058 55.803 -1.106 0.000 0.896 47 Q CB 0.855 29.013 28.738 -0.967 0.000 1.182 47 Q HN 0.602 nan 8.270 nan 0.000 0.385 48 V N 2.849 122.525 119.914 -0.396 0.000 2.436 48 V HA 0.156 4.276 4.120 -0.000 0.000 0.240 48 V C -0.040 175.940 176.094 -0.191 0.000 1.040 48 V CA 1.471 63.641 62.300 -0.217 0.000 1.052 48 V CB 1.042 32.773 31.823 -0.153 0.000 0.707 48 V HN 0.735 nan 8.190 nan 0.000 0.469 49 S N -1.168 114.407 115.700 -0.208 0.000 2.616 49 S HA 0.541 5.011 4.470 -0.000 0.000 0.276 49 S C 0.145 174.665 174.600 -0.133 0.000 1.159 49 S CA 0.349 58.465 58.200 -0.141 0.000 1.000 49 S CB 0.652 63.800 63.200 -0.087 0.000 1.117 49 S HN 1.654 nan 8.310 nan 0.000 0.464 50 G N 6.585 115.318 108.800 -0.112 0.000 2.660 50 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.321 50 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.321 50 G C -1.505 173.372 174.900 -0.038 0.000 1.246 50 G CA 0.522 45.580 45.100 -0.070 0.000 1.000 50 G HN 0.664 nan 8.290 nan 0.000 0.550 51 P HA 0.235 nan 4.420 nan 0.000 0.245 51 P C 0.354 177.609 177.300 -0.076 0.000 1.212 51 P CA 0.623 63.638 63.100 -0.142 0.000 0.774 51 P CB 0.093 31.417 31.700 -0.627 0.000 0.999 52 V N 1.388 121.250 119.914 -0.086 0.000 2.364 52 V HA 0.210 4.330 4.120 -0.000 0.000 0.272 52 V C -0.258 175.811 176.094 -0.042 0.000 1.036 52 V CA -0.325 61.877 62.300 -0.164 0.000 0.880 52 V CB -0.151 31.431 31.823 -0.400 0.000 0.991 52 V HN -0.042 nan 8.190 nan 0.000 0.460 53 Y N 2.879 123.096 120.300 -0.138 0.000 2.485 53 Y HA 0.661 5.211 4.550 -0.000 0.000 0.345 53 Y C 0.088 175.943 175.900 -0.075 0.000 0.998 53 Y CA -1.015 57.062 58.100 -0.038 0.000 1.059 53 Y CB 2.193 40.728 38.460 0.126 0.000 1.234 53 Y HN 0.349 nan 8.280 nan 0.000 0.461 54 V N 3.358 123.323 119.914 0.084 0.000 2.483 54 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 54 V C -0.581 175.576 176.094 0.105 0.000 1.035 54 V CA -0.987 61.349 62.300 0.060 0.000 0.896 54 V CB 1.536 33.385 31.823 0.044 0.000 0.986 54 V HN 0.489 nan 8.190 nan 0.000 0.447 55 V N 3.797 123.762 119.914 0.085 0.000 2.370 55 V HA 0.384 4.504 4.120 -0.000 0.000 0.279 55 V C 0.075 176.236 176.094 0.112 0.000 1.029 55 V CA -0.483 61.881 62.300 0.107 0.000 0.870 55 V CB 1.460 33.338 31.823 0.092 0.000 0.984 55 V HN 0.981 nan 8.190 nan 0.000 0.451 56 E N 3.576 123.852 120.200 0.127 0.000 2.092 56 E HA 0.279 4.629 4.350 -0.000 0.000 0.271 56 E C -1.181 175.527 176.600 0.178 0.000 0.919 56 E CA -0.586 55.897 56.400 0.139 0.000 0.760 56 E CB 1.004 30.775 29.700 0.118 0.000 1.106 56 E HN 0.719 nan 8.360 nan 0.000 0.408 57 D N 4.101 124.634 120.400 0.222 0.000 2.443 57 D HA 0.142 4.781 4.640 -0.000 0.000 0.221 57 D C -0.216 176.308 176.300 0.373 0.000 1.097 57 D CA -0.428 53.767 54.000 0.325 0.000 0.865 57 D CB 0.648 41.649 40.800 0.335 0.000 1.034 57 D HN 0.386 nan 8.370 nan 0.000 0.511 58 N N 2.945 121.824 118.700 0.298 0.000 2.322 58 N HA -0.037 4.702 4.740 -0.000 0.000 0.194 58 N C -0.300 175.269 175.510 0.098 0.000 1.126 58 N CA -0.009 53.145 53.050 0.173 0.000 0.845 58 N CB 0.110 38.625 38.487 0.047 0.000 0.976 58 N HN 0.459 nan 8.380 nan 0.000 0.475 59 Y N 0.752 121.114 120.300 0.104 0.000 2.480 59 Y HA 0.042 4.592 4.550 -0.000 0.000 0.338 59 Y C 0.563 176.378 175.900 -0.142 0.000 1.220 59 Y CA -0.065 57.945 58.100 -0.149 0.000 1.430 59 Y CB 0.019 38.380 38.460 -0.165 0.000 1.311 59 Y HN 0.049 nan 8.280 nan 0.000 0.575 68 Q N 3.036 123.096 119.800 0.433 0.000 2.304 68 Q HA 0.134 4.473 4.340 -0.000 0.000 0.315 68 Q C -0.239 176.083 176.000 0.537 0.000 1.075 68 Q CA 0.788 56.854 55.803 0.438 0.000 0.988 68 Q CB 0.715 29.621 28.738 0.280 0.000 1.146 68 Q HN 0.880 nan 8.270 nan 0.000 0.383 69 E N 3.061 123.508 120.200 0.411 0.000 2.293 69 E HA 0.450 4.800 4.350 -0.000 0.000 0.270 69 E C -1.431 175.201 176.600 0.054 0.000 0.879 69 E CA -0.913 55.543 56.400 0.093 0.000 0.756 69 E CB 1.196 30.809 29.700 -0.146 0.000 1.208 69 E HN 0.451 nan 8.360 nan 0.000 0.428 70 N N 1.556 120.238 118.700 -0.029 0.000 2.372 70 N HA 0.511 5.251 4.740 -0.000 0.000 0.291 70 N C -0.939 174.644 175.510 0.122 0.000 1.024 70 N CA -0.683 52.412 53.050 0.075 0.000 0.873 70 N CB 1.862 40.417 38.487 0.114 0.000 1.206 70 N HN 0.515 nan 8.380 nan 0.000 0.486 71 S N 0.851 116.586 115.700 0.060 0.000 2.810 71 S HA 0.679 5.149 4.470 -0.000 0.000 0.315 71 S C -0.347 174.138 174.600 -0.192 0.000 1.138 71 S CA -0.651 57.490 58.200 -0.097 0.000 0.889 71 S CB 1.673 64.837 63.200 -0.059 0.000 1.236 71 S HN 0.408 nan 8.310 nan 0.000 0.548 72 M N 1.031 120.434 119.600 -0.329 0.000 2.631 72 M HA 0.632 5.112 4.480 -0.000 0.000 0.288 72 M C -1.722 174.487 176.300 -0.152 0.000 1.260 72 M CA -0.759 54.415 55.300 -0.211 0.000 0.842 72 M CB 2.240 34.682 32.600 -0.263 0.000 1.743 72 M HN 0.315 nan 8.290 nan 0.000 0.461 73 V N 0.830 120.681 119.914 -0.105 0.000 2.760 73 V HA 0.440 4.560 4.120 -0.000 0.000 0.309 73 V C -1.902 174.098 176.094 -0.156 0.000 1.077 73 V CA -0.724 61.453 62.300 -0.205 0.000 0.910 73 V CB 2.252 33.864 31.823 -0.352 0.000 1.008 73 V HN 0.748 nan 8.190 nan 0.000 0.424 74 Y N 3.998 124.125 120.300 -0.288 0.000 2.328 74 Y HA 0.645 5.195 4.550 -0.000 0.000 0.333 74 Y C -0.901 174.832 175.900 -0.277 0.000 0.958 74 Y CA -1.069 56.944 58.100 -0.145 0.000 1.167 74 Y CB 1.381 39.876 38.460 0.058 0.000 1.151 74 Y HN 0.550 nan 8.280 nan 0.000 0.470 75 F N 5.363 125.113 119.950 -0.334 0.000 2.377 75 F HA 0.466 4.993 4.527 -0.000 0.000 0.360 75 F C 0.957 176.640 175.800 -0.195 0.000 1.147 75 F CA -0.264 57.605 58.000 -0.219 0.000 1.170 75 F CB 0.504 39.343 39.000 -0.269 0.000 1.339 75 F HN 0.644 nan 8.300 nan 0.000 0.552 76 G N 0.988 109.902 108.800 0.189 0.000 2.522 76 G HA2 0.469 4.429 3.960 -0.000 0.000 0.304 76 G HA3 0.469 4.429 3.960 -0.000 0.000 0.304 76 G C 0.771 175.769 174.900 0.164 0.000 1.210 76 G CA -0.248 45.019 45.100 0.277 0.000 0.960 76 G HN 0.688 nan 8.290 nan 0.000 0.497 77 A N -0.479 122.429 122.820 0.147 0.000 1.969 77 A HA 0.047 4.367 4.320 -0.000 0.000 0.218 77 A C 2.045 179.678 177.584 0.080 0.000 1.169 77 A CA 1.543 53.638 52.037 0.096 0.000 0.635 77 A CB -0.134 18.916 19.000 0.083 0.000 0.810 77 A HN 0.577 nan 8.150 nan 0.000 0.445 78 K N -1.864 118.586 120.400 0.082 0.000 2.360 78 K HA 0.381 4.700 4.320 -0.000 0.000 0.196 78 K C 0.611 177.249 176.600 0.062 0.000 1.049 78 K CA 0.481 56.805 56.287 0.062 0.000 1.049 78 K CB 0.808 33.338 32.500 0.050 0.000 0.881 78 K HN 0.472 nan 8.250 nan 0.000 0.542 79 G N 0.007 108.853 108.800 0.077 0.000 2.322 79 G HA2 0.267 4.227 3.960 -0.000 0.000 0.295 79 G HA3 0.267 4.227 3.960 -0.000 0.000 0.295 79 G C -1.845 173.088 174.900 0.054 0.000 1.369 79 G CA -0.850 44.286 45.100 0.061 0.000 0.821 79 G HN -0.148 nan 8.290 nan 0.000 0.536 80 V N 0.246 120.154 119.914 -0.009 0.000 2.483 80 V HA 0.711 4.831 4.120 -0.000 0.000 0.295 80 V C 0.058 176.071 176.094 -0.135 0.000 1.035 80 V CA -0.499 61.727 62.300 -0.122 0.000 0.896 80 V CB 1.723 33.413 31.823 -0.222 0.000 0.986 80 V HN 0.799 nan 8.190 nan 0.000 0.447 81 T N 3.994 118.473 114.554 -0.126 0.000 2.770 81 T HA 0.522 4.872 4.350 -0.000 0.000 0.283 81 T C -0.319 174.251 174.700 -0.217 0.000 0.988 81 T CA -0.301 61.719 62.100 -0.133 0.000 0.957 81 T CB 1.437 70.281 68.868 -0.040 0.000 0.930 81 T HN 0.362 nan 8.240 nan 0.000 0.443 82 V N 4.192 123.907 119.914 -0.332 0.000 2.439 82 V HA 0.398 4.518 4.120 -0.000 0.000 0.282 82 V C -0.020 175.897 176.094 -0.294 0.000 1.039 82 V CA -0.696 61.366 62.300 -0.397 0.000 0.913 82 V CB 1.681 33.060 31.823 -0.740 0.000 0.983 82 V HN 0.678 nan 8.190 nan 0.000 0.460 83 V N 4.085 123.858 119.914 -0.235 0.000 2.293 83 V HA 0.826 4.946 4.120 -0.000 0.000 0.275 83 V C 0.509 176.449 176.094 -0.256 0.000 1.021 83 V CA 0.162 62.328 62.300 -0.222 0.000 0.815 83 V CB 0.558 32.242 31.823 -0.231 0.000 1.025 83 V HN 1.306 nan 8.190 nan 0.000 0.448 84 G N 4.079 112.795 108.800 -0.141 0.000 3.322 84 G HA2 0.207 4.166 3.960 -0.000 0.000 0.686 84 G HA3 0.207 4.166 3.960 -0.000 0.000 0.686 84 G C 0.398 175.279 174.900 -0.032 0.000 1.015 84 G CA -0.113 44.951 45.100 -0.059 0.000 0.826 84 G HN 1.315 nan 8.290 nan 0.000 0.538 85 A N 2.338 125.195 122.820 0.063 0.000 2.206 85 A HA 0.608 4.928 4.320 -0.000 0.000 0.211 85 A C 1.963 179.807 177.584 0.433 0.000 1.158 85 A CA 2.096 54.302 52.037 0.282 0.000 0.761 85 A CB -0.675 18.531 19.000 0.343 0.000 0.801 85 A HN 3.084 nan 8.150 nan 0.000 0.473 86 T N -5.758 108.922 114.554 0.210 0.000 0.541 86 T HA -0.286 4.064 4.350 -0.000 0.000 0.774 86 T C 0.429 175.273 174.700 0.239 0.000 0.992 86 T CA 0.866 63.067 62.100 0.169 0.000 4.077 86 T CB -1.588 67.419 68.868 0.233 0.000 2.303 86 T HN 0.547 nan 8.240 nan 0.000 0.398 87 W N 1.789 123.247 121.300 0.263 0.000 2.358 87 W HA 0.159 4.818 4.660 -0.000 0.000 0.303 87 W C 1.959 178.659 176.519 0.302 0.000 1.208 87 W CA 1.418 58.967 57.345 0.340 0.000 1.274 87 W CB -0.284 29.463 29.460 0.479 0.000 1.138 87 W HN 1.213 nan 8.180 nan 0.000 0.515 88 T N -5.984 108.807 114.554 0.395 0.000 2.841 88 T HA 0.300 4.649 4.350 -0.000 0.000 0.296 88 T C -2.345 172.377 174.700 0.037 0.000 1.166 88 T CA -1.822 60.375 62.100 0.162 0.000 1.007 88 T CB 1.779 70.665 68.868 0.031 0.000 1.253 88 T HN -0.461 nan 8.240 nan 0.000 0.511 89 P HA -0.048 nan 4.420 nan 0.000 0.216 89 P C 0.805 177.964 177.300 -0.235 0.000 1.150 89 P CA 1.089 64.138 63.100 -0.085 0.000 0.843 89 P CB -0.008 31.689 31.700 -0.006 0.000 0.787 90 D N -1.403 118.889 120.400 -0.180 0.000 2.117 90 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 90 D C 2.034 178.131 176.300 -0.338 0.000 0.982 90 D CA 1.954 55.810 54.000 -0.239 0.000 0.828 90 D CB -1.027 39.682 40.800 -0.151 0.000 0.967 90 D HN 0.252 nan 8.370 nan 0.000 0.464 91 T N -1.114 113.254 114.554 -0.310 0.000 2.821 91 T HA -0.005 4.345 4.350 -0.000 0.000 0.267 91 T C 2.093 176.658 174.700 -0.226 0.000 1.046 91 T CA 1.376 63.266 62.100 -0.351 0.000 1.139 91 T CB -0.329 68.418 68.868 -0.202 0.000 0.871 91 T HN 0.066 nan 8.240 nan 0.000 0.454 92 A N 2.112 124.764 122.820 -0.280 0.000 1.883 92 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 92 A C 2.531 179.617 177.584 -0.829 0.000 1.186 92 A CA 1.855 53.599 52.037 -0.489 0.000 0.624 92 A CB -0.881 17.599 19.000 -0.868 0.000 0.822 92 A HN 0.557 nan 8.150 nan 0.000 0.444 93 R N -0.532 119.297 120.500 -1.118 0.000 2.091 93 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 93 R C 1.952 178.010 176.300 -0.403 0.000 1.136 93 R CA 1.644 57.079 56.100 -1.108 0.000 0.959 93 R CB -0.190 29.580 30.300 -0.882 0.000 0.856 93 R HN 0.488 nan 8.270 nan 0.000 0.437 94 E N 0.653 120.690 120.200 -0.273 0.000 2.077 94 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 94 E C 1.939 178.547 176.600 0.012 0.000 0.989 94 E CA 0.890 57.237 56.400 -0.089 0.000 0.800 94 E CB -0.318 29.352 29.700 -0.050 0.000 0.746 94 E HN 0.266 nan 8.360 nan 0.000 0.452 95 L N 0.766 122.018 121.223 0.048 0.000 2.056 95 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 95 L C 2.357 179.394 176.870 0.278 0.000 1.078 95 L CA 1.934 56.889 54.840 0.191 0.000 0.749 95 L CB -0.727 41.514 42.059 0.303 0.000 0.901 95 L HN 0.239 nan 8.230 nan 0.000 0.433 96 H N -0.514 118.636 119.070 0.133 0.000 2.387 96 H HA -0.193 4.363 4.556 -0.000 0.000 0.299 96 H C 2.079 177.486 175.328 0.132 0.000 1.099 96 H CA 1.569 57.744 56.048 0.212 0.000 1.315 96 H CB 0.304 30.188 29.762 0.204 0.000 1.380 96 H HN 0.353 nan 8.280 nan 0.000 0.513 97 K N 0.254 120.678 120.400 0.041 0.000 2.063 97 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 97 K C 2.366 178.985 176.600 0.033 0.000 1.048 97 K CA 1.443 57.713 56.287 -0.029 0.000 0.928 97 K CB -0.001 32.484 32.500 -0.024 0.000 0.713 97 K HN 0.298 nan 8.250 nan 0.000 0.442 98 L N 0.572 121.848 121.223 0.089 0.000 2.056 98 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 98 L C 2.324 179.276 176.870 0.138 0.000 1.078 98 L CA 0.996 55.899 54.840 0.106 0.000 0.749 98 L CB -0.416 41.721 42.059 0.129 0.000 0.901 98 L HN 0.176 nan 8.230 nan 0.000 0.433 99 I N -0.376 120.321 120.570 0.211 0.000 2.208 99 I HA -0.249 3.920 4.170 -0.000 0.000 0.245 99 I C 1.510 177.764 176.117 0.227 0.000 1.097 99 I CA 1.162 62.640 61.300 0.296 0.000 1.363 99 I CB -0.196 38.005 38.000 0.335 0.000 1.051 99 I HN 0.211 nan 8.210 nan 0.000 0.413 103 V N -0.229 119.637 119.914 -0.080 0.000 2.788 103 V HA 0.211 4.331 4.120 -0.000 0.000 0.241 103 V C 0.517 176.460 176.094 -0.252 0.000 1.083 103 V CA 1.014 63.155 62.300 -0.264 0.000 1.103 103 V CB 1.354 32.812 31.823 -0.608 0.000 0.800 103 V HN 0.164 nan 8.190 nan 0.000 0.476 104 S N -1.116 114.544 115.700 -0.067 0.000 2.536 104 S HA 0.482 4.952 4.470 -0.000 0.000 0.271 104 S C 0.148 174.802 174.600 0.090 0.000 1.134 104 S CA -0.667 57.548 58.200 0.025 0.000 0.897 104 S CB 1.840 65.141 63.200 0.169 0.000 1.094 104 S HN 0.255 nan 8.310 nan 0.000 0.473 105 R N 1.468 122.006 120.500 0.065 0.000 2.317 105 R HA 0.204 4.544 4.340 -0.000 0.000 0.208 105 R C 0.455 176.808 176.300 0.089 0.000 0.914 105 R CA 0.177 56.319 56.100 0.070 0.000 1.060 105 R CB 0.148 30.474 30.300 0.042 0.000 1.015 105 R HN 0.461 nan 8.270 nan 0.000 0.498 109 V N 2.771 122.709 119.914 0.041 0.000 2.397 109 V HA 0.060 4.180 4.120 -0.000 0.000 0.262 109 V C 1.971 178.038 176.094 -0.045 0.000 1.047 109 V CA 0.035 62.317 62.300 -0.030 0.000 1.003 109 V CB 0.261 32.056 31.823 -0.047 0.000 1.037 109 V HN 0.473 nan 8.190 nan 0.000 0.480 110 L N 3.697 124.884 121.223 -0.059 0.000 2.127 110 L HA 0.209 4.549 4.340 -0.000 0.000 0.203 110 L C 1.039 177.866 176.870 -0.070 0.000 1.080 110 L CA 0.893 55.706 54.840 -0.045 0.000 0.768 110 L CB 0.077 42.119 42.059 -0.028 0.000 0.924 110 L HN 0.810 nan 8.230 nan 0.000 0.444 111 E N -0.710 119.419 120.200 -0.119 0.000 2.407 111 E HA 0.380 4.730 4.350 -0.000 0.000 0.279 111 E C -1.575 174.870 176.600 -0.258 0.000 1.012 111 E CA -0.585 55.730 56.400 -0.142 0.000 0.800 111 E CB 2.867 32.516 29.700 -0.085 0.000 1.276 111 E HN -0.206 nan 8.360 nan 0.000 0.452 112 V N 2.201 121.943 119.914 -0.286 0.000 2.604 112 V HA 0.538 4.657 4.120 -0.000 0.000 0.305 112 V C -0.862 175.118 176.094 -0.191 0.000 1.043 112 V CA -0.812 61.250 62.300 -0.397 0.000 0.888 112 V CB 1.344 32.738 31.823 -0.715 0.000 0.995 112 V HN 0.675 nan 8.190 nan 0.000 0.429 113 I N 5.843 126.330 120.570 -0.139 0.000 2.336 113 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 113 I C 0.179 176.290 176.117 -0.009 0.000 0.991 113 I CA -0.245 61.045 61.300 -0.017 0.000 1.227 113 I CB 1.225 39.252 38.000 0.046 0.000 1.366 113 I HN 0.626 nan 8.210 nan 0.000 0.466 114 N N 4.395 123.111 118.700 0.026 0.000 2.415 114 N HA 0.081 4.821 4.740 -0.000 0.000 0.246 114 N C 1.015 176.563 175.510 0.065 0.000 1.078 114 N CA -0.222 52.855 53.050 0.044 0.000 0.942 114 N CB 0.919 39.435 38.487 0.048 0.000 1.140 114 N HN 0.666 nan 8.380 nan 0.000 0.501 115 T N -1.227 113.357 114.554 0.051 0.000 3.085 115 T HA -0.036 4.313 4.350 -0.000 0.000 0.263 115 T C 0.461 175.148 174.700 -0.021 0.000 1.127 115 T CA 0.417 62.533 62.100 0.028 0.000 1.103 115 T CB -0.332 68.572 68.868 0.060 0.000 0.921 115 T HN 0.647 nan 8.240 nan 0.000 0.510 116 N N 0.028 118.725 118.700 -0.005 0.000 3.277 116 N HA 0.204 4.944 4.740 -0.000 0.000 0.278 116 N C 0.045 175.604 175.510 0.081 0.000 1.544 116 N CA -0.884 52.165 53.050 -0.002 0.000 0.869 116 N CB 0.152 38.549 38.487 -0.151 0.000 1.584 116 N HN 0.104 nan 8.380 nan 0.000 0.564 117 Y N -1.894 118.425 120.300 0.032 0.000 2.490 117 Y HA 0.419 4.969 4.550 -0.000 0.000 0.281 117 Y C 0.121 176.241 175.900 0.367 0.000 1.174 117 Y CA -0.296 57.905 58.100 0.169 0.000 1.295 117 Y CB -0.720 37.832 38.460 0.153 0.000 1.062 117 Y HN 0.421 nan 8.280 nan 0.000 0.522 118 H N 0.712 119.551 119.070 -0.384 0.000 2.603 118 H HA 0.047 4.602 4.556 -0.000 0.000 0.370 118 H C 1.180 176.515 175.328 0.010 0.000 1.225 118 H CA 0.275 56.098 56.048 -0.374 0.000 1.410 118 H CB 1.419 30.917 29.762 -0.440 0.000 1.495 118 H HN 0.333 nan 8.280 nan 0.000 0.602 119 T N -1.299 113.274 114.554 0.032 0.000 2.759 119 T HA -0.212 4.137 4.350 -0.000 0.000 0.269 119 T C 1.316 176.114 174.700 0.164 0.000 1.042 119 T CA 1.437 63.647 62.100 0.184 0.000 1.140 119 T CB -0.226 68.639 68.868 -0.005 0.000 0.864 119 T HN 0.702 nan 8.240 nan 0.000 0.455 120 D N 0.940 121.183 120.400 -0.262 0.000 2.312 120 D HA -0.080 4.560 4.640 -0.000 0.000 0.211 120 D C 2.000 178.110 176.300 -0.315 0.000 0.964 120 D CA 0.450 53.962 54.000 -0.814 0.000 0.877 120 D CB -0.209 39.732 40.800 -1.432 0.000 0.924 120 D HN 0.263 nan 8.370 nan 0.000 0.515 121 R N -0.156 120.298 120.500 -0.076 0.000 2.307 121 R HA 0.432 4.772 4.340 -0.000 0.000 0.200 121 R C 1.208 177.569 176.300 0.102 0.000 0.893 121 R CA 0.767 56.871 56.100 0.006 0.000 1.042 121 R CB 0.396 30.696 30.300 -0.001 0.000 1.059 121 R HN 0.298 nan 8.270 nan 0.000 0.530 122 A N -0.471 122.467 122.820 0.196 0.000 2.498 122 A HA 0.313 4.633 4.320 -0.000 0.000 0.238 122 A C 1.794 179.554 177.584 0.294 0.000 1.225 122 A CA 0.462 52.626 52.037 0.211 0.000 0.978 122 A CB 0.114 19.215 19.000 0.169 0.000 1.142 122 A HN 0.213 nan 8.150 nan 0.000 0.552 123 G N 0.446 109.510 108.800 0.440 0.000 2.450 123 G HA2 0.002 3.962 3.960 -0.000 0.000 0.220 123 G HA3 0.002 3.962 3.960 -0.000 0.000 0.220 123 G C 1.346 176.439 174.900 0.322 0.000 1.130 123 G CA 1.317 46.726 45.100 0.516 0.000 0.760 123 G HN 0.716 nan 8.290 nan 0.000 0.557 124 G N 0.394 109.372 108.800 0.297 0.000 2.744 124 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.211 124 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.211 124 G C 1.547 176.562 174.900 0.192 0.000 1.143 124 G CA 0.552 45.770 45.100 0.197 0.000 0.788 124 G HN 0.319 nan 8.290 nan 0.000 0.534 125 N N 1.801 120.656 118.700 0.260 0.000 2.091 125 N HA -0.190 4.550 4.740 -0.000 0.000 0.193 125 N C 2.482 178.062 175.510 0.117 0.000 1.021 125 N CA 1.472 54.658 53.050 0.227 0.000 0.862 125 N CB -0.492 38.031 38.487 0.061 0.000 1.018 125 N HN 0.323 nan 8.380 nan 0.000 0.429 126 A N -0.102 122.748 122.820 0.050 0.000 1.908 126 A HA -0.215 4.104 4.320 -0.000 0.000 0.218 126 A C 2.204 179.777 177.584 -0.019 0.000 1.181 126 A CA 1.423 53.467 52.037 0.011 0.000 0.627 126 A CB -1.013 17.998 19.000 0.019 0.000 0.818 126 A HN 0.463 nan 8.150 nan 0.000 0.445 127 Y N -1.134 119.059 120.300 -0.177 0.000 2.163 127 Y HA -0.220 4.330 4.550 -0.000 0.000 0.288 127 Y C 2.146 177.883 175.900 -0.271 0.000 1.136 127 Y CA 1.784 59.702 58.100 -0.303 0.000 1.147 127 Y CB -0.526 37.613 38.460 -0.534 0.000 0.987 127 Y HN 0.460 nan 8.280 nan 0.000 0.509 128 W N 0.888 122.185 121.300 -0.004 0.000 2.358 128 W HA -0.166 4.493 4.660 -0.000 0.000 0.303 128 W C 2.407 178.818 176.519 -0.179 0.000 1.208 128 W CA 1.273 58.553 57.345 -0.109 0.000 1.274 128 W CB -0.247 29.199 29.460 -0.023 0.000 1.138 128 W HN -0.115 nan 8.180 nan 0.000 0.515 129 K N 0.387 120.829 120.400 0.070 0.000 2.097 129 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 129 K C 2.218 178.765 176.600 -0.088 0.000 1.049 129 K CA 1.824 58.104 56.287 -0.010 0.000 0.933 129 K CB -0.622 31.869 32.500 -0.015 0.000 0.717 129 K HN 0.170 nan 8.250 nan 0.000 0.442 130 S N 1.224 116.822 115.700 -0.170 0.000 2.419 130 S HA -0.094 4.376 4.470 -0.000 0.000 0.233 130 S C 1.243 175.702 174.600 -0.235 0.000 1.016 130 S CA 0.412 58.489 58.200 -0.204 0.000 0.974 130 S CB -0.760 62.294 63.200 -0.242 0.000 0.786 130 S HN 0.354 nan 8.310 nan 0.000 0.492 134 A N 1.381 124.199 122.820 -0.003 0.000 2.401 134 A HA 0.631 4.950 4.320 -0.000 0.000 0.259 134 A C 0.411 177.988 177.584 -0.012 0.000 1.103 134 A CA -0.115 51.920 52.037 -0.003 0.000 0.789 134 A CB 0.556 19.576 19.000 0.034 0.000 1.035 134 A HN 0.053 nan 8.150 nan 0.000 0.491 135 K N 1.146 121.522 120.400 -0.040 0.000 2.295 135 K HA 0.311 4.631 4.320 -0.000 0.000 0.270 135 K C -0.520 176.045 176.600 -0.058 0.000 1.011 135 K CA -0.145 56.112 56.287 -0.050 0.000 0.953 135 K CB 1.064 33.528 32.500 -0.060 0.000 0.956 135 K HN 0.353 nan 8.250 nan 0.000 0.477 136 V N 3.175 123.056 119.914 -0.055 0.000 2.347 136 V HA 0.219 4.339 4.120 -0.000 0.000 0.280 136 V C -0.142 175.904 176.094 -0.079 0.000 1.021 136 V CA -0.888 61.379 62.300 -0.056 0.000 0.847 136 V CB 1.585 33.392 31.823 -0.027 0.000 0.990 136 V HN 0.368 nan 8.190 nan 0.000 0.444 137 V N 4.723 124.592 119.914 -0.076 0.000 2.513 137 V HA 0.869 4.989 4.120 -0.000 0.000 0.299 137 V C 0.125 176.182 176.094 -0.062 0.000 1.035 137 V CA -0.112 62.127 62.300 -0.102 0.000 0.889 137 V CB 1.794 33.570 31.823 -0.077 0.000 0.988 137 V HN 1.042 nan 8.190 nan 0.000 0.440 138 S N 2.060 117.693 115.700 -0.112 0.000 2.672 138 S HA 0.641 5.111 4.470 -0.000 0.000 0.271 138 S C -0.327 174.252 174.600 -0.035 0.000 1.171 138 S CA -0.205 57.990 58.200 -0.008 0.000 0.817 138 S CB 1.798 65.002 63.200 0.007 0.000 1.150 138 S HN 1.022 nan 8.310 nan 0.000 0.478 139 T N -1.036 113.573 114.554 0.091 0.000 2.828 139 T HA 0.372 4.722 4.350 -0.000 0.000 0.290 139 T C 1.289 175.981 174.700 -0.014 0.000 1.019 139 T CA -0.264 61.881 62.100 0.076 0.000 1.031 139 T CB 0.761 69.685 68.868 0.093 0.000 1.001 139 T HN 0.904 nan 8.240 nan 0.000 0.531 140 R N 0.486 120.965 120.500 -0.035 0.000 2.096 140 R HA -0.234 4.106 4.340 -0.000 0.000 0.240 140 R C 2.438 178.700 176.300 -0.064 0.000 1.139 140 R CA 2.177 58.241 56.100 -0.061 0.000 0.952 140 R CB -0.511 29.752 30.300 -0.061 0.000 0.854 140 R HN 0.913 nan 8.270 nan 0.000 0.436 141 Q N -0.461 119.291 119.800 -0.080 0.000 2.084 141 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 141 Q C 1.689 177.653 176.000 -0.060 0.000 0.978 141 Q CA 2.280 58.028 55.803 -0.091 0.000 0.844 141 Q CB -0.047 28.603 28.738 -0.146 0.000 0.898 141 Q HN 0.396 nan 8.270 nan 0.000 0.426 142 T N 1.049 115.593 114.554 -0.017 0.000 2.720 142 T HA -0.168 4.181 4.350 -0.000 0.000 0.268 142 T C 1.723 176.435 174.700 0.020 0.000 1.037 142 T CA 1.258 63.382 62.100 0.039 0.000 1.144 142 T CB -0.232 68.681 68.868 0.076 0.000 0.864 142 T HN 0.237 nan 8.240 nan 0.000 0.444 143 R N 1.269 121.760 120.500 -0.015 0.000 2.073 143 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 143 R C 1.732 178.004 176.300 -0.046 0.000 1.134 143 R CA 1.750 57.829 56.100 -0.034 0.000 0.952 143 R CB -0.745 29.520 30.300 -0.058 0.000 0.850 143 R HN 0.338 nan 8.270 nan 0.000 0.433 144 D N 0.795 121.159 120.400 -0.062 0.000 2.104 144 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 144 D C 2.088 178.328 176.300 -0.100 0.000 0.994 144 D CA 1.078 55.035 54.000 -0.072 0.000 0.830 144 D CB -0.291 40.465 40.800 -0.074 0.000 0.959 144 D HN 0.239 nan 8.370 nan 0.000 0.452 145 L N 0.083 121.209 121.223 -0.161 0.000 2.093 145 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 145 L C 2.530 179.217 176.870 -0.306 0.000 1.085 145 L CA 0.597 55.231 54.840 -0.344 0.000 0.755 145 L CB -0.207 41.487 42.059 -0.609 0.000 0.904 145 L HN 0.065 nan 8.230 nan 0.000 0.435 146 M N -0.132 119.424 119.600 -0.073 0.000 2.117 146 M HA -0.276 4.204 4.480 -0.000 0.000 0.262 146 M C 2.369 178.739 176.300 0.118 0.000 1.065 146 M CA 1.787 57.183 55.300 0.160 0.000 1.114 146 M CB -0.063 32.622 32.600 0.142 0.000 1.361 146 M HN 0.075 nan 8.290 nan 0.000 0.408 147 K N -0.258 120.155 120.400 0.021 0.000 2.063 147 K HA -0.184 4.135 4.320 -0.000 0.000 0.208 147 K C 1.900 178.530 176.600 0.050 0.000 1.048 147 K CA 2.072 58.372 56.287 0.021 0.000 0.928 147 K CB -0.105 32.387 32.500 -0.014 0.000 0.713 147 K HN 0.521 nan 8.250 nan 0.000 0.442 148 S N -0.452 115.257 115.700 0.015 0.000 2.406 148 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 148 S C 0.948 175.582 174.600 0.057 0.000 1.030 148 S CA 1.092 59.303 58.200 0.018 0.000 0.958 148 S CB 0.103 63.288 63.200 -0.025 0.000 0.811 148 S HN 0.276 nan 8.310 nan 0.000 0.489 149 D N -0.660 119.779 120.400 0.064 0.000 2.469 149 D HA 0.208 4.848 4.640 -0.000 0.000 0.213 149 D C 0.883 177.347 176.300 0.274 0.000 1.135 149 D CA -0.304 53.769 54.000 0.122 0.000 0.834 149 D CB -0.232 40.572 40.800 0.007 0.000 1.009 149 D HN 0.443 nan 8.370 nan 0.000 0.507 150 W N 2.017 123.391 121.300 0.124 0.000 2.335 150 W HA -0.261 4.398 4.660 -0.000 0.000 0.311 150 W C 1.840 178.431 176.519 0.120 0.000 1.213 150 W CA 1.813 59.248 57.345 0.150 0.000 1.274 150 W CB -0.010 29.522 29.460 0.120 0.000 1.148 150 W HN 0.051 nan 8.180 nan 0.000 0.498 151 A N 0.530 123.437 122.820 0.145 0.000 1.917 151 A HA -0.324 3.996 4.320 -0.000 0.000 0.219 151 A C 1.928 179.497 177.584 -0.024 0.000 1.182 151 A CA 2.220 54.272 52.037 0.024 0.000 0.633 151 A CB -1.236 17.821 19.000 0.095 0.000 0.819 151 A HN 0.565 nan 8.150 nan 0.000 0.448 152 E N -0.833 119.394 120.200 0.045 0.000 2.051 152 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 152 E C 1.815 178.445 176.600 0.050 0.000 0.991 152 E CA 1.433 57.884 56.400 0.085 0.000 0.799 152 E CB -0.205 29.587 29.700 0.154 0.000 0.748 152 E HN 0.494 nan 8.360 nan 0.000 0.449 153 I N 0.243 120.761 120.570 -0.087 0.000 2.439 153 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 153 I C 2.008 177.932 176.117 -0.322 0.000 1.139 153 I CA 0.739 61.858 61.300 -0.303 0.000 1.438 153 I CB 0.013 37.657 38.000 -0.593 0.000 1.085 153 I HN 0.015 nan 8.210 nan 0.000 0.427 154 V N 1.035 120.674 119.914 -0.459 0.000 2.343 154 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 154 V C 2.733 178.741 176.094 -0.143 0.000 1.051 154 V CA 1.772 63.844 62.300 -0.381 0.000 1.036 154 V CB -1.448 30.097 31.823 -0.464 0.000 0.654 154 V HN 0.540 nan 8.190 nan 0.000 0.451 155 A N -0.458 122.320 122.820 -0.071 0.000 1.902 155 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 155 A C 2.130 179.730 177.584 0.026 0.000 1.181 155 A CA 2.092 54.127 52.037 -0.003 0.000 0.623 155 A CB -0.756 18.263 19.000 0.032 0.000 0.818 155 A HN 0.537 nan 8.150 nan 0.000 0.443 156 F N 1.372 121.285 119.950 -0.062 0.000 2.102 156 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 156 F C 2.481 178.228 175.800 -0.088 0.000 1.105 156 F CA 2.340 60.328 58.000 -0.020 0.000 1.239 156 F CB -0.561 38.506 39.000 0.112 0.000 0.991 156 F HN 0.215 nan 8.300 nan 0.000 0.474 157 T N 0.550 115.092 114.554 -0.021 0.000 2.720 157 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 157 T C 1.944 176.465 174.700 -0.297 0.000 1.037 157 T CA 1.725 63.682 62.100 -0.239 0.000 1.144 157 T CB -0.311 68.267 68.868 -0.483 0.000 0.864 157 T HN 0.278 nan 8.240 nan 0.000 0.444 158 R N 0.714 121.102 120.500 -0.186 0.000 2.235 158 R HA 0.094 4.434 4.340 -0.000 0.000 0.213 158 R C 2.455 178.680 176.300 -0.126 0.000 1.059 158 R CA 0.674 56.710 56.100 -0.107 0.000 0.997 158 R CB -0.028 30.258 30.300 -0.023 0.000 0.884 158 R HN 0.380 nan 8.270 nan 0.000 0.462 159 K N -0.278 120.012 120.400 -0.184 0.000 2.057 159 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 159 K C 2.074 178.554 176.600 -0.199 0.000 1.049 159 K CA 1.493 57.664 56.287 -0.193 0.000 0.931 159 K CB -0.136 32.212 32.500 -0.254 0.000 0.714 159 K HN 0.269 nan 8.250 nan 0.000 0.440 160 G N 0.392 109.033 108.800 -0.264 0.000 2.494 160 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.216 160 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.216 160 G C 0.660 175.479 174.900 -0.135 0.000 1.140 160 G CA 0.125 45.107 45.100 -0.197 0.000 0.801 160 G HN 0.078 nan 8.290 nan 0.000 0.536 161 L N 1.000 122.134 121.223 -0.149 0.000 2.529 161 L HA 0.291 4.631 4.340 -0.000 0.000 0.246 161 L C -1.890 174.957 176.870 -0.040 0.000 1.394 161 L CA -1.520 53.263 54.840 -0.095 0.000 0.906 161 L CB 2.437 44.376 42.059 -0.200 0.000 1.170 161 L HN -0.098 nan 8.230 nan 0.000 0.501 162 P HA -0.201 nan 4.420 nan 0.000 0.219 162 P C 1.285 178.605 177.300 0.033 0.000 1.146 162 P CA 1.088 64.187 63.100 -0.002 0.000 0.808 162 P CB 0.185 31.880 31.700 -0.008 0.000 0.779 163 E N -0.826 119.413 120.200 0.066 0.000 2.338 163 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 163 E C 0.392 177.072 176.600 0.132 0.000 1.007 163 E CA 0.265 56.731 56.400 0.110 0.000 0.849 163 E CB -1.111 28.684 29.700 0.158 0.000 0.774 163 E HN 0.299 nan 8.360 nan 0.000 0.506 164 Y N 3.982 124.223 120.300 -0.097 0.000 2.425 164 Y HA 0.136 4.686 4.550 -0.000 0.000 0.331 164 Y C -2.021 173.795 175.900 -0.141 0.000 1.157 164 Y CA -2.256 55.667 58.100 -0.296 0.000 1.372 164 Y CB 0.599 38.754 38.460 -0.509 0.000 1.253 164 Y HN -0.063 nan 8.280 nan 0.000 0.536 165 P HA -0.014 nan 4.420 nan 0.000 0.274 165 P C -0.986 176.217 177.300 -0.161 0.000 1.231 165 P CA -0.175 62.754 63.100 -0.284 0.000 0.790 165 P CB 0.819 32.339 31.700 -0.301 0.000 0.951 166 D N 2.410 122.790 120.400 -0.033 0.000 2.508 166 D HA 0.144 4.784 4.640 -0.000 0.000 0.224 166 D C -0.142 176.203 176.300 0.075 0.000 1.171 166 D CA -0.013 54.007 54.000 0.033 0.000 1.006 166 D CB -0.897 39.923 40.800 0.034 0.000 1.073 166 D HN 0.217 nan 8.370 nan 0.000 0.513 167 L N 4.129 125.432 121.223 0.135 0.000 2.367 167 L HA 0.305 4.645 4.340 -0.000 0.000 0.275 167 L C -1.629 175.488 176.870 0.412 0.000 1.129 167 L CA -1.738 53.253 54.840 0.251 0.000 0.839 167 L CB 0.571 42.859 42.059 0.381 0.000 1.133 167 L HN 0.204 nan 8.230 nan 0.000 0.453 168 P HA 0.021 nan 4.420 nan 0.000 0.269 168 P C -0.441 176.974 177.300 0.192 0.000 1.215 168 P CA -0.610 62.633 63.100 0.238 0.000 0.780 168 P CB 0.521 32.286 31.700 0.107 0.000 0.898 169 L N 3.304 124.560 121.223 0.055 0.000 2.540 169 L HA 0.109 4.449 4.340 -0.000 0.000 0.276 169 L C -0.723 175.964 176.870 -0.304 0.000 1.212 169 L CA 0.605 55.213 54.840 -0.387 0.000 0.893 169 L CB -0.006 41.952 42.059 -0.169 0.000 1.138 169 L HN 0.060 nan 8.230 nan 0.000 0.491 170 V N 7.142 126.783 119.914 -0.455 0.000 2.462 170 V HA 0.332 4.451 4.120 -0.000 0.000 0.288 170 V C 0.056 175.985 176.094 -0.274 0.000 1.020 170 V CA -0.596 61.548 62.300 -0.260 0.000 0.857 170 V CB 1.275 32.995 31.823 -0.170 0.000 1.013 170 V HN 0.644 nan 8.190 nan 0.000 0.431 171 L N 6.091 127.200 121.223 -0.190 0.000 2.418 171 L HA 0.466 4.806 4.340 -0.000 0.000 0.265 171 L C -2.114 174.689 176.870 -0.111 0.000 1.143 171 L CA -1.724 53.024 54.840 -0.153 0.000 0.809 171 L CB 1.256 43.247 42.059 -0.114 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 -0.669 176.573 177.300 -0.097 0.000 1.195 172 P CA 0.038 63.087 63.100 -0.085 0.000 0.768 172 P CB 0.372 32.024 31.700 -0.080 0.000 0.838 173 N N 0.446 119.087 118.700 -0.099 0.000 2.171 173 N HA 0.072 4.812 4.740 -0.000 0.000 0.212 173 N C -0.832 174.596 175.510 -0.136 0.000 1.184 173 N CA 0.087 53.075 53.050 -0.105 0.000 0.888 173 N CB 0.148 38.586 38.487 -0.082 0.000 1.038 173 N HN 0.064 nan 8.380 nan 0.000 0.517 174 V N 1.225 121.035 119.914 -0.173 0.000 2.380 174 V HA 0.443 4.563 4.120 -0.000 0.000 0.286 174 V C -0.782 175.087 176.094 -0.374 0.000 1.015 174 V CA -0.830 61.309 62.300 -0.268 0.000 0.834 174 V CB 1.701 33.383 31.823 -0.234 0.000 1.009 174 V HN -0.064 nan 8.190 nan 0.000 0.428 175 V N 4.705 124.371 119.914 -0.415 0.000 2.409 175 V HA 0.502 4.622 4.120 -0.000 0.000 0.291 175 V C -0.423 175.407 176.094 -0.441 0.000 1.020 175 V CA -0.650 61.444 62.300 -0.344 0.000 0.848 175 V CB 1.612 33.316 31.823 -0.198 0.000 0.990 175 V HN 0.763 nan 8.190 nan 0.000 0.430 176 H N 3.177 122.097 119.070 -0.250 0.000 2.467 176 H HA 0.312 4.868 4.556 -0.000 0.000 0.326 176 H C 0.106 175.392 175.328 -0.071 0.000 1.094 176 H CA -0.540 55.395 56.048 -0.188 0.000 1.253 176 H CB 2.237 31.813 29.762 -0.310 0.000 1.439 176 H HN 0.627 nan 8.280 nan 0.000 0.479 177 D N 2.109 122.551 120.400 0.070 0.000 2.224 177 D HA -0.013 4.627 4.640 -0.000 0.000 0.205 177 D C 1.375 177.714 176.300 0.065 0.000 0.965 177 D CA 0.769 54.792 54.000 0.039 0.000 0.852 177 D CB 0.673 41.486 40.800 0.021 0.000 0.947 177 D HN 0.704 nan 8.370 nan 0.000 0.494 178 G N -0.490 108.392 108.800 0.137 0.000 3.085 178 G HA2 0.255 4.215 3.960 -0.000 0.000 0.264 178 G HA3 0.255 4.215 3.960 -0.000 0.000 0.264 178 G C -1.010 174.030 174.900 0.232 0.000 1.206 178 G CA -0.536 44.647 45.100 0.139 0.000 0.809 178 G HN -0.195 nan 8.290 nan 0.000 0.592 179 D N 0.098 120.606 120.400 0.179 0.000 2.368 179 D HA 0.515 5.154 4.640 -0.000 0.000 0.240 179 D C -0.327 176.051 176.300 0.130 0.000 1.169 179 D CA 0.708 54.787 54.000 0.132 0.000 0.906 179 D CB 0.914 41.770 40.800 0.094 0.000 1.187 179 D HN 0.349 nan 8.370 nan 0.000 0.435 180 F N -2.540 117.334 119.950 -0.128 0.000 2.693 180 F HA 0.558 5.085 4.527 -0.000 0.000 0.309 180 F C -0.624 175.052 175.800 -0.207 0.000 1.129 180 F CA -1.105 56.720 58.000 -0.291 0.000 0.948 180 F CB 1.170 39.664 39.000 -0.844 0.000 1.315 180 F HN 0.234 nan 8.300 nan 0.000 0.447 181 T N 0.203 114.742 114.554 -0.025 0.000 2.916 181 T HA 0.877 5.227 4.350 -0.000 0.000 0.292 181 T C -1.169 173.535 174.700 0.007 0.000 1.055 181 T CA -0.763 61.291 62.100 -0.077 0.000 1.009 181 T CB 1.999 70.822 68.868 -0.076 0.000 1.118 181 T HN 0.868 nan 8.240 nan 0.000 0.497 182 L N 0.513 121.699 121.223 -0.061 0.000 2.277 182 L HA 0.544 4.884 4.340 -0.000 0.000 0.254 182 L C -0.309 176.484 176.870 -0.129 0.000 1.044 182 L CA -1.420 53.388 54.840 -0.053 0.000 0.842 182 L CB 1.609 43.645 42.059 -0.040 0.000 1.422 182 L HN 0.699 nan 8.230 nan 0.000 0.422 183 Q N 1.346 121.083 119.800 -0.105 0.000 2.451 183 Q HA -0.191 4.149 4.340 -0.000 0.000 0.305 183 Q C -0.588 175.364 176.000 -0.080 0.000 1.345 183 Q CA 0.844 56.576 55.803 -0.119 0.000 0.854 183 Q CB -1.314 27.213 28.738 -0.353 0.000 1.162 183 Q HN 0.754 nan 8.270 nan 0.000 0.440 184 E N -2.477 117.701 120.200 -0.037 0.000 2.440 184 E HA -0.295 4.055 4.350 -0.000 0.000 0.246 184 E C 0.880 177.462 176.600 -0.031 0.000 1.165 184 E CA 1.533 57.923 56.400 -0.016 0.000 0.726 184 E CB -1.932 27.773 29.700 0.009 0.000 1.271 184 E HN 1.015 nan 8.360 nan 0.000 0.397 185 G N -0.281 108.484 108.800 -0.060 0.000 2.176 185 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.253 185 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.253 185 G C 0.857 175.698 174.900 -0.098 0.000 0.979 185 G CA 0.548 45.609 45.100 -0.066 0.000 0.641 185 G HN 0.200 nan 8.290 nan 0.000 0.530 186 K N -0.254 120.060 120.400 -0.144 0.000 2.400 186 K HA 0.370 4.690 4.320 -0.000 0.000 0.194 186 K C 0.752 177.174 176.600 -0.298 0.000 1.033 186 K CA 0.478 56.664 56.287 -0.168 0.000 1.021 186 K CB 0.736 33.166 32.500 -0.116 0.000 0.808 186 K HN 0.428 nan 8.250 nan 0.000 0.505 187 V N 2.524 122.215 119.914 -0.373 0.000 2.407 187 V HA 0.334 4.454 4.120 -0.000 0.000 0.291 187 V C -0.459 175.417 176.094 -0.364 0.000 1.018 187 V CA -0.838 61.179 62.300 -0.471 0.000 0.842 187 V CB 1.648 33.211 31.823 -0.432 0.000 0.996 187 V HN 0.051 nan 8.190 nan 0.000 0.426 188 R N 3.605 123.886 120.500 -0.365 0.000 2.388 188 R HA 0.760 5.100 4.340 -0.000 0.000 0.314 188 R C -0.378 175.805 176.300 -0.194 0.000 0.959 188 R CA -0.408 55.568 56.100 -0.206 0.000 0.851 188 R CB 2.147 32.430 30.300 -0.028 0.000 1.168 188 R HN 0.741 nan 8.270 nan 0.000 0.472 189 A N 4.138 126.679 122.820 -0.466 0.000 2.290 189 A HA 0.733 5.053 4.320 -0.000 0.000 0.310 189 A C -0.546 176.848 177.584 -0.315 0.000 1.202 189 A CA -0.460 51.215 52.037 -0.604 0.000 0.837 189 A CB 0.199 18.373 19.000 -1.377 0.000 1.139 189 A HN 0.698 nan 8.150 nan 0.000 0.509 190 F N 0.170 119.998 119.950 -0.202 0.000 2.668 190 F HA 0.646 5.173 4.527 -0.000 0.000 0.309 190 F C -1.315 174.555 175.800 0.118 0.000 1.117 190 F CA -1.440 56.532 58.000 -0.046 0.000 0.951 190 F CB 1.117 40.093 39.000 -0.041 0.000 1.323 190 F HN 0.565 nan 8.300 nan 0.000 0.451 191 Y N 1.929 122.340 120.300 0.185 0.000 2.341 191 Y HA 0.703 5.253 4.550 -0.000 0.000 0.337 191 Y C -0.127 175.921 175.900 0.247 0.000 1.014 191 Y CA -0.641 57.531 58.100 0.119 0.000 1.111 191 Y CB 2.112 40.617 38.460 0.075 0.000 1.194 191 Y HN 0.974 nan 8.280 nan 0.000 0.462 192 A N 4.148 126.817 122.820 -0.253 0.000 2.538 192 A HA 0.678 4.998 4.320 -0.000 0.000 0.269 192 A C 0.642 177.943 177.584 -0.472 0.000 1.231 192 A CA 0.307 52.244 52.037 -0.167 0.000 0.948 192 A CB -0.673 18.421 19.000 0.156 0.000 1.110 192 A HN 1.662 nan 8.150 nan 0.000 0.529 193 G N -0.251 107.806 108.800 -1.237 0.000 2.423 193 G HA2 0.138 4.098 3.960 -0.000 0.000 0.684 193 G HA3 0.138 4.098 3.960 -0.000 0.000 0.684 193 G C -3.532 171.102 174.900 -0.444 0.000 1.309 193 G CA -0.488 44.142 45.100 -0.783 0.000 0.950 193 G HN 0.129 nan 8.290 nan 0.000 0.587 194 P HA 0.589 nan 4.420 nan 0.000 0.274 194 P C 0.417 177.591 177.300 -0.210 0.000 1.231 194 P CA 0.980 64.031 63.100 -0.082 0.000 0.790 194 P CB 1.766 33.474 31.700 0.013 0.000 0.951 195 A N 1.645 124.272 122.820 -0.321 0.000 1.729 195 A HA 0.087 4.407 4.320 -0.000 0.000 0.168 195 A C 1.795 179.058 177.584 -0.536 0.000 1.446 195 A CA 0.181 51.759 52.037 -0.766 0.000 2.617 195 A CB -0.937 17.367 19.000 -1.161 0.000 2.901 195 A HN 0.636 nan 8.150 nan 0.000 1.227 196 H N 1.360 120.077 119.070 -0.588 0.000 2.387 196 H HA -0.000 4.556 4.556 -0.000 0.000 0.299 196 H C 0.553 175.852 175.328 -0.049 0.000 1.090 196 H CA 2.387 58.389 56.048 -0.076 0.000 1.332 196 H CB 0.069 29.794 29.762 -0.061 0.000 1.386 196 H HN 0.655 nan 8.280 nan 0.000 0.516 197 T N -3.578 110.824 114.554 -0.254 0.000 2.887 197 T HA 0.298 4.648 4.350 -0.000 0.000 0.292 197 T C -2.224 172.447 174.700 -0.048 0.000 1.087 197 T CA -1.806 60.190 62.100 -0.174 0.000 1.009 197 T CB 2.174 70.884 68.868 -0.265 0.000 1.203 197 T HN -0.191 nan 8.240 nan 0.000 0.518 198 P HA -0.021 nan 4.420 nan 0.000 0.220 198 P C 0.872 178.247 177.300 0.124 0.000 1.148 198 P CA 1.100 64.240 63.100 0.067 0.000 0.803 198 P CB 0.045 31.781 31.700 0.060 0.000 0.782 199 D N -2.147 118.314 120.400 0.101 0.000 2.441 199 D HA 0.070 4.710 4.640 -0.000 0.000 0.210 199 D C 1.035 177.401 176.300 0.110 0.000 1.102 199 D CA -0.029 54.046 54.000 0.126 0.000 0.840 199 D CB -0.742 40.110 40.800 0.086 0.000 0.990 199 D HN -0.064 nan 8.370 nan 0.000 0.505 200 G N 1.889 110.680 108.800 -0.016 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 0.508 175.271 174.900 -0.228 0.000 1.295 200 G CA -0.264 44.743 45.100 -0.154 0.000 0.884 200 G HN 0.437 nan 8.290 nan 0.000 0.537 201 I N -0.865 119.548 120.570 -0.262 0.000 2.863 201 I HA 0.799 4.969 4.170 -0.000 0.000 0.311 201 I C -0.840 174.912 176.117 -0.609 0.000 1.026 201 I CA -1.380 59.725 61.300 -0.326 0.000 1.077 201 I CB 1.923 39.848 38.000 -0.126 0.000 1.262 201 I HN 0.238 nan 8.210 nan 0.000 0.461 202 F N 2.160 121.746 119.950 -0.606 0.000 2.440 202 F HA 0.700 5.226 4.527 -0.000 0.000 0.328 202 F C -0.034 175.414 175.800 -0.587 0.000 1.070 202 F CA -0.737 56.862 58.000 -0.669 0.000 1.011 202 F CB 1.977 40.340 39.000 -1.060 0.000 1.226 202 F HN 0.111 nan 8.300 nan 0.000 0.491 203 V N 2.055 121.941 119.914 -0.046 0.000 2.577 203 V HA 0.298 4.418 4.120 -0.000 0.000 0.303 203 V C -1.547 174.522 176.094 -0.043 0.000 1.042 203 V CA -0.949 61.278 62.300 -0.122 0.000 0.872 203 V CB 1.635 33.365 31.823 -0.155 0.000 0.998 203 V HN 0.582 nan 8.190 nan 0.000 0.423 204 Y N 5.221 125.375 120.300 -0.243 0.000 2.393 204 Y HA 0.807 5.357 4.550 -0.000 0.000 0.341 204 Y C -1.083 174.583 175.900 -0.391 0.000 0.988 204 Y CA -1.483 56.545 58.100 -0.119 0.000 1.078 204 Y CB 1.568 40.106 38.460 0.130 0.000 1.203 204 Y HN 0.519 nan 8.280 nan 0.000 0.453 210 D N 1.093 121.471 120.400 -0.037 0.000 2.144 210 D HA -0.046 4.594 4.640 -0.000 0.000 0.199 210 D C 0.626 176.940 176.300 0.024 0.000 0.984 210 D CA 1.418 55.433 54.000 0.025 0.000 0.834 210 D CB 0.252 41.096 40.800 0.073 0.000 0.955 210 D HN 0.490 nan 8.370 nan 0.000 0.465 216 V N 1.586 121.596 119.914 0.159 0.000 2.459 216 V HA 0.500 4.620 4.120 -0.000 0.000 0.295 216 V C -0.507 175.870 176.094 0.472 0.000 1.029 216 V CA -0.788 61.673 62.300 0.269 0.000 0.874 216 V CB 1.894 33.819 31.823 0.169 0.000 0.985 216 V HN 0.303 nan 8.190 nan 0.000 0.438 217 L N 5.373 126.862 121.223 0.444 0.000 2.313 217 L HA 0.526 4.866 4.340 -0.000 0.000 0.283 217 L C -0.872 176.264 176.870 0.443 0.000 1.013 217 L CA -0.400 54.722 54.840 0.469 0.000 0.816 217 L CB 1.200 43.450 42.059 0.318 0.000 1.236 217 L HN 0.647 nan 8.230 nan 0.000 0.419 218 Y N 3.913 124.414 120.300 0.335 0.000 2.393 218 Y HA 0.432 4.981 4.550 -0.000 0.000 0.338 218 Y C 1.136 177.156 175.900 0.199 0.000 1.029 218 Y CA -0.197 58.049 58.100 0.245 0.000 1.239 218 Y CB 1.649 40.248 38.460 0.232 0.000 1.170 218 Y HN 0.749 nan 8.280 nan 0.000 0.515 219 G N 4.465 113.101 108.800 -0.273 0.000 2.813 219 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.209 219 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.209 219 G C 0.550 175.067 174.900 -0.639 0.000 1.150 219 G CA 0.496 45.458 45.100 -0.230 0.000 0.785 219 G HN 0.823 nan 8.290 nan 0.000 0.535 220 N N -1.139 116.749 118.700 -1.355 0.000 2.615 220 N HA -0.247 4.493 4.740 -0.000 0.000 0.167 220 N C 1.127 176.262 175.510 -0.625 0.000 0.858 220 N CA 1.298 53.738 53.050 -1.016 0.000 0.890 220 N CB -1.248 36.820 38.487 -0.699 0.000 0.837 220 N HN 0.053 nan 8.380 nan 0.000 0.671 221 C N 0.383 119.383 119.300 -0.500 0.000 2.511 221 C HA 0.187 4.647 4.460 -0.000 0.000 0.277 221 C C 2.532 177.231 174.990 -0.486 0.000 1.451 221 C CA 0.192 58.909 59.018 -0.501 0.000 1.735 221 C CB -1.865 25.391 27.740 -0.806 0.000 1.704 221 C HN 0.433 nan 8.230 nan 0.000 0.571 222 I N 0.045 120.350 120.570 -0.442 0.000 2.333 222 I HA 0.002 4.172 4.170 -0.000 0.000 0.246 222 I C 0.661 176.588 176.117 -0.316 0.000 1.106 222 I CA 1.231 62.331 61.300 -0.333 0.000 1.411 222 I CB -0.080 37.640 38.000 -0.468 0.000 1.082 222 I HN 0.188 nan 8.210 nan 0.000 0.420 223 L N 2.230 123.294 121.223 -0.264 0.000 2.341 223 L HA 0.504 4.844 4.340 -0.000 0.000 0.278 223 L C -0.528 176.246 176.870 -0.160 0.000 1.005 223 L CA -0.492 54.237 54.840 -0.186 0.000 0.818 223 L CB 1.509 43.570 42.059 0.004 0.000 1.259 223 L HN 0.152 nan 8.230 nan 0.000 0.418 224 K N 1.197 121.550 120.400 -0.080 0.000 2.735 224 K HA 0.320 4.640 4.320 -0.000 0.000 0.295 224 K C -0.474 176.226 176.600 0.167 0.000 1.052 224 K CA -0.869 55.433 56.287 0.024 0.000 0.853 224 K CB 1.521 34.059 32.500 0.063 0.000 1.535 224 K HN 0.351 nan 8.250 nan 0.000 0.383 225 E N 0.656 120.930 120.200 0.123 0.000 2.122 225 E HA 0.041 4.391 4.350 -0.000 0.000 0.190 225 E C 0.023 176.831 176.600 0.347 0.000 0.977 225 E CA 0.859 57.344 56.400 0.140 0.000 0.820 225 E CB 0.295 30.028 29.700 0.055 0.000 0.770 225 E HN 0.239 nan 8.360 nan 0.000 0.462 232 G N 1.102 109.996 108.800 0.158 0.000 2.562 232 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.250 232 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.250 232 G C -0.265 174.744 174.900 0.182 0.000 1.269 232 G CA 0.250 45.443 45.100 0.155 0.000 0.919 232 G HN 0.712 nan 8.290 nan 0.000 0.574 233 N N 0.895 119.734 118.700 0.232 0.000 2.430 233 N HA 0.433 5.173 4.740 -0.000 0.000 0.265 233 N C 1.036 176.732 175.510 0.309 0.000 1.100 233 N CA -0.158 53.066 53.050 0.289 0.000 0.961 233 N CB 0.437 39.152 38.487 0.380 0.000 1.075 233 N HN 0.521 nan 8.380 nan 0.000 0.478 234 L N 2.058 123.405 121.223 0.207 0.000 2.857 234 L HA 0.190 4.529 4.340 -0.000 0.000 0.249 234 L C 1.417 178.316 176.870 0.049 0.000 1.172 234 L CA -0.078 54.859 54.840 0.161 0.000 0.980 234 L CB 0.125 42.258 42.059 0.122 0.000 1.299 234 L HN 0.427 nan 8.230 nan 0.000 0.535 235 S N 0.233 115.919 115.700 -0.024 0.000 2.447 235 S HA -0.007 4.463 4.470 -0.000 0.000 0.233 235 S C 1.179 175.396 174.600 -0.638 0.000 1.006 235 S CA 1.353 59.350 58.200 -0.337 0.000 0.957 235 S CB -0.093 62.803 63.200 -0.506 0.000 0.773 235 S HN 0.390 nan 8.310 nan 0.000 0.507 236 F N 0.734 120.598 119.950 -0.143 0.000 2.688 236 F HA 0.496 5.023 4.527 -0.000 0.000 0.310 236 F C 0.849 176.591 175.800 -0.096 0.000 1.098 236 F CA -0.644 57.286 58.000 -0.117 0.000 1.228 236 F CB 0.043 38.980 39.000 -0.106 0.000 1.042 236 F HN 0.007 nan 8.300 nan 0.000 0.557 237 A N 0.043 122.899 122.820 0.061 0.000 2.302 237 A HA 0.336 4.656 4.320 -0.000 0.000 0.285 237 A C -0.325 177.319 177.584 0.100 0.000 1.105 237 A CA -0.323 51.775 52.037 0.103 0.000 0.816 237 A CB 0.247 19.391 19.000 0.240 0.000 1.067 237 A HN 0.076 nan 8.150 nan 0.000 0.489 238 D N 2.593 123.055 120.400 0.104 0.000 2.479 238 D HA 0.286 4.926 4.640 -0.000 0.000 0.218 238 D C 0.974 177.378 176.300 0.172 0.000 1.131 238 D CA -0.222 53.836 54.000 0.098 0.000 0.916 238 D CB 0.840 41.674 40.800 0.057 0.000 1.022 238 D HN 0.092 nan 8.370 nan 0.000 0.515 239 V N 4.282 124.293 119.914 0.161 0.000 2.427 239 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 239 V C 2.402 178.586 176.094 0.150 0.000 1.051 239 V CA 1.424 63.831 62.300 0.179 0.000 1.048 239 V CB -0.223 31.656 31.823 0.094 0.000 0.666 239 V HN 0.479 nan 8.190 nan 0.000 0.456 240 K N 0.182 120.644 120.400 0.103 0.000 2.103 240 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 240 K C 2.235 178.893 176.600 0.096 0.000 1.052 240 K CA 1.301 57.636 56.287 0.081 0.000 0.945 240 K CB -0.283 32.248 32.500 0.053 0.000 0.722 240 K HN 0.466 nan 8.250 nan 0.000 0.443 241 A N 0.363 123.244 122.820 0.102 0.000 2.014 241 A HA -0.141 4.178 4.320 -0.000 0.000 0.218 241 A C 1.830 179.488 177.584 0.125 0.000 1.163 241 A CA 0.777 52.864 52.037 0.083 0.000 0.652 241 A CB -0.509 18.520 19.000 0.047 0.000 0.808 241 A HN 0.264 nan 8.150 nan 0.000 0.449 242 Y N 1.463 121.796 120.300 0.055 0.000 2.053 242 Y HA -0.170 4.380 4.550 -0.000 0.000 0.277 242 Y C -0.384 175.565 175.900 0.082 0.000 1.159 242 Y CA 2.442 60.591 58.100 0.082 0.000 1.125 242 Y CB -0.988 37.546 38.460 0.124 0.000 0.969 242 Y HN 0.306 nan 8.280 nan 0.000 0.492 243 P HA -0.153 nan 4.420 nan 0.000 0.221 243 P C 0.994 178.367 177.300 0.122 0.000 1.150 243 P CA 1.783 64.994 63.100 0.184 0.000 0.800 243 P CB -0.110 31.650 31.700 0.101 0.000 0.787 244 Q N -0.562 119.297 119.800 0.098 0.000 2.084 244 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 244 Q C 2.240 178.265 176.000 0.042 0.000 0.978 244 Q CA 1.921 57.758 55.803 0.056 0.000 0.844 244 Q CB -0.946 27.817 28.738 0.042 0.000 0.898 244 Q HN 0.222 nan 8.270 nan 0.000 0.426 245 T N 1.394 115.975 114.554 0.044 0.000 2.746 245 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 245 T C 1.812 176.551 174.700 0.066 0.000 1.039 245 T CA 0.908 63.019 62.100 0.018 0.000 1.142 245 T CB -0.178 68.664 68.868 -0.043 0.000 0.866 245 T HN 0.180 nan 8.240 nan 0.000 0.444 246 L N 0.728 122.026 121.223 0.125 0.000 2.131 246 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 246 L C 2.829 179.723 176.870 0.040 0.000 1.092 246 L CA 1.063 55.973 54.840 0.116 0.000 0.759 246 L CB -0.507 41.668 42.059 0.193 0.000 0.903 246 L HN 0.198 nan 8.230 nan 0.000 0.435 247 E N 0.252 120.475 120.200 0.039 0.000 2.107 247 E HA -0.140 4.209 4.350 -0.000 0.000 0.191 247 E C 2.296 178.886 176.600 -0.016 0.000 0.982 247 E CA 0.772 57.178 56.400 0.009 0.000 0.809 247 E CB -0.069 29.641 29.700 0.016 0.000 0.756 247 E HN 0.455 nan 8.360 nan 0.000 0.459 248 R N 0.486 120.977 120.500 -0.014 0.000 2.081 248 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 248 R C 2.513 178.775 176.300 -0.062 0.000 1.131 248 R CA 0.962 57.043 56.100 -0.032 0.000 0.960 248 R CB -0.473 29.812 30.300 -0.025 0.000 0.856 248 R HN 0.088 nan 8.270 nan 0.000 0.436 249 L N 1.732 122.914 121.223 -0.070 0.000 1.989 249 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 249 L C 1.784 178.557 176.870 -0.161 0.000 1.071 249 L CA 1.929 56.678 54.840 -0.152 0.000 0.749 249 L CB -0.291 41.594 42.059 -0.289 0.000 0.890 249 L HN -0.024 nan 8.230 nan 0.000 0.431 250 K N -0.478 119.856 120.400 -0.110 0.000 2.147 250 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 250 K C 1.995 178.539 176.600 -0.093 0.000 1.049 250 K CA 1.132 57.364 56.287 -0.093 0.000 0.936 250 K CB -0.377 32.093 32.500 -0.050 0.000 0.722 250 K HN 0.521 nan 8.250 nan 0.000 0.446 251 A N 1.053 123.822 122.820 -0.085 0.000 2.121 251 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 251 A C 1.939 179.457 177.584 -0.111 0.000 1.154 251 A CA 1.125 53.114 52.037 -0.080 0.000 0.679 251 A CB -0.463 18.500 19.000 -0.062 0.000 0.795 251 A HN 0.214 nan 8.150 nan 0.000 0.458 252 M N -1.163 118.342 119.600 -0.159 0.000 2.476 252 M HA -0.024 4.456 4.480 -0.000 0.000 0.262 252 M C 0.201 176.382 176.300 -0.199 0.000 1.079 252 M CA 0.919 56.090 55.300 -0.215 0.000 1.104 252 M CB -0.199 32.195 32.600 -0.342 0.000 1.409 252 M HN 0.279 nan 8.290 nan 0.000 0.467 253 K N 1.376 121.679 120.400 -0.163 0.000 3.077 253 K HA -0.157 4.163 4.320 -0.000 0.000 0.264 253 K C -0.887 175.620 176.600 -0.156 0.000 1.008 253 K CA 0.149 56.359 56.287 -0.129 0.000 0.740 253 K CB -2.209 30.236 32.500 -0.091 0.000 1.273 253 K HN 0.408 nan 8.250 nan 0.000 0.477 254 L N 1.146 122.224 121.223 -0.242 0.000 2.453 254 L HA 0.129 4.469 4.340 -0.000 0.000 0.272 254 L C -1.594 175.196 176.870 -0.135 0.000 1.182 254 L CA -1.882 52.766 54.840 -0.320 0.000 0.858 254 L CB -0.016 41.634 42.059 -0.681 0.000 1.120 254 L HN -0.087 nan 8.230 nan 0.000 0.474 255 P HA 0.201 nan 4.420 nan 0.000 0.264 255 P C -0.736 176.678 177.300 0.189 0.000 1.229 255 P CA 0.429 63.583 63.100 0.091 0.000 0.780 255 P CB 0.199 31.974 31.700 0.125 0.000 0.808 256 I N 3.928 124.575 120.570 0.128 0.000 2.439 256 I HA 0.231 4.401 4.170 -0.000 0.000 0.285 256 I C 1.073 177.264 176.117 0.122 0.000 1.021 256 I CA -0.500 60.905 61.300 0.174 0.000 1.091 256 I CB 2.180 40.254 38.000 0.124 0.000 1.242 256 I HN 0.193 nan 8.210 nan 0.000 0.439 257 K N 2.399 122.874 120.400 0.126 0.000 2.242 257 K HA 0.191 4.511 4.320 -0.000 0.000 0.200 257 K C 0.048 176.702 176.600 0.089 0.000 1.050 257 K CA 0.785 57.125 56.287 0.087 0.000 0.981 257 K CB 0.442 32.983 32.500 0.068 0.000 0.795 257 K HN 0.494 nan 8.250 nan 0.000 0.477 258 T N 0.985 115.608 114.554 0.115 0.000 2.921 258 T HA 0.362 4.712 4.350 -0.000 0.000 0.297 258 T C -1.105 173.692 174.700 0.162 0.000 1.013 258 T CA -0.646 61.523 62.100 0.115 0.000 0.990 258 T CB 2.495 71.413 68.868 0.083 0.000 1.023 258 T HN -0.282 nan 8.240 nan 0.000 0.447 259 V N 4.424 124.438 119.914 0.168 0.000 2.417 259 V HA 0.475 4.595 4.120 -0.000 0.000 0.291 259 V C -0.380 175.838 176.094 0.206 0.000 1.024 259 V CA -0.959 61.455 62.300 0.190 0.000 0.861 259 V CB 1.580 33.497 31.823 0.157 0.000 0.985 259 V HN 0.732 nan 8.190 nan 0.000 0.436 260 I N 4.311 125.016 120.570 0.224 0.000 2.297 260 I HA 0.356 4.525 4.170 -0.000 0.000 0.291 260 I C 1.036 177.249 176.117 0.161 0.000 1.033 260 I CA 0.180 61.620 61.300 0.232 0.000 1.253 260 I CB 0.993 39.184 38.000 0.318 0.000 1.396 260 I HN 0.720 nan 8.210 nan 0.000 0.476 261 G N 3.975 112.870 108.800 0.158 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 0.947 175.840 174.900 -0.012 0.000 1.263 261 G CA -0.254 44.873 45.100 0.045 0.000 0.846 261 G HN 0.824 nan 8.290 nan 0.000 0.555 262 G N 0.092 108.783 108.800 -0.182 0.000 2.712 262 G HA2 0.179 4.139 3.960 -0.000 0.000 0.212 262 G HA3 0.179 4.139 3.960 -0.000 0.000 0.212 262 G C 0.596 175.184 174.900 -0.520 0.000 1.142 262 G CA 0.259 45.166 45.100 -0.321 0.000 0.789 262 G HN 0.616 nan 8.290 nan 0.000 0.535 263 H N -0.841 118.236 119.070 0.012 0.000 2.960 263 H HA 0.282 4.837 4.556 -0.000 0.000 0.338 263 H C -0.195 175.193 175.328 0.099 0.000 1.261 263 H CA -0.356 55.734 56.048 0.069 0.000 1.136 263 H CB 1.677 31.475 29.762 0.060 0.000 1.875 263 H HN 0.047 nan 8.280 nan 0.000 0.550 264 D N -0.439 120.119 120.400 0.263 0.000 3.841 264 D HA -0.173 4.467 4.640 -0.000 0.000 0.276 264 D C -0.407 176.005 176.300 0.186 0.000 2.088 264 D CA 0.654 54.774 54.000 0.200 0.000 1.152 264 D CB -0.871 40.041 40.800 0.186 0.000 0.944 264 D HN 0.426 nan 8.370 nan 0.000 1.144 265 S N 2.256 118.072 115.700 0.194 0.000 2.516 265 S HA 0.209 4.678 4.470 -0.000 0.000 0.282 265 S C -1.081 173.633 174.600 0.190 0.000 1.286 265 S CA -0.787 57.504 58.200 0.152 0.000 1.066 265 S CB 1.348 64.600 63.200 0.087 0.000 0.884 265 S HN 0.305 nan 8.310 nan 0.000 0.491 266 P HA -0.028 nan 4.420 nan 0.000 0.216 266 P C 0.354 177.730 177.300 0.126 0.000 1.153 266 P CA 0.807 63.993 63.100 0.144 0.000 0.844 266 P CB 0.165 31.927 31.700 0.104 0.000 0.787 290 G N 0.162 109.064 108.800 0.170 0.000 2.537 290 G HA2 0.288 4.248 3.960 -0.000 0.000 0.297 290 G HA3 0.288 4.248 3.960 -0.000 0.000 0.297 290 G C -1.577 173.395 174.900 0.119 0.000 1.310 290 G CA -1.130 44.040 45.100 0.116 0.000 1.027 290 G HN 0.277 nan 8.290 nan 0.000 0.505 291 P HA -0.101 nan 4.420 nan 0.000 0.222 291 P C 1.452 178.795 177.300 0.071 0.000 1.147 291 P CA 1.106 64.251 63.100 0.075 0.000 0.790 291 P CB 0.125 31.859 31.700 0.056 0.000 0.780 292 E N 0.399 120.645 120.200 0.076 0.000 2.333 292 E HA -0.166 4.183 4.350 -0.000 0.000 0.198 292 E C 1.861 178.521 176.600 0.100 0.000 1.007 292 E CA 0.592 57.040 56.400 0.080 0.000 0.845 292 E CB -1.288 28.458 29.700 0.077 0.000 0.766 292 E HN 0.199 nan 8.360 nan 0.000 0.507 293 L N 1.081 122.354 121.223 0.083 0.000 2.187 293 L HA -0.112 4.228 4.340 -0.000 0.000 0.213 293 L C 2.290 179.247 176.870 0.145 0.000 1.100 293 L CA 1.268 56.142 54.840 0.056 0.000 0.765 293 L CB -0.324 41.709 42.059 -0.043 0.000 0.904 293 L HN 0.070 nan 8.230 nan 0.000 0.437 294 I N -0.787 119.853 120.570 0.117 0.000 2.142 294 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 294 I C 2.022 178.224 176.117 0.141 0.000 1.078 294 I CA 1.481 62.857 61.300 0.126 0.000 1.343 294 I CB -0.556 37.482 38.000 0.063 0.000 1.046 294 I HN 0.232 nan 8.210 nan 0.000 0.405 295 D N -0.463 120.002 120.400 0.108 0.000 2.178 295 D HA -0.212 4.427 4.640 -0.000 0.000 0.202 295 D C 1.934 178.285 176.300 0.084 0.000 0.974 295 D CA 1.335 55.384 54.000 0.082 0.000 0.841 295 D CB -0.316 40.521 40.800 0.061 0.000 0.953 295 D HN 0.467 nan 8.370 nan 0.000 0.478 296 H N -0.394 118.697 119.070 0.035 0.000 2.290 296 H HA -0.215 4.341 4.556 -0.000 0.000 0.298 296 H C 2.036 177.365 175.328 0.002 0.000 1.087 296 H CA 1.871 57.928 56.048 0.014 0.000 1.291 296 H CB -0.438 29.331 29.762 0.012 0.000 1.369 296 H HN 0.127 nan 8.280 nan 0.000 0.492 297 Y N 0.863 121.142 120.300 -0.035 0.000 2.242 297 Y HA -0.120 4.430 4.550 -0.000 0.000 0.291 297 Y C 2.717 178.526 175.900 -0.152 0.000 1.137 297 Y CA 1.751 59.781 58.100 -0.116 0.000 1.181 297 Y CB -0.119 38.355 38.460 0.022 0.000 0.989 297 Y HN 0.451 nan 8.280 nan 0.000 0.527 298 E N -0.124 120.106 120.200 0.050 0.000 2.085 298 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 298 E C 2.258 178.781 176.600 -0.129 0.000 0.994 298 E CA 1.240 57.641 56.400 0.003 0.000 0.801 298 E CB -0.283 29.452 29.700 0.060 0.000 0.743 298 E HN 0.533 nan 8.360 nan 0.000 0.453 299 A N 0.871 123.596 122.820 -0.158 0.000 1.902 299 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 299 A C 2.204 179.628 177.584 -0.267 0.000 1.181 299 A CA 1.163 53.094 52.037 -0.177 0.000 0.623 299 A CB -0.634 18.276 19.000 -0.151 0.000 0.818 299 A HN 0.309 nan 8.150 nan 0.000 0.443 300 L N -1.231 119.733 121.223 -0.432 0.000 2.017 300 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 300 L C 2.476 179.066 176.870 -0.467 0.000 1.073 300 L CA 1.281 55.822 54.840 -0.498 0.000 0.745 300 L CB -0.417 41.204 42.059 -0.730 0.000 0.894 300 L HN 0.424 nan 8.230 nan 0.000 0.432 301 I N -0.204 120.025 120.570 -0.568 0.000 2.546 301 I HA -0.199 3.971 4.170 -0.000 0.000 0.255 301 I C 2.281 178.267 176.117 -0.219 0.000 1.163 301 I CA 1.435 62.471 61.300 -0.440 0.000 1.457 301 I CB -0.258 37.413 38.000 -0.550 0.000 1.092 301 I HN 0.069 nan 8.210 nan 0.000 0.434 302 K N 0.158 120.454 120.400 -0.174 0.000 2.211 302 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 302 K C 1.855 178.400 176.600 -0.093 0.000 1.050 302 K CA 1.104 57.333 56.287 -0.097 0.000 0.945 302 K CB -0.154 32.302 32.500 -0.073 0.000 0.732 302 K HN 0.386 nan 8.250 nan 0.000 0.451 303 A N 1.018 123.763 122.820 -0.125 0.000 2.238 303 A HA 0.284 4.604 4.320 -0.000 0.000 0.210 303 A C 0.848 178.376 177.584 -0.094 0.000 1.179 303 A CA 0.030 52.006 52.037 -0.102 0.000 0.827 303 A CB 0.021 18.953 19.000 -0.113 0.000 0.856 303 A HN 0.234 nan 8.150 nan 0.000 0.488 304 A N 0.160 122.913 122.820 -0.111 0.000 2.462 304 A HA 0.570 4.890 4.320 -0.000 0.000 0.243 304 A C -0.793 176.762 177.584 -0.049 0.000 1.076 304 A CA 0.328 52.313 52.037 -0.086 0.000 0.773 304 A CB -0.621 18.320 19.000 -0.099 0.000 1.010 304 A HN 1.034 nan 8.150 nan 0.000 0.493 305 P HA 0.000 nan 4.420 nan 0.000 0.216 305 P CA 0.000 nan 63.100 nan 0.000 0.800 305 P CB 0.000 nan 31.700 nan 0.000 0.726