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 3f7o_1_A DATA FIRST_RESID 1 DATA SEQUENCE AYTQQPGAPW GLGRISHRSK GSTTYEYDTS GGSGTcAYVI DTGVEASHPE DATA SEQUENCE FEGRASQIKS FISGQNTDGN GHGTHCAGTI GSKTYGVAKK TKIYGVKVLD DATA SEQUENCE NSGSGSYSGI ISGMDFAVQD SKSRScPKGV VANMSLGGGK AQSVNDGAAA DATA SEQUENCE MIRAGVFLAV AAGNDNANAA NYSPASEPTV cTVGATTSSD ARSSFSNYGN DATA SEQUENCE LVDIFAPGSN ILSTWIGGTT NTISGTSMAT PHIVGLGAYL AGLEGFPGAQ DATA SEQUENCE ALcKRIQTLS TKNVLTGIPS GTVNYLAFNG NPSG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.421 177.584 -0.272 0.000 1.274 1 A CA 0.000 51.952 52.037 -0.142 0.000 0.836 1 A CB 0.000 18.923 19.000 -0.128 0.000 0.831 2 Y N 1.744 121.965 120.300 -0.132 0.000 2.336 2 Y HA 0.520 5.068 4.550 -0.002 0.000 0.335 2 Y C 1.405 177.151 175.900 -0.256 0.000 1.046 2 Y CA 1.010 58.987 58.100 -0.205 0.000 1.198 2 Y CB 1.405 39.779 38.460 -0.144 0.000 1.182 2 Y HN 0.672 nan 8.280 nan 0.000 0.502 3 T N 0.835 115.179 114.554 -0.350 0.000 2.841 3 T HA 0.703 5.050 4.350 -0.006 0.000 0.276 3 T C -0.854 173.637 174.700 -0.349 0.000 1.003 3 T CA -1.222 60.686 62.100 -0.321 0.000 0.995 3 T CB 1.993 70.640 68.868 -0.369 0.000 1.260 3 T HN 0.576 nan 8.240 nan 0.000 0.581 4 Q N -0.109 119.584 119.800 -0.177 0.000 2.379 4 Q HA 0.534 4.871 4.340 -0.006 0.000 0.278 4 Q C -1.746 174.306 176.000 0.087 0.000 1.068 4 Q CA -1.106 54.676 55.803 -0.035 0.000 0.816 4 Q CB 1.901 30.654 28.738 0.026 0.000 1.387 4 Q HN 0.764 nan 8.270 nan 0.000 0.413 5 Q N 1.502 121.427 119.800 0.210 0.000 2.363 5 Q HA 0.538 4.875 4.340 -0.006 0.000 0.265 5 Q C -2.575 173.529 176.000 0.174 0.000 1.032 5 Q CA -2.018 53.906 55.803 0.202 0.000 0.746 5 Q CB 1.827 30.724 28.738 0.264 0.000 1.237 5 Q HN 0.417 nan 8.270 nan 0.000 0.475 6 P HA 0.121 nan 4.420 nan 0.000 0.276 6 P C 0.355 177.706 177.300 0.084 0.000 1.230 6 P CA 0.893 64.052 63.100 0.098 0.000 0.776 6 P CB 1.112 32.855 31.700 0.071 0.000 0.888 7 G N 1.716 110.570 108.800 0.089 0.000 2.246 7 G HA2 -0.077 3.880 3.960 -0.006 0.000 0.273 7 G HA3 -0.077 3.880 3.960 -0.006 0.000 0.273 7 G C 0.314 175.259 174.900 0.075 0.000 1.055 7 G CA 0.031 45.178 45.100 0.078 0.000 0.851 7 G HN 0.875 nan 8.290 nan 0.000 0.500 8 A N 0.405 123.283 122.820 0.097 0.000 2.302 8 A HA 0.838 5.154 4.320 -0.006 0.000 0.285 8 A C -1.267 176.366 177.584 0.081 0.000 1.105 8 A CA -1.252 50.825 52.037 0.067 0.000 0.816 8 A CB 0.674 19.742 19.000 0.114 0.000 1.067 8 A HN 0.275 nan 8.150 nan 0.000 0.489 9 P HA -0.115 nan 4.420 nan 0.000 0.262 9 P C 1.206 178.540 177.300 0.056 0.000 1.182 9 P CA -0.064 63.083 63.100 0.078 0.000 0.761 9 P CB 0.208 31.937 31.700 0.047 0.000 0.795 10 W N 4.189 125.534 121.300 0.075 0.000 2.276 10 W HA -0.252 4.406 4.660 -0.004 0.000 0.307 10 W C 1.259 177.823 176.519 0.074 0.000 1.240 10 W CA 1.623 59.012 57.345 0.072 0.000 1.249 10 W CB -2.353 27.143 29.460 0.059 0.000 1.140 10 W HN 0.422 nan 8.180 nan 0.000 0.519 11 G N 1.830 110.071 108.800 -0.931 0.000 2.450 11 G HA2 -0.213 3.744 3.960 -0.006 0.000 0.220 11 G HA3 -0.213 3.744 3.960 -0.006 0.000 0.220 11 G C 1.816 176.520 174.900 -0.327 0.000 1.130 11 G CA 1.442 45.954 45.100 -0.979 0.000 0.760 11 G HN 0.379 nan 8.290 nan 0.000 0.557 12 L N 0.343 121.408 121.223 -0.263 0.000 2.209 12 L HA 0.147 4.484 4.340 -0.006 0.000 0.207 12 L C 3.042 179.884 176.870 -0.047 0.000 1.094 12 L CA 0.706 55.288 54.840 -0.429 0.000 0.790 12 L CB -0.394 41.169 42.059 -0.827 0.000 0.932 12 L HN 0.295 nan 8.230 nan 0.000 0.447 13 G N -0.148 108.732 108.800 0.133 0.000 2.448 13 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.218 13 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.218 13 G C 1.721 176.853 174.900 0.386 0.000 1.135 13 G CA 0.176 45.481 45.100 0.342 0.000 0.784 13 G HN 0.148 nan 8.290 nan 0.000 0.543 14 R N 0.946 121.616 120.500 0.283 0.000 2.148 14 R HA 0.076 4.413 4.340 -0.006 0.000 0.223 14 R C 2.436 178.900 176.300 0.274 0.000 1.088 14 R CA 1.093 57.380 56.100 0.312 0.000 0.985 14 R CB -0.463 30.049 30.300 0.354 0.000 0.880 14 R HN 0.565 nan 8.270 nan 0.000 0.451 15 I N -2.104 118.581 120.570 0.191 0.000 3.226 15 I HA 0.127 4.293 4.170 -0.006 0.000 0.277 15 I C 0.875 177.094 176.117 0.171 0.000 1.243 15 I CA 0.829 62.238 61.300 0.181 0.000 1.459 15 I CB 0.057 38.100 38.000 0.072 0.000 1.093 15 I HN 0.049 nan 8.210 nan 0.000 0.453 16 S N -0.730 115.074 115.700 0.175 0.000 2.572 16 S HA 0.314 4.780 4.470 -0.006 0.000 0.228 16 S C 0.205 174.744 174.600 -0.101 0.000 0.963 16 S CA -0.487 57.674 58.200 -0.065 0.000 0.939 16 S CB -0.438 62.718 63.200 -0.074 0.000 0.804 16 S HN 0.460 nan 8.310 nan 0.000 0.480 17 H N 0.327 119.705 119.070 0.514 0.000 2.930 17 H HA 0.458 5.011 4.556 -0.004 0.000 0.371 17 H C 0.188 175.663 175.328 0.245 0.000 1.169 17 H CA -0.819 55.474 56.048 0.408 0.000 1.157 17 H CB 1.507 31.407 29.762 0.230 0.000 1.789 17 H HN -0.036 nan 8.280 nan 0.000 0.547 18 R N 0.682 121.245 120.500 0.106 0.000 2.093 18 R HA 0.105 4.441 4.340 -0.006 0.000 0.224 18 R C 0.467 176.781 176.300 0.023 0.000 1.101 18 R CA 0.340 56.372 56.100 -0.113 0.000 0.979 18 R CB 0.098 30.244 30.300 -0.257 0.000 0.877 18 R HN 0.230 nan 8.270 nan 0.000 0.441 19 S N 1.481 117.223 115.700 0.070 0.000 2.578 19 S HA 0.214 4.681 4.470 -0.006 0.000 0.283 19 S C 0.052 174.700 174.600 0.080 0.000 1.195 19 S CA -0.704 57.525 58.200 0.049 0.000 1.050 19 S CB 1.699 64.909 63.200 0.017 0.000 1.012 19 S HN 0.140 nan 8.310 nan 0.000 0.511 20 K N 0.864 121.302 120.400 0.063 0.000 2.180 20 K HA 0.520 4.837 4.320 -0.006 0.000 0.251 20 K C 0.865 177.487 176.600 0.036 0.000 1.014 20 K CA 0.246 56.580 56.287 0.078 0.000 0.913 20 K CB 0.162 32.693 32.500 0.051 0.000 1.008 20 K HN 0.818 nan 8.250 nan 0.000 0.490 21 G N -0.194 108.637 108.800 0.052 0.000 2.307 21 G HA2 -0.272 3.685 3.960 -0.006 0.000 0.210 21 G HA3 -0.272 3.685 3.960 -0.006 0.000 0.210 21 G C 0.138 175.054 174.900 0.027 0.000 1.005 21 G CA 0.173 45.285 45.100 0.020 0.000 0.634 21 G HN 0.844 nan 8.290 nan 0.000 0.496 22 S N 0.953 116.656 115.700 0.005 0.000 2.562 22 S HA 0.470 4.936 4.470 -0.006 0.000 0.281 22 S C 1.640 176.311 174.600 0.117 0.000 1.333 22 S CA 1.474 59.659 58.200 -0.025 0.000 1.052 22 S CB 1.070 64.110 63.200 -0.267 0.000 0.884 22 S HN 1.330 nan 8.310 nan 0.000 0.506 23 T N 0.841 115.462 114.554 0.112 0.000 3.044 23 T HA 0.249 4.596 4.350 -0.006 0.000 0.260 23 T C 0.259 175.066 174.700 0.177 0.000 1.019 23 T CA -0.246 61.944 62.100 0.151 0.000 0.921 23 T CB -0.142 68.795 68.868 0.115 0.000 1.053 23 T HN 0.514 nan 8.240 nan 0.000 0.533 24 T N 2.652 117.330 114.554 0.207 0.000 2.799 24 T HA 0.411 4.758 4.350 -0.006 0.000 0.286 24 T C -1.523 173.412 174.700 0.392 0.000 0.973 24 T CA -0.477 61.777 62.100 0.258 0.000 1.035 24 T CB 0.897 69.900 68.868 0.225 0.000 0.932 24 T HN 0.280 nan 8.240 nan 0.000 0.469 25 Y N 3.068 123.483 120.300 0.191 0.000 2.385 25 Y HA 0.378 4.924 4.550 -0.006 0.000 0.341 25 Y C -0.123 175.941 175.900 0.274 0.000 0.965 25 Y CA -1.586 56.618 58.100 0.172 0.000 1.180 25 Y CB 0.388 38.885 38.460 0.063 0.000 1.139 25 Y HN 0.616 nan 8.280 nan 0.000 0.502 26 E N 7.109 127.298 120.200 -0.019 0.000 2.156 26 E HA 0.374 4.721 4.350 -0.006 0.000 0.279 26 E C -1.550 174.975 176.600 -0.125 0.000 0.965 26 E CA -0.676 55.674 56.400 -0.083 0.000 0.789 26 E CB 1.596 31.268 29.700 -0.047 0.000 1.098 26 E HN 0.625 nan 8.360 nan 0.000 0.397 27 Y N -0.906 119.222 120.300 -0.286 0.000 2.689 27 Y HA 0.328 4.874 4.550 -0.008 0.000 0.333 27 Y C -1.062 174.701 175.900 -0.229 0.000 1.208 27 Y CA -1.610 56.341 58.100 -0.248 0.000 1.055 27 Y CB 0.732 38.799 38.460 -0.655 0.000 1.304 27 Y HN 0.279 nan 8.280 nan 0.000 0.455 28 D N 1.160 121.407 120.400 -0.256 0.000 2.304 28 D HA 0.098 4.735 4.640 -0.006 0.000 0.250 28 D C 1.103 177.275 176.300 -0.213 0.000 1.107 28 D CA 0.796 54.423 54.000 -0.621 0.000 0.885 28 D CB 2.084 42.467 40.800 -0.696 0.000 1.192 28 D HN 0.901 nan 8.370 nan 0.000 0.436 29 T N 0.515 114.891 114.554 -0.297 0.000 2.685 29 T HA -0.282 4.065 4.350 -0.006 0.000 0.268 29 T C 1.962 176.656 174.700 -0.010 0.000 1.034 29 T CA 1.971 63.991 62.100 -0.133 0.000 1.149 29 T CB -0.597 68.188 68.868 -0.138 0.000 0.860 29 T HN 0.456 nan 8.240 nan 0.000 0.449 30 S N 2.050 117.707 115.700 -0.072 0.000 2.413 30 S HA -0.025 4.441 4.470 -0.006 0.000 0.237 30 S C 2.038 176.649 174.600 0.019 0.000 1.044 30 S CA 0.996 59.164 58.200 -0.054 0.000 1.024 30 S CB -1.900 61.224 63.200 -0.127 0.000 0.829 30 S HN 1.663 nan 8.310 nan 0.000 0.475 31 G N 1.664 110.532 108.800 0.114 0.000 2.424 31 G HA2 0.121 4.077 3.960 -0.006 0.000 0.294 31 G HA3 0.121 4.077 3.960 -0.006 0.000 0.294 31 G C 0.990 175.989 174.900 0.164 0.000 0.939 31 G CA 0.490 45.748 45.100 0.263 0.000 1.143 31 G HN 1.878 nan 8.290 nan 0.000 0.507 32 G N -1.381 107.464 108.800 0.076 0.000 2.225 32 G HA2 0.020 3.977 3.960 -0.006 0.000 0.267 32 G HA3 0.020 3.977 3.960 -0.006 0.000 0.267 32 G C 0.703 175.629 174.900 0.044 0.000 1.024 32 G CA 1.257 46.395 45.100 0.062 0.000 0.784 32 G HN 2.385 nan 8.290 nan 0.000 0.507 33 S N -0.835 114.878 115.700 0.022 0.000 2.548 33 S HA 0.592 5.059 4.470 -0.006 0.000 0.277 33 S C 1.528 176.133 174.600 0.009 0.000 1.315 33 S CA 1.057 59.268 58.200 0.018 0.000 1.050 33 S CB 1.430 64.638 63.200 0.013 0.000 0.918 33 S HN 2.220 nan 8.310 nan 0.000 0.497 34 G N 2.739 111.549 108.800 0.016 0.000 2.176 34 G HA2 -0.179 3.778 3.960 -0.006 0.000 0.232 34 G HA3 -0.179 3.778 3.960 -0.006 0.000 0.232 34 G C 0.171 175.081 174.900 0.016 0.000 0.986 34 G CA 0.130 45.237 45.100 0.011 0.000 0.643 34 G HN 1.001 nan 8.290 nan 0.000 0.522 35 T N 0.090 114.663 114.554 0.031 0.000 2.945 35 T HA 0.608 4.954 4.350 -0.006 0.000 0.286 35 T C -0.173 174.571 174.700 0.072 0.000 1.025 35 T CA 0.037 62.164 62.100 0.044 0.000 1.039 35 T CB 2.152 71.059 68.868 0.065 0.000 1.068 35 T HN 0.438 nan 8.240 nan 0.000 0.497 36 c N 2.225 120.882 118.600 0.095 0.000 2.498 36 c HA 0.879 5.446 4.570 -0.006 0.000 0.316 36 c C 0.096 174.288 174.090 0.170 0.000 1.209 36 c CA -0.855 55.565 56.329 0.151 0.000 1.518 36 c CB 0.535 43.150 42.510 0.174 0.000 2.147 36 c HN 0.999 nan 8.230 nan 0.000 0.483 37 A N 2.509 125.398 122.820 0.116 0.000 2.335 37 A HA 0.746 5.063 4.320 -0.006 0.000 0.304 37 A C -1.523 176.087 177.584 0.043 0.000 1.118 37 A CA -0.291 51.822 52.037 0.126 0.000 0.757 37 A CB 0.436 19.483 19.000 0.077 0.000 1.188 37 A HN 0.794 nan 8.150 nan 0.000 0.460 38 Y N 1.659 122.031 120.300 0.121 0.000 2.341 38 Y HA 0.426 4.971 4.550 -0.009 0.000 0.340 38 Y C 0.159 176.105 175.900 0.076 0.000 0.997 38 Y CA -0.361 57.812 58.100 0.122 0.000 1.149 38 Y CB 1.844 40.366 38.460 0.103 0.000 1.171 38 Y HN 0.381 nan 8.280 nan 0.000 0.494 39 V N 6.369 126.374 119.914 0.152 0.000 2.294 39 V HA 0.273 4.389 4.120 -0.006 0.000 0.272 39 V C 0.010 176.181 176.094 0.128 0.000 1.027 39 V CA -0.722 61.638 62.300 0.099 0.000 0.823 39 V CB 0.324 32.155 31.823 0.013 0.000 1.030 39 V HN 0.599 nan 8.190 nan 0.000 0.457 40 I N 5.197 125.849 120.570 0.136 0.000 2.269 40 I HA 0.387 4.554 4.170 -0.006 0.000 0.293 40 I C 0.395 176.575 176.117 0.104 0.000 1.106 40 I CA 0.628 62.006 61.300 0.130 0.000 1.248 40 I CB 0.189 38.257 38.000 0.115 0.000 1.444 40 I HN 0.696 nan 8.210 nan 0.000 0.497 41 D N 2.245 122.703 120.400 0.097 0.000 4.378 41 D HA 0.089 4.726 4.640 -0.006 0.000 0.318 41 D C 0.865 177.202 176.300 0.061 0.000 1.651 41 D CA 0.068 54.124 54.000 0.093 0.000 0.976 41 D CB 1.079 41.963 40.800 0.140 0.000 1.451 41 D HN 0.328 nan 8.370 nan 0.000 0.665 42 T N -0.783 113.801 114.554 0.051 0.000 3.148 42 T HA 0.492 4.839 4.350 -0.006 0.000 0.253 42 T C 0.974 175.672 174.700 -0.004 0.000 1.134 42 T CA 0.854 62.961 62.100 0.013 0.000 1.051 42 T CB 0.047 68.912 68.868 -0.003 0.000 0.959 42 T HN 0.794 nan 8.240 nan 0.000 0.525 43 G N -0.011 108.793 108.800 0.006 0.000 2.479 43 G HA2 0.201 4.158 3.960 -0.006 0.000 0.686 43 G HA3 0.201 4.158 3.960 -0.006 0.000 0.686 43 G C -1.345 173.529 174.900 -0.044 0.000 1.295 43 G CA -0.629 44.461 45.100 -0.017 0.000 0.922 43 G HN 0.680 nan 8.290 nan 0.000 0.582 44 V N 0.006 119.876 119.914 -0.073 0.000 2.638 44 V HA 0.570 4.686 4.120 -0.006 0.000 0.306 44 V C 0.363 176.403 176.094 -0.091 0.000 1.052 44 V CA -0.398 61.830 62.300 -0.119 0.000 0.885 44 V CB 1.804 33.482 31.823 -0.242 0.000 0.999 44 V HN 0.944 nan 8.190 nan 0.000 0.424 45 E N 3.307 123.501 120.200 -0.010 0.000 1.791 45 E HA 0.348 4.695 4.350 -0.006 0.000 0.263 45 E C 1.250 177.946 176.600 0.159 0.000 1.213 45 E CA 0.334 56.778 56.400 0.073 0.000 0.991 45 E CB 0.766 30.542 29.700 0.127 0.000 1.068 45 E HN 0.858 nan 8.360 nan 0.000 0.417 46 A N 3.235 126.069 122.820 0.024 0.000 1.892 46 A HA -0.282 4.035 4.320 -0.006 0.000 0.218 46 A C 2.199 179.887 177.584 0.175 0.000 1.188 46 A CA 2.094 54.144 52.037 0.021 0.000 0.631 46 A CB -0.872 18.097 19.000 -0.053 0.000 0.822 46 A HN 0.736 nan 8.150 nan 0.000 0.447 47 S N -0.545 115.228 115.700 0.122 0.000 2.441 47 S HA -0.235 4.232 4.470 -0.006 0.000 0.242 47 S C 0.866 175.552 174.600 0.142 0.000 1.018 47 S CA 1.070 59.330 58.200 0.100 0.000 0.988 47 S CB -0.988 62.241 63.200 0.048 0.000 0.778 47 S HN 0.727 nan 8.310 nan 0.000 0.498 48 H N 3.598 122.760 119.070 0.153 0.000 3.125 48 H HA 0.117 4.669 4.556 -0.006 0.000 0.310 48 H C -1.751 173.590 175.328 0.021 0.000 0.980 48 H CA -0.882 55.216 56.048 0.084 0.000 1.422 48 H CB 0.687 30.489 29.762 0.066 0.000 1.432 48 H HN 0.077 nan 8.280 nan 0.000 0.577 49 P HA -0.160 nan 4.420 nan 0.000 0.221 49 P C 0.916 178.274 177.300 0.096 0.000 1.145 49 P CA 0.986 64.116 63.100 0.050 0.000 0.795 49 P CB 0.315 31.990 31.700 -0.042 0.000 0.775 50 E N -1.703 118.613 120.200 0.194 0.000 2.418 50 E HA -0.042 4.305 4.350 -0.006 0.000 0.197 50 E C 0.944 177.380 176.600 -0.274 0.000 1.026 50 E CA 0.795 57.114 56.400 -0.136 0.000 0.862 50 E CB -0.336 29.155 29.700 -0.347 0.000 0.799 50 E HN 0.380 nan 8.360 nan 0.000 0.518 51 F N 0.711 120.704 119.950 0.073 0.000 2.765 51 F HA 0.137 4.660 4.527 -0.006 0.000 0.302 51 F C 0.616 176.412 175.800 -0.007 0.000 1.111 51 F CA -0.195 57.803 58.000 -0.002 0.000 1.359 51 F CB -0.124 38.860 39.000 -0.027 0.000 1.097 51 F HN -0.109 nan 8.300 nan 0.000 0.577 52 E N 0.051 120.332 120.200 0.135 0.000 2.294 52 E HA -0.285 4.062 4.350 -0.006 0.000 0.228 52 E C 1.583 178.224 176.600 0.069 0.000 1.253 52 E CA 0.365 56.812 56.400 0.080 0.000 0.716 52 E CB -1.678 28.053 29.700 0.052 0.000 1.184 52 E HN 0.646 nan 8.360 nan 0.000 0.374 53 G N -0.148 108.702 108.800 0.083 0.000 2.184 53 G HA2 -0.421 3.535 3.960 -0.006 0.000 0.264 53 G HA3 -0.421 3.535 3.960 -0.006 0.000 0.264 53 G C 0.747 175.643 174.900 -0.005 0.000 0.975 53 G CA 0.637 45.759 45.100 0.038 0.000 0.642 53 G HN 0.424 nan 8.290 nan 0.000 0.536 54 R N 0.290 120.790 120.500 0.000 0.000 2.310 54 R HA 0.522 4.858 4.340 -0.006 0.000 0.202 54 R C 1.127 177.286 176.300 -0.235 0.000 0.933 54 R CA 0.731 56.780 56.100 -0.085 0.000 1.054 54 R CB 0.377 30.655 30.300 -0.037 0.000 0.985 54 R HN 0.573 nan 8.270 nan 0.000 0.489 55 A N 0.861 123.543 122.820 -0.230 0.000 2.350 55 A HA 0.631 4.948 4.320 -0.006 0.000 0.324 55 A C -0.611 176.780 177.584 -0.322 0.000 1.118 55 A CA -0.595 51.184 52.037 -0.429 0.000 0.783 55 A CB 1.325 19.895 19.000 -0.717 0.000 1.236 55 A HN 0.113 nan 8.150 nan 0.000 0.457 56 S N 1.584 117.059 115.700 -0.375 0.000 2.614 56 S HA 0.427 4.893 4.470 -0.006 0.000 0.275 56 S C -1.030 173.484 174.600 -0.143 0.000 1.161 56 S CA -0.708 57.376 58.200 -0.193 0.000 0.969 56 S CB 1.576 64.707 63.200 -0.115 0.000 1.059 56 S HN 0.730 nan 8.310 nan 0.000 0.482 57 Q N 2.628 122.379 119.800 -0.082 0.000 2.331 57 Q HA 0.372 4.709 4.340 -0.006 0.000 0.257 57 Q C 0.386 176.392 176.000 0.010 0.000 0.957 57 Q CA -0.412 55.365 55.803 -0.043 0.000 0.923 57 Q CB 0.679 29.383 28.738 -0.058 0.000 1.212 57 Q HN 0.973 nan 8.270 nan 0.000 0.443 58 I N 0.278 120.894 120.570 0.077 0.000 4.070 58 I HA 0.405 4.572 4.170 -0.006 0.000 0.328 58 I C 0.008 176.119 176.117 -0.010 0.000 1.298 58 I CA -0.172 61.187 61.300 0.099 0.000 1.173 58 I CB 0.557 38.706 38.000 0.249 0.000 1.051 58 I HN 0.153 nan 8.210 nan 0.000 0.409 59 K N 0.710 121.048 120.400 -0.104 0.000 2.551 59 K HA 0.624 4.941 4.320 -0.006 0.000 0.269 59 K C -1.413 174.984 176.600 -0.338 0.000 0.949 59 K CA -0.422 55.618 56.287 -0.410 0.000 0.849 59 K CB 2.349 34.213 32.500 -1.060 0.000 1.411 59 K HN 0.054 nan 8.250 nan 0.000 0.432 60 S N 2.583 117.988 115.700 -0.491 0.000 2.540 60 S HA 0.635 5.101 4.470 -0.006 0.000 0.275 60 S C -1.185 173.083 174.600 -0.553 0.000 1.123 60 S CA -0.570 57.433 58.200 -0.327 0.000 0.907 60 S CB 0.439 63.528 63.200 -0.186 0.000 1.081 60 S HN 0.484 nan 8.310 nan 0.000 0.476 61 F N 2.584 122.473 119.950 -0.101 0.000 2.698 61 F HA 0.516 5.039 4.527 -0.007 0.000 0.304 61 F C -0.236 175.532 175.800 -0.053 0.000 1.108 61 F CA -0.183 57.771 58.000 -0.076 0.000 1.263 61 F CB 0.578 39.544 39.000 -0.056 0.000 1.013 61 F HN 0.337 nan 8.300 nan 0.000 0.532 62 I N 0.263 120.855 120.570 0.037 0.000 2.359 62 I HA 0.187 4.354 4.170 -0.006 0.000 0.284 62 I C 1.331 177.435 176.117 -0.023 0.000 1.018 62 I CA -0.452 60.858 61.300 0.016 0.000 1.173 62 I CB 0.859 38.864 38.000 0.009 0.000 1.326 62 I HN 0.185 nan 8.210 nan 0.000 0.462 63 S N 4.826 120.517 115.700 -0.015 0.000 1.904 63 S HA -0.340 4.126 4.470 -0.006 0.000 0.529 63 S C 1.380 175.956 174.600 -0.040 0.000 0.923 63 S CA 1.643 59.828 58.200 -0.025 0.000 3.320 63 S CB -1.404 61.787 63.200 -0.016 0.000 2.316 63 S HN 0.918 nan 8.310 nan 0.000 0.572 64 G N 0.944 109.724 108.800 -0.034 0.000 4.331 64 G HA2 0.536 4.492 3.960 -0.006 0.000 0.299 64 G HA3 0.536 4.492 3.960 -0.006 0.000 0.299 64 G C -0.408 174.470 174.900 -0.036 0.000 1.158 64 G CA -0.458 44.620 45.100 -0.037 0.000 0.916 64 G HN 0.597 nan 8.290 nan 0.000 0.553 65 Q N 0.531 120.307 119.800 -0.040 0.000 2.454 65 Q HA 0.246 4.583 4.340 -0.006 0.000 0.255 65 Q C -0.518 175.452 176.000 -0.050 0.000 1.034 65 Q CA -0.309 55.471 55.803 -0.038 0.000 0.736 65 Q CB 1.026 29.746 28.738 -0.030 0.000 1.210 65 Q HN 0.391 nan 8.270 nan 0.000 0.500 66 N N 0.652 119.320 118.700 -0.053 0.000 2.328 66 N HA 0.130 4.866 4.740 -0.006 0.000 0.247 66 N C -0.825 174.653 175.510 -0.052 0.000 1.165 66 N CA 0.047 53.058 53.050 -0.064 0.000 0.873 66 N CB 1.186 39.632 38.487 -0.069 0.000 1.125 66 N HN 0.188 nan 8.380 nan 0.000 0.513 67 T N -0.263 114.264 114.554 -0.045 0.000 2.923 67 T HA 0.075 4.421 4.350 -0.006 0.000 0.311 67 T C -1.778 172.893 174.700 -0.047 0.000 1.183 67 T CA -0.700 61.375 62.100 -0.043 0.000 1.020 67 T CB 1.922 70.768 68.868 -0.037 0.000 1.165 67 T HN -0.025 nan 8.240 nan 0.000 0.482 68 D N 1.272 121.639 120.400 -0.056 0.000 2.344 68 D HA 0.400 5.036 4.640 -0.006 0.000 0.253 68 D C 0.857 177.099 176.300 -0.097 0.000 1.255 68 D CA -0.023 53.931 54.000 -0.077 0.000 0.894 68 D CB 0.450 41.193 40.800 -0.095 0.000 1.067 68 D HN 0.694 nan 8.370 nan 0.000 0.492 69 G N 3.639 112.388 108.800 -0.085 0.000 3.774 69 G HA2 -0.069 3.888 3.960 -0.006 0.000 0.287 69 G HA3 -0.069 3.888 3.960 -0.006 0.000 0.287 69 G C 0.862 175.710 174.900 -0.087 0.000 1.030 69 G CA -0.359 44.693 45.100 -0.079 0.000 0.824 69 G HN 0.490 nan 8.290 nan 0.000 0.518 70 N N 0.191 118.813 118.700 -0.130 0.000 2.672 70 N HA 0.183 4.920 4.740 -0.006 0.000 0.229 70 N C 1.654 176.992 175.510 -0.287 0.000 1.043 70 N CA 1.708 54.691 53.050 -0.111 0.000 0.932 70 N CB 0.634 39.086 38.487 -0.058 0.000 1.500 70 N HN 0.369 nan 8.380 nan 0.000 0.445 71 G N 0.342 108.857 108.800 -0.475 0.000 2.481 71 G HA2 -0.211 3.746 3.960 -0.006 0.000 0.200 71 G HA3 -0.211 3.746 3.960 -0.006 0.000 0.200 71 G C 0.963 175.524 174.900 -0.565 0.000 1.012 71 G CA 0.393 44.807 45.100 -1.143 0.000 0.676 71 G HN 0.483 nan 8.290 nan 0.000 0.488 72 H N 1.106 120.040 119.070 -0.227 0.000 2.289 72 H HA -0.138 4.415 4.556 -0.006 0.000 0.296 72 H C 2.817 178.158 175.328 0.020 0.000 1.091 72 H CA 2.851 58.892 56.048 -0.012 0.000 1.274 72 H CB -0.519 29.242 29.762 -0.003 0.000 1.364 72 H HN 0.454 nan 8.280 nan 0.000 0.490 73 G N -1.082 107.767 108.800 0.083 0.000 2.432 73 G HA2 -0.216 3.741 3.960 -0.006 0.000 0.219 73 G HA3 -0.216 3.741 3.960 -0.006 0.000 0.219 73 G C 1.743 176.640 174.900 -0.004 0.000 1.135 73 G CA 1.229 46.353 45.100 0.040 0.000 0.767 73 G HN 0.394 nan 8.290 nan 0.000 0.550 74 T N -0.528 114.007 114.554 -0.030 0.000 2.942 74 T HA -0.035 4.312 4.350 -0.006 0.000 0.265 74 T C 1.996 176.757 174.700 0.101 0.000 1.062 74 T CA 0.926 63.045 62.100 0.031 0.000 1.139 74 T CB -0.289 68.569 68.868 -0.017 0.000 0.883 74 T HN 0.394 nan 8.240 nan 0.000 0.468 75 H N 0.414 119.481 119.070 -0.005 0.000 2.357 75 H HA -0.059 4.494 4.556 -0.005 0.000 0.301 75 H C 2.139 177.464 175.328 -0.005 0.000 1.082 75 H CA 1.352 57.435 56.048 0.059 0.000 1.342 75 H CB -0.408 29.457 29.762 0.172 0.000 1.389 75 H HN 0.323 nan 8.280 nan 0.000 0.511 76 C N 0.792 120.146 119.300 0.090 0.000 2.435 76 C HA 0.046 4.503 4.460 -0.006 0.000 0.279 76 C C 3.156 178.147 174.990 0.001 0.000 1.321 76 C CA 0.822 59.858 59.018 0.028 0.000 1.752 76 C CB -1.071 26.676 27.740 0.012 0.000 1.959 76 C HN 0.688 nan 8.230 nan 0.000 0.500 77 A N 0.603 123.435 122.820 0.020 0.000 2.014 77 A HA 0.159 4.475 4.320 -0.006 0.000 0.218 77 A C 2.349 180.060 177.584 0.211 0.000 1.163 77 A CA 1.727 53.766 52.037 0.003 0.000 0.652 77 A CB -0.909 17.964 19.000 -0.212 0.000 0.808 77 A HN 0.536 nan 8.150 nan 0.000 0.449 78 G N -1.104 107.832 108.800 0.225 0.000 2.408 78 G HA2 -0.090 3.867 3.960 -0.006 0.000 0.217 78 G HA3 -0.090 3.867 3.960 -0.006 0.000 0.217 78 G C 1.485 176.367 174.900 -0.030 0.000 1.150 78 G CA 1.539 46.700 45.100 0.101 0.000 0.776 78 G HN 0.417 nan 8.290 nan 0.000 0.542 79 T N 1.320 115.797 114.554 -0.128 0.000 2.951 79 T HA 0.051 4.397 4.350 -0.006 0.000 0.268 79 T C 2.289 176.860 174.700 -0.214 0.000 1.073 79 T CA 0.246 62.198 62.100 -0.246 0.000 1.134 79 T CB 0.043 68.707 68.868 -0.339 0.000 0.884 79 T HN 0.064 nan 8.240 nan 0.000 0.479 80 I N 0.770 121.283 120.570 -0.095 0.000 2.233 80 I HA 0.062 4.229 4.170 -0.006 0.000 0.243 80 I C 2.145 178.247 176.117 -0.025 0.000 1.093 80 I CA 1.408 62.678 61.300 -0.050 0.000 1.380 80 I CB -0.868 37.127 38.000 -0.007 0.000 1.067 80 I HN 0.384 nan 8.210 nan 0.000 0.413 81 G N 0.007 108.820 108.800 0.023 0.000 4.956 81 G HA2 0.084 4.041 3.960 -0.006 0.000 0.263 81 G HA3 0.084 4.041 3.960 -0.006 0.000 0.263 81 G C 0.209 175.165 174.900 0.092 0.000 0.958 81 G CA 0.235 45.360 45.100 0.042 0.000 0.749 81 G HN 0.345 nan 8.290 nan 0.000 0.356 82 S N -0.062 115.687 115.700 0.082 0.000 2.585 82 S HA 0.267 4.734 4.470 -0.006 0.000 0.273 82 S C 1.462 176.011 174.600 -0.084 0.000 1.339 82 S CA 0.114 58.300 58.200 -0.024 0.000 1.028 82 S CB 2.332 65.430 63.200 -0.170 0.000 0.906 82 S HN 0.295 nan 8.310 nan 0.000 0.528 83 K N 1.394 121.734 120.400 -0.101 0.000 2.034 83 K HA -0.189 4.128 4.320 -0.006 0.000 0.214 83 K C 1.549 178.029 176.600 -0.201 0.000 1.051 83 K CA 2.208 58.431 56.287 -0.107 0.000 0.931 83 K CB -0.858 31.594 32.500 -0.080 0.000 0.715 83 K HN 0.795 nan 8.250 nan 0.000 0.446 84 T N -0.792 113.530 114.554 -0.388 0.000 3.031 84 T HA 0.017 4.364 4.350 -0.006 0.000 0.254 84 T C 0.876 175.081 174.700 -0.826 0.000 1.060 84 T CA 0.715 62.409 62.100 -0.676 0.000 1.135 84 T CB -0.043 68.180 68.868 -1.076 0.000 0.896 84 T HN 0.296 nan 8.240 nan 0.000 0.472 85 Y N 1.002 121.203 120.300 -0.165 0.000 2.467 85 Y HA 0.541 5.088 4.550 -0.006 0.000 0.250 85 Y C 1.396 177.128 175.900 -0.279 0.000 1.155 85 Y CA -1.236 56.735 58.100 -0.216 0.000 1.249 85 Y CB 0.175 38.495 38.460 -0.234 0.000 1.146 85 Y HN 0.128 nan 8.280 nan 0.000 0.524 86 G N -0.365 108.332 108.800 -0.172 0.000 2.434 86 G HA2 0.436 4.393 3.960 -0.006 0.000 0.330 86 G HA3 0.436 4.393 3.960 -0.006 0.000 0.330 86 G C 0.525 175.266 174.900 -0.265 0.000 1.155 86 G CA -0.410 44.571 45.100 -0.198 0.000 0.917 86 G HN -0.023 nan 8.290 nan 0.000 0.493 87 V N 1.318 121.074 119.914 -0.265 0.000 2.256 87 V HA 0.092 4.209 4.120 -0.006 0.000 0.240 87 V C 2.115 178.165 176.094 -0.074 0.000 1.036 87 V CA 1.793 63.954 62.300 -0.232 0.000 1.008 87 V CB -0.768 30.943 31.823 -0.187 0.000 0.648 87 V HN 0.797 nan 8.190 nan 0.000 0.453 88 A N 0.306 123.122 122.820 -0.007 0.000 2.923 88 A HA 0.275 4.592 4.320 -0.006 0.000 0.306 88 A C 1.147 178.757 177.584 0.042 0.000 1.542 88 A CA -0.291 51.793 52.037 0.078 0.000 1.225 88 A CB -0.401 18.666 19.000 0.112 0.000 1.147 88 A HN 0.511 nan 8.150 nan 0.000 0.542 89 K N 0.510 120.921 120.400 0.019 0.000 2.515 89 K HA -0.071 4.246 4.320 -0.006 0.000 0.196 89 K C 0.916 177.546 176.600 0.049 0.000 1.038 89 K CA 1.068 57.365 56.287 0.017 0.000 0.967 89 K CB 0.122 32.618 32.500 -0.007 0.000 0.780 89 K HN 0.524 nan 8.250 nan 0.000 0.483 90 K N 0.210 120.648 120.400 0.063 0.000 2.387 90 K HA 0.070 4.387 4.320 -0.006 0.000 0.203 90 K C 0.229 176.851 176.600 0.037 0.000 1.030 90 K CA -0.094 56.223 56.287 0.050 0.000 1.099 90 K CB 1.111 33.643 32.500 0.053 0.000 0.863 90 K HN -0.061 nan 8.250 nan 0.000 0.529 91 T N 0.765 115.341 114.554 0.038 0.000 2.813 91 T HA 0.136 4.482 4.350 -0.006 0.000 0.297 91 T C -0.388 174.299 174.700 -0.021 0.000 1.036 91 T CA 0.027 62.142 62.100 0.025 0.000 1.044 91 T CB 0.533 69.424 68.868 0.038 0.000 0.993 91 T HN -0.039 nan 8.240 nan 0.000 0.535 92 K N 3.265 123.642 120.400 -0.039 0.000 2.265 92 K HA 0.419 4.735 4.320 -0.006 0.000 0.267 92 K C -0.582 175.823 176.600 -0.325 0.000 0.994 92 K CA -0.734 55.456 56.287 -0.161 0.000 0.860 92 K CB 0.772 33.237 32.500 -0.057 0.000 1.099 92 K HN 0.422 nan 8.250 nan 0.000 0.448 93 I N 4.143 124.403 120.570 -0.518 0.000 2.353 93 I HA 0.244 4.411 4.170 -0.006 0.000 0.293 93 I C -0.514 175.064 176.117 -0.899 0.000 0.992 93 I CA -0.624 60.343 61.300 -0.557 0.000 1.268 93 I CB 0.537 38.244 38.000 -0.488 0.000 1.387 93 I HN 0.507 nan 8.210 nan 0.000 0.478 94 Y N 3.169 123.243 120.300 -0.377 0.000 2.338 94 Y HA 0.589 5.134 4.550 -0.009 0.000 0.333 94 Y C 0.754 176.532 175.900 -0.203 0.000 0.968 94 Y CA -0.783 57.098 58.100 -0.365 0.000 1.123 94 Y CB 2.097 40.142 38.460 -0.691 0.000 1.165 94 Y HN 0.662 nan 8.280 nan 0.000 0.452 95 G N 1.775 110.573 108.800 -0.003 0.000 2.348 95 G HA2 0.557 4.514 3.960 -0.006 0.000 0.312 95 G HA3 0.557 4.514 3.960 -0.006 0.000 0.312 95 G C -1.380 173.600 174.900 0.133 0.000 1.126 95 G CA -0.613 44.509 45.100 0.036 0.000 0.865 95 G HN 0.427 nan 8.290 nan 0.000 0.474 96 V N 2.483 122.499 119.914 0.170 0.000 2.447 96 V HA 0.317 4.434 4.120 -0.006 0.000 0.292 96 V C 0.089 176.273 176.094 0.149 0.000 1.021 96 V CA -1.100 61.321 62.300 0.201 0.000 0.850 96 V CB 1.503 33.542 31.823 0.360 0.000 1.005 96 V HN 0.794 nan 8.190 nan 0.000 0.426 97 K N 3.497 123.952 120.400 0.092 0.000 2.310 97 K HA 0.363 4.680 4.320 -0.006 0.000 0.290 97 K C 0.620 177.303 176.600 0.139 0.000 1.077 97 K CA -0.100 56.233 56.287 0.077 0.000 0.922 97 K CB 1.143 33.653 32.500 0.016 0.000 1.057 97 K HN 0.689 nan 8.250 nan 0.000 0.479 98 V N 2.488 122.473 119.914 0.119 0.000 3.477 98 V HA 0.300 4.417 4.120 -0.006 0.000 0.297 98 V C -0.057 176.070 176.094 0.054 0.000 1.433 98 V CA -0.345 62.023 62.300 0.112 0.000 1.052 98 V CB -0.093 31.770 31.823 0.067 0.000 0.895 98 V HN 0.480 nan 8.190 nan 0.000 0.438 99 L N 2.842 124.085 121.223 0.033 0.000 2.356 99 L HA 0.580 4.916 4.340 -0.006 0.000 0.277 99 L C -0.166 176.700 176.870 -0.007 0.000 0.996 99 L CA -0.788 54.051 54.840 -0.003 0.000 0.822 99 L CB 1.817 43.860 42.059 -0.027 0.000 1.256 99 L HN 0.287 nan 8.230 nan 0.000 0.413 100 D N 1.441 121.832 120.400 -0.015 0.000 2.346 100 D HA -0.056 4.580 4.640 -0.006 0.000 0.249 100 D C 0.514 176.799 176.300 -0.026 0.000 1.308 100 D CA -0.233 53.757 54.000 -0.017 0.000 0.987 100 D CB 0.519 41.308 40.800 -0.018 0.000 1.114 100 D HN 0.314 nan 8.370 nan 0.000 0.529 101 N N -1.199 117.486 118.700 -0.025 0.000 2.494 101 N HA -0.099 4.637 4.740 -0.006 0.000 0.182 101 N C 1.250 176.746 175.510 -0.023 0.000 1.076 101 N CA 0.833 53.867 53.050 -0.028 0.000 0.908 101 N CB -0.208 38.263 38.487 -0.027 0.000 0.967 101 N HN 0.564 nan 8.380 nan 0.000 0.449 102 S N -0.626 115.059 115.700 -0.024 0.000 2.593 102 S HA 0.217 4.683 4.470 -0.006 0.000 0.217 102 S C 1.161 175.741 174.600 -0.034 0.000 0.966 102 S CA 0.286 58.473 58.200 -0.022 0.000 0.914 102 S CB -0.071 63.117 63.200 -0.021 0.000 0.776 102 S HN 0.325 nan 8.310 nan 0.000 0.523 103 G N 0.350 109.123 108.800 -0.046 0.000 2.303 103 G HA2 -0.142 3.814 3.960 -0.006 0.000 0.260 103 G HA3 -0.142 3.814 3.960 -0.006 0.000 0.260 103 G C -0.223 174.630 174.900 -0.078 0.000 1.106 103 G CA 0.131 45.186 45.100 -0.074 0.000 0.900 103 G HN 1.117 nan 8.290 nan 0.000 0.495 104 S N -0.860 114.802 115.700 -0.062 0.000 2.547 104 S HA 0.892 5.359 4.470 -0.006 0.000 0.281 104 S C 0.054 174.618 174.600 -0.060 0.000 1.118 104 S CA 0.574 58.733 58.200 -0.068 0.000 0.947 104 S CB 1.866 65.029 63.200 -0.063 0.000 1.053 104 S HN 1.838 nan 8.310 nan 0.000 0.482 105 G N 1.971 110.724 108.800 -0.078 0.000 2.682 105 G HA2 0.554 4.510 3.960 -0.006 0.000 0.300 105 G HA3 0.554 4.510 3.960 -0.006 0.000 0.300 105 G C -0.512 174.322 174.900 -0.110 0.000 1.391 105 G CA -0.484 44.580 45.100 -0.061 0.000 0.990 105 G HN 1.093 nan 8.290 nan 0.000 0.501 106 S N 0.769 116.423 115.700 -0.078 0.000 2.603 106 S HA 0.237 4.704 4.470 -0.006 0.000 0.268 106 S C 0.772 175.350 174.600 -0.036 0.000 1.317 106 S CA -0.406 57.734 58.200 -0.100 0.000 1.012 106 S CB 0.885 64.062 63.200 -0.038 0.000 0.926 106 S HN 0.453 nan 8.310 nan 0.000 0.539 107 Y N 1.434 121.715 120.300 -0.031 0.000 2.242 107 Y HA -0.053 4.494 4.550 -0.006 0.000 0.291 107 Y C 3.089 178.953 175.900 -0.060 0.000 1.137 107 Y CA 0.956 59.032 58.100 -0.040 0.000 1.181 107 Y CB -1.198 37.244 38.460 -0.030 0.000 0.989 107 Y HN 0.871 nan 8.280 nan 0.000 0.527 108 S N -0.275 115.490 115.700 0.108 0.000 2.359 108 S HA -0.164 4.302 4.470 -0.006 0.000 0.224 108 S C 2.457 177.026 174.600 -0.052 0.000 1.035 108 S CA 1.608 59.821 58.200 0.021 0.000 1.018 108 S CB -0.904 62.307 63.200 0.019 0.000 0.876 108 S HN 0.532 nan 8.310 nan 0.000 0.448 109 G N 0.822 109.595 108.800 -0.044 0.000 2.443 109 G HA2 -0.040 3.916 3.960 -0.006 0.000 0.219 109 G HA3 -0.040 3.916 3.960 -0.006 0.000 0.219 109 G C 1.413 176.181 174.900 -0.220 0.000 1.131 109 G CA 0.798 45.829 45.100 -0.115 0.000 0.775 109 G HN 0.590 nan 8.290 nan 0.000 0.547 110 I N 0.125 120.644 120.570 -0.086 0.000 2.333 110 I HA -0.039 4.128 4.170 -0.006 0.000 0.246 110 I C 2.278 178.323 176.117 -0.121 0.000 1.106 110 I CA 0.277 61.540 61.300 -0.062 0.000 1.411 110 I CB -0.036 38.009 38.000 0.074 0.000 1.082 110 I HN 0.036 nan 8.210 nan 0.000 0.420 111 I N 0.476 120.981 120.570 -0.108 0.000 2.315 111 I HA -0.215 3.952 4.170 -0.006 0.000 0.248 111 I C 2.594 178.596 176.117 -0.192 0.000 1.117 111 I CA 1.336 62.565 61.300 -0.119 0.000 1.404 111 I CB -0.836 37.113 38.000 -0.084 0.000 1.071 111 I HN 0.047 nan 8.210 nan 0.000 0.419 112 S N 0.389 115.887 115.700 -0.336 0.000 2.402 112 S HA -0.057 4.410 4.470 -0.006 0.000 0.229 112 S C 2.178 176.364 174.600 -0.690 0.000 1.021 112 S CA 1.101 58.989 58.200 -0.519 0.000 0.974 112 S CB -0.695 62.048 63.200 -0.762 0.000 0.800 112 S HN 0.586 nan 8.310 nan 0.000 0.484 113 G N 1.428 109.785 108.800 -0.738 0.000 2.408 113 G HA2 -0.126 3.831 3.960 -0.006 0.000 0.217 113 G HA3 -0.126 3.831 3.960 -0.006 0.000 0.217 113 G C 1.377 176.280 174.900 0.006 0.000 1.150 113 G CA 0.490 45.422 45.100 -0.280 0.000 0.776 113 G HN 0.384 nan 8.290 nan 0.000 0.542 114 M N 0.251 119.810 119.600 -0.069 0.000 2.117 114 M HA -0.029 4.448 4.480 -0.006 0.000 0.262 114 M C 2.164 178.427 176.300 -0.061 0.000 1.065 114 M CA 1.666 56.937 55.300 -0.050 0.000 1.114 114 M CB -0.209 32.352 32.600 -0.065 0.000 1.361 114 M HN 0.177 nan 8.290 nan 0.000 0.408 115 D N 0.035 120.403 120.400 -0.052 0.000 2.149 115 D HA -0.155 4.482 4.640 -0.006 0.000 0.201 115 D C 1.685 177.971 176.300 -0.023 0.000 0.972 115 D CA 0.944 54.917 54.000 -0.045 0.000 0.835 115 D CB -0.040 40.744 40.800 -0.027 0.000 0.966 115 D HN 0.252 nan 8.370 nan 0.000 0.476 116 F N 0.999 120.943 119.950 -0.011 0.000 2.126 116 F HA -0.111 4.415 4.527 -0.003 0.000 0.299 116 F C 2.049 177.830 175.800 -0.032 0.000 1.096 116 F CA 1.677 59.725 58.000 0.079 0.000 1.255 116 F CB -0.427 38.767 39.000 0.323 0.000 0.997 116 F HN 0.016 nan 8.300 nan 0.000 0.479 117 A N -0.493 122.236 122.820 -0.152 0.000 1.969 117 A HA -0.052 4.264 4.320 -0.006 0.000 0.218 117 A C 2.256 179.399 177.584 -0.735 0.000 1.169 117 A CA 1.660 53.367 52.037 -0.550 0.000 0.635 117 A CB -1.207 17.532 19.000 -0.436 0.000 0.810 117 A HN 0.275 nan 8.150 nan 0.000 0.445 118 V N -0.051 119.609 119.914 -0.423 0.000 2.323 118 V HA -0.203 3.914 4.120 -0.006 0.000 0.244 118 V C 2.668 178.576 176.094 -0.310 0.000 1.041 118 V CA 1.850 63.953 62.300 -0.328 0.000 1.025 118 V CB -0.715 30.991 31.823 -0.195 0.000 0.656 118 V HN 0.519 nan 8.190 nan 0.000 0.451 119 Q N -0.078 119.541 119.800 -0.301 0.000 2.119 119 Q HA -0.223 4.114 4.340 -0.006 0.000 0.201 119 Q C 1.951 177.745 176.000 -0.343 0.000 0.972 119 Q CA 2.028 57.670 55.803 -0.268 0.000 0.847 119 Q CB -0.561 28.048 28.738 -0.216 0.000 0.903 119 Q HN 0.784 nan 8.270 nan 0.000 0.433 120 D N 0.352 120.423 120.400 -0.548 0.000 2.149 120 D HA -0.110 4.527 4.640 -0.006 0.000 0.201 120 D C 1.916 178.044 176.300 -0.288 0.000 0.972 120 D CA 1.322 55.016 54.000 -0.511 0.000 0.835 120 D CB 0.129 40.446 40.800 -0.806 0.000 0.966 120 D HN 0.199 nan 8.370 nan 0.000 0.476 121 S N -0.187 115.321 115.700 -0.320 0.000 2.419 121 S HA -0.206 4.261 4.470 -0.006 0.000 0.235 121 S C 1.753 176.269 174.600 -0.140 0.000 1.019 121 S CA 0.825 58.926 58.200 -0.165 0.000 0.982 121 S CB -0.416 62.619 63.200 -0.274 0.000 0.789 121 S HN 0.228 nan 8.310 nan 0.000 0.490 122 K N 0.836 121.138 120.400 -0.162 0.000 2.486 122 K HA 0.225 4.541 4.320 -0.006 0.000 0.194 122 K C 1.162 177.700 176.600 -0.103 0.000 1.033 122 K CA 0.664 56.879 56.287 -0.120 0.000 1.004 122 K CB 0.024 32.457 32.500 -0.112 0.000 0.798 122 K HN 0.352 nan 8.250 nan 0.000 0.495 123 S N 0.231 115.859 115.700 -0.120 0.000 2.540 123 S HA 0.164 4.631 4.470 -0.006 0.000 0.218 123 S C 0.317 174.861 174.600 -0.092 0.000 0.977 123 S CA -0.150 57.993 58.200 -0.095 0.000 0.918 123 S CB 0.329 63.471 63.200 -0.097 0.000 0.806 123 S HN 0.129 nan 8.310 nan 0.000 0.496 124 R N 1.307 121.738 120.500 -0.115 0.000 2.782 124 R HA 0.428 4.765 4.340 -0.006 0.000 0.258 124 R C -0.085 176.178 176.300 -0.061 0.000 1.055 124 R CA -0.513 55.515 56.100 -0.120 0.000 1.065 124 R CB 0.761 30.906 30.300 -0.259 0.000 1.172 124 R HN 0.066 nan 8.270 nan 0.000 0.510 125 S N 0.629 116.316 115.700 -0.022 0.000 2.642 125 S HA 0.180 4.647 4.470 -0.006 0.000 0.309 125 S C -0.470 174.135 174.600 0.008 0.000 1.125 125 S CA -0.578 57.620 58.200 -0.003 0.000 1.055 125 S CB -0.635 62.574 63.200 0.015 0.000 1.157 125 S HN 0.530 nan 8.310 nan 0.000 0.513 126 c N 7.366 125.957 118.600 -0.014 0.000 3.401 126 c HA 0.370 4.937 4.570 -0.006 0.000 0.204 126 c C -0.676 173.389 174.090 -0.042 0.000 1.522 126 c CA -1.125 55.195 56.329 -0.015 0.000 1.409 126 c CB 0.078 42.577 42.510 -0.019 0.000 1.967 126 c HN 0.618 nan 8.230 nan 0.000 0.496 127 P HA -0.169 nan 4.420 nan 0.000 0.217 127 P C 0.777 178.054 177.300 -0.037 0.000 1.148 127 P CA 1.587 64.669 63.100 -0.031 0.000 0.828 127 P CB 0.291 31.981 31.700 -0.016 0.000 0.783 128 K N -0.582 119.800 120.400 -0.031 0.000 2.397 128 K HA 0.440 4.756 4.320 -0.006 0.000 0.202 128 K C 0.635 177.211 176.600 -0.041 0.000 1.022 128 K CA 0.128 56.408 56.287 -0.013 0.000 1.141 128 K CB 0.692 33.197 32.500 0.007 0.000 0.857 128 K HN 0.190 nan 8.250 nan 0.000 0.514 129 G N 0.156 108.857 108.800 -0.165 0.000 2.348 129 G HA2 0.006 3.963 3.960 -0.006 0.000 0.606 129 G HA3 0.006 3.963 3.960 -0.006 0.000 0.606 129 G C -1.638 173.131 174.900 -0.219 0.000 1.466 129 G CA -1.135 43.731 45.100 -0.390 0.000 0.950 129 G HN -0.088 nan 8.290 nan 0.000 0.657 130 V N 0.994 120.728 119.914 -0.299 0.000 2.531 130 V HA 0.789 4.906 4.120 -0.006 0.000 0.301 130 V C 0.673 176.830 176.094 0.106 0.000 1.034 130 V CA -0.235 62.051 62.300 -0.025 0.000 0.865 130 V CB 1.266 33.062 31.823 -0.045 0.000 0.995 130 V HN 1.677 nan 8.190 nan 0.000 0.424 131 V N 1.788 121.845 119.914 0.239 0.000 3.046 131 V HA 1.098 5.214 4.120 -0.006 0.000 0.316 131 V C -0.135 176.106 176.094 0.245 0.000 1.104 131 V CA -0.824 61.673 62.300 0.327 0.000 1.006 131 V CB 1.913 33.988 31.823 0.420 0.000 1.058 131 V HN 1.219 nan 8.190 nan 0.000 0.440 132 A N 1.686 124.586 122.820 0.134 0.000 2.515 132 A HA 0.743 5.059 4.320 -0.006 0.000 0.298 132 A C -1.040 176.558 177.584 0.024 0.000 1.059 132 A CA -0.693 51.407 52.037 0.106 0.000 0.698 132 A CB 1.740 20.771 19.000 0.052 0.000 1.289 132 A HN 1.000 nan 8.150 nan 0.000 0.404 133 N N 1.953 120.692 118.700 0.066 0.000 2.354 133 N HA 0.618 5.355 4.740 -0.006 0.000 0.287 133 N C -1.491 174.048 175.510 0.050 0.000 1.016 133 N CA -0.280 52.793 53.050 0.040 0.000 0.871 133 N CB 1.258 39.780 38.487 0.058 0.000 1.299 133 N HN 0.654 nan 8.380 nan 0.000 0.482 134 M N 2.457 122.075 119.600 0.029 0.000 1.960 134 M HA 0.144 4.621 4.480 -0.006 0.000 0.271 134 M C -0.492 175.842 176.300 0.055 0.000 0.862 134 M CA -0.326 55.000 55.300 0.043 0.000 0.854 134 M CB 1.222 33.832 32.600 0.017 0.000 1.575 134 M HN 0.277 nan 8.290 nan 0.000 0.375 135 S N 3.795 119.555 115.700 0.100 0.000 3.812 135 S HA 0.472 4.938 4.470 -0.006 0.000 0.195 135 S C -0.457 174.239 174.600 0.161 0.000 1.460 135 S CA -0.505 57.782 58.200 0.144 0.000 1.052 135 S CB -0.704 62.609 63.200 0.189 0.000 1.385 135 S HN 0.577 nan 8.310 nan 0.000 0.490 136 L N -1.972 119.295 121.223 0.074 0.000 2.491 136 L HA 1.106 5.442 4.340 -0.006 0.000 0.254 136 L C -0.376 176.511 176.870 0.029 0.000 1.048 136 L CA -0.754 54.101 54.840 0.026 0.000 0.855 136 L CB 1.202 43.274 42.059 0.021 0.000 1.466 136 L HN 0.153 nan 8.230 nan 0.000 0.409 137 G N -1.829 106.987 108.800 0.027 0.000 2.523 137 G HA2 0.739 4.696 3.960 -0.006 0.000 0.291 137 G HA3 0.739 4.696 3.960 -0.006 0.000 0.291 137 G C -1.213 173.752 174.900 0.108 0.000 1.450 137 G CA -0.047 45.094 45.100 0.068 0.000 0.790 137 G HN 1.265 nan 8.290 nan 0.000 0.496 138 G N -1.573 107.361 108.800 0.224 0.000 2.561 138 G HA2 0.751 4.708 3.960 -0.006 0.000 0.310 138 G HA3 0.751 4.708 3.960 -0.006 0.000 0.310 138 G C 0.164 175.293 174.900 0.382 0.000 1.292 138 G CA 0.414 45.673 45.100 0.265 0.000 0.811 138 G HN 1.522 nan 8.290 nan 0.000 0.482 139 G N -0.494 108.480 108.800 0.290 0.000 2.614 139 G HA2 0.441 4.398 3.960 -0.006 0.000 0.239 139 G HA3 0.441 4.398 3.960 -0.006 0.000 0.239 139 G C 0.194 175.170 174.900 0.126 0.000 1.240 139 G CA 0.057 45.245 45.100 0.148 0.000 0.842 139 G HN 0.681 nan 8.290 nan 0.000 0.584 140 K N -0.034 120.347 120.400 -0.033 0.000 2.472 140 K HA 0.418 4.734 4.320 -0.006 0.000 0.280 140 K C -0.090 176.468 176.600 -0.071 0.000 1.028 140 K CA 0.615 56.865 56.287 -0.062 0.000 1.045 140 K CB 0.206 32.642 32.500 -0.107 0.000 0.902 140 K HN 0.642 nan 8.250 nan 0.000 0.478 141 A N 4.633 127.350 122.820 -0.173 0.000 2.385 141 A HA 0.260 4.576 4.320 -0.006 0.000 0.290 141 A C 0.211 177.662 177.584 -0.221 0.000 1.094 141 A CA -0.714 51.176 52.037 -0.245 0.000 0.729 141 A CB 1.488 20.129 19.000 -0.598 0.000 1.194 141 A HN 0.746 nan 8.150 nan 0.000 0.442 142 Q N 1.634 121.352 119.800 -0.137 0.000 2.096 142 Q HA -0.167 4.170 4.340 -0.006 0.000 0.204 142 Q C 2.214 178.139 176.000 -0.125 0.000 0.982 142 Q CA 2.852 58.590 55.803 -0.109 0.000 0.850 142 Q CB -0.344 28.351 28.738 -0.071 0.000 0.901 142 Q HN 1.013 nan 8.270 nan 0.000 0.422 143 S N -1.465 114.153 115.700 -0.138 0.000 2.387 143 S HA -0.179 4.288 4.470 -0.006 0.000 0.230 143 S C 1.952 176.455 174.600 -0.162 0.000 1.035 143 S CA 1.630 59.753 58.200 -0.128 0.000 1.014 143 S CB -0.849 62.284 63.200 -0.112 0.000 0.836 143 S HN 0.192 nan 8.310 nan 0.000 0.466 144 V N 3.109 122.865 119.914 -0.262 0.000 2.407 144 V HA -0.111 4.006 4.120 -0.006 0.000 0.245 144 V C 2.495 178.493 176.094 -0.160 0.000 1.041 144 V CA 1.777 63.923 62.300 -0.257 0.000 1.040 144 V CB -1.075 30.474 31.823 -0.456 0.000 0.671 144 V HN 0.582 nan 8.190 nan 0.000 0.455 145 N N 0.381 118.992 118.700 -0.148 0.000 2.166 145 N HA -0.192 4.545 4.740 -0.006 0.000 0.186 145 N C 1.355 176.819 175.510 -0.076 0.000 1.019 145 N CA 1.509 54.502 53.050 -0.095 0.000 0.856 145 N CB -0.132 38.307 38.487 -0.080 0.000 0.993 145 N HN 0.505 nan 8.380 nan 0.000 0.426 146 D N 0.325 120.677 120.400 -0.081 0.000 2.149 146 D HA -0.055 4.582 4.640 -0.006 0.000 0.201 146 D C 2.018 178.282 176.300 -0.060 0.000 0.972 146 D CA 0.749 54.712 54.000 -0.062 0.000 0.835 146 D CB -0.525 40.240 40.800 -0.058 0.000 0.966 146 D HN 0.287 nan 8.370 nan 0.000 0.476 147 G N 0.659 109.415 108.800 -0.073 0.000 2.421 147 G HA2 -0.070 3.887 3.960 -0.006 0.000 0.217 147 G HA3 -0.070 3.887 3.960 -0.006 0.000 0.217 147 G C 1.673 176.536 174.900 -0.063 0.000 1.143 147 G CA 0.911 45.970 45.100 -0.068 0.000 0.784 147 G HN 0.368 nan 8.290 nan 0.000 0.541 148 A N 1.359 124.140 122.820 -0.065 0.000 1.872 148 A HA 0.346 4.663 4.320 -0.006 0.000 0.214 148 A C 2.830 180.386 177.584 -0.046 0.000 1.187 148 A CA 2.053 54.056 52.037 -0.057 0.000 0.614 148 A CB -0.905 18.060 19.000 -0.059 0.000 0.826 148 A HN 0.731 nan 8.150 nan 0.000 0.442 149 A N 0.027 122.823 122.820 -0.041 0.000 1.917 149 A HA 0.056 4.372 4.320 -0.006 0.000 0.219 149 A C 2.477 180.048 177.584 -0.022 0.000 1.182 149 A CA 2.355 54.376 52.037 -0.027 0.000 0.633 149 A CB -1.040 17.944 19.000 -0.027 0.000 0.819 149 A HN 1.134 nan 8.150 nan 0.000 0.448 150 A N -0.922 121.879 122.820 -0.031 0.000 1.972 150 A HA -0.100 4.217 4.320 -0.006 0.000 0.219 150 A C 2.241 179.806 177.584 -0.031 0.000 1.169 150 A CA 1.720 53.739 52.037 -0.030 0.000 0.635 150 A CB -0.500 18.477 19.000 -0.038 0.000 0.810 150 A HN 0.551 nan 8.150 nan 0.000 0.446 151 M N -0.538 119.039 119.600 -0.039 0.000 2.086 151 M HA -0.123 4.354 4.480 -0.006 0.000 0.261 151 M C 2.010 178.305 176.300 -0.009 0.000 1.067 151 M CA 1.329 56.603 55.300 -0.043 0.000 1.116 151 M CB -0.475 32.092 32.600 -0.055 0.000 1.348 151 M HN 0.331 nan 8.290 nan 0.000 0.407 152 I N -0.122 120.450 120.570 0.004 0.000 2.163 152 I HA -0.312 3.854 4.170 -0.006 0.000 0.243 152 I C 2.357 178.505 176.117 0.052 0.000 1.085 152 I CA 1.665 62.990 61.300 0.042 0.000 1.347 152 I CB -1.276 36.743 38.000 0.031 0.000 1.044 152 I HN 0.358 nan 8.210 nan 0.000 0.408 153 R N 0.763 121.278 120.500 0.025 0.000 2.249 153 R HA -0.088 4.249 4.340 -0.006 0.000 0.230 153 R C 1.894 178.207 176.300 0.023 0.000 1.121 153 R CA 1.229 57.343 56.100 0.023 0.000 0.997 153 R CB -0.043 30.261 30.300 0.006 0.000 0.867 153 R HN 0.384 nan 8.270 nan 0.000 0.465 154 A N -0.949 121.878 122.820 0.013 0.000 2.275 154 A HA 0.289 4.606 4.320 -0.006 0.000 0.212 154 A C 1.138 178.734 177.584 0.021 0.000 1.201 154 A CA 0.501 52.538 52.037 -0.002 0.000 0.843 154 A CB 0.189 19.166 19.000 -0.038 0.000 0.873 154 A HN 0.439 nan 8.150 nan 0.000 0.492 155 G N -1.492 107.357 108.800 0.082 0.000 2.131 155 G HA2 -0.150 3.807 3.960 -0.006 0.000 0.223 155 G HA3 -0.150 3.807 3.960 -0.006 0.000 0.223 155 G C -0.029 174.982 174.900 0.184 0.000 0.990 155 G CA 0.049 45.252 45.100 0.171 0.000 0.671 155 G HN 0.743 nan 8.290 nan 0.000 0.521 156 V N 1.334 121.331 119.914 0.140 0.000 2.370 156 V HA 0.540 4.657 4.120 -0.006 0.000 0.279 156 V C 0.432 176.687 176.094 0.267 0.000 1.029 156 V CA -0.810 61.573 62.300 0.138 0.000 0.870 156 V CB 1.262 33.086 31.823 0.001 0.000 0.984 156 V HN 0.410 nan 8.190 nan 0.000 0.451 157 F N 7.503 127.621 119.950 0.281 0.000 2.552 157 F HA 0.328 4.852 4.527 -0.006 0.000 0.342 157 F C -0.200 175.687 175.800 0.145 0.000 1.257 157 F CA -0.730 57.413 58.000 0.237 0.000 1.058 157 F CB 0.189 39.371 39.000 0.304 0.000 1.288 157 F HN 0.399 nan 8.300 nan 0.000 0.627 158 L N 6.434 127.462 121.223 -0.325 0.000 2.265 158 L HA 0.703 5.039 4.340 -0.006 0.000 0.288 158 L C -0.611 175.934 176.870 -0.542 0.000 1.058 158 L CA -0.303 54.327 54.840 -0.350 0.000 0.809 158 L CB 0.500 42.469 42.059 -0.149 0.000 1.179 158 L HN 0.583 nan 8.230 nan 0.000 0.429 159 A N 5.418 127.944 122.820 -0.490 0.000 2.342 159 A HA 0.805 5.122 4.320 -0.006 0.000 0.323 159 A C -0.865 176.630 177.584 -0.149 0.000 1.125 159 A CA -0.070 51.757 52.037 -0.351 0.000 0.785 159 A CB 1.572 20.386 19.000 -0.310 0.000 1.221 159 A HN 1.310 nan 8.150 nan 0.000 0.463 160 V N -0.557 119.302 119.914 -0.093 0.000 3.040 160 V HA 0.922 5.039 4.120 -0.006 0.000 0.312 160 V C 0.146 176.223 176.094 -0.027 0.000 1.115 160 V CA -0.466 61.808 62.300 -0.043 0.000 0.998 160 V CB 1.395 33.195 31.823 -0.039 0.000 1.042 160 V HN 1.881 nan 8.190 nan 0.000 0.433 161 A N 2.600 125.418 122.820 -0.003 0.000 2.450 161 A HA 0.726 5.042 4.320 -0.006 0.000 0.255 161 A C 1.493 179.056 177.584 -0.035 0.000 1.096 161 A CA 0.265 52.301 52.037 -0.002 0.000 0.778 161 A CB 0.627 19.648 19.000 0.035 0.000 1.031 161 A HN 2.184 nan 8.150 nan 0.000 0.494 162 A N 2.596 125.378 122.820 -0.063 0.000 1.883 162 A HA 0.408 4.725 4.320 -0.006 0.000 0.217 162 A C 1.466 178.976 177.584 -0.123 0.000 1.186 162 A CA 1.951 53.932 52.037 -0.093 0.000 0.624 162 A CB -0.724 18.196 19.000 -0.133 0.000 0.822 162 A HN 2.743 nan 8.150 nan 0.000 0.444 163 G N -2.760 105.977 108.800 -0.105 0.000 2.326 163 G HA2 0.230 4.187 3.960 -0.006 0.000 0.413 163 G HA3 0.230 4.187 3.960 -0.006 0.000 0.413 163 G C -1.081 173.780 174.900 -0.064 0.000 1.444 163 G CA -0.197 44.787 45.100 -0.193 0.000 1.002 163 G HN 0.168 nan 8.290 nan 0.000 0.649 164 N N 0.492 119.150 118.700 -0.071 0.000 2.467 164 N HA 0.246 4.983 4.740 -0.006 0.000 0.278 164 N C 0.001 175.539 175.510 0.046 0.000 1.306 164 N CA -0.218 52.887 53.050 0.092 0.000 0.905 164 N CB 0.795 39.259 38.487 -0.039 0.000 1.236 164 N HN 0.543 nan 8.380 nan 0.000 0.509 165 D N -0.363 120.007 120.400 -0.050 0.000 2.398 165 D HA 0.019 4.655 4.640 -0.006 0.000 0.210 165 D C 0.211 176.541 176.300 0.049 0.000 1.094 165 D CA -0.146 53.841 54.000 -0.022 0.000 0.839 165 D CB 0.265 40.999 40.800 -0.110 0.000 0.963 165 D HN 0.088 nan 8.370 nan 0.000 0.506 166 N N 0.761 119.507 118.700 0.077 0.000 2.708 166 N HA -0.227 4.510 4.740 -0.006 0.000 0.249 166 N C -0.965 174.626 175.510 0.135 0.000 1.097 166 N CA 0.805 53.946 53.050 0.152 0.000 0.710 166 N CB -0.914 37.680 38.487 0.179 0.000 1.032 166 N HN 0.349 nan 8.380 nan 0.000 0.551 167 A N -0.450 122.278 122.820 -0.154 0.000 2.485 167 A HA 0.610 4.926 4.320 -0.006 0.000 0.292 167 A C -0.154 176.953 177.584 -0.796 0.000 1.147 167 A CA -0.571 51.301 52.037 -0.275 0.000 0.750 167 A CB 0.828 19.859 19.000 0.053 0.000 1.331 167 A HN 0.332 nan 8.150 nan 0.000 0.419 168 N N 0.519 118.891 118.700 -0.546 0.000 2.468 168 N HA 0.192 4.928 4.740 -0.006 0.000 0.265 168 N C 1.167 176.636 175.510 -0.068 0.000 1.199 168 N CA 0.641 53.470 53.050 -0.369 0.000 0.928 168 N CB 1.464 39.947 38.487 -0.007 0.000 1.059 168 N HN 0.667 nan 8.380 nan 0.000 0.467 169 A N 4.230 127.016 122.820 -0.058 0.000 2.070 169 A HA -0.104 4.213 4.320 -0.006 0.000 0.220 169 A C 2.099 179.771 177.584 0.146 0.000 1.159 169 A CA 1.653 53.750 52.037 0.100 0.000 0.656 169 A CB -0.639 18.365 19.000 0.006 0.000 0.800 169 A HN 0.814 nan 8.150 nan 0.000 0.453 170 A N 0.470 123.320 122.820 0.050 0.000 2.093 170 A HA -0.253 4.063 4.320 -0.006 0.000 0.222 170 A C 1.517 179.071 177.584 -0.050 0.000 1.162 170 A CA 1.855 53.896 52.037 0.007 0.000 0.655 170 A CB -0.792 18.208 19.000 0.000 0.000 0.805 170 A HN 0.744 nan 8.150 nan 0.000 0.461 171 N N -2.123 116.492 118.700 -0.141 0.000 2.268 171 N HA 0.294 5.030 4.740 -0.006 0.000 0.204 171 N C -0.873 174.233 175.510 -0.672 0.000 1.124 171 N CA -0.047 52.752 53.050 -0.418 0.000 0.838 171 N CB 0.267 38.415 38.487 -0.565 0.000 0.994 171 N HN 0.609 nan 8.380 nan 0.000 0.489 172 Y N -0.998 119.287 120.300 -0.025 0.000 2.638 172 Y HA 0.588 5.135 4.550 -0.006 0.000 0.339 172 Y C -0.155 175.728 175.900 -0.028 0.000 1.084 172 Y CA -1.195 56.898 58.100 -0.012 0.000 1.068 172 Y CB 1.653 40.108 38.460 -0.008 0.000 1.294 172 Y HN -0.275 nan 8.280 nan 0.000 0.480 173 S N 1.293 117.085 115.700 0.154 0.000 2.549 173 S HA 0.311 4.778 4.470 -0.006 0.000 0.280 173 S C -2.437 172.196 174.600 0.056 0.000 1.109 173 S CA -1.293 56.925 58.200 0.030 0.000 0.905 173 S CB 2.205 65.338 63.200 -0.112 0.000 1.081 173 S HN 0.484 nan 8.310 nan 0.000 0.477 174 P HA 0.005 nan 4.420 nan 0.000 0.239 174 P C 1.179 178.475 177.300 -0.007 0.000 1.184 174 P CA 0.526 63.614 63.100 -0.020 0.000 0.760 174 P CB -0.170 31.514 31.700 -0.027 0.000 0.884 175 A N 2.006 124.840 122.820 0.023 0.000 1.896 175 A HA -0.264 4.052 4.320 -0.006 0.000 0.220 175 A C 2.417 180.012 177.584 0.018 0.000 1.206 175 A CA 2.941 54.992 52.037 0.023 0.000 0.647 175 A CB -1.664 17.370 19.000 0.058 0.000 0.828 175 A HN 0.435 nan 8.150 nan 0.000 0.455 176 S N -0.402 115.314 115.700 0.027 0.000 2.555 176 S HA 0.005 4.472 4.470 -0.006 0.000 0.230 176 S C 0.705 175.299 174.600 -0.009 0.000 0.978 176 S CA 0.727 58.932 58.200 0.008 0.000 0.934 176 S CB -0.299 62.899 63.200 -0.003 0.000 0.766 176 S HN 0.537 nan 8.310 nan 0.000 0.533 177 E N 3.297 123.487 120.200 -0.017 0.000 2.406 177 E HA 0.193 4.540 4.350 -0.006 0.000 0.258 177 E C -1.819 174.774 176.600 -0.012 0.000 1.043 177 E CA -2.367 54.020 56.400 -0.022 0.000 0.929 177 E CB 0.711 30.392 29.700 -0.032 0.000 0.969 177 E HN 0.101 nan 8.360 nan 0.000 0.462 178 P HA -0.130 nan 4.420 nan 0.000 0.216 178 P C 0.904 178.210 177.300 0.011 0.000 1.150 178 P CA 1.305 64.408 63.100 0.005 0.000 0.837 178 P CB 0.251 31.955 31.700 0.006 0.000 0.786 179 T N -0.798 113.759 114.554 0.006 0.000 3.035 179 T HA 0.023 4.370 4.350 -0.006 0.000 0.268 179 T C 0.904 175.611 174.700 0.013 0.000 1.109 179 T CA 0.345 62.453 62.100 0.013 0.000 1.119 179 T CB -0.541 68.332 68.868 0.008 0.000 0.900 179 T HN -0.062 nan 8.240 nan 0.000 0.503 180 V N -1.099 118.810 119.914 -0.009 0.000 3.134 180 V HA 0.484 4.601 4.120 -0.006 0.000 0.313 180 V C 0.335 176.415 176.094 -0.023 0.000 1.069 180 V CA -1.593 60.685 62.300 -0.036 0.000 1.048 180 V CB 1.115 32.901 31.823 -0.062 0.000 1.119 180 V HN 0.058 nan 8.190 nan 0.000 0.461 181 c N 2.917 121.478 118.600 -0.065 0.000 2.227 181 c HA 0.566 5.133 4.570 -0.006 0.000 0.333 181 c C 0.822 174.887 174.090 -0.041 0.000 1.145 181 c CA 0.021 56.350 56.329 -0.001 0.000 1.643 181 c CB -1.290 41.260 42.510 0.067 0.000 2.185 181 c HN 1.037 nan 8.230 nan 0.000 0.497 182 T N 5.041 119.576 114.554 -0.031 0.000 2.817 182 T HA 0.423 4.769 4.350 -0.006 0.000 0.293 182 T C -0.138 174.506 174.700 -0.095 0.000 0.964 182 T CA -0.235 61.829 62.100 -0.060 0.000 1.085 182 T CB 0.957 69.791 68.868 -0.057 0.000 0.921 182 T HN 0.489 nan 8.240 nan 0.000 0.502 183 V N 2.593 122.441 119.914 -0.110 0.000 2.448 183 V HA 0.703 4.820 4.120 -0.006 0.000 0.295 183 V C 0.763 176.694 176.094 -0.272 0.000 1.025 183 V CA -0.977 61.223 62.300 -0.166 0.000 0.859 183 V CB 1.646 33.439 31.823 -0.049 0.000 0.988 183 V HN 1.020 nan 8.190 nan 0.000 0.431 184 G N 2.507 110.926 108.800 -0.634 0.000 2.451 184 G HA2 0.685 4.642 3.960 -0.006 0.000 0.303 184 G HA3 0.685 4.642 3.960 -0.006 0.000 0.303 184 G C -0.334 174.456 174.900 -0.184 0.000 1.166 184 G CA -0.218 44.451 45.100 -0.719 0.000 0.884 184 G HN 1.112 nan 8.290 nan 0.000 0.514 185 A N 0.303 123.202 122.820 0.132 0.000 2.312 185 A HA 0.789 5.106 4.320 -0.006 0.000 0.326 185 A C 0.186 177.934 177.584 0.273 0.000 1.172 185 A CA -0.390 51.773 52.037 0.209 0.000 0.821 185 A CB 1.465 20.600 19.000 0.226 0.000 1.166 185 A HN 0.634 nan 8.150 nan 0.000 0.493 186 T N 0.963 115.667 114.554 0.249 0.000 2.885 186 T HA 0.563 4.910 4.350 -0.006 0.000 0.285 186 T C 0.119 174.991 174.700 0.288 0.000 1.019 186 T CA -0.031 62.209 62.100 0.233 0.000 1.010 186 T CB 1.298 70.324 68.868 0.264 0.000 1.022 186 T HN 0.661 nan 8.240 nan 0.000 0.466 187 T N 1.289 115.926 114.554 0.138 0.000 2.918 187 T HA 0.261 4.608 4.350 -0.006 0.000 0.283 187 T C 1.520 176.070 174.700 -0.251 0.000 1.001 187 T CA -0.477 61.624 62.100 0.001 0.000 1.041 187 T CB 0.847 69.666 68.868 -0.083 0.000 1.028 187 T HN 0.670 nan 8.240 nan 0.000 0.511 188 S N 0.720 115.897 115.700 -0.873 0.000 2.547 188 S HA -0.059 4.408 4.470 -0.006 0.000 0.235 188 S C 1.612 175.939 174.600 -0.454 0.000 0.980 188 S CA 0.607 58.092 58.200 -1.191 0.000 0.941 188 S CB -0.247 61.918 63.200 -1.725 0.000 0.763 188 S HN 0.673 nan 8.310 nan 0.000 0.532 189 S N 0.445 115.971 115.700 -0.290 0.000 2.582 189 S HA 0.246 4.713 4.470 -0.006 0.000 0.234 189 S C -0.279 174.259 174.600 -0.103 0.000 0.961 189 S CA -0.288 57.813 58.200 -0.164 0.000 0.953 189 S CB -0.346 62.770 63.200 -0.140 0.000 0.800 189 S HN 0.223 nan 8.310 nan 0.000 0.471 190 D N 0.893 121.243 120.400 -0.084 0.000 2.746 190 D HA -0.113 4.524 4.640 -0.006 0.000 0.236 190 D C 0.027 176.292 176.300 -0.059 0.000 1.129 190 D CA 1.167 55.148 54.000 -0.032 0.000 0.691 190 D CB -1.522 39.267 40.800 -0.018 0.000 1.077 190 D HN 0.765 nan 8.370 nan 0.000 0.432 191 A N 0.168 122.946 122.820 -0.071 0.000 2.356 191 A HA 0.694 5.010 4.320 -0.006 0.000 0.323 191 A C 0.429 177.955 177.584 -0.097 0.000 1.119 191 A CA -0.701 51.281 52.037 -0.091 0.000 0.790 191 A CB 1.574 20.522 19.000 -0.087 0.000 1.273 191 A HN 0.169 nan 8.150 nan 0.000 0.452 192 R N 1.462 121.879 120.500 -0.137 0.000 2.489 192 R HA 0.243 4.579 4.340 -0.006 0.000 0.287 192 R C -0.441 175.780 176.300 -0.132 0.000 1.053 192 R CA 0.034 56.059 56.100 -0.124 0.000 1.036 192 R CB 0.233 30.449 30.300 -0.139 0.000 0.966 192 R HN 0.698 nan 8.270 nan 0.000 0.432 193 S N 2.417 117.998 115.700 -0.198 0.000 2.546 193 S HA -0.092 4.375 4.470 -0.006 0.000 0.290 193 S C 1.585 175.866 174.600 -0.531 0.000 1.290 193 S CA 0.176 58.090 58.200 -0.477 0.000 1.069 193 S CB 1.287 63.914 63.200 -0.954 0.000 0.846 193 S HN 0.838 nan 8.310 nan 0.000 0.495 194 S N 2.886 118.383 115.700 -0.338 0.000 2.413 194 S HA -0.254 4.213 4.470 -0.006 0.000 0.237 194 S C 1.366 175.922 174.600 -0.073 0.000 1.044 194 S CA 1.942 60.063 58.200 -0.131 0.000 1.024 194 S CB -0.803 62.402 63.200 0.008 0.000 0.829 194 S HN 0.844 nan 8.310 nan 0.000 0.475 195 F N 1.317 121.314 119.950 0.079 0.000 2.698 195 F HA 0.509 5.032 4.527 -0.006 0.000 0.295 195 F C 1.041 176.882 175.800 0.068 0.000 1.124 195 F CA -0.466 57.573 58.000 0.065 0.000 1.426 195 F CB -1.007 38.017 39.000 0.041 0.000 1.120 195 F HN 0.145 nan 8.300 nan 0.000 0.583 196 S N 1.850 117.439 115.700 -0.185 0.000 2.563 196 S HA 0.006 4.473 4.470 -0.006 0.000 0.294 196 S C 0.228 174.897 174.600 0.114 0.000 1.279 196 S CA -0.312 57.914 58.200 0.043 0.000 1.069 196 S CB -0.466 62.761 63.200 0.044 0.000 0.828 196 S HN 0.530 nan 8.310 nan 0.000 0.497 197 N N 1.992 120.705 118.700 0.022 0.000 2.354 197 N HA 0.450 5.187 4.740 -0.006 0.000 0.246 197 N C -0.803 174.675 175.510 -0.053 0.000 1.285 197 N CA -0.122 52.832 53.050 -0.160 0.000 0.925 197 N CB 0.416 38.776 38.487 -0.211 0.000 1.174 197 N HN 0.718 nan 8.380 nan 0.000 0.478 198 Y N -2.374 117.988 120.300 0.103 0.000 2.896 198 Y HA 0.808 5.355 4.550 -0.006 0.000 0.317 198 Y C -0.031 175.926 175.900 0.095 0.000 1.444 198 Y CA -0.995 57.188 58.100 0.140 0.000 1.084 198 Y CB 0.635 39.191 38.460 0.160 0.000 1.382 198 Y HN 0.721 nan 8.280 nan 0.000 0.471 199 G N 0.117 109.152 108.800 0.392 0.000 2.392 199 G HA2 -0.075 3.882 3.960 -0.006 0.000 0.677 199 G HA3 -0.075 3.882 3.960 -0.006 0.000 0.677 199 G C -0.507 174.472 174.900 0.132 0.000 1.334 199 G CA -0.366 44.882 45.100 0.246 0.000 0.961 199 G HN 1.296 nan 8.290 nan 0.000 0.616 200 N N -0.432 118.323 118.700 0.092 0.000 2.192 200 N HA -0.104 4.633 4.740 -0.006 0.000 0.188 200 N C 2.122 177.650 175.510 0.030 0.000 1.013 200 N CA 1.815 54.895 53.050 0.050 0.000 0.863 200 N CB -0.068 38.445 38.487 0.044 0.000 0.990 200 N HN 0.462 nan 8.380 nan 0.000 0.430 201 L N 0.421 121.661 121.223 0.030 0.000 2.552 201 L HA 0.133 4.469 4.340 -0.006 0.000 0.227 201 L C -0.036 176.829 176.870 -0.009 0.000 1.146 201 L CA -0.061 54.786 54.840 0.012 0.000 0.858 201 L CB 0.144 42.211 42.059 0.013 0.000 0.969 201 L HN 0.077 nan 8.230 nan 0.000 0.451 202 V N 0.441 120.343 119.914 -0.019 0.000 2.461 202 V HA 0.021 4.138 4.120 -0.006 0.000 0.275 202 V C 0.591 176.639 176.094 -0.076 0.000 1.047 202 V CA -0.177 62.072 62.300 -0.086 0.000 0.955 202 V CB 1.337 33.064 31.823 -0.159 0.000 0.988 202 V HN 0.208 nan 8.190 nan 0.000 0.471 203 D N 3.475 123.835 120.400 -0.067 0.000 2.367 203 D HA 0.253 4.889 4.640 -0.006 0.000 0.207 203 D C 0.141 176.464 176.300 0.039 0.000 1.034 203 D CA 0.723 54.720 54.000 -0.004 0.000 0.861 203 D CB 1.464 42.298 40.800 0.057 0.000 0.943 203 D HN 0.421 nan 8.370 nan 0.000 0.515 204 I N -0.998 119.557 120.570 -0.025 0.000 2.961 204 I HA 0.301 4.467 4.170 -0.006 0.000 0.303 204 I C -2.074 173.992 176.117 -0.084 0.000 1.505 204 I CA -0.721 60.641 61.300 0.103 0.000 0.964 204 I CB 1.944 40.058 38.000 0.189 0.000 1.348 204 I HN -0.361 nan 8.210 nan 0.000 0.508 205 F N 4.024 124.046 119.950 0.121 0.000 2.546 205 F HA 0.936 5.459 4.527 -0.005 0.000 0.320 205 F C 0.149 176.003 175.800 0.089 0.000 1.076 205 F CA -0.084 57.972 58.000 0.092 0.000 0.928 205 F CB 2.182 41.231 39.000 0.081 0.000 1.189 205 F HN 0.629 nan 8.300 nan 0.000 0.465 206 A N 2.373 125.313 122.820 0.198 0.000 2.609 206 A HA 0.767 5.084 4.320 -0.006 0.000 0.291 206 A C -3.057 174.476 177.584 -0.085 0.000 1.096 206 A CA -1.993 50.074 52.037 0.049 0.000 0.684 206 A CB 1.322 20.338 19.000 0.027 0.000 1.282 206 A HN 0.416 nan 8.150 nan 0.000 0.412 207 P HA 0.103 nan 4.420 nan 0.000 0.255 207 P C 0.788 177.889 177.300 -0.331 0.000 1.161 207 P CA 1.527 64.301 63.100 -0.542 0.000 0.768 207 P CB 0.456 31.343 31.700 -1.354 0.000 0.746 208 G N 1.600 110.454 108.800 0.089 0.000 3.215 208 G HA2 0.075 4.032 3.960 -0.006 0.000 0.236 208 G HA3 0.075 4.032 3.960 -0.006 0.000 0.236 208 G C 0.033 175.159 174.900 0.377 0.000 1.029 208 G CA 0.119 45.352 45.100 0.221 0.000 0.909 208 G HN 0.440 nan 8.290 nan 0.000 0.543 209 S N 0.478 116.451 115.700 0.454 0.000 2.472 209 S HA 0.400 4.867 4.470 -0.006 0.000 0.303 209 S C 0.122 175.020 174.600 0.496 0.000 1.099 209 S CA -0.535 57.935 58.200 0.449 0.000 1.077 209 S CB 1.037 64.439 63.200 0.336 0.000 1.031 209 S HN 0.472 nan 8.310 nan 0.000 0.487 210 N N 0.566 119.470 118.700 0.340 0.000 2.738 210 N HA -0.175 4.562 4.740 -0.006 0.000 0.249 210 N C -1.255 174.478 175.510 0.371 0.000 1.047 210 N CA 0.149 53.385 53.050 0.311 0.000 0.707 210 N CB -1.316 37.343 38.487 0.285 0.000 0.937 210 N HN 0.388 nan 8.380 nan 0.000 0.545 211 I N 0.909 121.644 120.570 0.275 0.000 2.325 211 I HA 0.221 4.387 4.170 -0.006 0.000 0.291 211 I C 0.239 176.463 176.117 0.178 0.000 1.019 211 I CA -0.442 60.975 61.300 0.196 0.000 1.302 211 I CB 0.898 39.029 38.000 0.218 0.000 1.401 211 I HN 0.170 nan 8.210 nan 0.000 0.485 212 L N 6.806 128.078 121.223 0.082 0.000 2.305 212 L HA 0.676 5.013 4.340 -0.006 0.000 0.281 212 L C 0.120 176.826 176.870 -0.272 0.000 1.085 212 L CA 0.982 55.803 54.840 -0.031 0.000 0.813 212 L CB 0.805 42.879 42.059 0.025 0.000 1.157 212 L HN 0.712 nan 8.230 nan 0.000 0.436 213 S N 1.616 116.987 115.700 -0.547 0.000 2.752 213 S HA 0.641 5.108 4.470 -0.006 0.000 0.284 213 S C -0.772 173.388 174.600 -0.734 0.000 1.189 213 S CA -0.099 57.610 58.200 -0.819 0.000 0.835 213 S CB 0.980 63.552 63.200 -1.047 0.000 1.192 213 S HN 0.913 nan 8.310 nan 0.000 0.506 214 T N 0.660 114.865 114.554 -0.582 0.000 2.903 214 T HA 0.366 4.713 4.350 -0.006 0.000 0.314 214 T C -0.450 174.240 174.700 -0.017 0.000 1.078 214 T CA -0.237 61.594 62.100 -0.449 0.000 1.114 214 T CB 0.323 68.730 68.868 -0.769 0.000 0.987 214 T HN 0.556 nan 8.240 nan 0.000 0.548 215 W N 2.700 123.929 121.300 -0.118 0.000 3.118 215 W HA 0.452 5.109 4.660 -0.006 0.000 0.328 215 W C -0.979 175.616 176.519 0.127 0.000 1.239 215 W CA -1.817 55.550 57.345 0.038 0.000 1.176 215 W CB 1.517 31.000 29.460 0.040 0.000 1.433 215 W HN 0.839 nan 8.180 nan 0.000 0.562 216 I N 1.455 121.729 120.570 -0.494 0.000 2.813 216 I HA 0.514 4.680 4.170 -0.006 0.000 0.287 216 I C 1.000 177.140 176.117 0.040 0.000 1.196 216 I CA 1.346 62.517 61.300 -0.215 0.000 1.421 216 I CB 0.053 37.829 38.000 -0.374 0.000 1.365 216 I HN 0.745 nan 8.210 nan 0.000 0.591 217 G N 2.458 111.291 108.800 0.055 0.000 2.131 217 G HA2 0.165 4.122 3.960 -0.006 0.000 0.223 217 G HA3 0.165 4.122 3.960 -0.006 0.000 0.223 217 G C 0.992 175.923 174.900 0.051 0.000 0.990 217 G CA -0.014 45.127 45.100 0.068 0.000 0.671 217 G HN 2.312 nan 8.290 nan 0.000 0.521 218 G N -1.913 106.899 108.800 0.021 0.000 2.148 218 G HA2 -0.002 3.955 3.960 -0.006 0.000 0.254 218 G HA3 -0.002 3.955 3.960 -0.006 0.000 0.254 218 G C 0.713 175.579 174.900 -0.056 0.000 0.981 218 G CA 1.698 46.669 45.100 -0.216 0.000 0.670 218 G HN 1.961 nan 8.290 nan 0.000 0.528 219 T N -1.217 113.476 114.554 0.231 0.000 2.849 219 T HA 0.831 5.178 4.350 -0.006 0.000 0.272 219 T C 0.376 175.249 174.700 0.288 0.000 1.046 219 T CA 0.289 62.537 62.100 0.246 0.000 0.983 219 T CB 1.573 70.561 68.868 0.199 0.000 1.721 219 T HN 1.224 nan 8.240 nan 0.000 0.594 220 T N -0.741 113.883 114.554 0.116 0.000 2.883 220 T HA 0.714 5.061 4.350 -0.006 0.000 0.301 220 T C -1.106 173.543 174.700 -0.085 0.000 1.158 220 T CA -0.862 61.198 62.100 -0.066 0.000 1.007 220 T CB 2.041 70.733 68.868 -0.293 0.000 1.186 220 T HN 0.671 nan 8.240 nan 0.000 0.499 221 N N -0.686 117.939 118.700 -0.126 0.000 2.610 221 N HA 0.536 5.273 4.740 -0.006 0.000 0.264 221 N C -1.854 173.600 175.510 -0.094 0.000 1.348 221 N CA -0.444 52.435 53.050 -0.285 0.000 0.819 221 N CB 2.552 40.540 38.487 -0.832 0.000 1.521 221 N HN 0.761 nan 8.380 nan 0.000 0.497 222 T N 2.148 116.626 114.554 -0.128 0.000 2.864 222 T HA 0.607 4.954 4.350 -0.006 0.000 0.310 222 T C -0.236 174.421 174.700 -0.071 0.000 1.040 222 T CA -0.455 61.643 62.100 -0.003 0.000 0.977 222 T CB -0.221 68.653 68.868 0.010 0.000 0.976 222 T HN 0.428 nan 8.240 nan 0.000 0.459 223 I N -0.426 120.100 120.570 -0.073 0.000 2.934 223 I HA 0.837 5.004 4.170 -0.006 0.000 0.306 223 I C -0.468 175.623 176.117 -0.044 0.000 1.110 223 I CA -1.102 60.104 61.300 -0.156 0.000 1.019 223 I CB 2.473 40.266 38.000 -0.345 0.000 1.227 223 I HN 0.293 nan 8.210 nan 0.000 0.434 224 S N 1.265 116.935 115.700 -0.050 0.000 2.503 224 S HA 0.968 5.435 4.470 -0.006 0.000 0.301 224 S C -0.093 174.401 174.600 -0.178 0.000 1.087 224 S CA -0.512 57.710 58.200 0.037 0.000 1.042 224 S CB 1.754 65.045 63.200 0.152 0.000 1.043 224 S HN 1.263 nan 8.310 nan 0.000 0.489 225 G N 0.434 109.248 108.800 0.022 0.000 2.328 225 G HA2 0.306 4.262 3.960 -0.006 0.000 0.299 225 G HA3 0.306 4.262 3.960 -0.006 0.000 0.299 225 G C 0.226 175.290 174.900 0.273 0.000 1.435 225 G CA -0.094 44.951 45.100 -0.092 0.000 0.865 225 G HN 0.667 nan 8.290 nan 0.000 0.601 226 T N -1.875 112.846 114.554 0.278 0.000 3.113 226 T HA 0.058 4.404 4.350 -0.006 0.000 0.263 226 T C 1.955 176.737 174.700 0.136 0.000 1.143 226 T CA 1.838 64.066 62.100 0.213 0.000 1.090 226 T CB -0.042 68.913 68.868 0.144 0.000 0.922 226 T HN 0.513 nan 8.240 nan 0.000 0.521 227 S N 0.782 116.558 115.700 0.127 0.000 2.562 227 S HA 0.240 4.707 4.470 -0.006 0.000 0.221 227 S C 1.443 176.097 174.600 0.090 0.000 0.975 227 S CA 0.194 58.462 58.200 0.113 0.000 0.918 227 S CB -0.247 63.045 63.200 0.153 0.000 0.772 227 S HN 0.330 nan 8.310 nan 0.000 0.531 228 M N 1.017 120.698 119.600 0.134 0.000 2.534 228 M HA 0.372 4.849 4.480 -0.006 0.000 0.263 228 M C 2.128 178.595 176.300 0.278 0.000 1.152 228 M CA 0.522 55.944 55.300 0.204 0.000 1.145 228 M CB -0.495 32.237 32.600 0.219 0.000 1.333 228 M HN 0.316 nan 8.290 nan 0.000 0.477 229 A N -0.752 122.183 122.820 0.192 0.000 1.970 229 A HA -0.050 4.267 4.320 -0.006 0.000 0.216 229 A C 2.177 179.865 177.584 0.173 0.000 1.170 229 A CA 1.781 53.900 52.037 0.137 0.000 0.645 229 A CB -1.035 18.016 19.000 0.084 0.000 0.816 229 A HN 0.407 nan 8.150 nan 0.000 0.447 230 T N 1.100 115.733 114.554 0.132 0.000 2.684 230 T HA -0.079 4.267 4.350 -0.006 0.000 0.267 230 T C -0.405 174.361 174.700 0.111 0.000 1.036 230 T CA 1.711 63.871 62.100 0.099 0.000 1.148 230 T CB -1.048 67.859 68.868 0.064 0.000 0.863 230 T HN 0.498 nan 8.240 nan 0.000 0.436 231 P HA -0.025 nan 4.420 nan 0.000 0.234 231 P C 0.572 177.869 177.300 -0.005 0.000 1.167 231 P CA 1.113 64.236 63.100 0.038 0.000 0.763 231 P CB -0.106 31.589 31.700 -0.008 0.000 0.835 232 H N -0.674 118.400 119.070 0.007 0.000 2.436 232 H HA 0.033 4.585 4.556 -0.005 0.000 0.294 232 H C 1.972 177.324 175.328 0.039 0.000 1.048 232 H CA 0.991 57.025 56.048 -0.023 0.000 1.353 232 H CB -0.130 29.603 29.762 -0.049 0.000 1.414 232 H HN -0.004 nan 8.280 nan 0.000 0.536 233 I N -0.237 120.460 120.570 0.212 0.000 2.333 233 I HA -0.151 4.016 4.170 -0.006 0.000 0.246 233 I C 2.152 178.469 176.117 0.332 0.000 1.106 233 I CA 0.741 62.187 61.300 0.245 0.000 1.411 233 I CB -0.800 37.338 38.000 0.230 0.000 1.082 233 I HN 0.106 nan 8.210 nan 0.000 0.420 234 V N 1.290 121.360 119.914 0.261 0.000 2.407 234 V HA -0.170 3.947 4.120 -0.006 0.000 0.248 234 V C 2.632 178.890 176.094 0.272 0.000 1.055 234 V CA 1.971 64.454 62.300 0.304 0.000 1.049 234 V CB -1.550 30.363 31.823 0.149 0.000 0.662 234 V HN 0.495 nan 8.190 nan 0.000 0.455 235 G N -0.018 108.875 108.800 0.155 0.000 2.394 235 G HA2 -0.197 3.759 3.960 -0.006 0.000 0.215 235 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.215 235 G C 1.560 176.544 174.900 0.141 0.000 1.165 235 G CA 0.919 46.083 45.100 0.106 0.000 0.784 235 G HN 0.445 nan 8.290 nan 0.000 0.535 236 L N 1.798 123.101 121.223 0.133 0.000 2.042 236 L HA 0.099 4.436 4.340 -0.006 0.000 0.210 236 L C 2.656 179.632 176.870 0.175 0.000 1.076 236 L CA 2.540 57.460 54.840 0.133 0.000 0.749 236 L CB -1.062 41.067 42.059 0.116 0.000 0.893 236 L HN 0.142 nan 8.230 nan 0.000 0.432 237 G N -1.135 107.745 108.800 0.134 0.000 2.418 237 G HA2 -0.209 3.747 3.960 -0.006 0.000 0.217 237 G HA3 -0.209 3.747 3.960 -0.006 0.000 0.217 237 G C 1.605 176.561 174.900 0.093 0.000 1.158 237 G CA 0.858 45.938 45.100 -0.032 0.000 0.771 237 G HN 0.685 nan 8.290 nan 0.000 0.545 238 A N 0.172 123.108 122.820 0.194 0.000 1.902 238 A HA -0.077 4.240 4.320 -0.006 0.000 0.217 238 A C 2.201 179.873 177.584 0.147 0.000 1.181 238 A CA 1.785 53.930 52.037 0.180 0.000 0.623 238 A CB -0.765 18.338 19.000 0.171 0.000 0.818 238 A HN 0.533 nan 8.150 nan 0.000 0.443 239 Y N 0.525 120.856 120.300 0.051 0.000 2.128 239 Y HA -0.182 4.369 4.550 0.001 0.000 0.284 239 Y C 1.903 177.813 175.900 0.016 0.000 1.154 239 Y CA 2.027 60.147 58.100 0.034 0.000 1.149 239 Y CB -0.312 38.173 38.460 0.042 0.000 0.976 239 Y HN 0.204 nan 8.280 nan 0.000 0.505 240 L N -0.178 121.076 121.223 0.051 0.000 2.201 240 L HA -0.154 4.182 4.340 -0.006 0.000 0.212 240 L C 2.708 179.520 176.870 -0.096 0.000 1.105 240 L CA 0.971 55.769 54.840 -0.069 0.000 0.775 240 L CB -0.780 41.287 42.059 0.014 0.000 0.913 240 L HN 0.383 nan 8.230 nan 0.000 0.440 241 A N -0.054 122.756 122.820 -0.018 0.000 1.970 241 A HA 0.006 4.323 4.320 -0.006 0.000 0.216 241 A C 2.291 179.880 177.584 0.009 0.000 1.170 241 A CA 1.302 53.374 52.037 0.059 0.000 0.645 241 A CB -0.755 18.386 19.000 0.235 0.000 0.816 241 A HN 0.406 nan 8.150 nan 0.000 0.447 242 G N -1.280 107.487 108.800 -0.055 0.000 2.712 242 G HA2 0.139 4.095 3.960 -0.006 0.000 0.212 242 G HA3 0.139 4.095 3.960 -0.006 0.000 0.212 242 G C 1.302 176.114 174.900 -0.146 0.000 1.142 242 G CA 0.650 45.703 45.100 -0.077 0.000 0.789 242 G HN 0.371 nan 8.290 nan 0.000 0.535 243 L N -0.583 120.501 121.223 -0.231 0.000 2.349 243 L HA 0.323 4.660 4.340 -0.006 0.000 0.200 243 L C 2.023 178.803 176.870 -0.150 0.000 1.064 243 L CA 0.833 55.516 54.840 -0.263 0.000 0.821 243 L CB 0.114 41.878 42.059 -0.492 0.000 1.027 243 L HN 0.221 nan 8.230 nan 0.000 0.476 244 E N -0.352 119.775 120.200 -0.120 0.000 2.460 244 E HA 0.269 4.616 4.350 -0.006 0.000 0.200 244 E C 0.358 176.936 176.600 -0.037 0.000 1.011 244 E CA 0.404 56.764 56.400 -0.067 0.000 0.912 244 E CB 0.803 30.468 29.700 -0.059 0.000 0.953 244 E HN 0.490 nan 8.360 nan 0.000 0.494 245 G N 1.886 110.675 108.800 -0.019 0.000 2.788 245 G HA2 -0.229 3.728 3.960 -0.006 0.000 0.686 245 G HA3 -0.229 3.728 3.960 -0.006 0.000 0.686 245 G C -0.907 174.035 174.900 0.069 0.000 1.147 245 G CA -0.935 44.184 45.100 0.032 0.000 0.755 245 G HN 0.141 nan 8.290 nan 0.000 0.634 246 F N 4.951 124.881 119.950 -0.033 0.000 2.533 246 F HA 0.490 5.014 4.527 -0.005 0.000 0.378 246 F C 0.250 176.037 175.800 -0.021 0.000 1.070 246 F CA -0.850 57.134 58.000 -0.027 0.000 1.172 246 F CB 1.176 40.173 39.000 -0.005 0.000 1.085 246 F HN 0.365 nan 8.300 nan 0.000 0.552 247 P HA 0.325 nan 4.420 nan 0.000 0.252 247 P C -0.074 177.029 177.300 -0.329 0.000 1.218 247 P CA 0.601 63.534 63.100 -0.278 0.000 0.807 247 P CB 0.596 32.150 31.700 -0.243 0.000 1.072 248 G N -0.646 107.727 108.800 -0.711 0.000 2.339 248 G HA2 0.219 4.176 3.960 -0.006 0.000 0.381 248 G HA3 0.219 4.176 3.960 -0.006 0.000 0.381 248 G C 0.387 174.979 174.900 -0.514 0.000 1.400 248 G CA -0.261 44.621 45.100 -0.364 0.000 1.002 248 G HN 0.079 nan 8.290 nan 0.000 0.633 249 A N -0.522 122.285 122.820 -0.021 0.000 1.898 249 A HA 0.143 4.460 4.320 -0.006 0.000 0.214 249 A C 2.101 179.801 177.584 0.194 0.000 1.183 249 A CA 2.253 54.408 52.037 0.196 0.000 0.622 249 A CB -0.366 18.813 19.000 0.299 0.000 0.824 249 A HN 0.702 nan 8.150 nan 0.000 0.444 250 Q N -0.773 119.085 119.800 0.097 0.000 2.269 250 Q HA 0.168 4.505 4.340 -0.006 0.000 0.201 250 Q C 2.192 178.216 176.000 0.041 0.000 0.946 250 Q CA 0.777 56.640 55.803 0.100 0.000 0.877 250 Q CB -0.211 28.567 28.738 0.066 0.000 0.963 250 Q HN 0.627 nan 8.270 nan 0.000 0.472 251 A N 0.779 123.574 122.820 -0.042 0.000 2.067 251 A HA -0.121 4.196 4.320 -0.006 0.000 0.219 251 A C 1.928 179.419 177.584 -0.155 0.000 1.158 251 A CA 0.801 52.784 52.037 -0.090 0.000 0.661 251 A CB -0.243 18.681 19.000 -0.126 0.000 0.801 251 A HN 0.313 nan 8.150 nan 0.000 0.452 252 L N -1.208 119.868 121.223 -0.245 0.000 2.270 252 L HA 0.009 4.345 4.340 -0.006 0.000 0.210 252 L C 2.349 179.026 176.870 -0.321 0.000 1.104 252 L CA 1.632 56.217 54.840 -0.425 0.000 0.804 252 L CB -0.665 40.928 42.059 -0.776 0.000 0.937 252 L HN 0.480 nan 8.230 nan 0.000 0.450 253 c N -0.456 118.138 118.600 -0.010 0.000 2.475 253 c HA -0.071 4.496 4.570 -0.006 0.000 0.279 253 c C 2.723 176.875 174.090 0.103 0.000 1.322 253 c CA 0.586 57.033 56.329 0.198 0.000 1.734 253 c CB -0.615 42.094 42.510 0.332 0.000 2.005 253 c HN 0.524 nan 8.230 nan 0.000 0.495 254 K N 0.340 120.774 120.400 0.057 0.000 2.057 254 K HA -0.163 4.154 4.320 -0.006 0.000 0.207 254 K C 2.269 178.882 176.600 0.022 0.000 1.049 254 K CA 1.589 57.907 56.287 0.051 0.000 0.931 254 K CB -0.290 32.226 32.500 0.027 0.000 0.714 254 K HN 0.297 nan 8.250 nan 0.000 0.440 255 R N 1.706 122.188 120.500 -0.030 0.000 2.096 255 R HA -0.034 4.303 4.340 -0.006 0.000 0.235 255 R C 1.820 178.117 176.300 -0.004 0.000 1.127 255 R CA 1.295 57.372 56.100 -0.038 0.000 0.968 255 R CB -0.481 29.763 30.300 -0.094 0.000 0.861 255 R HN 0.183 nan 8.270 nan 0.000 0.440 256 I N 0.388 120.959 120.570 0.001 0.000 2.315 256 I HA -0.261 3.906 4.170 -0.006 0.000 0.248 256 I C 2.075 178.256 176.117 0.106 0.000 1.117 256 I CA 1.438 62.773 61.300 0.058 0.000 1.404 256 I CB -0.234 37.811 38.000 0.075 0.000 1.071 256 I HN 0.319 nan 8.210 nan 0.000 0.419 257 Q N -0.325 119.547 119.800 0.120 0.000 2.297 257 Q HA -0.116 4.220 4.340 -0.006 0.000 0.204 257 Q C 2.036 177.997 176.000 -0.066 0.000 0.962 257 Q CA 1.482 57.361 55.803 0.127 0.000 0.879 257 Q CB -0.098 28.802 28.738 0.269 0.000 0.947 257 Q HN 0.440 nan 8.270 nan 0.000 0.462 258 T N 0.897 115.440 114.554 -0.018 0.000 2.896 258 T HA 0.026 4.372 4.350 -0.006 0.000 0.263 258 T C 1.748 176.440 174.700 -0.013 0.000 1.050 258 T CA 0.578 62.651 62.100 -0.046 0.000 1.140 258 T CB 0.037 68.897 68.868 -0.013 0.000 0.877 258 T HN 0.163 nan 8.240 nan 0.000 0.457 259 L N 1.779 123.035 121.223 0.055 0.000 2.156 259 L HA 0.055 4.391 4.340 -0.006 0.000 0.208 259 L C 1.564 178.552 176.870 0.195 0.000 1.095 259 L CA 0.042 54.976 54.840 0.157 0.000 0.770 259 L CB -0.630 41.541 42.059 0.187 0.000 0.914 259 L HN 0.272 nan 8.230 nan 0.000 0.439 260 S N -0.013 115.761 115.700 0.123 0.000 2.571 260 S HA -0.071 4.396 4.470 -0.006 0.000 0.298 260 S C 0.374 174.996 174.600 0.036 0.000 1.280 260 S CA -0.462 57.815 58.200 0.129 0.000 1.052 260 S CB 0.051 63.322 63.200 0.117 0.000 0.799 260 S HN 0.158 nan 8.310 nan 0.000 0.501 261 T N 5.031 119.624 114.554 0.064 0.000 2.870 261 T HA 0.254 4.600 4.350 -0.006 0.000 0.300 261 T C 0.222 174.931 174.700 0.015 0.000 0.989 261 T CA -0.450 61.636 62.100 -0.024 0.000 1.139 261 T CB 0.261 69.121 68.868 -0.014 0.000 0.920 261 T HN 0.526 nan 8.240 nan 0.000 0.537 262 K N 3.068 123.454 120.400 -0.023 0.000 2.118 262 K HA 0.305 4.622 4.320 -0.006 0.000 0.254 262 K C 0.689 177.306 176.600 0.029 0.000 0.961 262 K CA -0.851 55.447 56.287 0.018 0.000 0.876 262 K CB 0.774 33.256 32.500 -0.030 0.000 1.077 262 K HN 0.557 nan 8.250 nan 0.000 0.440 263 N N 0.099 118.835 118.700 0.061 0.000 2.666 263 N HA -0.173 4.564 4.740 -0.006 0.000 0.248 263 N C 0.532 176.042 175.510 0.001 0.000 1.118 263 N CA 0.683 53.749 53.050 0.027 0.000 0.722 263 N CB -1.280 37.217 38.487 0.017 0.000 1.050 263 N HN 0.271 nan 8.380 nan 0.000 0.550 264 V N -0.645 119.270 119.914 0.002 0.000 3.644 264 V HA 0.139 4.256 4.120 -0.006 0.000 0.267 264 V C 1.302 177.382 176.094 -0.024 0.000 1.277 264 V CA 0.470 62.765 62.300 -0.008 0.000 1.096 264 V CB 0.238 32.063 31.823 0.003 0.000 0.828 264 V HN 0.200 nan 8.190 nan 0.000 0.446 265 L N 0.903 122.100 121.223 -0.045 0.000 2.379 265 L HA 0.515 4.852 4.340 -0.006 0.000 0.269 265 L C 0.532 177.339 176.870 -0.106 0.000 1.084 265 L CA -0.045 54.741 54.840 -0.090 0.000 0.802 265 L CB 1.613 43.570 42.059 -0.170 0.000 1.175 265 L HN 0.251 nan 8.230 nan 0.000 0.448 266 T N -2.617 111.869 114.554 -0.113 0.000 2.942 266 T HA 0.631 4.978 4.350 -0.006 0.000 0.289 266 T C 0.690 175.310 174.700 -0.133 0.000 1.044 266 T CA -0.059 61.978 62.100 -0.106 0.000 1.023 266 T CB 1.814 70.634 68.868 -0.080 0.000 1.123 266 T HN 0.930 nan 8.240 nan 0.000 0.512 267 G N 0.430 109.157 108.800 -0.122 0.000 2.176 267 G HA2 -0.198 3.759 3.960 -0.006 0.000 0.253 267 G HA3 -0.198 3.759 3.960 -0.006 0.000 0.253 267 G C -0.083 174.719 174.900 -0.163 0.000 0.979 267 G CA -0.083 44.940 45.100 -0.129 0.000 0.641 267 G HN 0.818 nan 8.290 nan 0.000 0.530 268 I N 4.026 124.481 120.570 -0.192 0.000 2.308 268 I HA 0.342 4.508 4.170 -0.006 0.000 0.293 268 I C -0.721 175.304 176.117 -0.153 0.000 1.078 268 I CA -2.637 58.537 61.300 -0.211 0.000 1.292 268 I CB 0.823 38.656 38.000 -0.279 0.000 1.423 268 I HN 0.047 nan 8.210 nan 0.000 0.493 269 P HA 0.137 nan 4.420 nan 0.000 0.272 269 P C -0.358 176.883 177.300 -0.099 0.000 1.240 269 P CA -0.453 62.539 63.100 -0.181 0.000 0.791 269 P CB 0.543 32.030 31.700 -0.355 0.000 0.978 270 S N -0.331 115.322 115.700 -0.078 0.000 2.533 270 S HA 0.380 4.847 4.470 -0.006 0.000 0.282 270 S C 1.394 175.987 174.600 -0.012 0.000 1.304 270 S CA 0.952 59.131 58.200 -0.036 0.000 1.063 270 S CB -0.103 63.080 63.200 -0.029 0.000 0.881 270 S HN 0.946 nan 8.310 nan 0.000 0.493 271 G N 2.793 111.597 108.800 0.007 0.000 2.213 271 G HA2 -0.210 3.746 3.960 -0.006 0.000 0.226 271 G HA3 -0.210 3.746 3.960 -0.006 0.000 0.226 271 G C 0.129 175.055 174.900 0.043 0.000 0.992 271 G CA 0.022 45.139 45.100 0.029 0.000 0.632 271 G HN 0.730 nan 8.290 nan 0.000 0.511 272 T N 1.785 116.365 114.554 0.043 0.000 2.824 272 T HA 0.608 4.955 4.350 -0.006 0.000 0.280 272 T C 0.671 175.373 174.700 0.004 0.000 0.995 272 T CA 0.092 62.239 62.100 0.078 0.000 1.009 272 T CB 2.304 71.265 68.868 0.155 0.000 0.955 272 T HN 1.349 nan 8.240 nan 0.000 0.452 273 V N 1.738 121.611 119.914 -0.068 0.000 2.963 273 V HA 0.328 4.445 4.120 -0.006 0.000 0.306 273 V C 0.379 176.389 176.094 -0.140 0.000 1.077 273 V CA -0.594 61.521 62.300 -0.309 0.000 1.124 273 V CB 0.304 31.479 31.823 -1.079 0.000 0.987 273 V HN 0.959 nan 8.190 nan 0.000 0.487 274 N N 2.427 121.117 118.700 -0.017 0.000 3.228 274 N HA 0.361 5.097 4.740 -0.006 0.000 0.289 274 N C -1.583 174.161 175.510 0.391 0.000 1.419 274 N CA -0.497 52.602 53.050 0.082 0.000 1.088 274 N CB 0.123 38.645 38.487 0.058 0.000 1.357 274 N HN 0.732 nan 8.380 nan 0.000 0.504 275 Y N 1.148 121.526 120.300 0.130 0.000 2.350 275 Y HA 0.454 5.001 4.550 -0.006 0.000 0.338 275 Y C -0.463 175.564 175.900 0.213 0.000 0.961 275 Y CA -1.516 56.678 58.100 0.158 0.000 1.100 275 Y CB 1.183 39.751 38.460 0.180 0.000 1.179 275 Y HN 0.156 nan 8.280 nan 0.000 0.454 276 L N 3.027 124.438 121.223 0.313 0.000 2.333 276 L HA 0.897 5.234 4.340 -0.006 0.000 0.280 276 L C 0.036 177.059 176.870 0.255 0.000 1.004 276 L CA -0.752 54.248 54.840 0.268 0.000 0.820 276 L CB 1.298 43.472 42.059 0.192 0.000 1.247 276 L HN 0.699 nan 8.230 nan 0.000 0.416 277 A N 4.149 127.119 122.820 0.250 0.000 2.587 277 A HA 0.309 4.626 4.320 -0.006 0.000 0.233 277 A C -0.760 177.001 177.584 0.295 0.000 1.049 277 A CA 0.590 52.767 52.037 0.234 0.000 0.754 277 A CB -0.376 18.733 19.000 0.183 0.000 0.977 277 A HN 0.744 nan 8.150 nan 0.000 0.509 278 F N 2.373 122.381 119.950 0.096 0.000 2.596 278 F HA 0.430 4.955 4.527 -0.003 0.000 0.311 278 F C 0.429 176.281 175.800 0.086 0.000 1.116 278 F CA -1.291 56.759 58.000 0.083 0.000 0.957 278 F CB 1.579 40.620 39.000 0.068 0.000 1.250 278 F HN 0.575 nan 8.300 nan 0.000 0.444 279 N N 2.758 121.073 118.700 -0.641 0.000 2.322 279 N HA 0.199 4.935 4.740 -0.006 0.000 0.194 279 N C 1.120 176.378 175.510 -0.420 0.000 1.126 279 N CA 0.619 53.428 53.050 -0.401 0.000 0.845 279 N CB 0.305 38.583 38.487 -0.350 0.000 0.976 279 N HN 1.178 nan 8.380 nan 0.000 0.475 280 G N 0.524 108.757 108.800 -0.946 0.000 2.159 280 G HA2 -0.359 3.598 3.960 -0.006 0.000 0.256 280 G HA3 -0.359 3.598 3.960 -0.006 0.000 0.256 280 G C -0.043 174.752 174.900 -0.177 0.000 0.977 280 G CA 0.068 44.990 45.100 -0.296 0.000 0.652 280 G HN 0.731 nan 8.290 nan 0.000 0.531 281 N N 1.396 119.833 118.700 -0.440 0.000 2.315 281 N HA 0.182 4.919 4.740 -0.006 0.000 0.270 281 N C -0.242 175.212 175.510 -0.092 0.000 1.329 281 N CA -0.606 52.315 53.050 -0.215 0.000 0.860 281 N CB 0.775 39.117 38.487 -0.242 0.000 1.095 281 N HN 0.158 nan 8.380 nan 0.000 0.487 282 P HA -0.162 nan 4.420 nan 0.000 0.216 282 P C 0.653 177.903 177.300 -0.083 0.000 1.157 282 P CA 1.622 64.628 63.100 -0.156 0.000 0.880 282 P CB 0.047 31.581 31.700 -0.276 0.000 0.791 283 S N -1.666 113.948 115.700 -0.143 0.000 2.679 283 S HA 0.293 4.760 4.470 -0.006 0.000 0.233 283 S C 0.986 175.618 174.600 0.052 0.000 0.951 283 S CA -0.327 57.847 58.200 -0.043 0.000 0.973 283 S CB -1.081 62.081 63.200 -0.063 0.000 0.778 283 S HN 0.093 nan 8.310 nan 0.000 0.477 284 G N 0.000 108.872 108.800 0.119 0.000 5.446 284 G HA2 0.000 3.957 3.960 -0.006 0.000 0.244 284 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 284 G CA 0.000 45.253 45.100 0.256 0.000 0.502 284 G HN 0.000 nan 8.290 nan 0.000 0.925