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 1yq9_1_I DATA FIRST_RESID 7 DATA SEQUENCE NKIVVDPITR IEGHLRIEVE VEGGKIKNAW SMSTLFRGLE MILKGRDPRD DATA SEQUENCE AQHFTQRACG VCTYVHALAS VRAVDNCVGV KIPENATLMR NLTMGAQYMH DATA SEQUENCE DHLVHFYHLH ALDWVNVANA LNADPAKAAR LANDLSPRKT TTESLKAVQA DATA SEQUENCE KVKALVESGQ LGIFTNAYFL GGHPAYVLPA EVDLIATAHY LEALRVQVKA DATA SEQUENCE ARAMAIFGAK NPHTQFTVVG GCTNYDSLRP ERIAEFRKLY KEVREFIEQV DATA SEQUENCE YITDLLAVAG FYKNWAGIGK TSNFLTCGEF PTDEYDLNSR YTPQGVIWGN DATA SEQUENCE DLSKVDDFNP DLIEEHVKYS WYEGADAHHP YKGVTKPKWT EFHGEDRYSW DATA SEQUENCE MKAPRYKGEA FEVGPLASVL VAYAKKHEPT VKAVDLVLKT LGVGPEALFS DATA SEQUENCE TLGRTAARGI QCLTAAQEVE VWLDKLEANV KAGKDDLYTD WQYPTESQGV DATA SEQUENCE GFVNAPRGML SHWIVQRGGK IENFQLVVPS TWNLGPRCAE GKLSAVEQAL DATA SEQUENCE IGTPIADPKR PVEILRTVHS YDPCIACGVH 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.524 175.510 0.023 0.000 1.280 7 N CA 0.000 53.058 53.050 0.013 0.000 0.885 7 N CB 0.000 38.493 38.487 0.010 0.000 1.341 8 K N 1.168 121.579 120.400 0.018 0.000 2.244 8 K HA 0.584 4.902 4.320 -0.003 0.000 0.260 8 K C -0.840 175.781 176.600 0.036 0.000 0.951 8 K CA -0.481 55.823 56.287 0.027 0.000 0.826 8 K CB 0.921 33.419 32.500 -0.003 0.000 1.108 8 K HN 0.470 nan 8.250 nan 0.000 0.433 9 I N 3.732 124.335 120.570 0.054 0.000 2.441 9 I HA 0.308 4.476 4.170 -0.003 0.000 0.295 9 I C -0.562 175.599 176.117 0.074 0.000 0.994 9 I CA -1.175 60.160 61.300 0.059 0.000 1.144 9 I CB 1.962 39.998 38.000 0.060 0.000 1.314 9 I HN 0.174 nan 8.210 nan 0.000 0.445 10 V N 6.416 126.375 119.914 0.075 0.000 2.540 10 V HA 0.441 4.560 4.120 -0.003 0.000 0.302 10 V C -0.288 175.867 176.094 0.102 0.000 1.035 10 V CA -0.740 61.614 62.300 0.090 0.000 0.873 10 V CB 2.002 33.880 31.823 0.091 0.000 0.992 10 V HN 0.409 nan 8.190 nan 0.000 0.428 11 V N 3.205 123.186 119.914 0.111 0.000 2.349 11 V HA 0.636 4.754 4.120 -0.003 0.000 0.284 11 V C -0.968 175.201 176.094 0.125 0.000 1.014 11 V CA -0.158 62.217 62.300 0.125 0.000 0.826 11 V CB 1.392 33.293 31.823 0.130 0.000 1.009 11 V HN 0.985 nan 8.190 nan 0.000 0.431 12 D N 5.416 125.895 120.400 0.131 0.000 2.764 12 D HA 0.508 5.146 4.640 -0.003 0.000 0.227 12 D C -2.450 173.933 176.300 0.138 0.000 1.347 12 D CA -0.664 53.422 54.000 0.143 0.000 0.953 12 D CB 2.621 43.517 40.800 0.159 0.000 1.476 12 D HN 0.434 nan 8.370 nan 0.000 0.585 13 P HA 0.455 nan 4.420 nan 0.000 0.284 13 P C -0.163 177.213 177.300 0.126 0.000 1.258 13 P CA -0.689 62.501 63.100 0.150 0.000 0.824 13 P CB 1.126 32.923 31.700 0.162 0.000 1.038 14 I N 1.999 122.645 120.570 0.127 0.000 2.556 14 I HA 0.078 4.246 4.170 -0.003 0.000 0.284 14 I C 1.309 177.499 176.117 0.122 0.000 1.114 14 I CA 0.324 61.688 61.300 0.106 0.000 1.418 14 I CB 0.615 38.671 38.000 0.093 0.000 1.394 14 I HN 0.548 nan 8.210 nan 0.000 0.552 15 T N 3.094 117.725 114.554 0.129 0.000 2.937 15 T HA 0.500 4.848 4.350 -0.003 0.000 0.283 15 T C 0.502 175.337 174.700 0.226 0.000 1.012 15 T CA -0.899 61.278 62.100 0.128 0.000 0.997 15 T CB 1.173 70.076 68.868 0.058 0.000 1.136 15 T HN 0.604 nan 8.240 nan 0.000 0.551 16 R N 0.043 120.614 120.500 0.117 0.000 3.333 16 R HA -0.143 4.195 4.340 -0.003 0.000 0.256 16 R C -0.039 176.333 176.300 0.121 0.000 1.010 16 R CA 0.844 56.973 56.100 0.048 0.000 0.680 16 R CB -2.200 28.029 30.300 -0.117 0.000 1.102 16 R HN 0.793 nan 8.270 nan 0.000 0.440 17 I N -4.843 115.829 120.570 0.170 0.000 3.343 17 I HA 0.547 4.715 4.170 -0.003 0.000 0.315 17 I C -0.224 175.965 176.117 0.120 0.000 1.153 17 I CA -1.236 60.180 61.300 0.193 0.000 0.952 17 I CB 1.927 40.062 38.000 0.226 0.000 1.287 17 I HN -0.224 nan 8.210 nan 0.000 0.472 18 E N 1.574 121.847 120.200 0.121 0.000 2.200 18 E HA 0.559 4.907 4.350 -0.003 0.000 0.283 18 E C 0.106 176.724 176.600 0.029 0.000 1.015 18 E CA 0.930 57.373 56.400 0.071 0.000 0.819 18 E CB 1.084 30.844 29.700 0.100 0.000 1.081 18 E HN 1.011 nan 8.360 nan 0.000 0.397 19 G N 4.318 113.062 108.800 -0.093 0.000 2.587 19 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.212 19 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.212 19 G C -0.905 173.815 174.900 -0.300 0.000 1.327 19 G CA -0.574 44.387 45.100 -0.231 0.000 0.898 19 G HN 0.682 nan 8.290 nan 0.000 0.551 20 H N -0.287 118.869 119.070 0.143 0.000 2.691 20 H HA 0.581 5.135 4.556 -0.003 0.000 0.281 20 H C -0.487 174.949 175.328 0.181 0.000 1.121 20 H CA -0.315 55.826 56.048 0.155 0.000 1.254 20 H CB 1.136 30.990 29.762 0.154 0.000 1.390 20 H HN 0.535 nan 8.280 nan 0.000 0.491 21 L N 3.100 124.472 121.223 0.248 0.000 2.362 21 L HA 0.434 4.772 4.340 -0.003 0.000 0.275 21 L C -0.322 176.659 176.870 0.185 0.000 0.998 21 L CA -0.589 54.376 54.840 0.208 0.000 0.820 21 L CB 1.777 43.934 42.059 0.163 0.000 1.270 21 L HN 0.453 nan 8.230 nan 0.000 0.415 22 R N 5.616 126.216 120.500 0.167 0.000 2.445 22 R HA 0.640 4.978 4.340 -0.003 0.000 0.308 22 R C -1.579 174.785 176.300 0.106 0.000 0.961 22 R CA -0.705 55.472 56.100 0.128 0.000 0.862 22 R CB 1.143 31.498 30.300 0.093 0.000 1.144 22 R HN 0.625 nan 8.270 nan 0.000 0.447 23 I N 3.764 124.396 120.570 0.104 0.000 2.406 23 I HA 0.316 4.484 4.170 -0.003 0.000 0.290 23 I C -0.385 175.799 176.117 0.113 0.000 0.999 23 I CA -0.542 60.821 61.300 0.105 0.000 1.124 23 I CB 1.917 39.972 38.000 0.092 0.000 1.289 23 I HN 0.695 nan 8.210 nan 0.000 0.441 24 E N 5.643 125.932 120.200 0.148 0.000 2.187 24 E HA 0.620 4.969 4.350 -0.003 0.000 0.268 24 E C -0.978 175.781 176.600 0.266 0.000 0.896 24 E CA -0.699 55.803 56.400 0.170 0.000 0.766 24 E CB 3.130 32.899 29.700 0.116 0.000 1.142 24 E HN 0.441 nan 8.360 nan 0.000 0.408 25 V N -0.419 119.616 119.914 0.202 0.000 2.925 25 V HA 0.540 4.658 4.120 -0.003 0.000 0.311 25 V C -0.686 175.514 176.094 0.176 0.000 1.104 25 V CA -0.938 61.478 62.300 0.194 0.000 0.954 25 V CB 2.071 33.954 31.823 0.100 0.000 1.022 25 V HN 0.707 nan 8.190 nan 0.000 0.427 26 E N 1.735 122.047 120.200 0.187 0.000 2.179 26 E HA 0.746 5.094 4.350 -0.003 0.000 0.275 26 E C -1.486 175.154 176.600 0.067 0.000 0.945 26 E CA -0.659 55.819 56.400 0.130 0.000 0.792 26 E CB 2.162 31.965 29.700 0.172 0.000 1.125 26 E HN 0.747 nan 8.360 nan 0.000 0.397 27 V N 3.291 123.234 119.914 0.047 0.000 2.914 27 V HA 0.500 4.618 4.120 -0.003 0.000 0.314 27 V C -0.678 175.429 176.094 0.020 0.000 1.084 27 V CA -0.668 61.650 62.300 0.030 0.000 0.963 27 V CB 2.010 33.851 31.823 0.030 0.000 1.025 27 V HN 0.767 nan 8.190 nan 0.000 0.432 28 E N 1.624 121.832 120.200 0.012 0.000 2.347 28 E HA 0.488 4.836 4.350 -0.003 0.000 0.285 28 E C 0.299 176.901 176.600 0.004 0.000 0.925 28 E CA 0.040 56.445 56.400 0.008 0.000 0.779 28 E CB 1.765 31.468 29.700 0.006 0.000 1.233 28 E HN 1.165 nan 8.360 nan 0.000 0.414 29 G N 2.701 111.503 108.800 0.003 0.000 2.341 29 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.292 29 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.292 29 G C 0.911 175.812 174.900 0.003 0.000 1.021 29 G CA 0.855 45.956 45.100 0.002 0.000 0.905 29 G HN 1.597 nan 8.290 nan 0.000 0.508 30 G N -1.833 106.971 108.800 0.006 0.000 2.153 30 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.252 30 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.252 30 G C 0.197 175.101 174.900 0.008 0.000 0.994 30 G CA 1.314 46.419 45.100 0.009 0.000 0.698 30 G HN 1.141 nan 8.290 nan 0.000 0.521 31 K N -0.736 119.666 120.400 0.003 0.000 2.435 31 K HA 0.639 4.957 4.320 -0.003 0.000 0.251 31 K C 0.282 176.883 176.600 0.001 0.000 0.954 31 K CA -1.143 55.142 56.287 -0.003 0.000 0.820 31 K CB 1.967 34.457 32.500 -0.015 0.000 1.292 31 K HN 0.113 nan 8.250 nan 0.000 0.436 32 I N 2.703 123.273 120.570 0.001 0.000 2.556 32 I HA -0.014 4.154 4.170 -0.003 0.000 0.284 32 I C 1.296 177.403 176.117 -0.017 0.000 1.114 32 I CA 0.439 61.740 61.300 0.002 0.000 1.418 32 I CB 0.670 38.674 38.000 0.007 0.000 1.394 32 I HN 0.696 nan 8.210 nan 0.000 0.552 33 K N 4.529 124.919 120.400 -0.017 0.000 2.399 33 K HA 0.158 4.476 4.320 -0.003 0.000 0.196 33 K C 0.212 176.767 176.600 -0.075 0.000 1.103 33 K CA 0.231 56.498 56.287 -0.034 0.000 0.986 33 K CB 0.568 33.060 32.500 -0.012 0.000 0.952 33 K HN 0.635 nan 8.250 nan 0.000 0.541 34 N N -0.549 118.096 118.700 -0.093 0.000 2.823 34 N HA 0.492 5.230 4.740 -0.003 0.000 0.251 34 N C -2.220 173.098 175.510 -0.320 0.000 1.392 34 N CA -0.344 52.545 53.050 -0.268 0.000 0.864 34 N CB 2.300 40.604 38.487 -0.305 0.000 1.481 34 N HN 0.125 nan 8.380 nan 0.000 0.508 35 A N 0.604 123.014 122.820 -0.682 0.000 2.574 35 A HA 0.712 5.030 4.320 -0.003 0.000 0.297 35 A C -1.982 175.142 177.584 -0.766 0.000 1.062 35 A CA -0.674 51.098 52.037 -0.442 0.000 0.686 35 A CB 1.397 20.271 19.000 -0.211 0.000 1.285 35 A HN 0.436 nan 8.150 nan 0.000 0.403 36 W N 1.304 122.494 121.300 -0.184 0.000 2.715 36 W HA 0.486 5.144 4.660 -0.003 0.000 0.331 36 W C -0.039 176.407 176.519 -0.122 0.000 1.031 36 W CA -0.543 56.604 57.345 -0.330 0.000 1.237 36 W CB 2.331 31.453 29.460 -0.564 0.000 1.378 36 W HN 0.726 nan 8.180 nan 0.000 0.454 37 S N 4.651 120.473 115.700 0.203 0.000 2.404 37 S HA 0.581 5.049 4.470 -0.003 0.000 0.309 37 S C -0.393 174.381 174.600 0.291 0.000 1.076 37 S CA -0.330 57.990 58.200 0.200 0.000 1.095 37 S CB -0.055 63.219 63.200 0.123 0.000 0.972 37 S HN 0.437 nan 8.310 nan 0.000 0.484 38 M N 4.353 124.075 119.600 0.203 0.000 2.043 38 M HA 0.305 4.783 4.480 -0.003 0.000 0.322 38 M C -0.517 175.901 176.300 0.197 0.000 0.962 38 M CA -0.316 55.087 55.300 0.171 0.000 0.927 38 M CB 1.785 34.391 32.600 0.009 0.000 1.466 38 M HN 0.424 nan 8.290 nan 0.000 0.412 39 S N 1.291 117.144 115.700 0.255 0.000 2.475 39 S HA 0.396 4.864 4.470 -0.003 0.000 0.281 39 S C 0.832 175.778 174.600 0.576 0.000 1.198 39 S CA -0.671 57.744 58.200 0.358 0.000 1.063 39 S CB 0.810 64.212 63.200 0.336 0.000 0.972 39 S HN 0.769 nan 8.310 nan 0.000 0.486 40 T N 0.030 114.913 114.554 0.549 0.000 3.252 40 T HA 0.414 4.762 4.350 -0.003 0.000 0.286 40 T C -0.280 174.691 174.700 0.453 0.000 1.013 40 T CA -0.327 62.158 62.100 0.640 0.000 0.914 40 T CB -0.432 68.731 68.868 0.491 0.000 1.131 40 T HN 0.348 nan 8.240 nan 0.000 0.529 41 L N 0.973 122.415 121.223 0.364 0.000 2.410 41 L HA 0.857 5.195 4.340 -0.003 0.000 0.270 41 L C -1.776 175.056 176.870 -0.063 0.000 0.983 41 L CA -1.312 53.579 54.840 0.084 0.000 0.822 41 L CB 2.078 44.236 42.059 0.164 0.000 1.285 41 L HN 0.265 nan 8.230 nan 0.000 0.409 42 F N 4.486 124.073 119.950 -0.604 0.000 2.532 42 F HA 0.641 5.166 4.527 -0.003 0.000 0.321 42 F C 0.475 176.047 175.800 -0.380 0.000 1.089 42 F CA -0.316 57.308 58.000 -0.627 0.000 0.926 42 F CB 1.928 40.096 39.000 -1.386 0.000 1.168 42 F HN 0.628 nan 8.300 nan 0.000 0.459 43 R N 2.189 122.070 120.500 -1.033 0.000 2.302 43 R HA 0.335 4.673 4.340 -0.003 0.000 0.187 43 R C 0.437 176.256 176.300 -0.802 0.000 0.904 43 R CA 0.284 55.991 56.100 -0.656 0.000 1.105 43 R CB 0.620 30.714 30.300 -0.343 0.000 1.239 43 R HN 0.963 nan 8.270 nan 0.000 0.620 44 G N 1.498 109.614 108.800 -1.140 0.000 2.207 44 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.216 44 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.216 44 G C 0.381 175.164 174.900 -0.194 0.000 1.053 44 G CA -0.286 44.434 45.100 -0.632 0.000 0.764 44 G HN 0.033 nan 8.290 nan 0.000 0.495 45 L N 0.205 121.328 121.223 -0.167 0.000 2.081 45 L HA -0.039 4.299 4.340 -0.003 0.000 0.212 45 L C 2.612 179.451 176.870 -0.051 0.000 1.080 45 L CA 2.704 57.503 54.840 -0.067 0.000 0.754 45 L CB -0.730 41.301 42.059 -0.048 0.000 0.893 45 L HN 0.614 nan 8.230 nan 0.000 0.433 46 E N -1.342 118.872 120.200 0.022 0.000 2.110 46 E HA -0.217 4.131 4.350 -0.003 0.000 0.193 46 E C 2.224 178.846 176.600 0.036 0.000 0.988 46 E CA 1.286 57.721 56.400 0.058 0.000 0.804 46 E CB -0.161 29.625 29.700 0.144 0.000 0.745 46 E HN 0.477 nan 8.360 nan 0.000 0.458 47 M N -0.069 119.564 119.600 0.055 0.000 2.175 47 M HA -0.100 4.378 4.480 -0.003 0.000 0.264 47 M C 2.174 178.466 176.300 -0.013 0.000 1.063 47 M CA 1.218 56.549 55.300 0.052 0.000 1.119 47 M CB -0.173 32.495 32.600 0.112 0.000 1.377 47 M HN 0.086 nan 8.290 nan 0.000 0.415 48 I N 0.101 120.642 120.570 -0.049 0.000 2.286 48 I HA -0.253 3.915 4.170 -0.003 0.000 0.248 48 I C 2.035 178.003 176.117 -0.248 0.000 1.115 48 I CA 0.705 61.940 61.300 -0.107 0.000 1.392 48 I CB -0.222 37.741 38.000 -0.063 0.000 1.065 48 I HN 0.225 nan 8.210 nan 0.000 0.418 49 L N 0.444 121.502 121.223 -0.276 0.000 2.275 49 L HA -0.044 4.294 4.340 -0.003 0.000 0.215 49 L C 1.284 178.031 176.870 -0.204 0.000 1.119 49 L CA 1.174 55.793 54.840 -0.367 0.000 0.790 49 L CB -1.117 40.737 42.059 -0.342 0.000 0.919 49 L HN 0.060 nan 8.230 nan 0.000 0.443 50 K N 0.508 120.844 120.400 -0.106 0.000 2.491 50 K HA 0.068 4.386 4.320 -0.003 0.000 0.279 50 K C 1.236 177.800 176.600 -0.061 0.000 1.026 50 K CA 0.987 57.245 56.287 -0.047 0.000 1.070 50 K CB -0.209 32.279 32.500 -0.020 0.000 0.887 50 K HN 0.414 nan 8.250 nan 0.000 0.481 51 G N 3.556 112.333 108.800 -0.038 0.000 2.179 51 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.260 51 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.260 51 G C 0.365 175.236 174.900 -0.049 0.000 0.977 51 G CA 0.442 45.520 45.100 -0.037 0.000 0.641 51 G HN 0.615 nan 8.290 nan 0.000 0.533 52 R N 0.299 120.750 120.500 -0.081 0.000 2.580 52 R HA 0.424 4.762 4.340 -0.003 0.000 0.267 52 R C -0.134 176.147 176.300 -0.031 0.000 1.125 52 R CA -0.418 55.630 56.100 -0.087 0.000 1.188 52 R CB 0.329 30.503 30.300 -0.211 0.000 1.155 52 R HN 0.201 nan 8.270 nan 0.000 0.586 53 D N 0.989 121.396 120.400 0.012 0.000 2.383 53 D HA 0.050 4.688 4.640 -0.003 0.000 0.252 53 D C -1.730 174.643 176.300 0.121 0.000 1.166 53 D CA -2.078 51.968 54.000 0.078 0.000 0.879 53 D CB 1.329 42.204 40.800 0.125 0.000 1.164 53 D HN 0.116 nan 8.370 nan 0.000 0.462 54 P HA -0.068 nan 4.420 nan 0.000 0.219 54 P C 1.053 178.500 177.300 0.244 0.000 1.146 54 P CA 0.984 64.224 63.100 0.233 0.000 0.808 54 P CB 0.242 32.136 31.700 0.324 0.000 0.779 55 R N -0.582 120.105 120.500 0.310 0.000 2.148 55 R HA -0.073 4.265 4.340 -0.003 0.000 0.227 55 R C 1.307 177.753 176.300 0.242 0.000 1.103 55 R CA 1.076 57.345 56.100 0.283 0.000 0.983 55 R CB -0.559 29.953 30.300 0.353 0.000 0.874 55 R HN 0.221 nan 8.270 nan 0.000 0.451 56 D N 0.524 121.066 120.400 0.237 0.000 2.317 56 D HA -0.022 4.616 4.640 -0.003 0.000 0.211 56 D C 1.641 178.101 176.300 0.268 0.000 0.966 56 D CA 0.771 54.957 54.000 0.310 0.000 0.876 56 D CB 0.016 40.995 40.800 0.299 0.000 0.927 56 D HN 0.206 nan 8.370 nan 0.000 0.519 57 A N 1.541 124.408 122.820 0.079 0.000 1.883 57 A HA -0.276 4.042 4.320 -0.003 0.000 0.217 57 A C 2.178 179.722 177.584 -0.067 0.000 1.186 57 A CA 1.974 53.947 52.037 -0.107 0.000 0.624 57 A CB -0.790 18.024 19.000 -0.310 0.000 0.822 57 A HN 0.392 nan 8.150 nan 0.000 0.444 58 Q N -1.350 118.391 119.800 -0.098 0.000 2.181 58 Q HA -0.251 4.087 4.340 -0.003 0.000 0.205 58 Q C 1.768 177.643 176.000 -0.208 0.000 0.980 58 Q CA 1.789 57.486 55.803 -0.177 0.000 0.862 58 Q CB -0.658 27.900 28.738 -0.298 0.000 0.905 58 Q HN 0.761 nan 8.270 nan 0.000 0.429 59 H N -0.497 118.598 119.070 0.041 0.000 2.395 59 H HA -0.015 4.540 4.556 -0.003 0.000 0.299 59 H C 1.682 176.933 175.328 -0.129 0.000 1.070 59 H CA 1.244 57.265 56.048 -0.045 0.000 1.356 59 H CB -0.272 29.459 29.762 -0.051 0.000 1.401 59 H HN 0.319 nan 8.280 nan 0.000 0.524 60 F N 1.191 121.123 119.950 -0.030 0.000 2.113 60 F HA -0.181 4.345 4.527 -0.003 0.000 0.297 60 F C 2.924 178.635 175.800 -0.148 0.000 1.103 60 F CA 1.750 59.690 58.000 -0.100 0.000 1.248 60 F CB -0.504 38.412 39.000 -0.140 0.000 0.999 60 F HN 0.190 nan 8.300 nan 0.000 0.475 61 T N -2.237 112.328 114.554 0.019 0.000 2.915 61 T HA -0.223 4.125 4.350 -0.003 0.000 0.269 61 T C 1.805 176.486 174.700 -0.032 0.000 1.071 61 T CA 1.212 63.279 62.100 -0.056 0.000 1.132 61 T CB -0.569 68.299 68.868 -0.000 0.000 0.878 61 T HN 0.354 nan 8.240 nan 0.000 0.479 62 Q N 0.545 120.334 119.800 -0.019 0.000 2.181 62 Q HA -0.097 4.242 4.340 -0.003 0.000 0.205 62 Q C 1.923 177.854 176.000 -0.116 0.000 0.980 62 Q CA 1.095 56.884 55.803 -0.024 0.000 0.862 62 Q CB -0.044 28.629 28.738 -0.109 0.000 0.905 62 Q HN 0.306 nan 8.270 nan 0.000 0.429 63 R N -0.260 120.127 120.500 -0.188 0.000 2.323 63 R HA 0.100 4.438 4.340 -0.003 0.000 0.198 63 R C 1.624 177.907 176.300 -0.027 0.000 0.988 63 R CA 0.682 56.716 56.100 -0.110 0.000 1.041 63 R CB -0.628 29.599 30.300 -0.121 0.000 0.926 63 R HN 0.334 nan 8.270 nan 0.000 0.476 64 A N -0.591 122.158 122.820 -0.118 0.000 1.986 64 A HA -0.143 4.175 4.320 -0.003 0.000 0.220 64 A C 0.885 178.471 177.584 0.003 0.000 1.171 64 A CA 1.423 53.354 52.037 -0.176 0.000 0.640 64 A CB -0.151 18.441 19.000 -0.680 0.000 0.811 64 A HN 0.415 nan 8.150 nan 0.000 0.451 65 C N -3.977 115.401 119.300 0.131 0.000 3.254 65 C HA 0.543 5.001 4.460 -0.003 0.000 0.405 65 C C 1.088 176.272 174.990 0.324 0.000 1.027 65 C CA -0.242 58.910 59.018 0.224 0.000 1.192 65 C CB 0.882 28.773 27.740 0.252 0.000 1.567 65 C HN 0.598 nan 8.230 nan 0.000 0.582 66 G N 2.521 111.455 108.800 0.223 0.000 3.126 66 G HA2 0.256 4.214 3.960 -0.003 0.000 0.224 66 G HA3 0.256 4.214 3.960 -0.003 0.000 0.224 66 G C 0.913 175.851 174.900 0.064 0.000 1.142 66 G CA 0.967 46.112 45.100 0.074 0.000 0.759 66 G HN 0.722 nan 8.290 nan 0.000 0.550 67 V N 1.234 121.226 119.914 0.129 0.000 2.300 67 V HA -0.080 4.038 4.120 -0.003 0.000 0.241 67 V C 2.260 178.461 176.094 0.178 0.000 1.034 67 V CA 1.477 63.865 62.300 0.146 0.000 1.021 67 V CB -0.506 31.403 31.823 0.144 0.000 0.662 67 V HN 0.585 nan 8.190 nan 0.000 0.458 68 C N 1.310 120.722 119.300 0.188 0.000 3.057 68 C HA 0.425 4.883 4.460 -0.003 0.000 0.563 68 C C 1.092 176.222 174.990 0.234 0.000 1.129 68 C CA -1.005 58.124 59.018 0.186 0.000 1.284 68 C CB -2.375 25.449 27.740 0.140 0.000 1.532 68 C HN 0.443 nan 8.230 nan 0.000 0.631 69 T N -0.018 114.685 114.554 0.248 0.000 2.795 69 T HA 0.236 4.584 4.350 -0.003 0.000 0.314 69 T C 0.491 175.416 174.700 0.375 0.000 1.069 69 T CA 1.566 63.867 62.100 0.333 0.000 1.071 69 T CB 0.205 69.220 68.868 0.246 0.000 0.988 69 T HN 1.390 nan 8.240 nan 0.000 0.543 70 Y N 1.354 121.794 120.300 0.232 0.000 2.736 70 Y HA -0.396 4.153 4.550 -0.003 0.000 0.480 70 Y C 1.723 177.679 175.900 0.094 0.000 1.192 70 Y CA 3.657 61.862 58.100 0.176 0.000 2.762 70 Y CB -2.146 36.428 38.460 0.191 0.000 1.005 70 Y HN 0.560 nan 8.280 nan 0.000 0.560 71 V N 0.054 119.864 119.914 -0.174 0.000 2.370 71 V HA -0.331 3.787 4.120 -0.003 0.000 0.252 71 V C 2.217 178.038 176.094 -0.455 0.000 1.068 71 V CA 2.792 64.850 62.300 -0.403 0.000 1.061 71 V CB -0.997 30.686 31.823 -0.233 0.000 0.656 71 V HN 0.740 nan 8.190 nan 0.000 0.455 72 H N 0.740 119.724 119.070 -0.144 0.000 2.395 72 H HA 0.143 4.697 4.556 -0.003 0.000 0.299 72 H C 2.562 177.782 175.328 -0.181 0.000 1.070 72 H CA 1.707 57.686 56.048 -0.114 0.000 1.356 72 H CB -0.332 29.498 29.762 0.113 0.000 1.401 72 H HN 0.620 nan 8.280 nan 0.000 0.524 73 A N 1.707 124.485 122.820 -0.069 0.000 1.883 73 A HA -0.131 4.187 4.320 -0.003 0.000 0.217 73 A C 2.612 180.034 177.584 -0.271 0.000 1.186 73 A CA 1.007 52.963 52.037 -0.134 0.000 0.624 73 A CB -0.947 18.020 19.000 -0.054 0.000 0.822 73 A HN 0.318 nan 8.150 nan 0.000 0.444 74 L N -0.739 120.201 121.223 -0.472 0.000 2.012 74 L HA -0.247 4.092 4.340 -0.003 0.000 0.210 74 L C 2.961 179.578 176.870 -0.422 0.000 1.073 74 L CA 1.809 56.349 54.840 -0.500 0.000 0.748 74 L CB -0.607 41.015 42.059 -0.730 0.000 0.891 74 L HN 0.463 nan 8.230 nan 0.000 0.431 75 A N -1.285 121.222 122.820 -0.521 0.000 1.933 75 A HA -0.198 4.120 4.320 -0.003 0.000 0.218 75 A C 2.400 179.704 177.584 -0.466 0.000 1.175 75 A CA 2.009 53.663 52.037 -0.639 0.000 0.628 75 A CB -0.588 17.740 19.000 -1.121 0.000 0.814 75 A HN 0.499 nan 8.150 nan 0.000 0.444 76 S N -0.539 115.007 115.700 -0.256 0.000 2.345 76 S HA -0.149 4.319 4.470 -0.003 0.000 0.220 76 S C 2.108 176.693 174.600 -0.026 0.000 1.031 76 S CA 1.736 60.017 58.200 0.135 0.000 0.996 76 S CB -0.724 62.608 63.200 0.221 0.000 0.882 76 S HN 0.883 nan 8.310 nan 0.000 0.445 77 V N 0.927 120.758 119.914 -0.139 0.000 2.490 77 V HA -0.091 4.027 4.120 -0.003 0.000 0.250 77 V C 2.037 177.992 176.094 -0.232 0.000 1.061 77 V CA 1.462 63.652 62.300 -0.182 0.000 1.064 77 V CB -0.820 30.880 31.823 -0.206 0.000 0.670 77 V HN 0.290 nan 8.190 nan 0.000 0.461 78 R N 0.928 121.271 120.500 -0.262 0.000 2.081 78 R HA 0.007 4.345 4.340 -0.003 0.000 0.235 78 R C 2.578 178.692 176.300 -0.311 0.000 1.131 78 R CA 1.573 57.491 56.100 -0.302 0.000 0.960 78 R CB -0.674 29.428 30.300 -0.330 0.000 0.856 78 R HN 0.636 nan 8.270 nan 0.000 0.436 79 A N 0.598 123.250 122.820 -0.281 0.000 1.873 79 A HA -0.093 4.225 4.320 -0.003 0.000 0.215 79 A C 2.328 179.795 177.584 -0.195 0.000 1.186 79 A CA 1.314 53.183 52.037 -0.280 0.000 0.616 79 A CB -0.453 18.377 19.000 -0.283 0.000 0.823 79 A HN 0.111 nan 8.150 nan 0.000 0.442 80 V N 0.591 120.422 119.914 -0.140 0.000 2.427 80 V HA -0.211 3.907 4.120 -0.003 0.000 0.248 80 V C 2.121 178.047 176.094 -0.280 0.000 1.051 80 V CA 2.071 64.284 62.300 -0.145 0.000 1.048 80 V CB -0.942 30.821 31.823 -0.099 0.000 0.666 80 V HN 0.439 nan 8.190 nan 0.000 0.456 81 D N 0.536 120.746 120.400 -0.318 0.000 2.116 81 D HA -0.220 4.418 4.640 -0.003 0.000 0.193 81 D C 2.075 178.251 176.300 -0.207 0.000 0.998 81 D CA 2.001 55.800 54.000 -0.334 0.000 0.836 81 D CB -0.408 40.214 40.800 -0.297 0.000 0.951 81 D HN 0.529 nan 8.370 nan 0.000 0.449 82 N N -0.285 118.291 118.700 -0.205 0.000 2.188 82 N HA -0.137 4.601 4.740 -0.003 0.000 0.184 82 N C 1.932 177.436 175.510 -0.011 0.000 1.018 82 N CA 1.579 54.559 53.050 -0.117 0.000 0.858 82 N CB -0.118 38.237 38.487 -0.221 0.000 0.989 82 N HN 0.341 nan 8.380 nan 0.000 0.426 83 C N -0.453 118.818 119.300 -0.049 0.000 2.456 83 C HA 0.159 4.618 4.460 -0.003 0.000 0.279 83 C C 2.125 177.137 174.990 0.037 0.000 1.427 83 C CA 0.509 59.532 59.018 0.008 0.000 1.778 83 C CB -1.471 26.280 27.740 0.019 0.000 1.842 83 C HN 0.352 nan 8.230 nan 0.000 0.531 84 V N -1.375 118.530 119.914 -0.015 0.000 3.578 84 V HA 0.575 4.693 4.120 -0.003 0.000 0.290 84 V C 1.561 177.677 176.094 0.036 0.000 1.376 84 V CA 0.872 63.187 62.300 0.025 0.000 1.083 84 V CB -1.031 30.768 31.823 -0.040 0.000 0.911 84 V HN 1.160 nan 8.190 nan 0.000 0.433 85 G N 0.356 109.188 108.800 0.054 0.000 2.179 85 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.257 85 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.257 85 G C 0.127 175.060 174.900 0.055 0.000 1.010 85 G CA 0.458 45.608 45.100 0.084 0.000 0.736 85 G HN 1.213 nan 8.290 nan 0.000 0.513 86 V N -0.008 119.928 119.914 0.038 0.000 2.649 86 V HA 0.570 4.689 4.120 -0.003 0.000 0.292 86 V C 0.487 176.616 176.094 0.059 0.000 1.055 86 V CA -0.420 61.881 62.300 0.001 0.000 1.023 86 V CB 1.056 32.818 31.823 -0.102 0.000 0.992 86 V HN 0.249 nan 8.190 nan 0.000 0.480 87 K N 8.022 128.434 120.400 0.020 0.000 2.347 87 K HA 0.413 4.731 4.320 -0.003 0.000 0.262 87 K C -0.057 176.538 176.600 -0.008 0.000 1.052 87 K CA -0.313 56.002 56.287 0.048 0.000 0.946 87 K CB 1.207 33.708 32.500 0.001 0.000 1.220 87 K HN 0.784 nan 8.250 nan 0.000 0.450 88 I N 0.172 120.726 120.570 -0.026 0.000 2.882 88 I HA 0.259 4.427 4.170 -0.003 0.000 0.286 88 I C -2.238 173.858 176.117 -0.034 0.000 1.139 88 I CA -1.992 59.269 61.300 -0.064 0.000 1.379 88 I CB 0.175 38.120 38.000 -0.092 0.000 1.410 88 I HN 0.268 nan 8.210 nan 0.000 0.594 89 P HA 0.071 nan 4.420 nan 0.000 0.272 89 P C 0.340 177.630 177.300 -0.017 0.000 1.230 89 P CA -0.227 62.870 63.100 -0.005 0.000 0.788 89 P CB 0.652 32.365 31.700 0.022 0.000 0.949 90 E N 1.466 121.659 120.200 -0.012 0.000 2.085 90 E HA -0.301 4.048 4.350 -0.003 0.000 0.194 90 E C 1.143 177.717 176.600 -0.043 0.000 0.994 90 E CA 1.417 57.802 56.400 -0.026 0.000 0.801 90 E CB -0.221 29.472 29.700 -0.013 0.000 0.743 90 E HN 0.281 nan 8.360 nan 0.000 0.453 91 N N 0.488 119.172 118.700 -0.027 0.000 2.205 91 N HA -0.164 4.574 4.740 -0.003 0.000 0.186 91 N C 1.537 177.005 175.510 -0.070 0.000 1.015 91 N CA 1.337 54.361 53.050 -0.043 0.000 0.862 91 N CB -0.440 38.043 38.487 -0.006 0.000 0.986 91 N HN 0.313 nan 8.380 nan 0.000 0.429 92 A N -0.071 122.718 122.820 -0.051 0.000 1.897 92 A HA -0.074 4.244 4.320 -0.003 0.000 0.215 92 A C 2.402 179.935 177.584 -0.085 0.000 1.181 92 A CA 1.757 53.760 52.037 -0.056 0.000 0.620 92 A CB -1.031 17.941 19.000 -0.047 0.000 0.821 92 A HN 0.250 nan 8.150 nan 0.000 0.443 93 T N 0.527 115.022 114.554 -0.098 0.000 2.684 93 T HA -0.118 4.231 4.350 -0.003 0.000 0.267 93 T C 1.819 176.402 174.700 -0.194 0.000 1.036 93 T CA 1.614 63.634 62.100 -0.134 0.000 1.148 93 T CB -0.430 68.367 68.868 -0.118 0.000 0.863 93 T HN 0.364 nan 8.240 nan 0.000 0.436 94 L N 0.261 121.369 121.223 -0.192 0.000 2.012 94 L HA -0.095 4.243 4.340 -0.003 0.000 0.210 94 L C 2.657 179.337 176.870 -0.317 0.000 1.073 94 L CA 1.424 56.115 54.840 -0.249 0.000 0.748 94 L CB -0.464 41.495 42.059 -0.167 0.000 0.891 94 L HN 0.309 nan 8.230 nan 0.000 0.431 95 M N -0.632 118.790 119.600 -0.297 0.000 2.175 95 M HA -0.195 4.283 4.480 -0.003 0.000 0.264 95 M C 2.475 178.659 176.300 -0.195 0.000 1.063 95 M CA 1.633 56.682 55.300 -0.419 0.000 1.119 95 M CB -0.022 32.434 32.600 -0.240 0.000 1.377 95 M HN 0.083 nan 8.290 nan 0.000 0.415 96 R N -0.104 120.387 120.500 -0.015 0.000 2.092 96 R HA -0.102 4.236 4.340 -0.003 0.000 0.231 96 R C 1.729 178.069 176.300 0.065 0.000 1.119 96 R CA 1.528 57.713 56.100 0.142 0.000 0.970 96 R CB -0.421 29.915 30.300 0.061 0.000 0.864 96 R HN 0.448 nan 8.270 nan 0.000 0.440 97 N N 0.697 119.310 118.700 -0.144 0.000 2.188 97 N HA -0.093 4.645 4.740 -0.003 0.000 0.184 97 N C 1.768 177.213 175.510 -0.109 0.000 1.018 97 N CA 0.976 53.885 53.050 -0.233 0.000 0.858 97 N CB -0.134 37.868 38.487 -0.807 0.000 0.989 97 N HN 0.159 nan 8.380 nan 0.000 0.426 98 L N 0.290 121.413 121.223 -0.167 0.000 2.093 98 L HA -0.095 4.243 4.340 -0.003 0.000 0.208 98 L C 1.963 178.840 176.870 0.011 0.000 1.085 98 L CA 1.018 55.807 54.840 -0.085 0.000 0.755 98 L CB -0.488 41.250 42.059 -0.535 0.000 0.904 98 L HN 0.156 nan 8.230 nan 0.000 0.435 99 T N -0.733 113.770 114.554 -0.084 0.000 2.821 99 T HA -0.207 4.141 4.350 -0.003 0.000 0.267 99 T C 1.778 176.521 174.700 0.070 0.000 1.046 99 T CA 1.293 63.324 62.100 -0.115 0.000 1.139 99 T CB -0.111 68.451 68.868 -0.509 0.000 0.871 99 T HN 0.142 nan 8.240 nan 0.000 0.454 100 M N 1.823 121.591 119.600 0.280 0.000 2.175 100 M HA 0.119 4.597 4.480 -0.003 0.000 0.264 100 M C 2.255 178.782 176.300 0.377 0.000 1.063 100 M CA 1.469 57.026 55.300 0.429 0.000 1.119 100 M CB -1.116 31.679 32.600 0.325 0.000 1.377 100 M HN 0.213 nan 8.290 nan 0.000 0.415 101 G N -0.528 108.501 108.800 0.382 0.000 2.491 101 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.218 101 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.218 101 G C 1.585 176.680 174.900 0.326 0.000 1.180 101 G CA 1.317 46.596 45.100 0.299 0.000 0.774 101 G HN 0.684 nan 8.290 nan 0.000 0.562 102 A N 0.223 123.244 122.820 0.336 0.000 1.940 102 A HA -0.135 4.183 4.320 -0.003 0.000 0.219 102 A C 2.327 180.090 177.584 0.298 0.000 1.176 102 A CA 2.382 54.608 52.037 0.315 0.000 0.631 102 A CB -0.485 18.708 19.000 0.321 0.000 0.814 102 A HN 0.466 nan 8.150 nan 0.000 0.446 103 Q N -1.416 118.573 119.800 0.314 0.000 2.079 103 Q HA -0.180 4.158 4.340 -0.003 0.000 0.200 103 Q C 1.727 177.943 176.000 0.361 0.000 0.974 103 Q CA 1.895 57.898 55.803 0.332 0.000 0.840 103 Q CB -0.572 28.391 28.738 0.374 0.000 0.898 103 Q HN 0.642 nan 8.270 nan 0.000 0.430 104 Y N -0.039 120.360 120.300 0.165 0.000 2.165 104 Y HA -0.206 4.342 4.550 -0.003 0.000 0.286 104 Y C 2.154 178.080 175.900 0.043 0.000 1.155 104 Y CA 1.545 59.660 58.100 0.025 0.000 1.164 104 Y CB -0.435 38.142 38.460 0.194 0.000 0.978 104 Y HN 0.209 nan 8.280 nan 0.000 0.513 105 M N -1.796 118.016 119.600 0.352 0.000 2.099 105 M HA -0.219 4.259 4.480 -0.003 0.000 0.262 105 M C 2.348 178.799 176.300 0.253 0.000 1.067 105 M CA 1.748 57.231 55.300 0.305 0.000 1.124 105 M CB -0.676 32.099 32.600 0.292 0.000 1.353 105 M HN 0.301 nan 8.290 nan 0.000 0.410 106 H N 0.158 119.320 119.070 0.153 0.000 2.293 106 H HA -0.199 4.355 4.556 -0.003 0.000 0.300 106 H C 1.670 177.066 175.328 0.114 0.000 1.082 106 H CA 1.991 58.108 56.048 0.116 0.000 1.308 106 H CB -0.105 29.716 29.762 0.099 0.000 1.375 106 H HN 0.301 nan 8.280 nan 0.000 0.495 107 D N -0.222 120.251 120.400 0.121 0.000 2.097 107 D HA -0.138 4.500 4.640 -0.003 0.000 0.195 107 D C 2.092 178.445 176.300 0.088 0.000 0.989 107 D CA 1.269 55.302 54.000 0.054 0.000 0.827 107 D CB -0.312 40.497 40.800 0.016 0.000 0.966 107 D HN 0.614 nan 8.370 nan 0.000 0.456 108 H N -0.400 118.738 119.070 0.113 0.000 2.428 108 H HA 0.046 4.600 4.556 -0.003 0.000 0.296 108 H C 2.369 177.704 175.328 0.012 0.000 1.062 108 H CA 0.107 56.234 56.048 0.131 0.000 1.350 108 H CB 0.342 30.230 29.762 0.211 0.000 1.403 108 H HN 0.095 nan 8.280 nan 0.000 0.533 109 L N 0.113 121.376 121.223 0.068 0.000 1.994 109 L HA -0.197 4.141 4.340 -0.003 0.000 0.208 109 L C 2.368 179.188 176.870 -0.083 0.000 1.071 109 L CA 0.951 55.718 54.840 -0.122 0.000 0.745 109 L CB -0.256 41.822 42.059 0.032 0.000 0.892 109 L HN 0.182 nan 8.230 nan 0.000 0.431 110 V N -0.870 119.009 119.914 -0.058 0.000 2.343 110 V HA -0.346 3.772 4.120 -0.003 0.000 0.247 110 V C 2.470 178.583 176.094 0.032 0.000 1.051 110 V CA 1.928 64.233 62.300 0.007 0.000 1.036 110 V CB -0.881 30.912 31.823 -0.049 0.000 0.654 110 V HN 0.548 nan 8.190 nan 0.000 0.451 111 H N -0.721 118.361 119.070 0.020 0.000 2.290 111 H HA -0.245 4.309 4.556 -0.003 0.000 0.298 111 H C 2.321 177.677 175.328 0.048 0.000 1.087 111 H CA 2.596 58.679 56.048 0.058 0.000 1.291 111 H CB -0.227 29.605 29.762 0.116 0.000 1.369 111 H HN 0.409 nan 8.280 nan 0.000 0.492 112 F N 0.781 120.653 119.950 -0.129 0.000 2.046 112 F HA -0.262 4.263 4.527 -0.003 0.000 0.297 112 F C 2.201 177.805 175.800 -0.326 0.000 1.123 112 F CA 1.866 59.716 58.000 -0.249 0.000 1.199 112 F CB -1.025 37.694 39.000 -0.470 0.000 0.972 112 F HN 0.123 nan 8.300 nan 0.000 0.474 113 Y N -0.767 119.307 120.300 -0.377 0.000 2.163 113 Y HA -0.194 4.354 4.550 -0.003 0.000 0.288 113 Y C 2.512 178.182 175.900 -0.383 0.000 1.136 113 Y CA 2.113 59.901 58.100 -0.519 0.000 1.147 113 Y CB -0.609 37.457 38.460 -0.658 0.000 0.987 113 Y HN 0.196 nan 8.280 nan 0.000 0.509 114 H N -2.538 116.523 119.070 -0.016 0.000 2.582 114 H HA 0.064 4.618 4.556 -0.003 0.000 0.269 114 H C 1.119 176.426 175.328 -0.035 0.000 0.962 114 H CA 0.198 56.220 56.048 -0.044 0.000 1.230 114 H CB 0.412 30.064 29.762 -0.183 0.000 1.445 114 H HN 0.151 nan 8.280 nan 0.000 0.528 115 L N -1.186 119.982 121.223 -0.092 0.000 2.467 115 L HA 0.071 4.409 4.340 -0.003 0.000 0.213 115 L C 1.923 178.533 176.870 -0.433 0.000 1.053 115 L CA 1.432 56.120 54.840 -0.253 0.000 0.847 115 L CB -0.486 41.414 42.059 -0.265 0.000 1.075 115 L HN 0.375 nan 8.230 nan 0.000 0.479 116 H N -1.364 117.368 119.070 -0.565 0.000 2.506 116 H HA 0.162 4.716 4.556 -0.003 0.000 0.289 116 H C 1.986 177.216 175.328 -0.164 0.000 1.009 116 H CA 0.671 56.470 56.048 -0.415 0.000 1.303 116 H CB 0.933 30.494 29.762 -0.336 0.000 1.453 116 H HN 0.206 nan 8.280 nan 0.000 0.526 117 A N 1.092 123.761 122.820 -0.251 0.000 1.978 117 A HA -0.148 4.170 4.320 -0.003 0.000 0.220 117 A C 1.934 179.529 177.584 0.019 0.000 1.170 117 A CA 0.988 52.881 52.037 -0.240 0.000 0.636 117 A CB -0.502 18.286 19.000 -0.354 0.000 0.810 117 A HN 0.305 nan 8.150 nan 0.000 0.448 118 L N 0.135 121.394 121.223 0.061 0.000 2.549 118 L HA -0.066 4.272 4.340 -0.003 0.000 0.229 118 L C 0.935 177.923 176.870 0.196 0.000 1.158 118 L CA 1.336 56.285 54.840 0.182 0.000 0.842 118 L CB -0.765 41.439 42.059 0.241 0.000 0.952 118 L HN 0.313 nan 8.230 nan 0.000 0.452 119 D N -2.391 117.967 120.400 -0.070 0.000 2.323 119 D HA -0.111 4.527 4.640 -0.003 0.000 0.209 119 D C 1.561 177.333 176.300 -0.881 0.000 0.973 119 D CA 0.759 54.499 54.000 -0.433 0.000 0.874 119 D CB 0.035 40.394 40.800 -0.733 0.000 0.930 119 D HN 0.399 nan 8.370 nan 0.000 0.521 120 W N 0.030 121.099 121.300 -0.386 0.000 2.865 120 W HA 0.258 4.916 4.660 -0.004 0.000 0.300 120 W C 0.119 176.591 176.519 -0.079 0.000 1.096 120 W CA -0.161 56.898 57.345 -0.477 0.000 1.524 120 W CB 0.459 29.600 29.460 -0.532 0.000 0.991 120 W HN -0.365 nan 8.180 nan 0.000 0.571 121 V N 2.434 122.484 119.914 0.227 0.000 2.459 121 V HA 0.261 4.380 4.120 -0.003 0.000 0.295 121 V C -0.383 175.629 176.094 -0.137 0.000 1.029 121 V CA -0.835 61.520 62.300 0.091 0.000 0.874 121 V CB 1.488 33.295 31.823 -0.026 0.000 0.985 121 V HN -0.092 nan 8.190 nan 0.000 0.438 122 N N 3.823 122.343 118.700 -0.300 0.000 2.645 122 N HA 0.189 4.927 4.740 -0.003 0.000 0.233 122 N C 0.808 175.816 175.510 -0.837 0.000 1.058 122 N CA -0.035 52.494 53.050 -0.868 0.000 0.942 122 N CB 1.371 39.599 38.487 -0.431 0.000 1.210 122 N HN 0.405 nan 8.380 nan 0.000 0.512 123 V N 2.903 122.115 119.914 -1.170 0.000 2.282 123 V HA -0.311 3.807 4.120 -0.003 0.000 0.249 123 V C 2.314 178.108 176.094 -0.499 0.000 1.057 123 V CA 2.432 64.291 62.300 -0.735 0.000 1.032 123 V CB -0.894 30.396 31.823 -0.888 0.000 0.645 123 V HN 0.721 nan 8.190 nan 0.000 0.447 124 A N 0.048 122.614 122.820 -0.423 0.000 1.972 124 A HA -0.276 4.042 4.320 -0.003 0.000 0.219 124 A C 2.015 179.493 177.584 -0.175 0.000 1.169 124 A CA 2.185 54.100 52.037 -0.202 0.000 0.635 124 A CB -0.852 18.120 19.000 -0.047 0.000 0.810 124 A HN 0.616 nan 8.150 nan 0.000 0.446 125 N N 0.138 118.711 118.700 -0.212 0.000 2.453 125 N HA 0.007 4.745 4.740 -0.003 0.000 0.183 125 N C 1.457 176.882 175.510 -0.142 0.000 1.041 125 N CA 1.090 54.050 53.050 -0.150 0.000 0.900 125 N CB -0.314 38.088 38.487 -0.142 0.000 0.961 125 N HN 0.364 nan 8.380 nan 0.000 0.443 126 A N -0.056 122.659 122.820 -0.175 0.000 2.178 126 A HA -0.031 4.287 4.320 -0.003 0.000 0.218 126 A C 1.977 179.497 177.584 -0.108 0.000 1.157 126 A CA 0.611 52.562 52.037 -0.143 0.000 0.689 126 A CB -0.548 18.355 19.000 -0.163 0.000 0.787 126 A HN 0.379 nan 8.150 nan 0.000 0.465 127 L N -0.415 120.746 121.223 -0.103 0.000 2.217 127 L HA -0.098 4.240 4.340 -0.003 0.000 0.211 127 L C 1.222 178.057 176.870 -0.058 0.000 1.107 127 L CA 0.727 55.522 54.840 -0.074 0.000 0.783 127 L CB -0.380 41.638 42.059 -0.068 0.000 0.919 127 L HN 0.386 nan 8.230 nan 0.000 0.442 128 N N 0.541 119.204 118.700 -0.061 0.000 2.314 128 N HA 0.128 4.866 4.740 -0.003 0.000 0.200 128 N C 0.396 175.878 175.510 -0.047 0.000 1.135 128 N CA 0.123 53.144 53.050 -0.047 0.000 0.835 128 N CB 0.324 38.785 38.487 -0.043 0.000 0.989 128 N HN 0.126 nan 8.380 nan 0.000 0.478 129 A N 0.965 123.753 122.820 -0.054 0.000 2.354 129 A HA 0.144 4.462 4.320 -0.003 0.000 0.269 129 A C 0.053 177.614 177.584 -0.037 0.000 1.109 129 A CA -0.462 51.544 52.037 -0.051 0.000 0.800 129 A CB 0.531 19.493 19.000 -0.062 0.000 1.045 129 A HN 0.077 nan 8.150 nan 0.000 0.489 130 D N 2.842 123.224 120.400 -0.031 0.000 2.339 130 D HA 0.281 4.920 4.640 -0.003 0.000 0.241 130 D C -1.922 174.365 176.300 -0.022 0.000 1.183 130 D CA -1.945 52.042 54.000 -0.022 0.000 0.859 130 D CB 1.226 42.016 40.800 -0.016 0.000 1.067 130 D HN 0.105 nan 8.370 nan 0.000 0.484 131 P HA -0.012 nan 4.420 nan 0.000 0.221 131 P C 0.997 178.289 177.300 -0.013 0.000 1.150 131 P CA 0.946 64.034 63.100 -0.020 0.000 0.800 131 P CB 0.220 31.910 31.700 -0.018 0.000 0.787 132 A N -0.057 122.757 122.820 -0.009 0.000 1.930 132 A HA -0.195 4.124 4.320 -0.003 0.000 0.217 132 A C 2.283 179.865 177.584 -0.003 0.000 1.175 132 A CA 1.701 53.735 52.037 -0.005 0.000 0.627 132 A CB -1.035 17.962 19.000 -0.004 0.000 0.815 132 A HN 0.095 nan 8.150 nan 0.000 0.443 133 K N -0.345 120.052 120.400 -0.006 0.000 2.001 133 K HA -0.030 4.288 4.320 -0.003 0.000 0.208 133 K C 2.243 178.840 176.600 -0.004 0.000 1.048 133 K CA 1.174 57.459 56.287 -0.004 0.000 0.932 133 K CB -0.381 32.115 32.500 -0.006 0.000 0.715 133 K HN 0.335 nan 8.250 nan 0.000 0.437 134 A N 1.108 123.920 122.820 -0.013 0.000 1.884 134 A HA -0.254 4.064 4.320 -0.003 0.000 0.219 134 A C 2.354 179.934 177.584 -0.007 0.000 1.197 134 A CA 2.448 54.474 52.037 -0.019 0.000 0.637 134 A CB -1.183 17.795 19.000 -0.036 0.000 0.827 134 A HN 0.513 nan 8.150 nan 0.000 0.450 135 A N -0.922 121.896 122.820 -0.003 0.000 1.902 135 A HA -0.160 4.158 4.320 -0.003 0.000 0.217 135 A C 2.267 179.859 177.584 0.014 0.000 1.181 135 A CA 1.561 53.603 52.037 0.008 0.000 0.623 135 A CB -0.498 18.506 19.000 0.007 0.000 0.818 135 A HN 0.540 nan 8.150 nan 0.000 0.443 136 R N -1.259 119.247 120.500 0.010 0.000 2.091 136 R HA -0.143 4.196 4.340 -0.003 0.000 0.238 136 R C 2.120 178.430 176.300 0.017 0.000 1.136 136 R CA 1.569 57.676 56.100 0.011 0.000 0.959 136 R CB -0.506 29.799 30.300 0.008 0.000 0.856 136 R HN 0.512 nan 8.270 nan 0.000 0.437 137 L N 0.574 121.808 121.223 0.019 0.000 2.056 137 L HA -0.032 4.306 4.340 -0.003 0.000 0.207 137 L C 2.204 179.096 176.870 0.037 0.000 1.078 137 L CA 1.913 56.771 54.840 0.029 0.000 0.749 137 L CB -0.757 41.322 42.059 0.034 0.000 0.901 137 L HN 0.098 nan 8.230 nan 0.000 0.433 138 A N -0.238 122.604 122.820 0.037 0.000 1.917 138 A HA -0.298 4.020 4.320 -0.003 0.000 0.219 138 A C 2.114 179.728 177.584 0.050 0.000 1.182 138 A CA 2.341 54.414 52.037 0.060 0.000 0.633 138 A CB -1.118 17.923 19.000 0.068 0.000 0.819 138 A HN 0.713 nan 8.150 nan 0.000 0.448 139 N N -0.575 118.145 118.700 0.033 0.000 2.309 139 N HA -0.097 4.641 4.740 -0.003 0.000 0.182 139 N C 0.815 176.333 175.510 0.014 0.000 1.018 139 N CA 1.111 54.174 53.050 0.022 0.000 0.876 139 N CB -0.149 38.348 38.487 0.016 0.000 0.972 139 N HN 0.459 nan 8.380 nan 0.000 0.434 140 D N 0.221 120.630 120.400 0.015 0.000 2.234 140 D HA 0.014 4.652 4.640 -0.003 0.000 0.205 140 D C 1.698 178.002 176.300 0.006 0.000 0.962 140 D CA 0.532 54.537 54.000 0.008 0.000 0.855 140 D CB 0.139 40.945 40.800 0.010 0.000 0.951 140 D HN 0.222 nan 8.370 nan 0.000 0.500 141 L N -0.822 120.411 121.223 0.017 0.000 2.162 141 L HA 0.093 4.431 4.340 -0.003 0.000 0.205 141 L C 1.098 177.965 176.870 -0.004 0.000 1.086 141 L CA 0.392 55.240 54.840 0.013 0.000 0.778 141 L CB -0.036 42.049 42.059 0.043 0.000 0.928 141 L HN -0.063 nan 8.230 nan 0.000 0.446 142 S N -1.324 114.375 115.700 -0.001 0.000 2.570 142 S HA 0.444 4.912 4.470 -0.003 0.000 0.286 142 S C -2.266 172.321 174.600 -0.021 0.000 1.099 142 S CA -1.313 56.874 58.200 -0.023 0.000 0.913 142 S CB 1.913 65.094 63.200 -0.032 0.000 1.085 142 S HN -0.213 nan 8.310 nan 0.000 0.480 143 P HA 0.134 nan 4.420 nan 0.000 0.241 143 P C -0.048 177.239 177.300 -0.021 0.000 1.191 143 P CA 0.143 63.228 63.100 -0.025 0.000 0.771 143 P CB -0.005 31.676 31.700 -0.032 0.000 0.929 144 R N 1.566 122.050 120.500 -0.026 0.000 2.242 144 R HA 0.118 4.456 4.340 -0.003 0.000 0.334 144 R C -0.109 176.193 176.300 0.003 0.000 1.071 144 R CA -0.367 55.723 56.100 -0.017 0.000 0.922 144 R CB 0.213 30.489 30.300 -0.039 0.000 1.023 144 R HN -0.174 nan 8.270 nan 0.000 0.458 145 K N 2.845 123.250 120.400 0.008 0.000 2.298 145 K HA 0.181 4.499 4.320 -0.003 0.000 0.280 145 K C -0.418 176.200 176.600 0.029 0.000 1.032 145 K CA -0.035 56.262 56.287 0.016 0.000 0.958 145 K CB 1.695 34.201 32.500 0.011 0.000 0.978 145 K HN 0.546 nan 8.250 nan 0.000 0.472 146 T N 1.183 115.758 114.554 0.035 0.000 2.863 146 T HA 0.399 4.747 4.350 -0.003 0.000 0.285 146 T C -0.106 174.612 174.700 0.029 0.000 1.009 146 T CA -0.800 61.327 62.100 0.044 0.000 0.989 146 T CB 1.560 70.466 68.868 0.063 0.000 1.004 146 T HN 0.619 nan 8.240 nan 0.000 0.455 147 T N -0.934 113.635 114.554 0.026 0.000 2.945 147 T HA 0.368 4.717 4.350 -0.003 0.000 0.286 147 T C 1.417 176.124 174.700 0.013 0.000 1.025 147 T CA -0.690 61.421 62.100 0.017 0.000 1.039 147 T CB 1.164 70.041 68.868 0.015 0.000 1.068 147 T HN 0.377 nan 8.240 nan 0.000 0.497 148 T N 1.287 115.845 114.554 0.008 0.000 2.699 148 T HA -0.118 4.230 4.350 -0.003 0.000 0.268 148 T C 1.626 176.328 174.700 0.003 0.000 1.036 148 T CA 1.898 64.000 62.100 0.003 0.000 1.147 148 T CB -0.401 68.467 68.868 0.001 0.000 0.862 148 T HN 0.753 nan 8.240 nan 0.000 0.446 149 E N 1.102 121.305 120.200 0.005 0.000 2.204 149 E HA -0.062 4.287 4.350 -0.003 0.000 0.194 149 E C 2.488 179.092 176.600 0.008 0.000 0.989 149 E CA 1.148 57.551 56.400 0.005 0.000 0.824 149 E CB -0.173 29.530 29.700 0.006 0.000 0.756 149 E HN 0.612 nan 8.360 nan 0.000 0.477 150 S N -0.078 115.629 115.700 0.013 0.000 2.425 150 S HA 0.026 4.494 4.470 -0.003 0.000 0.225 150 S C 1.943 176.552 174.600 0.014 0.000 1.024 150 S CA 0.319 58.530 58.200 0.019 0.000 0.951 150 S CB -0.173 63.046 63.200 0.031 0.000 0.796 150 S HN 0.131 nan 8.310 nan 0.000 0.498 151 L N 0.887 122.113 121.223 0.006 0.000 2.156 151 L HA 0.033 4.371 4.340 -0.003 0.000 0.208 151 L C 2.740 179.602 176.870 -0.014 0.000 1.095 151 L CA 1.127 55.961 54.840 -0.009 0.000 0.770 151 L CB -0.448 41.600 42.059 -0.018 0.000 0.914 151 L HN 0.285 nan 8.230 nan 0.000 0.439 152 K N 0.580 120.974 120.400 -0.009 0.000 2.009 152 K HA -0.182 4.136 4.320 -0.003 0.000 0.210 152 K C 2.183 178.778 176.600 -0.008 0.000 1.049 152 K CA 1.613 57.894 56.287 -0.010 0.000 0.929 152 K CB -0.222 32.274 32.500 -0.006 0.000 0.714 152 K HN 0.247 nan 8.250 nan 0.000 0.440 153 A N 0.295 123.114 122.820 -0.001 0.000 1.986 153 A HA -0.158 4.160 4.320 -0.003 0.000 0.220 153 A C 2.218 179.803 177.584 0.002 0.000 1.171 153 A CA 1.804 53.843 52.037 0.003 0.000 0.640 153 A CB -0.666 18.339 19.000 0.009 0.000 0.811 153 A HN 0.176 nan 8.150 nan 0.000 0.451 154 V N -0.631 119.283 119.914 -0.001 0.000 2.307 154 V HA -0.302 3.816 4.120 -0.003 0.000 0.245 154 V C 2.610 178.692 176.094 -0.020 0.000 1.045 154 V CA 2.187 64.485 62.300 -0.004 0.000 1.024 154 V CB -0.860 30.958 31.823 -0.008 0.000 0.651 154 V HN 0.649 nan 8.190 nan 0.000 0.449 155 Q N -0.318 119.465 119.800 -0.029 0.000 2.077 155 Q HA -0.269 4.069 4.340 -0.003 0.000 0.206 155 Q C 2.391 178.373 176.000 -0.031 0.000 0.989 155 Q CA 2.166 57.946 55.803 -0.040 0.000 0.853 155 Q CB -0.434 28.282 28.738 -0.037 0.000 0.907 155 Q HN 0.683 nan 8.270 nan 0.000 0.418 156 A N 0.975 123.784 122.820 -0.018 0.000 1.908 156 A HA -0.253 4.065 4.320 -0.003 0.000 0.218 156 A C 1.893 179.473 177.584 -0.007 0.000 1.181 156 A CA 1.701 53.731 52.037 -0.011 0.000 0.627 156 A CB -0.389 18.608 19.000 -0.005 0.000 0.818 156 A HN 0.233 nan 8.150 nan 0.000 0.445 157 K N -0.553 119.845 120.400 -0.003 0.000 2.009 157 K HA -0.114 4.204 4.320 -0.003 0.000 0.210 157 K C 1.931 178.530 176.600 -0.001 0.000 1.049 157 K CA 1.615 57.907 56.287 0.007 0.000 0.929 157 K CB -0.490 32.022 32.500 0.019 0.000 0.714 157 K HN 0.311 nan 8.250 nan 0.000 0.440 158 V N 2.000 121.898 119.914 -0.027 0.000 2.287 158 V HA -0.306 3.812 4.120 -0.003 0.000 0.248 158 V C 2.415 178.482 176.094 -0.045 0.000 1.053 158 V CA 2.039 64.303 62.300 -0.061 0.000 1.027 158 V CB -0.502 31.254 31.823 -0.112 0.000 0.646 158 V HN 0.395 nan 8.190 nan 0.000 0.447 159 K N 0.674 121.053 120.400 -0.036 0.000 2.026 159 K HA -0.195 4.123 4.320 -0.003 0.000 0.208 159 K C 2.204 178.798 176.600 -0.010 0.000 1.048 159 K CA 1.777 58.048 56.287 -0.026 0.000 0.929 159 K CB -0.473 32.014 32.500 -0.022 0.000 0.713 159 K HN 0.368 nan 8.250 nan 0.000 0.439 160 A N 1.573 124.391 122.820 -0.003 0.000 1.892 160 A HA -0.190 4.129 4.320 -0.003 0.000 0.218 160 A C 2.176 179.769 177.584 0.015 0.000 1.188 160 A CA 1.794 53.835 52.037 0.007 0.000 0.631 160 A CB -0.857 18.150 19.000 0.011 0.000 0.822 160 A HN 0.473 nan 8.150 nan 0.000 0.447 161 L N -0.112 121.123 121.223 0.021 0.000 2.042 161 L HA -0.124 4.214 4.340 -0.003 0.000 0.210 161 L C 2.310 179.201 176.870 0.035 0.000 1.076 161 L CA 2.108 56.972 54.840 0.041 0.000 0.749 161 L CB -0.400 41.697 42.059 0.065 0.000 0.893 161 L HN 0.147 nan 8.230 nan 0.000 0.432 162 V N -0.531 119.390 119.914 0.011 0.000 2.453 162 V HA -0.191 3.927 4.120 -0.003 0.000 0.247 162 V C 2.349 178.449 176.094 0.011 0.000 1.048 162 V CA 1.827 64.131 62.300 0.006 0.000 1.049 162 V CB -0.632 31.179 31.823 -0.020 0.000 0.672 162 V HN 0.477 nan 8.190 nan 0.000 0.457 163 E N 0.323 120.528 120.200 0.007 0.000 2.489 163 E HA -0.045 4.303 4.350 -0.003 0.000 0.193 163 E C 2.090 178.698 176.600 0.012 0.000 1.057 163 E CA 0.824 57.228 56.400 0.007 0.000 0.866 163 E CB 0.098 29.800 29.700 0.003 0.000 0.916 163 E HN 0.756 nan 8.360 nan 0.000 0.500 164 S N -1.053 114.657 115.700 0.018 0.000 2.528 164 S HA 0.095 4.563 4.470 -0.003 0.000 0.219 164 S C 1.669 176.282 174.600 0.021 0.000 0.985 164 S CA 0.398 58.610 58.200 0.019 0.000 0.914 164 S CB 0.338 63.552 63.200 0.024 0.000 0.776 164 S HN 0.269 nan 8.310 nan 0.000 0.526 165 G N 1.007 109.821 108.800 0.024 0.000 2.168 165 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.257 165 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.257 165 G C -0.065 174.853 174.900 0.030 0.000 0.997 165 G CA 0.354 45.469 45.100 0.025 0.000 0.708 165 G HN 0.606 nan 8.290 nan 0.000 0.520 166 Q N -0.375 119.448 119.800 0.038 0.000 2.849 166 Q HA 0.446 4.784 4.340 -0.003 0.000 0.289 166 Q C 1.636 177.675 176.000 0.066 0.000 1.012 166 Q CA -0.584 55.245 55.803 0.043 0.000 0.899 166 Q CB 0.359 29.118 28.738 0.035 0.000 1.235 166 Q HN 0.434 nan 8.270 nan 0.000 0.457 167 L N 0.018 121.289 121.223 0.080 0.000 2.551 167 L HA -0.048 4.290 4.340 -0.003 0.000 0.228 167 L C 1.382 178.338 176.870 0.144 0.000 1.153 167 L CA 0.919 55.845 54.840 0.143 0.000 0.851 167 L CB -0.960 41.186 42.059 0.144 0.000 0.959 167 L HN 0.802 nan 8.230 nan 0.000 0.451 168 G N 2.501 111.338 108.800 0.062 0.000 2.665 168 G HA2 -0.444 3.514 3.960 -0.003 0.000 0.326 168 G HA3 -0.444 3.514 3.960 -0.003 0.000 0.326 168 G C 0.959 175.823 174.900 -0.061 0.000 1.231 168 G CA 0.827 45.929 45.100 0.004 0.000 0.992 168 G HN 0.488 nan 8.290 nan 0.000 0.549 169 I N -2.045 118.411 120.570 -0.189 0.000 2.700 169 I HA 0.179 4.347 4.170 -0.003 0.000 0.261 169 I C 2.173 178.054 176.117 -0.393 0.000 1.219 169 I CA 1.828 62.931 61.300 -0.328 0.000 1.463 169 I CB -0.358 37.376 38.000 -0.444 0.000 1.092 169 I HN 0.178 nan 8.210 nan 0.000 0.452 170 F N 1.762 121.710 119.950 -0.004 0.000 2.732 170 F HA 0.199 4.724 4.527 -0.003 0.000 0.303 170 F C 1.134 176.883 175.800 -0.085 0.000 1.110 170 F CA -0.184 57.797 58.000 -0.031 0.000 1.355 170 F CB -0.875 38.152 39.000 0.046 0.000 1.081 170 F HN -0.125 nan 8.300 nan 0.000 0.565 171 T N 2.444 117.027 114.554 0.049 0.000 2.867 171 T HA -0.037 4.311 4.350 -0.003 0.000 0.297 171 T C 0.616 175.301 174.700 -0.025 0.000 0.989 171 T CA 0.128 62.238 62.100 0.017 0.000 1.159 171 T CB -0.082 68.791 68.868 0.008 0.000 0.928 171 T HN 0.278 nan 8.240 nan 0.000 0.538 172 N N -0.149 118.535 118.700 -0.027 0.000 2.708 172 N HA -0.174 4.565 4.740 -0.003 0.000 0.251 172 N C 0.248 175.708 175.510 -0.083 0.000 1.123 172 N CA 0.840 53.873 53.050 -0.027 0.000 0.739 172 N CB -1.659 36.836 38.487 0.013 0.000 1.113 172 N HN 0.926 nan 8.380 nan 0.000 0.561 173 A N -0.337 122.345 122.820 -0.230 0.000 2.547 173 A HA 0.133 4.451 4.320 -0.003 0.000 0.233 173 A C 1.167 178.524 177.584 -0.378 0.000 1.067 173 A CA 0.176 51.914 52.037 -0.499 0.000 0.763 173 A CB 0.124 18.485 19.000 -1.064 0.000 1.007 173 A HN 0.227 nan 8.150 nan 0.000 0.506 174 Y N 1.319 121.390 120.300 -0.382 0.000 2.352 174 Y HA -0.150 4.398 4.550 -0.003 0.000 0.292 174 Y C 1.837 177.632 175.900 -0.175 0.000 1.136 174 Y CA 1.650 59.678 58.100 -0.120 0.000 1.227 174 Y CB -0.949 37.565 38.460 0.090 0.000 0.991 174 Y HN 0.809 nan 8.280 nan 0.000 0.545 175 F N -1.403 118.435 119.950 -0.187 0.000 2.615 175 F HA 0.175 4.700 4.527 -0.003 0.000 0.297 175 F C 0.621 176.291 175.800 -0.216 0.000 1.124 175 F CA -0.759 56.901 58.000 -0.566 0.000 1.451 175 F CB -1.397 36.910 39.000 -1.155 0.000 1.103 175 F HN -0.285 nan 8.300 nan 0.000 0.569 176 L N 2.261 123.423 121.223 -0.102 0.000 2.601 176 L HA 0.169 4.507 4.340 -0.003 0.000 0.277 176 L C 1.515 178.408 176.870 0.037 0.000 1.219 176 L CA 1.073 55.926 54.840 0.023 0.000 0.915 176 L CB -0.294 41.726 42.059 -0.065 0.000 1.160 176 L HN 0.697 nan 8.230 nan 0.000 0.494 177 G N 2.115 110.945 108.800 0.050 0.000 2.159 177 G HA2 -0.053 3.905 3.960 -0.003 0.000 0.256 177 G HA3 -0.053 3.905 3.960 -0.003 0.000 0.256 177 G C 0.546 175.469 174.900 0.038 0.000 0.977 177 G CA 0.108 45.227 45.100 0.032 0.000 0.652 177 G HN 1.544 nan 8.290 nan 0.000 0.531 178 G N -1.296 107.541 108.800 0.060 0.000 2.712 178 G HA2 0.416 4.374 3.960 -0.003 0.000 0.686 178 G HA3 0.416 4.374 3.960 -0.003 0.000 0.686 178 G C -0.911 174.072 174.900 0.138 0.000 1.181 178 G CA 0.398 45.547 45.100 0.083 0.000 0.762 178 G HN 1.988 nan 8.290 nan 0.000 0.641 179 H N 3.557 122.683 119.070 0.094 0.000 3.029 179 H HA 0.499 5.053 4.556 -0.003 0.000 0.358 179 H C -1.880 173.580 175.328 0.219 0.000 1.129 179 H CA -1.029 55.117 56.048 0.163 0.000 1.230 179 H CB 2.596 32.510 29.762 0.252 0.000 1.827 179 H HN 0.318 nan 8.280 nan 0.000 0.530 180 P HA -0.004 nan 4.420 nan 0.000 0.225 180 P C 0.685 178.233 177.300 0.414 0.000 1.148 180 P CA 1.009 64.286 63.100 0.296 0.000 0.779 180 P CB 0.242 32.025 31.700 0.139 0.000 0.780 181 A N -2.034 121.180 122.820 0.656 0.000 2.348 181 A HA 0.141 4.459 4.320 -0.003 0.000 0.224 181 A C 0.117 177.859 177.584 0.263 0.000 1.227 181 A CA -0.153 52.112 52.037 0.380 0.000 0.885 181 A CB -0.511 18.640 19.000 0.252 0.000 0.933 181 A HN 0.056 nan 8.150 nan 0.000 0.506 182 Y N -0.254 120.186 120.300 0.234 0.000 2.385 182 Y HA 0.373 4.921 4.550 -0.003 0.000 0.341 182 Y C 1.004 177.005 175.900 0.168 0.000 0.965 182 Y CA -0.139 58.093 58.100 0.220 0.000 1.180 182 Y CB 1.787 40.338 38.460 0.153 0.000 1.139 182 Y HN 0.067 nan 8.280 nan 0.000 0.502 183 V N 2.767 122.808 119.914 0.212 0.000 3.432 183 V HA 0.341 4.459 4.120 -0.003 0.000 0.298 183 V C 0.091 176.111 176.094 -0.123 0.000 1.464 183 V CA -0.170 62.148 62.300 0.031 0.000 1.046 183 V CB -0.504 31.311 31.823 -0.014 0.000 0.887 183 V HN 0.536 nan 8.190 nan 0.000 0.441 184 L N 2.574 123.703 121.223 -0.158 0.000 2.485 184 L HA 0.306 4.644 4.340 -0.003 0.000 0.275 184 L C -1.889 174.790 176.870 -0.319 0.000 1.207 184 L CA -1.258 53.343 54.840 -0.398 0.000 0.855 184 L CB -0.123 41.780 42.059 -0.261 0.000 1.114 184 L HN 0.158 nan 8.230 nan 0.000 0.485 185 P HA -0.013 nan 4.420 nan 0.000 0.266 185 P C 0.253 177.439 177.300 -0.190 0.000 1.195 185 P CA -0.011 62.942 63.100 -0.246 0.000 0.768 185 P CB 0.867 32.424 31.700 -0.238 0.000 0.838 186 A N 3.413 126.159 122.820 -0.123 0.000 1.958 186 A HA -0.290 4.028 4.320 -0.003 0.000 0.221 186 A C 1.931 179.448 177.584 -0.112 0.000 1.178 186 A CA 1.991 53.962 52.037 -0.110 0.000 0.642 186 A CB -1.109 17.842 19.000 -0.082 0.000 0.816 186 A HN 0.550 nan 8.150 nan 0.000 0.453 187 E N -0.540 119.601 120.200 -0.098 0.000 2.085 187 E HA -0.120 4.228 4.350 -0.003 0.000 0.194 187 E C 1.942 178.486 176.600 -0.094 0.000 0.994 187 E CA 1.376 57.727 56.400 -0.081 0.000 0.801 187 E CB -0.397 29.271 29.700 -0.053 0.000 0.743 187 E HN 0.401 nan 8.360 nan 0.000 0.453 188 V N 1.357 121.194 119.914 -0.128 0.000 2.548 188 V HA -0.182 3.936 4.120 -0.003 0.000 0.249 188 V C 1.474 177.502 176.094 -0.110 0.000 1.055 188 V CA 1.585 63.813 62.300 -0.121 0.000 1.065 188 V CB -0.392 31.297 31.823 -0.223 0.000 0.681 188 V HN 0.215 nan 8.190 nan 0.000 0.462 189 D N 0.129 120.449 120.400 -0.133 0.000 2.144 189 D HA -0.128 4.510 4.640 -0.003 0.000 0.200 189 D C 2.018 178.236 176.300 -0.138 0.000 0.978 189 D CA 1.064 54.983 54.000 -0.135 0.000 0.833 189 D CB -0.021 40.678 40.800 -0.167 0.000 0.961 189 D HN 0.353 nan 8.370 nan 0.000 0.470 190 L N 1.111 122.257 121.223 -0.128 0.000 2.017 190 L HA -0.093 4.245 4.340 -0.003 0.000 0.208 190 L C 2.195 178.982 176.870 -0.139 0.000 1.073 190 L CA 1.303 56.071 54.840 -0.121 0.000 0.745 190 L CB -0.706 41.294 42.059 -0.098 0.000 0.894 190 L HN -0.044 nan 8.230 nan 0.000 0.432 191 I N -0.218 120.259 120.570 -0.155 0.000 2.118 191 I HA -0.364 3.804 4.170 -0.003 0.000 0.241 191 I C 2.619 178.507 176.117 -0.381 0.000 1.070 191 I CA 1.501 62.634 61.300 -0.278 0.000 1.327 191 I CB -0.705 37.188 38.000 -0.177 0.000 1.034 191 I HN 0.389 nan 8.210 nan 0.000 0.405 192 A N 0.086 122.825 122.820 -0.135 0.000 1.908 192 A HA -0.240 4.078 4.320 -0.003 0.000 0.218 192 A C 2.375 179.999 177.584 0.066 0.000 1.181 192 A CA 2.635 54.698 52.037 0.043 0.000 0.627 192 A CB -1.195 17.852 19.000 0.078 0.000 0.818 192 A HN 0.424 nan 8.150 nan 0.000 0.445 193 T N 0.176 114.710 114.554 -0.033 0.000 2.746 193 T HA 0.001 4.349 4.350 -0.003 0.000 0.267 193 T C 2.208 176.940 174.700 0.054 0.000 1.039 193 T CA 1.499 63.587 62.100 -0.021 0.000 1.142 193 T CB -0.449 68.343 68.868 -0.126 0.000 0.866 193 T HN 0.618 nan 8.240 nan 0.000 0.444 194 A N 1.159 123.963 122.820 -0.027 0.000 1.908 194 A HA -0.190 4.129 4.320 -0.003 0.000 0.218 194 A C 1.924 179.601 177.584 0.154 0.000 1.181 194 A CA 1.749 53.800 52.037 0.023 0.000 0.627 194 A CB -0.886 18.082 19.000 -0.053 0.000 0.818 194 A HN 0.725 nan 8.150 nan 0.000 0.445 195 H N -3.672 115.436 119.070 0.063 0.000 2.395 195 H HA -0.088 4.466 4.556 -0.003 0.000 0.299 195 H C 2.010 177.158 175.328 -0.301 0.000 1.070 195 H CA 1.165 57.176 56.048 -0.062 0.000 1.356 195 H CB -0.165 29.597 29.762 -0.000 0.000 1.401 195 H HN 0.657 nan 8.280 nan 0.000 0.524 196 Y N 1.876 122.118 120.300 -0.097 0.000 2.114 196 Y HA -0.300 4.248 4.550 -0.003 0.000 0.282 196 Y C 2.122 178.075 175.900 0.088 0.000 1.165 196 Y CA 1.526 59.615 58.100 -0.018 0.000 1.148 196 Y CB -0.462 38.089 38.460 0.153 0.000 0.972 196 Y HN 0.057 nan 8.280 nan 0.000 0.504 197 L N -0.063 121.338 121.223 0.296 0.000 2.027 197 L HA -0.187 4.151 4.340 -0.003 0.000 0.206 197 L C 2.584 179.482 176.870 0.046 0.000 1.074 197 L CA 1.868 56.823 54.840 0.190 0.000 0.745 197 L CB -0.667 41.506 42.059 0.191 0.000 0.898 197 L HN 0.265 nan 8.230 nan 0.000 0.433 198 E N 0.399 120.627 120.200 0.046 0.000 2.118 198 E HA -0.257 4.092 4.350 -0.003 0.000 0.195 198 E C 2.155 178.647 176.600 -0.181 0.000 0.992 198 E CA 1.165 57.555 56.400 -0.016 0.000 0.804 198 E CB 0.007 29.773 29.700 0.110 0.000 0.741 198 E HN 0.463 nan 8.360 nan 0.000 0.458 199 A N 0.706 123.410 122.820 -0.194 0.000 2.019 199 A HA -0.123 4.195 4.320 -0.003 0.000 0.219 199 A C 2.109 179.651 177.584 -0.070 0.000 1.164 199 A CA 0.854 52.731 52.037 -0.265 0.000 0.644 199 A CB -0.505 18.266 19.000 -0.381 0.000 0.805 199 A HN 0.316 nan 8.150 nan 0.000 0.449 200 L N -1.037 120.153 121.223 -0.056 0.000 2.131 200 L HA -0.171 4.167 4.340 -0.003 0.000 0.210 200 L C 2.763 179.551 176.870 -0.136 0.000 1.092 200 L CA 0.940 55.671 54.840 -0.182 0.000 0.759 200 L CB -0.387 41.521 42.059 -0.251 0.000 0.903 200 L HN 0.314 nan 8.230 nan 0.000 0.435 201 R N -0.635 119.782 120.500 -0.139 0.000 2.080 201 R HA 0.006 4.344 4.340 -0.003 0.000 0.222 201 R C 2.258 178.455 176.300 -0.171 0.000 1.107 201 R CA 0.835 56.856 56.100 -0.131 0.000 0.980 201 R CB -0.699 29.532 30.300 -0.115 0.000 0.879 201 R HN 0.203 nan 8.270 nan 0.000 0.439 202 V N 2.652 122.390 119.914 -0.294 0.000 2.332 202 V HA -0.303 3.815 4.120 -0.003 0.000 0.248 202 V C 2.540 178.527 176.094 -0.178 0.000 1.055 202 V CA 2.304 64.384 62.300 -0.367 0.000 1.038 202 V CB -0.698 30.617 31.823 -0.847 0.000 0.651 202 V HN 0.380 nan 8.190 nan 0.000 0.450 203 Q N 0.121 119.857 119.800 -0.106 0.000 2.226 203 Q HA -0.122 4.216 4.340 -0.003 0.000 0.204 203 Q C 1.857 177.929 176.000 0.121 0.000 0.975 203 Q CA 2.012 57.846 55.803 0.051 0.000 0.866 203 Q CB -1.110 27.631 28.738 0.005 0.000 0.915 203 Q HN 0.378 nan 8.270 nan 0.000 0.440 204 V N 1.068 120.990 119.914 0.014 0.000 2.407 204 V HA -0.258 3.861 4.120 -0.003 0.000 0.248 204 V C 2.150 178.231 176.094 -0.021 0.000 1.055 204 V CA 2.206 64.504 62.300 -0.003 0.000 1.049 204 V CB -0.474 31.327 31.823 -0.037 0.000 0.662 204 V HN 0.426 nan 8.190 nan 0.000 0.455 205 K N -0.017 120.358 120.400 -0.042 0.000 2.097 205 K HA -0.055 4.263 4.320 -0.003 0.000 0.205 205 K C 2.243 178.816 176.600 -0.044 0.000 1.050 205 K CA 1.328 57.579 56.287 -0.059 0.000 0.938 205 K CB -0.303 32.145 32.500 -0.086 0.000 0.718 205 K HN 0.482 nan 8.250 nan 0.000 0.442 206 A N 1.404 124.232 122.820 0.015 0.000 1.929 206 A HA -0.006 4.312 4.320 -0.003 0.000 0.216 206 A C 2.333 179.934 177.584 0.028 0.000 1.176 206 A CA 1.495 53.567 52.037 0.058 0.000 0.628 206 A CB -0.461 18.643 19.000 0.172 0.000 0.816 206 A HN 0.294 nan 8.150 nan 0.000 0.444 207 A N -0.094 122.717 122.820 -0.014 0.000 1.930 207 A HA -0.136 4.182 4.320 -0.003 0.000 0.217 207 A C 2.218 179.747 177.584 -0.091 0.000 1.175 207 A CA 1.648 53.589 52.037 -0.159 0.000 0.627 207 A CB -0.485 18.367 19.000 -0.247 0.000 0.815 207 A HN 0.546 nan 8.150 nan 0.000 0.443 208 R N -0.266 120.192 120.500 -0.070 0.000 2.083 208 R HA -0.137 4.201 4.340 -0.003 0.000 0.237 208 R C 2.302 178.558 176.300 -0.074 0.000 1.137 208 R CA 1.595 57.653 56.100 -0.070 0.000 0.951 208 R CB -0.459 29.799 30.300 -0.069 0.000 0.851 208 R HN 0.426 nan 8.270 nan 0.000 0.434 209 A N 0.972 123.732 122.820 -0.099 0.000 1.908 209 A HA -0.253 4.065 4.320 -0.003 0.000 0.218 209 A C 2.233 179.874 177.584 0.096 0.000 1.181 209 A CA 1.809 53.756 52.037 -0.151 0.000 0.627 209 A CB -0.612 18.142 19.000 -0.410 0.000 0.818 209 A HN 0.546 nan 8.150 nan 0.000 0.445 210 M N -0.472 119.175 119.600 0.077 0.000 2.149 210 M HA -0.147 4.331 4.480 -0.003 0.000 0.261 210 M C 2.131 178.412 176.300 -0.032 0.000 1.064 210 M CA 1.666 57.016 55.300 0.084 0.000 1.102 210 M CB -0.181 32.423 32.600 0.007 0.000 1.369 210 M HN 0.430 nan 8.290 nan 0.000 0.408 211 A N -0.108 122.677 122.820 -0.059 0.000 2.066 211 A HA -0.050 4.268 4.320 -0.003 0.000 0.218 211 A C 1.877 179.383 177.584 -0.130 0.000 1.157 211 A CA 0.986 52.969 52.037 -0.090 0.000 0.670 211 A CB -0.841 18.118 19.000 -0.068 0.000 0.804 211 A HN 0.579 nan 8.150 nan 0.000 0.453 212 I N -1.597 118.883 120.570 -0.150 0.000 2.179 212 I HA -0.254 3.914 4.170 -0.003 0.000 0.242 212 I C 2.032 177.894 176.117 -0.425 0.000 1.088 212 I CA 1.492 62.622 61.300 -0.282 0.000 1.357 212 I CB -0.224 37.579 38.000 -0.329 0.000 1.051 212 I HN 0.356 nan 8.210 nan 0.000 0.409 213 F N -0.256 119.549 119.950 -0.242 0.000 2.335 213 F HA 0.110 4.636 4.527 -0.003 0.000 0.296 213 F C 2.369 177.662 175.800 -0.846 0.000 1.091 213 F CA 0.908 58.609 58.000 -0.499 0.000 1.399 213 F CB -1.060 37.585 39.000 -0.592 0.000 1.067 213 F HN -0.038 nan 8.300 nan 0.000 0.520 214 G N -1.433 107.029 108.800 -0.563 0.000 3.042 214 G HA2 0.358 4.316 3.960 -0.003 0.000 0.212 214 G HA3 0.358 4.316 3.960 -0.003 0.000 0.212 214 G C 1.325 176.153 174.900 -0.121 0.000 1.166 214 G CA 0.614 45.340 45.100 -0.624 0.000 0.767 214 G HN 0.449 nan 8.290 nan 0.000 0.546 215 A N -0.558 122.206 122.820 -0.092 0.000 2.097 215 A HA -0.173 4.145 4.320 -0.003 0.000 0.229 215 A C 0.850 178.436 177.584 0.004 0.000 0.571 215 A CA 1.935 53.974 52.037 0.004 0.000 1.156 215 A CB -1.622 17.434 19.000 0.094 0.000 1.413 215 A HN 1.277 nan 8.150 nan 0.000 0.705 216 K N -0.966 119.443 120.400 0.016 0.000 2.615 216 K HA 0.643 4.961 4.320 -0.003 0.000 0.291 216 K C -1.032 175.576 176.600 0.013 0.000 1.017 216 K CA -0.173 56.121 56.287 0.012 0.000 0.882 216 K CB 1.038 33.558 32.500 0.035 0.000 1.522 216 K HN 0.859 nan 8.250 nan 0.000 0.412 217 N N 0.797 119.487 118.700 -0.016 0.000 2.455 217 N HA 0.422 5.160 4.740 -0.003 0.000 0.285 217 N C -2.846 172.624 175.510 -0.067 0.000 1.080 217 N CA -0.945 52.080 53.050 -0.042 0.000 0.932 217 N CB 1.807 40.236 38.487 -0.097 0.000 1.610 217 N HN 0.533 nan 8.380 nan 0.000 0.493 218 P HA 0.351 nan 4.420 nan 0.000 0.274 218 P C -1.337 175.960 177.300 -0.005 0.000 1.246 218 P CA 0.205 63.232 63.100 -0.121 0.000 0.795 218 P CB 0.351 31.869 31.700 -0.303 0.000 1.006 219 H N -1.905 117.222 119.070 0.095 0.000 3.276 219 H HA -0.087 4.467 4.556 -0.003 0.000 0.369 219 H C -0.049 175.369 175.328 0.149 0.000 1.231 219 H CA 0.202 56.325 56.048 0.125 0.000 1.221 219 H CB -2.282 27.537 29.762 0.094 0.000 1.558 219 H HN 0.593 nan 8.280 nan 0.000 0.427 220 T N -1.186 113.569 114.554 0.335 0.000 2.855 220 T HA 0.313 4.661 4.350 -0.003 0.000 0.314 220 T C 0.734 175.639 174.700 0.342 0.000 1.077 220 T CA -0.338 61.955 62.100 0.321 0.000 1.095 220 T CB 2.008 71.126 68.868 0.416 0.000 0.987 220 T HN 0.573 nan 8.240 nan 0.000 0.546 221 Q N 1.148 121.163 119.800 0.359 0.000 3.557 221 Q HA 0.401 4.739 4.340 -0.003 0.000 0.264 221 Q C -0.743 175.465 176.000 0.347 0.000 0.850 221 Q CA -0.548 55.437 55.803 0.303 0.000 0.833 221 Q CB 0.168 29.029 28.738 0.205 0.000 1.505 221 Q HN 0.887 nan 8.270 nan 0.000 0.402 222 F N -2.138 117.874 119.950 0.103 0.000 2.974 222 F HA 0.366 4.891 4.527 -0.003 0.000 0.357 222 F C 0.040 175.880 175.800 0.066 0.000 1.114 222 F CA -0.377 57.663 58.000 0.067 0.000 1.099 222 F CB 0.452 39.477 39.000 0.042 0.000 1.205 222 F HN 0.006 nan 8.300 nan 0.000 0.535 223 T N 1.478 115.692 114.554 -0.567 0.000 2.928 223 T HA 0.751 5.099 4.350 -0.003 0.000 0.284 223 T C -0.298 174.299 174.700 -0.172 0.000 1.008 223 T CA -0.162 61.626 62.100 -0.520 0.000 1.057 223 T CB 2.140 70.675 68.868 -0.556 0.000 1.018 223 T HN 0.594 nan 8.240 nan 0.000 0.493 224 V N -1.431 118.429 119.914 -0.091 0.000 3.188 224 V HA 0.670 4.788 4.120 -0.003 0.000 0.305 224 V C -0.225 175.874 176.094 0.007 0.000 1.232 224 V CA -1.454 60.873 62.300 0.045 0.000 1.043 224 V CB 1.417 33.365 31.823 0.207 0.000 1.068 224 V HN 0.803 nan 8.190 nan 0.000 0.439 225 V N 2.447 122.369 119.914 0.013 0.000 2.493 225 V HA 0.497 4.615 4.120 -0.003 0.000 0.292 225 V C 1.592 177.578 176.094 -0.179 0.000 1.016 225 V CA 1.810 63.967 62.300 -0.239 0.000 1.097 225 V CB -0.209 31.287 31.823 -0.545 0.000 0.947 225 V HN 1.956 nan 8.190 nan 0.000 0.479 226 G N 2.974 111.587 108.800 -0.313 0.000 2.179 226 G HA2 0.179 4.137 3.960 -0.003 0.000 0.220 226 G HA3 0.179 4.137 3.960 -0.003 0.000 0.220 226 G C 0.596 175.351 174.900 -0.242 0.000 0.990 226 G CA -0.065 44.833 45.100 -0.337 0.000 0.646 226 G HN 1.916 nan 8.290 nan 0.000 0.517 227 G N -1.847 106.903 108.800 -0.083 0.000 2.384 227 G HA2 0.425 4.383 3.960 -0.003 0.000 0.113 227 G HA3 0.425 4.383 3.960 -0.003 0.000 0.113 227 G C -0.449 174.440 174.900 -0.017 0.000 1.224 227 G CA 0.521 45.604 45.100 -0.029 0.000 1.126 227 G HN 1.363 nan 8.290 nan 0.000 0.461 228 C N -0.789 118.521 119.300 0.016 0.000 3.108 228 C HA 0.818 5.276 4.460 -0.003 0.000 0.321 228 C C 1.581 176.540 174.990 -0.051 0.000 1.357 228 C CA 0.478 59.472 59.018 -0.041 0.000 1.562 228 C CB 1.329 29.081 27.740 0.019 0.000 2.003 228 C HN 1.314 nan 8.230 nan 0.000 0.460 229 T N -2.753 111.770 114.554 -0.052 0.000 2.975 229 T HA 0.076 4.424 4.350 -0.003 0.000 0.257 229 T C 0.381 174.948 174.700 -0.221 0.000 1.003 229 T CA 0.339 62.361 62.100 -0.129 0.000 0.932 229 T CB -0.340 68.537 68.868 0.016 0.000 1.087 229 T HN 0.515 nan 8.240 nan 0.000 0.512 230 N N 1.276 119.922 118.700 -0.090 0.000 3.050 230 N HA 0.163 4.901 4.740 -0.003 0.000 0.289 230 N C -0.007 175.467 175.510 -0.059 0.000 1.209 230 N CA -0.498 52.550 53.050 -0.002 0.000 1.154 230 N CB -0.574 37.987 38.487 0.122 0.000 1.444 230 N HN 0.391 nan 8.380 nan 0.000 0.529 231 Y N -0.075 120.281 120.300 0.094 0.000 2.274 231 Y HA -0.171 4.377 4.550 -0.003 0.000 0.290 231 Y C 2.080 178.016 175.900 0.061 0.000 1.145 231 Y CA 1.052 59.196 58.100 0.073 0.000 1.203 231 Y CB -0.272 38.219 38.460 0.052 0.000 0.984 231 Y HN 0.394 nan 8.280 nan 0.000 0.533 232 D N -0.150 120.362 120.400 0.187 0.000 2.158 232 D HA -0.190 4.448 4.640 -0.003 0.000 0.197 232 D C 2.038 178.380 176.300 0.070 0.000 0.995 232 D CA 1.717 55.782 54.000 0.108 0.000 0.846 232 D CB -0.193 40.652 40.800 0.074 0.000 0.941 232 D HN 0.278 nan 8.370 nan 0.000 0.456 233 S N -1.071 114.667 115.700 0.064 0.000 2.603 233 S HA 0.006 4.474 4.470 -0.003 0.000 0.220 233 S C 1.549 176.211 174.600 0.103 0.000 0.967 233 S CA -0.166 58.047 58.200 0.021 0.000 0.920 233 S CB -0.075 63.121 63.200 -0.006 0.000 0.773 233 S HN 0.160 nan 8.310 nan 0.000 0.529 234 L N 1.512 122.810 121.223 0.125 0.000 2.478 234 L HA 0.309 4.647 4.340 -0.003 0.000 0.223 234 L C 1.181 178.107 176.870 0.094 0.000 1.140 234 L CA 0.519 55.437 54.840 0.129 0.000 0.842 234 L CB -0.826 41.322 42.059 0.149 0.000 0.953 234 L HN 0.284 nan 8.230 nan 0.000 0.452 235 R N 0.558 121.100 120.500 0.071 0.000 2.522 235 R HA -0.008 4.330 4.340 -0.003 0.000 0.284 235 R C -1.265 175.061 176.300 0.042 0.000 1.032 235 R CA -1.163 54.967 56.100 0.050 0.000 1.049 235 R CB -0.049 30.272 30.300 0.035 0.000 0.956 235 R HN -0.028 nan 8.270 nan 0.000 0.422 236 P HA -0.218 nan 4.420 nan 0.000 0.216 236 P C 0.336 177.656 177.300 0.033 0.000 1.154 236 P CA 1.423 64.547 63.100 0.040 0.000 0.865 236 P CB 0.275 31.995 31.700 0.034 0.000 0.789 237 E N -0.915 119.299 120.200 0.023 0.000 2.153 237 E HA -0.157 4.191 4.350 -0.003 0.000 0.194 237 E C 2.079 178.683 176.600 0.006 0.000 0.988 237 E CA 0.954 57.363 56.400 0.015 0.000 0.811 237 E CB -0.491 29.214 29.700 0.009 0.000 0.746 237 E HN 0.189 nan 8.360 nan 0.000 0.466 238 R N 0.257 120.753 120.500 -0.005 0.000 2.075 238 R HA 0.080 4.418 4.340 -0.003 0.000 0.226 238 R C 2.414 178.686 176.300 -0.047 0.000 1.114 238 R CA 0.731 56.803 56.100 -0.046 0.000 0.972 238 R CB -0.511 29.741 30.300 -0.080 0.000 0.869 238 R HN 0.278 nan 8.270 nan 0.000 0.437 239 I N 1.072 121.645 120.570 0.004 0.000 2.208 239 I HA -0.276 3.892 4.170 -0.003 0.000 0.245 239 I C 2.512 178.700 176.117 0.119 0.000 1.097 239 I CA 1.451 62.795 61.300 0.072 0.000 1.363 239 I CB -0.378 37.686 38.000 0.106 0.000 1.051 239 I HN 0.101 nan 8.210 nan 0.000 0.413 240 A N -0.037 122.829 122.820 0.077 0.000 1.933 240 A HA -0.263 4.055 4.320 -0.003 0.000 0.218 240 A C 2.298 179.922 177.584 0.067 0.000 1.175 240 A CA 1.855 53.937 52.037 0.075 0.000 0.628 240 A CB -0.596 18.432 19.000 0.046 0.000 0.814 240 A HN 0.498 nan 8.150 nan 0.000 0.444 241 E N -1.296 118.928 120.200 0.039 0.000 2.077 241 E HA -0.204 4.145 4.350 -0.003 0.000 0.193 241 E C 1.742 178.355 176.600 0.021 0.000 0.989 241 E CA 1.341 57.747 56.400 0.010 0.000 0.800 241 E CB -0.252 29.436 29.700 -0.021 0.000 0.746 241 E HN 0.624 nan 8.360 nan 0.000 0.452 242 F N 1.476 121.364 119.950 -0.103 0.000 2.102 242 F HA -0.136 4.389 4.527 -0.003 0.000 0.298 242 F C 2.507 178.335 175.800 0.047 0.000 1.105 242 F CA 1.779 59.725 58.000 -0.090 0.000 1.239 242 F CB -0.190 38.690 39.000 -0.201 0.000 0.991 242 F HN -0.136 nan 8.300 nan 0.000 0.474 243 R N 0.697 121.370 120.500 0.288 0.000 2.096 243 R HA -0.244 4.094 4.340 -0.003 0.000 0.240 243 R C 2.484 178.856 176.300 0.120 0.000 1.139 243 R CA 2.073 58.332 56.100 0.266 0.000 0.952 243 R CB -0.422 30.012 30.300 0.224 0.000 0.854 243 R HN 0.306 nan 8.270 nan 0.000 0.436 244 K N 0.345 120.768 120.400 0.038 0.000 2.057 244 K HA -0.135 4.183 4.320 -0.003 0.000 0.207 244 K C 2.141 178.703 176.600 -0.064 0.000 1.049 244 K CA 1.355 57.636 56.287 -0.010 0.000 0.931 244 K CB -0.052 32.440 32.500 -0.013 0.000 0.714 244 K HN 0.193 nan 8.250 nan 0.000 0.440 245 L N 0.007 121.163 121.223 -0.113 0.000 2.056 245 L HA -0.184 4.154 4.340 -0.003 0.000 0.207 245 L C 2.533 179.300 176.870 -0.171 0.000 1.078 245 L CA 1.262 56.010 54.840 -0.154 0.000 0.749 245 L CB -0.720 41.219 42.059 -0.200 0.000 0.901 245 L HN 0.250 nan 8.230 nan 0.000 0.433 246 Y N 1.289 121.364 120.300 -0.374 0.000 2.097 246 Y HA -0.302 4.246 4.550 -0.003 0.000 0.282 246 Y C 2.514 178.340 175.900 -0.123 0.000 1.152 246 Y CA 1.603 59.518 58.100 -0.310 0.000 1.136 246 Y CB -0.305 37.928 38.460 -0.378 0.000 0.975 246 Y HN -0.034 nan 8.280 nan 0.000 0.498 247 K N 0.097 120.248 120.400 -0.415 0.000 2.063 247 K HA -0.251 4.067 4.320 -0.003 0.000 0.208 247 K C 2.243 178.681 176.600 -0.270 0.000 1.048 247 K CA 1.862 57.893 56.287 -0.426 0.000 0.928 247 K CB -0.255 32.142 32.500 -0.172 0.000 0.713 247 K HN 0.522 nan 8.250 nan 0.000 0.442 248 E N 0.418 120.517 120.200 -0.168 0.000 2.047 248 E HA -0.158 4.190 4.350 -0.003 0.000 0.191 248 E C 1.940 178.504 176.600 -0.060 0.000 0.987 248 E CA 1.072 57.416 56.400 -0.092 0.000 0.799 248 E CB 0.228 29.883 29.700 -0.077 0.000 0.752 248 E HN 0.040 nan 8.360 nan 0.000 0.449 249 V N 1.165 121.025 119.914 -0.091 0.000 2.295 249 V HA -0.253 3.865 4.120 -0.003 0.000 0.246 249 V C 2.569 178.677 176.094 0.023 0.000 1.049 249 V CA 2.131 64.422 62.300 -0.015 0.000 1.024 249 V CB -0.638 31.180 31.823 -0.008 0.000 0.648 249 V HN 0.266 nan 8.190 nan 0.000 0.447 250 R N 0.234 120.647 120.500 -0.145 0.000 2.083 250 R HA -0.243 4.095 4.340 -0.003 0.000 0.237 250 R C 2.364 178.626 176.300 -0.063 0.000 1.137 250 R CA 2.197 58.210 56.100 -0.146 0.000 0.951 250 R CB -0.345 29.700 30.300 -0.425 0.000 0.851 250 R HN 0.634 nan 8.270 nan 0.000 0.434 251 E N -0.585 119.565 120.200 -0.082 0.000 2.070 251 E HA -0.258 4.090 4.350 -0.003 0.000 0.197 251 E C 1.675 178.291 176.600 0.027 0.000 1.004 251 E CA 1.760 58.139 56.400 -0.036 0.000 0.805 251 E CB -0.228 29.453 29.700 -0.031 0.000 0.744 251 E HN 0.412 nan 8.360 nan 0.000 0.451 252 F N 0.515 120.434 119.950 -0.052 0.000 2.234 252 F HA -0.094 4.431 4.527 -0.003 0.000 0.299 252 F C 1.869 177.692 175.800 0.038 0.000 1.087 252 F CA 1.072 59.059 58.000 -0.022 0.000 1.340 252 F CB 0.040 39.028 39.000 -0.020 0.000 1.031 252 F HN 0.004 nan 8.300 nan 0.000 0.500 253 I N 0.167 120.858 120.570 0.202 0.000 2.252 253 I HA -0.245 3.923 4.170 -0.003 0.000 0.245 253 I C 2.045 178.158 176.117 -0.007 0.000 1.102 253 I CA 1.530 62.944 61.300 0.190 0.000 1.385 253 I CB -0.385 37.757 38.000 0.237 0.000 1.064 253 I HN 0.168 nan 8.210 nan 0.000 0.414 254 E N 0.118 120.290 120.200 -0.048 0.000 2.158 254 E HA -0.177 4.171 4.350 -0.003 0.000 0.191 254 E C 1.946 178.470 176.600 -0.127 0.000 0.982 254 E CA 0.761 57.105 56.400 -0.094 0.000 0.823 254 E CB 0.007 29.662 29.700 -0.075 0.000 0.766 254 E HN 0.575 nan 8.360 nan 0.000 0.468 255 Q N -0.211 119.498 119.800 -0.152 0.000 2.396 255 Q HA 0.053 4.391 4.340 -0.003 0.000 0.209 255 Q C 1.623 177.472 176.000 -0.251 0.000 0.906 255 Q CA 0.411 56.112 55.803 -0.170 0.000 0.927 255 Q CB 1.139 29.793 28.738 -0.140 0.000 1.069 255 Q HN 0.101 nan 8.270 nan 0.000 0.523 256 V N -1.329 118.347 119.914 -0.396 0.000 3.029 256 V HA -0.082 4.036 4.120 -0.003 0.000 0.230 256 V C 1.404 177.373 176.094 -0.208 0.000 1.254 256 V CA 0.306 62.290 62.300 -0.526 0.000 1.276 256 V CB -0.484 30.596 31.823 -1.239 0.000 1.080 256 V HN 0.224 nan 8.190 nan 0.000 0.495 257 Y N 1.688 121.793 120.300 -0.325 0.000 2.114 257 Y HA -0.172 4.376 4.550 -0.003 0.000 0.284 257 Y C 2.284 177.986 175.900 -0.330 0.000 1.143 257 Y CA 1.614 59.602 58.100 -0.186 0.000 1.135 257 Y CB -0.413 38.003 38.460 -0.074 0.000 0.980 257 Y HN 0.132 nan 8.280 nan 0.000 0.499 258 I N 0.484 120.846 120.570 -0.346 0.000 2.315 258 I HA -0.226 3.942 4.170 -0.003 0.000 0.248 258 I C 2.523 178.476 176.117 -0.273 0.000 1.117 258 I CA 1.958 62.988 61.300 -0.451 0.000 1.404 258 I CB -1.965 35.825 38.000 -0.349 0.000 1.071 258 I HN 0.390 nan 8.210 nan 0.000 0.419 259 T N -1.912 112.543 114.554 -0.164 0.000 2.812 259 T HA -0.110 4.238 4.350 -0.003 0.000 0.264 259 T C 1.669 176.357 174.700 -0.021 0.000 1.042 259 T CA 1.047 63.094 62.100 -0.087 0.000 1.140 259 T CB -0.327 68.507 68.868 -0.057 0.000 0.870 259 T HN 0.109 nan 8.240 nan 0.000 0.445 260 D N 1.211 121.639 120.400 0.046 0.000 2.117 260 D HA -0.025 4.613 4.640 -0.003 0.000 0.197 260 D C 2.013 178.373 176.300 0.099 0.000 0.987 260 D CA 0.768 54.880 54.000 0.186 0.000 0.829 260 D CB -0.428 40.634 40.800 0.437 0.000 0.961 260 D HN 0.325 nan 8.370 nan 0.000 0.460 261 L N 0.411 121.538 121.223 -0.160 0.000 2.027 261 L HA -0.091 4.247 4.340 -0.003 0.000 0.206 261 L C 2.131 178.899 176.870 -0.169 0.000 1.074 261 L CA 1.477 56.129 54.840 -0.312 0.000 0.745 261 L CB -0.627 41.010 42.059 -0.702 0.000 0.898 261 L HN 0.012 nan 8.230 nan 0.000 0.433 262 L N -0.416 120.705 121.223 -0.169 0.000 2.046 262 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 262 L C 2.722 179.554 176.870 -0.063 0.000 1.077 262 L CA 1.143 55.906 54.840 -0.129 0.000 0.747 262 L CB -0.968 41.010 42.059 -0.134 0.000 0.896 262 L HN 0.431 nan 8.230 nan 0.000 0.432 263 A N -0.255 122.561 122.820 -0.006 0.000 1.858 263 A HA -0.165 4.153 4.320 -0.003 0.000 0.216 263 A C 2.323 180.014 177.584 0.178 0.000 1.190 263 A CA 1.834 53.915 52.037 0.073 0.000 0.617 263 A CB -0.911 18.164 19.000 0.125 0.000 0.827 263 A HN 0.177 nan 8.150 nan 0.000 0.443 264 V N -0.129 119.889 119.914 0.173 0.000 2.392 264 V HA -0.257 3.861 4.120 -0.003 0.000 0.249 264 V C 2.979 179.194 176.094 0.202 0.000 1.059 264 V CA 1.934 64.370 62.300 0.226 0.000 1.051 264 V CB -1.077 30.816 31.823 0.117 0.000 0.658 264 V HN 0.624 nan 8.190 nan 0.000 0.455 265 A N 0.292 123.125 122.820 0.022 0.000 2.067 265 A HA 0.003 4.321 4.320 -0.003 0.000 0.219 265 A C 2.368 179.964 177.584 0.020 0.000 1.158 265 A CA 1.431 53.453 52.037 -0.026 0.000 0.661 265 A CB -0.923 18.008 19.000 -0.116 0.000 0.801 265 A HN 0.533 nan 8.150 nan 0.000 0.452 266 G N -1.246 107.520 108.800 -0.056 0.000 2.462 266 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.220 266 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.220 266 G C 0.995 175.696 174.900 -0.333 0.000 1.121 266 G CA 0.946 45.898 45.100 -0.247 0.000 0.758 266 G HN 0.495 nan 8.290 nan 0.000 0.559 267 F N -1.498 118.422 119.950 -0.051 0.000 2.693 267 F HA 0.400 4.925 4.527 -0.003 0.000 0.303 267 F C 0.421 176.025 175.800 -0.327 0.000 1.097 267 F CA -0.263 57.618 58.000 -0.198 0.000 1.330 267 F CB 0.415 39.239 39.000 -0.292 0.000 1.067 267 F HN 0.098 nan 8.300 nan 0.000 0.565 268 Y N -1.171 119.254 120.300 0.208 0.000 2.712 268 Y HA 0.212 4.760 4.550 -0.003 0.000 0.250 268 Y C 1.388 177.452 175.900 0.274 0.000 1.101 268 Y CA -0.617 57.662 58.100 0.297 0.000 1.118 268 Y CB 0.021 38.628 38.460 0.245 0.000 1.203 268 Y HN -0.164 nan 8.280 nan 0.000 0.587 269 K N 0.767 121.314 120.400 0.245 0.000 2.152 269 K HA -0.225 4.093 4.320 -0.003 0.000 0.206 269 K C 1.586 178.305 176.600 0.199 0.000 1.048 269 K CA 2.021 58.406 56.287 0.163 0.000 0.933 269 K CB -0.136 32.398 32.500 0.057 0.000 0.721 269 K HN 0.708 nan 8.250 nan 0.000 0.447 270 N N -0.578 118.262 118.700 0.234 0.000 2.192 270 N HA -0.216 4.522 4.740 -0.003 0.000 0.188 270 N C 1.075 176.660 175.510 0.125 0.000 1.013 270 N CA 1.092 54.233 53.050 0.152 0.000 0.863 270 N CB -0.402 38.159 38.487 0.122 0.000 0.990 270 N HN 0.216 nan 8.380 nan 0.000 0.430 271 W N 0.559 121.975 121.300 0.192 0.000 3.096 271 W HA 0.338 4.996 4.660 -0.003 0.000 0.241 271 W C 1.874 178.472 176.519 0.133 0.000 1.316 271 W CA 0.110 57.572 57.345 0.196 0.000 1.520 271 W CB -0.117 29.529 29.460 0.309 0.000 1.128 271 W HN 0.248 nan 8.180 nan 0.000 0.707 272 A N -0.446 122.510 122.820 0.226 0.000 2.169 272 A HA 0.223 4.542 4.320 -0.003 0.000 0.212 272 A C 2.027 179.668 177.584 0.095 0.000 1.153 272 A CA 1.195 53.312 52.037 0.134 0.000 0.756 272 A CB -0.480 18.567 19.000 0.079 0.000 0.813 272 A HN 0.209 nan 8.150 nan 0.000 0.471 273 G N -0.668 108.168 108.800 0.059 0.000 3.575 273 G HA2 0.482 4.441 3.960 -0.003 0.000 0.273 273 G HA3 0.482 4.441 3.960 -0.003 0.000 0.273 273 G C 0.006 174.900 174.900 -0.009 0.000 1.053 273 G CA -0.082 45.033 45.100 0.025 0.000 0.803 273 G HN 0.314 nan 8.290 nan 0.000 0.528 274 I N -0.515 120.058 120.570 0.005 0.000 2.608 274 I HA 0.538 4.706 4.170 -0.003 0.000 0.295 274 I C 0.972 177.158 176.117 0.114 0.000 1.049 274 I CA -0.515 60.766 61.300 -0.033 0.000 1.063 274 I CB 2.270 40.089 38.000 -0.302 0.000 1.248 274 I HN 0.144 nan 8.210 nan 0.000 0.424 275 G N 3.627 112.496 108.800 0.114 0.000 2.160 275 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.244 275 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.244 275 G C 0.067 175.076 174.900 0.181 0.000 1.022 275 G CA -0.058 45.151 45.100 0.182 0.000 0.741 275 G HN 0.644 nan 8.290 nan 0.000 0.508 276 K N 1.034 121.519 120.400 0.142 0.000 2.401 276 K HA 0.518 4.836 4.320 -0.003 0.000 0.278 276 K C 1.014 177.688 176.600 0.124 0.000 1.018 276 K CA 0.776 57.157 56.287 0.156 0.000 0.981 276 K CB 0.328 32.895 32.500 0.112 0.000 0.933 276 K HN 0.469 nan 8.250 nan 0.000 0.477 277 T N -0.425 114.220 114.554 0.152 0.000 2.838 277 T HA 0.655 5.003 4.350 -0.003 0.000 0.292 277 T C -0.660 173.971 174.700 -0.115 0.000 1.113 277 T CA -1.013 61.096 62.100 0.014 0.000 1.008 277 T CB 1.699 70.580 68.868 0.021 0.000 1.259 277 T HN 0.419 nan 8.240 nan 0.000 0.520 278 S N 0.263 115.739 115.700 -0.374 0.000 2.697 278 S HA 0.769 5.237 4.470 -0.003 0.000 0.289 278 S C -1.453 172.579 174.600 -0.945 0.000 1.149 278 S CA -1.085 56.798 58.200 -0.529 0.000 0.850 278 S CB 0.980 64.001 63.200 -0.298 0.000 1.151 278 S HN 0.996 nan 8.310 nan 0.000 0.491 279 N N 0.151 118.301 118.700 -0.917 0.000 2.568 279 N HA -0.138 4.601 4.740 -0.003 0.000 0.285 279 N C -1.796 172.969 175.510 -1.242 0.000 1.602 279 N CA 0.720 52.999 53.050 -1.286 0.000 1.043 279 N CB -1.251 36.099 38.487 -1.896 0.000 0.920 279 N HN 0.523 nan 8.380 nan 0.000 0.467 280 F N 1.117 120.921 119.950 -0.244 0.000 2.578 280 F HA 0.773 5.299 4.527 -0.003 0.000 0.311 280 F C 0.185 175.974 175.800 -0.018 0.000 1.094 280 F CA -1.092 56.887 58.000 -0.036 0.000 0.923 280 F CB 1.548 40.527 39.000 -0.035 0.000 1.230 280 F HN 0.337 nan 8.300 nan 0.000 0.450 281 L N -0.100 121.127 121.223 0.006 0.000 2.540 281 L HA 1.005 5.343 4.340 -0.003 0.000 0.256 281 L C -0.773 175.865 176.870 -0.388 0.000 1.001 281 L CA -0.561 54.101 54.840 -0.297 0.000 0.843 281 L CB 1.853 43.502 42.059 -0.683 0.000 1.436 281 L HN 0.617 nan 8.230 nan 0.000 0.410 282 T N -1.098 113.175 114.554 -0.468 0.000 2.889 282 T HA 0.424 4.772 4.350 -0.003 0.000 0.315 282 T C 0.480 174.799 174.700 -0.635 0.000 1.291 282 T CA 0.060 61.875 62.100 -0.475 0.000 1.028 282 T CB 1.136 69.845 68.868 -0.266 0.000 1.235 282 T HN 1.326 nan 8.240 nan 0.000 0.491 283 C N 1.637 120.556 119.300 -0.634 0.000 2.696 283 C HA 0.728 5.186 4.460 -0.003 0.000 0.264 283 C C 1.544 176.357 174.990 -0.295 0.000 1.288 283 C CA 0.071 58.736 59.018 -0.590 0.000 1.717 283 C CB -1.784 25.616 27.740 -0.565 0.000 1.893 283 C HN 1.667 nan 8.230 nan 0.000 0.577 284 G N 0.640 109.299 108.800 -0.235 0.000 2.814 284 G HA2 0.198 4.156 3.960 -0.003 0.000 0.677 284 G HA3 0.198 4.156 3.960 -0.003 0.000 0.677 284 G C -0.987 173.815 174.900 -0.164 0.000 1.429 284 G CA 0.213 45.221 45.100 -0.153 0.000 0.868 284 G HN 0.859 nan 8.290 nan 0.000 0.553 285 E N -1.369 118.741 120.200 -0.151 0.000 2.449 285 E HA 0.739 5.087 4.350 -0.003 0.000 0.278 285 E C -0.108 176.340 176.600 -0.253 0.000 0.992 285 E CA -0.637 55.523 56.400 -0.399 0.000 0.807 285 E CB 0.578 29.806 29.700 -0.787 0.000 1.350 285 E HN 1.618 nan 8.360 nan 0.000 0.462 286 F N -0.707 119.176 119.950 -0.113 0.000 2.563 286 F HA -0.134 4.391 4.527 -0.003 0.000 0.351 286 F C -2.104 173.598 175.800 -0.163 0.000 1.086 286 F CA 0.311 58.162 58.000 -0.249 0.000 1.174 286 F CB -1.612 37.218 39.000 -0.283 0.000 1.590 286 F HN 0.192 nan 8.300 nan 0.000 0.808 287 P HA 0.184 nan 4.420 nan 0.000 0.277 287 P C 0.837 178.107 177.300 -0.050 0.000 1.240 287 P CA 0.161 63.240 63.100 -0.034 0.000 0.798 287 P CB 1.394 33.052 31.700 -0.071 0.000 0.979 288 T N -3.205 111.350 114.554 0.002 0.000 3.037 288 T HA 0.076 4.424 4.350 -0.003 0.000 0.251 288 T C 0.280 174.982 174.700 0.004 0.000 1.079 288 T CA 0.376 62.473 62.100 -0.004 0.000 1.067 288 T CB -0.211 68.677 68.868 0.034 0.000 0.948 288 T HN 0.314 nan 8.240 nan 0.000 0.496 289 D N 0.954 121.364 120.400 0.017 0.000 2.469 289 D HA 0.218 4.856 4.640 -0.003 0.000 0.251 289 D C 0.736 177.056 176.300 0.033 0.000 1.173 289 D CA -0.442 53.585 54.000 0.044 0.000 0.882 289 D CB 1.643 42.481 40.800 0.063 0.000 1.129 289 D HN -0.040 nan 8.370 nan 0.000 0.549 290 E N 2.399 122.613 120.200 0.024 0.000 2.333 290 E HA -0.171 4.177 4.350 -0.003 0.000 0.198 290 E C 0.386 176.857 176.600 -0.215 0.000 1.007 290 E CA 0.851 57.188 56.400 -0.105 0.000 0.845 290 E CB 0.161 29.771 29.700 -0.149 0.000 0.766 290 E HN 0.647 nan 8.360 nan 0.000 0.507 291 Y N -0.225 120.060 120.300 -0.024 0.000 2.555 291 Y HA 0.163 4.711 4.550 -0.003 0.000 0.259 291 Y C 0.213 176.117 175.900 0.006 0.000 1.179 291 Y CA -0.337 57.759 58.100 -0.008 0.000 1.230 291 Y CB 0.886 39.339 38.460 -0.012 0.000 1.146 291 Y HN -0.208 nan 8.280 nan 0.000 0.526 292 D N 0.069 120.523 120.400 0.091 0.000 2.386 292 D HA 0.214 4.853 4.640 -0.003 0.000 0.247 292 D C 0.493 176.810 176.300 0.029 0.000 1.336 292 D CA -0.135 53.904 54.000 0.066 0.000 0.976 292 D CB 0.987 41.828 40.800 0.069 0.000 1.257 292 D HN 0.109 nan 8.370 nan 0.000 0.570 293 L N 2.381 123.612 121.223 0.013 0.000 2.191 293 L HA -0.109 4.229 4.340 -0.003 0.000 0.212 293 L C 1.605 178.475 176.870 -0.000 0.000 1.103 293 L CA 0.671 55.503 54.840 -0.013 0.000 0.769 293 L CB -0.145 41.892 42.059 -0.037 0.000 0.908 293 L HN 0.343 nan 8.230 nan 0.000 0.438 294 N N -0.341 118.369 118.700 0.018 0.000 2.515 294 N HA -0.093 4.645 4.740 -0.003 0.000 0.185 294 N C 1.887 177.423 175.510 0.042 0.000 1.109 294 N CA 1.158 54.224 53.050 0.027 0.000 0.903 294 N CB 0.079 38.585 38.487 0.031 0.000 0.969 294 N HN 0.329 nan 8.380 nan 0.000 0.450 295 S N -0.378 115.349 115.700 0.044 0.000 2.603 295 S HA 0.134 4.602 4.470 -0.003 0.000 0.220 295 S C 0.797 175.447 174.600 0.082 0.000 0.967 295 S CA -0.302 57.934 58.200 0.061 0.000 0.920 295 S CB 0.288 63.519 63.200 0.050 0.000 0.773 295 S HN 0.086 nan 8.310 nan 0.000 0.529 296 R N 0.140 120.681 120.500 0.068 0.000 2.490 296 R HA 0.249 4.587 4.340 -0.003 0.000 0.278 296 R C 0.811 177.227 176.300 0.194 0.000 1.069 296 R CA -0.246 55.917 56.100 0.104 0.000 1.080 296 R CB 0.252 30.568 30.300 0.026 0.000 1.030 296 R HN 0.368 nan 8.270 nan 0.000 0.491 297 Y N 1.948 122.377 120.300 0.215 0.000 2.200 297 Y HA -0.125 4.423 4.550 -0.003 0.000 0.290 297 Y C 0.863 176.879 175.900 0.193 0.000 1.137 297 Y CA 1.278 59.551 58.100 0.288 0.000 1.163 297 Y CB 0.151 38.874 38.460 0.439 0.000 0.988 297 Y HN 0.537 nan 8.280 nan 0.000 0.518 298 T N 1.763 116.281 114.554 -0.059 0.000 2.744 298 T HA 0.410 4.758 4.350 -0.003 0.000 0.291 298 T C -2.677 171.919 174.700 -0.174 0.000 0.957 298 T CA -2.317 59.583 62.100 -0.333 0.000 1.002 298 T CB 1.439 70.230 68.868 -0.128 0.000 0.919 298 T HN 0.089 nan 8.240 nan 0.000 0.468 299 P HA 0.171 nan 4.420 nan 0.000 0.272 299 P C -0.559 176.673 177.300 -0.113 0.000 1.223 299 P CA -0.456 62.577 63.100 -0.112 0.000 0.784 299 P CB 0.590 32.237 31.700 -0.089 0.000 0.923 300 Q N 0.486 120.232 119.800 -0.089 0.000 2.260 300 Q HA 0.720 5.058 4.340 -0.003 0.000 0.242 300 Q C 0.116 176.071 176.000 -0.074 0.000 0.932 300 Q CA -0.563 55.170 55.803 -0.117 0.000 0.891 300 Q CB 0.668 29.358 28.738 -0.081 0.000 1.222 300 Q HN 0.762 nan 8.270 nan 0.000 0.453 301 G N -0.679 108.061 108.800 -0.100 0.000 2.338 301 G HA2 0.479 4.438 3.960 -0.003 0.000 0.295 301 G HA3 0.479 4.438 3.960 -0.003 0.000 0.295 301 G C -1.835 173.013 174.900 -0.087 0.000 1.461 301 G CA -0.498 44.577 45.100 -0.042 0.000 0.817 301 G HN 0.707 nan 8.290 nan 0.000 0.556 302 V N 0.787 120.678 119.914 -0.037 0.000 2.569 302 V HA 0.534 4.652 4.120 -0.003 0.000 0.301 302 V C -0.303 175.768 176.094 -0.039 0.000 1.044 302 V CA -0.519 61.713 62.300 -0.114 0.000 0.874 302 V CB 1.603 33.311 31.823 -0.192 0.000 1.002 302 V HN 0.675 nan 8.190 nan 0.000 0.424 303 I N 3.811 124.375 120.570 -0.010 0.000 2.330 303 I HA 0.384 4.553 4.170 -0.003 0.000 0.289 303 I C -0.765 175.348 176.117 -0.007 0.000 1.001 303 I CA -0.228 61.125 61.300 0.088 0.000 1.193 303 I CB 1.422 39.547 38.000 0.208 0.000 1.345 303 I HN 0.585 nan 8.210 nan 0.000 0.461 304 W N 5.340 126.727 121.300 0.145 0.000 2.376 304 W HA 0.545 5.206 4.660 0.002 0.000 0.322 304 W C 1.213 177.723 176.519 -0.015 0.000 1.160 304 W CA 0.769 58.145 57.345 0.052 0.000 1.218 304 W CB 1.137 30.657 29.460 0.100 0.000 1.205 304 W HN 0.812 nan 8.180 nan 0.000 0.559 305 G N 2.866 111.760 108.800 0.156 0.000 2.611 305 G HA2 -0.403 3.555 3.960 -0.003 0.000 0.301 305 G HA3 -0.403 3.555 3.960 -0.003 0.000 0.301 305 G C 0.150 175.010 174.900 -0.067 0.000 1.233 305 G CA 0.954 46.057 45.100 0.006 0.000 0.993 305 G HN 0.631 nan 8.290 nan 0.000 0.553 306 N N 1.139 119.762 118.700 -0.129 0.000 2.541 306 N HA 0.377 5.115 4.740 -0.003 0.000 0.297 306 N C -1.274 174.210 175.510 -0.043 0.000 1.503 306 N CA -0.046 52.798 53.050 -0.343 0.000 0.919 306 N CB 0.952 38.869 38.487 -0.949 0.000 1.305 306 N HN 0.443 nan 8.380 nan 0.000 0.501 307 D N 0.800 121.256 120.400 0.094 0.000 2.427 307 D HA 0.218 4.857 4.640 -0.003 0.000 0.226 307 D C 0.581 176.986 176.300 0.175 0.000 1.076 307 D CA -0.356 53.727 54.000 0.138 0.000 0.849 307 D CB 1.021 41.895 40.800 0.125 0.000 1.052 307 D HN 0.163 nan 8.370 nan 0.000 0.515 308 L N 2.378 123.712 121.223 0.186 0.000 2.592 308 L HA 0.020 4.358 4.340 -0.003 0.000 0.227 308 L C 2.070 179.003 176.870 0.105 0.000 1.127 308 L CA 0.119 55.058 54.840 0.164 0.000 0.884 308 L CB -0.075 42.102 42.059 0.198 0.000 1.065 308 L HN 0.302 nan 8.230 nan 0.000 0.457 309 S N -1.114 114.644 115.700 0.097 0.000 2.522 309 S HA -0.039 4.429 4.470 -0.003 0.000 0.227 309 S C 0.777 175.420 174.600 0.072 0.000 0.986 309 S CA 0.133 58.374 58.200 0.067 0.000 0.929 309 S CB 0.036 63.273 63.200 0.061 0.000 0.769 309 S HN 0.338 nan 8.310 nan 0.000 0.529 310 K N 1.001 121.462 120.400 0.101 0.000 2.541 310 K HA 0.516 4.834 4.320 -0.003 0.000 0.250 310 K C -2.021 174.665 176.600 0.144 0.000 0.950 310 K CA -0.558 55.799 56.287 0.116 0.000 0.805 310 K CB 2.224 34.802 32.500 0.130 0.000 1.166 310 K HN 0.054 nan 8.250 nan 0.000 0.430 311 V N 3.999 123.985 119.914 0.119 0.000 2.378 311 V HA 0.235 4.353 4.120 -0.003 0.000 0.288 311 V C -0.450 175.725 176.094 0.135 0.000 1.016 311 V CA -0.925 61.446 62.300 0.119 0.000 0.840 311 V CB 1.427 33.293 31.823 0.071 0.000 0.994 311 V HN 0.761 nan 8.190 nan 0.000 0.431 312 D N 2.342 122.856 120.400 0.189 0.000 2.312 312 D HA 0.285 4.924 4.640 -0.003 0.000 0.248 312 D C -0.226 176.169 176.300 0.157 0.000 1.086 312 D CA -0.374 53.750 54.000 0.207 0.000 0.948 312 D CB 0.974 41.981 40.800 0.345 0.000 1.162 312 D HN 0.434 nan 8.370 nan 0.000 0.446 313 D N 0.171 120.659 120.400 0.147 0.000 2.399 313 D HA 0.026 4.664 4.640 -0.003 0.000 0.241 313 D C -0.038 176.369 176.300 0.177 0.000 1.133 313 D CA -0.113 53.963 54.000 0.127 0.000 0.890 313 D CB 0.309 41.164 40.800 0.092 0.000 1.201 313 D HN 0.124 nan 8.370 nan 0.000 0.432 314 F N 2.828 122.760 119.950 -0.030 0.000 2.506 314 F HA 0.124 4.650 4.527 -0.003 0.000 0.371 314 F C 0.187 176.007 175.800 0.033 0.000 1.078 314 F CA -0.529 57.436 58.000 -0.058 0.000 1.195 314 F CB 0.024 38.906 39.000 -0.198 0.000 1.099 314 F HN 0.037 nan 8.300 nan 0.000 0.548 315 N N 8.777 127.316 118.700 -0.269 0.000 2.626 315 N HA 0.347 5.085 4.740 -0.003 0.000 0.249 315 N C -2.159 173.094 175.510 -0.428 0.000 1.021 315 N CA -2.497 50.364 53.050 -0.314 0.000 0.886 315 N CB 1.506 39.965 38.487 -0.046 0.000 1.149 315 N HN 0.270 nan 8.380 nan 0.000 0.517 316 P HA -0.022 nan 4.420 nan 0.000 0.226 316 P C 0.157 177.599 177.300 0.237 0.000 1.153 316 P CA 0.722 63.732 63.100 -0.151 0.000 0.777 316 P CB 0.559 32.361 31.700 0.170 0.000 0.794 317 D N -0.105 120.379 120.400 0.140 0.000 2.309 317 D HA -0.064 4.574 4.640 -0.003 0.000 0.212 317 D C 1.630 177.995 176.300 0.107 0.000 0.968 317 D CA 0.793 54.886 54.000 0.155 0.000 0.882 317 D CB -0.457 40.360 40.800 0.028 0.000 0.918 317 D HN 0.291 nan 8.370 nan 0.000 0.503 318 L N 0.191 121.394 121.223 -0.034 0.000 2.611 318 L HA 0.223 4.561 4.340 -0.003 0.000 0.229 318 L C 0.479 177.274 176.870 -0.124 0.000 1.137 318 L CA -0.099 54.608 54.840 -0.222 0.000 0.901 318 L CB 0.192 41.828 42.059 -0.706 0.000 1.098 318 L HN -0.130 nan 8.230 nan 0.000 0.456 319 I N 0.505 121.129 120.570 0.089 0.000 2.342 319 I HA 0.175 4.343 4.170 -0.003 0.000 0.291 319 I C -0.001 176.096 176.117 -0.033 0.000 1.010 319 I CA 0.045 61.432 61.300 0.144 0.000 1.308 319 I CB 1.039 39.172 38.000 0.220 0.000 1.400 319 I HN 0.116 nan 8.210 nan 0.000 0.488 320 E N 5.871 126.054 120.200 -0.028 0.000 2.272 320 E HA 0.362 4.711 4.350 -0.003 0.000 0.269 320 E C -1.224 175.290 176.600 -0.143 0.000 0.877 320 E CA -0.794 55.539 56.400 -0.112 0.000 0.755 320 E CB 2.469 32.112 29.700 -0.094 0.000 1.192 320 E HN 0.512 nan 8.360 nan 0.000 0.422 321 E N 2.256 122.329 120.200 -0.212 0.000 2.197 321 E HA 0.256 4.604 4.350 -0.003 0.000 0.281 321 E C -0.531 175.946 176.600 -0.205 0.000 0.995 321 E CA -0.391 55.897 56.400 -0.186 0.000 0.808 321 E CB 1.262 30.841 29.700 -0.201 0.000 1.093 321 E HN 0.358 nan 8.360 nan 0.000 0.394 322 H N 0.759 119.741 119.070 -0.147 0.000 2.508 322 H HA 0.265 4.819 4.556 -0.004 0.000 0.344 322 H C 0.617 175.883 175.328 -0.102 0.000 1.192 322 H CA -0.439 55.540 56.048 -0.116 0.000 1.290 322 H CB 2.037 31.755 29.762 -0.073 0.000 1.571 322 H HN 0.392 nan 8.280 nan 0.000 0.555 323 V N -1.201 118.727 119.914 0.023 0.000 3.440 323 V HA 0.119 4.237 4.120 -0.003 0.000 0.301 323 V C 1.522 177.586 176.094 -0.050 0.000 1.555 323 V CA -0.290 62.019 62.300 0.015 0.000 1.095 323 V CB 0.303 32.151 31.823 0.042 0.000 0.936 323 V HN 0.597 nan 8.190 nan 0.000 0.452 324 K N 0.543 120.887 120.400 -0.094 0.000 2.152 324 K HA -0.095 4.223 4.320 -0.003 0.000 0.206 324 K C 0.839 177.117 176.600 -0.538 0.000 1.048 324 K CA 2.113 58.215 56.287 -0.308 0.000 0.933 324 K CB -0.108 32.168 32.500 -0.373 0.000 0.721 324 K HN 0.703 nan 8.250 nan 0.000 0.447 325 Y N -0.105 120.096 120.300 -0.166 0.000 2.681 325 Y HA 0.234 4.781 4.550 -0.004 0.000 0.267 325 Y C 0.083 175.626 175.900 -0.595 0.000 1.166 325 Y CA -0.509 57.396 58.100 -0.324 0.000 1.209 325 Y CB 0.877 39.164 38.460 -0.289 0.000 1.161 325 Y HN -0.161 nan 8.280 nan 0.000 0.534 326 S N -1.216 114.277 115.700 -0.346 0.000 2.648 326 S HA 0.272 4.741 4.470 -0.003 0.000 0.305 326 S C -0.704 173.631 174.600 -0.443 0.000 1.094 326 S CA -0.799 57.155 58.200 -0.410 0.000 0.983 326 S CB 1.080 64.306 63.200 0.044 0.000 1.101 326 S HN 0.268 nan 8.310 nan 0.000 0.514 327 W N 2.701 123.723 121.300 -0.463 0.000 1.395 327 W HA 0.363 5.022 4.660 -0.002 0.000 0.451 327 W C -1.023 175.040 176.519 -0.761 0.000 0.619 327 W CA -0.493 56.424 57.345 -0.713 0.000 2.212 327 W CB -1.323 27.346 29.460 -1.319 0.000 1.537 327 W HN 0.560 nan 8.180 nan 0.000 0.275 328 Y N -0.819 119.507 120.300 0.043 0.000 2.634 328 Y HA 0.241 4.789 4.550 -0.003 0.000 0.340 328 Y C 0.543 176.459 175.900 0.027 0.000 1.058 328 Y CA -1.558 56.580 58.100 0.063 0.000 1.081 328 Y CB 0.997 39.494 38.460 0.061 0.000 1.295 328 Y HN -0.092 nan 8.280 nan 0.000 0.487 329 E N 1.174 121.503 120.200 0.215 0.000 2.366 329 E HA 0.366 4.714 4.350 -0.003 0.000 0.266 329 E C 0.483 177.129 176.600 0.077 0.000 1.015 329 E CA 0.847 57.315 56.400 0.113 0.000 0.906 329 E CB 0.410 30.172 29.700 0.102 0.000 0.979 329 E HN 0.842 nan 8.360 nan 0.000 0.443 330 G N 2.779 111.597 108.800 0.030 0.000 2.525 330 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.248 330 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.248 330 G C 0.259 175.138 174.900 -0.034 0.000 1.238 330 G CA -0.056 45.043 45.100 -0.002 0.000 0.926 330 G HN 0.840 nan 8.290 nan 0.000 0.574 331 A N -1.072 121.716 122.820 -0.054 0.000 2.699 331 A HA 0.516 4.834 4.320 -0.003 0.000 0.242 331 A C 0.020 177.537 177.584 -0.112 0.000 1.142 331 A CA 0.981 52.966 52.037 -0.086 0.000 1.008 331 A CB 0.463 19.407 19.000 -0.094 0.000 1.232 331 A HN 0.595 nan 8.150 nan 0.000 0.574 332 D N 1.247 121.558 120.400 -0.148 0.000 2.341 332 D HA 0.542 5.181 4.640 -0.003 0.000 0.245 332 D C 0.319 176.332 176.300 -0.479 0.000 1.106 332 D CA 0.713 54.535 54.000 -0.298 0.000 0.905 332 D CB 1.583 42.196 40.800 -0.311 0.000 1.202 332 D HN 0.407 nan 8.370 nan 0.000 0.426 333 A N 2.387 124.822 122.820 -0.641 0.000 2.325 333 A HA 0.600 4.918 4.320 -0.003 0.000 0.333 333 A C -0.748 176.392 177.584 -0.740 0.000 1.155 333 A CA -0.576 51.012 52.037 -0.748 0.000 0.814 333 A CB 1.048 19.334 19.000 -1.190 0.000 1.206 333 A HN 0.586 nan 8.150 nan 0.000 0.482 334 H N 0.910 119.832 119.070 -0.246 0.000 2.771 334 H HA 0.235 4.790 4.556 -0.002 0.000 0.361 334 H C -0.829 174.394 175.328 -0.177 0.000 1.108 334 H CA -0.463 55.486 56.048 -0.165 0.000 1.201 334 H CB 1.340 31.017 29.762 -0.143 0.000 1.681 334 H HN 0.873 nan 8.280 nan 0.000 0.534 335 H N 4.296 123.317 119.070 -0.082 0.000 2.897 335 H HA 0.001 4.555 4.556 -0.003 0.000 0.347 335 H C -1.760 173.371 175.328 -0.328 0.000 1.068 335 H CA -1.118 54.801 56.048 -0.214 0.000 1.426 335 H CB 1.326 30.998 29.762 -0.150 0.000 1.410 335 H HN 0.325 nan 8.280 nan 0.000 0.597 336 P HA -0.144 nan 4.420 nan 0.000 0.222 336 P C 0.863 177.862 177.300 -0.501 0.000 1.147 336 P CA 1.033 63.567 63.100 -0.943 0.000 0.790 336 P CB -0.071 30.458 31.700 -1.952 0.000 0.780 337 Y N 0.406 120.593 120.300 -0.189 0.000 2.403 337 Y HA -0.087 4.461 4.550 -0.004 0.000 0.291 337 Y C 1.602 177.492 175.900 -0.018 0.000 1.143 337 Y CA 0.894 59.025 58.100 0.052 0.000 1.257 337 Y CB -0.570 38.004 38.460 0.190 0.000 0.984 337 Y HN -0.032 nan 8.280 nan 0.000 0.550 338 K N -0.065 120.393 120.400 0.096 0.000 2.514 338 K HA 0.246 4.564 4.320 -0.003 0.000 0.207 338 K C 0.704 177.184 176.600 -0.200 0.000 1.035 338 K CA 0.058 56.320 56.287 -0.042 0.000 1.113 338 K CB 0.403 32.889 32.500 -0.023 0.000 0.846 338 K HN 0.119 nan 8.250 nan 0.000 0.491 339 G N 1.713 110.423 108.800 -0.149 0.000 2.414 339 G HA2 0.219 4.177 3.960 -0.003 0.000 0.236 339 G HA3 0.219 4.177 3.960 -0.003 0.000 0.236 339 G C 0.086 174.881 174.900 -0.176 0.000 1.293 339 G CA -0.183 44.816 45.100 -0.167 0.000 0.869 339 G HN 0.086 nan 8.290 nan 0.000 0.556 340 V N -0.219 119.593 119.914 -0.170 0.000 2.823 340 V HA 0.893 5.011 4.120 -0.003 0.000 0.312 340 V C -0.277 175.788 176.094 -0.049 0.000 1.072 340 V CA -0.784 61.454 62.300 -0.102 0.000 0.937 340 V CB 2.321 34.068 31.823 -0.127 0.000 1.013 340 V HN 0.636 nan 8.190 nan 0.000 0.430 341 T N 5.192 119.757 114.554 0.019 0.000 3.141 341 T HA 0.480 4.828 4.350 -0.003 0.000 0.377 341 T C -0.632 174.191 174.700 0.205 0.000 1.258 341 T CA -0.511 61.637 62.100 0.080 0.000 1.263 341 T CB 0.242 69.196 68.868 0.144 0.000 1.066 341 T HN 0.758 nan 8.240 nan 0.000 0.546 342 K N 3.937 124.492 120.400 0.258 0.000 2.530 342 K HA 0.324 4.642 4.320 -0.003 0.000 0.230 342 K C -2.886 173.928 176.600 0.356 0.000 1.002 342 K CA -2.065 54.373 56.287 0.252 0.000 1.014 342 K CB 1.879 34.475 32.500 0.160 0.000 1.286 342 K HN 0.293 nan 8.250 nan 0.000 0.480 343 P HA 0.101 nan 4.420 nan 0.000 0.271 343 P C -0.702 176.637 177.300 0.065 0.000 1.216 343 P CA -0.200 62.904 63.100 0.007 0.000 0.776 343 P CB 0.879 32.365 31.700 -0.355 0.000 0.881 344 K N 3.328 123.754 120.400 0.044 0.000 2.695 344 K HA 0.162 4.480 4.320 -0.003 0.000 0.255 344 K C -1.204 175.438 176.600 0.071 0.000 1.016 344 K CA -0.582 55.756 56.287 0.084 0.000 0.928 344 K CB 1.196 33.737 32.500 0.069 0.000 1.235 344 K HN 0.542 nan 8.250 nan 0.000 0.467 345 W N 5.596 126.812 121.300 -0.139 0.000 2.266 345 W HA 0.116 4.774 4.660 -0.003 0.000 0.317 345 W C -0.176 176.182 176.519 -0.269 0.000 1.310 345 W CA 0.235 57.336 57.345 -0.407 0.000 1.207 345 W CB 1.301 30.589 29.460 -0.287 0.000 1.199 345 W HN 0.760 nan 8.180 nan 0.000 0.544 346 T N 1.576 115.561 114.554 -0.949 0.000 3.170 346 T HA 0.175 4.523 4.350 -0.003 0.000 0.288 346 T C -0.057 174.077 174.700 -0.942 0.000 0.992 346 T CA -0.165 61.537 62.100 -0.664 0.000 0.909 346 T CB 0.185 68.947 68.868 -0.176 0.000 1.133 346 T HN 0.607 nan 8.240 nan 0.000 0.530 347 E N 0.323 119.223 120.200 -2.168 0.000 9.197 347 E HA -0.180 4.168 4.350 -0.003 0.000 0.478 347 E C -1.044 175.283 176.600 -0.455 0.000 1.409 347 E CA 0.060 55.547 56.400 -1.521 0.000 2.454 347 E CB -1.218 28.114 29.700 -0.615 0.000 1.029 347 E HN 0.532 nan 8.360 nan 0.000 0.289 348 F N 1.753 121.558 119.950 -0.241 0.000 2.557 348 F HA -0.028 4.497 4.527 -0.003 0.000 0.384 348 F C 1.696 177.492 175.800 -0.007 0.000 1.057 348 F CA 0.174 58.174 58.000 0.000 0.000 1.169 348 F CB -0.113 38.921 39.000 0.058 0.000 1.070 348 F HN 0.446 nan 8.300 nan 0.000 0.554 349 H N 0.333 119.556 119.070 0.256 0.000 3.395 349 H HA -0.143 4.411 4.556 -0.003 0.000 0.222 349 H C 0.986 176.349 175.328 0.058 0.000 1.099 349 H CA 0.481 56.584 56.048 0.093 0.000 1.182 349 H CB -1.624 28.120 29.762 -0.030 0.000 1.188 349 H HN 0.800 nan 8.280 nan 0.000 0.317 350 G N 0.927 109.794 108.800 0.112 0.000 2.272 350 G HA2 0.219 4.178 3.960 -0.003 0.000 0.247 350 G HA3 0.219 4.178 3.960 -0.003 0.000 0.247 350 G C 0.506 175.423 174.900 0.030 0.000 1.272 350 G CA 0.627 45.739 45.100 0.019 0.000 0.921 350 G HN 0.453 nan 8.290 nan 0.000 0.495 351 E N 1.660 121.871 120.200 0.019 0.000 2.604 351 E HA -0.242 4.106 4.350 -0.003 0.000 0.255 351 E C 0.388 177.020 176.600 0.054 0.000 1.164 351 E CA 0.570 56.976 56.400 0.010 0.000 0.737 351 E CB -0.643 29.038 29.700 -0.033 0.000 1.317 351 E HN 0.754 nan 8.360 nan 0.000 0.417 352 D N -1.921 118.563 120.400 0.140 0.000 3.077 352 D HA -0.205 4.433 4.640 -0.003 0.000 0.217 352 D C -0.040 176.472 176.300 0.354 0.000 1.162 352 D CA 1.507 55.685 54.000 0.297 0.000 0.943 352 D CB -0.780 40.260 40.800 0.400 0.000 1.122 352 D HN 0.449 nan 8.370 nan 0.000 0.413 353 R N 0.041 120.582 120.500 0.069 0.000 2.441 353 R HA 0.367 4.705 4.340 -0.003 0.000 0.284 353 R C 0.931 176.931 176.300 -0.500 0.000 1.070 353 R CA -0.235 55.700 56.100 -0.274 0.000 1.047 353 R CB 0.412 30.423 30.300 -0.481 0.000 1.016 353 R HN 0.319 nan 8.270 nan 0.000 0.477 354 Y N -1.929 117.817 120.300 -0.924 0.000 2.888 354 Y HA 0.450 4.998 4.550 -0.004 0.000 0.260 354 Y C -0.544 174.680 175.900 -1.127 0.000 1.113 354 Y CA -0.733 56.786 58.100 -0.969 0.000 1.237 354 Y CB 0.583 38.689 38.460 -0.591 0.000 1.307 354 Y HN 0.414 nan 8.280 nan 0.000 0.580 355 S N -0.756 113.902 115.700 -1.737 0.000 2.547 355 S HA 0.284 4.752 4.470 -0.003 0.000 0.270 355 S C -1.169 173.102 174.600 -0.547 0.000 1.150 355 S CA -0.628 57.075 58.200 -0.827 0.000 0.850 355 S CB 0.311 63.251 63.200 -0.434 0.000 1.118 355 S HN 0.404 nan 8.310 nan 0.000 0.461 356 W N 2.343 123.790 121.300 0.245 0.000 3.139 356 W HA 0.337 4.995 4.660 -0.003 0.000 0.260 356 W C 0.991 177.711 176.519 0.334 0.000 1.312 356 W CA -0.402 57.156 57.345 0.354 0.000 1.606 356 W CB 0.270 30.009 29.460 0.466 0.000 1.118 356 W HN 0.294 nan 8.180 nan 0.000 0.675 357 M N 1.338 121.165 119.600 0.377 0.000 2.233 357 M HA 0.113 4.591 4.480 -0.003 0.000 0.350 357 M C 0.674 177.092 176.300 0.197 0.000 1.176 357 M CA 0.382 55.837 55.300 0.259 0.000 1.150 357 M CB 0.932 33.623 32.600 0.151 0.000 1.530 357 M HN -0.205 nan 8.290 nan 0.000 0.459 358 K N 1.181 121.657 120.400 0.128 0.000 2.140 358 K HA 0.529 4.847 4.320 -0.003 0.000 0.237 358 K C -0.385 176.194 176.600 -0.035 0.000 1.045 358 K CA -0.453 55.839 56.287 0.008 0.000 0.896 358 K CB 0.590 33.026 32.500 -0.107 0.000 1.122 358 K HN 0.729 nan 8.250 nan 0.000 0.503 359 A N 2.298 125.085 122.820 -0.056 0.000 2.586 359 A HA 0.365 4.683 4.320 -0.003 0.000 0.320 359 A C -2.564 174.938 177.584 -0.136 0.000 1.281 359 A CA -1.678 50.313 52.037 -0.075 0.000 0.775 359 A CB 0.435 19.419 19.000 -0.026 0.000 1.122 359 A HN 0.279 nan 8.150 nan 0.000 0.470 360 P HA 0.291 nan 4.420 nan 0.000 0.271 360 P C -0.471 176.537 177.300 -0.487 0.000 1.226 360 P CA 0.142 62.805 63.100 -0.729 0.000 0.765 360 P CB 0.612 31.233 31.700 -1.798 0.000 0.835 361 R N 2.656 123.069 120.500 -0.144 0.000 2.750 361 R HA 0.437 4.775 4.340 -0.003 0.000 0.281 361 R C -1.316 175.211 176.300 0.378 0.000 0.972 361 R CA -0.889 55.333 56.100 0.204 0.000 0.912 361 R CB 1.684 32.090 30.300 0.176 0.000 1.187 361 R HN 0.481 nan 8.270 nan 0.000 0.464 362 Y N 1.945 122.479 120.300 0.390 0.000 2.328 362 Y HA 0.168 4.716 4.550 -0.003 0.000 0.333 362 Y C 0.604 176.690 175.900 0.309 0.000 0.958 362 Y CA -0.403 57.848 58.100 0.251 0.000 1.167 362 Y CB 0.883 39.226 38.460 -0.195 0.000 1.151 362 Y HN 0.736 nan 8.280 nan 0.000 0.470 363 K N 4.771 125.140 120.400 -0.052 0.000 3.077 363 K HA -0.255 4.064 4.320 -0.003 0.000 0.264 363 K C 0.811 177.560 176.600 0.248 0.000 1.008 363 K CA 1.108 57.453 56.287 0.097 0.000 0.740 363 K CB -1.488 31.144 32.500 0.219 0.000 1.273 363 K HN 1.463 nan 8.250 nan 0.000 0.477 364 G N -0.940 108.001 108.800 0.235 0.000 2.184 364 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.264 364 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.264 364 G C -0.250 174.798 174.900 0.248 0.000 0.975 364 G CA 0.806 46.035 45.100 0.216 0.000 0.642 364 G HN 0.464 nan 8.290 nan 0.000 0.536 365 E N -0.190 120.258 120.200 0.414 0.000 2.235 365 E HA 0.695 5.043 4.350 -0.003 0.000 0.265 365 E C 0.284 177.176 176.600 0.486 0.000 0.940 365 E CA -0.143 56.518 56.400 0.435 0.000 0.819 365 E CB 1.726 31.804 29.700 0.629 0.000 1.206 365 E HN 0.722 nan 8.360 nan 0.000 0.409 366 A N 2.167 125.154 122.820 0.279 0.000 2.366 366 A HA 0.558 4.876 4.320 -0.003 0.000 0.272 366 A C -0.831 176.871 177.584 0.198 0.000 1.135 366 A CA -0.067 52.121 52.037 0.252 0.000 0.804 366 A CB -0.167 18.880 19.000 0.079 0.000 1.064 366 A HN 0.469 nan 8.150 nan 0.000 0.499 367 F N 0.033 120.067 119.950 0.141 0.000 2.579 367 F HA 0.474 4.998 4.527 -0.004 0.000 0.324 367 F C 0.444 176.226 175.800 -0.030 0.000 1.058 367 F CA -0.493 57.476 58.000 -0.051 0.000 0.944 367 F CB 2.050 40.945 39.000 -0.176 0.000 1.245 367 F HN 0.704 nan 8.300 nan 0.000 0.477 368 E N 1.803 121.984 120.200 -0.031 0.000 2.204 368 E HA 0.624 4.972 4.350 -0.003 0.000 0.276 368 E C -1.527 175.131 176.600 0.097 0.000 0.974 368 E CA -0.743 55.705 56.400 0.080 0.000 0.815 368 E CB 1.782 31.517 29.700 0.057 0.000 1.119 368 E HN 0.484 nan 8.360 nan 0.000 0.393 369 V N 0.769 120.747 119.914 0.106 0.000 3.074 369 V HA 1.020 5.138 4.120 -0.003 0.000 0.314 369 V C 0.210 176.347 176.094 0.071 0.000 1.117 369 V CA 0.274 62.570 62.300 -0.006 0.000 1.014 369 V CB 1.034 32.733 31.823 -0.206 0.000 1.057 369 V HN 1.026 nan 8.190 nan 0.000 0.438 370 G N 1.976 110.779 108.800 0.006 0.000 2.331 370 G HA2 0.070 4.028 3.960 -0.003 0.000 0.479 370 G HA3 0.070 4.028 3.960 -0.003 0.000 0.479 370 G C -2.573 172.310 174.900 -0.029 0.000 1.262 370 G CA 0.011 45.114 45.100 0.005 0.000 1.029 370 G HN 0.673 nan 8.290 nan 0.000 0.487 371 P HA -0.077 nan 4.420 nan 0.000 0.215 371 P C 2.268 179.507 177.300 -0.101 0.000 1.163 371 P CA 1.803 64.845 63.100 -0.097 0.000 0.894 371 P CB 0.063 31.648 31.700 -0.191 0.000 0.791 372 L N -0.559 120.601 121.223 -0.105 0.000 2.046 372 L HA -0.085 4.254 4.340 -0.003 0.000 0.208 372 L C 2.207 178.973 176.870 -0.174 0.000 1.077 372 L CA 2.106 56.858 54.840 -0.147 0.000 0.747 372 L CB -1.621 40.369 42.059 -0.116 0.000 0.896 372 L HN -0.115 nan 8.230 nan 0.000 0.432 373 A N -1.318 121.480 122.820 -0.037 0.000 1.877 373 A HA -0.183 4.135 4.320 -0.003 0.000 0.216 373 A C 2.363 179.905 177.584 -0.069 0.000 1.186 373 A CA 2.084 54.130 52.037 0.015 0.000 0.620 373 A CB -0.966 18.125 19.000 0.152 0.000 0.822 373 A HN 0.549 nan 8.150 nan 0.000 0.443 374 S N -0.502 115.156 115.700 -0.071 0.000 2.371 374 S HA -0.089 4.379 4.470 -0.003 0.000 0.224 374 S C 1.839 176.392 174.600 -0.078 0.000 1.029 374 S CA 1.272 59.426 58.200 -0.077 0.000 0.978 374 S CB -0.408 62.764 63.200 -0.047 0.000 0.833 374 S HN 0.312 nan 8.310 nan 0.000 0.466 375 V N 2.132 121.995 119.914 -0.085 0.000 2.515 375 V HA -0.107 4.011 4.120 -0.003 0.000 0.250 375 V C 2.129 178.180 176.094 -0.072 0.000 1.058 375 V CA 1.313 63.565 62.300 -0.080 0.000 1.064 375 V CB -0.671 31.079 31.823 -0.120 0.000 0.675 375 V HN 0.402 nan 8.190 nan 0.000 0.461 376 L N -0.840 120.301 121.223 -0.136 0.000 2.027 376 L HA -0.131 4.208 4.340 -0.003 0.000 0.206 376 L C 2.472 179.349 176.870 0.011 0.000 1.074 376 L CA 1.124 55.896 54.840 -0.113 0.000 0.745 376 L CB -0.498 41.383 42.059 -0.296 0.000 0.898 376 L HN 0.176 nan 8.230 nan 0.000 0.433 377 V N 0.003 119.900 119.914 -0.028 0.000 2.261 377 V HA -0.287 3.831 4.120 -0.003 0.000 0.246 377 V C 2.713 178.804 176.094 -0.005 0.000 1.047 377 V CA 1.863 64.156 62.300 -0.011 0.000 1.015 377 V CB -0.760 31.034 31.823 -0.049 0.000 0.642 377 V HN 0.485 nan 8.190 nan 0.000 0.446 378 A N -1.265 121.537 122.820 -0.029 0.000 1.972 378 A HA -0.276 4.042 4.320 -0.003 0.000 0.219 378 A C 2.132 179.761 177.584 0.074 0.000 1.169 378 A CA 2.116 54.134 52.037 -0.032 0.000 0.635 378 A CB -0.724 18.185 19.000 -0.152 0.000 0.810 378 A HN 0.672 nan 8.150 nan 0.000 0.446 379 Y N 0.484 120.760 120.300 -0.041 0.000 2.163 379 Y HA -0.014 4.534 4.550 -0.003 0.000 0.288 379 Y C 2.617 178.506 175.900 -0.018 0.000 1.136 379 Y CA 1.182 59.264 58.100 -0.031 0.000 1.147 379 Y CB -0.609 37.808 38.460 -0.072 0.000 0.987 379 Y HN 0.280 nan 8.280 nan 0.000 0.509 380 A N -0.026 122.781 122.820 -0.021 0.000 2.019 380 A HA -0.152 4.166 4.320 -0.003 0.000 0.219 380 A C 1.986 179.515 177.584 -0.091 0.000 1.164 380 A CA 1.714 53.699 52.037 -0.086 0.000 0.644 380 A CB -0.495 18.525 19.000 0.033 0.000 0.805 380 A HN 0.510 nan 8.150 nan 0.000 0.449 381 K N -1.089 119.281 120.400 -0.050 0.000 2.387 381 K HA 0.166 4.485 4.320 -0.003 0.000 0.198 381 K C -0.240 176.340 176.600 -0.033 0.000 1.022 381 K CA 0.044 56.314 56.287 -0.029 0.000 1.128 381 K CB 0.185 32.684 32.500 -0.002 0.000 0.853 381 K HN 0.399 nan 8.250 nan 0.000 0.523 382 K N 0.289 120.641 120.400 -0.081 0.000 3.291 382 K HA -0.210 4.108 4.320 -0.003 0.000 0.290 382 K C -0.582 176.012 176.600 -0.010 0.000 1.235 382 K CA 0.291 56.526 56.287 -0.087 0.000 0.848 382 K CB -2.039 30.407 32.500 -0.090 0.000 1.295 382 K HN 0.398 nan 8.250 nan 0.000 0.497 383 H N 1.337 120.367 119.070 -0.067 0.000 3.145 383 H HA -0.015 4.539 4.556 -0.003 0.000 0.288 383 H C 1.320 176.626 175.328 -0.037 0.000 0.969 383 H CA 0.808 56.818 56.048 -0.063 0.000 1.444 383 H CB 0.633 30.340 29.762 -0.092 0.000 1.500 383 H HN 0.131 nan 8.280 nan 0.000 0.552 384 E N 5.471 125.483 120.200 -0.313 0.000 2.031 384 E HA -0.112 4.236 4.350 -0.003 0.000 0.193 384 E C -0.703 175.812 176.600 -0.143 0.000 0.994 384 E CA 1.334 57.626 56.400 -0.180 0.000 0.800 384 E CB -0.986 28.626 29.700 -0.147 0.000 0.752 384 E HN 0.680 nan 8.360 nan 0.000 0.447 385 P HA -0.124 nan 4.420 nan 0.000 0.216 385 P C 1.375 178.698 177.300 0.039 0.000 1.150 385 P CA 1.693 64.757 63.100 -0.061 0.000 0.843 385 P CB -0.141 31.552 31.700 -0.011 0.000 0.787 386 T N -0.831 113.803 114.554 0.133 0.000 2.737 386 T HA -0.096 4.252 4.350 -0.003 0.000 0.265 386 T C 1.856 176.643 174.700 0.144 0.000 1.038 386 T CA 1.308 63.514 62.100 0.177 0.000 1.144 386 T CB -1.081 67.951 68.868 0.273 0.000 0.866 386 T HN -0.127 nan 8.240 nan 0.000 0.434 387 V N 2.033 122.038 119.914 0.153 0.000 2.252 387 V HA -0.279 3.839 4.120 -0.003 0.000 0.249 387 V C 2.481 178.640 176.094 0.108 0.000 1.056 387 V CA 1.766 64.180 62.300 0.191 0.000 1.022 387 V CB -0.620 31.239 31.823 0.060 0.000 0.641 387 V HN 0.513 nan 8.190 nan 0.000 0.445 388 K N 0.427 120.851 120.400 0.040 0.000 2.020 388 K HA -0.245 4.073 4.320 -0.003 0.000 0.212 388 K C 2.346 178.939 176.600 -0.011 0.000 1.050 388 K CA 1.806 58.097 56.287 0.007 0.000 0.929 388 K CB -0.638 31.855 32.500 -0.012 0.000 0.714 388 K HN 0.486 nan 8.250 nan 0.000 0.443 389 A N 1.358 124.170 122.820 -0.013 0.000 1.865 389 A HA -0.155 4.163 4.320 -0.003 0.000 0.217 389 A C 2.504 180.038 177.584 -0.083 0.000 1.191 389 A CA 1.781 53.788 52.037 -0.049 0.000 0.623 389 A CB -0.922 18.054 19.000 -0.039 0.000 0.826 389 A HN 0.101 nan 8.150 nan 0.000 0.444 390 V N 0.679 120.543 119.914 -0.084 0.000 2.282 390 V HA -0.297 3.821 4.120 -0.003 0.000 0.249 390 V C 2.204 178.212 176.094 -0.144 0.000 1.057 390 V CA 2.535 64.729 62.300 -0.178 0.000 1.032 390 V CB -0.833 30.799 31.823 -0.319 0.000 0.645 390 V HN 0.527 nan 8.190 nan 0.000 0.447 391 D N -0.550 119.815 120.400 -0.059 0.000 2.178 391 D HA -0.109 4.529 4.640 -0.003 0.000 0.202 391 D C 1.904 178.166 176.300 -0.063 0.000 0.974 391 D CA 0.898 54.873 54.000 -0.042 0.000 0.841 391 D CB -0.278 40.527 40.800 0.007 0.000 0.953 391 D HN 0.385 nan 8.370 nan 0.000 0.478 392 L N 0.367 121.549 121.223 -0.068 0.000 2.042 392 L HA -0.155 4.183 4.340 -0.003 0.000 0.210 392 L C 2.062 178.872 176.870 -0.100 0.000 1.076 392 L CA 1.407 56.200 54.840 -0.079 0.000 0.749 392 L CB -0.364 41.646 42.059 -0.082 0.000 0.893 392 L HN -0.123 nan 8.230 nan 0.000 0.432 393 V N -0.320 119.520 119.914 -0.124 0.000 2.270 393 V HA -0.273 3.846 4.120 -0.003 0.000 0.245 393 V C 2.565 178.580 176.094 -0.132 0.000 1.043 393 V CA 1.933 64.147 62.300 -0.143 0.000 1.014 393 V CB -0.544 31.173 31.823 -0.176 0.000 0.645 393 V HN 0.442 nan 8.190 nan 0.000 0.447 394 L N -0.462 120.679 121.223 -0.136 0.000 2.043 394 L HA -0.268 4.071 4.340 -0.003 0.000 0.212 394 L C 2.595 179.412 176.870 -0.089 0.000 1.075 394 L CA 1.933 56.702 54.840 -0.118 0.000 0.752 394 L CB -0.670 41.318 42.059 -0.118 0.000 0.891 394 L HN 0.317 nan 8.230 nan 0.000 0.432 395 K N -0.670 119.683 120.400 -0.078 0.000 2.031 395 K HA -0.099 4.219 4.320 -0.003 0.000 0.205 395 K C 2.106 178.664 176.600 -0.070 0.000 1.049 395 K CA 1.607 57.856 56.287 -0.064 0.000 0.939 395 K CB -0.088 32.379 32.500 -0.054 0.000 0.717 395 K HN 0.195 nan 8.250 nan 0.000 0.438 396 T N 1.673 116.179 114.554 -0.080 0.000 2.759 396 T HA -0.124 4.224 4.350 -0.003 0.000 0.269 396 T C 1.604 176.249 174.700 -0.090 0.000 1.042 396 T CA 1.123 63.172 62.100 -0.084 0.000 1.140 396 T CB -0.033 68.778 68.868 -0.094 0.000 0.864 396 T HN 0.134 nan 8.240 nan 0.000 0.455 397 L N -0.153 121.015 121.223 -0.092 0.000 2.477 397 L HA 0.278 4.617 4.340 -0.003 0.000 0.220 397 L C 1.596 178.421 176.870 -0.076 0.000 1.106 397 L CA 0.171 54.957 54.840 -0.090 0.000 0.851 397 L CB -0.398 41.608 42.059 -0.088 0.000 0.994 397 L HN 0.427 nan 8.230 nan 0.000 0.462 398 G N 1.005 109.764 108.800 -0.069 0.000 2.351 398 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.297 398 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.297 398 G C 0.521 175.391 174.900 -0.049 0.000 1.054 398 G CA 0.469 45.535 45.100 -0.056 0.000 1.123 398 G HN 0.268 nan 8.290 nan 0.000 0.512 399 V N -2.769 117.112 119.914 -0.055 0.000 3.029 399 V HA 0.873 4.991 4.120 -0.003 0.000 0.230 399 V C 1.625 177.690 176.094 -0.048 0.000 1.254 399 V CA 1.013 63.283 62.300 -0.049 0.000 1.276 399 V CB 0.110 31.900 31.823 -0.055 0.000 1.080 399 V HN 2.443 nan 8.190 nan 0.000 0.495 400 G N 1.133 109.893 108.800 -0.066 0.000 2.619 400 G HA2 -0.013 3.945 3.960 -0.003 0.000 0.686 400 G HA3 -0.013 3.945 3.960 -0.003 0.000 0.686 400 G C -1.738 173.103 174.900 -0.098 0.000 1.256 400 G CA -0.144 44.919 45.100 -0.061 0.000 0.826 400 G HN 0.357 nan 8.290 nan 0.000 0.619 401 P HA -0.077 nan 4.420 nan 0.000 0.218 401 P C 1.257 178.399 177.300 -0.264 0.000 1.148 401 P CA 1.679 64.672 63.100 -0.178 0.000 0.822 401 P CB 0.141 31.809 31.700 -0.054 0.000 0.784 402 E N -0.129 120.003 120.200 -0.114 0.000 2.204 402 E HA -0.076 4.272 4.350 -0.003 0.000 0.194 402 E C 2.098 178.638 176.600 -0.102 0.000 0.989 402 E CA 0.816 57.194 56.400 -0.038 0.000 0.824 402 E CB -0.441 29.326 29.700 0.111 0.000 0.756 402 E HN 0.168 nan 8.360 nan 0.000 0.477 403 A N 0.523 123.273 122.820 -0.117 0.000 2.186 403 A HA -0.137 4.181 4.320 -0.003 0.000 0.219 403 A C 1.924 179.413 177.584 -0.158 0.000 1.159 403 A CA 0.822 52.805 52.037 -0.089 0.000 0.680 403 A CB -0.401 18.554 19.000 -0.076 0.000 0.787 403 A HN 0.169 nan 8.150 nan 0.000 0.467 404 L N -1.932 119.075 121.223 -0.359 0.000 2.313 404 L HA 0.044 4.382 4.340 -0.003 0.000 0.214 404 L C 0.112 176.769 176.870 -0.354 0.000 1.119 404 L CA 0.070 54.649 54.840 -0.436 0.000 0.809 404 L CB -0.219 41.456 42.059 -0.640 0.000 0.933 404 L HN 0.319 nan 8.230 nan 0.000 0.449 405 F N 1.064 120.994 119.950 -0.033 0.000 2.661 405 F HA 0.285 4.811 4.527 -0.002 0.000 0.356 405 F C 0.748 176.592 175.800 0.075 0.000 1.244 405 F CA -0.524 57.503 58.000 0.044 0.000 1.290 405 F CB -0.760 38.294 39.000 0.090 0.000 1.677 405 F HN -0.012 nan 8.300 nan 0.000 0.649 406 S N -1.527 114.292 115.700 0.198 0.000 2.627 406 S HA 0.230 4.698 4.470 -0.003 0.000 0.268 406 S C 0.416 175.113 174.600 0.161 0.000 1.130 406 S CA -0.652 57.654 58.200 0.177 0.000 0.819 406 S CB 1.035 64.325 63.200 0.150 0.000 1.100 406 S HN 0.026 nan 8.310 nan 0.000 0.465 407 T N 1.145 115.844 114.554 0.241 0.000 2.788 407 T HA -0.050 4.299 4.350 -0.003 0.000 0.268 407 T C 1.763 176.613 174.700 0.250 0.000 1.044 407 T CA 1.770 64.039 62.100 0.282 0.000 1.139 407 T CB -0.596 68.573 68.868 0.501 0.000 0.867 407 T HN 0.545 nan 8.240 nan 0.000 0.454 408 L N 1.376 122.752 121.223 0.256 0.000 2.017 408 L HA 0.087 4.425 4.340 -0.003 0.000 0.208 408 L C 2.540 179.418 176.870 0.014 0.000 1.073 408 L CA 2.100 57.015 54.840 0.125 0.000 0.745 408 L CB -1.180 40.967 42.059 0.146 0.000 0.894 408 L HN 0.275 nan 8.230 nan 0.000 0.432 409 G N -1.209 107.588 108.800 -0.005 0.000 2.408 409 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.217 409 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.217 409 G C 1.807 176.645 174.900 -0.103 0.000 1.150 409 G CA 0.661 45.705 45.100 -0.095 0.000 0.776 409 G HN 0.387 nan 8.290 nan 0.000 0.542 410 R N -0.270 120.195 120.500 -0.059 0.000 2.105 410 R HA -0.083 4.255 4.340 -0.003 0.000 0.239 410 R C 2.529 178.786 176.300 -0.073 0.000 1.135 410 R CA 1.895 57.939 56.100 -0.094 0.000 0.967 410 R CB -0.289 29.928 30.300 -0.138 0.000 0.861 410 R HN 0.335 nan 8.270 nan 0.000 0.442 411 T N -0.202 114.353 114.554 0.002 0.000 2.896 411 T HA 0.039 4.387 4.350 -0.003 0.000 0.263 411 T C 1.667 176.333 174.700 -0.056 0.000 1.050 411 T CA 0.965 63.102 62.100 0.062 0.000 1.140 411 T CB -0.007 68.951 68.868 0.151 0.000 0.877 411 T HN 0.397 nan 8.240 nan 0.000 0.457 412 A N 1.565 124.314 122.820 -0.119 0.000 1.897 412 A HA 0.275 4.593 4.320 -0.003 0.000 0.215 412 A C 2.640 180.101 177.584 -0.205 0.000 1.181 412 A CA 1.573 53.499 52.037 -0.186 0.000 0.620 412 A CB -1.086 17.803 19.000 -0.185 0.000 0.821 412 A HN 0.466 nan 8.150 nan 0.000 0.443 413 A N -0.005 122.702 122.820 -0.187 0.000 1.948 413 A HA -0.229 4.089 4.320 -0.003 0.000 0.220 413 A C 2.218 179.682 177.584 -0.201 0.000 1.177 413 A CA 1.990 53.913 52.037 -0.191 0.000 0.636 413 A CB -0.530 18.359 19.000 -0.185 0.000 0.815 413 A HN 0.591 nan 8.150 nan 0.000 0.449 414 R N -0.612 119.753 120.500 -0.225 0.000 2.083 414 R HA -0.107 4.231 4.340 -0.003 0.000 0.237 414 R C 2.294 178.419 176.300 -0.291 0.000 1.137 414 R CA 1.776 57.664 56.100 -0.353 0.000 0.951 414 R CB -0.844 29.276 30.300 -0.301 0.000 0.851 414 R HN 0.429 nan 8.270 nan 0.000 0.434 415 G N 1.171 109.808 108.800 -0.272 0.000 2.476 415 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.218 415 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.218 415 G C 1.496 176.219 174.900 -0.294 0.000 1.164 415 G CA 1.189 46.001 45.100 -0.480 0.000 0.768 415 G HN 0.322 nan 8.290 nan 0.000 0.560 416 I N 0.424 120.864 120.570 -0.216 0.000 2.226 416 I HA -0.242 3.926 4.170 -0.003 0.000 0.245 416 I C 2.881 178.996 176.117 -0.003 0.000 1.100 416 I CA 1.721 62.951 61.300 -0.118 0.000 1.374 416 I CB -0.315 37.611 38.000 -0.122 0.000 1.057 416 I HN 0.318 nan 8.210 nan 0.000 0.413 417 Q N 0.249 120.057 119.800 0.013 0.000 2.124 417 Q HA -0.273 4.065 4.340 -0.003 0.000 0.202 417 Q C 2.521 178.731 176.000 0.350 0.000 0.977 417 Q CA 2.112 58.018 55.803 0.172 0.000 0.850 417 Q CB -0.263 28.548 28.738 0.122 0.000 0.901 417 Q HN 0.610 nan 8.270 nan 0.000 0.429 418 C N -0.044 119.451 119.300 0.325 0.000 2.432 418 C HA -0.138 4.320 4.460 -0.003 0.000 0.277 418 C C 2.566 177.722 174.990 0.276 0.000 1.249 418 C CA 0.940 60.217 59.018 0.431 0.000 1.725 418 C CB -1.200 26.805 27.740 0.442 0.000 2.028 418 C HN 0.735 nan 8.230 nan 0.000 0.477 419 L N 1.550 122.852 121.223 0.131 0.000 1.989 419 L HA -0.095 4.243 4.340 -0.003 0.000 0.211 419 L C 2.904 179.848 176.870 0.124 0.000 1.071 419 L CA 3.134 58.020 54.840 0.076 0.000 0.749 419 L CB -1.205 40.845 42.059 -0.015 0.000 0.890 419 L HN 0.599 nan 8.230 nan 0.000 0.431 420 T N -2.988 111.670 114.554 0.174 0.000 2.821 420 T HA -0.067 4.281 4.350 -0.003 0.000 0.267 420 T C 1.904 176.760 174.700 0.259 0.000 1.046 420 T CA 0.960 63.203 62.100 0.239 0.000 1.139 420 T CB -0.923 68.122 68.868 0.295 0.000 0.871 420 T HN 0.362 nan 8.240 nan 0.000 0.454 421 A N 2.171 125.157 122.820 0.277 0.000 1.877 421 A HA 0.292 4.610 4.320 -0.003 0.000 0.216 421 A C 2.857 180.424 177.584 -0.027 0.000 1.186 421 A CA 1.968 54.063 52.037 0.097 0.000 0.620 421 A CB -1.479 17.651 19.000 0.217 0.000 0.822 421 A HN 0.733 nan 8.150 nan 0.000 0.443 422 A N -0.644 122.252 122.820 0.126 0.000 1.940 422 A HA -0.242 4.076 4.320 -0.003 0.000 0.219 422 A C 2.111 179.758 177.584 0.104 0.000 1.176 422 A CA 1.779 53.918 52.037 0.171 0.000 0.631 422 A CB -0.584 18.525 19.000 0.182 0.000 0.814 422 A HN 0.692 nan 8.150 nan 0.000 0.446 423 Q N -1.383 118.421 119.800 0.006 0.000 2.123 423 Q HA -0.166 4.172 4.340 -0.003 0.000 0.199 423 Q C 1.991 177.841 176.000 -0.250 0.000 0.966 423 Q CA 1.441 57.212 55.803 -0.053 0.000 0.845 423 Q CB -0.089 28.634 28.738 -0.025 0.000 0.907 423 Q HN 0.708 nan 8.270 nan 0.000 0.439 424 E N 0.344 120.235 120.200 -0.515 0.000 2.285 424 E HA -0.072 4.276 4.350 -0.003 0.000 0.194 424 E C 1.750 177.447 176.600 -1.504 0.000 0.997 424 E CA 0.244 56.000 56.400 -1.074 0.000 0.845 424 E CB 0.103 28.822 29.700 -1.635 0.000 0.782 424 E HN 0.055 nan 8.360 nan 0.000 0.491 425 V N 1.018 120.255 119.914 -1.128 0.000 2.370 425 V HA -0.311 3.807 4.120 -0.003 0.000 0.252 425 V C 2.281 177.946 176.094 -0.716 0.000 1.068 425 V CA 2.266 64.020 62.300 -0.910 0.000 1.061 425 V CB -0.455 31.026 31.823 -0.569 0.000 0.656 425 V HN 0.403 nan 8.190 nan 0.000 0.455 426 E N -0.391 119.492 120.200 -0.529 0.000 2.118 426 E HA -0.198 4.150 4.350 -0.003 0.000 0.195 426 E C 2.188 178.610 176.600 -0.296 0.000 0.992 426 E CA 1.615 57.847 56.400 -0.280 0.000 0.804 426 E CB -0.002 29.654 29.700 -0.074 0.000 0.741 426 E HN 0.504 nan 8.360 nan 0.000 0.458 427 V N 0.272 119.899 119.914 -0.477 0.000 2.307 427 V HA -0.230 3.888 4.120 -0.003 0.000 0.245 427 V C 2.040 178.000 176.094 -0.224 0.000 1.045 427 V CA 1.553 63.629 62.300 -0.373 0.000 1.024 427 V CB -0.596 30.951 31.823 -0.459 0.000 0.651 427 V HN 0.446 nan 8.190 nan 0.000 0.449 428 W N -0.651 120.524 121.300 -0.210 0.000 2.381 428 W HA -0.057 4.601 4.660 -0.003 0.000 0.301 428 W C 2.240 178.639 176.519 -0.199 0.000 1.205 428 W CA 0.475 57.696 57.345 -0.207 0.000 1.285 428 W CB -1.414 27.893 29.460 -0.255 0.000 1.133 428 W HN 0.251 nan 8.180 nan 0.000 0.521 429 L N 1.254 122.457 121.223 -0.032 0.000 2.012 429 L HA -0.207 4.131 4.340 -0.003 0.000 0.210 429 L C 1.827 178.686 176.870 -0.019 0.000 1.073 429 L CA 2.148 56.953 54.840 -0.058 0.000 0.748 429 L CB -1.043 40.976 42.059 -0.065 0.000 0.891 429 L HN -0.229 nan 8.230 nan 0.000 0.431 430 D N -0.767 119.615 120.400 -0.030 0.000 2.178 430 D HA -0.189 4.449 4.640 -0.003 0.000 0.202 430 D C 2.172 178.473 176.300 0.002 0.000 0.974 430 D CA 1.003 54.998 54.000 -0.010 0.000 0.841 430 D CB 0.035 40.822 40.800 -0.022 0.000 0.953 430 D HN 0.338 nan 8.370 nan 0.000 0.478 431 K N -0.016 120.389 120.400 0.008 0.000 2.031 431 K HA -0.097 4.221 4.320 -0.003 0.000 0.205 431 K C 2.057 178.663 176.600 0.010 0.000 1.049 431 K CA 0.356 56.654 56.287 0.018 0.000 0.939 431 K CB -0.175 32.349 32.500 0.041 0.000 0.717 431 K HN -0.034 nan 8.250 nan 0.000 0.438 432 L N 2.167 123.387 121.223 -0.004 0.000 1.971 432 L HA -0.261 4.077 4.340 -0.003 0.000 0.215 432 L C 2.202 179.078 176.870 0.010 0.000 1.072 432 L CA 2.065 56.894 54.840 -0.019 0.000 0.758 432 L CB -0.671 41.343 42.059 -0.075 0.000 0.889 432 L HN 0.307 nan 8.230 nan 0.000 0.433 433 E N -0.865 119.347 120.200 0.020 0.000 2.049 433 E HA -0.302 4.046 4.350 -0.003 0.000 0.198 433 E C 2.076 178.694 176.600 0.029 0.000 1.007 433 E CA 1.459 57.879 56.400 0.034 0.000 0.809 433 E CB -0.287 29.436 29.700 0.039 0.000 0.749 433 E HN 0.637 nan 8.360 nan 0.000 0.450 434 A N 1.250 124.083 122.820 0.022 0.000 1.892 434 A HA -0.280 4.038 4.320 -0.003 0.000 0.218 434 A C 1.969 179.566 177.584 0.022 0.000 1.188 434 A CA 1.948 53.997 52.037 0.020 0.000 0.631 434 A CB -0.868 18.142 19.000 0.016 0.000 0.822 434 A HN 0.302 nan 8.150 nan 0.000 0.447 435 N N 0.066 118.779 118.700 0.021 0.000 2.036 435 N HA -0.147 4.591 4.740 -0.003 0.000 0.195 435 N C 1.616 177.145 175.510 0.032 0.000 1.037 435 N CA 1.776 54.841 53.050 0.024 0.000 0.855 435 N CB -0.719 37.780 38.487 0.021 0.000 1.033 435 N HN 0.253 nan 8.380 nan 0.000 0.423 436 V N 0.622 120.559 119.914 0.037 0.000 2.626 436 V HA -0.138 3.980 4.120 -0.003 0.000 0.252 436 V C 2.122 178.239 176.094 0.039 0.000 1.067 436 V CA 1.252 63.580 62.300 0.047 0.000 1.081 436 V CB -0.316 31.540 31.823 0.056 0.000 0.686 436 V HN 0.174 nan 8.190 nan 0.000 0.468 437 K N 0.858 121.277 120.400 0.033 0.000 2.155 437 K HA 0.126 4.444 4.320 -0.003 0.000 0.203 437 K C 1.760 178.374 176.600 0.024 0.000 1.052 437 K CA 1.061 57.365 56.287 0.028 0.000 0.948 437 K CB -0.418 32.096 32.500 0.025 0.000 0.728 437 K HN 0.437 nan 8.250 nan 0.000 0.448 438 A N -0.446 122.388 122.820 0.024 0.000 2.359 438 A HA 0.361 4.679 4.320 -0.003 0.000 0.240 438 A C 1.101 178.699 177.584 0.024 0.000 1.306 438 A CA 0.524 52.574 52.037 0.022 0.000 0.898 438 A CB -0.912 18.101 19.000 0.020 0.000 0.956 438 A HN 0.350 nan 8.150 nan 0.000 0.497 439 G N -0.207 108.609 108.800 0.027 0.000 2.155 439 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.257 439 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.257 439 G C 0.181 175.102 174.900 0.035 0.000 0.983 439 G CA 0.685 45.802 45.100 0.028 0.000 0.676 439 G HN 0.598 nan 8.290 nan 0.000 0.528 440 K N 1.139 121.562 120.400 0.039 0.000 2.231 440 K HA 0.395 4.713 4.320 -0.003 0.000 0.275 440 K C -0.015 176.624 176.600 0.065 0.000 1.105 440 K CA 0.142 56.457 56.287 0.046 0.000 0.931 440 K CB 0.595 33.117 32.500 0.037 0.000 1.296 440 K HN 0.363 nan 8.250 nan 0.000 0.446 441 D N 0.482 120.934 120.400 0.087 0.000 2.571 441 D HA 0.034 4.672 4.640 -0.003 0.000 0.239 441 D C -0.484 175.942 176.300 0.210 0.000 1.267 441 D CA -0.419 53.663 54.000 0.137 0.000 0.823 441 D CB 0.198 41.082 40.800 0.140 0.000 1.056 441 D HN 0.118 nan 8.370 nan 0.000 0.494 442 D N 0.736 121.233 120.400 0.163 0.000 2.389 442 D HA 0.188 4.826 4.640 -0.003 0.000 0.247 442 D C 1.066 177.470 176.300 0.173 0.000 1.128 442 D CA -0.061 54.060 54.000 0.201 0.000 0.884 442 D CB 1.999 42.878 40.800 0.133 0.000 1.194 442 D HN 0.145 nan 8.370 nan 0.000 0.441 443 L N 1.189 122.538 121.223 0.209 0.000 3.174 443 L HA 0.200 4.538 4.340 -0.003 0.000 0.283 443 L C -0.559 176.399 176.870 0.146 0.000 1.187 443 L CA -0.263 54.621 54.840 0.074 0.000 1.018 443 L CB 0.530 42.499 42.059 -0.150 0.000 1.433 443 L HN 0.351 nan 8.230 nan 0.000 0.593 444 Y N 0.101 120.446 120.300 0.075 0.000 2.457 444 Y HA 0.527 5.075 4.550 -0.003 0.000 0.343 444 Y C -0.784 175.176 175.900 0.099 0.000 0.994 444 Y CA -0.652 57.499 58.100 0.086 0.000 1.031 444 Y CB 2.064 40.601 38.460 0.128 0.000 1.246 444 Y HN -0.256 nan 8.280 nan 0.000 0.449 445 T N 5.418 119.635 114.554 -0.561 0.000 2.812 445 T HA 0.239 4.588 4.350 -0.003 0.000 0.282 445 T C -1.256 173.172 174.700 -0.453 0.000 0.990 445 T CA -0.772 61.132 62.100 -0.326 0.000 0.960 445 T CB 0.807 69.583 68.868 -0.154 0.000 0.948 445 T HN 0.481 nan 8.240 nan 0.000 0.438 446 D N 3.110 123.435 120.400 -0.125 0.000 2.423 446 D HA 0.257 4.895 4.640 -0.003 0.000 0.238 446 D C 0.048 176.393 176.300 0.074 0.000 1.142 446 D CA 0.196 54.196 54.000 0.001 0.000 0.884 446 D CB 0.599 41.429 40.800 0.050 0.000 1.199 446 D HN 0.525 nan 8.370 nan 0.000 0.438 447 W N 0.116 121.355 121.300 -0.102 0.000 2.988 447 W HA 0.554 5.212 4.660 -0.003 0.000 0.355 447 W C -1.382 175.072 176.519 -0.109 0.000 1.233 447 W CA -0.821 56.455 57.345 -0.114 0.000 1.176 447 W CB 1.110 30.475 29.460 -0.158 0.000 1.477 447 W HN 0.194 nan 8.180 nan 0.000 0.582 448 Q N 0.192 120.087 119.800 0.158 0.000 2.435 448 Q HA 0.420 4.758 4.340 -0.003 0.000 0.282 448 Q C -1.931 174.198 176.000 0.216 0.000 1.020 448 Q CA -0.781 55.002 55.803 -0.032 0.000 0.820 448 Q CB 1.920 30.633 28.738 -0.042 0.000 1.436 448 Q HN 0.325 nan 8.270 nan 0.000 0.395 449 Y N 2.087 122.546 120.300 0.264 0.000 2.442 449 Y HA 0.337 4.885 4.550 -0.003 0.000 0.330 449 Y C -1.597 174.385 175.900 0.137 0.000 1.129 449 Y CA -1.279 56.972 58.100 0.251 0.000 1.365 449 Y CB 0.149 38.732 38.460 0.204 0.000 1.233 449 Y HN 0.453 nan 8.280 nan 0.000 0.529 450 P HA 0.084 nan 4.420 nan 0.000 0.272 450 P C 0.825 178.210 177.300 0.142 0.000 1.230 450 P CA -0.116 63.083 63.100 0.166 0.000 0.788 450 P CB 0.740 32.514 31.700 0.124 0.000 0.949 451 T N -0.479 114.126 114.554 0.085 0.000 2.685 451 T HA -0.178 4.170 4.350 -0.003 0.000 0.268 451 T C 0.584 175.303 174.700 0.031 0.000 1.034 451 T CA 1.636 63.767 62.100 0.051 0.000 1.149 451 T CB -0.380 68.507 68.868 0.032 0.000 0.860 451 T HN 0.730 nan 8.240 nan 0.000 0.449 452 E N -0.132 120.087 120.200 0.032 0.000 2.354 452 E HA 0.502 4.850 4.350 -0.003 0.000 0.283 452 E C -1.292 175.317 176.600 0.014 0.000 0.938 452 E CA -0.833 55.574 56.400 0.011 0.000 0.777 452 E CB 1.903 31.599 29.700 -0.007 0.000 1.222 452 E HN 0.233 nan 8.360 nan 0.000 0.423 453 S N 1.823 117.528 115.700 0.007 0.000 2.655 453 S HA 0.466 4.934 4.470 -0.003 0.000 0.266 453 S C -1.378 173.201 174.600 -0.034 0.000 1.149 453 S CA -0.969 57.227 58.200 -0.007 0.000 0.818 453 S CB 1.467 64.688 63.200 0.035 0.000 1.130 453 S HN 0.826 nan 8.310 nan 0.000 0.476 454 Q N -0.048 119.709 119.800 -0.071 0.000 2.421 454 Q HA 0.793 5.131 4.340 -0.003 0.000 0.280 454 Q C -0.643 175.362 176.000 0.009 0.000 1.085 454 Q CA -1.240 54.504 55.803 -0.098 0.000 0.807 454 Q CB 2.001 30.476 28.738 -0.438 0.000 1.405 454 Q HN 1.256 nan 8.270 nan 0.000 0.419 455 G N 0.318 109.197 108.800 0.131 0.000 2.718 455 G HA2 0.549 4.507 3.960 -0.003 0.000 0.295 455 G HA3 0.549 4.507 3.960 -0.003 0.000 0.295 455 G C -1.913 172.974 174.900 -0.022 0.000 1.421 455 G CA -0.535 44.613 45.100 0.080 0.000 0.902 455 G HN 0.560 nan 8.290 nan 0.000 0.501 456 V N -0.031 119.722 119.914 -0.267 0.000 2.823 456 V HA 0.961 5.079 4.120 -0.003 0.000 0.312 456 V C 0.108 175.707 176.094 -0.826 0.000 1.072 456 V CA 0.039 61.853 62.300 -0.810 0.000 0.937 456 V CB 2.133 33.109 31.823 -1.412 0.000 1.013 456 V HN 1.398 nan 8.190 nan 0.000 0.430 457 G N 4.343 112.567 108.800 -0.961 0.000 2.590 457 G HA2 0.684 4.642 3.960 -0.003 0.000 0.310 457 G HA3 0.684 4.642 3.960 -0.003 0.000 0.310 457 G C -1.629 172.752 174.900 -0.865 0.000 1.347 457 G CA -0.402 44.257 45.100 -0.736 0.000 0.963 457 G HN 0.472 nan 8.290 nan 0.000 0.494 458 F N 1.324 121.084 119.950 -0.317 0.000 2.458 458 F HA 0.646 5.171 4.527 -0.003 0.000 0.336 458 F C 0.070 175.713 175.800 -0.262 0.000 1.114 458 F CA -0.901 56.950 58.000 -0.249 0.000 0.987 458 F CB 2.704 41.606 39.000 -0.163 0.000 1.130 458 F HN 0.228 nan 8.300 nan 0.000 0.458 459 V N 2.924 122.796 119.914 -0.070 0.000 2.668 459 V HA 0.256 4.374 4.120 -0.003 0.000 0.304 459 V C -0.611 175.404 176.094 -0.132 0.000 1.071 459 V CA -1.171 61.029 62.300 -0.168 0.000 0.894 459 V CB 2.005 33.671 31.823 -0.261 0.000 1.008 459 V HN 0.770 nan 8.190 nan 0.000 0.425 460 N N 3.249 121.859 118.700 -0.150 0.000 2.521 460 N HA 0.479 5.217 4.740 -0.003 0.000 0.236 460 N C 0.124 175.631 175.510 -0.005 0.000 1.067 460 N CA -0.109 52.884 53.050 -0.096 0.000 0.939 460 N CB 1.095 39.526 38.487 -0.095 0.000 1.201 460 N HN 0.893 nan 8.380 nan 0.000 0.511 461 A N 4.282 127.085 122.820 -0.028 0.000 2.280 461 A HA 0.337 4.655 4.320 -0.003 0.000 0.268 461 A C -1.387 176.156 177.584 -0.068 0.000 1.111 461 A CA -1.136 50.901 52.037 0.000 0.000 0.814 461 A CB -0.008 18.958 19.000 -0.056 0.000 1.093 461 A HN 0.477 nan 8.150 nan 0.000 0.498 462 P HA -0.100 nan 4.420 nan 0.000 0.219 462 P C 1.039 178.325 177.300 -0.025 0.000 1.146 462 P CA 1.350 64.266 63.100 -0.308 0.000 0.808 462 P CB 0.108 31.605 31.700 -0.339 0.000 0.779 463 R N -1.841 118.658 120.500 -0.001 0.000 2.312 463 R HA 0.389 4.727 4.340 -0.003 0.000 0.205 463 R C 1.038 177.362 176.300 0.040 0.000 0.904 463 R CA 0.497 56.622 56.100 0.041 0.000 1.052 463 R CB 0.344 30.692 30.300 0.081 0.000 1.014 463 R HN 0.210 nan 8.270 nan 0.000 0.503 464 G N 0.147 108.948 108.800 0.001 0.000 2.293 464 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.282 464 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.282 464 G C -1.164 173.701 174.900 -0.059 0.000 1.299 464 G CA -0.873 44.208 45.100 -0.033 0.000 1.018 464 G HN -0.035 nan 8.290 nan 0.000 0.478 465 M N 0.931 120.446 119.600 -0.142 0.000 2.356 465 M HA 0.412 4.890 4.480 -0.003 0.000 0.348 465 M C -0.692 175.625 176.300 0.028 0.000 1.595 465 M CA -0.108 55.094 55.300 -0.163 0.000 1.095 465 M CB -0.077 32.282 32.600 -0.402 0.000 1.963 465 M HN 0.720 nan 8.290 nan 0.000 0.459 466 L N 6.672 127.921 121.223 0.043 0.000 2.322 466 L HA 0.593 4.931 4.340 -0.003 0.000 0.281 466 L C -0.845 176.096 176.870 0.119 0.000 1.014 466 L CA 0.054 54.955 54.840 0.102 0.000 0.815 466 L CB 1.882 43.910 42.059 -0.051 0.000 1.247 466 L HN 0.717 nan 8.230 nan 0.000 0.421 467 S N 2.575 118.414 115.700 0.231 0.000 2.538 467 S HA 0.616 5.084 4.470 -0.003 0.000 0.288 467 S C -0.867 173.811 174.600 0.131 0.000 1.108 467 S CA -0.723 57.486 58.200 0.015 0.000 0.971 467 S CB 1.040 64.327 63.200 0.146 0.000 1.041 467 S HN 0.761 nan 8.310 nan 0.000 0.483 468 H N 0.780 119.580 119.070 -0.450 0.000 2.489 468 H HA 0.429 4.983 4.556 -0.003 0.000 0.343 468 H C -1.517 173.391 175.328 -0.701 0.000 1.086 468 H CA -0.684 55.195 56.048 -0.282 0.000 1.198 468 H CB 1.224 30.918 29.762 -0.112 0.000 1.490 468 H HN 0.620 nan 8.280 nan 0.000 0.504 469 W N 4.391 125.410 121.300 -0.468 0.000 2.619 469 W HA 0.457 5.115 4.660 -0.003 0.000 0.327 469 W C -0.609 175.549 176.519 -0.602 0.000 1.027 469 W CA -0.627 56.419 57.345 -0.497 0.000 1.233 469 W CB 1.030 30.194 29.460 -0.493 0.000 1.370 469 W HN 0.328 nan 8.180 nan 0.000 0.453 470 I N 3.426 123.855 120.570 -0.236 0.000 2.474 470 I HA 0.671 4.839 4.170 -0.003 0.000 0.294 470 I C -1.244 174.913 176.117 0.066 0.000 1.005 470 I CA -1.083 60.073 61.300 -0.240 0.000 1.113 470 I CB 1.365 39.169 38.000 -0.326 0.000 1.289 470 I HN 0.115 nan 8.210 nan 0.000 0.436 471 V N 6.963 126.914 119.914 0.061 0.000 2.384 471 V HA 0.435 4.554 4.120 -0.003 0.000 0.287 471 V C -0.621 175.489 176.094 0.026 0.000 1.020 471 V CA -0.448 61.871 62.300 0.032 0.000 0.850 471 V CB 1.501 33.339 31.823 0.025 0.000 0.987 471 V HN 0.811 nan 8.190 nan 0.000 0.436 472 Q N 4.226 124.031 119.800 0.009 0.000 2.375 472 Q HA 0.793 5.131 4.340 -0.003 0.000 0.271 472 Q C -0.829 175.152 176.000 -0.031 0.000 1.074 472 Q CA -0.824 54.974 55.803 -0.007 0.000 0.808 472 Q CB 2.439 31.176 28.738 -0.002 0.000 1.327 472 Q HN 0.646 nan 8.270 nan 0.000 0.441 473 R N 0.896 121.363 120.500 -0.055 0.000 2.621 473 R HA 0.585 4.923 4.340 -0.003 0.000 0.284 473 R C -0.150 176.098 176.300 -0.088 0.000 0.998 473 R CA 0.053 56.120 56.100 -0.054 0.000 0.895 473 R CB 1.421 31.700 30.300 -0.034 0.000 1.195 473 R HN 1.198 nan 8.270 nan 0.000 0.450 474 G N 2.064 110.816 108.800 -0.079 0.000 2.283 474 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.280 474 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.280 474 G C 0.748 175.535 174.900 -0.188 0.000 1.029 474 G CA 0.752 45.800 45.100 -0.087 0.000 0.840 474 G HN 1.534 nan 8.290 nan 0.000 0.505 475 G N -1.678 106.875 108.800 -0.410 0.000 2.198 475 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.257 475 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.257 475 G C 0.165 174.795 174.900 -0.450 0.000 1.042 475 G CA 1.071 45.641 45.100 -0.884 0.000 0.791 475 G HN 0.998 nan 8.290 nan 0.000 0.502 476 K N -0.494 119.753 120.400 -0.256 0.000 2.426 476 K HA 0.505 4.823 4.320 -0.003 0.000 0.251 476 K C 0.193 176.757 176.600 -0.059 0.000 0.941 476 K CA -1.068 55.150 56.287 -0.115 0.000 0.808 476 K CB 2.146 34.602 32.500 -0.073 0.000 1.265 476 K HN 0.148 nan 8.250 nan 0.000 0.432 477 I N 3.104 123.669 120.570 -0.008 0.000 2.505 477 I HA -0.069 4.100 4.170 -0.003 0.000 0.287 477 I C 1.499 177.633 176.117 0.029 0.000 1.104 477 I CA 0.311 61.639 61.300 0.047 0.000 1.387 477 I CB 0.510 38.559 38.000 0.083 0.000 1.404 477 I HN 0.450 nan 8.210 nan 0.000 0.528 478 E N 3.899 124.119 120.200 0.034 0.000 2.099 478 E HA 0.083 4.432 4.350 -0.003 0.000 0.191 478 E C 0.133 176.758 176.600 0.041 0.000 0.962 478 E CA 0.766 57.179 56.400 0.022 0.000 0.826 478 E CB 0.154 29.859 29.700 0.007 0.000 0.788 478 E HN 0.512 nan 8.360 nan 0.000 0.461 479 N N -0.678 118.063 118.700 0.069 0.000 2.287 479 N HA 0.252 4.990 4.740 -0.003 0.000 0.289 479 N C -2.059 173.541 175.510 0.149 0.000 1.066 479 N CA -0.511 52.593 53.050 0.090 0.000 0.841 479 N CB 1.271 39.794 38.487 0.061 0.000 1.599 479 N HN -0.143 nan 8.380 nan 0.000 0.476 480 F N 2.328 122.292 119.950 0.024 0.000 2.671 480 F HA 0.428 4.953 4.527 -0.003 0.000 0.332 480 F C -1.085 174.716 175.800 0.001 0.000 1.189 480 F CA -0.419 57.594 58.000 0.021 0.000 0.988 480 F CB 1.219 40.205 39.000 -0.024 0.000 1.258 480 F HN 0.262 nan 8.300 nan 0.000 0.471 481 Q N 6.525 126.409 119.800 0.140 0.000 2.337 481 Q HA 0.602 4.940 4.340 -0.003 0.000 0.266 481 Q C -1.141 174.929 176.000 0.116 0.000 1.023 481 Q CA -0.778 55.096 55.803 0.117 0.000 0.829 481 Q CB 3.077 31.803 28.738 -0.019 0.000 1.306 481 Q HN 0.691 nan 8.270 nan 0.000 0.449 482 L N 0.723 121.956 121.223 0.015 0.000 2.329 482 L HA 0.716 5.054 4.340 -0.003 0.000 0.279 482 L C -0.249 176.634 176.870 0.021 0.000 1.014 482 L CA -1.262 53.507 54.840 -0.117 0.000 0.814 482 L CB 1.487 43.212 42.059 -0.557 0.000 1.257 482 L HN 0.131 nan 8.230 nan 0.000 0.424 483 V N 3.659 123.696 119.914 0.205 0.000 2.349 483 V HA 0.423 4.541 4.120 -0.003 0.000 0.284 483 V C 0.017 176.321 176.094 0.350 0.000 1.014 483 V CA -0.608 61.840 62.300 0.246 0.000 0.826 483 V CB 1.869 33.848 31.823 0.259 0.000 1.009 483 V HN 0.605 nan 8.190 nan 0.000 0.431 484 V N 5.836 125.952 119.914 0.335 0.000 2.881 484 V HA 0.646 4.764 4.120 -0.003 0.000 0.316 484 V C -1.653 174.700 176.094 0.430 0.000 1.070 484 V CA -1.912 60.607 62.300 0.365 0.000 0.976 484 V CB 2.607 34.651 31.823 0.368 0.000 1.038 484 V HN 0.524 nan 8.190 nan 0.000 0.446 485 P HA -0.096 nan 4.420 nan 0.000 0.215 485 P C 1.716 179.229 177.300 0.355 0.000 1.153 485 P CA 1.793 65.104 63.100 0.351 0.000 0.853 485 P CB 0.172 31.977 31.700 0.176 0.000 0.788 486 S N -0.927 114.944 115.700 0.285 0.000 2.447 486 S HA -0.079 4.390 4.470 -0.003 0.000 0.233 486 S C 1.823 176.564 174.600 0.235 0.000 1.006 486 S CA 1.525 59.872 58.200 0.245 0.000 0.957 486 S CB -1.121 62.210 63.200 0.218 0.000 0.773 486 S HN 0.312 nan 8.310 nan 0.000 0.507 487 T N 0.718 115.427 114.554 0.258 0.000 2.746 487 T HA -0.136 4.212 4.350 -0.003 0.000 0.267 487 T C 1.314 176.075 174.700 0.102 0.000 1.039 487 T CA 1.218 63.413 62.100 0.159 0.000 1.142 487 T CB -0.357 68.587 68.868 0.126 0.000 0.866 487 T HN 0.544 nan 8.240 nan 0.000 0.444 488 W N 2.059 123.431 121.300 0.121 0.000 2.353 488 W HA -0.043 4.614 4.660 -0.004 0.000 0.319 488 W C 2.467 179.022 176.519 0.061 0.000 1.207 488 W CA 0.640 58.045 57.345 0.101 0.000 1.291 488 W CB -0.549 28.976 29.460 0.108 0.000 1.159 488 W HN 0.166 nan 8.180 nan 0.000 0.478 489 N N -0.431 118.448 118.700 0.298 0.000 2.270 489 N HA -0.043 4.696 4.740 -0.003 0.000 0.181 489 N C 1.363 176.839 175.510 -0.058 0.000 1.016 489 N CA 1.155 54.264 53.050 0.097 0.000 0.870 489 N CB -0.451 38.116 38.487 0.133 0.000 0.979 489 N HN 0.161 nan 8.380 nan 0.000 0.431 490 L N -0.523 120.717 121.223 0.029 0.000 2.858 490 L HA 0.348 4.686 4.340 -0.003 0.000 0.251 490 L C 1.161 178.057 176.870 0.044 0.000 1.149 490 L CA -0.229 54.615 54.840 0.007 0.000 0.955 490 L CB 0.521 42.609 42.059 0.050 0.000 1.289 490 L HN -0.061 nan 8.230 nan 0.000 0.542 491 G N 0.740 109.567 108.800 0.044 0.000 2.699 491 G HA2 0.273 4.232 3.960 -0.003 0.000 0.246 491 G HA3 0.273 4.232 3.960 -0.003 0.000 0.246 491 G C -2.350 172.543 174.900 -0.012 0.000 1.219 491 G CA -0.539 44.571 45.100 0.016 0.000 0.866 491 G HN -0.104 nan 8.290 nan 0.000 0.572 492 P HA 0.229 nan 4.420 nan 0.000 0.307 492 P C -0.083 177.177 177.300 -0.067 0.000 1.306 492 P CA -0.731 62.283 63.100 -0.143 0.000 0.742 492 P CB 0.813 32.113 31.700 -0.666 0.000 1.349 493 R N -1.017 119.453 120.500 -0.049 0.000 2.734 493 R HA 0.143 4.481 4.340 -0.003 0.000 0.266 493 R C 0.726 177.045 176.300 0.030 0.000 1.044 493 R CA -0.116 55.935 56.100 -0.083 0.000 1.128 493 R CB -0.429 29.685 30.300 -0.310 0.000 1.010 493 R HN 0.616 nan 8.270 nan 0.000 0.461 494 C N -0.365 118.916 119.300 -0.032 0.000 2.590 494 C HA 0.598 5.056 4.460 -0.003 0.000 0.354 494 C C 1.863 176.883 174.990 0.050 0.000 1.622 494 C CA -0.224 58.710 59.018 -0.141 0.000 2.050 494 C CB 0.219 27.629 27.740 -0.550 0.000 1.960 494 C HN 0.858 nan 8.230 nan 0.000 0.550 495 A N -0.475 122.310 122.820 -0.059 0.000 2.119 495 A HA 0.029 4.347 4.320 -0.003 0.000 0.217 495 A C 1.846 179.483 177.584 0.088 0.000 1.153 495 A CA 1.159 53.255 52.037 0.097 0.000 0.692 495 A CB -0.532 18.573 19.000 0.176 0.000 0.799 495 A HN 0.874 nan 8.150 nan 0.000 0.458 496 E N -0.953 119.252 120.200 0.009 0.000 2.479 496 E HA 0.181 4.529 4.350 -0.003 0.000 0.193 496 E C 1.222 177.844 176.600 0.037 0.000 1.049 496 E CA 0.558 56.972 56.400 0.024 0.000 0.870 496 E CB -0.318 29.378 29.700 -0.006 0.000 0.944 496 E HN 0.723 nan 8.360 nan 0.000 0.492 497 G N 2.013 110.855 108.800 0.071 0.000 2.153 497 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.252 497 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.252 497 G C 0.135 174.990 174.900 -0.076 0.000 0.994 497 G CA 0.403 45.501 45.100 -0.002 0.000 0.698 497 G HN 0.244 nan 8.290 nan 0.000 0.521 498 K N -0.144 120.218 120.400 -0.063 0.000 2.368 498 K HA 0.434 4.752 4.320 -0.003 0.000 0.282 498 K C 0.612 177.156 176.600 -0.092 0.000 1.035 498 K CA -0.712 55.534 56.287 -0.069 0.000 0.973 498 K CB 0.713 33.189 32.500 -0.039 0.000 0.957 498 K HN 0.088 nan 8.250 nan 0.000 0.474 499 L N 2.649 123.806 121.223 -0.110 0.000 2.453 499 L HA -0.013 4.325 4.340 -0.003 0.000 0.272 499 L C 0.843 177.665 176.870 -0.081 0.000 1.182 499 L CA 0.537 55.300 54.840 -0.127 0.000 0.858 499 L CB 0.643 42.606 42.059 -0.160 0.000 1.120 499 L HN 0.728 nan 8.230 nan 0.000 0.474 500 S N 2.157 117.815 115.700 -0.070 0.000 2.596 500 S HA 0.338 4.806 4.470 -0.003 0.000 0.260 500 S C 1.401 175.962 174.600 -0.066 0.000 1.336 500 S CA -0.182 57.995 58.200 -0.039 0.000 0.993 500 S CB 0.694 63.876 63.200 -0.031 0.000 0.923 500 S HN 0.742 nan 8.310 nan 0.000 0.567 501 A N 1.042 123.831 122.820 -0.051 0.000 1.884 501 A HA -0.099 4.219 4.320 -0.003 0.000 0.219 501 A C 2.305 179.787 177.584 -0.170 0.000 1.197 501 A CA 2.025 54.022 52.037 -0.068 0.000 0.637 501 A CB -1.478 17.525 19.000 0.004 0.000 0.827 501 A HN 1.120 nan 8.150 nan 0.000 0.450 502 V N -0.010 119.665 119.914 -0.398 0.000 2.407 502 V HA -0.241 3.877 4.120 -0.003 0.000 0.248 502 V C 2.290 178.297 176.094 -0.145 0.000 1.055 502 V CA 2.696 64.739 62.300 -0.427 0.000 1.049 502 V CB -0.600 30.957 31.823 -0.443 0.000 0.662 502 V HN 0.737 nan 8.190 nan 0.000 0.455 503 E N -0.673 119.448 120.200 -0.133 0.000 2.072 503 E HA -0.282 4.066 4.350 -0.003 0.000 0.191 503 E C 2.199 178.727 176.600 -0.120 0.000 0.985 503 E CA 1.445 57.762 56.400 -0.139 0.000 0.801 503 E CB -0.165 29.422 29.700 -0.188 0.000 0.750 503 E HN 0.566 nan 8.360 nan 0.000 0.452 504 Q N 0.991 120.736 119.800 -0.092 0.000 2.050 504 Q HA -0.115 4.223 4.340 -0.003 0.000 0.202 504 Q C 1.998 177.993 176.000 -0.008 0.000 0.980 504 Q CA 1.904 57.668 55.803 -0.064 0.000 0.840 504 Q CB -0.441 28.263 28.738 -0.057 0.000 0.898 504 Q HN 0.240 nan 8.270 nan 0.000 0.424 505 A N 0.185 123.037 122.820 0.054 0.000 1.948 505 A HA -0.170 4.148 4.320 -0.003 0.000 0.220 505 A C 2.120 179.771 177.584 0.110 0.000 1.177 505 A CA 1.554 53.677 52.037 0.142 0.000 0.636 505 A CB -0.831 18.364 19.000 0.325 0.000 0.815 505 A HN 0.474 nan 8.150 nan 0.000 0.449 506 L N 0.091 121.352 121.223 0.064 0.000 2.201 506 L HA -0.061 4.277 4.340 -0.003 0.000 0.212 506 L C 0.163 177.039 176.870 0.010 0.000 1.105 506 L CA -0.109 54.760 54.840 0.049 0.000 0.775 506 L CB -0.465 41.606 42.059 0.020 0.000 0.913 506 L HN 0.262 nan 8.230 nan 0.000 0.440 507 I N 0.941 121.498 120.570 -0.022 0.000 2.683 507 I HA 0.025 4.193 4.170 -0.003 0.000 0.286 507 I C 1.489 177.592 176.117 -0.023 0.000 1.175 507 I CA 1.121 62.397 61.300 -0.039 0.000 1.429 507 I CB -0.497 37.467 38.000 -0.061 0.000 1.371 507 I HN 0.375 nan 8.210 nan 0.000 0.569 508 G N 4.617 113.400 108.800 -0.029 0.000 2.234 508 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.235 508 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.235 508 G C 0.499 175.367 174.900 -0.052 0.000 0.997 508 G CA 0.100 45.178 45.100 -0.037 0.000 0.623 508 G HN 0.609 nan 8.290 nan 0.000 0.514 509 T N 4.731 119.265 114.554 -0.034 0.000 2.829 509 T HA 0.443 4.791 4.350 -0.003 0.000 0.293 509 T C -1.896 172.783 174.700 -0.036 0.000 0.970 509 T CA 0.236 62.308 62.100 -0.046 0.000 1.168 509 T CB 1.583 70.471 68.868 0.032 0.000 0.911 509 T HN 0.352 nan 8.240 nan 0.000 0.535 510 P HA 0.391 nan 4.420 nan 0.000 0.279 510 P C -0.761 176.558 177.300 0.032 0.000 1.239 510 P CA -0.528 62.555 63.100 -0.028 0.000 0.789 510 P CB 0.661 32.325 31.700 -0.061 0.000 0.933 511 I N 2.479 123.076 120.570 0.045 0.000 2.405 511 I HA 0.244 4.412 4.170 -0.003 0.000 0.280 511 I C 1.463 177.622 176.117 0.071 0.000 1.027 511 I CA -0.396 60.947 61.300 0.072 0.000 1.161 511 I CB 1.196 39.230 38.000 0.056 0.000 1.300 511 I HN 0.335 nan 8.210 nan 0.000 0.463 512 A N 3.946 126.833 122.820 0.113 0.000 1.908 512 A HA -0.146 4.172 4.320 -0.003 0.000 0.218 512 A C 0.882 178.486 177.584 0.032 0.000 1.181 512 A CA 1.707 53.801 52.037 0.095 0.000 0.627 512 A CB -0.156 18.948 19.000 0.172 0.000 0.818 512 A HN 0.660 nan 8.150 nan 0.000 0.445 513 D N -2.876 117.538 120.400 0.024 0.000 2.479 513 D HA 0.395 5.033 4.640 -0.003 0.000 0.246 513 D C -2.548 173.730 176.300 -0.036 0.000 1.336 513 D CA -1.985 51.986 54.000 -0.048 0.000 0.967 513 D CB 1.518 42.216 40.800 -0.171 0.000 1.275 513 D HN -0.123 nan 8.370 nan 0.000 0.577 514 P HA -0.050 nan 4.420 nan 0.000 0.225 514 P C 0.691 177.965 177.300 -0.043 0.000 1.148 514 P CA 0.915 64.005 63.100 -0.018 0.000 0.779 514 P CB 0.316 32.013 31.700 -0.005 0.000 0.780 515 K N -0.824 119.533 120.400 -0.072 0.000 2.361 515 K HA 0.090 4.409 4.320 -0.003 0.000 0.196 515 K C 0.564 177.046 176.600 -0.196 0.000 1.039 515 K CA 0.522 56.757 56.287 -0.087 0.000 1.001 515 K CB 0.222 32.682 32.500 -0.065 0.000 0.795 515 K HN 0.130 nan 8.250 nan 0.000 0.495 516 R N 1.364 121.687 120.500 -0.296 0.000 2.639 516 R HA 0.140 4.478 4.340 -0.003 0.000 0.273 516 R C -2.686 173.327 176.300 -0.479 0.000 1.732 516 R CA -1.219 54.429 56.100 -0.753 0.000 1.586 516 R CB 1.172 31.155 30.300 -0.529 0.000 1.263 516 R HN -0.083 nan 8.270 nan 0.000 0.615 517 P HA 0.005 nan 4.420 nan 0.000 0.225 517 P C 0.785 178.159 177.300 0.122 0.000 1.813 517 P CA 0.024 63.120 63.100 -0.006 0.000 1.013 517 P CB 0.876 32.602 31.700 0.043 0.000 1.961 518 V N 2.296 122.293 119.914 0.138 0.000 2.626 518 V HA -0.224 3.894 4.120 -0.003 0.000 0.252 518 V C 1.882 177.979 176.094 0.005 0.000 1.067 518 V CA 1.971 64.375 62.300 0.172 0.000 1.081 518 V CB -0.615 31.237 31.823 0.047 0.000 0.686 518 V HN 0.165 nan 8.190 nan 0.000 0.468 519 E N 0.333 120.587 120.200 0.090 0.000 2.153 519 E HA -0.171 4.177 4.350 -0.003 0.000 0.194 519 E C 1.973 178.697 176.600 0.207 0.000 0.988 519 E CA 1.706 58.252 56.400 0.244 0.000 0.811 519 E CB -0.295 29.637 29.700 0.387 0.000 0.746 519 E HN 0.639 nan 8.360 nan 0.000 0.466 520 I N 0.350 121.002 120.570 0.136 0.000 2.179 520 I HA -0.276 3.892 4.170 -0.003 0.000 0.242 520 I C 2.079 178.221 176.117 0.042 0.000 1.088 520 I CA 1.070 62.434 61.300 0.106 0.000 1.357 520 I CB -0.261 37.796 38.000 0.096 0.000 1.051 520 I HN 0.136 nan 8.210 nan 0.000 0.409 521 L N 0.076 121.289 121.223 -0.016 0.000 2.046 521 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 521 L C 2.747 179.539 176.870 -0.130 0.000 1.077 521 L CA 1.291 56.016 54.840 -0.191 0.000 0.747 521 L CB -0.616 41.384 42.059 -0.098 0.000 0.896 521 L HN 0.162 nan 8.230 nan 0.000 0.432 522 R N -0.701 119.711 120.500 -0.146 0.000 2.096 522 R HA -0.175 4.163 4.340 -0.003 0.000 0.240 522 R C 2.330 178.734 176.300 0.174 0.000 1.139 522 R CA 2.118 58.089 56.100 -0.215 0.000 0.952 522 R CB -0.533 29.181 30.300 -0.977 0.000 0.854 522 R HN 0.282 nan 8.270 nan 0.000 0.436 523 T N 0.001 114.678 114.554 0.204 0.000 2.851 523 T HA -0.026 4.322 4.350 -0.003 0.000 0.262 523 T C 1.864 176.752 174.700 0.313 0.000 1.043 523 T CA 0.961 63.249 62.100 0.312 0.000 1.140 523 T CB 0.066 69.138 68.868 0.340 0.000 0.872 523 T HN -0.022 nan 8.240 nan 0.000 0.446 524 V N 1.043 121.069 119.914 0.187 0.000 2.295 524 V HA -0.207 3.911 4.120 -0.003 0.000 0.246 524 V C 2.102 178.323 176.094 0.210 0.000 1.049 524 V CA 1.831 64.231 62.300 0.167 0.000 1.024 524 V CB -0.740 31.080 31.823 -0.005 0.000 0.648 524 V HN 0.642 nan 8.190 nan 0.000 0.447 525 H N 0.462 119.629 119.070 0.161 0.000 2.422 525 H HA -0.135 4.420 4.556 -0.003 0.000 0.298 525 H C 2.443 177.719 175.328 -0.086 0.000 1.098 525 H CA 1.352 57.437 56.048 0.061 0.000 1.315 525 H CB -0.011 29.762 29.762 0.020 0.000 1.382 525 H HN 0.592 nan 8.280 nan 0.000 0.523 526 S N -0.027 115.702 115.700 0.048 0.000 2.507 526 S HA -0.173 4.295 4.470 -0.003 0.000 0.235 526 S C 1.422 175.948 174.600 -0.124 0.000 0.988 526 S CA 0.814 58.983 58.200 -0.052 0.000 0.944 526 S CB -0.339 62.925 63.200 0.106 0.000 0.762 526 S HN 0.446 nan 8.310 nan 0.000 0.526 527 Y N 1.391 121.726 120.300 0.059 0.000 2.482 527 Y HA 0.203 4.751 4.550 -0.003 0.000 0.270 527 Y C 0.761 176.661 175.900 0.000 0.000 1.152 527 Y CA 0.173 58.302 58.100 0.048 0.000 1.292 527 Y CB 0.086 38.598 38.460 0.088 0.000 1.070 527 Y HN 0.245 nan 8.280 nan 0.000 0.528 528 D N 0.070 120.521 120.400 0.084 0.000 2.697 528 D HA -0.143 4.495 4.640 -0.003 0.000 0.238 528 D C -2.762 173.619 176.300 0.134 0.000 1.152 528 D CA -0.080 53.893 54.000 -0.044 0.000 0.666 528 D CB -0.424 40.140 40.800 -0.393 0.000 1.037 528 D HN 0.126 nan 8.370 nan 0.000 0.423 529 P HA 0.107 nan 4.420 nan 0.000 0.266 529 P C -0.185 177.223 177.300 0.180 0.000 1.195 529 P CA -0.422 62.797 63.100 0.198 0.000 0.768 529 P CB 1.074 32.891 31.700 0.194 0.000 0.838 530 C N 5.961 125.365 119.300 0.174 0.000 2.547 530 C HA 0.314 4.772 4.460 -0.003 0.000 0.327 530 C C 1.376 176.471 174.990 0.176 0.000 1.076 530 C CA -0.518 58.601 59.018 0.168 0.000 1.390 530 C CB -0.979 26.867 27.740 0.177 0.000 1.918 530 C HN 0.480 nan 8.230 nan 0.000 0.438 531 I N 3.864 124.527 120.570 0.156 0.000 2.617 531 I HA 0.023 4.191 4.170 -0.003 0.000 0.256 531 I C 2.488 178.708 176.117 0.171 0.000 1.167 531 I CA 1.501 62.905 61.300 0.173 0.000 1.469 531 I CB -1.545 36.560 38.000 0.175 0.000 1.098 531 I HN 0.774 nan 8.210 nan 0.000 0.436 532 A N 0.110 123.016 122.820 0.142 0.000 1.930 532 A HA -0.180 4.138 4.320 -0.003 0.000 0.217 532 A C 2.591 180.276 177.584 0.169 0.000 1.175 532 A CA 1.440 53.554 52.037 0.128 0.000 0.627 532 A CB -1.068 17.992 19.000 0.099 0.000 0.815 532 A HN 0.452 nan 8.150 nan 0.000 0.443 533 C N -1.076 118.354 119.300 0.217 0.000 2.436 533 C HA -0.023 4.435 4.460 -0.003 0.000 0.277 533 C C 3.025 178.248 174.990 0.389 0.000 1.241 533 C CA 1.016 60.216 59.018 0.304 0.000 1.721 533 C CB -1.479 26.460 27.740 0.331 0.000 2.043 533 C HN 0.686 nan 8.230 nan 0.000 0.472 534 G N -0.698 108.287 108.800 0.308 0.000 2.443 534 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.219 534 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.219 534 G C 1.535 176.573 174.900 0.230 0.000 1.131 534 G CA 1.401 46.680 45.100 0.298 0.000 0.775 534 G HN 0.447 nan 8.290 nan 0.000 0.547 535 V N 1.224 121.224 119.914 0.143 0.000 2.672 535 V HA 0.123 4.241 4.120 -0.003 0.000 0.242 535 V C 1.192 176.970 176.094 -0.526 0.000 1.059 535 V CA 0.613 62.884 62.300 -0.048 0.000 1.081 535 V CB -0.670 31.250 31.823 0.161 0.000 0.752 535 V HN 0.743 nan 8.190 nan 0.000 0.472 536 H N 0.000 119.082 119.070 0.020 0.000 2.539 536 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 536 H CA 0.000 55.990 56.048 -0.096 0.000 1.023 536 H CB 0.000 29.709 29.762 -0.089 0.000 1.292 536 H HN 0.000 nan 8.280 nan 0.000 0.496