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 1bqd_1_A DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VKXXRXXXVW VSNASWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN ATGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSXNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSNPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VXAVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.207 176.300 -0.155 0.000 1.140 5 M CA 0.000 55.087 55.300 -0.354 0.000 0.988 5 M CB 0.000 32.231 32.600 -0.615 0.000 1.302 6 F N 1.054 121.003 119.950 -0.002 0.000 2.653 6 F HA 0.336 4.860 4.527 -0.006 0.000 0.304 6 F C 1.609 177.408 175.800 -0.003 0.000 1.092 6 F CA -0.067 57.931 58.000 -0.003 0.000 1.279 6 F CB -0.508 38.491 39.000 -0.003 0.000 1.044 6 F HN 0.058 nan 8.300 nan 0.000 0.564 7 E N 0.571 120.840 120.200 0.116 0.000 2.085 7 E HA -0.194 4.152 4.350 -0.007 0.000 0.194 7 E C 1.609 178.247 176.600 0.064 0.000 0.994 7 E CA 1.311 57.753 56.400 0.070 0.000 0.801 7 E CB -0.287 29.427 29.700 0.023 0.000 0.743 7 E HN 0.361 nan 8.360 nan 0.000 0.453 8 N N 0.051 118.788 118.700 0.062 0.000 2.336 8 N HA 0.086 4.822 4.740 -0.007 0.000 0.189 8 N C -0.359 175.180 175.510 0.049 0.000 1.113 8 N CA -0.199 52.879 53.050 0.046 0.000 0.858 8 N CB 0.353 38.860 38.487 0.033 0.000 0.970 8 N HN 0.102 nan 8.380 nan 0.000 0.471 9 I N 2.190 122.802 120.570 0.071 0.000 2.668 9 I HA -0.086 4.079 4.170 -0.007 0.000 0.285 9 I C 0.747 176.878 176.117 0.024 0.000 1.168 9 I CA 0.336 61.666 61.300 0.050 0.000 1.424 9 I CB 0.591 38.623 38.000 0.054 0.000 1.377 9 I HN 0.062 nan 8.210 nan 0.000 0.560 10 T N 3.867 118.428 114.554 0.011 0.000 2.845 10 T HA 0.615 4.961 4.350 -0.007 0.000 0.288 10 T C 0.180 174.875 174.700 -0.007 0.000 0.980 10 T CA -1.063 61.039 62.100 0.003 0.000 1.071 10 T CB 1.516 70.385 68.868 0.002 0.000 0.941 10 T HN 0.657 nan 8.240 nan 0.000 0.487 11 A N 2.537 125.352 122.820 -0.008 0.000 2.511 11 A HA 0.563 4.879 4.320 -0.007 0.000 0.242 11 A C 0.996 178.569 177.584 -0.018 0.000 1.069 11 A CA -0.286 51.742 52.037 -0.015 0.000 0.763 11 A CB -0.762 18.232 19.000 -0.011 0.000 1.001 11 A HN 1.469 nan 8.150 nan 0.000 0.498 12 A N 4.263 127.067 122.820 -0.026 0.000 2.445 12 A HA 0.552 4.868 4.320 -0.007 0.000 0.242 12 A C -0.998 176.572 177.584 -0.024 0.000 1.075 12 A CA -0.778 51.242 52.037 -0.028 0.000 0.777 12 A CB -0.644 18.334 19.000 -0.036 0.000 1.013 12 A HN 0.831 nan 8.150 nan 0.000 0.493 13 P HA 0.490 nan 4.420 nan 0.000 0.302 13 P C 0.192 177.478 177.300 -0.023 0.000 1.301 13 P CA 0.192 63.280 63.100 -0.021 0.000 0.745 13 P CB 0.333 32.019 31.700 -0.023 0.000 1.331 14 A N -0.895 121.914 122.820 -0.019 0.000 2.517 14 A HA 0.486 4.802 4.320 -0.007 0.000 0.280 14 A C -0.318 177.248 177.584 -0.028 0.000 1.353 14 A CA -0.046 51.980 52.037 -0.018 0.000 0.907 14 A CB -0.232 18.764 19.000 -0.006 0.000 1.495 14 A HN 0.512 nan 8.150 nan 0.000 0.506 15 D N -1.143 119.243 120.400 -0.024 0.000 2.586 15 D HA 0.339 4.975 4.640 -0.007 0.000 0.254 15 D C -2.116 174.175 176.300 -0.014 0.000 1.248 15 D CA -1.285 52.694 54.000 -0.034 0.000 0.843 15 D CB 0.763 41.538 40.800 -0.042 0.000 1.332 15 D HN 0.015 nan 8.370 nan 0.000 0.523 16 P HA -0.305 nan 4.420 nan 0.000 0.236 16 P C 1.756 179.070 177.300 0.023 0.000 1.128 16 P CA 1.427 64.535 63.100 0.013 0.000 0.971 16 P CB 0.062 31.770 31.700 0.012 0.000 0.766 17 I N -2.532 118.044 120.570 0.011 0.000 2.091 17 I HA -0.288 3.878 4.170 -0.007 0.000 0.239 17 I C 1.947 178.076 176.117 0.021 0.000 1.061 17 I CA 2.045 63.355 61.300 0.016 0.000 1.317 17 I CB -0.837 37.168 38.000 0.009 0.000 1.031 17 I HN -0.191 nan 8.210 nan 0.000 0.401 18 L N 1.838 123.069 121.223 0.013 0.000 2.079 18 L HA -0.081 4.255 4.340 -0.007 0.000 0.210 18 L C 2.705 179.591 176.870 0.027 0.000 1.081 18 L CA 2.123 56.972 54.840 0.015 0.000 0.752 18 L CB -1.705 40.357 42.059 0.006 0.000 0.896 18 L HN 0.480 nan 8.230 nan 0.000 0.433 19 G N -0.993 107.825 108.800 0.031 0.000 2.402 19 G HA2 -0.193 3.762 3.960 -0.007 0.000 0.216 19 G HA3 -0.193 3.762 3.960 -0.007 0.000 0.216 19 G C 1.634 176.579 174.900 0.075 0.000 1.162 19 G CA 0.360 45.486 45.100 0.044 0.000 0.777 19 G HN 0.256 nan 8.290 nan 0.000 0.539 20 L N 0.705 121.980 121.223 0.086 0.000 2.046 20 L HA -0.062 4.274 4.340 -0.007 0.000 0.208 20 L C 3.266 180.211 176.870 0.126 0.000 1.077 20 L CA 1.837 56.763 54.840 0.143 0.000 0.747 20 L CB -0.779 41.358 42.059 0.130 0.000 0.896 20 L HN 0.340 nan 8.230 nan 0.000 0.432 21 A N -0.183 122.678 122.820 0.068 0.000 1.859 21 A HA -0.295 4.021 4.320 -0.007 0.000 0.217 21 A C 1.952 179.587 177.584 0.086 0.000 1.198 21 A CA 2.158 54.232 52.037 0.062 0.000 0.629 21 A CB -0.845 18.175 19.000 0.033 0.000 0.830 21 A HN 0.507 nan 8.150 nan 0.000 0.446 22 D N -0.497 119.938 120.400 0.059 0.000 2.123 22 D HA -0.153 4.482 4.640 -0.007 0.000 0.196 22 D C 1.965 178.290 176.300 0.041 0.000 0.992 22 D CA 1.386 55.410 54.000 0.040 0.000 0.833 22 D CB -0.186 40.633 40.800 0.032 0.000 0.954 22 D HN 0.432 nan 8.370 nan 0.000 0.455 23 L N 0.111 121.386 121.223 0.088 0.000 2.046 23 L HA -0.192 4.144 4.340 -0.007 0.000 0.208 23 L C 2.399 179.305 176.870 0.060 0.000 1.077 23 L CA 0.787 55.706 54.840 0.131 0.000 0.747 23 L CB -0.241 41.973 42.059 0.258 0.000 0.896 23 L HN -0.028 nan 8.230 nan 0.000 0.432 24 F N 0.816 120.606 119.950 -0.267 0.000 2.046 24 F HA -0.299 4.222 4.527 -0.010 0.000 0.297 24 F C 2.748 178.361 175.800 -0.311 0.000 1.123 24 F CA 2.074 59.678 58.000 -0.661 0.000 1.199 24 F CB -0.530 38.074 39.000 -0.661 0.000 0.972 24 F HN -0.035 nan 8.300 nan 0.000 0.474 25 R N 0.862 121.206 120.500 -0.260 0.000 2.132 25 R HA -0.199 4.137 4.340 -0.007 0.000 0.233 25 R C 1.785 177.929 176.300 -0.259 0.000 1.125 25 R CA 1.908 57.841 56.100 -0.278 0.000 0.914 25 R CB -1.167 29.081 30.300 -0.087 0.000 0.845 25 R HN 0.308 nan 8.270 nan 0.000 0.431 26 A N 0.992 123.731 122.820 -0.136 0.000 2.081 26 A HA -0.061 4.254 4.320 -0.007 0.000 0.213 26 A C -0.294 177.237 177.584 -0.090 0.000 1.374 26 A CA 0.615 52.598 52.037 -0.090 0.000 1.203 26 A CB -0.663 18.316 19.000 -0.035 0.000 0.786 26 A HN 0.463 nan 8.150 nan 0.000 0.535 27 D N 0.381 120.678 120.400 -0.172 0.000 2.414 27 D HA 0.135 4.771 4.640 -0.007 0.000 0.232 27 D C 0.754 176.974 176.300 -0.134 0.000 1.070 27 D CA -0.328 53.600 54.000 -0.118 0.000 0.839 27 D CB 0.829 41.562 40.800 -0.111 0.000 1.079 27 D HN 0.492 nan 8.370 nan 0.000 0.521 28 E N 2.494 122.651 120.200 -0.072 0.000 2.409 28 E HA -0.096 4.250 4.350 -0.007 0.000 0.198 28 E C 0.398 176.968 176.600 -0.051 0.000 1.024 28 E CA 0.192 56.554 56.400 -0.064 0.000 0.861 28 E CB 0.226 29.902 29.700 -0.040 0.000 0.788 28 E HN 0.240 nan 8.360 nan 0.000 0.521 29 R N 1.754 122.235 120.500 -0.033 0.000 2.811 29 R HA -0.014 4.322 4.340 -0.007 0.000 0.265 29 R C -1.371 174.920 176.300 -0.014 0.000 1.026 29 R CA -0.469 55.628 56.100 -0.005 0.000 1.142 29 R CB 0.084 30.406 30.300 0.037 0.000 1.027 29 R HN 0.018 nan 8.270 nan 0.000 0.465 30 P HA 0.046 nan 4.420 nan 0.000 0.214 30 P C 0.632 177.957 177.300 0.042 0.000 1.152 30 P CA 0.827 63.934 63.100 0.012 0.000 0.874 30 P CB 0.084 31.793 31.700 0.014 0.000 0.782 31 G N 1.121 109.961 108.800 0.067 0.000 3.234 31 G HA2 -0.043 3.912 3.960 -0.007 0.000 0.221 31 G HA3 -0.043 3.912 3.960 -0.007 0.000 0.221 31 G C 0.233 175.222 174.900 0.149 0.000 1.229 31 G CA -0.325 44.833 45.100 0.097 0.000 0.909 31 G HN 0.381 nan 8.290 nan 0.000 0.510 32 K N 0.224 120.724 120.400 0.168 0.000 2.485 32 K HA 0.339 4.655 4.320 -0.007 0.000 0.277 32 K C -0.494 176.327 176.600 0.369 0.000 0.990 32 K CA 0.295 56.770 56.287 0.313 0.000 0.994 32 K CB 0.990 33.647 32.500 0.262 0.000 0.906 32 K HN 0.064 nan 8.250 nan 0.000 0.488 33 I N 1.802 122.603 120.570 0.384 0.000 2.499 33 I HA 0.131 4.297 4.170 -0.007 0.000 0.288 33 I C -0.885 175.224 176.117 -0.012 0.000 1.048 33 I CA -1.039 60.359 61.300 0.163 0.000 1.062 33 I CB 1.905 39.967 38.000 0.103 0.000 1.238 33 I HN 0.646 nan 8.210 nan 0.000 0.426 34 N N 6.892 125.357 118.700 -0.393 0.000 2.485 34 N HA 0.390 5.126 4.740 -0.007 0.000 0.243 34 N C -0.068 175.268 175.510 -0.290 0.000 0.987 34 N CA -0.276 52.405 53.050 -0.616 0.000 0.940 34 N CB 1.072 38.740 38.487 -1.366 0.000 1.122 34 N HN 0.624 nan 8.380 nan 0.000 0.509 35 L N 1.647 122.788 121.223 -0.137 0.000 2.667 35 L HA 0.350 4.685 4.340 -0.007 0.000 0.232 35 L C 1.693 178.534 176.870 -0.048 0.000 1.138 35 L CA -0.075 54.706 54.840 -0.097 0.000 0.921 35 L CB 0.524 42.536 42.059 -0.078 0.000 1.180 35 L HN 0.535 nan 8.230 nan 0.000 0.487 36 G N 0.791 109.558 108.800 -0.055 0.000 3.233 36 G HA2 0.191 4.147 3.960 -0.007 0.000 0.227 36 G HA3 0.191 4.147 3.960 -0.007 0.000 0.227 36 G C 0.726 175.619 174.900 -0.012 0.000 1.175 36 G CA -0.312 44.783 45.100 -0.009 0.000 0.781 36 G HN 0.311 nan 8.290 nan 0.000 0.542 37 I N -2.559 117.984 120.570 -0.045 0.000 2.882 37 I HA 0.602 4.768 4.170 -0.007 0.000 0.286 37 I C 1.248 177.422 176.117 0.095 0.000 1.139 37 I CA -0.205 61.076 61.300 -0.032 0.000 1.379 37 I CB 1.216 39.153 38.000 -0.105 0.000 1.410 37 I HN -0.126 nan 8.210 nan 0.000 0.594 38 G N 3.407 112.260 108.800 0.088 0.000 3.324 38 G HA2 0.467 4.423 3.960 -0.007 0.000 0.251 38 G HA3 0.467 4.423 3.960 -0.007 0.000 0.251 38 G C 0.169 175.167 174.900 0.162 0.000 1.072 38 G CA 0.437 45.676 45.100 0.233 0.000 0.787 38 G HN 0.719 nan 8.290 nan 0.000 0.537 39 V N -3.319 116.590 119.914 -0.008 0.000 3.113 39 V HA 0.743 4.858 4.120 -0.007 0.000 0.316 39 V C -0.392 175.702 176.094 0.001 0.000 1.125 39 V CA -2.050 60.197 62.300 -0.088 0.000 1.026 39 V CB 1.496 33.004 31.823 -0.525 0.000 1.080 39 V HN 0.104 nan 8.190 nan 0.000 0.444 40 Y N 1.260 121.595 120.300 0.059 0.000 2.336 40 Y HA 0.586 5.131 4.550 -0.008 0.000 0.331 40 Y C 0.203 176.127 175.900 0.039 0.000 1.211 40 Y CA 0.119 58.271 58.100 0.087 0.000 1.346 40 Y CB 0.796 39.408 38.460 0.253 0.000 1.271 40 Y HN 0.803 nan 8.280 nan 0.000 0.538 41 K N 4.305 124.119 120.400 -0.977 0.000 2.501 41 K HA 0.195 4.510 4.320 -0.007 0.000 0.252 41 K C -1.347 174.733 176.600 -0.867 0.000 0.934 41 K CA -0.999 54.903 56.287 -0.642 0.000 0.797 41 K CB 1.433 33.719 32.500 -0.356 0.000 1.270 41 K HN 0.815 nan 8.250 nan 0.000 0.431 42 D N 1.356 121.540 120.400 -0.361 0.000 2.478 42 D HA -0.054 4.582 4.640 -0.007 0.000 0.269 42 D C 1.092 177.326 176.300 -0.111 0.000 1.232 42 D CA -0.142 53.770 54.000 -0.146 0.000 1.059 42 D CB 0.530 41.374 40.800 0.073 0.000 1.104 42 D HN 0.580 nan 8.370 nan 0.000 0.566 43 E N -0.494 119.685 120.200 -0.035 0.000 2.219 43 E HA -0.259 4.087 4.350 -0.007 0.000 0.198 43 E C 1.457 178.040 176.600 -0.029 0.000 0.998 43 E CA 2.120 58.503 56.400 -0.029 0.000 0.818 43 E CB -1.090 28.608 29.700 -0.003 0.000 0.741 43 E HN 0.617 nan 8.360 nan 0.000 0.477 44 T N -2.926 111.615 114.554 -0.020 0.000 3.100 44 T HA 0.312 4.658 4.350 -0.007 0.000 0.253 44 T C 1.369 176.055 174.700 -0.025 0.000 1.118 44 T CA 0.806 62.898 62.100 -0.013 0.000 1.058 44 T CB -0.174 68.695 68.868 0.001 0.000 0.953 44 T HN 0.458 nan 8.240 nan 0.000 0.515 45 G N 1.830 110.598 108.800 -0.053 0.000 2.142 45 G HA2 -0.185 3.771 3.960 -0.007 0.000 0.225 45 G HA3 -0.185 3.771 3.960 -0.007 0.000 0.225 45 G C -0.247 174.618 174.900 -0.058 0.000 1.015 45 G CA 0.176 45.235 45.100 -0.069 0.000 0.716 45 G HN 0.957 nan 8.290 nan 0.000 0.508 46 K N -1.296 119.075 120.400 -0.047 0.000 2.400 46 K HA 0.799 5.115 4.320 -0.007 0.000 0.246 46 K C -0.696 175.906 176.600 0.002 0.000 0.995 46 K CA -0.931 55.345 56.287 -0.017 0.000 0.840 46 K CB 1.714 34.220 32.500 0.011 0.000 1.293 46 K HN -0.013 nan 8.250 nan 0.000 0.445 47 T N 3.065 117.639 114.554 0.033 0.000 3.336 47 T HA 0.243 4.589 4.350 -0.007 0.000 0.384 47 T C -2.172 172.616 174.700 0.146 0.000 1.704 47 T CA -1.135 61.028 62.100 0.105 0.000 1.334 47 T CB 0.074 68.966 68.868 0.041 0.000 1.131 47 T HN 0.497 nan 8.240 nan 0.000 0.684 48 P HA 0.319 nan 4.420 nan 0.000 0.272 48 P C -0.304 177.092 177.300 0.160 0.000 1.240 48 P CA -0.481 62.701 63.100 0.136 0.000 0.791 48 P CB 0.724 32.495 31.700 0.118 0.000 0.978 49 V N 1.872 121.862 119.914 0.127 0.000 2.498 49 V HA 0.045 4.161 4.120 -0.007 0.000 0.279 49 V C 0.830 176.990 176.094 0.111 0.000 1.048 49 V CA -0.579 61.797 62.300 0.126 0.000 0.967 49 V CB 0.618 32.504 31.823 0.105 0.000 0.988 49 V HN 0.366 nan 8.190 nan 0.000 0.473 50 L N 4.321 125.614 121.223 0.115 0.000 2.461 50 L HA 0.123 4.459 4.340 -0.007 0.000 0.272 50 L C 1.748 178.667 176.870 0.082 0.000 1.197 50 L CA 0.960 55.858 54.840 0.098 0.000 0.836 50 L CB 0.573 42.702 42.059 0.116 0.000 1.105 50 L HN 0.789 nan 8.230 nan 0.000 0.477 51 T N -0.033 114.560 114.554 0.065 0.000 2.746 51 T HA -0.162 4.184 4.350 -0.007 0.000 0.267 51 T C 1.831 176.565 174.700 0.058 0.000 1.039 51 T CA 1.736 63.869 62.100 0.054 0.000 1.142 51 T CB -0.070 68.820 68.868 0.037 0.000 0.866 51 T HN 0.845 nan 8.240 nan 0.000 0.444 52 S N 1.252 116.995 115.700 0.072 0.000 2.382 52 S HA -0.083 4.382 4.470 -0.007 0.000 0.228 52 S C 2.174 176.812 174.600 0.062 0.000 1.027 52 S CA 0.866 59.111 58.200 0.075 0.000 0.991 52 S CB -0.928 62.349 63.200 0.127 0.000 0.823 52 S HN 0.298 nan 8.310 nan 0.000 0.469 53 V N 2.189 122.149 119.914 0.077 0.000 2.261 53 V HA -0.158 3.958 4.120 -0.007 0.000 0.246 53 V C 2.749 178.874 176.094 0.051 0.000 1.047 53 V CA 2.196 64.531 62.300 0.059 0.000 1.015 53 V CB -0.763 31.110 31.823 0.083 0.000 0.642 53 V HN 0.380 nan 8.190 nan 0.000 0.446 54 K N 0.244 120.683 120.400 0.065 0.000 2.113 54 K HA -0.210 4.106 4.320 -0.007 0.000 0.208 54 K C 2.093 178.731 176.600 0.063 0.000 1.047 54 K CA 1.661 57.988 56.287 0.067 0.000 0.928 54 K CB -0.240 32.297 32.500 0.062 0.000 0.716 54 K HN 0.417 nan 8.250 nan 0.000 0.446 55 K N -0.820 119.613 120.400 0.055 0.000 2.057 55 K HA -0.043 4.273 4.320 -0.007 0.000 0.206 55 K C 2.105 178.747 176.600 0.070 0.000 1.050 55 K CA 1.152 57.472 56.287 0.056 0.000 0.935 55 K CB -0.153 32.369 32.500 0.038 0.000 0.715 55 K HN 0.176 nan 8.250 nan 0.000 0.439 56 A N 1.721 124.568 122.820 0.044 0.000 1.933 56 A HA -0.204 4.111 4.320 -0.007 0.000 0.218 56 A C 1.866 179.512 177.584 0.104 0.000 1.175 56 A CA 1.469 53.532 52.037 0.044 0.000 0.628 56 A CB -0.366 18.617 19.000 -0.028 0.000 0.814 56 A HN 0.286 nan 8.150 nan 0.000 0.444 57 E N -0.995 119.250 120.200 0.075 0.000 2.153 57 E HA -0.250 4.096 4.350 -0.007 0.000 0.194 57 E C 2.192 178.864 176.600 0.120 0.000 0.988 57 E CA 1.333 57.803 56.400 0.116 0.000 0.811 57 E CB -0.085 29.703 29.700 0.147 0.000 0.746 57 E HN 0.722 nan 8.360 nan 0.000 0.466 58 Q N 0.265 120.130 119.800 0.109 0.000 2.079 58 Q HA -0.203 4.133 4.340 -0.007 0.000 0.200 58 Q C 1.827 177.883 176.000 0.094 0.000 0.974 58 Q CA 1.365 57.221 55.803 0.088 0.000 0.840 58 Q CB -0.446 28.341 28.738 0.082 0.000 0.898 58 Q HN 0.404 nan 8.270 nan 0.000 0.430 59 Y N 0.116 120.422 120.300 0.009 0.000 2.181 59 Y HA -0.159 4.387 4.550 -0.007 0.000 0.288 59 Y C 1.585 177.486 175.900 0.002 0.000 1.146 59 Y CA 1.749 59.850 58.100 0.002 0.000 1.164 59 Y CB -0.106 38.349 38.460 -0.007 0.000 0.982 59 Y HN 0.156 nan 8.280 nan 0.000 0.515 60 L N -0.805 120.436 121.223 0.030 0.000 2.056 60 L HA -0.195 4.141 4.340 -0.007 0.000 0.207 60 L C 2.408 179.230 176.870 -0.081 0.000 1.078 60 L CA 1.013 55.827 54.840 -0.043 0.000 0.749 60 L CB -0.764 41.341 42.059 0.077 0.000 0.901 60 L HN 0.312 nan 8.230 nan 0.000 0.433 61 L N 0.243 121.450 121.223 -0.027 0.000 2.042 61 L HA -0.236 4.100 4.340 -0.007 0.000 0.210 61 L C 2.284 179.108 176.870 -0.076 0.000 1.076 61 L CA 1.895 56.715 54.840 -0.033 0.000 0.749 61 L CB -0.440 41.617 42.059 -0.004 0.000 0.893 61 L HN 0.245 nan 8.230 nan 0.000 0.432 62 E N -1.367 118.762 120.200 -0.118 0.000 2.299 62 E HA -0.039 4.306 4.350 -0.007 0.000 0.193 62 E C 1.444 177.930 176.600 -0.190 0.000 0.998 62 E CA 0.683 57.002 56.400 -0.134 0.000 0.851 62 E CB 0.028 29.658 29.700 -0.117 0.000 0.795 62 E HN 0.610 nan 8.360 nan 0.000 0.492 63 N N 0.330 118.855 118.700 -0.292 0.000 2.407 63 N HA 0.027 4.763 4.740 -0.007 0.000 0.182 63 N C 0.438 175.844 175.510 -0.174 0.000 1.079 63 N CA 0.071 52.947 53.050 -0.289 0.000 0.882 63 N CB 0.651 38.827 38.487 -0.519 0.000 1.106 63 N HN 0.127 nan 8.380 nan 0.000 0.461 67 T N 0.429 114.959 114.554 -0.040 0.000 2.830 67 T HA 0.528 4.873 4.350 -0.007 0.000 0.322 67 T C -1.524 173.146 174.700 -0.050 0.000 1.501 67 T CA -0.643 61.431 62.100 -0.043 0.000 1.036 67 T CB 1.905 70.752 68.868 -0.035 0.000 1.379 67 T HN 0.045 nan 8.240 nan 0.000 0.493 68 K N 2.012 122.369 120.400 -0.070 0.000 2.564 68 K HA 0.204 4.520 4.320 -0.007 0.000 0.205 68 K C 0.266 176.785 176.600 -0.134 0.000 1.053 68 K CA -0.581 55.653 56.287 -0.088 0.000 1.072 68 K CB 0.277 32.720 32.500 -0.095 0.000 0.822 68 K HN 0.391 nan 8.250 nan 0.000 0.497 69 N N 1.172 119.807 118.700 -0.107 0.000 2.395 69 N HA -0.104 4.631 4.740 -0.007 0.000 0.246 69 N C -0.442 175.024 175.510 -0.073 0.000 1.246 69 N CA 0.393 53.371 53.050 -0.119 0.000 0.879 69 N CB 0.225 38.694 38.487 -0.031 0.000 1.098 69 N HN -0.052 nan 8.380 nan 0.000 0.444 70 Y N 1.384 121.684 120.300 0.000 0.000 2.903 70 Y HA -0.060 4.485 4.550 -0.008 0.000 0.338 70 Y C 0.981 176.883 175.900 0.004 0.000 1.265 70 Y CA 0.485 58.587 58.100 0.003 0.000 1.532 70 Y CB 0.158 38.621 38.460 0.005 0.000 1.293 70 Y HN 0.295 nan 8.280 nan 0.000 0.609 71 L N 1.892 123.234 121.223 0.197 0.000 2.431 71 L HA 0.501 4.837 4.340 -0.007 0.000 0.260 71 L C 1.164 178.093 176.870 0.099 0.000 1.098 71 L CA -0.722 54.183 54.840 0.108 0.000 0.800 71 L CB 0.477 42.577 42.059 0.068 0.000 1.210 71 L HN 0.797 nan 8.230 nan 0.000 0.465 72 G N -0.168 108.673 108.800 0.070 0.000 2.636 72 G HA2 0.227 4.183 3.960 -0.007 0.000 0.246 72 G HA3 0.227 4.183 3.960 -0.007 0.000 0.246 72 G C 0.970 175.895 174.900 0.042 0.000 1.216 72 G CA -0.488 44.642 45.100 0.051 0.000 0.854 72 G HN 0.654 nan 8.290 nan 0.000 0.572 73 I N 0.355 120.928 120.570 0.004 0.000 2.248 73 I HA -0.189 3.977 4.170 -0.007 0.000 0.248 73 I C 1.972 178.101 176.117 0.020 0.000 1.107 73 I CA 1.650 62.935 61.300 -0.026 0.000 1.373 73 I CB -0.197 37.745 38.000 -0.097 0.000 1.055 73 I HN 0.553 nan 8.210 nan 0.000 0.418 74 D N 0.498 120.937 120.400 0.065 0.000 2.340 74 D HA 0.176 4.812 4.640 -0.007 0.000 0.220 74 D C 1.169 177.565 176.300 0.161 0.000 1.039 74 D CA 0.815 54.912 54.000 0.162 0.000 0.866 74 D CB -0.190 40.813 40.800 0.338 0.000 0.913 74 D HN 0.404 nan 8.370 nan 0.000 0.523 75 G N 0.919 109.781 108.800 0.104 0.000 2.568 75 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.222 75 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.222 75 G C -0.368 174.573 174.900 0.068 0.000 1.321 75 G CA -0.341 44.795 45.100 0.059 0.000 0.893 75 G HN 0.298 nan 8.290 nan 0.000 0.569 76 I N 2.861 123.450 120.570 0.031 0.000 2.587 76 I HA 0.107 4.273 4.170 -0.007 0.000 0.284 76 I C -0.889 175.309 176.117 0.134 0.000 1.134 76 I CA -1.269 60.069 61.300 0.063 0.000 1.410 76 I CB 1.160 39.173 38.000 0.021 0.000 1.392 76 I HN 0.295 nan 8.210 nan 0.000 0.545 77 P HA -0.171 nan 4.420 nan 0.000 0.213 77 P C 1.095 178.443 177.300 0.080 0.000 1.170 77 P CA 1.364 64.517 63.100 0.089 0.000 0.898 77 P CB 0.187 31.923 31.700 0.061 0.000 0.787 78 E N -1.179 119.058 120.200 0.063 0.000 2.160 78 E HA -0.195 4.151 4.350 -0.007 0.000 0.195 78 E C 1.784 178.401 176.600 0.028 0.000 0.991 78 E CA 0.861 57.280 56.400 0.031 0.000 0.810 78 E CB -1.306 28.402 29.700 0.015 0.000 0.742 78 E HN 0.278 nan 8.360 nan 0.000 0.466 79 F N 0.923 120.829 119.950 -0.073 0.000 2.171 79 F HA -0.045 4.477 4.527 -0.007 0.000 0.300 79 F C 2.147 177.912 175.800 -0.058 0.000 1.090 79 F CA 1.736 59.670 58.000 -0.109 0.000 1.293 79 F CB -0.489 38.442 39.000 -0.114 0.000 1.013 79 F HN 0.054 nan 8.300 nan 0.000 0.486 80 G N 0.614 109.451 108.800 0.063 0.000 2.404 80 G HA2 -0.253 3.702 3.960 -0.007 0.000 0.215 80 G HA3 -0.253 3.702 3.960 -0.007 0.000 0.215 80 G C 1.622 176.472 174.900 -0.083 0.000 1.174 80 G CA 0.788 45.884 45.100 -0.006 0.000 0.780 80 G HN 0.483 nan 8.290 nan 0.000 0.537 81 R N -0.371 120.098 120.500 -0.053 0.000 2.092 81 R HA 0.049 4.385 4.340 -0.007 0.000 0.231 81 R C 2.430 178.681 176.300 -0.081 0.000 1.119 81 R CA 1.388 57.460 56.100 -0.047 0.000 0.970 81 R CB -1.243 29.044 30.300 -0.021 0.000 0.864 81 R HN 0.285 nan 8.270 nan 0.000 0.440 82 C N 0.827 120.047 119.300 -0.134 0.000 2.446 82 C HA -0.032 4.424 4.460 -0.007 0.000 0.277 82 C C 2.681 177.558 174.990 -0.188 0.000 1.275 82 C CA 1.290 60.213 59.018 -0.157 0.000 1.727 82 C CB -0.860 26.753 27.740 -0.211 0.000 2.010 82 C HN 0.599 nan 8.230 nan 0.000 0.486 83 T N 0.394 114.770 114.554 -0.297 0.000 2.746 83 T HA -0.217 4.129 4.350 -0.007 0.000 0.267 83 T C 1.849 176.429 174.700 -0.199 0.000 1.039 83 T CA 1.481 63.422 62.100 -0.265 0.000 1.142 83 T CB -0.288 68.347 68.868 -0.389 0.000 0.866 83 T HN 0.632 nan 8.240 nan 0.000 0.444 84 Q N 0.485 120.195 119.800 -0.149 0.000 2.050 84 Q HA -0.136 4.199 4.340 -0.007 0.000 0.202 84 Q C 2.436 178.393 176.000 -0.072 0.000 0.980 84 Q CA 1.435 57.179 55.803 -0.099 0.000 0.840 84 Q CB -0.126 28.654 28.738 0.071 0.000 0.898 84 Q HN 0.595 nan 8.270 nan 0.000 0.424 85 E N 0.185 120.369 120.200 -0.026 0.000 2.085 85 E HA -0.221 4.124 4.350 -0.007 0.000 0.194 85 E C 1.899 178.489 176.600 -0.018 0.000 0.994 85 E CA 0.837 57.241 56.400 0.006 0.000 0.801 85 E CB -0.036 29.665 29.700 0.002 0.000 0.743 85 E HN 0.136 nan 8.360 nan 0.000 0.453 86 L N 0.360 121.553 121.223 -0.050 0.000 2.046 86 L HA -0.179 4.157 4.340 -0.007 0.000 0.208 86 L C 1.955 178.786 176.870 -0.066 0.000 1.077 86 L CA 1.387 56.213 54.840 -0.025 0.000 0.747 86 L CB -0.271 41.789 42.059 0.001 0.000 0.896 86 L HN 0.133 nan 8.230 nan 0.000 0.432 87 L N -1.916 119.172 121.223 -0.225 0.000 2.049 87 L HA -0.078 4.258 4.340 -0.007 0.000 0.203 87 L C 1.963 178.593 176.870 -0.399 0.000 1.074 87 L CA 1.760 56.358 54.840 -0.404 0.000 0.749 87 L CB -0.899 40.609 42.059 -0.917 0.000 0.907 87 L HN 0.157 nan 8.230 nan 0.000 0.439 88 F N -0.531 119.412 119.950 -0.011 0.000 2.749 88 F HA 0.524 5.047 4.527 -0.007 0.000 0.300 88 F C 1.354 177.144 175.800 -0.017 0.000 1.103 88 F CA -0.112 57.870 58.000 -0.031 0.000 1.342 88 F CB -0.872 38.108 39.000 -0.034 0.000 1.098 88 F HN 0.084 nan 8.300 nan 0.000 0.586 89 G N 1.596 110.464 108.800 0.113 0.000 2.764 89 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.686 89 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.686 89 G C -0.408 174.539 174.900 0.080 0.000 1.258 89 G CA -0.858 44.288 45.100 0.076 0.000 0.846 89 G HN 0.306 nan 8.290 nan 0.000 0.596 90 K N 0.659 121.090 120.400 0.051 0.000 2.355 90 K HA 0.482 4.797 4.320 -0.007 0.000 0.270 90 K C 1.603 178.225 176.600 0.037 0.000 1.003 90 K CA 1.290 57.602 56.287 0.042 0.000 0.957 90 K CB 0.229 32.746 32.500 0.028 0.000 0.939 90 K HN 2.300 nan 8.250 nan 0.000 0.482 91 G N 1.351 110.169 108.800 0.031 0.000 2.176 91 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.253 91 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.253 91 G C 0.098 175.009 174.900 0.018 0.000 0.979 91 G CA 0.373 45.485 45.100 0.020 0.000 0.641 91 G HN 0.707 nan 8.290 nan 0.000 0.530 92 S N 0.320 116.039 115.700 0.032 0.000 2.560 92 S HA 0.570 5.035 4.470 -0.007 0.000 0.284 92 S C 1.894 176.483 174.600 -0.018 0.000 1.327 92 S CA 0.695 58.905 58.200 0.017 0.000 1.055 92 S CB 1.063 64.297 63.200 0.058 0.000 0.868 92 S HN 1.646 nan 8.310 nan 0.000 0.506 93 A N 4.774 127.569 122.820 -0.042 0.000 1.930 93 A HA 0.008 4.323 4.320 -0.007 0.000 0.217 93 A C 1.980 179.514 177.584 -0.083 0.000 1.175 93 A CA 1.113 53.119 52.037 -0.052 0.000 0.627 93 A CB -0.711 18.260 19.000 -0.049 0.000 0.815 93 A HN 0.785 nan 8.150 nan 0.000 0.443 94 L N -0.140 120.993 121.223 -0.150 0.000 2.081 94 L HA -0.192 4.144 4.340 -0.007 0.000 0.212 94 L C 2.315 179.099 176.870 -0.144 0.000 1.080 94 L CA 1.578 56.281 54.840 -0.229 0.000 0.754 94 L CB -0.432 41.303 42.059 -0.540 0.000 0.893 94 L HN 0.439 nan 8.230 nan 0.000 0.433 95 I N -1.238 119.286 120.570 -0.077 0.000 2.296 95 I HA -0.183 3.983 4.170 -0.007 0.000 0.242 95 I C 1.852 177.958 176.117 -0.018 0.000 1.087 95 I CA 0.719 62.011 61.300 -0.014 0.000 1.393 95 I CB -0.391 37.633 38.000 0.041 0.000 1.093 95 I HN 0.265 nan 8.210 nan 0.000 0.421 96 N N 0.875 119.564 118.700 -0.018 0.000 2.453 96 N HA -0.149 4.587 4.740 -0.007 0.000 0.183 96 N C 0.935 176.433 175.510 -0.020 0.000 1.041 96 N CA 1.139 54.181 53.050 -0.014 0.000 0.900 96 N CB -0.248 38.233 38.487 -0.011 0.000 0.961 96 N HN 0.343 nan 8.380 nan 0.000 0.443 97 D N 0.489 120.869 120.400 -0.033 0.000 2.350 97 D HA 0.055 4.690 4.640 -0.007 0.000 0.213 97 D C 0.084 176.366 176.300 -0.031 0.000 1.031 97 D CA 0.158 54.139 54.000 -0.032 0.000 0.861 97 D CB 0.189 40.964 40.800 -0.042 0.000 0.926 97 D HN 0.066 nan 8.370 nan 0.000 0.520 98 K N -0.336 120.044 120.400 -0.034 0.000 3.096 98 K HA -0.222 4.094 4.320 -0.007 0.000 0.266 98 K C 0.673 177.247 176.600 -0.043 0.000 1.043 98 K CA 0.265 56.532 56.287 -0.034 0.000 0.758 98 K CB -1.132 31.355 32.500 -0.021 0.000 1.260 98 K HN 0.151 nan 8.250 nan 0.000 0.481 99 R N -0.429 120.035 120.500 -0.061 0.000 2.334 99 R HA 0.273 4.609 4.340 -0.007 0.000 0.216 99 R C 0.270 176.527 176.300 -0.072 0.000 0.905 99 R CA 0.593 56.657 56.100 -0.062 0.000 1.064 99 R CB 0.805 31.059 30.300 -0.077 0.000 1.046 99 R HN 0.289 nan 8.270 nan 0.000 0.508 100 A N 1.096 123.868 122.820 -0.080 0.000 2.386 100 A HA 0.658 4.974 4.320 -0.007 0.000 0.311 100 A C -0.755 176.745 177.584 -0.139 0.000 1.068 100 A CA -0.796 51.202 52.037 -0.065 0.000 0.743 100 A CB 1.328 20.344 19.000 0.027 0.000 1.258 100 A HN -0.016 nan 8.150 nan 0.000 0.429 101 R N 1.007 121.348 120.500 -0.266 0.000 2.621 101 R HA 0.671 5.007 4.340 -0.007 0.000 0.292 101 R C -1.229 174.746 176.300 -0.541 0.000 0.969 101 R CA -0.351 55.377 56.100 -0.620 0.000 0.887 101 R CB 1.955 31.491 30.300 -1.274 0.000 1.180 101 R HN 0.719 nan 8.270 nan 0.000 0.450 102 T N 1.163 115.491 114.554 -0.376 0.000 2.807 102 T HA 0.642 4.988 4.350 -0.007 0.000 0.279 102 T C -0.694 174.125 174.700 0.199 0.000 0.993 102 T CA -0.558 61.515 62.100 -0.046 0.000 0.970 102 T CB 1.834 70.712 68.868 0.016 0.000 0.950 102 T HN 0.605 nan 8.240 nan 0.000 0.441 103 A N 2.989 126.022 122.820 0.354 0.000 2.318 103 A HA 0.612 4.927 4.320 -0.007 0.000 0.317 103 A C -0.078 177.687 177.584 0.301 0.000 1.159 103 A CA -0.745 51.531 52.037 0.399 0.000 0.799 103 A CB 0.929 20.152 19.000 0.371 0.000 1.194 103 A HN 0.786 nan 8.150 nan 0.000 0.479 104 Q N 1.810 121.770 119.800 0.267 0.000 2.296 104 Q HA 0.434 4.770 4.340 -0.007 0.000 0.262 104 Q C -0.010 176.060 176.000 0.117 0.000 0.981 104 Q CA 0.278 56.185 55.803 0.173 0.000 0.905 104 Q CB 0.513 29.204 28.738 -0.077 0.000 1.186 104 Q HN 0.833 nan 8.270 nan 0.000 0.399 105 T N 0.715 115.319 114.554 0.084 0.000 2.907 105 T HA 0.575 4.921 4.350 -0.007 0.000 0.290 105 T C -2.704 171.927 174.700 -0.115 0.000 1.066 105 T CA -2.248 59.872 62.100 0.034 0.000 1.012 105 T CB 1.671 70.603 68.868 0.107 0.000 1.184 105 T HN 0.433 nan 8.240 nan 0.000 0.522 106 P HA 0.382 nan 4.420 nan 0.000 0.249 106 P C 0.819 178.044 177.300 -0.124 0.000 1.737 106 P CA 0.897 63.836 63.100 -0.268 0.000 1.128 106 P CB -0.498 30.935 31.700 -0.445 0.000 1.942 107 G N 2.453 111.213 108.800 -0.068 0.000 2.828 107 G HA2 -0.138 3.818 3.960 -0.007 0.000 0.463 107 G HA3 -0.138 3.818 3.960 -0.007 0.000 0.463 107 G C 0.999 175.889 174.900 -0.017 0.000 1.394 107 G CA -0.477 44.605 45.100 -0.030 0.000 0.862 107 G HN 0.437 nan 8.290 nan 0.000 0.540 108 G N -1.430 107.347 108.800 -0.039 0.000 2.402 108 G HA2 0.068 4.024 3.960 -0.007 0.000 0.216 108 G HA3 0.068 4.024 3.960 -0.007 0.000 0.216 108 G C 1.915 176.831 174.900 0.027 0.000 1.162 108 G CA 2.370 47.445 45.100 -0.041 0.000 0.777 108 G HN 1.360 nan 8.290 nan 0.000 0.539 109 T N 1.152 115.743 114.554 0.063 0.000 2.720 109 T HA -0.092 4.254 4.350 -0.007 0.000 0.268 109 T C 2.474 177.212 174.700 0.064 0.000 1.037 109 T CA 1.504 63.685 62.100 0.135 0.000 1.144 109 T CB -0.596 68.372 68.868 0.167 0.000 0.864 109 T HN 0.357 nan 8.240 nan 0.000 0.444 110 G N 1.088 109.908 108.800 0.033 0.000 2.418 110 G HA2 -0.047 3.909 3.960 -0.007 0.000 0.217 110 G HA3 -0.047 3.909 3.960 -0.007 0.000 0.217 110 G C 1.835 176.782 174.900 0.079 0.000 1.158 110 G CA 0.888 46.005 45.100 0.029 0.000 0.771 110 G HN 0.597 nan 8.290 nan 0.000 0.545 111 A N 0.394 123.260 122.820 0.076 0.000 1.902 111 A HA 0.071 4.387 4.320 -0.007 0.000 0.217 111 A C 2.354 180.004 177.584 0.110 0.000 1.181 111 A CA 1.380 53.479 52.037 0.104 0.000 0.623 111 A CB -0.406 18.650 19.000 0.093 0.000 0.818 111 A HN 0.288 nan 8.150 nan 0.000 0.443 112 L N -0.367 120.911 121.223 0.093 0.000 2.012 112 L HA -0.136 4.200 4.340 -0.007 0.000 0.210 112 L C 2.536 179.394 176.870 -0.020 0.000 1.073 112 L CA 2.209 57.086 54.840 0.062 0.000 0.748 112 L CB -1.188 40.895 42.059 0.041 0.000 0.891 112 L HN 0.474 nan 8.230 nan 0.000 0.431 113 R N -0.438 120.046 120.500 -0.025 0.000 2.091 113 R HA -0.123 4.213 4.340 -0.007 0.000 0.238 113 R C 2.157 178.496 176.300 0.065 0.000 1.136 113 R CA 1.762 57.850 56.100 -0.021 0.000 0.959 113 R CB -0.972 29.333 30.300 0.007 0.000 0.856 113 R HN 0.202 nan 8.270 nan 0.000 0.437 114 V N 0.810 120.790 119.914 0.110 0.000 2.343 114 V HA -0.203 3.912 4.120 -0.007 0.000 0.247 114 V C 2.370 178.567 176.094 0.172 0.000 1.051 114 V CA 1.943 64.322 62.300 0.131 0.000 1.036 114 V CB -0.979 30.926 31.823 0.137 0.000 0.654 114 V HN 0.543 nan 8.190 nan 0.000 0.451 115 A N -0.099 122.831 122.820 0.184 0.000 1.902 115 A HA -0.094 4.222 4.320 -0.007 0.000 0.217 115 A C 2.432 180.227 177.584 0.352 0.000 1.181 115 A CA 2.015 54.214 52.037 0.270 0.000 0.623 115 A CB -0.752 18.405 19.000 0.261 0.000 0.818 115 A HN 0.560 nan 8.150 nan 0.000 0.443 116 A N 0.156 123.143 122.820 0.278 0.000 1.877 116 A HA -0.205 4.111 4.320 -0.007 0.000 0.216 116 A C 1.802 179.510 177.584 0.208 0.000 1.186 116 A CA 1.943 54.151 52.037 0.285 0.000 0.620 116 A CB -0.647 18.455 19.000 0.170 0.000 0.822 116 A HN 0.450 nan 8.150 nan 0.000 0.443 117 D N -1.156 119.342 120.400 0.164 0.000 2.144 117 D HA -0.126 4.509 4.640 -0.007 0.000 0.199 117 D C 1.628 178.017 176.300 0.148 0.000 0.984 117 D CA 1.360 55.434 54.000 0.124 0.000 0.834 117 D CB -0.444 40.412 40.800 0.094 0.000 0.955 117 D HN 0.512 nan 8.370 nan 0.000 0.465 118 F N 1.380 121.366 119.950 0.060 0.000 2.102 118 F HA -0.129 4.393 4.527 -0.008 0.000 0.298 118 F C 2.074 177.917 175.800 0.071 0.000 1.105 118 F CA 1.190 59.224 58.000 0.058 0.000 1.239 118 F CB -0.370 38.672 39.000 0.072 0.000 0.991 118 F HN -0.131 nan 8.300 nan 0.000 0.474 119 L N 0.332 121.552 121.223 -0.004 0.000 2.017 119 L HA -0.179 4.156 4.340 -0.007 0.000 0.208 119 L C 2.882 179.686 176.870 -0.109 0.000 1.073 119 L CA 1.224 55.990 54.840 -0.122 0.000 0.745 119 L CB -1.328 40.802 42.059 0.117 0.000 0.894 119 L HN 0.291 nan 8.230 nan 0.000 0.432 120 A N 0.059 122.873 122.820 -0.011 0.000 1.978 120 A HA -0.172 4.144 4.320 -0.007 0.000 0.220 120 A C 2.164 179.722 177.584 -0.043 0.000 1.170 120 A CA 1.576 53.610 52.037 -0.006 0.000 0.636 120 A CB -0.179 18.843 19.000 0.036 0.000 0.810 120 A HN 0.334 nan 8.150 nan 0.000 0.448 121 K N -0.967 119.387 120.400 -0.077 0.000 2.370 121 K HA 0.159 4.474 4.320 -0.007 0.000 0.194 121 K C 0.375 176.900 176.600 -0.125 0.000 1.070 121 K CA 0.340 56.581 56.287 -0.076 0.000 0.998 121 K CB -0.037 32.438 32.500 -0.042 0.000 0.911 121 K HN 0.462 nan 8.250 nan 0.000 0.533 122 N N 1.360 119.912 118.700 -0.247 0.000 2.184 122 N HA 0.009 4.745 4.740 -0.007 0.000 0.206 122 N C 0.309 175.672 175.510 -0.244 0.000 1.151 122 N CA 0.330 53.212 53.050 -0.279 0.000 0.878 122 N CB 1.271 39.501 38.487 -0.428 0.000 1.014 122 N HN 0.308 nan 8.380 nan 0.000 0.512 123 T N -2.641 111.791 114.554 -0.204 0.000 2.804 123 T HA 0.259 4.605 4.350 -0.007 0.000 0.290 123 T C 0.758 175.424 174.700 -0.056 0.000 1.099 123 T CA -0.560 61.471 62.100 -0.115 0.000 1.011 123 T CB 1.428 70.229 68.868 -0.112 0.000 1.291 123 T HN -0.079 nan 8.240 nan 0.000 0.523 124 S N -0.470 115.219 115.700 -0.018 0.000 2.605 124 S HA 0.259 4.725 4.470 -0.007 0.000 0.217 124 S C 0.642 175.250 174.600 0.013 0.000 0.958 124 S CA -0.471 57.729 58.200 0.001 0.000 0.919 124 S CB -0.614 62.596 63.200 0.016 0.000 0.780 124 S HN 0.677 nan 8.310 nan 0.000 0.507 125 V N 3.122 123.043 119.914 0.012 0.000 2.694 125 V HA 0.186 4.301 4.120 -0.007 0.000 0.306 125 V C 0.368 176.469 176.094 0.011 0.000 1.054 125 V CA 0.398 62.713 62.300 0.024 0.000 1.161 125 V CB 0.129 31.970 31.823 0.030 0.000 0.916 125 V HN 0.416 nan 8.190 nan 0.000 0.490 134 W N 5.987 127.115 121.300 -0.288 0.000 2.331 134 W HA 0.705 5.363 4.660 -0.003 0.000 0.306 134 W C 0.229 176.689 176.519 -0.097 0.000 1.162 134 W CA -0.181 57.069 57.345 -0.159 0.000 1.232 134 W CB 1.812 31.171 29.460 -0.168 0.000 1.235 134 W HN 0.796 nan 8.180 nan 0.000 0.479 135 V N 1.502 121.433 119.914 0.029 0.000 2.680 135 V HA 0.695 4.810 4.120 -0.007 0.000 0.309 135 V C 0.302 176.011 176.094 -0.641 0.000 1.052 135 V CA -1.165 61.043 62.300 -0.153 0.000 0.908 135 V CB 1.151 32.912 31.823 -0.104 0.000 1.001 135 V HN 0.530 nan 8.190 nan 0.000 0.431 136 S N 3.810 118.902 115.700 -1.013 0.000 2.576 136 S HA 0.148 4.614 4.470 -0.007 0.000 0.272 136 S C 0.319 174.671 174.600 -0.413 0.000 1.352 136 S CA -0.022 57.422 58.200 -1.260 0.000 1.021 136 S CB 0.249 63.030 63.200 -0.698 0.000 0.887 136 S HN 1.415 nan 8.310 nan 0.000 0.542 137 N N 1.482 120.053 118.700 -0.214 0.000 2.445 137 N HA 0.272 5.008 4.740 -0.007 0.000 0.264 137 N C 0.554 176.140 175.510 0.127 0.000 1.227 137 N CA 0.340 53.388 53.050 -0.003 0.000 0.963 137 N CB 0.399 38.918 38.487 0.053 0.000 1.188 137 N HN 1.746 nan 8.380 nan 0.000 0.491 138 A N -0.759 122.147 122.820 0.143 0.000 2.832 138 A HA -0.194 4.122 4.320 -0.007 0.000 0.280 138 A C 0.620 178.370 177.584 0.277 0.000 1.464 138 A CA 1.269 53.443 52.037 0.228 0.000 0.804 138 A CB -2.267 16.868 19.000 0.225 0.000 1.020 138 A HN 1.189 nan 8.150 nan 0.000 0.563 139 S N -1.883 113.922 115.700 0.175 0.000 2.719 139 S HA 0.549 5.015 4.470 -0.007 0.000 0.285 139 S C -0.084 174.640 174.600 0.206 0.000 1.137 139 S CA 0.087 58.375 58.200 0.147 0.000 1.012 139 S CB 0.566 63.896 63.200 0.216 0.000 1.134 139 S HN 1.425 nan 8.310 nan 0.000 0.544 140 W N 2.961 124.292 121.300 0.051 0.000 2.655 140 W HA 0.358 5.019 4.660 0.002 0.000 0.333 140 W C -2.153 174.330 176.519 -0.061 0.000 1.382 140 W CA -2.043 55.258 57.345 -0.074 0.000 1.398 140 W CB -0.010 29.332 29.460 -0.196 0.000 1.481 140 W HN 0.588 nan 8.180 nan 0.000 0.526 141 P HA -0.276 nan 4.420 nan 0.000 0.218 141 P C 1.320 178.333 177.300 -0.480 0.000 1.146 141 P CA 1.772 64.712 63.100 -0.267 0.000 0.813 141 P CB 0.258 31.832 31.700 -0.210 0.000 0.778 142 N N -1.395 116.668 118.700 -1.061 0.000 2.453 142 N HA -0.140 4.595 4.740 -0.007 0.000 0.183 142 N C 1.506 176.564 175.510 -0.753 0.000 1.041 142 N CA 0.794 53.178 53.050 -1.109 0.000 0.900 142 N CB -0.631 36.863 38.487 -1.655 0.000 0.961 142 N HN 0.319 nan 8.380 nan 0.000 0.443 143 H N -0.774 118.028 119.070 -0.446 0.000 2.353 143 H HA -0.074 4.478 4.556 -0.007 0.000 0.300 143 H C 1.960 177.328 175.328 0.068 0.000 1.090 143 H CA 1.368 57.404 56.048 -0.021 0.000 1.327 143 H CB 0.216 30.134 29.762 0.260 0.000 1.383 143 H HN 0.099 nan 8.280 nan 0.000 0.508 144 K N 0.441 120.905 120.400 0.106 0.000 2.009 144 K HA -0.150 4.165 4.320 -0.007 0.000 0.210 144 K C 2.345 178.957 176.600 0.020 0.000 1.049 144 K CA 1.848 58.181 56.287 0.076 0.000 0.929 144 K CB 0.060 32.556 32.500 -0.008 0.000 0.714 144 K HN 0.171 nan 8.250 nan 0.000 0.440 145 S N 0.034 115.683 115.700 -0.086 0.000 2.368 145 S HA -0.138 4.328 4.470 -0.007 0.000 0.225 145 S C 2.060 176.591 174.600 -0.116 0.000 1.030 145 S CA 1.397 59.535 58.200 -0.104 0.000 0.999 145 S CB -0.499 62.612 63.200 -0.148 0.000 0.844 145 S HN 0.084 nan 8.310 nan 0.000 0.459 146 V N 1.416 121.209 119.914 -0.202 0.000 2.255 146 V HA -0.183 3.932 4.120 -0.007 0.000 0.247 146 V C 2.123 178.049 176.094 -0.280 0.000 1.051 146 V CA 1.890 64.011 62.300 -0.298 0.000 1.018 146 V CB -0.994 30.545 31.823 -0.473 0.000 0.641 146 V HN 0.388 nan 8.190 nan 0.000 0.445 147 F N 0.610 120.566 119.950 0.010 0.000 2.146 147 F HA -0.085 4.437 4.527 -0.008 0.000 0.298 147 F C 2.261 178.052 175.800 -0.016 0.000 1.096 147 F CA 1.608 59.610 58.000 0.004 0.000 1.275 147 F CB -1.091 37.905 39.000 -0.007 0.000 1.008 147 F HN 0.168 nan 8.300 nan 0.000 0.480 148 N N -0.264 118.516 118.700 0.132 0.000 2.166 148 N HA -0.199 4.537 4.740 -0.007 0.000 0.186 148 N C 2.029 177.555 175.510 0.027 0.000 1.019 148 N CA 1.231 54.314 53.050 0.055 0.000 0.856 148 N CB -0.206 38.291 38.487 0.016 0.000 0.993 148 N HN 0.266 nan 8.380 nan 0.000 0.426 149 S N 0.527 116.230 115.700 0.005 0.000 2.419 149 S HA -0.030 4.436 4.470 -0.007 0.000 0.233 149 S C 1.795 176.401 174.600 0.010 0.000 1.016 149 S CA 0.911 59.106 58.200 -0.008 0.000 0.974 149 S CB -0.074 63.106 63.200 -0.033 0.000 0.786 149 S HN 0.309 nan 8.310 nan 0.000 0.492 150 A N 0.203 123.043 122.820 0.034 0.000 2.251 150 A HA 0.572 4.888 4.320 -0.007 0.000 0.209 150 A C 1.623 179.236 177.584 0.048 0.000 1.187 150 A CA 0.519 52.586 52.037 0.050 0.000 0.823 150 A CB -0.972 18.080 19.000 0.086 0.000 0.846 150 A HN 1.603 nan 8.150 nan 0.000 0.486 151 G N -1.592 107.233 108.800 0.042 0.000 2.132 151 G HA2 -0.136 3.820 3.960 -0.007 0.000 0.228 151 G HA3 -0.136 3.820 3.960 -0.007 0.000 0.228 151 G C -0.163 174.755 174.900 0.029 0.000 1.000 151 G CA 0.235 45.351 45.100 0.027 0.000 0.693 151 G HN 0.290 nan 8.290 nan 0.000 0.515 155 V N 4.587 124.382 119.914 -0.197 0.000 2.409 155 V HA 0.541 4.657 4.120 -0.007 0.000 0.291 155 V C -0.148 175.735 176.094 -0.352 0.000 1.020 155 V CA -0.614 61.533 62.300 -0.255 0.000 0.848 155 V CB 1.442 33.199 31.823 -0.110 0.000 0.990 155 V HN 0.450 nan 8.190 nan 0.000 0.430 156 R N 3.378 123.532 120.500 -0.576 0.000 2.832 156 R HA 0.701 5.036 4.340 -0.007 0.000 0.271 156 R C -0.823 175.259 176.300 -0.364 0.000 0.996 156 R CA -0.854 54.827 56.100 -0.698 0.000 0.977 156 R CB 2.267 31.579 30.300 -1.647 0.000 1.168 156 R HN 0.635 nan 8.270 nan 0.000 0.482 157 E N 1.074 121.181 120.200 -0.154 0.000 2.171 157 E HA 0.278 4.624 4.350 -0.007 0.000 0.271 157 E C -1.236 175.524 176.600 0.267 0.000 0.916 157 E CA -0.637 55.770 56.400 0.012 0.000 0.774 157 E CB 1.263 30.943 29.700 -0.033 0.000 1.128 157 E HN 0.445 nan 8.360 nan 0.000 0.403 158 Y N 1.095 121.544 120.300 0.247 0.000 2.453 158 Y HA 0.757 5.304 4.550 -0.005 0.000 0.326 158 Y C -0.208 175.786 175.900 0.157 0.000 1.186 158 Y CA -1.504 56.718 58.100 0.203 0.000 1.200 158 Y CB 0.742 39.261 38.460 0.098 0.000 1.247 158 Y HN 0.395 nan 8.280 nan 0.000 0.482 159 A N 1.909 124.918 122.820 0.315 0.000 2.388 159 A HA 0.414 4.729 4.320 -0.007 0.000 0.257 159 A C -0.784 177.011 177.584 0.351 0.000 1.095 159 A CA -0.005 52.167 52.037 0.224 0.000 0.791 159 A CB -0.111 18.967 19.000 0.130 0.000 1.029 159 A HN 1.050 nan 8.150 nan 0.000 0.489 160 Y N 1.334 121.708 120.300 0.123 0.000 3.032 160 Y HA 0.218 4.764 4.550 -0.007 0.000 0.232 160 Y C -0.230 175.738 175.900 0.114 0.000 1.099 160 Y CA 0.054 58.236 58.100 0.136 0.000 1.328 160 Y CB 0.131 38.649 38.460 0.096 0.000 1.432 160 Y HN 0.674 nan 8.280 nan 0.000 0.433 161 Y N 2.746 123.120 120.300 0.123 0.000 2.310 161 Y HA 0.444 4.990 4.550 -0.007 0.000 0.326 161 Y C -0.842 175.033 175.900 -0.042 0.000 1.151 161 Y CA -1.055 57.061 58.100 0.027 0.000 1.195 161 Y CB 0.978 39.519 38.460 0.135 0.000 1.210 161 Y HN 0.167 nan 8.280 nan 0.000 0.483 162 D N 4.646 124.561 120.400 -0.808 0.000 2.477 162 D HA 0.309 4.945 4.640 -0.007 0.000 0.239 162 D C 0.381 176.000 176.300 -1.136 0.000 1.102 162 D CA -0.059 53.501 54.000 -0.733 0.000 0.901 162 D CB 0.867 41.419 40.800 -0.413 0.000 1.026 162 D HN 0.748 nan 8.370 nan 0.000 0.515 163 A N 3.427 125.614 122.820 -1.055 0.000 2.272 163 A HA -0.123 4.193 4.320 -0.007 0.000 0.213 163 A C 1.751 178.951 177.584 -0.640 0.000 1.183 163 A CA 1.032 52.623 52.037 -0.743 0.000 0.719 163 A CB -0.143 18.668 19.000 -0.315 0.000 0.771 163 A HN 0.632 nan 8.150 nan 0.000 0.484 164 E N -0.639 119.196 120.200 -0.609 0.000 2.094 164 E HA -0.007 4.339 4.350 -0.007 0.000 0.193 164 E C 1.054 177.268 176.600 -0.645 0.000 0.950 164 E CA 0.352 56.448 56.400 -0.507 0.000 0.842 164 E CB 0.010 29.522 29.700 -0.312 0.000 0.816 164 E HN 0.593 nan 8.360 nan 0.000 0.465 165 N N 0.339 118.720 118.700 -0.531 0.000 2.353 165 N HA -0.030 4.706 4.740 -0.007 0.000 0.185 165 N C -0.691 174.614 175.510 -0.341 0.000 1.098 165 N CA 0.302 53.132 53.050 -0.366 0.000 0.872 165 N CB 0.417 38.781 38.487 -0.205 0.000 0.970 165 N HN 0.223 nan 8.380 nan 0.000 0.467 166 H N 0.045 118.907 119.070 -0.347 0.000 2.765 166 H HA -0.136 4.415 4.556 -0.008 0.000 0.332 166 H C 0.008 175.290 175.328 -0.077 0.000 1.180 166 H CA 1.044 56.925 56.048 -0.278 0.000 1.142 166 H CB -1.772 27.611 29.762 -0.631 0.000 1.576 166 H HN 0.210 nan 8.280 nan 0.000 0.420 167 T N -0.627 113.894 114.554 -0.054 0.000 2.693 167 T HA 0.398 4.743 4.350 -0.007 0.000 0.304 167 T C -0.871 173.788 174.700 -0.069 0.000 1.471 167 T CA -0.856 61.249 62.100 0.008 0.000 0.993 167 T CB 1.694 70.549 68.868 -0.021 0.000 1.554 167 T HN 0.245 nan 8.240 nan 0.000 0.496 168 L N 3.065 124.227 121.223 -0.102 0.000 2.325 168 L HA 0.352 4.688 4.340 -0.007 0.000 0.284 168 L C -0.431 176.356 176.870 -0.138 0.000 1.089 168 L CA -0.048 54.651 54.840 -0.234 0.000 0.836 168 L CB 0.537 42.426 42.059 -0.283 0.000 1.184 168 L HN 0.708 nan 8.230 nan 0.000 0.444 169 D N 4.298 124.616 120.400 -0.138 0.000 2.517 169 D HA -0.048 4.588 4.640 -0.007 0.000 0.220 169 D C 0.964 177.272 176.300 0.013 0.000 1.158 169 D CA -0.218 53.746 54.000 -0.060 0.000 0.992 169 D CB 0.183 40.932 40.800 -0.084 0.000 1.058 169 D HN 0.424 nan 8.370 nan 0.000 0.516 170 F N 1.944 121.821 119.950 -0.121 0.000 2.192 170 F HA -0.207 4.315 4.527 -0.007 0.000 0.301 170 F C 1.681 177.458 175.800 -0.037 0.000 1.079 170 F CA 1.377 59.327 58.000 -0.084 0.000 1.303 170 F CB 0.253 39.206 39.000 -0.078 0.000 1.024 170 F HN 0.337 nan 8.300 nan 0.000 0.494 171 D N -0.161 120.253 120.400 0.023 0.000 2.084 171 D HA -0.136 4.499 4.640 -0.007 0.000 0.196 171 D C 2.410 178.669 176.300 -0.068 0.000 0.985 171 D CA 1.487 55.463 54.000 -0.041 0.000 0.826 171 D CB -0.693 40.105 40.800 -0.003 0.000 0.978 171 D HN 0.309 nan 8.370 nan 0.000 0.456 172 A N 1.071 123.868 122.820 -0.039 0.000 1.978 172 A HA -0.173 4.142 4.320 -0.007 0.000 0.220 172 A C 2.153 179.728 177.584 -0.015 0.000 1.170 172 A CA 1.060 53.084 52.037 -0.021 0.000 0.636 172 A CB -0.657 18.336 19.000 -0.011 0.000 0.810 172 A HN 0.216 nan 8.150 nan 0.000 0.448 173 L N -0.412 120.785 121.223 -0.043 0.000 1.948 173 L HA -0.114 4.222 4.340 -0.007 0.000 0.212 173 L C 2.101 178.891 176.870 -0.133 0.000 1.074 173 L CA 1.877 56.697 54.840 -0.034 0.000 0.753 173 L CB -0.600 41.418 42.059 -0.067 0.000 0.888 173 L HN 0.263 nan 8.230 nan 0.000 0.432 174 I N 0.721 121.120 120.570 -0.284 0.000 2.248 174 I HA -0.304 3.861 4.170 -0.007 0.000 0.248 174 I C 2.292 178.344 176.117 -0.109 0.000 1.107 174 I CA 1.174 62.335 61.300 -0.232 0.000 1.373 174 I CB -1.579 36.233 38.000 -0.314 0.000 1.055 174 I HN 0.424 nan 8.210 nan 0.000 0.418 175 N N 0.192 118.837 118.700 -0.091 0.000 2.106 175 N HA -0.133 4.603 4.740 -0.007 0.000 0.188 175 N C 2.117 177.604 175.510 -0.038 0.000 1.029 175 N CA 1.718 54.739 53.050 -0.049 0.000 0.848 175 N CB -0.393 38.074 38.487 -0.033 0.000 1.007 175 N HN 0.488 nan 8.380 nan 0.000 0.423 176 S N 0.264 115.948 115.700 -0.028 0.000 2.402 176 S HA 0.005 4.470 4.470 -0.007 0.000 0.229 176 S C 1.806 176.310 174.600 -0.160 0.000 1.021 176 S CA 0.551 58.743 58.200 -0.013 0.000 0.974 176 S CB -0.534 62.720 63.200 0.090 0.000 0.800 176 S HN 0.241 nan 8.310 nan 0.000 0.484 177 L N 1.608 122.702 121.223 -0.215 0.000 2.622 177 L HA 0.145 4.481 4.340 -0.007 0.000 0.233 177 L C 2.076 178.864 176.870 -0.136 0.000 1.156 177 L CA 0.362 54.957 54.840 -0.408 0.000 0.866 177 L CB -0.669 41.145 42.059 -0.408 0.000 0.980 177 L HN 0.503 nan 8.230 nan 0.000 0.448 178 N N -0.076 118.579 118.700 -0.074 0.000 2.424 178 N HA -0.126 4.610 4.740 -0.007 0.000 0.178 178 N C 1.418 176.913 175.510 -0.025 0.000 1.060 178 N CA 0.242 53.296 53.050 0.007 0.000 0.901 178 N CB 0.459 38.944 38.487 -0.005 0.000 0.979 178 N HN 0.183 nan 8.380 nan 0.000 0.451 179 E N 1.223 121.357 120.200 -0.111 0.000 2.502 179 E HA 0.131 4.477 4.350 -0.007 0.000 0.194 179 E C -0.278 176.290 176.600 -0.054 0.000 1.062 179 E CA -0.095 56.285 56.400 -0.034 0.000 0.867 179 E CB -0.026 29.713 29.700 0.064 0.000 0.888 179 E HN 0.206 nan 8.360 nan 0.000 0.510 180 A N 0.849 123.473 122.820 -0.328 0.000 2.327 180 A HA 0.429 4.745 4.320 -0.007 0.000 0.283 180 A C -0.020 177.634 177.584 0.117 0.000 1.127 180 A CA -0.588 51.256 52.037 -0.322 0.000 0.810 180 A CB 0.412 18.687 19.000 -1.208 0.000 1.066 180 A HN 0.223 nan 8.150 nan 0.000 0.492 181 Q N 0.931 120.857 119.800 0.210 0.000 2.169 181 Q HA 0.628 4.964 4.340 -0.007 0.000 0.234 181 Q C 0.033 176.202 176.000 0.282 0.000 0.980 181 Q CA -0.787 55.149 55.803 0.221 0.000 0.941 181 Q CB 1.150 29.991 28.738 0.170 0.000 1.199 181 Q HN 0.823 nan 8.270 nan 0.000 0.496 182 A N 0.059 123.000 122.820 0.201 0.000 2.477 182 A HA 0.441 4.757 4.320 -0.007 0.000 0.246 182 A C 1.090 178.784 177.584 0.183 0.000 1.078 182 A CA 0.732 52.882 52.037 0.188 0.000 0.770 182 A CB -0.721 18.335 19.000 0.094 0.000 1.011 182 A HN 1.041 nan 8.150 nan 0.000 0.494 183 G N 1.795 110.718 108.800 0.205 0.000 2.175 183 G HA2 -0.180 3.775 3.960 -0.007 0.000 0.244 183 G HA3 -0.180 3.775 3.960 -0.007 0.000 0.244 183 G C -0.078 174.921 174.900 0.164 0.000 0.982 183 G CA 0.356 45.553 45.100 0.162 0.000 0.641 183 G HN 0.818 nan 8.290 nan 0.000 0.527 184 D N -0.110 120.414 120.400 0.207 0.000 2.283 184 D HA 0.524 5.159 4.640 -0.007 0.000 0.248 184 D C 0.647 177.022 176.300 0.125 0.000 1.072 184 D CA 0.293 54.400 54.000 0.178 0.000 0.929 184 D CB 1.982 42.930 40.800 0.247 0.000 1.182 184 D HN 0.720 nan 8.370 nan 0.000 0.433 185 V N 0.854 120.809 119.914 0.069 0.000 2.532 185 V HA 0.606 4.722 4.120 -0.007 0.000 0.295 185 V C -0.824 175.208 176.094 -0.104 0.000 1.041 185 V CA -0.386 61.910 62.300 -0.007 0.000 0.926 185 V CB 1.610 33.410 31.823 -0.038 0.000 0.992 185 V HN 0.208 nan 8.190 nan 0.000 0.457 186 V N 7.212 126.991 119.914 -0.225 0.000 2.409 186 V HA 0.442 4.558 4.120 -0.007 0.000 0.291 186 V C -0.111 175.611 176.094 -0.619 0.000 1.020 186 V CA -0.490 61.516 62.300 -0.490 0.000 0.848 186 V CB 1.404 32.743 31.823 -0.807 0.000 0.990 186 V HN 0.945 nan 8.190 nan 0.000 0.430 187 L N 5.630 126.527 121.223 -0.544 0.000 2.275 187 L HA 0.647 4.982 4.340 -0.007 0.000 0.288 187 L C -1.330 175.196 176.870 -0.573 0.000 1.046 187 L CA -0.051 54.502 54.840 -0.479 0.000 0.805 187 L CB 0.663 42.519 42.059 -0.339 0.000 1.193 187 L HN 0.494 nan 8.230 nan 0.000 0.426 188 F N 2.661 122.433 119.950 -0.296 0.000 2.532 188 F HA 0.413 4.937 4.527 -0.006 0.000 0.321 188 F C 0.198 175.982 175.800 -0.026 0.000 1.089 188 F CA -0.671 57.203 58.000 -0.210 0.000 0.926 188 F CB 1.291 39.840 39.000 -0.752 0.000 1.168 188 F HN 0.364 nan 8.300 nan 0.000 0.459 189 H N 1.925 121.219 119.070 0.373 0.000 2.723 189 H HA 0.127 4.678 4.556 -0.008 0.000 0.294 189 H C 1.094 176.770 175.328 0.580 0.000 1.079 189 H CA 0.225 56.525 56.048 0.419 0.000 1.411 189 H CB 1.458 31.449 29.762 0.381 0.000 1.439 189 H HN 0.980 nan 8.280 nan 0.000 0.474 190 G N 3.234 112.387 108.800 0.588 0.000 2.505 190 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.220 190 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.220 190 G C 0.633 175.791 174.900 0.430 0.000 1.145 190 G CA 1.228 46.465 45.100 0.229 0.000 0.761 190 G HN 0.775 nan 8.290 nan 0.000 0.571 191 C N -5.417 114.259 119.300 0.627 0.000 3.292 191 C HA 0.503 4.958 4.460 -0.007 0.000 0.338 191 C C 0.394 175.691 174.990 0.511 0.000 1.323 191 C CA -0.891 58.472 59.018 0.574 0.000 1.232 191 C CB 0.643 28.702 27.740 0.531 0.000 1.517 191 C HN 0.966 nan 8.230 nan 0.000 0.470 192 C N 2.501 122.027 119.300 0.377 0.000 4.209 192 C HA -0.127 4.328 4.460 -0.007 0.000 0.305 192 C C 0.617 175.742 174.990 0.225 0.000 1.339 192 C CA 1.175 60.314 59.018 0.202 0.000 2.062 192 C CB -3.354 24.371 27.740 -0.025 0.000 1.307 192 C HN 1.309 nan 8.230 nan 0.000 0.706 193 H N 1.735 120.938 119.070 0.221 0.000 3.195 193 H HA -0.038 4.514 4.556 -0.007 0.000 0.302 193 H C 0.559 175.913 175.328 0.043 0.000 0.950 193 H CA 1.330 57.424 56.048 0.077 0.000 1.398 193 H CB 0.495 30.265 29.762 0.013 0.000 1.377 193 H HN 0.680 nan 8.280 nan 0.000 0.572 194 N N 3.359 121.826 118.700 -0.388 0.000 2.437 194 N HA 0.231 4.967 4.740 -0.007 0.000 0.259 194 N C -0.668 174.593 175.510 -0.416 0.000 0.983 194 N CA 0.029 52.964 53.050 -0.192 0.000 0.937 194 N CB 1.053 39.573 38.487 0.056 0.000 1.122 194 N HN 0.696 nan 8.380 nan 0.000 0.499 195 A N 2.475 125.173 122.820 -0.204 0.000 2.701 195 A HA 0.128 4.444 4.320 -0.007 0.000 0.297 195 A C 1.302 178.781 177.584 -0.175 0.000 1.197 195 A CA -0.133 51.757 52.037 -0.245 0.000 0.963 195 A CB -0.489 18.176 19.000 -0.558 0.000 1.175 195 A HN 0.691 nan 8.150 nan 0.000 0.531 196 T N -4.527 110.151 114.554 0.207 0.000 3.035 196 T HA 0.320 4.666 4.350 -0.007 0.000 0.259 196 T C 1.679 176.505 174.700 0.210 0.000 1.078 196 T CA 1.303 63.515 62.100 0.186 0.000 1.132 196 T CB -0.150 68.836 68.868 0.197 0.000 0.900 196 T HN 1.638 nan 8.240 nan 0.000 0.480 197 G N 1.510 110.463 108.800 0.254 0.000 2.184 197 G HA2 -0.219 3.736 3.960 -0.007 0.000 0.264 197 G HA3 -0.219 3.736 3.960 -0.007 0.000 0.264 197 G C 0.039 175.089 174.900 0.250 0.000 0.975 197 G CA 0.201 45.425 45.100 0.207 0.000 0.642 197 G HN 0.678 nan 8.290 nan 0.000 0.536 198 I N 2.141 122.886 120.570 0.293 0.000 2.301 198 I HA 0.368 4.534 4.170 -0.007 0.000 0.292 198 I C -0.496 175.801 176.117 0.299 0.000 1.046 198 I CA -0.649 60.803 61.300 0.254 0.000 1.282 198 I CB 0.908 39.037 38.000 0.216 0.000 1.409 198 I HN -0.057 nan 8.210 nan 0.000 0.484 199 D N 7.829 128.382 120.400 0.255 0.000 2.272 199 D HA 0.491 5.126 4.640 -0.007 0.000 0.247 199 D C -2.347 174.010 176.300 0.094 0.000 0.990 199 D CA -1.439 52.732 54.000 0.285 0.000 0.931 199 D CB 1.306 42.324 40.800 0.364 0.000 1.195 199 D HN 0.166 nan 8.370 nan 0.000 0.477 200 P HA 0.197 nan 4.420 nan 0.000 0.276 200 P C -0.072 177.093 177.300 -0.224 0.000 1.244 200 P CA -0.427 62.453 63.100 -0.366 0.000 0.801 200 P CB 0.413 31.558 31.700 -0.926 0.000 1.006 201 T N -1.376 113.058 114.554 -0.200 0.000 2.816 201 T HA 0.141 4.487 4.350 -0.007 0.000 0.282 201 T C 1.296 176.050 174.700 0.090 0.000 0.993 201 T CA -0.738 61.346 62.100 -0.026 0.000 0.994 201 T CB 0.267 69.093 68.868 -0.070 0.000 1.025 201 T HN 0.259 nan 8.240 nan 0.000 0.529 202 L N 0.274 121.618 121.223 0.201 0.000 2.043 202 L HA -0.150 4.186 4.340 -0.007 0.000 0.212 202 L C 2.630 179.617 176.870 0.195 0.000 1.075 202 L CA 2.008 57.014 54.840 0.276 0.000 0.752 202 L CB -0.592 41.570 42.059 0.172 0.000 0.891 202 L HN 0.864 nan 8.230 nan 0.000 0.432 203 E N -0.772 119.470 120.200 0.071 0.000 2.150 203 E HA -0.252 4.094 4.350 -0.007 0.000 0.193 203 E C 2.133 178.722 176.600 -0.019 0.000 0.985 203 E CA 1.042 57.456 56.400 0.023 0.000 0.814 203 E CB 0.024 29.711 29.700 -0.022 0.000 0.752 203 E HN 0.631 nan 8.360 nan 0.000 0.466 204 Q N -0.634 119.073 119.800 -0.155 0.000 2.172 204 Q HA -0.139 4.197 4.340 -0.007 0.000 0.200 204 Q C 1.694 177.714 176.000 0.034 0.000 0.964 204 Q CA 1.022 56.614 55.803 -0.351 0.000 0.855 204 Q CB -0.078 28.165 28.738 -0.824 0.000 0.918 204 Q HN 0.407 nan 8.270 nan 0.000 0.444 205 W N 1.169 122.536 121.300 0.112 0.000 2.358 205 W HA -0.188 4.467 4.660 -0.008 0.000 0.303 205 W C 2.299 178.918 176.519 0.167 0.000 1.208 205 W CA 0.735 58.214 57.345 0.223 0.000 1.274 205 W CB 0.116 29.702 29.460 0.211 0.000 1.138 205 W HN 0.201 nan 8.180 nan 0.000 0.515 206 Q N -0.752 119.242 119.800 0.323 0.000 2.170 206 Q HA -0.159 4.177 4.340 -0.007 0.000 0.203 206 Q C 2.005 178.060 176.000 0.091 0.000 0.976 206 Q CA 2.028 57.920 55.803 0.148 0.000 0.858 206 Q CB -0.330 28.469 28.738 0.102 0.000 0.907 206 Q HN 0.181 nan 8.270 nan 0.000 0.433 207 T N 0.732 115.378 114.554 0.152 0.000 2.812 207 T HA -0.061 4.285 4.350 -0.007 0.000 0.264 207 T C 1.759 176.551 174.700 0.153 0.000 1.042 207 T CA 0.757 62.954 62.100 0.162 0.000 1.140 207 T CB -0.121 68.918 68.868 0.285 0.000 0.870 207 T HN 0.176 nan 8.240 nan 0.000 0.445 208 L N 0.839 122.217 121.223 0.258 0.000 2.046 208 L HA -0.081 4.255 4.340 -0.007 0.000 0.208 208 L C 3.046 179.934 176.870 0.030 0.000 1.077 208 L CA 1.178 56.177 54.840 0.264 0.000 0.747 208 L CB -0.681 41.637 42.059 0.433 0.000 0.896 208 L HN 0.238 nan 8.230 nan 0.000 0.432 209 A N -0.514 122.105 122.820 -0.337 0.000 1.877 209 A HA -0.286 4.030 4.320 -0.007 0.000 0.216 209 A C 2.231 179.625 177.584 -0.316 0.000 1.186 209 A CA 1.823 53.368 52.037 -0.820 0.000 0.620 209 A CB -0.544 17.993 19.000 -0.772 0.000 0.822 209 A HN 0.421 nan 8.150 nan 0.000 0.443 210 Q N -1.262 118.424 119.800 -0.189 0.000 2.050 210 Q HA -0.161 4.175 4.340 -0.007 0.000 0.202 210 Q C 2.075 177.966 176.000 -0.182 0.000 0.980 210 Q CA 1.644 57.352 55.803 -0.159 0.000 0.840 210 Q CB -0.286 28.396 28.738 -0.093 0.000 0.898 210 Q HN 0.574 nan 8.270 nan 0.000 0.424 211 L N -0.007 121.123 121.223 -0.156 0.000 2.042 211 L HA -0.205 4.130 4.340 -0.007 0.000 0.210 211 L C 2.326 178.914 176.870 -0.470 0.000 1.076 211 L CA 2.191 56.881 54.840 -0.251 0.000 0.749 211 L CB -0.918 41.045 42.059 -0.159 0.000 0.893 211 L HN 0.184 nan 8.230 nan 0.000 0.432 212 S N -1.472 114.063 115.700 -0.275 0.000 2.359 212 S HA -0.189 4.277 4.470 -0.007 0.000 0.224 212 S C 2.015 176.497 174.600 -0.197 0.000 1.035 212 S CA 1.763 59.872 58.200 -0.151 0.000 1.018 212 S CB -0.542 63.017 63.200 0.598 0.000 0.876 212 S HN 0.292 nan 8.310 nan 0.000 0.448 213 V N 2.060 121.839 119.914 -0.225 0.000 2.343 213 V HA -0.124 3.992 4.120 -0.007 0.000 0.247 213 V C 2.740 178.679 176.094 -0.258 0.000 1.051 213 V CA 2.224 64.342 62.300 -0.302 0.000 1.036 213 V CB -0.757 30.831 31.823 -0.392 0.000 0.654 213 V HN 0.600 nan 8.190 nan 0.000 0.451 214 E N 0.075 120.103 120.200 -0.288 0.000 2.118 214 E HA -0.274 4.071 4.350 -0.007 0.000 0.195 214 E C 2.056 178.472 176.600 -0.308 0.000 0.992 214 E CA 1.436 57.679 56.400 -0.260 0.000 0.804 214 E CB 0.063 29.615 29.700 -0.247 0.000 0.741 214 E HN 0.458 nan 8.360 nan 0.000 0.458 215 K N -1.152 118.936 120.400 -0.520 0.000 2.400 215 K HA 0.076 4.392 4.320 -0.007 0.000 0.194 215 K C 0.688 177.059 176.600 -0.380 0.000 1.033 215 K CA 0.651 56.575 56.287 -0.605 0.000 1.021 215 K CB 0.599 32.351 32.500 -1.246 0.000 0.808 215 K HN 0.263 nan 8.250 nan 0.000 0.505 216 G N 0.730 109.382 108.800 -0.246 0.000 2.212 216 G HA2 -0.180 3.775 3.960 -0.007 0.000 0.255 216 G HA3 -0.180 3.775 3.960 -0.007 0.000 0.255 216 G C -0.676 174.348 174.900 0.206 0.000 1.062 216 G CA -0.349 44.750 45.100 -0.003 0.000 0.815 216 G HN 0.044 nan 8.290 nan 0.000 0.497 217 W N -1.102 120.275 121.300 0.127 0.000 2.375 217 W HA 0.712 5.369 4.660 -0.005 0.000 0.336 217 W C 0.204 176.843 176.519 0.199 0.000 1.160 217 W CA -1.712 55.718 57.345 0.141 0.000 1.266 217 W CB 0.942 30.492 29.460 0.150 0.000 1.195 217 W HN 0.241 nan 8.180 nan 0.000 0.599 218 L N 5.876 127.332 121.223 0.389 0.000 2.301 218 L HA 0.481 4.816 4.340 -0.007 0.000 0.278 218 L C -2.352 174.659 176.870 0.236 0.000 1.022 218 L CA -2.226 52.788 54.840 0.291 0.000 0.854 218 L CB 0.617 42.806 42.059 0.217 0.000 1.226 218 L HN -0.016 nan 8.230 nan 0.000 0.429 219 P HA 0.207 nan 4.420 nan 0.000 0.276 219 P C -1.140 176.246 177.300 0.143 0.000 1.235 219 P CA -0.055 63.175 63.100 0.217 0.000 0.772 219 P CB 1.028 32.906 31.700 0.296 0.000 0.871 220 L N 4.415 125.651 121.223 0.021 0.000 2.372 220 L HA 0.491 4.826 4.340 -0.007 0.000 0.273 220 L C -1.180 175.683 176.870 -0.013 0.000 0.989 220 L CA -0.891 53.988 54.840 0.064 0.000 0.841 220 L CB 0.531 42.616 42.059 0.044 0.000 1.225 220 L HN 0.175 nan 8.230 nan 0.000 0.414 221 F N 3.043 123.021 119.950 0.046 0.000 2.410 221 F HA 0.260 4.783 4.527 -0.007 0.000 0.349 221 F C 0.439 176.265 175.800 0.043 0.000 1.117 221 F CA -0.197 57.811 58.000 0.014 0.000 1.104 221 F CB 1.189 40.114 39.000 -0.125 0.000 1.122 221 F HN 0.395 nan 8.300 nan 0.000 0.483 222 D N 4.519 125.035 120.400 0.193 0.000 2.443 222 D HA 0.111 4.747 4.640 -0.007 0.000 0.221 222 D C -1.291 175.161 176.300 0.254 0.000 1.097 222 D CA -0.181 53.910 54.000 0.151 0.000 0.865 222 D CB 0.194 41.009 40.800 0.025 0.000 1.034 222 D HN 0.154 nan 8.370 nan 0.000 0.511 223 F N 3.443 123.414 119.950 0.036 0.000 2.319 223 F HA 0.478 5.001 4.527 -0.008 0.000 0.356 223 F C 0.509 176.233 175.800 -0.127 0.000 1.100 223 F CA -1.393 56.609 58.000 0.003 0.000 1.220 223 F CB 0.667 39.640 39.000 -0.044 0.000 1.506 223 F HN 0.460 nan 8.300 nan 0.000 0.512 224 A N 3.347 126.120 122.820 -0.078 0.000 2.390 224 A HA 0.164 4.480 4.320 -0.007 0.000 0.232 224 A C -0.180 176.943 177.584 -0.768 0.000 1.233 224 A CA 0.273 52.005 52.037 -0.508 0.000 0.907 224 A CB -0.289 18.284 19.000 -0.713 0.000 0.967 224 A HN 0.517 nan 8.150 nan 0.000 0.512 225 Y N -0.105 120.129 120.300 -0.110 0.000 2.666 225 Y HA 0.299 4.844 4.550 -0.008 0.000 0.264 225 Y C 0.525 176.438 175.900 0.021 0.000 1.054 225 Y CA -0.778 57.295 58.100 -0.045 0.000 1.121 225 Y CB -0.038 38.403 38.460 -0.032 0.000 1.190 225 Y HN 0.347 nan 8.280 nan 0.000 0.587 226 Q N 0.981 120.634 119.800 -0.245 0.000 2.247 226 Q HA 0.316 4.652 4.340 -0.007 0.000 0.288 226 Q C 1.152 177.158 176.000 0.009 0.000 1.079 226 Q CA 1.530 57.141 55.803 -0.321 0.000 0.932 226 Q CB 0.263 28.505 28.738 -0.828 0.000 1.133 226 Q HN 0.832 nan 8.270 nan 0.000 0.377 227 G N 3.333 112.160 108.800 0.046 0.000 2.179 227 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.220 227 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.220 227 G C 0.142 174.959 174.900 -0.140 0.000 0.990 227 G CA 0.064 45.121 45.100 -0.072 0.000 0.646 227 G HN 0.671 nan 8.290 nan 0.000 0.517 228 F N 0.996 120.950 119.950 0.007 0.000 2.698 228 F HA 0.536 5.060 4.527 -0.005 0.000 0.295 228 F C 2.483 178.294 175.800 0.019 0.000 1.124 228 F CA 1.441 59.446 58.000 0.009 0.000 1.426 228 F CB 0.302 39.339 39.000 0.063 0.000 1.120 228 F HN 0.335 nan 8.300 nan 0.000 0.583 229 A N -0.079 122.864 122.820 0.205 0.000 1.884 229 A HA 0.165 4.480 4.320 -0.007 0.000 0.212 229 A C 2.006 179.645 177.584 0.093 0.000 1.265 229 A CA 0.843 52.977 52.037 0.162 0.000 0.626 229 A CB -0.055 19.070 19.000 0.208 0.000 0.943 229 A HN 0.231 nan 8.150 nan 0.000 0.466 230 R N -2.603 117.944 120.500 0.077 0.000 2.428 230 R HA 0.410 4.746 4.340 -0.007 0.000 0.193 230 R C 0.582 176.876 176.300 -0.010 0.000 0.852 230 R CA 0.734 56.856 56.100 0.038 0.000 1.055 230 R CB 1.282 31.620 30.300 0.063 0.000 1.343 230 R HN 0.646 nan 8.270 nan 0.000 0.655 234 E N 0.839 121.056 120.200 0.028 0.000 2.028 234 E HA -0.184 4.161 4.350 -0.007 0.000 0.191 234 E C 1.646 178.278 176.600 0.053 0.000 0.988 234 E CA 1.633 58.058 56.400 0.040 0.000 0.799 234 E CB 0.192 29.906 29.700 0.024 0.000 0.755 234 E HN 0.454 nan 8.360 nan 0.000 0.447 235 E N 1.248 121.478 120.200 0.049 0.000 2.049 235 E HA -0.188 4.158 4.350 -0.007 0.000 0.198 235 E C 1.720 178.379 176.600 0.098 0.000 1.007 235 E CA 1.523 57.962 56.400 0.065 0.000 0.809 235 E CB -0.242 29.495 29.700 0.061 0.000 0.749 235 E HN 0.181 nan 8.360 nan 0.000 0.450 236 D N -0.438 120.045 120.400 0.138 0.000 2.311 236 D HA -0.119 4.517 4.640 -0.007 0.000 0.212 236 D C 1.129 177.572 176.300 0.239 0.000 0.972 236 D CA 1.242 55.381 54.000 0.232 0.000 0.887 236 D CB -0.160 40.807 40.800 0.280 0.000 0.915 236 D HN 0.243 nan 8.370 nan 0.000 0.497 237 A N 0.020 122.932 122.820 0.153 0.000 2.345 237 A HA 0.061 4.377 4.320 -0.007 0.000 0.225 237 A C 1.775 179.251 177.584 -0.180 0.000 1.243 237 A CA -0.059 51.969 52.037 -0.015 0.000 0.875 237 A CB -0.082 18.964 19.000 0.077 0.000 0.929 237 A HN 0.063 nan 8.150 nan 0.000 0.502 238 E N 0.159 120.288 120.200 -0.119 0.000 2.038 238 E HA -0.170 4.176 4.350 -0.007 0.000 0.195 238 E C 2.168 178.590 176.600 -0.298 0.000 1.000 238 E CA 1.167 57.495 56.400 -0.121 0.000 0.803 238 E CB -0.276 29.422 29.700 -0.003 0.000 0.750 238 E HN 0.598 nan 8.360 nan 0.000 0.448 239 G N 1.616 110.018 108.800 -0.663 0.000 2.514 239 G HA2 -0.298 3.657 3.960 -0.007 0.000 0.217 239 G HA3 -0.298 3.657 3.960 -0.007 0.000 0.217 239 G C 1.566 175.908 174.900 -0.931 0.000 1.198 239 G CA 1.053 45.310 45.100 -1.404 0.000 0.780 239 G HN 0.224 nan 8.290 nan 0.000 0.565 240 L N 0.543 121.052 121.223 -1.190 0.000 2.013 240 L HA -0.025 4.311 4.340 -0.007 0.000 0.212 240 L C 2.776 179.364 176.870 -0.470 0.000 1.073 240 L CA 2.146 56.224 54.840 -1.270 0.000 0.753 240 L CB -0.607 40.624 42.059 -1.381 0.000 0.890 240 L HN 0.145 nan 8.230 nan 0.000 0.432 241 R N -0.392 119.930 120.500 -0.296 0.000 2.152 241 R HA -0.049 4.287 4.340 -0.007 0.000 0.232 241 R C 2.306 178.596 176.300 -0.017 0.000 1.117 241 R CA 1.246 57.303 56.100 -0.072 0.000 0.981 241 R CB -0.602 29.675 30.300 -0.037 0.000 0.870 241 R HN 0.618 nan 8.270 nan 0.000 0.451 242 A N -0.149 122.658 122.820 -0.021 0.000 1.898 242 A HA -0.131 4.184 4.320 -0.007 0.000 0.216 242 A C 1.798 179.459 177.584 0.128 0.000 1.181 242 A CA 1.099 53.175 52.037 0.066 0.000 0.620 242 A CB -0.526 18.546 19.000 0.120 0.000 0.819 242 A HN 0.218 nan 8.150 nan 0.000 0.442 243 F N 0.214 120.158 119.950 -0.010 0.000 2.113 243 F HA -0.052 4.471 4.527 -0.006 0.000 0.297 243 F C 2.837 178.735 175.800 0.164 0.000 1.103 243 F CA 0.993 59.074 58.000 0.134 0.000 1.248 243 F CB -0.712 38.346 39.000 0.095 0.000 0.999 243 F HN 0.245 nan 8.300 nan 0.000 0.475 244 A N -0.123 122.827 122.820 0.216 0.000 1.986 244 A HA -0.159 4.157 4.320 -0.007 0.000 0.220 244 A C 2.320 179.933 177.584 0.049 0.000 1.171 244 A CA 1.854 53.944 52.037 0.089 0.000 0.640 244 A CB -1.298 17.689 19.000 -0.022 0.000 0.811 244 A HN 0.328 nan 8.150 nan 0.000 0.451 245 A N -1.396 121.454 122.820 0.051 0.000 2.119 245 A HA 0.135 4.450 4.320 -0.007 0.000 0.217 245 A C 2.041 179.632 177.584 0.012 0.000 1.153 245 A CA 1.398 53.443 52.037 0.013 0.000 0.692 245 A CB -0.313 18.691 19.000 0.006 0.000 0.799 245 A HN 0.522 nan 8.150 nan 0.000 0.458 246 M N -1.540 118.090 119.600 0.050 0.000 2.421 246 M HA 0.177 4.652 4.480 -0.007 0.000 0.258 246 M C -0.151 176.086 176.300 -0.105 0.000 1.122 246 M CA 0.206 55.480 55.300 -0.044 0.000 1.078 246 M CB 0.140 32.667 32.600 -0.121 0.000 1.380 246 M HN 0.358 nan 8.290 nan 0.000 0.499 247 H N 0.124 119.207 119.070 0.022 0.000 2.525 247 H HA 0.311 4.863 4.556 -0.007 0.000 0.340 247 H C 0.718 176.069 175.328 0.038 0.000 1.168 247 H CA -0.274 55.809 56.048 0.059 0.000 1.247 247 H CB 1.402 31.256 29.762 0.152 0.000 1.568 247 H HN -0.180 nan 8.280 nan 0.000 0.536 248 K N 0.855 121.354 120.400 0.164 0.000 2.168 248 K HA 0.089 4.405 4.320 -0.007 0.000 0.201 248 K C -0.261 176.417 176.600 0.128 0.000 1.049 248 K CA 0.811 57.158 56.287 0.100 0.000 0.974 248 K CB 0.448 32.992 32.500 0.073 0.000 0.792 248 K HN 0.665 nan 8.250 nan 0.000 0.463 249 E N 0.537 120.854 120.200 0.195 0.000 2.212 249 E HA 0.550 4.896 4.350 -0.007 0.000 0.268 249 E C -1.071 175.661 176.600 0.220 0.000 0.902 249 E CA -0.513 56.002 56.400 0.191 0.000 0.779 249 E CB 2.485 32.300 29.700 0.191 0.000 1.172 249 E HN -0.059 nan 8.360 nan 0.000 0.409 250 L N 2.439 123.774 121.223 0.188 0.000 2.653 250 L HA 0.557 4.893 4.340 -0.007 0.000 0.257 250 L C -1.982 175.008 176.870 0.200 0.000 0.969 250 L CA -0.524 54.434 54.840 0.195 0.000 0.869 250 L CB 1.811 43.979 42.059 0.182 0.000 1.439 250 L HN 0.592 nan 8.230 nan 0.000 0.414 251 I N 3.284 123.985 120.570 0.219 0.000 2.533 251 I HA 0.539 4.705 4.170 -0.007 0.000 0.290 251 I C -1.161 175.089 176.117 0.222 0.000 1.056 251 I CA -0.806 60.617 61.300 0.205 0.000 1.057 251 I CB 2.179 40.302 38.000 0.206 0.000 1.240 251 I HN 0.176 nan 8.210 nan 0.000 0.423 252 V N 4.898 124.926 119.914 0.190 0.000 2.483 252 V HA 0.644 4.759 4.120 -0.007 0.000 0.297 252 V C 0.008 176.187 176.094 0.141 0.000 1.027 252 V CA -0.641 61.762 62.300 0.173 0.000 0.855 252 V CB 1.650 33.534 31.823 0.102 0.000 0.995 252 V HN 0.794 nan 8.190 nan 0.000 0.424 253 A N 3.746 126.660 122.820 0.155 0.000 2.322 253 A HA 0.760 5.076 4.320 -0.007 0.000 0.327 253 A C 0.317 177.950 177.584 0.080 0.000 1.394 253 A CA -0.354 51.755 52.037 0.120 0.000 0.921 253 A CB 0.425 19.512 19.000 0.145 0.000 1.153 253 A HN 0.972 nan 8.150 nan 0.000 0.523 254 S N 1.436 117.141 115.700 0.008 0.000 2.638 254 S HA 0.823 5.289 4.470 -0.007 0.000 0.298 254 S C 0.006 174.465 174.600 -0.234 0.000 1.111 254 S CA -0.507 57.621 58.200 -0.120 0.000 1.027 254 S CB 1.700 64.770 63.200 -0.217 0.000 1.064 254 S HN 1.010 nan 8.310 nan 0.000 0.525 255 S N 0.101 115.575 115.700 -0.376 0.000 2.548 255 S HA 0.617 5.083 4.470 -0.007 0.000 0.286 255 S C -1.387 172.928 174.600 -0.476 0.000 1.098 255 S CA -0.606 57.386 58.200 -0.346 0.000 0.930 255 S CB 0.823 63.849 63.200 -0.290 0.000 1.070 255 S HN 0.702 nan 8.310 nan 0.000 0.480 256 Y N 1.592 121.827 120.300 -0.109 0.000 2.557 256 Y HA 0.395 4.941 4.550 -0.007 0.000 0.247 256 Y C 1.346 177.192 175.900 -0.090 0.000 1.164 256 Y CA -0.350 57.711 58.100 -0.065 0.000 1.218 256 Y CB 0.262 38.622 38.460 -0.167 0.000 1.210 256 Y HN 0.483 nan 8.280 nan 0.000 0.529 260 F N 1.045 121.094 119.950 0.165 0.000 2.798 260 F HA 0.533 5.056 4.527 -0.008 0.000 0.328 260 F C 1.581 177.377 175.800 -0.007 0.000 1.098 260 F CA 0.362 58.416 58.000 0.089 0.000 1.172 260 F CB 1.064 40.008 39.000 -0.093 0.000 1.072 260 F HN 0.202 nan 8.300 nan 0.000 0.555 261 G N 1.539 110.348 108.800 0.016 0.000 2.283 261 G HA2 -0.318 3.638 3.960 -0.007 0.000 0.280 261 G HA3 -0.318 3.638 3.960 -0.007 0.000 0.280 261 G C 0.562 175.419 174.900 -0.073 0.000 1.029 261 G CA 0.428 45.466 45.100 -0.103 0.000 0.840 261 G HN 0.403 nan 8.290 nan 0.000 0.505 262 L N -0.300 120.843 121.223 -0.134 0.000 2.783 262 L HA 0.275 4.610 4.340 -0.007 0.000 0.236 262 L C 2.184 179.049 176.870 -0.008 0.000 1.225 262 L CA -0.772 54.055 54.840 -0.022 0.000 1.026 262 L CB -0.406 41.637 42.059 -0.026 0.000 1.314 262 L HN 0.334 nan 8.230 nan 0.000 0.489 263 Y N 0.945 121.292 120.300 0.078 0.000 1.967 263 Y HA -0.431 4.115 4.550 -0.007 0.000 0.255 263 Y C 2.478 178.398 175.900 0.033 0.000 1.197 263 Y CA 2.169 60.300 58.100 0.051 0.000 1.088 263 Y CB -0.842 37.652 38.460 0.057 0.000 0.917 263 Y HN 0.565 nan 8.280 nan 0.000 0.497 264 N N -0.074 118.759 118.700 0.222 0.000 2.571 264 N HA -0.115 4.621 4.740 -0.007 0.000 0.189 264 N C 0.703 176.256 175.510 0.073 0.000 1.154 264 N CA 1.146 54.269 53.050 0.121 0.000 0.907 264 N CB -0.427 38.120 38.487 0.100 0.000 0.977 264 N HN 0.449 nan 8.380 nan 0.000 0.449 265 E N 0.472 120.711 120.200 0.065 0.000 2.479 265 E HA 0.057 4.402 4.350 -0.007 0.000 0.193 265 E C -0.284 176.306 176.600 -0.017 0.000 1.049 265 E CA -0.128 56.292 56.400 0.035 0.000 0.870 265 E CB 0.123 29.852 29.700 0.048 0.000 0.944 265 E HN 0.179 nan 8.360 nan 0.000 0.492 266 R N -0.036 120.457 120.500 -0.012 0.000 2.992 266 R HA -0.123 4.213 4.340 -0.007 0.000 0.263 266 R C -0.728 175.530 176.300 -0.071 0.000 0.902 266 R CA 0.231 56.306 56.100 -0.042 0.000 0.667 266 R CB -3.061 27.197 30.300 -0.071 0.000 1.504 266 R HN -0.075 nan 8.270 nan 0.000 0.489 267 V N 0.443 120.335 119.914 -0.037 0.000 2.378 267 V HA 0.913 5.028 4.120 -0.007 0.000 0.288 267 V C 1.093 177.270 176.094 0.138 0.000 1.016 267 V CA 0.027 62.324 62.300 -0.007 0.000 0.840 267 V CB 2.126 33.927 31.823 -0.037 0.000 0.994 267 V HN 0.766 nan 8.190 nan 0.000 0.431 268 G N 2.759 111.661 108.800 0.171 0.000 2.600 268 G HA2 0.899 4.855 3.960 -0.007 0.000 0.293 268 G HA3 0.899 4.855 3.960 -0.007 0.000 0.293 268 G C -1.503 173.562 174.900 0.275 0.000 1.408 268 G CA -0.097 45.105 45.100 0.169 0.000 0.782 268 G HN 1.164 nan 8.290 nan 0.000 0.482 269 A N -1.609 121.316 122.820 0.175 0.000 2.594 269 A HA 0.669 4.985 4.320 -0.007 0.000 0.295 269 A C -1.200 176.463 177.584 0.131 0.000 1.071 269 A CA -0.313 51.857 52.037 0.221 0.000 0.685 269 A CB 1.486 20.642 19.000 0.259 0.000 1.285 269 A HN 1.875 nan 8.150 nan 0.000 0.405 270 C N 1.903 121.298 119.300 0.159 0.000 2.293 270 C HA 0.776 5.232 4.460 -0.007 0.000 0.323 270 C C -0.023 175.050 174.990 0.139 0.000 1.240 270 C CA 0.011 59.113 59.018 0.140 0.000 1.497 270 C CB -0.462 27.364 27.740 0.144 0.000 2.171 270 C HN 0.798 nan 8.230 nan 0.000 0.465 271 T N 7.038 121.658 114.554 0.111 0.000 2.771 271 T HA 0.397 4.742 4.350 -0.007 0.000 0.281 271 T C -0.429 174.339 174.700 0.113 0.000 0.982 271 T CA -0.263 61.898 62.100 0.102 0.000 0.978 271 T CB 0.978 69.906 68.868 0.100 0.000 0.930 271 T HN 0.601 nan 8.240 nan 0.000 0.447 272 L N 4.193 125.453 121.223 0.062 0.000 2.282 272 L HA 0.618 4.953 4.340 -0.007 0.000 0.288 272 L C -0.873 176.028 176.870 0.051 0.000 1.033 272 L CA -0.732 54.139 54.840 0.051 0.000 0.807 272 L CB 1.423 43.493 42.059 0.018 0.000 1.209 272 L HN 0.402 nan 8.230 nan 0.000 0.423 273 V N 3.927 123.893 119.914 0.085 0.000 2.487 273 V HA 0.720 4.836 4.120 -0.007 0.000 0.298 273 V C 0.094 176.230 176.094 0.070 0.000 1.028 273 V CA -0.471 61.858 62.300 0.048 0.000 0.860 273 V CB 1.572 33.410 31.823 0.025 0.000 0.991 273 V HN 0.903 nan 8.190 nan 0.000 0.427 274 A N 3.404 126.251 122.820 0.044 0.000 2.387 274 A HA 0.919 5.235 4.320 -0.007 0.000 0.298 274 A C 1.147 178.756 177.584 0.040 0.000 1.165 274 A CA 0.071 52.148 52.037 0.067 0.000 0.814 274 A CB 1.395 20.442 19.000 0.079 0.000 1.357 274 A HN 1.153 nan 8.150 nan 0.000 0.443 275 A N -0.437 122.413 122.820 0.049 0.000 1.972 275 A HA 0.234 4.550 4.320 -0.007 0.000 0.219 275 A C 0.531 178.123 177.584 0.015 0.000 1.169 275 A CA 2.288 54.343 52.037 0.031 0.000 0.635 275 A CB -0.698 18.324 19.000 0.036 0.000 0.810 275 A HN 1.052 nan 8.150 nan 0.000 0.446 276 D N -4.689 115.723 120.400 0.019 0.000 2.615 276 D HA 0.349 4.985 4.640 -0.007 0.000 0.267 276 D C 0.508 176.815 176.300 0.013 0.000 1.236 276 D CA 0.100 54.106 54.000 0.010 0.000 0.839 276 D CB 0.457 41.264 40.800 0.013 0.000 1.380 276 D HN -0.159 nan 8.370 nan 0.000 0.433 277 S N -0.783 114.920 115.700 0.006 0.000 2.359 277 S HA -0.266 4.200 4.470 -0.007 0.000 0.222 277 S C 1.512 176.127 174.600 0.025 0.000 1.038 277 S CA 1.882 60.087 58.200 0.007 0.000 1.051 277 S CB -0.502 62.701 63.200 0.004 0.000 0.944 277 S HN 0.551 nan 8.310 nan 0.000 0.433 278 E N -0.131 120.086 120.200 0.029 0.000 2.114 278 E HA -0.167 4.178 4.350 -0.007 0.000 0.199 278 E C 1.974 178.607 176.600 0.054 0.000 1.008 278 E CA 1.938 58.361 56.400 0.039 0.000 0.810 278 E CB -0.564 29.157 29.700 0.034 0.000 0.739 278 E HN 0.631 nan 8.360 nan 0.000 0.456 279 T N 0.456 115.043 114.554 0.055 0.000 2.812 279 T HA -0.089 4.256 4.350 -0.007 0.000 0.264 279 T C 1.934 176.692 174.700 0.097 0.000 1.042 279 T CA 1.061 63.206 62.100 0.075 0.000 1.140 279 T CB -0.328 68.582 68.868 0.070 0.000 0.870 279 T HN 0.049 nan 8.240 nan 0.000 0.445 280 V N 1.879 121.839 119.914 0.077 0.000 2.515 280 V HA -0.152 3.964 4.120 -0.007 0.000 0.250 280 V C 2.001 178.166 176.094 0.119 0.000 1.058 280 V CA 1.851 64.200 62.300 0.082 0.000 1.064 280 V CB -0.477 31.357 31.823 0.017 0.000 0.675 280 V HN 0.357 nan 8.190 nan 0.000 0.461 281 D N -0.449 120.012 120.400 0.101 0.000 2.117 281 D HA -0.145 4.491 4.640 -0.007 0.000 0.198 281 D C 2.291 178.690 176.300 0.165 0.000 0.982 281 D CA 1.221 55.304 54.000 0.138 0.000 0.828 281 D CB -0.256 40.599 40.800 0.092 0.000 0.967 281 D HN 0.368 nan 8.370 nan 0.000 0.464 282 R N 0.370 120.949 120.500 0.133 0.000 2.092 282 R HA -0.019 4.317 4.340 -0.007 0.000 0.231 282 R C 2.023 178.425 176.300 0.169 0.000 1.119 282 R CA 1.203 57.379 56.100 0.127 0.000 0.970 282 R CB -0.017 30.343 30.300 0.099 0.000 0.864 282 R HN 0.090 nan 8.270 nan 0.000 0.440 283 A N 0.102 123.049 122.820 0.211 0.000 1.929 283 A HA -0.143 4.173 4.320 -0.007 0.000 0.216 283 A C 1.859 179.631 177.584 0.312 0.000 1.176 283 A CA 0.768 52.991 52.037 0.310 0.000 0.628 283 A CB -0.615 18.587 19.000 0.337 0.000 0.816 283 A HN 0.429 nan 8.150 nan 0.000 0.444 284 F N 1.937 121.922 119.950 0.058 0.000 2.216 284 F HA -0.178 4.345 4.527 -0.007 0.000 0.300 284 F C 2.781 178.596 175.800 0.025 0.000 1.085 284 F CA 1.421 59.413 58.000 -0.012 0.000 1.326 284 F CB -0.403 38.593 39.000 -0.006 0.000 1.027 284 F HN 0.344 nan 8.300 nan 0.000 0.497 285 S N -0.507 115.243 115.700 0.082 0.000 2.383 285 S HA -0.240 4.226 4.470 -0.007 0.000 0.229 285 S C 1.871 176.455 174.600 -0.027 0.000 1.030 285 S CA 1.281 59.476 58.200 -0.008 0.000 1.002 285 S CB -0.594 62.638 63.200 0.054 0.000 0.829 285 S HN 0.501 nan 8.310 nan 0.000 0.467 286 Q N 0.137 119.988 119.800 0.084 0.000 2.311 286 Q HA 0.157 4.493 4.340 -0.007 0.000 0.203 286 Q C 2.029 178.127 176.000 0.163 0.000 0.954 286 Q CA 0.945 56.834 55.803 0.142 0.000 0.885 286 Q CB -0.325 28.552 28.738 0.232 0.000 0.963 286 Q HN 0.765 nan 8.270 nan 0.000 0.471 287 M N 0.500 120.115 119.600 0.024 0.000 2.156 287 M HA -0.119 4.356 4.480 -0.007 0.000 0.264 287 M C 1.681 177.836 176.300 -0.241 0.000 1.067 287 M CA 1.372 56.585 55.300 -0.145 0.000 1.131 287 M CB 0.166 32.499 32.600 -0.445 0.000 1.368 287 M HN -0.065 nan 8.290 nan 0.000 0.416 288 K N 0.386 120.551 120.400 -0.391 0.000 2.057 288 K HA -0.092 4.223 4.320 -0.007 0.000 0.207 288 K C 2.031 178.511 176.600 -0.200 0.000 1.049 288 K CA 1.448 57.527 56.287 -0.345 0.000 0.931 288 K CB -0.448 31.829 32.500 -0.372 0.000 0.714 288 K HN 0.437 nan 8.250 nan 0.000 0.440 289 A N 1.854 124.596 122.820 -0.130 0.000 1.940 289 A HA -0.142 4.174 4.320 -0.007 0.000 0.219 289 A C 2.426 179.961 177.584 -0.081 0.000 1.176 289 A CA 1.928 53.915 52.037 -0.084 0.000 0.631 289 A CB -0.615 18.364 19.000 -0.036 0.000 0.814 289 A HN 0.348 nan 8.150 nan 0.000 0.446 290 A N -0.380 122.408 122.820 -0.052 0.000 1.930 290 A HA -0.020 4.296 4.320 -0.007 0.000 0.217 290 A C 2.101 179.609 177.584 -0.127 0.000 1.175 290 A CA 1.432 53.447 52.037 -0.036 0.000 0.627 290 A CB -0.506 18.527 19.000 0.056 0.000 0.815 290 A HN 0.499 nan 8.150 nan 0.000 0.443 291 I N -1.281 119.167 120.570 -0.204 0.000 2.233 291 I HA -0.194 3.972 4.170 -0.007 0.000 0.243 291 I C 2.616 178.462 176.117 -0.451 0.000 1.093 291 I CA 1.498 62.557 61.300 -0.403 0.000 1.380 291 I CB -0.206 37.573 38.000 -0.369 0.000 1.067 291 I HN 0.293 nan 8.210 nan 0.000 0.413 292 R N 1.304 121.634 120.500 -0.284 0.000 2.139 292 R HA -0.158 4.178 4.340 -0.007 0.000 0.243 292 R C 1.976 178.164 176.300 -0.187 0.000 1.145 292 R CA 1.648 57.614 56.100 -0.225 0.000 0.976 292 R CB -0.232 29.973 30.300 -0.159 0.000 0.866 292 R HN 0.385 nan 8.270 nan 0.000 0.449 293 A N -0.453 122.271 122.820 -0.160 0.000 2.251 293 A HA 0.031 4.346 4.320 -0.007 0.000 0.209 293 A C 1.495 179.017 177.584 -0.103 0.000 1.187 293 A CA 0.562 52.536 52.037 -0.106 0.000 0.823 293 A CB -0.265 18.694 19.000 -0.069 0.000 0.846 293 A HN 0.373 nan 8.150 nan 0.000 0.486 294 N N -0.623 117.969 118.700 -0.180 0.000 2.531 294 N HA 0.031 4.767 4.740 -0.007 0.000 0.223 294 N C 1.021 176.500 175.510 -0.052 0.000 1.023 294 N CA 1.632 54.613 53.050 -0.115 0.000 1.124 294 N CB -0.035 38.385 38.487 -0.112 0.000 1.427 294 N HN 0.458 nan 8.380 nan 0.000 0.558 295 Y N -1.623 118.670 120.300 -0.013 0.000 2.527 295 Y HA 0.571 5.116 4.550 -0.008 0.000 0.247 295 Y C 1.264 177.155 175.900 -0.015 0.000 1.138 295 Y CA 0.354 58.449 58.100 -0.009 0.000 1.228 295 Y CB 0.008 38.466 38.460 -0.002 0.000 1.252 295 Y HN 0.122 nan 8.280 nan 0.000 0.531 296 S N 0.975 116.507 115.700 -0.281 0.000 1.402 296 S HA -0.297 4.169 4.470 -0.007 0.000 0.247 296 S C -0.151 174.362 174.600 -0.146 0.000 0.661 296 S CA 1.828 59.915 58.200 -0.188 0.000 1.198 296 S CB -1.884 61.257 63.200 -0.099 0.000 1.282 296 S HN 0.999 nan 8.310 nan 0.000 0.501 297 N N 1.364 120.108 118.700 0.073 0.000 2.591 297 N HA 0.734 5.469 4.740 -0.007 0.000 0.263 297 N C -3.371 172.346 175.510 0.344 0.000 1.308 297 N CA -1.279 51.867 53.050 0.160 0.000 0.837 297 N CB 1.472 40.011 38.487 0.088 0.000 1.548 297 N HN 0.317 nan 8.380 nan 0.000 0.493 298 P HA 0.415 nan 4.420 nan 0.000 0.282 298 P C -2.689 174.613 177.300 0.002 0.000 1.259 298 P CA -1.426 61.727 63.100 0.088 0.000 0.826 298 P CB -0.055 31.662 31.700 0.027 0.000 1.064 299 P HA 0.126 nan 4.420 nan 0.000 0.276 299 P C 0.394 177.640 177.300 -0.090 0.000 1.243 299 P CA 0.013 63.077 63.100 -0.061 0.000 0.768 299 P CB 0.531 32.185 31.700 -0.078 0.000 0.856 300 A N 3.479 126.266 122.820 -0.054 0.000 1.872 300 A HA -0.208 4.107 4.320 -0.007 0.000 0.214 300 A C 2.087 179.627 177.584 -0.073 0.000 1.187 300 A CA 1.586 53.579 52.037 -0.074 0.000 0.614 300 A CB -1.581 17.397 19.000 -0.035 0.000 0.826 300 A HN 0.624 nan 8.150 nan 0.000 0.442 301 H N -0.125 118.882 119.070 -0.106 0.000 2.306 301 H HA -0.189 4.362 4.556 -0.008 0.000 0.289 301 H C 2.250 177.503 175.328 -0.126 0.000 1.081 301 H CA 2.653 58.644 56.048 -0.095 0.000 1.163 301 H CB -0.888 28.833 29.762 -0.068 0.000 1.357 301 H HN 0.329 nan 8.280 nan 0.000 0.524 302 G N -0.426 108.262 108.800 -0.187 0.000 2.513 302 G HA2 -0.323 3.633 3.960 -0.007 0.000 0.219 302 G HA3 -0.323 3.633 3.960 -0.007 0.000 0.219 302 G C 1.897 176.577 174.900 -0.366 0.000 1.160 302 G CA 1.753 46.690 45.100 -0.272 0.000 0.767 302 G HN 0.705 nan 8.290 nan 0.000 0.571 303 A N 0.185 122.762 122.820 -0.404 0.000 1.969 303 A HA 0.104 4.420 4.320 -0.007 0.000 0.218 303 A C 2.689 180.044 177.584 -0.381 0.000 1.169 303 A CA 2.105 53.782 52.037 -0.599 0.000 0.635 303 A CB -0.470 17.970 19.000 -0.932 0.000 0.810 303 A HN 0.316 nan 8.150 nan 0.000 0.445 304 S N -0.525 115.002 115.700 -0.287 0.000 2.383 304 S HA -0.112 4.354 4.470 -0.007 0.000 0.227 304 S C 1.915 176.394 174.600 -0.201 0.000 1.026 304 S CA 1.312 59.403 58.200 -0.182 0.000 0.981 304 S CB -0.365 62.763 63.200 -0.121 0.000 0.818 304 S HN 0.350 nan 8.310 nan 0.000 0.472 305 V N 1.507 121.242 119.914 -0.299 0.000 2.255 305 V HA -0.171 3.945 4.120 -0.007 0.000 0.247 305 V C 2.322 178.223 176.094 -0.322 0.000 1.051 305 V CA 1.646 63.774 62.300 -0.286 0.000 1.018 305 V CB -0.768 30.851 31.823 -0.340 0.000 0.641 305 V HN 0.337 nan 8.190 nan 0.000 0.445 306 V N 0.319 119.938 119.914 -0.491 0.000 2.287 306 V HA -0.305 3.811 4.120 -0.007 0.000 0.248 306 V C 2.689 178.496 176.094 -0.479 0.000 1.053 306 V CA 2.233 64.062 62.300 -0.786 0.000 1.027 306 V CB -1.234 29.922 31.823 -1.112 0.000 0.646 306 V HN 0.581 nan 8.190 nan 0.000 0.447 307 A N -0.646 122.030 122.820 -0.240 0.000 1.972 307 A HA -0.203 4.112 4.320 -0.007 0.000 0.219 307 A C 2.379 179.877 177.584 -0.145 0.000 1.169 307 A CA 2.368 54.321 52.037 -0.140 0.000 0.635 307 A CB -0.847 18.144 19.000 -0.015 0.000 0.810 307 A HN 0.514 nan 8.150 nan 0.000 0.446 308 T N 0.121 114.584 114.554 -0.151 0.000 2.777 308 T HA -0.041 4.305 4.350 -0.007 0.000 0.266 308 T C 1.803 176.402 174.700 -0.168 0.000 1.040 308 T CA 1.433 63.439 62.100 -0.156 0.000 1.141 308 T CB -0.324 68.463 68.868 -0.136 0.000 0.868 308 T HN 0.418 nan 8.240 nan 0.000 0.444 309 I N 0.690 121.164 120.570 -0.160 0.000 2.163 309 I HA -0.092 4.074 4.170 -0.007 0.000 0.240 309 I C 2.200 178.262 176.117 -0.092 0.000 1.081 309 I CA 1.170 62.406 61.300 -0.106 0.000 1.353 309 I CB -0.302 37.661 38.000 -0.062 0.000 1.054 309 I HN 0.171 nan 8.210 nan 0.000 0.407 310 L N 0.387 121.519 121.223 -0.151 0.000 2.265 310 L HA -0.165 4.171 4.340 -0.007 0.000 0.215 310 L C 2.274 179.104 176.870 -0.068 0.000 1.117 310 L CA 1.388 56.163 54.840 -0.109 0.000 0.782 310 L CB -0.512 41.436 42.059 -0.186 0.000 0.914 310 L HN 0.383 nan 8.230 nan 0.000 0.441 311 S N -2.405 113.243 115.700 -0.087 0.000 2.556 311 S HA 0.020 4.486 4.470 -0.007 0.000 0.216 311 S C 0.685 175.247 174.600 -0.064 0.000 0.970 311 S CA -0.472 57.687 58.200 -0.067 0.000 0.912 311 S CB -0.188 62.971 63.200 -0.070 0.000 0.790 311 S HN 0.365 nan 8.310 nan 0.000 0.504 312 N N 1.395 120.054 118.700 -0.069 0.000 2.476 312 N HA 0.154 4.889 4.740 -0.007 0.000 0.257 312 N C -0.561 174.932 175.510 -0.029 0.000 0.970 312 N CA -0.165 52.844 53.050 -0.069 0.000 0.938 312 N CB 1.442 39.859 38.487 -0.117 0.000 1.144 312 N HN -0.111 nan 8.380 nan 0.000 0.500 313 D N 3.291 123.679 120.400 -0.021 0.000 2.133 313 D HA -0.196 4.440 4.640 -0.007 0.000 0.192 313 D C 1.641 177.942 176.300 0.001 0.000 1.001 313 D CA 1.621 55.618 54.000 -0.004 0.000 0.844 313 D CB 0.004 40.799 40.800 -0.008 0.000 0.944 313 D HN 0.730 nan 8.370 nan 0.000 0.447 314 A N 0.614 123.427 122.820 -0.011 0.000 1.845 314 A HA -0.132 4.184 4.320 -0.007 0.000 0.215 314 A C 2.521 180.108 177.584 0.005 0.000 1.195 314 A CA 1.106 53.139 52.037 -0.008 0.000 0.616 314 A CB -0.958 18.032 19.000 -0.017 0.000 0.832 314 A HN 0.231 nan 8.150 nan 0.000 0.443 315 L N -1.097 120.124 121.223 -0.003 0.000 2.079 315 L HA -0.203 4.133 4.340 -0.007 0.000 0.210 315 L C 2.841 179.762 176.870 0.085 0.000 1.081 315 L CA 1.796 56.649 54.840 0.021 0.000 0.752 315 L CB -0.456 41.591 42.059 -0.019 0.000 0.896 315 L HN 0.483 nan 8.230 nan 0.000 0.433 316 R N 0.167 120.720 120.500 0.089 0.000 2.081 316 R HA -0.190 4.146 4.340 -0.007 0.000 0.235 316 R C 2.341 178.742 176.300 0.169 0.000 1.131 316 R CA 1.438 57.655 56.100 0.194 0.000 0.960 316 R CB -0.221 30.169 30.300 0.150 0.000 0.856 316 R HN 0.352 nan 8.270 nan 0.000 0.436 317 A N 0.980 123.840 122.820 0.066 0.000 1.877 317 A HA -0.154 4.162 4.320 -0.007 0.000 0.216 317 A C 2.133 179.708 177.584 -0.015 0.000 1.186 317 A CA 1.529 53.570 52.037 0.007 0.000 0.620 317 A CB -0.505 18.491 19.000 -0.006 0.000 0.822 317 A HN 0.364 nan 8.150 nan 0.000 0.443 318 I N -2.333 118.247 120.570 0.017 0.000 2.286 318 I HA -0.254 3.911 4.170 -0.007 0.000 0.248 318 I C 2.394 178.509 176.117 -0.003 0.000 1.115 318 I CA 1.584 62.886 61.300 0.003 0.000 1.392 318 I CB -0.326 37.689 38.000 0.024 0.000 1.065 318 I HN 0.753 nan 8.210 nan 0.000 0.418 319 W N 2.241 123.462 121.300 -0.132 0.000 2.381 319 W HA -0.143 4.512 4.660 -0.008 0.000 0.301 319 W C 2.278 178.646 176.519 -0.252 0.000 1.205 319 W CA 1.258 58.473 57.345 -0.216 0.000 1.285 319 W CB -0.263 29.032 29.460 -0.274 0.000 1.133 319 W HN 0.026 nan 8.180 nan 0.000 0.521 320 E N -0.020 119.815 120.200 -0.608 0.000 2.118 320 E HA -0.324 4.022 4.350 -0.007 0.000 0.195 320 E C 1.995 178.245 176.600 -0.584 0.000 0.992 320 E CA 1.654 57.553 56.400 -0.834 0.000 0.804 320 E CB -0.286 29.148 29.700 -0.444 0.000 0.741 320 E HN 0.245 nan 8.360 nan 0.000 0.458 321 Q N 1.163 120.746 119.800 -0.361 0.000 2.079 321 Q HA -0.159 4.176 4.340 -0.007 0.000 0.200 321 Q C 1.583 177.408 176.000 -0.291 0.000 0.974 321 Q CA 1.524 57.167 55.803 -0.267 0.000 0.840 321 Q CB 0.036 28.677 28.738 -0.161 0.000 0.898 321 Q HN 0.304 nan 8.270 nan 0.000 0.430 322 E N -0.412 119.603 120.200 -0.308 0.000 2.110 322 E HA -0.179 4.167 4.350 -0.007 0.000 0.193 322 E C 1.839 178.202 176.600 -0.394 0.000 0.988 322 E CA 0.997 57.236 56.400 -0.269 0.000 0.804 322 E CB -0.198 29.400 29.700 -0.170 0.000 0.745 322 E HN 0.254 nan 8.360 nan 0.000 0.458 323 L N 1.154 122.008 121.223 -0.615 0.000 2.056 323 L HA -0.121 4.215 4.340 -0.007 0.000 0.207 323 L C 2.219 178.729 176.870 -0.599 0.000 1.078 323 L CA 1.896 56.312 54.840 -0.706 0.000 0.749 323 L CB -0.737 40.736 42.059 -0.975 0.000 0.901 323 L HN -0.010 nan 8.230 nan 0.000 0.433 324 T N -0.325 113.937 114.554 -0.487 0.000 2.720 324 T HA -0.174 4.172 4.350 -0.007 0.000 0.268 324 T C 1.479 176.010 174.700 -0.283 0.000 1.037 324 T CA 1.589 63.477 62.100 -0.354 0.000 1.144 324 T CB -0.356 68.347 68.868 -0.276 0.000 0.864 324 T HN 0.394 nan 8.240 nan 0.000 0.444 325 D N 0.831 121.078 120.400 -0.254 0.000 2.123 325 D HA -0.035 4.601 4.640 -0.007 0.000 0.196 325 D C 2.093 178.291 176.300 -0.170 0.000 0.992 325 D CA 1.015 54.914 54.000 -0.168 0.000 0.833 325 D CB -0.278 40.447 40.800 -0.125 0.000 0.954 325 D HN 0.392 nan 8.370 nan 0.000 0.455 326 M N -0.029 119.380 119.600 -0.319 0.000 2.067 326 M HA -0.130 4.346 4.480 -0.007 0.000 0.260 326 M C 2.377 178.505 176.300 -0.286 0.000 1.069 326 M CA 1.140 56.179 55.300 -0.436 0.000 1.117 326 M CB -0.186 31.907 32.600 -0.844 0.000 1.334 326 M HN -0.079 nan 8.290 nan 0.000 0.407 327 R N 0.582 120.825 120.500 -0.429 0.000 2.083 327 R HA -0.226 4.110 4.340 -0.007 0.000 0.237 327 R C 1.995 178.232 176.300 -0.104 0.000 1.137 327 R CA 2.059 57.988 56.100 -0.285 0.000 0.951 327 R CB -0.265 29.832 30.300 -0.337 0.000 0.851 327 R HN 0.444 nan 8.270 nan 0.000 0.434 328 Q N -0.445 119.289 119.800 -0.110 0.000 2.167 328 Q HA -0.099 4.237 4.340 -0.007 0.000 0.202 328 Q C 2.283 178.281 176.000 -0.004 0.000 0.970 328 Q CA 1.060 56.832 55.803 -0.052 0.000 0.855 328 Q CB -0.021 28.678 28.738 -0.064 0.000 0.911 328 Q HN 0.183 nan 8.270 nan 0.000 0.438 329 R N 0.540 121.055 120.500 0.025 0.000 2.083 329 R HA -0.140 4.195 4.340 -0.007 0.000 0.237 329 R C 2.042 178.394 176.300 0.087 0.000 1.137 329 R CA 1.382 57.532 56.100 0.084 0.000 0.951 329 R CB -0.513 29.912 30.300 0.208 0.000 0.851 329 R HN 0.351 nan 8.270 nan 0.000 0.434 330 I N 0.717 121.358 120.570 0.119 0.000 2.179 330 I HA -0.297 3.868 4.170 -0.007 0.000 0.242 330 I C 2.470 178.618 176.117 0.052 0.000 1.088 330 I CA 1.344 62.703 61.300 0.099 0.000 1.357 330 I CB -0.295 37.796 38.000 0.152 0.000 1.051 330 I HN 0.210 nan 8.210 nan 0.000 0.409 331 Q N 0.176 120.001 119.800 0.041 0.000 2.124 331 Q HA -0.222 4.113 4.340 -0.007 0.000 0.202 331 Q C 2.345 178.362 176.000 0.028 0.000 0.977 331 Q CA 1.367 57.189 55.803 0.032 0.000 0.850 331 Q CB -0.104 28.646 28.738 0.019 0.000 0.901 331 Q HN 0.301 nan 8.270 nan 0.000 0.429 332 R N -0.097 120.417 120.500 0.023 0.000 2.073 332 R HA -0.061 4.275 4.340 -0.007 0.000 0.234 332 R C 2.134 178.450 176.300 0.026 0.000 1.134 332 R CA 1.380 57.492 56.100 0.020 0.000 0.952 332 R CB -0.173 30.136 30.300 0.015 0.000 0.850 332 R HN 0.216 nan 8.270 nan 0.000 0.433 333 M N 0.058 119.673 119.600 0.025 0.000 2.117 333 M HA -0.128 4.347 4.480 -0.007 0.000 0.262 333 M C 2.048 178.381 176.300 0.055 0.000 1.065 333 M CA 1.642 56.955 55.300 0.021 0.000 1.114 333 M CB -0.801 31.789 32.600 -0.017 0.000 1.361 333 M HN 0.092 nan 8.290 nan 0.000 0.408 334 R N -0.529 120.002 120.500 0.051 0.000 2.083 334 R HA -0.164 4.171 4.340 -0.007 0.000 0.237 334 R C 2.393 178.752 176.300 0.098 0.000 1.137 334 R CA 1.229 57.382 56.100 0.089 0.000 0.951 334 R CB -0.321 30.018 30.300 0.064 0.000 0.851 334 R HN 0.425 nan 8.270 nan 0.000 0.434 335 Q N 0.648 120.481 119.800 0.055 0.000 2.050 335 Q HA -0.161 4.174 4.340 -0.007 0.000 0.202 335 Q C 2.172 178.187 176.000 0.024 0.000 0.980 335 Q CA 1.329 57.150 55.803 0.030 0.000 0.840 335 Q CB -0.225 28.525 28.738 0.019 0.000 0.898 335 Q HN 0.204 nan 8.270 nan 0.000 0.424 336 L N 0.420 121.667 121.223 0.039 0.000 2.131 336 L HA -0.147 4.188 4.340 -0.007 0.000 0.210 336 L C 2.121 179.023 176.870 0.054 0.000 1.092 336 L CA 1.487 56.347 54.840 0.033 0.000 0.759 336 L CB -0.706 41.373 42.059 0.034 0.000 0.903 336 L HN 0.176 nan 8.230 nan 0.000 0.435 337 F N -0.915 118.986 119.950 -0.082 0.000 2.113 337 F HA -0.137 4.386 4.527 -0.007 0.000 0.297 337 F C 2.145 177.851 175.800 -0.156 0.000 1.103 337 F CA 1.815 59.742 58.000 -0.121 0.000 1.248 337 F CB -0.664 38.262 39.000 -0.122 0.000 0.999 337 F HN -0.097 nan 8.300 nan 0.000 0.475 338 V N 1.043 120.802 119.914 -0.259 0.000 2.343 338 V HA -0.310 3.805 4.120 -0.007 0.000 0.247 338 V C 2.240 178.178 176.094 -0.260 0.000 1.051 338 V CA 2.085 64.176 62.300 -0.349 0.000 1.036 338 V CB -0.860 30.866 31.823 -0.162 0.000 0.654 338 V HN 0.348 nan 8.190 nan 0.000 0.451 339 N N 0.227 118.835 118.700 -0.153 0.000 2.080 339 N HA -0.127 4.608 4.740 -0.007 0.000 0.189 339 N C 1.939 177.371 175.510 -0.130 0.000 1.036 339 N CA 2.008 54.993 53.050 -0.108 0.000 0.846 339 N CB -0.818 37.633 38.487 -0.059 0.000 1.015 339 N HN 0.433 nan 8.380 nan 0.000 0.423 340 T N 1.900 116.372 114.554 -0.137 0.000 2.803 340 T HA -0.072 4.274 4.350 -0.007 0.000 0.269 340 T C 1.842 176.426 174.700 -0.193 0.000 1.052 340 T CA 0.484 62.508 62.100 -0.126 0.000 1.136 340 T CB -0.141 68.680 68.868 -0.078 0.000 0.864 340 T HN 0.005 nan 8.240 nan 0.000 0.467 341 L N 1.276 122.295 121.223 -0.340 0.000 1.988 341 L HA -0.038 4.298 4.340 -0.007 0.000 0.207 341 L C 2.588 179.322 176.870 -0.227 0.000 1.071 341 L CA 1.733 56.324 54.840 -0.415 0.000 0.744 341 L CB -1.308 40.282 42.059 -0.782 0.000 0.893 341 L HN 0.143 nan 8.230 nan 0.000 0.433 342 Q N -0.181 119.513 119.800 -0.176 0.000 2.077 342 Q HA -0.235 4.101 4.340 -0.007 0.000 0.206 342 Q C 2.148 178.108 176.000 -0.067 0.000 0.989 342 Q CA 1.625 57.377 55.803 -0.084 0.000 0.853 342 Q CB -0.506 28.195 28.738 -0.062 0.000 0.907 342 Q HN 0.564 nan 8.270 nan 0.000 0.418 343 E N 0.350 120.504 120.200 -0.077 0.000 2.031 343 E HA -0.167 4.179 4.350 -0.007 0.000 0.193 343 E C 1.634 178.204 176.600 -0.050 0.000 0.994 343 E CA 0.979 57.346 56.400 -0.054 0.000 0.800 343 E CB -0.018 29.650 29.700 -0.053 0.000 0.752 343 E HN 0.047 nan 8.360 nan 0.000 0.447 344 K N -0.496 119.862 120.400 -0.069 0.000 2.585 344 K HA -0.034 4.281 4.320 -0.007 0.000 0.194 344 K C 0.406 176.978 176.600 -0.047 0.000 1.037 344 K CA 0.753 57.005 56.287 -0.060 0.000 0.964 344 K CB 0.023 32.474 32.500 -0.081 0.000 0.787 344 K HN 0.321 nan 8.250 nan 0.000 0.488 345 G N -0.602 108.173 108.800 -0.041 0.000 2.255 345 G HA2 -0.200 3.755 3.960 -0.007 0.000 0.239 345 G HA3 -0.200 3.755 3.960 -0.007 0.000 0.239 345 G C -0.050 174.844 174.900 -0.010 0.000 1.083 345 G CA -0.177 44.911 45.100 -0.019 0.000 0.826 345 G HN 0.443 nan 8.290 nan 0.000 0.493 346 A N -0.100 122.710 122.820 -0.016 0.000 2.491 346 A HA 0.555 4.871 4.320 -0.007 0.000 0.261 346 A C 1.367 179.002 177.584 0.084 0.000 1.101 346 A CA 0.930 52.986 52.037 0.033 0.000 0.772 346 A CB 0.214 19.227 19.000 0.021 0.000 1.043 346 A HN 0.628 nan 8.150 nan 0.000 0.501 347 N N 1.604 120.365 118.700 0.100 0.000 2.061 347 N HA -0.145 4.591 4.740 -0.007 0.000 0.193 347 N C 0.865 176.426 175.510 0.084 0.000 1.030 347 N CA 1.748 54.848 53.050 0.083 0.000 0.856 347 N CB -0.054 38.483 38.487 0.084 0.000 1.023 347 N HN 0.820 nan 8.380 nan 0.000 0.424 348 R N -0.340 120.237 120.500 0.128 0.000 2.782 348 R HA 0.357 4.693 4.340 -0.007 0.000 0.258 348 R C -0.915 175.393 176.300 0.013 0.000 1.055 348 R CA -0.841 55.266 56.100 0.012 0.000 1.065 348 R CB 0.319 30.530 30.300 -0.149 0.000 1.172 348 R HN 0.009 nan 8.270 nan 0.000 0.510 349 D N 0.060 120.412 120.400 -0.081 0.000 2.264 349 D HA 0.116 4.751 4.640 -0.007 0.000 0.250 349 D C -0.720 175.452 176.300 -0.212 0.000 1.113 349 D CA -0.342 53.640 54.000 -0.030 0.000 0.871 349 D CB 0.513 41.325 40.800 0.021 0.000 1.167 349 D HN 0.473 nan 8.370 nan 0.000 0.447 350 F N 1.198 121.041 119.950 -0.179 0.000 2.724 350 F HA 0.084 4.606 4.527 -0.008 0.000 0.310 350 F C 2.275 177.671 175.800 -0.672 0.000 1.107 350 F CA -0.177 57.495 58.000 -0.547 0.000 1.218 350 F CB 0.136 38.830 39.000 -0.510 0.000 1.042 350 F HN 0.418 nan 8.300 nan 0.000 0.540 351 S N 0.474 116.076 115.700 -0.162 0.000 2.440 351 S HA -0.289 4.176 4.470 -0.007 0.000 0.240 351 S C 1.999 176.555 174.600 -0.074 0.000 1.014 351 S CA 1.442 59.589 58.200 -0.089 0.000 0.980 351 S CB -1.304 61.901 63.200 0.008 0.000 0.775 351 S HN 0.501 nan 8.310 nan 0.000 0.499 352 F N 1.474 121.468 119.950 0.073 0.000 2.269 352 F HA 0.148 4.671 4.527 -0.008 0.000 0.301 352 F C 1.868 177.736 175.800 0.114 0.000 1.082 352 F CA -0.089 57.963 58.000 0.086 0.000 1.360 352 F CB -0.827 38.218 39.000 0.076 0.000 1.041 352 F HN 0.105 nan 8.300 nan 0.000 0.512 353 I N 1.816 122.177 120.570 -0.348 0.000 2.335 353 I HA -0.260 3.906 4.170 -0.007 0.000 0.251 353 I C 2.368 178.524 176.117 0.064 0.000 1.129 353 I CA 1.246 62.514 61.300 -0.055 0.000 1.402 353 I CB -0.909 37.044 38.000 -0.078 0.000 1.069 353 I HN 0.305 nan 8.210 nan 0.000 0.424 354 I N 0.749 121.339 120.570 0.033 0.000 2.928 354 I HA -0.175 3.990 4.170 -0.007 0.000 0.266 354 I C 1.570 177.740 176.117 0.088 0.000 1.234 354 I CA 0.895 62.229 61.300 0.057 0.000 1.483 354 I CB -0.719 37.301 38.000 0.033 0.000 1.097 354 I HN 0.251 nan 8.210 nan 0.000 0.455 355 K N 0.756 121.232 120.400 0.127 0.000 2.404 355 K HA 0.144 4.460 4.320 -0.007 0.000 0.194 355 K C 0.260 176.956 176.600 0.159 0.000 1.023 355 K CA 0.057 56.427 56.287 0.138 0.000 1.094 355 K CB 0.123 32.714 32.500 0.152 0.000 0.841 355 K HN 0.373 nan 8.250 nan 0.000 0.523 356 Q N 1.086 120.989 119.800 0.172 0.000 2.274 356 Q HA 0.278 4.613 4.340 -0.007 0.000 0.260 356 Q C -0.669 175.413 176.000 0.136 0.000 0.974 356 Q CA -0.868 55.042 55.803 0.179 0.000 0.876 356 Q CB 1.328 30.201 28.738 0.225 0.000 1.297 356 Q HN 0.100 nan 8.270 nan 0.000 0.446 357 N N 0.666 119.450 118.700 0.140 0.000 2.489 357 N HA 0.585 5.321 4.740 -0.007 0.000 0.284 357 N C 0.318 175.863 175.510 0.057 0.000 1.158 357 N CA 0.317 53.436 53.050 0.116 0.000 0.965 357 N CB 1.431 40.011 38.487 0.155 0.000 1.195 357 N HN 0.846 nan 8.380 nan 0.000 0.506 358 G N 0.089 108.909 108.800 0.034 0.000 2.681 358 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.220 358 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.220 358 G C 0.520 175.305 174.900 -0.192 0.000 1.353 358 G CA 0.024 45.058 45.100 -0.110 0.000 0.872 358 G HN 0.502 nan 8.290 nan 0.000 0.557 359 M N -0.392 118.918 119.600 -0.482 0.000 2.447 359 M HA 0.297 4.772 4.480 -0.007 0.000 0.264 359 M C 0.255 176.115 176.300 -0.734 0.000 1.095 359 M CA 0.973 55.888 55.300 -0.642 0.000 1.125 359 M CB 0.109 32.129 32.600 -0.967 0.000 1.389 359 M HN 0.251 nan 8.290 nan 0.000 0.459 360 F N -0.672 119.170 119.950 -0.180 0.000 2.507 360 F HA 0.588 5.113 4.527 -0.004 0.000 0.327 360 F C 0.194 175.907 175.800 -0.146 0.000 1.068 360 F CA -0.922 56.967 58.000 -0.185 0.000 0.965 360 F CB 1.576 40.432 39.000 -0.240 0.000 1.192 360 F HN -0.286 nan 8.300 nan 0.000 0.476 361 S N 0.427 116.155 115.700 0.047 0.000 2.567 361 S HA 0.515 4.981 4.470 -0.007 0.000 0.270 361 S C -1.787 172.777 174.600 -0.061 0.000 1.152 361 S CA -0.775 57.446 58.200 0.035 0.000 0.835 361 S CB 1.033 64.333 63.200 0.167 0.000 1.115 361 S HN 0.290 nan 8.310 nan 0.000 0.459 362 F N 2.641 122.686 119.950 0.158 0.000 2.404 362 F HA 0.272 4.794 4.527 -0.010 0.000 0.358 362 F C 1.837 177.810 175.800 0.287 0.000 1.120 362 F CA -0.480 57.613 58.000 0.154 0.000 1.144 362 F CB 1.393 40.432 39.000 0.065 0.000 1.133 362 F HN 0.711 nan 8.300 nan 0.000 0.495 363 S N 1.701 117.680 115.700 0.466 0.000 2.447 363 S HA 0.090 4.556 4.470 -0.007 0.000 0.233 363 S C 1.733 176.650 174.600 0.528 0.000 1.006 363 S CA 0.615 59.126 58.200 0.519 0.000 0.957 363 S CB -0.465 62.978 63.200 0.404 0.000 0.773 363 S HN 1.285 nan 8.310 nan 0.000 0.507 364 G N 0.194 109.242 108.800 0.413 0.000 2.141 364 G HA2 -0.185 3.771 3.960 -0.007 0.000 0.242 364 G HA3 -0.185 3.771 3.960 -0.007 0.000 0.242 364 G C -0.234 174.821 174.900 0.258 0.000 0.982 364 G CA 0.105 45.396 45.100 0.318 0.000 0.662 364 G HN 0.467 nan 8.290 nan 0.000 0.527 365 L N 2.039 123.424 121.223 0.271 0.000 2.371 365 L HA 0.604 4.940 4.340 -0.007 0.000 0.272 365 L C 1.589 178.552 176.870 0.154 0.000 1.124 365 L CA 0.334 55.299 54.840 0.209 0.000 0.816 365 L CB 1.031 43.212 42.059 0.203 0.000 1.129 365 L HN 0.455 nan 8.230 nan 0.000 0.448 366 T N -0.199 114.425 114.554 0.117 0.000 2.868 366 T HA 0.126 4.471 4.350 -0.007 0.000 0.292 366 T C 1.192 175.940 174.700 0.080 0.000 1.028 366 T CA -0.498 61.654 62.100 0.086 0.000 1.059 366 T CB 0.618 69.526 68.868 0.066 0.000 0.991 366 T HN 0.584 nan 8.240 nan 0.000 0.531 367 K N 0.630 121.069 120.400 0.065 0.000 2.113 367 K HA -0.199 4.117 4.320 -0.007 0.000 0.208 367 K C 1.788 178.419 176.600 0.051 0.000 1.047 367 K CA 2.018 58.340 56.287 0.058 0.000 0.928 367 K CB -0.290 32.237 32.500 0.045 0.000 0.716 367 K HN 0.750 nan 8.250 nan 0.000 0.446 368 E N 0.317 120.546 120.200 0.049 0.000 2.152 368 E HA -0.109 4.237 4.350 -0.007 0.000 0.192 368 E C 2.084 178.717 176.600 0.056 0.000 0.983 368 E CA 0.907 57.335 56.400 0.046 0.000 0.818 368 E CB 0.040 29.766 29.700 0.043 0.000 0.758 368 E HN 0.371 nan 8.360 nan 0.000 0.467 369 Q N -0.128 119.712 119.800 0.066 0.000 2.123 369 Q HA -0.074 4.262 4.340 -0.007 0.000 0.199 369 Q C 2.171 178.212 176.000 0.068 0.000 0.966 369 Q CA 1.096 56.944 55.803 0.074 0.000 0.845 369 Q CB 0.072 28.862 28.738 0.087 0.000 0.907 369 Q HN 0.157 nan 8.270 nan 0.000 0.439 370 V N 1.295 121.248 119.914 0.064 0.000 2.295 370 V HA -0.278 3.838 4.120 -0.007 0.000 0.246 370 V C 2.193 178.298 176.094 0.017 0.000 1.049 370 V CA 1.516 63.845 62.300 0.047 0.000 1.024 370 V CB -0.536 31.321 31.823 0.056 0.000 0.648 370 V HN 0.419 nan 8.190 nan 0.000 0.447 371 L N -0.451 120.785 121.223 0.022 0.000 2.012 371 L HA -0.233 4.103 4.340 -0.007 0.000 0.210 371 L C 2.833 179.712 176.870 0.015 0.000 1.073 371 L CA 1.940 56.784 54.840 0.006 0.000 0.748 371 L CB -0.401 41.669 42.059 0.018 0.000 0.891 371 L HN 0.283 nan 8.230 nan 0.000 0.431 372 R N -0.311 120.220 120.500 0.051 0.000 2.081 372 R HA -0.193 4.142 4.340 -0.007 0.000 0.235 372 R C 2.355 178.752 176.300 0.161 0.000 1.131 372 R CA 1.350 57.507 56.100 0.095 0.000 0.960 372 R CB -0.287 30.084 30.300 0.118 0.000 0.856 372 R HN 0.372 nan 8.270 nan 0.000 0.436 373 L N 0.233 121.538 121.223 0.135 0.000 2.043 373 L HA -0.274 4.062 4.340 -0.007 0.000 0.212 373 L C 2.810 179.762 176.870 0.136 0.000 1.075 373 L CA 1.927 56.866 54.840 0.164 0.000 0.752 373 L CB -0.367 41.719 42.059 0.045 0.000 0.891 373 L HN 0.283 nan 8.230 nan 0.000 0.432 374 R N -0.226 120.246 120.500 -0.046 0.000 2.062 374 R HA -0.165 4.171 4.340 -0.007 0.000 0.226 374 R C 2.087 178.321 176.300 -0.110 0.000 1.125 374 R CA 1.294 57.248 56.100 -0.243 0.000 0.966 374 R CB -0.167 29.801 30.300 -0.553 0.000 0.861 374 R HN 0.088 nan 8.270 nan 0.000 0.433 375 E N 0.579 120.748 120.200 -0.052 0.000 2.077 375 E HA -0.147 4.199 4.350 -0.007 0.000 0.193 375 E C 1.617 178.191 176.600 -0.044 0.000 0.989 375 E CA 1.717 58.099 56.400 -0.029 0.000 0.800 375 E CB 0.120 29.811 29.700 -0.015 0.000 0.746 375 E HN 0.482 nan 8.360 nan 0.000 0.452 376 E N -1.953 118.216 120.200 -0.051 0.000 2.216 376 E HA 0.033 4.379 4.350 -0.007 0.000 0.192 376 E C 0.677 176.994 176.600 -0.473 0.000 0.973 376 E CA 0.291 56.527 56.400 -0.274 0.000 0.851 376 E CB 0.248 29.740 29.700 -0.347 0.000 0.804 376 E HN 0.239 nan 8.360 nan 0.000 0.477 377 F N -1.188 118.769 119.950 0.011 0.000 2.706 377 F HA 0.316 4.838 4.527 -0.008 0.000 0.313 377 F C 1.253 177.092 175.800 0.065 0.000 1.096 377 F CA 0.285 58.305 58.000 0.033 0.000 1.219 377 F CB 1.408 40.427 39.000 0.031 0.000 1.051 377 F HN 0.000 nan 8.300 nan 0.000 0.568 378 G N 1.406 110.329 108.800 0.204 0.000 2.179 378 G HA2 -0.257 3.698 3.960 -0.007 0.000 0.257 378 G HA3 -0.257 3.698 3.960 -0.007 0.000 0.257 378 G C -0.156 174.974 174.900 0.383 0.000 1.010 378 G CA 0.248 45.524 45.100 0.293 0.000 0.736 378 G HN 0.173 nan 8.290 nan 0.000 0.513 379 V N 0.651 120.694 119.914 0.214 0.000 2.383 379 V HA 0.538 4.654 4.120 -0.007 0.000 0.275 379 V C -0.067 176.066 176.094 0.066 0.000 1.036 379 V CA -0.917 61.498 62.300 0.192 0.000 0.889 379 V CB 0.878 32.764 31.823 0.105 0.000 0.985 379 V HN 0.224 nan 8.190 nan 0.000 0.459 380 Y N 3.175 123.503 120.300 0.047 0.000 2.328 380 Y HA 0.751 5.295 4.550 -0.010 0.000 0.337 380 Y C 0.424 176.309 175.900 -0.024 0.000 1.008 380 Y CA -0.334 57.776 58.100 0.017 0.000 1.129 380 Y CB 1.807 40.256 38.460 -0.019 0.000 1.185 380 Y HN 0.772 nan 8.280 nan 0.000 0.476 381 A N 1.936 124.806 122.820 0.083 0.000 2.587 381 A HA 0.726 5.042 4.320 -0.007 0.000 0.293 381 A C -1.397 176.226 177.584 0.065 0.000 1.087 381 A CA -0.802 51.272 52.037 0.061 0.000 0.692 381 A CB 0.738 19.767 19.000 0.048 0.000 1.291 381 A HN 0.423 nan 8.150 nan 0.000 0.407 382 V N 1.443 121.394 119.914 0.061 0.000 2.843 382 V HA 0.298 4.414 4.120 -0.007 0.000 0.305 382 V C 1.868 178.011 176.094 0.082 0.000 1.065 382 V CA 0.837 63.175 62.300 0.063 0.000 1.116 382 V CB 1.201 33.050 31.823 0.044 0.000 0.968 382 V HN 1.422 nan 8.190 nan 0.000 0.487 383 A N 3.220 126.085 122.820 0.075 0.000 2.131 383 A HA -0.119 4.197 4.320 -0.007 0.000 0.220 383 A C 2.128 179.775 177.584 0.106 0.000 1.158 383 A CA 1.788 53.871 52.037 0.076 0.000 0.665 383 A CB -0.508 18.527 19.000 0.058 0.000 0.795 383 A HN 1.082 nan 8.150 nan 0.000 0.460 384 S N -2.069 113.719 115.700 0.148 0.000 2.603 384 S HA 0.367 4.833 4.470 -0.007 0.000 0.220 384 S C 1.424 176.219 174.600 0.326 0.000 0.967 384 S CA 0.955 59.289 58.200 0.223 0.000 0.920 384 S CB -0.387 63.011 63.200 0.329 0.000 0.773 384 S HN 1.862 nan 8.310 nan 0.000 0.529 385 G N 1.483 110.433 108.800 0.251 0.000 2.179 385 G HA2 -0.323 3.633 3.960 -0.007 0.000 0.260 385 G HA3 -0.323 3.633 3.960 -0.007 0.000 0.260 385 G C 0.128 175.196 174.900 0.280 0.000 0.977 385 G CA 0.147 45.410 45.100 0.272 0.000 0.641 385 G HN 0.711 nan 8.290 nan 0.000 0.533 386 R N 0.240 120.862 120.500 0.202 0.000 2.590 386 R HA 0.479 4.815 4.340 -0.007 0.000 0.274 386 R C 0.464 176.763 176.300 -0.003 0.000 1.061 386 R CA 0.529 56.586 56.100 -0.071 0.000 1.081 386 R CB 0.656 30.777 30.300 -0.298 0.000 0.984 386 R HN 0.793 nan 8.270 nan 0.000 0.448 387 V N 1.312 121.226 119.914 -0.001 0.000 2.876 387 V HA 0.435 4.551 4.120 -0.007 0.000 0.312 387 V C -0.955 175.172 176.094 0.055 0.000 1.085 387 V CA -1.254 61.050 62.300 0.006 0.000 0.945 387 V CB 2.015 33.796 31.823 -0.069 0.000 1.017 387 V HN 0.763 nan 8.190 nan 0.000 0.428 388 N N 2.596 121.305 118.700 0.015 0.000 2.485 388 N HA 0.258 4.994 4.740 -0.007 0.000 0.243 388 N C 0.847 176.243 175.510 -0.191 0.000 0.987 388 N CA 0.155 53.161 53.050 -0.073 0.000 0.940 388 N CB 1.741 40.213 38.487 -0.024 0.000 1.122 388 N HN 1.032 nan 8.380 nan 0.000 0.509 389 V N 2.714 122.490 119.914 -0.230 0.000 2.720 389 V HA -0.035 4.081 4.120 -0.007 0.000 0.256 389 V C 1.704 177.682 176.094 -0.193 0.000 1.082 389 V CA 1.914 64.078 62.300 -0.226 0.000 1.101 389 V CB -0.978 30.736 31.823 -0.181 0.000 0.693 389 V HN 0.565 nan 8.190 nan 0.000 0.479 390 A N 0.732 123.431 122.820 -0.203 0.000 2.209 390 A HA 0.285 4.601 4.320 -0.007 0.000 0.212 390 A C 2.103 179.535 177.584 -0.253 0.000 1.158 390 A CA 1.050 52.951 52.037 -0.227 0.000 0.742 390 A CB -0.967 17.882 19.000 -0.253 0.000 0.790 390 A HN 0.778 nan 8.150 nan 0.000 0.472 391 G N -1.292 107.382 108.800 -0.210 0.000 3.042 391 G HA2 0.341 4.296 3.960 -0.007 0.000 0.212 391 G HA3 0.341 4.296 3.960 -0.007 0.000 0.212 391 G C 0.466 175.270 174.900 -0.159 0.000 1.166 391 G CA -0.260 44.728 45.100 -0.186 0.000 0.767 391 G HN 0.440 nan 8.290 nan 0.000 0.546 392 M N 1.562 121.064 119.600 -0.163 0.000 2.318 392 M HA 0.449 4.925 4.480 -0.007 0.000 0.347 392 M C 0.078 176.323 176.300 -0.092 0.000 1.175 392 M CA -0.237 54.985 55.300 -0.130 0.000 1.075 392 M CB 2.103 34.607 32.600 -0.160 0.000 1.614 392 M HN 0.084 nan 8.290 nan 0.000 0.456 393 T N -1.049 113.470 114.554 -0.058 0.000 2.906 393 T HA 0.517 4.863 4.350 -0.007 0.000 0.295 393 T C -2.518 172.172 174.700 -0.016 0.000 1.061 393 T CA -1.886 60.191 62.100 -0.039 0.000 1.000 393 T CB 1.760 70.607 68.868 -0.036 0.000 1.103 393 T HN 0.318 nan 8.240 nan 0.000 0.486 394 P HA -0.053 nan 4.420 nan 0.000 0.219 394 P C 0.915 178.216 177.300 0.002 0.000 1.146 394 P CA 0.953 64.053 63.100 0.000 0.000 0.808 394 P CB 0.106 31.806 31.700 0.000 0.000 0.779 395 D N -0.447 119.953 120.400 -0.000 0.000 2.103 395 D HA -0.094 4.541 4.640 -0.007 0.000 0.199 395 D C 1.385 177.691 176.300 0.010 0.000 0.978 395 D CA 1.259 55.262 54.000 0.005 0.000 0.829 395 D CB -0.373 40.429 40.800 0.004 0.000 0.981 395 D HN 0.312 nan 8.370 nan 0.000 0.464 396 N N 0.280 118.984 118.700 0.006 0.000 2.336 396 N HA -0.061 4.675 4.740 -0.007 0.000 0.189 396 N C 1.547 177.067 175.510 0.017 0.000 1.113 396 N CA 0.128 53.187 53.050 0.014 0.000 0.858 396 N CB -0.264 38.231 38.487 0.013 0.000 0.970 396 N HN -0.034 nan 8.380 nan 0.000 0.471 397 M N 1.196 120.806 119.600 0.016 0.000 2.082 397 M HA -0.027 4.449 4.480 -0.007 0.000 0.258 397 M C 1.920 178.240 176.300 0.034 0.000 1.069 397 M CA 1.627 56.948 55.300 0.035 0.000 1.102 397 M CB -0.805 31.817 32.600 0.037 0.000 1.336 397 M HN 0.317 nan 8.290 nan 0.000 0.404 398 A N -0.024 122.807 122.820 0.018 0.000 1.858 398 A HA -0.074 4.241 4.320 -0.007 0.000 0.216 398 A C -0.247 177.343 177.584 0.010 0.000 1.190 398 A CA 1.716 53.758 52.037 0.008 0.000 0.617 398 A CB -2.283 16.722 19.000 0.007 0.000 0.827 398 A HN 0.477 nan 8.150 nan 0.000 0.443 399 P HA -0.102 nan 4.420 nan 0.000 0.218 399 P C 1.617 178.931 177.300 0.023 0.000 1.149 399 P CA 0.761 63.883 63.100 0.038 0.000 0.817 399 P CB -0.111 31.624 31.700 0.058 0.000 0.785 400 L N -0.165 121.072 121.223 0.023 0.000 2.005 400 L HA -0.125 4.211 4.340 -0.007 0.000 0.207 400 L C 2.144 179.011 176.870 -0.006 0.000 1.072 400 L CA 2.050 56.901 54.840 0.018 0.000 0.744 400 L CB -1.407 40.672 42.059 0.033 0.000 0.895 400 L HN -0.056 nan 8.230 nan 0.000 0.433 401 C N -0.236 119.067 119.300 0.006 0.000 2.422 401 C HA -0.109 4.347 4.460 -0.007 0.000 0.279 401 C C 2.629 177.555 174.990 -0.107 0.000 1.305 401 C CA 0.911 59.895 59.018 -0.056 0.000 1.757 401 C CB -1.021 26.664 27.740 -0.091 0.000 1.962 401 C HN 0.625 nan 8.230 nan 0.000 0.499 402 E N 0.719 120.867 120.200 -0.085 0.000 2.106 402 E HA -0.087 4.258 4.350 -0.007 0.000 0.192 402 E C 2.274 178.750 176.600 -0.207 0.000 0.984 402 E CA 1.133 57.476 56.400 -0.095 0.000 0.806 402 E CB -0.135 29.546 29.700 -0.031 0.000 0.750 402 E HN 0.628 nan 8.360 nan 0.000 0.458 403 A N 0.673 123.308 122.820 -0.308 0.000 1.855 403 A HA -0.176 4.140 4.320 -0.007 0.000 0.215 403 A C 2.148 179.362 177.584 -0.617 0.000 1.191 403 A CA 1.175 52.739 52.037 -0.787 0.000 0.613 403 A CB -0.642 17.984 19.000 -0.623 0.000 0.829 403 A HN 0.221 nan 8.150 nan 0.000 0.442 404 I N -0.307 120.083 120.570 -0.299 0.000 2.163 404 I HA -0.192 3.974 4.170 -0.007 0.000 0.243 404 I C 1.357 177.391 176.117 -0.137 0.000 1.085 404 I CA 0.558 61.759 61.300 -0.166 0.000 1.347 404 I CB -0.443 37.508 38.000 -0.083 0.000 1.044 404 I HN 0.110 nan 8.210 nan 0.000 0.408 408 V N -0.689 119.196 119.914 -0.050 0.000 3.471 408 V HA 0.424 4.540 4.120 -0.007 0.000 0.258 408 V C 1.060 177.184 176.094 0.050 0.000 1.192 408 V CA 0.099 62.415 62.300 0.026 0.000 1.116 408 V CB -0.817 31.018 31.823 0.021 0.000 0.792 408 V HN 0.359 nan 8.190 nan 0.000 0.459 409 L N 0.000 121.252 121.223 0.048 0.000 2.949 409 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 409 L CA 0.000 54.885 54.840 0.076 0.000 0.813 409 L CB 0.000 42.117 42.059 0.097 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502