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 1gnd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDEEYDVIVL GTGLTECILS GIMSVNGKKV LHMDRNPYYG GESSSITPLE DATA SEQUENCE ELYKRFQLLE GPPETMGRGR DWNVDLIPKF LMANGQLVKM LLYTEVTRYL DATA SEQUENCE DFKVVEGSFV YKGGKIYKVP STETEALASN LMGMFEKRRF RKFLVFVANF DATA SEQUENCE DENDPKTFEG VDPQNTSMRD VYRKFDLGQD VIDFTGHALA LYRTDDYLDQ DATA SEQUENCE PCLETINRIK LYSESLARYG KSPYLYPLYG LGELPQGFAR LSAIYGGTYM DATA SEQUENCE LNKPVDDIIM ENGKVVGVKS EGEVARCKQL ICDPSYVPDR VRKAGQVIRI DATA SEQUENCE ICILSHPIKN TNDANSCQII IPQNQVNRKS DIYVCMISYA HNVAAQGKYI DATA SEQUENCE AIASTTVETT DPEKEVEPAL ELLEPIDQKF VAISDLYEPI DDGSESQVFC DATA SEQUENCE SCSYDATTHF ETTCNDIKDI YKRMAGSAFD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.375 176.300 0.125 0.000 1.140 1 M CA 0.000 55.398 55.300 0.163 0.000 0.988 1 M CB 0.000 32.720 32.600 0.200 0.000 1.302 2 D N 1.226 121.697 120.400 0.118 0.000 2.369 2 D HA 0.118 4.758 4.640 0.001 0.000 0.241 2 D C 0.884 177.123 176.300 -0.102 0.000 1.271 2 D CA -0.004 53.935 54.000 -0.102 0.000 0.942 2 D CB 0.799 41.354 40.800 -0.408 0.000 1.129 2 D HN 0.473 nan 8.370 nan 0.000 0.476 3 E N -0.004 120.117 120.200 -0.131 0.000 2.107 3 E HA -0.062 4.289 4.350 0.001 0.000 0.191 3 E C 0.321 176.862 176.600 -0.098 0.000 0.982 3 E CA 0.920 57.273 56.400 -0.079 0.000 0.809 3 E CB 0.039 29.702 29.700 -0.061 0.000 0.756 3 E HN 0.684 nan 8.360 nan 0.000 0.459 4 E N -1.413 118.649 120.200 -0.230 0.000 2.383 4 E HA 0.499 4.849 4.350 0.001 0.000 0.275 4 E C -1.341 175.019 176.600 -0.399 0.000 0.918 4 E CA -0.755 55.538 56.400 -0.178 0.000 0.764 4 E CB 1.347 30.998 29.700 -0.082 0.000 1.252 4 E HN -0.177 nan 8.360 nan 0.000 0.449 5 Y N 0.384 120.684 120.300 0.000 0.000 2.588 5 Y HA 0.252 4.803 4.550 0.002 0.000 0.343 5 Y C 0.399 176.298 175.900 -0.002 0.000 1.065 5 Y CA -0.847 57.254 58.100 0.002 0.000 1.038 5 Y CB 2.018 40.475 38.460 -0.005 0.000 1.297 5 Y HN 0.555 nan 8.280 nan 0.000 0.467 6 D N 0.264 120.769 120.400 0.175 0.000 2.103 6 D HA 0.033 4.674 4.640 0.001 0.000 0.199 6 D C -0.230 176.115 176.300 0.075 0.000 0.978 6 D CA 1.565 55.621 54.000 0.093 0.000 0.829 6 D CB 0.452 41.293 40.800 0.068 0.000 0.981 6 D HN 0.128 nan 8.370 nan 0.000 0.464 7 V N 0.952 120.905 119.914 0.065 0.000 2.925 7 V HA 0.415 4.535 4.120 0.001 0.000 0.311 7 V C -0.269 175.781 176.094 -0.073 0.000 1.104 7 V CA -0.774 61.525 62.300 -0.001 0.000 0.954 7 V CB 2.952 34.757 31.823 -0.030 0.000 1.022 7 V HN -0.099 nan 8.190 nan 0.000 0.427 8 I N 3.042 123.538 120.570 -0.123 0.000 2.465 8 I HA 0.593 4.763 4.170 0.001 0.000 0.291 8 I C -0.946 175.007 176.117 -0.273 0.000 1.014 8 I CA -0.900 60.263 61.300 -0.228 0.000 1.093 8 I CB 2.224 40.106 38.000 -0.198 0.000 1.267 8 I HN 0.280 nan 8.210 nan 0.000 0.431 9 V N 7.009 126.677 119.914 -0.409 0.000 2.495 9 V HA 0.465 4.586 4.120 0.001 0.000 0.298 9 V C -0.216 175.547 176.094 -0.551 0.000 1.031 9 V CA -0.595 61.378 62.300 -0.546 0.000 0.871 9 V CB 1.968 33.221 31.823 -0.951 0.000 0.988 9 V HN 0.453 nan 8.190 nan 0.000 0.432 10 L N 4.531 125.447 121.223 -0.511 0.000 2.294 10 L HA 0.893 5.234 4.340 0.001 0.000 0.283 10 L C 0.494 177.042 176.870 -0.536 0.000 1.015 10 L CA -0.298 54.130 54.840 -0.686 0.000 0.831 10 L CB 1.347 42.714 42.059 -1.153 0.000 1.217 10 L HN 0.955 nan 8.230 nan 0.000 0.420 11 G N 1.241 109.923 108.800 -0.196 0.000 2.770 11 G HA2 -0.083 3.878 3.960 0.001 0.000 0.686 11 G HA3 -0.083 3.878 3.960 0.001 0.000 0.686 11 G C -0.109 174.943 174.900 0.254 0.000 1.180 11 G CA -0.306 44.877 45.100 0.138 0.000 0.767 11 G HN 0.682 nan 8.290 nan 0.000 0.646 12 T N -0.286 114.436 114.554 0.280 0.000 3.275 12 T HA 0.624 4.975 4.350 0.001 0.000 0.265 12 T C 1.192 176.068 174.700 0.293 0.000 0.978 12 T CA 0.806 63.093 62.100 0.312 0.000 0.923 12 T CB 0.645 69.702 68.868 0.316 0.000 1.126 12 T HN 1.746 nan 8.240 nan 0.000 0.538 13 G N 0.729 109.702 108.800 0.287 0.000 2.599 13 G HA2 0.459 4.420 3.960 0.001 0.000 0.264 13 G HA3 0.459 4.420 3.960 0.001 0.000 0.264 13 G C 0.942 176.014 174.900 0.286 0.000 1.200 13 G CA -0.908 44.378 45.100 0.310 0.000 0.896 13 G HN 0.405 nan 8.290 nan 0.000 0.536 14 L N -0.065 121.333 121.223 0.292 0.000 2.013 14 L HA -0.185 4.156 4.340 0.001 0.000 0.212 14 L C 3.192 180.205 176.870 0.239 0.000 1.073 14 L CA 1.913 56.909 54.840 0.259 0.000 0.753 14 L CB -1.067 41.150 42.059 0.262 0.000 0.890 14 L HN 0.571 nan 8.230 nan 0.000 0.432 15 T N -0.752 113.998 114.554 0.327 0.000 2.652 15 T HA -0.205 4.146 4.350 0.001 0.000 0.267 15 T C 1.800 176.539 174.700 0.065 0.000 1.039 15 T CA 1.708 63.917 62.100 0.182 0.000 1.153 15 T CB -0.222 68.734 68.868 0.148 0.000 0.863 15 T HN 0.293 nan 8.240 nan 0.000 0.428 16 E N 0.332 120.582 120.200 0.083 0.000 2.058 16 E HA -0.097 4.254 4.350 0.001 0.000 0.194 16 E C 2.493 179.108 176.600 0.024 0.000 0.997 16 E CA 1.149 57.562 56.400 0.021 0.000 0.801 16 E CB -0.645 29.085 29.700 0.051 0.000 0.746 16 E HN 0.486 nan 8.360 nan 0.000 0.450 17 C N 0.131 119.466 119.300 0.058 0.000 2.429 17 C HA -0.090 4.370 4.460 0.001 0.000 0.277 17 C C 2.541 177.086 174.990 -0.742 0.000 1.262 17 C CA 0.376 59.313 59.018 -0.135 0.000 1.733 17 C CB -0.893 26.793 27.740 -0.090 0.000 2.010 17 C HN 0.384 nan 8.230 nan 0.000 0.483 18 I N 0.375 120.600 120.570 -0.576 0.000 2.202 18 I HA -0.203 3.968 4.170 0.001 0.000 0.242 18 I C 2.466 178.397 176.117 -0.310 0.000 1.091 18 I CA 1.506 62.477 61.300 -0.549 0.000 1.368 18 I CB -0.445 37.475 38.000 -0.133 0.000 1.058 18 I HN 0.308 nan 8.210 nan 0.000 0.410 19 L N -0.207 120.907 121.223 -0.182 0.000 2.083 19 L HA -0.235 4.106 4.340 0.001 0.000 0.209 19 L C 2.768 179.580 176.870 -0.096 0.000 1.083 19 L CA 1.292 56.068 54.840 -0.108 0.000 0.752 19 L CB -0.445 41.567 42.059 -0.078 0.000 0.899 19 L HN 0.245 nan 8.230 nan 0.000 0.433 20 S N -0.167 115.460 115.700 -0.122 0.000 2.353 20 S HA -0.174 4.297 4.470 0.001 0.000 0.222 20 S C 2.026 176.625 174.600 -0.002 0.000 1.035 20 S CA 1.563 59.734 58.200 -0.048 0.000 1.025 20 S CB -0.510 62.743 63.200 0.089 0.000 0.902 20 S HN 0.552 nan 8.310 nan 0.000 0.440 21 G N 1.414 110.175 108.800 -0.066 0.000 2.440 21 G HA2 -0.153 3.808 3.960 0.001 0.000 0.218 21 G HA3 -0.153 3.808 3.960 0.001 0.000 0.218 21 G C 1.415 176.356 174.900 0.068 0.000 1.154 21 G CA 1.014 46.174 45.100 0.100 0.000 0.767 21 G HN 0.583 nan 8.290 nan 0.000 0.552 22 I N 0.558 121.160 120.570 0.052 0.000 2.226 22 I HA -0.191 3.980 4.170 0.001 0.000 0.245 22 I C 2.899 179.078 176.117 0.103 0.000 1.100 22 I CA 0.907 62.277 61.300 0.116 0.000 1.374 22 I CB -0.188 37.846 38.000 0.056 0.000 1.057 22 I HN 0.131 nan 8.210 nan 0.000 0.413 23 M N -0.081 119.550 119.600 0.053 0.000 2.132 23 M HA -0.146 4.334 4.480 0.001 0.000 0.263 23 M C 2.552 178.834 176.300 -0.030 0.000 1.065 23 M CA 1.605 56.924 55.300 0.032 0.000 1.122 23 M CB -1.117 31.484 32.600 0.002 0.000 1.365 23 M HN 0.153 nan 8.290 nan 0.000 0.411 24 S N 0.544 116.192 115.700 -0.086 0.000 2.368 24 S HA -0.080 4.391 4.470 0.001 0.000 0.225 24 S C 2.116 176.384 174.600 -0.553 0.000 1.030 24 S CA 1.127 59.184 58.200 -0.238 0.000 0.999 24 S CB -0.385 62.686 63.200 -0.214 0.000 0.844 24 S HN 0.264 nan 8.310 nan 0.000 0.459 25 V N 2.609 122.221 119.914 -0.504 0.000 2.490 25 V HA -0.164 3.956 4.120 0.001 0.000 0.250 25 V C 1.502 177.478 176.094 -0.197 0.000 1.061 25 V CA 1.468 63.469 62.300 -0.497 0.000 1.064 25 V CB -0.826 30.797 31.823 -0.335 0.000 0.670 25 V HN 0.528 nan 8.190 nan 0.000 0.461 26 N N -0.171 118.500 118.700 -0.048 0.000 2.449 26 N HA 0.156 4.897 4.740 0.001 0.000 0.191 26 N C 1.239 176.771 175.510 0.035 0.000 1.161 26 N CA 0.501 53.593 53.050 0.069 0.000 0.863 26 N CB 0.278 38.860 38.487 0.158 0.000 0.980 26 N HN 0.590 nan 8.380 nan 0.000 0.458 27 G N 0.868 109.656 108.800 -0.020 0.000 2.132 27 G HA2 -0.246 3.715 3.960 0.001 0.000 0.234 27 G HA3 -0.246 3.715 3.960 0.001 0.000 0.234 27 G C -0.115 174.806 174.900 0.035 0.000 0.989 27 G CA -0.050 45.065 45.100 0.026 0.000 0.676 27 G HN 0.133 nan 8.290 nan 0.000 0.522 28 K N 0.004 120.415 120.400 0.018 0.000 2.098 28 K HA 0.630 4.950 4.320 0.001 0.000 0.261 28 K C 0.288 176.927 176.600 0.066 0.000 0.987 28 K CA -0.806 55.504 56.287 0.038 0.000 0.916 28 K CB 1.147 33.662 32.500 0.026 0.000 1.039 28 K HN 0.221 nan 8.250 nan 0.000 0.455 29 K N 1.618 122.074 120.400 0.093 0.000 2.262 29 K HA 0.349 4.670 4.320 0.001 0.000 0.282 29 K C -1.217 175.501 176.600 0.196 0.000 1.066 29 K CA -0.387 55.990 56.287 0.150 0.000 0.901 29 K CB 0.446 33.023 32.500 0.130 0.000 1.089 29 K HN 0.270 nan 8.250 nan 0.000 0.476 30 V N 5.462 125.485 119.914 0.183 0.000 2.680 30 V HA 0.448 4.568 4.120 0.001 0.000 0.309 30 V C -0.726 175.347 176.094 -0.035 0.000 1.052 30 V CA -1.070 61.276 62.300 0.076 0.000 0.908 30 V CB 1.716 33.560 31.823 0.035 0.000 1.001 30 V HN 0.749 nan 8.190 nan 0.000 0.431 31 L N 3.576 124.597 121.223 -0.337 0.000 2.333 31 L HA 0.630 4.970 4.340 0.001 0.000 0.280 31 L C -1.214 175.450 176.870 -0.343 0.000 1.004 31 L CA -0.449 54.061 54.840 -0.550 0.000 0.820 31 L CB 1.595 42.900 42.059 -1.257 0.000 1.247 31 L HN 0.870 nan 8.230 nan 0.000 0.416 32 H N 5.192 124.028 119.070 -0.391 0.000 2.589 32 H HA 0.560 5.117 4.556 0.001 0.000 0.335 32 H C -0.987 174.101 175.328 -0.400 0.000 1.019 32 H CA -0.659 55.092 56.048 -0.496 0.000 1.213 32 H CB 1.517 30.705 29.762 -0.957 0.000 1.472 32 H HN 0.580 nan 8.280 nan 0.000 0.508 33 M N 2.976 122.518 119.600 -0.096 0.000 2.716 33 M HA 0.331 4.812 4.480 0.001 0.000 0.307 33 M C -1.420 174.856 176.300 -0.039 0.000 1.223 33 M CA -0.862 54.386 55.300 -0.086 0.000 0.871 33 M CB 2.378 34.898 32.600 -0.134 0.000 1.739 33 M HN 0.522 nan 8.290 nan 0.000 0.475 34 D N 0.219 120.607 120.400 -0.020 0.000 2.977 34 D HA 0.223 4.863 4.640 0.001 0.000 0.220 34 D C -0.115 176.194 176.300 0.016 0.000 1.267 34 D CA -0.390 53.633 54.000 0.037 0.000 0.884 34 D CB 1.874 42.685 40.800 0.019 0.000 1.667 34 D HN 0.768 nan 8.370 nan 0.000 0.536 35 R N 2.313 122.866 120.500 0.088 0.000 2.235 35 R HA 0.077 4.418 4.340 0.001 0.000 0.213 35 R C 0.083 176.318 176.300 -0.109 0.000 1.059 35 R CA 0.192 56.295 56.100 0.004 0.000 0.997 35 R CB -0.084 30.231 30.300 0.025 0.000 0.884 35 R HN 0.127 nan 8.270 nan 0.000 0.462 36 N N 2.172 120.756 118.700 -0.193 0.000 2.513 36 N HA 0.085 4.825 4.740 0.001 0.000 0.274 36 N C -1.915 173.325 175.510 -0.450 0.000 1.189 36 N CA -2.026 50.761 53.050 -0.438 0.000 0.975 36 N CB 1.023 39.033 38.487 -0.794 0.000 1.157 36 N HN 0.038 nan 8.380 nan 0.000 0.465 37 P HA -0.000 nan 4.420 nan 0.000 0.245 37 P C -0.857 176.314 177.300 -0.216 0.000 1.212 37 P CA 0.831 63.775 63.100 -0.261 0.000 0.774 37 P CB 0.040 31.668 31.700 -0.119 0.000 0.999 38 Y N -3.017 117.233 120.300 -0.083 0.000 2.669 38 Y HA 0.622 5.173 4.550 0.001 0.000 0.335 38 Y C -0.457 175.400 175.900 -0.071 0.000 1.116 38 Y CA -2.677 55.370 58.100 -0.089 0.000 1.081 38 Y CB -0.149 38.313 38.460 0.003 0.000 1.297 38 Y HN -0.343 nan 8.280 nan 0.000 0.484 39 Y N 0.293 120.794 120.300 0.335 0.000 2.316 39 Y HA 0.516 5.066 4.550 0.001 0.000 0.324 39 Y C 1.312 177.397 175.900 0.307 0.000 1.267 39 Y CA 0.657 58.904 58.100 0.246 0.000 1.311 39 Y CB 1.387 39.943 38.460 0.159 0.000 1.267 39 Y HN 1.000 nan 8.280 nan 0.000 0.516 40 G N -0.209 108.854 108.800 0.438 0.000 2.259 40 G HA2 -0.019 3.942 3.960 0.001 0.000 0.217 40 G HA3 -0.019 3.942 3.960 0.001 0.000 0.217 40 G C 0.833 175.911 174.900 0.296 0.000 1.001 40 G CA 0.183 45.469 45.100 0.310 0.000 0.627 40 G HN 1.661 nan 8.290 nan 0.000 0.501 41 G N 0.439 109.450 108.800 0.352 0.000 2.611 41 G HA2 -0.310 3.650 3.960 0.001 0.000 0.301 41 G HA3 -0.310 3.650 3.960 0.001 0.000 0.301 41 G C 0.882 175.946 174.900 0.274 0.000 1.233 41 G CA 1.255 46.541 45.100 0.309 0.000 0.993 41 G HN 0.909 nan 8.290 nan 0.000 0.553 42 E N 0.991 121.339 120.200 0.247 0.000 2.106 42 E HA -0.036 4.314 4.350 0.001 0.000 0.192 42 E C 2.527 179.209 176.600 0.137 0.000 0.984 42 E CA 1.452 57.971 56.400 0.199 0.000 0.806 42 E CB -0.488 29.364 29.700 0.252 0.000 0.750 42 E HN 0.762 nan 8.360 nan 0.000 0.458 43 S N 1.043 116.816 115.700 0.122 0.000 3.324 43 S HA 0.203 4.674 4.470 0.001 0.000 0.229 43 S C 0.392 175.018 174.600 0.044 0.000 1.417 43 S CA -0.556 57.635 58.200 -0.016 0.000 1.211 43 S CB -0.455 62.606 63.200 -0.230 0.000 1.157 43 S HN 0.021 nan 8.310 nan 0.000 0.491 44 S N 0.704 116.435 115.700 0.053 0.000 2.693 44 S HA 0.688 5.158 4.470 0.001 0.000 0.276 44 S C -0.102 174.498 174.600 -0.001 0.000 1.192 44 S CA -0.806 57.414 58.200 0.033 0.000 0.994 44 S CB 1.459 64.627 63.200 -0.053 0.000 1.012 44 S HN 0.377 nan 8.310 nan 0.000 0.550 45 S N 0.681 116.383 115.700 0.004 0.000 2.478 45 S HA 0.499 4.969 4.470 0.001 0.000 0.312 45 S C -0.623 173.971 174.600 -0.009 0.000 1.094 45 S CA -0.900 57.313 58.200 0.022 0.000 1.081 45 S CB -0.049 63.186 63.200 0.059 0.000 1.007 45 S HN 0.558 nan 8.310 nan 0.000 0.475 46 I N 5.829 126.398 120.570 -0.001 0.000 2.294 46 I HA 0.175 4.346 4.170 0.001 0.000 0.295 46 I C 1.516 177.657 176.117 0.041 0.000 1.098 46 I CA -0.004 61.286 61.300 -0.017 0.000 1.277 46 I CB -0.220 37.759 38.000 -0.033 0.000 1.434 46 I HN 0.656 nan 8.210 nan 0.000 0.498 47 T N 6.497 121.074 114.554 0.039 0.000 2.867 47 T HA 0.025 4.375 4.350 0.001 0.000 0.268 47 T C -1.842 172.915 174.700 0.095 0.000 1.057 47 T CA 0.879 63.023 62.100 0.074 0.000 1.136 47 T CB -0.629 68.274 68.868 0.057 0.000 0.874 47 T HN 0.402 nan 8.240 nan 0.000 0.466 48 P HA 0.419 nan 4.420 nan 0.000 0.309 48 P C 0.320 177.630 177.300 0.016 0.000 1.452 48 P CA -0.673 62.462 63.100 0.058 0.000 1.053 48 P CB 1.701 33.418 31.700 0.029 0.000 1.167 49 L N 2.941 124.149 121.223 -0.025 0.000 2.079 49 L HA -0.213 4.128 4.340 0.001 0.000 0.210 49 L C 1.703 178.510 176.870 -0.106 0.000 1.081 49 L CA 2.215 56.938 54.840 -0.195 0.000 0.752 49 L CB -0.834 40.884 42.059 -0.569 0.000 0.896 49 L HN 0.307 nan 8.230 nan 0.000 0.433 50 E N -0.268 119.877 120.200 -0.093 0.000 2.097 50 E HA -0.224 4.127 4.350 0.001 0.000 0.196 50 E C 2.173 178.773 176.600 0.001 0.000 1.000 50 E CA 1.483 57.838 56.400 -0.074 0.000 0.804 50 E CB -0.228 29.435 29.700 -0.062 0.000 0.740 50 E HN 0.469 nan 8.360 nan 0.000 0.454 51 E N -0.011 120.183 120.200 -0.009 0.000 2.110 51 E HA -0.179 4.172 4.350 0.001 0.000 0.193 51 E C 2.130 178.718 176.600 -0.020 0.000 0.988 51 E CA 0.566 56.959 56.400 -0.012 0.000 0.804 51 E CB -0.241 29.444 29.700 -0.025 0.000 0.745 51 E HN 0.190 nan 8.360 nan 0.000 0.458 52 L N 0.014 121.212 121.223 -0.041 0.000 2.046 52 L HA -0.193 4.148 4.340 0.001 0.000 0.208 52 L C 2.168 178.955 176.870 -0.137 0.000 1.077 52 L CA 1.564 56.322 54.840 -0.135 0.000 0.747 52 L CB -0.578 41.301 42.059 -0.300 0.000 0.896 52 L HN 0.054 nan 8.230 nan 0.000 0.432 53 Y N 0.093 120.281 120.300 -0.187 0.000 2.224 53 Y HA -0.234 4.317 4.550 0.001 0.000 0.289 53 Y C 2.527 178.444 175.900 0.029 0.000 1.146 53 Y CA 1.642 59.724 58.100 -0.030 0.000 1.182 53 Y CB -0.329 38.137 38.460 0.009 0.000 0.983 53 Y HN 0.191 nan 8.280 nan 0.000 0.524 54 K N -0.223 120.256 120.400 0.132 0.000 2.001 54 K HA -0.133 4.187 4.320 0.001 0.000 0.208 54 K C 2.127 178.722 176.600 -0.009 0.000 1.048 54 K CA 1.180 57.503 56.287 0.059 0.000 0.932 54 K CB -0.182 32.332 32.500 0.024 0.000 0.715 54 K HN 0.225 nan 8.250 nan 0.000 0.437 55 R N -0.028 120.426 120.500 -0.077 0.000 2.159 55 R HA -0.121 4.220 4.340 0.001 0.000 0.237 55 R C 1.346 177.397 176.300 -0.414 0.000 1.131 55 R CA 1.110 57.065 56.100 -0.242 0.000 0.982 55 R CB -0.223 29.889 30.300 -0.313 0.000 0.868 55 R HN 0.178 nan 8.270 nan 0.000 0.453 56 F N 1.115 121.013 119.950 -0.087 0.000 2.660 56 F HA 0.137 4.664 4.527 0.001 0.000 0.297 56 F C 0.390 176.204 175.800 0.023 0.000 1.132 56 F CA -0.169 57.815 58.000 -0.026 0.000 1.372 56 F CB -0.069 38.932 39.000 0.001 0.000 1.003 56 F HN -0.039 nan 8.300 nan 0.000 0.524 57 Q N -0.242 119.607 119.800 0.082 0.000 2.461 57 Q HA -0.240 4.101 4.340 0.001 0.000 0.273 57 Q C -0.469 175.601 176.000 0.117 0.000 1.163 57 Q CA 0.223 56.074 55.803 0.080 0.000 0.929 57 Q CB -1.673 27.098 28.738 0.055 0.000 1.334 57 Q HN 0.265 nan 8.270 nan 0.000 0.499 58 L N 0.872 122.195 121.223 0.166 0.000 2.287 58 L HA 0.175 4.516 4.340 0.001 0.000 0.280 58 L C 0.754 177.740 176.870 0.194 0.000 1.055 58 L CA -0.034 54.920 54.840 0.189 0.000 0.863 58 L CB 0.930 43.134 42.059 0.242 0.000 1.245 58 L HN 0.161 nan 8.230 nan 0.000 0.432 59 L N 2.290 123.587 121.223 0.124 0.000 2.187 59 L HA -0.127 4.214 4.340 0.001 0.000 0.213 59 L C 1.222 178.144 176.870 0.086 0.000 1.100 59 L CA 1.024 55.918 54.840 0.090 0.000 0.765 59 L CB -0.805 41.289 42.059 0.058 0.000 0.904 59 L HN 0.656 nan 8.230 nan 0.000 0.437 60 E N -0.503 119.765 120.200 0.112 0.000 2.299 60 E HA 0.348 4.699 4.350 0.001 0.000 0.272 60 E C 0.653 177.295 176.600 0.071 0.000 1.043 60 E CA 0.065 56.515 56.400 0.083 0.000 0.895 60 E CB 0.474 30.237 29.700 0.105 0.000 1.011 60 E HN 0.179 nan 8.360 nan 0.000 0.432 61 G N 3.785 112.546 108.800 -0.065 0.000 2.570 61 G HA2 0.233 4.193 3.960 0.001 0.000 0.276 61 G HA3 0.233 4.193 3.960 0.001 0.000 0.276 61 G C -2.283 172.248 174.900 -0.615 0.000 1.346 61 G CA -1.285 43.655 45.100 -0.268 0.000 1.034 61 G HN 0.445 nan 8.290 nan 0.000 0.512 62 P HA 0.220 nan 4.420 nan 0.000 0.268 62 P C -2.116 174.980 177.300 -0.340 0.000 1.204 62 P CA -0.571 61.988 63.100 -0.902 0.000 0.768 62 P CB 0.499 31.800 31.700 -0.665 0.000 0.842 63 P HA 0.026 nan 4.420 nan 0.000 0.274 63 P C 1.138 178.418 177.300 -0.033 0.000 1.256 63 P CA -0.308 62.757 63.100 -0.058 0.000 0.795 63 P CB 0.472 32.177 31.700 0.008 0.000 1.038 64 E N 0.061 120.256 120.200 -0.009 0.000 2.118 64 E HA -0.212 4.139 4.350 0.001 0.000 0.195 64 E C 1.204 177.826 176.600 0.036 0.000 0.992 64 E CA 2.332 58.738 56.400 0.009 0.000 0.804 64 E CB -1.710 27.996 29.700 0.010 0.000 0.741 64 E HN 0.578 nan 8.360 nan 0.000 0.458 65 T N -1.062 113.521 114.554 0.048 0.000 3.051 65 T HA -0.016 4.334 4.350 0.001 0.000 0.269 65 T C 1.770 176.545 174.700 0.124 0.000 1.127 65 T CA 0.743 62.888 62.100 0.074 0.000 1.107 65 T CB -0.167 68.745 68.868 0.072 0.000 0.898 65 T HN 0.013 nan 8.240 nan 0.000 0.517 66 M N 1.112 120.798 119.600 0.144 0.000 2.619 66 M HA 0.252 4.733 4.480 0.001 0.000 0.251 66 M C 1.718 178.248 176.300 0.383 0.000 1.106 66 M CA 0.801 56.270 55.300 0.283 0.000 1.086 66 M CB -1.495 31.201 32.600 0.160 0.000 1.465 66 M HN 0.661 nan 8.290 nan 0.000 0.506 67 G N 1.385 110.315 108.800 0.216 0.000 2.584 67 G HA2 -0.276 3.685 3.960 0.001 0.000 0.229 67 G HA3 -0.276 3.685 3.960 0.001 0.000 0.229 67 G C -0.267 174.760 174.900 0.211 0.000 1.320 67 G CA -0.449 44.764 45.100 0.187 0.000 0.891 67 G HN 0.475 nan 8.290 nan 0.000 0.573 68 R N 1.443 122.057 120.500 0.190 0.000 2.288 68 R HA 0.446 4.786 4.340 0.001 0.000 0.330 68 R C 1.903 178.387 176.300 0.307 0.000 1.069 68 R CA 0.942 57.147 56.100 0.174 0.000 0.941 68 R CB -0.018 30.342 30.300 0.100 0.000 0.998 68 R HN 1.068 nan 8.270 nan 0.000 0.452 69 G N 3.567 112.501 108.800 0.223 0.000 2.475 69 G HA2 -0.285 3.675 3.960 0.001 0.000 0.220 69 G HA3 -0.285 3.675 3.960 0.001 0.000 0.220 69 G C 1.257 176.316 174.900 0.264 0.000 1.125 69 G CA 0.387 45.611 45.100 0.208 0.000 0.755 69 G HN 0.621 nan 8.290 nan 0.000 0.565 70 R N 0.012 120.623 120.500 0.185 0.000 2.189 70 R HA -0.033 4.307 4.340 0.001 0.000 0.223 70 R C 1.041 177.444 176.300 0.172 0.000 1.092 70 R CA 1.007 57.194 56.100 0.144 0.000 0.989 70 R CB 0.031 30.381 30.300 0.085 0.000 0.876 70 R HN 0.230 nan 8.270 nan 0.000 0.457 71 D N -1.233 119.289 120.400 0.204 0.000 2.336 71 D HA -0.033 4.608 4.640 0.001 0.000 0.229 71 D C -0.554 175.797 176.300 0.084 0.000 1.061 71 D CA 0.506 54.569 54.000 0.105 0.000 0.875 71 D CB -0.012 40.788 40.800 -0.001 0.000 0.904 71 D HN 0.075 nan 8.370 nan 0.000 0.525 72 W N 0.533 121.878 121.300 0.076 0.000 2.520 72 W HA 0.410 5.070 4.660 0.001 0.000 0.323 72 W C -0.050 176.520 176.519 0.085 0.000 1.062 72 W CA -0.785 56.612 57.345 0.086 0.000 1.215 72 W CB 0.826 30.334 29.460 0.080 0.000 1.340 72 W HN -0.333 nan 8.180 nan 0.000 0.516 73 N N 1.524 120.422 118.700 0.330 0.000 2.707 73 N HA 0.245 4.985 4.740 0.001 0.000 0.249 73 N C -1.622 174.022 175.510 0.223 0.000 1.299 73 N CA -0.297 52.891 53.050 0.230 0.000 0.769 73 N CB 1.262 39.870 38.487 0.202 0.000 1.236 73 N HN 0.056 nan 8.380 nan 0.000 0.524 74 V N 1.389 121.426 119.914 0.205 0.000 2.387 74 V HA 0.145 4.266 4.120 0.001 0.000 0.260 74 V C 0.100 176.261 176.094 0.112 0.000 1.054 74 V CA -0.428 61.974 62.300 0.170 0.000 0.967 74 V CB 0.103 32.004 31.823 0.131 0.000 1.036 74 V HN 0.446 nan 8.190 nan 0.000 0.481 75 D N 4.159 124.634 120.400 0.125 0.000 2.389 75 D HA 0.204 4.845 4.640 0.001 0.000 0.247 75 D C 0.998 177.328 176.300 0.050 0.000 1.128 75 D CA -0.115 53.938 54.000 0.088 0.000 0.884 75 D CB 2.020 42.893 40.800 0.122 0.000 1.194 75 D HN 0.330 nan 8.370 nan 0.000 0.441 76 L N 1.533 122.772 121.223 0.027 0.000 2.341 76 L HA 0.133 4.474 4.340 0.001 0.000 0.214 76 L C 0.926 177.793 176.870 -0.005 0.000 1.115 76 L CA 0.724 55.581 54.840 0.027 0.000 0.820 76 L CB 0.151 42.230 42.059 0.033 0.000 0.944 76 L HN 0.282 nan 8.230 nan 0.000 0.452 77 I N 1.561 122.103 120.570 -0.047 0.000 2.782 77 I HA 0.210 4.380 4.170 0.001 0.000 0.279 77 I C -2.356 173.668 176.117 -0.155 0.000 1.247 77 I CA -1.431 59.799 61.300 -0.117 0.000 1.062 77 I CB 1.434 39.333 38.000 -0.168 0.000 1.421 77 I HN -0.139 nan 8.210 nan 0.000 0.558 78 P HA 0.319 nan 4.420 nan 0.000 0.280 78 P C -1.038 176.048 177.300 -0.357 0.000 1.244 78 P CA -0.251 62.753 63.100 -0.161 0.000 0.784 78 P CB 1.325 32.914 31.700 -0.185 0.000 0.913 79 K N 2.015 122.229 120.400 -0.310 0.000 2.527 79 K HA 0.511 4.832 4.320 0.001 0.000 0.260 79 K C -0.896 175.673 176.600 -0.051 0.000 0.937 79 K CA -0.614 55.380 56.287 -0.489 0.000 0.826 79 K CB 1.508 33.449 32.500 -0.931 0.000 1.359 79 K HN 0.215 nan 8.250 nan 0.000 0.434 80 F N 1.078 121.079 119.950 0.085 0.000 2.440 80 F HA 0.473 5.000 4.527 0.001 0.000 0.328 80 F C -0.031 176.048 175.800 0.464 0.000 1.070 80 F CA -1.183 56.968 58.000 0.252 0.000 1.011 80 F CB 0.650 39.615 39.000 -0.057 0.000 1.226 80 F HN 0.153 nan 8.300 nan 0.000 0.491 81 L N 2.569 124.183 121.223 0.652 0.000 2.317 81 L HA 0.466 4.806 4.340 0.001 0.000 0.281 81 L C -0.141 176.924 176.870 0.325 0.000 1.024 81 L CA -0.696 54.407 54.840 0.438 0.000 0.810 81 L CB 1.175 43.327 42.059 0.154 0.000 1.240 81 L HN 0.519 nan 8.230 nan 0.000 0.427 82 M N 2.998 122.746 119.600 0.247 0.000 2.194 82 M HA 0.377 4.857 4.480 0.001 0.000 0.347 82 M C 1.195 177.459 176.300 -0.060 0.000 1.439 82 M CA 0.250 55.572 55.300 0.037 0.000 1.131 82 M CB 0.730 33.339 32.600 0.015 0.000 1.733 82 M HN 0.770 nan 8.290 nan 0.000 0.467 83 A N 4.694 127.433 122.820 -0.136 0.000 1.929 83 A HA -0.230 4.090 4.320 0.001 0.000 0.221 83 A C 1.442 178.949 177.584 -0.128 0.000 1.211 83 A CA 2.327 54.269 52.037 -0.157 0.000 0.657 83 A CB -0.712 18.188 19.000 -0.166 0.000 0.827 83 A HN 0.892 nan 8.150 nan 0.000 0.462 84 N N -0.256 118.379 118.700 -0.109 0.000 2.251 84 N HA 0.235 4.976 4.740 0.001 0.000 0.217 84 N C 0.616 176.096 175.510 -0.050 0.000 1.124 84 N CA 0.639 53.643 53.050 -0.077 0.000 0.843 84 N CB 0.099 38.542 38.487 -0.073 0.000 1.024 84 N HN 0.473 nan 8.380 nan 0.000 0.501 85 G N -0.209 108.567 108.800 -0.040 0.000 2.684 85 G HA2 -0.008 3.952 3.960 0.001 0.000 0.255 85 G HA3 -0.008 3.952 3.960 0.001 0.000 0.255 85 G C 0.708 175.616 174.900 0.014 0.000 1.219 85 G CA -0.241 44.859 45.100 0.001 0.000 0.901 85 G HN 0.154 nan 8.290 nan 0.000 0.548 86 Q N -0.779 119.045 119.800 0.040 0.000 2.172 86 Q HA -0.016 4.324 4.340 0.001 0.000 0.200 86 Q C 2.597 178.634 176.000 0.062 0.000 0.964 86 Q CA 0.463 56.300 55.803 0.056 0.000 0.855 86 Q CB -0.109 28.673 28.738 0.072 0.000 0.918 86 Q HN 0.555 nan 8.270 nan 0.000 0.444 87 L N -0.085 121.166 121.223 0.046 0.000 2.042 87 L HA -0.200 4.140 4.340 0.001 0.000 0.210 87 L C 2.125 178.995 176.870 0.000 0.000 1.076 87 L CA 1.024 55.870 54.840 0.010 0.000 0.749 87 L CB -0.172 41.865 42.059 -0.037 0.000 0.893 87 L HN 0.025 nan 8.230 nan 0.000 0.432 88 V N -0.240 119.662 119.914 -0.020 0.000 2.469 88 V HA -0.319 3.802 4.120 0.001 0.000 0.251 88 V C 2.417 178.525 176.094 0.024 0.000 1.064 88 V CA 1.981 64.258 62.300 -0.038 0.000 1.066 88 V CB -0.611 31.146 31.823 -0.110 0.000 0.667 88 V HN 0.468 nan 8.190 nan 0.000 0.461 89 K N -0.796 119.634 120.400 0.050 0.000 2.155 89 K HA -0.031 4.289 4.320 0.001 0.000 0.203 89 K C 2.134 178.844 176.600 0.182 0.000 1.052 89 K CA 1.201 57.544 56.287 0.094 0.000 0.948 89 K CB -0.193 32.352 32.500 0.076 0.000 0.728 89 K HN 0.387 nan 8.250 nan 0.000 0.448 90 M N 0.280 119.984 119.600 0.173 0.000 2.132 90 M HA -0.143 4.338 4.480 0.001 0.000 0.263 90 M C 1.657 178.088 176.300 0.217 0.000 1.065 90 M CA 1.221 56.629 55.300 0.181 0.000 1.122 90 M CB -0.129 32.473 32.600 0.004 0.000 1.365 90 M HN 0.045 nan 8.290 nan 0.000 0.411 91 L N 0.011 121.329 121.223 0.159 0.000 2.083 91 L HA -0.142 4.199 4.340 0.001 0.000 0.209 91 L C 2.137 179.081 176.870 0.123 0.000 1.083 91 L CA 1.675 56.603 54.840 0.146 0.000 0.752 91 L CB -0.948 41.179 42.059 0.114 0.000 0.899 91 L HN 0.302 nan 8.230 nan 0.000 0.433 92 L N -2.660 118.642 121.223 0.133 0.000 2.109 92 L HA -0.232 4.108 4.340 0.001 0.000 0.207 92 L C 2.499 179.460 176.870 0.153 0.000 1.086 92 L CA 0.880 55.786 54.840 0.110 0.000 0.760 92 L CB -0.611 41.504 42.059 0.093 0.000 0.910 92 L HN 0.230 nan 8.230 nan 0.000 0.437 93 Y N 1.330 121.690 120.300 0.100 0.000 2.128 93 Y HA -0.322 4.229 4.550 0.001 0.000 0.284 93 Y C 2.910 178.882 175.900 0.120 0.000 1.154 93 Y CA 2.135 60.311 58.100 0.126 0.000 1.149 93 Y CB -0.591 38.007 38.460 0.230 0.000 0.976 93 Y HN 0.305 nan 8.280 nan 0.000 0.505 94 T N -3.125 111.456 114.554 0.044 0.000 2.942 94 T HA -0.044 4.307 4.350 0.001 0.000 0.265 94 T C 0.927 175.627 174.700 0.001 0.000 1.062 94 T CA 1.101 63.196 62.100 -0.008 0.000 1.139 94 T CB -0.213 68.784 68.868 0.215 0.000 0.883 94 T HN 0.545 nan 8.240 nan 0.000 0.468 95 E N -0.496 119.702 120.200 -0.004 0.000 3.687 95 E HA -0.161 4.190 4.350 0.001 0.000 0.319 95 E C 1.155 177.680 176.600 -0.125 0.000 0.821 95 E CA 0.548 56.915 56.400 -0.056 0.000 1.195 95 E CB -2.267 27.395 29.700 -0.064 0.000 1.605 95 E HN 0.649 nan 8.360 nan 0.000 0.419 96 V N -1.956 117.884 119.914 -0.125 0.000 2.913 96 V HA -0.176 3.944 4.120 0.001 0.000 0.260 96 V C 2.393 178.375 176.094 -0.185 0.000 1.098 96 V CA 2.008 64.190 62.300 -0.197 0.000 1.121 96 V CB -1.028 30.447 31.823 -0.580 0.000 0.714 96 V HN 0.377 nan 8.190 nan 0.000 0.487 97 T N -0.838 113.641 114.554 -0.126 0.000 2.996 97 T HA -0.204 4.147 4.350 0.001 0.000 0.271 97 T C 1.799 176.408 174.700 -0.152 0.000 1.126 97 T CA 1.492 63.556 62.100 -0.061 0.000 1.103 97 T CB -0.584 68.304 68.868 0.033 0.000 0.870 97 T HN 0.511 nan 8.240 nan 0.000 0.528 98 R N 0.323 120.629 120.500 -0.323 0.000 2.235 98 R HA 0.051 4.391 4.340 0.001 0.000 0.213 98 R C 0.711 176.706 176.300 -0.509 0.000 1.059 98 R CA 0.918 56.742 56.100 -0.460 0.000 0.997 98 R CB -0.633 29.259 30.300 -0.679 0.000 0.884 98 R HN 0.596 nan 8.270 nan 0.000 0.462 99 Y N -1.387 118.838 120.300 -0.125 0.000 2.445 99 Y HA 0.352 4.902 4.550 0.001 0.000 0.247 99 Y C -0.044 175.755 175.900 -0.168 0.000 1.129 99 Y CA -0.718 57.297 58.100 -0.142 0.000 1.251 99 Y CB 0.644 38.999 38.460 -0.173 0.000 1.176 99 Y HN -0.154 nan 8.280 nan 0.000 0.522 100 L N 0.805 121.966 121.223 -0.102 0.000 2.334 100 L HA 0.414 4.754 4.340 0.001 0.000 0.272 100 L C -0.974 175.741 176.870 -0.259 0.000 1.020 100 L CA -0.444 54.242 54.840 -0.257 0.000 0.812 100 L CB 1.575 43.331 42.059 -0.506 0.000 1.264 100 L HN -0.005 nan 8.230 nan 0.000 0.439 101 D N 1.641 121.864 120.400 -0.295 0.000 2.425 101 D HA 0.463 5.103 4.640 0.001 0.000 0.240 101 D C -0.754 175.402 176.300 -0.240 0.000 1.080 101 D CA 0.023 53.917 54.000 -0.177 0.000 0.836 101 D CB 1.114 41.862 40.800 -0.086 0.000 1.125 101 D HN 0.033 nan 8.370 nan 0.000 0.525 102 F N 1.600 121.540 119.950 -0.016 0.000 2.399 102 F HA 0.437 4.964 4.527 0.001 0.000 0.334 102 F C 0.744 176.550 175.800 0.010 0.000 1.097 102 F CA -0.615 57.392 58.000 0.011 0.000 1.076 102 F CB 1.458 40.467 39.000 0.015 0.000 1.162 102 F HN -0.053 nan 8.300 nan 0.000 0.495 103 K N 2.438 123.018 120.400 0.300 0.000 2.443 103 K HA 0.580 4.900 4.320 0.001 0.000 0.252 103 K C -1.367 175.387 176.600 0.257 0.000 0.933 103 K CA -0.679 55.684 56.287 0.128 0.000 0.792 103 K CB 1.734 34.121 32.500 -0.189 0.000 1.185 103 K HN 0.431 nan 8.250 nan 0.000 0.425 104 V N 3.535 123.508 119.914 0.098 0.000 2.763 104 V HA 0.011 4.132 4.120 0.001 0.000 0.306 104 V C 0.249 176.390 176.094 0.078 0.000 1.059 104 V CA -0.476 61.862 62.300 0.063 0.000 1.138 104 V CB 1.166 32.983 31.823 -0.010 0.000 0.940 104 V HN 0.479 nan 8.190 nan 0.000 0.489 105 V N 4.316 124.225 119.914 -0.008 0.000 2.555 105 V HA 0.063 4.183 4.120 0.001 0.000 0.286 105 V C 1.329 177.410 176.094 -0.022 0.000 1.044 105 V CA 0.171 62.409 62.300 -0.104 0.000 1.026 105 V CB 0.829 32.397 31.823 -0.425 0.000 0.981 105 V HN 1.033 nan 8.190 nan 0.000 0.480 106 E N 2.906 123.116 120.200 0.017 0.000 2.077 106 E HA -0.010 4.340 4.350 0.001 0.000 0.193 106 E C 0.920 177.568 176.600 0.079 0.000 0.989 106 E CA 1.129 57.553 56.400 0.039 0.000 0.800 106 E CB 0.195 29.925 29.700 0.050 0.000 0.746 106 E HN 0.900 nan 8.360 nan 0.000 0.452 107 G N -1.153 107.729 108.800 0.138 0.000 2.672 107 G HA2 0.457 4.417 3.960 0.001 0.000 0.292 107 G HA3 0.457 4.417 3.960 0.001 0.000 0.292 107 G C -1.610 173.335 174.900 0.075 0.000 1.375 107 G CA -0.454 44.698 45.100 0.087 0.000 0.890 107 G HN 0.000 nan 8.290 nan 0.000 0.476 108 S N -0.418 115.129 115.700 -0.255 0.000 2.647 108 S HA 0.811 5.281 4.470 0.001 0.000 0.300 108 S C -1.396 172.981 174.600 -0.371 0.000 1.129 108 S CA -0.633 57.569 58.200 0.002 0.000 1.029 108 S CB 0.289 63.619 63.200 0.218 0.000 1.007 108 S HN 0.365 nan 8.310 nan 0.000 0.484 109 F N 2.382 122.438 119.950 0.177 0.000 2.631 109 F HA 0.839 5.366 4.527 0.001 0.000 0.328 109 F C 0.100 175.980 175.800 0.133 0.000 1.067 109 F CA -0.882 57.192 58.000 0.124 0.000 0.969 109 F CB 1.755 40.804 39.000 0.082 0.000 1.332 109 F HN 0.375 nan 8.300 nan 0.000 0.490 110 V N 0.853 120.951 119.914 0.307 0.000 3.012 110 V HA 0.479 4.600 4.120 0.001 0.000 0.307 110 V C -2.049 174.199 176.094 0.258 0.000 1.166 110 V CA -0.796 61.649 62.300 0.241 0.000 0.974 110 V CB 2.199 34.125 31.823 0.171 0.000 1.040 110 V HN 0.645 nan 8.190 nan 0.000 0.428 111 Y N 5.826 126.185 120.300 0.097 0.000 2.323 111 Y HA 0.739 5.289 4.550 0.001 0.000 0.331 111 Y C -0.206 175.757 175.900 0.104 0.000 1.092 111 Y CA -0.193 57.946 58.100 0.064 0.000 1.150 111 Y CB 1.006 39.476 38.460 0.017 0.000 1.200 111 Y HN 0.617 nan 8.280 nan 0.000 0.472 112 K N 4.239 124.565 120.400 -0.123 0.000 2.619 112 K HA 0.348 4.668 4.320 0.001 0.000 0.251 112 K C -0.047 176.449 176.600 -0.173 0.000 0.987 112 K CA 0.176 56.443 56.287 -0.033 0.000 0.844 112 K CB 0.965 33.527 32.500 0.103 0.000 1.237 112 K HN 1.020 nan 8.250 nan 0.000 0.447 113 G N 2.269 110.938 108.800 -0.219 0.000 2.179 113 G HA2 -0.271 3.689 3.960 0.001 0.000 0.257 113 G HA3 -0.271 3.689 3.960 0.001 0.000 0.257 113 G C 0.753 175.483 174.900 -0.282 0.000 1.010 113 G CA 0.978 45.974 45.100 -0.172 0.000 0.736 113 G HN 1.564 nan 8.290 nan 0.000 0.513 114 G N -1.781 106.615 108.800 -0.673 0.000 2.176 114 G HA2 -0.132 3.828 3.960 0.001 0.000 0.232 114 G HA3 -0.132 3.828 3.960 0.001 0.000 0.232 114 G C 0.102 174.738 174.900 -0.441 0.000 0.986 114 G CA 1.125 45.938 45.100 -0.479 0.000 0.643 114 G HN 1.234 nan 8.290 nan 0.000 0.522 115 K N -0.004 120.056 120.400 -0.567 0.000 2.482 115 K HA 0.745 5.065 4.320 0.001 0.000 0.257 115 K C 0.119 176.374 176.600 -0.575 0.000 0.969 115 K CA -1.157 54.844 56.287 -0.476 0.000 0.842 115 K CB 1.776 33.994 32.500 -0.471 0.000 1.359 115 K HN 0.409 nan 8.250 nan 0.000 0.441 116 I N -0.616 119.656 120.570 -0.497 0.000 2.498 116 I HA 0.536 4.706 4.170 0.001 0.000 0.301 116 I C -1.215 174.592 176.117 -0.516 0.000 0.984 116 I CA -0.702 60.410 61.300 -0.313 0.000 1.204 116 I CB 0.882 38.820 38.000 -0.103 0.000 1.362 116 I HN 0.444 nan 8.210 nan 0.000 0.471 117 Y N 2.083 122.449 120.300 0.111 0.000 2.581 117 Y HA 0.440 4.990 4.550 0.001 0.000 0.345 117 Y C -0.129 175.841 175.900 0.118 0.000 1.036 117 Y CA -1.062 57.085 58.100 0.079 0.000 1.042 117 Y CB 1.599 39.994 38.460 -0.108 0.000 1.289 117 Y HN 0.556 nan 8.280 nan 0.000 0.471 118 K N 1.122 121.628 120.400 0.177 0.000 2.355 118 K HA 0.389 4.709 4.320 0.001 0.000 0.270 118 K C -1.062 175.459 176.600 -0.132 0.000 1.003 118 K CA -0.245 55.955 56.287 -0.145 0.000 0.957 118 K CB 0.566 32.977 32.500 -0.148 0.000 0.939 118 K HN 0.534 nan 8.250 nan 0.000 0.482 119 V N 7.247 127.071 119.914 -0.150 0.000 2.389 119 V HA 0.183 4.304 4.120 0.001 0.000 0.264 119 V C -1.906 174.164 176.094 -0.039 0.000 1.049 119 V CA -1.462 60.780 62.300 -0.096 0.000 0.932 119 V CB 0.675 32.497 31.823 -0.001 0.000 1.011 119 V HN 0.826 nan 8.190 nan 0.000 0.475 120 P HA 0.213 nan 4.420 nan 0.000 0.287 120 P C 0.230 177.645 177.300 0.192 0.000 1.294 120 P CA -0.210 62.952 63.100 0.104 0.000 0.776 120 P CB 1.451 33.236 31.700 0.141 0.000 0.889 121 S N 0.961 116.739 115.700 0.131 0.000 2.666 121 S HA 0.145 4.616 4.470 0.001 0.000 0.239 121 S C 0.692 175.339 174.600 0.077 0.000 1.031 121 S CA -0.111 58.149 58.200 0.100 0.000 1.015 121 S CB -0.311 62.949 63.200 0.101 0.000 0.981 121 S HN 0.543 nan 8.310 nan 0.000 0.547 122 T N -0.852 113.751 114.554 0.082 0.000 2.930 122 T HA 0.546 4.896 4.350 0.001 0.000 0.290 122 T C 0.461 175.193 174.700 0.054 0.000 1.052 122 T CA -0.703 61.425 62.100 0.047 0.000 1.017 122 T CB 1.769 70.661 68.868 0.040 0.000 1.137 122 T HN 0.002 nan 8.240 nan 0.000 0.511 123 E N 0.437 120.654 120.200 0.029 0.000 2.110 123 E HA -0.110 4.241 4.350 0.001 0.000 0.193 123 E C 1.942 178.576 176.600 0.057 0.000 0.988 123 E CA 1.684 58.108 56.400 0.040 0.000 0.804 123 E CB -0.320 29.395 29.700 0.025 0.000 0.745 123 E HN 0.748 nan 8.360 nan 0.000 0.458 124 T N 0.927 115.506 114.554 0.042 0.000 2.788 124 T HA -0.147 4.204 4.350 0.001 0.000 0.268 124 T C 1.605 176.332 174.700 0.045 0.000 1.044 124 T CA 1.239 63.361 62.100 0.036 0.000 1.139 124 T CB -0.156 68.725 68.868 0.021 0.000 0.867 124 T HN 0.210 nan 8.240 nan 0.000 0.454 125 E N 0.898 121.132 120.200 0.057 0.000 2.152 125 E HA 0.080 4.431 4.350 0.001 0.000 0.192 125 E C 2.553 179.207 176.600 0.089 0.000 0.983 125 E CA 0.677 57.113 56.400 0.061 0.000 0.818 125 E CB -0.180 29.558 29.700 0.063 0.000 0.758 125 E HN 0.468 nan 8.360 nan 0.000 0.467 126 A N 1.327 124.237 122.820 0.149 0.000 1.877 126 A HA -0.170 4.151 4.320 0.001 0.000 0.216 126 A C 2.140 179.813 177.584 0.148 0.000 1.186 126 A CA 1.109 53.293 52.037 0.244 0.000 0.620 126 A CB -0.705 18.502 19.000 0.345 0.000 0.822 126 A HN 0.160 nan 8.150 nan 0.000 0.443 127 L N -1.152 120.133 121.223 0.104 0.000 2.353 127 L HA -0.121 4.219 4.340 0.001 0.000 0.220 127 L C 2.598 179.486 176.870 0.031 0.000 1.133 127 L CA 0.783 55.661 54.840 0.063 0.000 0.798 127 L CB -0.323 41.766 42.059 0.050 0.000 0.922 127 L HN 0.471 nan 8.230 nan 0.000 0.445 128 A N -1.434 121.404 122.820 0.030 0.000 2.252 128 A HA 0.061 4.381 4.320 0.001 0.000 0.213 128 A C 1.301 178.884 177.584 -0.002 0.000 1.188 128 A CA -0.023 52.021 52.037 0.011 0.000 0.863 128 A CB 0.063 19.072 19.000 0.014 0.000 0.893 128 A HN 0.221 nan 8.150 nan 0.000 0.495 129 S N 0.401 116.094 115.700 -0.012 0.000 2.552 129 S HA 0.031 4.501 4.470 0.001 0.000 0.289 129 S C 0.696 175.237 174.600 -0.099 0.000 1.304 129 S CA -0.088 58.073 58.200 -0.064 0.000 1.063 129 S CB -0.107 63.024 63.200 -0.116 0.000 0.848 129 S HN 0.559 nan 8.310 nan 0.000 0.499 130 N N 3.512 122.146 118.700 -0.109 0.000 2.336 130 N HA 0.143 4.883 4.740 0.001 0.000 0.189 130 N C 1.206 176.470 175.510 -0.410 0.000 1.113 130 N CA -0.011 52.961 53.050 -0.131 0.000 0.858 130 N CB 0.035 38.551 38.487 0.050 0.000 0.970 130 N HN 0.561 nan 8.380 nan 0.000 0.471 131 L N 0.239 121.120 121.223 -0.570 0.000 2.156 131 L HA 0.064 4.405 4.340 0.001 0.000 0.208 131 L C 0.592 177.198 176.870 -0.441 0.000 1.095 131 L CA 0.952 55.307 54.840 -0.807 0.000 0.770 131 L CB 0.140 41.709 42.059 -0.817 0.000 0.914 131 L HN 0.151 nan 8.230 nan 0.000 0.439 132 M N -2.071 117.365 119.600 -0.274 0.000 2.716 132 M HA 0.420 4.901 4.480 0.001 0.000 0.307 132 M C 0.217 176.455 176.300 -0.103 0.000 1.223 132 M CA -0.494 54.717 55.300 -0.148 0.000 0.871 132 M CB 1.731 34.274 32.600 -0.095 0.000 1.739 132 M HN -0.123 nan 8.290 nan 0.000 0.475 133 G N 0.155 108.920 108.800 -0.059 0.000 2.562 133 G HA2 0.337 4.298 3.960 0.001 0.000 0.275 133 G HA3 0.337 4.298 3.960 0.001 0.000 0.275 133 G C 0.584 175.441 174.900 -0.072 0.000 1.196 133 G CA -0.629 44.439 45.100 -0.053 0.000 0.908 133 G HN 0.938 nan 8.290 nan 0.000 0.524 134 M N 0.147 119.647 119.600 -0.167 0.000 2.147 134 M HA -0.209 4.272 4.480 0.001 0.000 0.253 134 M C 2.013 178.119 176.300 -0.324 0.000 1.075 134 M CA 2.111 57.217 55.300 -0.322 0.000 1.085 134 M CB -0.264 31.988 32.600 -0.580 0.000 1.305 134 M HN 0.551 nan 8.290 nan 0.000 0.409 135 F N -0.377 119.591 119.950 0.029 0.000 2.187 135 F HA -0.054 4.473 4.527 0.001 0.000 0.295 135 F C 2.438 178.274 175.800 0.061 0.000 1.091 135 F CA 1.476 59.501 58.000 0.042 0.000 1.308 135 F CB -0.877 38.142 39.000 0.031 0.000 1.030 135 F HN 0.254 nan 8.300 nan 0.000 0.487 136 E N 0.774 121.097 120.200 0.204 0.000 2.110 136 E HA -0.205 4.145 4.350 0.001 0.000 0.193 136 E C 2.104 178.809 176.600 0.174 0.000 0.988 136 E CA 1.170 57.665 56.400 0.158 0.000 0.804 136 E CB 0.011 29.764 29.700 0.090 0.000 0.745 136 E HN 0.292 nan 8.360 nan 0.000 0.458 137 K N 0.088 120.563 120.400 0.125 0.000 2.034 137 K HA -0.198 4.123 4.320 0.001 0.000 0.214 137 K C 2.217 178.949 176.600 0.220 0.000 1.051 137 K CA 1.485 57.866 56.287 0.156 0.000 0.931 137 K CB -0.106 32.436 32.500 0.071 0.000 0.715 137 K HN 0.073 nan 8.250 nan 0.000 0.446 138 R N 0.730 121.332 120.500 0.170 0.000 2.091 138 R HA -0.110 4.230 4.340 0.001 0.000 0.238 138 R C 2.199 178.629 176.300 0.217 0.000 1.136 138 R CA 1.297 57.501 56.100 0.174 0.000 0.959 138 R CB -0.560 29.838 30.300 0.163 0.000 0.856 138 R HN 0.330 nan 8.270 nan 0.000 0.437 139 R N -0.515 120.134 120.500 0.248 0.000 2.092 139 R HA -0.067 4.273 4.340 0.001 0.000 0.231 139 R C 2.194 178.692 176.300 0.331 0.000 1.119 139 R CA 0.986 57.260 56.100 0.291 0.000 0.970 139 R CB -0.430 30.029 30.300 0.264 0.000 0.864 139 R HN 0.129 nan 8.270 nan 0.000 0.440 140 F N 2.127 122.174 119.950 0.161 0.000 2.186 140 F HA -0.118 4.409 4.527 0.001 0.000 0.299 140 F C 2.571 178.488 175.800 0.195 0.000 1.090 140 F CA 1.228 59.319 58.000 0.152 0.000 1.307 140 F CB -0.118 38.955 39.000 0.122 0.000 1.019 140 F HN -0.197 nan 8.300 nan 0.000 0.489 141 R N 0.963 121.560 120.500 0.162 0.000 2.096 141 R HA -0.131 4.210 4.340 0.001 0.000 0.235 141 R C 2.023 178.353 176.300 0.049 0.000 1.127 141 R CA 1.217 57.360 56.100 0.071 0.000 0.968 141 R CB -0.338 30.034 30.300 0.120 0.000 0.861 141 R HN 0.191 nan 8.270 nan 0.000 0.440 142 K N -0.108 120.380 120.400 0.147 0.000 2.057 142 K HA -0.138 4.183 4.320 0.001 0.000 0.206 142 K C 1.969 178.661 176.600 0.154 0.000 1.050 142 K CA 0.944 57.370 56.287 0.231 0.000 0.935 142 K CB -0.811 31.931 32.500 0.405 0.000 0.715 142 K HN 0.151 nan 8.250 nan 0.000 0.439 143 F N 2.312 122.102 119.950 -0.267 0.000 2.069 143 F HA -0.197 4.330 4.527 0.001 0.000 0.298 143 F C 2.025 177.581 175.800 -0.405 0.000 1.113 143 F CA 1.399 58.936 58.000 -0.772 0.000 1.214 143 F CB -0.428 38.103 39.000 -0.780 0.000 0.978 143 F HN -0.124 nan 8.300 nan 0.000 0.474 144 L N -0.412 120.553 121.223 -0.430 0.000 2.042 144 L HA -0.235 4.106 4.340 0.001 0.000 0.210 144 L C 2.293 179.013 176.870 -0.250 0.000 1.076 144 L CA 1.267 55.865 54.840 -0.402 0.000 0.749 144 L CB -1.000 40.880 42.059 -0.300 0.000 0.893 144 L HN 0.077 nan 8.230 nan 0.000 0.432 145 V N -0.794 119.053 119.914 -0.112 0.000 2.490 145 V HA -0.289 3.831 4.120 0.001 0.000 0.250 145 V C 2.250 178.354 176.094 0.016 0.000 1.061 145 V CA 1.635 63.922 62.300 -0.022 0.000 1.064 145 V CB -0.871 30.983 31.823 0.051 0.000 0.670 145 V HN 0.334 nan 8.190 nan 0.000 0.461 146 F N 1.443 121.319 119.950 -0.123 0.000 2.102 146 F HA -0.141 4.387 4.527 0.001 0.000 0.298 146 F C 2.216 177.954 175.800 -0.104 0.000 1.105 146 F CA 1.693 59.662 58.000 -0.052 0.000 1.239 146 F CB -0.601 38.397 39.000 -0.004 0.000 0.991 146 F HN -0.026 nan 8.300 nan 0.000 0.474 147 V N 0.800 120.364 119.914 -0.582 0.000 2.343 147 V HA -0.275 3.845 4.120 0.001 0.000 0.247 147 V C 2.796 178.693 176.094 -0.328 0.000 1.051 147 V CA 1.798 63.726 62.300 -0.619 0.000 1.036 147 V CB -1.659 29.787 31.823 -0.628 0.000 0.654 147 V HN 0.504 nan 8.190 nan 0.000 0.451 148 A N -0.093 122.595 122.820 -0.221 0.000 2.015 148 A HA -0.164 4.157 4.320 0.001 0.000 0.219 148 A C 2.021 179.565 177.584 -0.067 0.000 1.163 148 A CA 1.708 53.676 52.037 -0.116 0.000 0.646 148 A CB -0.429 18.521 19.000 -0.083 0.000 0.806 148 A HN 0.604 nan 8.150 nan 0.000 0.448 149 N N -1.569 117.094 118.700 -0.061 0.000 2.356 149 N HA 0.064 4.804 4.740 0.001 0.000 0.178 149 N C 0.083 175.586 175.510 -0.012 0.000 1.075 149 N CA -0.176 52.864 53.050 -0.016 0.000 0.889 149 N CB -0.023 38.478 38.487 0.025 0.000 0.999 149 N HN 0.453 nan 8.380 nan 0.000 0.464 150 F N 2.735 122.545 119.950 -0.233 0.000 2.635 150 F HA -0.078 4.450 4.527 0.001 0.000 0.379 150 F C 0.316 176.064 175.800 -0.087 0.000 1.094 150 F CA 0.415 58.284 58.000 -0.219 0.000 1.300 150 F CB 0.438 39.164 39.000 -0.457 0.000 1.035 150 F HN -0.109 nan 8.300 nan 0.000 0.581 151 D N 5.486 125.607 120.400 -0.465 0.000 2.375 151 D HA 0.059 4.699 4.640 0.001 0.000 0.241 151 D C 0.431 176.562 176.300 -0.282 0.000 1.361 151 D CA -0.280 53.603 54.000 -0.195 0.000 0.995 151 D CB 0.802 41.545 40.800 -0.095 0.000 1.312 151 D HN 0.755 nan 8.370 nan 0.000 0.576 152 E N 1.777 121.889 120.200 -0.146 0.000 2.455 152 E HA -0.186 4.164 4.350 0.001 0.000 0.202 152 E C 0.392 177.077 176.600 0.142 0.000 1.045 152 E CA 0.674 57.083 56.400 0.015 0.000 0.872 152 E CB 0.041 29.858 29.700 0.195 0.000 0.792 152 E HN 0.124 nan 8.360 nan 0.000 0.542 153 N N 0.588 119.323 118.700 0.059 0.000 2.299 153 N HA 0.000 4.741 4.740 0.001 0.000 0.187 153 N C -0.846 174.647 175.510 -0.029 0.000 1.099 153 N CA 0.393 53.461 53.050 0.031 0.000 0.867 153 N CB 0.617 39.109 38.487 0.007 0.000 0.974 153 N HN 0.108 nan 8.380 nan 0.000 0.477 154 D N -0.683 119.671 120.400 -0.077 0.000 2.420 154 D HA 0.305 4.946 4.640 0.001 0.000 0.255 154 D C -2.134 173.849 176.300 -0.527 0.000 1.185 154 D CA -2.226 51.649 54.000 -0.209 0.000 0.904 154 D CB 1.583 42.295 40.800 -0.148 0.000 1.102 154 D HN -0.125 nan 8.370 nan 0.000 0.534 155 P HA -0.156 nan 4.420 nan 0.000 0.220 155 P C 1.081 177.782 177.300 -0.997 0.000 1.144 155 P CA 0.980 63.171 63.100 -1.515 0.000 0.800 155 P CB 0.325 31.589 31.700 -0.727 0.000 0.772 156 K N -0.333 119.769 120.400 -0.498 0.000 2.217 156 K HA -0.078 4.243 4.320 0.001 0.000 0.202 156 K C 1.640 178.159 176.600 -0.134 0.000 1.051 156 K CA 1.600 57.738 56.287 -0.248 0.000 0.952 156 K CB -0.289 32.120 32.500 -0.151 0.000 0.736 156 K HN 0.192 nan 8.250 nan 0.000 0.453 157 T N -0.818 113.650 114.554 -0.144 0.000 3.055 157 T HA 0.016 4.367 4.350 0.001 0.000 0.265 157 T C 0.803 175.677 174.700 0.290 0.000 1.111 157 T CA -0.029 62.092 62.100 0.036 0.000 1.118 157 T CB -0.263 68.572 68.868 -0.056 0.000 0.909 157 T HN -0.138 nan 8.240 nan 0.000 0.501 158 F N 2.338 122.279 119.950 -0.015 0.000 2.426 158 F HA 0.443 4.971 4.527 0.001 0.000 0.309 158 F C 1.230 177.181 175.800 0.252 0.000 1.246 158 F CA -1.761 56.352 58.000 0.187 0.000 1.229 158 F CB 0.023 39.088 39.000 0.108 0.000 1.255 158 F HN 0.170 nan 8.300 nan 0.000 0.558 159 E N -0.096 120.381 120.200 0.462 0.000 4.052 159 E HA 0.322 4.673 4.350 0.001 0.000 0.219 159 E C 0.649 177.311 176.600 0.103 0.000 1.166 159 E CA 0.140 56.648 56.400 0.182 0.000 1.338 159 E CB 0.471 30.173 29.700 0.004 0.000 1.212 159 E HN 0.900 nan 8.360 nan 0.000 0.432 160 G N 0.721 109.615 108.800 0.157 0.000 2.179 160 G HA2 -0.316 3.645 3.960 0.001 0.000 0.260 160 G HA3 -0.316 3.645 3.960 0.001 0.000 0.260 160 G C 0.570 175.556 174.900 0.144 0.000 0.977 160 G CA 0.433 45.600 45.100 0.111 0.000 0.641 160 G HN 0.405 nan 8.290 nan 0.000 0.533 161 V N -1.684 118.360 119.914 0.217 0.000 2.686 161 V HA 0.741 4.861 4.120 0.001 0.000 0.295 161 V C 0.021 176.246 176.094 0.218 0.000 1.057 161 V CA -0.704 61.713 62.300 0.195 0.000 1.012 161 V CB 2.081 34.041 31.823 0.228 0.000 1.006 161 V HN 0.177 nan 8.190 nan 0.000 0.477 162 D N 4.039 124.521 120.400 0.137 0.000 2.412 162 D HA 0.472 5.112 4.640 0.001 0.000 0.224 162 D C -1.801 174.521 176.300 0.036 0.000 1.093 162 D CA -2.332 51.737 54.000 0.114 0.000 0.850 162 D CB 1.986 42.844 40.800 0.097 0.000 1.046 162 D HN 0.322 nan 8.370 nan 0.000 0.507 163 P HA -0.152 nan 4.420 nan 0.000 0.217 163 P C 0.671 177.960 177.300 -0.018 0.000 1.148 163 P CA 1.317 64.379 63.100 -0.064 0.000 0.828 163 P CB 0.234 31.851 31.700 -0.137 0.000 0.783 164 Q N -2.030 117.774 119.800 0.007 0.000 2.360 164 Q HA 0.129 4.470 4.340 0.001 0.000 0.202 164 Q C 1.159 177.172 176.000 0.023 0.000 0.915 164 Q CA 0.435 56.250 55.803 0.019 0.000 0.943 164 Q CB 0.047 28.804 28.738 0.032 0.000 1.064 164 Q HN 0.437 nan 8.270 nan 0.000 0.511 165 N N -0.210 118.505 118.700 0.026 0.000 2.372 165 N HA 0.029 4.769 4.740 0.001 0.000 0.242 165 N C -0.210 175.312 175.510 0.021 0.000 1.124 165 N CA 0.221 53.286 53.050 0.025 0.000 0.824 165 N CB 0.950 39.456 38.487 0.032 0.000 1.468 165 N HN -0.049 nan 8.380 nan 0.000 0.470 166 T N 2.618 117.189 114.554 0.028 0.000 2.817 166 T HA 0.099 4.450 4.350 0.001 0.000 0.295 166 T C 0.833 175.540 174.700 0.012 0.000 0.958 166 T CA 0.001 62.118 62.100 0.028 0.000 1.157 166 T CB 0.703 69.601 68.868 0.051 0.000 0.898 166 T HN 0.191 nan 8.240 nan 0.000 0.536 167 S N 3.593 119.292 115.700 -0.003 0.000 2.589 167 S HA 0.141 4.612 4.470 0.001 0.000 0.265 167 S C 1.430 176.003 174.600 -0.046 0.000 1.342 167 S CA -0.754 57.428 58.200 -0.029 0.000 1.005 167 S CB 0.410 63.585 63.200 -0.042 0.000 0.909 167 S HN 0.585 nan 8.310 nan 0.000 0.555 168 M N 0.837 120.380 119.600 -0.094 0.000 2.319 168 M HA 0.109 4.590 4.480 0.001 0.000 0.265 168 M C 2.170 178.333 176.300 -0.228 0.000 1.068 168 M CA 1.271 56.464 55.300 -0.178 0.000 1.118 168 M CB -0.806 31.687 32.600 -0.177 0.000 1.395 168 M HN 0.875 nan 8.290 nan 0.000 0.435 169 R N -0.143 120.286 120.500 -0.118 0.000 2.091 169 R HA -0.177 4.163 4.340 0.001 0.000 0.238 169 R C 1.331 177.657 176.300 0.043 0.000 1.136 169 R CA 2.044 58.144 56.100 0.000 0.000 0.959 169 R CB -0.367 29.920 30.300 -0.022 0.000 0.856 169 R HN 0.336 nan 8.270 nan 0.000 0.437 170 D N -0.286 120.123 120.400 0.014 0.000 2.144 170 D HA -0.117 4.524 4.640 0.001 0.000 0.199 170 D C 1.885 178.229 176.300 0.073 0.000 0.984 170 D CA 0.998 55.020 54.000 0.036 0.000 0.834 170 D CB -0.049 40.764 40.800 0.022 0.000 0.955 170 D HN 0.094 nan 8.370 nan 0.000 0.465 171 V N 0.511 120.466 119.914 0.070 0.000 2.427 171 V HA -0.238 3.883 4.120 0.001 0.000 0.248 171 V C 2.020 178.299 176.094 0.309 0.000 1.051 171 V CA 1.200 63.610 62.300 0.183 0.000 1.048 171 V CB -0.593 31.331 31.823 0.169 0.000 0.666 171 V HN 0.148 nan 8.190 nan 0.000 0.456 172 Y N 0.796 121.192 120.300 0.161 0.000 2.242 172 Y HA -0.108 4.443 4.550 0.001 0.000 0.291 172 Y C 2.662 178.616 175.900 0.091 0.000 1.137 172 Y CA 0.988 59.125 58.100 0.062 0.000 1.181 172 Y CB -0.564 37.878 38.460 -0.031 0.000 0.989 172 Y HN 0.178 nan 8.280 nan 0.000 0.527 173 R N 0.100 120.735 120.500 0.226 0.000 2.075 173 R HA -0.157 4.183 4.340 0.001 0.000 0.232 173 R C 2.288 178.639 176.300 0.084 0.000 1.126 173 R CA 1.321 57.493 56.100 0.120 0.000 0.963 173 R CB -0.324 30.017 30.300 0.068 0.000 0.858 173 R HN 0.241 nan 8.270 nan 0.000 0.435 174 K N 0.280 120.722 120.400 0.069 0.000 2.218 174 K HA -0.155 4.166 4.320 0.001 0.000 0.205 174 K C 0.940 177.385 176.600 -0.259 0.000 1.046 174 K CA 1.422 57.642 56.287 -0.113 0.000 0.933 174 K CB 0.048 32.440 32.500 -0.180 0.000 0.728 174 K HN 0.095 nan 8.250 nan 0.000 0.454 175 F N 0.246 120.233 119.950 0.062 0.000 2.678 175 F HA 0.140 4.668 4.527 0.001 0.000 0.305 175 F C -0.028 175.808 175.800 0.059 0.000 1.090 175 F CA -0.120 57.928 58.000 0.081 0.000 1.272 175 F CB 0.297 39.393 39.000 0.160 0.000 1.060 175 F HN 0.061 nan 8.300 nan 0.000 0.576 176 D N 1.549 122.049 120.400 0.167 0.000 2.705 176 D HA -0.193 4.448 4.640 0.001 0.000 0.240 176 D C -0.702 175.648 176.300 0.084 0.000 1.137 176 D CA 0.336 54.393 54.000 0.094 0.000 0.677 176 D CB -0.926 39.910 40.800 0.059 0.000 1.049 176 D HN 0.153 nan 8.370 nan 0.000 0.427 177 L N 0.464 121.724 121.223 0.062 0.000 2.276 177 L HA 0.598 4.939 4.340 0.001 0.000 0.286 177 L C 1.769 178.565 176.870 -0.122 0.000 1.061 177 L CA -0.352 54.460 54.840 -0.047 0.000 0.807 177 L CB 1.498 43.462 42.059 -0.160 0.000 1.177 177 L HN 0.202 nan 8.230 nan 0.000 0.429 178 G N 0.949 109.681 108.800 -0.115 0.000 2.651 178 G HA2 0.074 4.035 3.960 0.001 0.000 0.260 178 G HA3 0.074 4.035 3.960 0.001 0.000 0.260 178 G C 0.497 175.287 174.900 -0.182 0.000 1.216 178 G CA -0.258 44.772 45.100 -0.117 0.000 0.913 178 G HN 0.671 nan 8.290 nan 0.000 0.535 179 Q N -0.422 119.298 119.800 -0.134 0.000 2.077 179 Q HA -0.147 4.193 4.340 0.001 0.000 0.206 179 Q C 1.966 177.875 176.000 -0.152 0.000 0.989 179 Q CA 2.746 58.466 55.803 -0.139 0.000 0.853 179 Q CB -0.512 28.177 28.738 -0.082 0.000 0.907 179 Q HN 0.734 nan 8.270 nan 0.000 0.418 180 D N -1.319 119.015 120.400 -0.109 0.000 2.178 180 D HA -0.124 4.517 4.640 0.001 0.000 0.201 180 D C 1.689 177.928 176.300 -0.102 0.000 0.980 180 D CA 1.301 55.263 54.000 -0.063 0.000 0.842 180 D CB 0.127 40.913 40.800 -0.022 0.000 0.948 180 D HN 0.131 nan 8.370 nan 0.000 0.472 181 V N 0.475 120.225 119.914 -0.274 0.000 2.591 181 V HA -0.128 3.993 4.120 0.001 0.000 0.249 181 V C 2.153 177.688 176.094 -0.932 0.000 1.053 181 V CA 0.916 62.797 62.300 -0.697 0.000 1.068 181 V CB -0.246 31.257 31.823 -0.532 0.000 0.689 181 V HN 0.263 nan 8.190 nan 0.000 0.462 182 I N 0.061 120.250 120.570 -0.635 0.000 2.226 182 I HA -0.220 3.950 4.170 0.001 0.000 0.245 182 I C 2.294 178.248 176.117 -0.271 0.000 1.100 182 I CA 1.473 62.394 61.300 -0.631 0.000 1.374 182 I CB -0.448 37.194 38.000 -0.596 0.000 1.057 182 I HN 0.307 nan 8.210 nan 0.000 0.413 183 D N 1.179 121.463 120.400 -0.193 0.000 2.103 183 D HA -0.233 4.408 4.640 0.001 0.000 0.190 183 D C 1.985 178.302 176.300 0.028 0.000 0.997 183 D CA 1.768 55.717 54.000 -0.085 0.000 0.833 183 D CB -0.471 40.290 40.800 -0.064 0.000 0.961 183 D HN 0.464 nan 8.370 nan 0.000 0.447 184 F N 0.459 120.396 119.950 -0.022 0.000 2.325 184 F HA 0.034 4.561 4.527 0.001 0.000 0.299 184 F C 2.061 177.900 175.800 0.065 0.000 1.090 184 F CA 0.955 58.967 58.000 0.021 0.000 1.392 184 F CB -1.006 37.974 39.000 -0.033 0.000 1.053 184 F HN -0.225 nan 8.300 nan 0.000 0.521 185 T N 0.526 114.877 114.554 -0.338 0.000 2.809 185 T HA 0.045 4.395 4.350 0.001 0.000 0.260 185 T C 2.255 177.043 174.700 0.146 0.000 1.039 185 T CA 1.375 63.437 62.100 -0.064 0.000 1.141 185 T CB -0.968 67.840 68.868 -0.099 0.000 0.869 185 T HN 0.489 nan 8.240 nan 0.000 0.437 186 G N 0.556 109.491 108.800 0.226 0.000 2.402 186 G HA2 -0.172 3.788 3.960 0.001 0.000 0.216 186 G HA3 -0.172 3.788 3.960 0.001 0.000 0.216 186 G C 1.356 176.345 174.900 0.150 0.000 1.162 186 G CA 0.412 45.633 45.100 0.203 0.000 0.777 186 G HN 0.561 nan 8.290 nan 0.000 0.539 187 H N -0.198 118.951 119.070 0.131 0.000 2.465 187 H HA 0.247 4.803 4.556 0.001 0.000 0.289 187 H C 2.589 178.015 175.328 0.163 0.000 1.022 187 H CA 0.729 56.870 56.048 0.154 0.000 1.340 187 H CB 0.454 30.305 29.762 0.148 0.000 1.437 187 H HN 0.444 nan 8.280 nan 0.000 0.539 188 A N 0.104 123.092 122.820 0.279 0.000 2.288 188 A HA 0.201 4.522 4.320 0.001 0.000 0.216 188 A C 1.939 179.586 177.584 0.105 0.000 1.199 188 A CA -0.014 52.165 52.037 0.237 0.000 0.891 188 A CB 0.203 19.360 19.000 0.261 0.000 0.923 188 A HN 0.139 nan 8.150 nan 0.000 0.500 189 L N -1.773 119.467 121.223 0.029 0.000 2.453 189 L HA 0.261 4.601 4.340 0.001 0.000 0.190 189 L C 2.671 179.499 176.870 -0.069 0.000 1.093 189 L CA 0.998 55.729 54.840 -0.182 0.000 0.834 189 L CB -0.174 41.820 42.059 -0.108 0.000 1.090 189 L HN 0.237 nan 8.230 nan 0.000 0.489 190 A N -0.907 121.882 122.820 -0.050 0.000 2.067 190 A HA 0.017 4.337 4.320 0.001 0.000 0.217 190 A C 1.067 178.458 177.584 -0.323 0.000 1.156 190 A CA 0.397 52.325 52.037 -0.180 0.000 0.683 190 A CB -0.032 18.867 19.000 -0.168 0.000 0.808 190 A HN 0.343 nan 8.150 nan 0.000 0.455 191 L N -2.502 118.626 121.223 -0.159 0.000 4.140 191 L HA -0.199 4.141 4.340 0.001 0.000 0.406 191 L C -0.571 176.226 176.870 -0.121 0.000 1.175 191 L CA 0.344 55.129 54.840 -0.091 0.000 0.939 191 L CB -2.927 39.063 42.059 -0.115 0.000 2.105 191 L HN 0.480 nan 8.230 nan 0.000 0.803 192 Y N -0.795 119.405 120.300 -0.167 0.000 2.357 192 Y HA 0.226 4.776 4.550 0.001 0.000 0.340 192 Y C 1.887 177.639 175.900 -0.247 0.000 1.260 192 Y CA 0.210 58.180 58.100 -0.216 0.000 1.425 192 Y CB 0.351 38.575 38.460 -0.394 0.000 1.326 192 Y HN 0.006 nan 8.280 nan 0.000 0.580 193 R N -0.508 120.049 120.500 0.095 0.000 2.206 193 R HA 0.099 4.439 4.340 0.001 0.000 0.198 193 R C 0.239 176.608 176.300 0.114 0.000 0.986 193 R CA 0.862 57.036 56.100 0.123 0.000 1.029 193 R CB 0.220 30.628 30.300 0.180 0.000 0.966 193 R HN 0.785 nan 8.270 nan 0.000 0.487 194 T N -2.999 111.621 114.554 0.110 0.000 2.858 194 T HA 0.301 4.651 4.350 0.001 0.000 0.285 194 T C -0.245 174.593 174.700 0.230 0.000 1.052 194 T CA -0.947 61.262 62.100 0.181 0.000 1.009 194 T CB 1.804 70.758 68.868 0.144 0.000 1.241 194 T HN -0.234 nan 8.240 nan 0.000 0.542 195 D N 0.101 120.653 120.400 0.253 0.000 2.358 195 D HA 0.183 4.824 4.640 0.001 0.000 0.224 195 D C 0.442 176.751 176.300 0.015 0.000 1.123 195 D CA -0.011 54.129 54.000 0.233 0.000 0.833 195 D CB 0.115 41.013 40.800 0.163 0.000 0.946 195 D HN 0.463 nan 8.370 nan 0.000 0.505 196 D N -0.242 120.187 120.400 0.048 0.000 2.264 196 D HA -0.165 4.475 4.640 0.001 0.000 0.208 196 D C 1.902 178.143 176.300 -0.099 0.000 0.966 196 D CA 0.628 54.615 54.000 -0.023 0.000 0.864 196 D CB -0.243 40.569 40.800 0.019 0.000 0.933 196 D HN 0.487 nan 8.370 nan 0.000 0.499 197 Y N -0.014 120.100 120.300 -0.311 0.000 2.333 197 Y HA -0.073 4.478 4.550 0.001 0.000 0.290 197 Y C 1.832 177.607 175.900 -0.207 0.000 1.144 197 Y CA 0.346 58.203 58.100 -0.404 0.000 1.228 197 Y CB -0.788 37.060 38.460 -1.020 0.000 0.985 197 Y HN -0.146 nan 8.280 nan 0.000 0.542 198 L N 1.262 121.915 121.223 -0.950 0.000 2.043 198 L HA -0.228 4.112 4.340 0.001 0.000 0.212 198 L C 1.076 177.771 176.870 -0.291 0.000 1.075 198 L CA 1.865 56.303 54.840 -0.671 0.000 0.752 198 L CB -0.946 40.821 42.059 -0.485 0.000 0.891 198 L HN 0.310 nan 8.230 nan 0.000 0.432 199 D N -0.848 119.432 120.400 -0.200 0.000 2.370 199 D HA 0.099 4.740 4.640 0.001 0.000 0.230 199 D C 0.440 176.698 176.300 -0.069 0.000 1.143 199 D CA 0.166 54.103 54.000 -0.105 0.000 0.834 199 D CB 0.252 41.008 40.800 -0.074 0.000 0.944 199 D HN 0.320 nan 8.370 nan 0.000 0.504 200 Q N 0.052 119.809 119.800 -0.073 0.000 2.416 200 Q HA 0.418 4.759 4.340 0.001 0.000 0.279 200 Q C -2.530 173.461 176.000 -0.016 0.000 1.101 200 Q CA -2.162 53.624 55.803 -0.027 0.000 0.830 200 Q CB 1.571 30.305 28.738 -0.007 0.000 1.402 200 Q HN -0.111 nan 8.270 nan 0.000 0.445 201 P HA -0.076 nan 4.420 nan 0.000 0.264 201 P C 0.864 178.164 177.300 -0.000 0.000 1.179 201 P CA 0.264 63.365 63.100 0.002 0.000 0.763 201 P CB 0.419 32.124 31.700 0.008 0.000 0.806 202 C N 3.271 122.563 119.300 -0.013 0.000 2.432 202 C HA -0.066 4.394 4.460 0.001 0.000 0.280 202 C C 2.330 177.266 174.990 -0.089 0.000 1.353 202 C CA 0.073 59.073 59.018 -0.029 0.000 1.766 202 C CB -2.073 25.658 27.740 -0.015 0.000 1.924 202 C HN 0.506 nan 8.230 nan 0.000 0.509 203 L N 2.168 123.324 121.223 -0.112 0.000 2.010 203 L HA -0.233 4.107 4.340 0.001 0.000 0.219 203 L C 2.706 179.481 176.870 -0.158 0.000 1.077 203 L CA 2.679 57.405 54.840 -0.190 0.000 0.773 203 L CB -1.276 40.726 42.059 -0.094 0.000 0.892 203 L HN 0.571 nan 8.230 nan 0.000 0.436 204 E N -1.383 118.790 120.200 -0.044 0.000 2.049 204 E HA -0.264 4.086 4.350 0.001 0.000 0.198 204 E C 1.891 178.497 176.600 0.010 0.000 1.007 204 E CA 2.264 58.668 56.400 0.007 0.000 0.809 204 E CB -0.183 29.572 29.700 0.092 0.000 0.749 204 E HN 0.657 nan 8.360 nan 0.000 0.450 205 T N 1.415 116.018 114.554 0.082 0.000 2.759 205 T HA -0.152 4.198 4.350 0.001 0.000 0.269 205 T C 1.941 176.612 174.700 -0.049 0.000 1.042 205 T CA 1.337 63.505 62.100 0.114 0.000 1.140 205 T CB -0.208 68.799 68.868 0.231 0.000 0.864 205 T HN 0.206 nan 8.240 nan 0.000 0.455 206 I N 1.523 121.981 120.570 -0.186 0.000 2.179 206 I HA -0.206 3.964 4.170 0.001 0.000 0.242 206 I C 2.263 178.202 176.117 -0.296 0.000 1.088 206 I CA 1.448 62.528 61.300 -0.367 0.000 1.357 206 I CB -0.484 37.056 38.000 -0.768 0.000 1.051 206 I HN 0.323 nan 8.210 nan 0.000 0.409 207 N N 0.275 118.832 118.700 -0.237 0.000 2.244 207 N HA -0.136 4.605 4.740 0.001 0.000 0.183 207 N C 1.932 177.379 175.510 -0.105 0.000 1.016 207 N CA 0.719 53.679 53.050 -0.150 0.000 0.866 207 N CB -0.034 38.392 38.487 -0.102 0.000 0.980 207 N HN 0.264 nan 8.380 nan 0.000 0.430 208 R N 0.680 121.118 120.500 -0.102 0.000 2.066 208 R HA 0.005 4.345 4.340 0.001 0.000 0.232 208 R C 2.036 178.298 176.300 -0.063 0.000 1.131 208 R CA 0.992 57.032 56.100 -0.100 0.000 0.955 208 R CB -0.266 29.927 30.300 -0.178 0.000 0.851 208 R HN 0.258 nan 8.270 nan 0.000 0.432 209 I N 0.992 121.521 120.570 -0.069 0.000 2.394 209 I HA -0.254 3.917 4.170 0.001 0.000 0.251 209 I C 2.168 178.266 176.117 -0.032 0.000 1.136 209 I CA 1.121 62.395 61.300 -0.043 0.000 1.425 209 I CB -0.199 37.769 38.000 -0.054 0.000 1.079 209 I HN 0.072 nan 8.210 nan 0.000 0.425 210 K N 0.583 120.936 120.400 -0.079 0.000 2.057 210 K HA -0.195 4.126 4.320 0.001 0.000 0.207 210 K C 2.178 178.763 176.600 -0.025 0.000 1.049 210 K CA 1.339 57.586 56.287 -0.067 0.000 0.931 210 K CB -0.596 31.851 32.500 -0.090 0.000 0.714 210 K HN 0.230 nan 8.250 nan 0.000 0.440 211 L N 0.418 121.627 121.223 -0.024 0.000 2.042 211 L HA -0.224 4.117 4.340 0.001 0.000 0.210 211 L C 2.427 179.289 176.870 -0.015 0.000 1.076 211 L CA 1.558 56.382 54.840 -0.026 0.000 0.749 211 L CB -0.557 41.481 42.059 -0.035 0.000 0.893 211 L HN 0.118 nan 8.230 nan 0.000 0.432 212 Y N -0.261 119.973 120.300 -0.111 0.000 2.145 212 Y HA -0.241 4.310 4.550 0.001 0.000 0.286 212 Y C 2.639 178.472 175.900 -0.112 0.000 1.145 212 Y CA 1.819 59.840 58.100 -0.131 0.000 1.148 212 Y CB -0.468 37.930 38.460 -0.103 0.000 0.981 212 Y HN 0.273 nan 8.280 nan 0.000 0.507 213 S N 0.122 115.941 115.700 0.197 0.000 2.356 213 S HA -0.207 4.264 4.470 0.001 0.000 0.223 213 S C 1.755 176.362 174.600 0.011 0.000 1.032 213 S CA 1.664 59.930 58.200 0.109 0.000 1.005 213 S CB -0.354 62.873 63.200 0.045 0.000 0.867 213 S HN 0.561 nan 8.310 nan 0.000 0.449 214 E N 1.276 121.465 120.200 -0.019 0.000 2.150 214 E HA -0.023 4.328 4.350 0.001 0.000 0.193 214 E C 1.783 178.338 176.600 -0.075 0.000 0.985 214 E CA 0.987 57.362 56.400 -0.043 0.000 0.814 214 E CB -0.126 29.549 29.700 -0.041 0.000 0.752 214 E HN 0.284 nan 8.360 nan 0.000 0.466 215 S N 1.065 116.692 115.700 -0.121 0.000 2.603 215 S HA -0.078 4.392 4.470 0.001 0.000 0.229 215 S C 1.640 176.131 174.600 -0.182 0.000 0.972 215 S CA 0.425 58.519 58.200 -0.177 0.000 0.935 215 S CB -0.471 62.563 63.200 -0.276 0.000 0.769 215 S HN 0.231 nan 8.310 nan 0.000 0.536 216 L N 0.872 122.015 121.223 -0.134 0.000 2.241 216 L HA -0.298 4.043 4.340 0.001 0.000 0.244 216 L C 0.794 177.614 176.870 -0.084 0.000 1.128 216 L CA 1.608 56.392 54.840 -0.094 0.000 0.849 216 L CB -2.251 39.784 42.059 -0.040 0.000 0.965 216 L HN 0.405 nan 8.230 nan 0.000 0.444 217 A N -0.508 122.276 122.820 -0.059 0.000 2.416 217 A HA 0.068 4.389 4.320 0.001 0.000 0.679 217 A C 0.619 178.205 177.584 0.004 0.000 0.152 217 A CA 0.381 52.396 52.037 -0.036 0.000 0.074 217 A CB -1.296 17.671 19.000 -0.055 0.000 3.935 217 A HN 1.147 nan 8.150 nan 0.000 0.542 218 R N 2.587 123.103 120.500 0.025 0.000 3.157 218 R HA 0.254 4.595 4.340 0.001 0.000 0.290 218 R C 0.938 177.331 176.300 0.155 0.000 1.050 218 R CA 1.267 57.406 56.100 0.066 0.000 1.189 218 R CB -0.255 30.084 30.300 0.066 0.000 1.179 218 R HN 2.055 nan 8.270 nan 0.000 0.536 219 Y N -1.506 118.788 120.300 -0.011 0.000 4.885 219 Y HA -0.312 4.239 4.550 0.001 0.000 0.251 219 Y C 1.066 176.963 175.900 -0.005 0.000 0.969 219 Y CA 3.219 61.316 58.100 -0.006 0.000 1.930 219 Y CB -1.416 37.042 38.460 -0.005 0.000 1.403 219 Y HN 1.501 nan 8.280 nan 0.000 0.507 220 G N 0.525 109.412 108.800 0.144 0.000 2.248 220 G HA2 -0.296 3.665 3.960 0.001 0.000 0.263 220 G HA3 -0.296 3.665 3.960 0.001 0.000 0.263 220 G C 0.778 175.755 174.900 0.128 0.000 1.082 220 G CA 0.351 45.505 45.100 0.089 0.000 0.863 220 G HN 0.433 nan 8.290 nan 0.000 0.495 221 K N 0.211 120.685 120.400 0.124 0.000 2.051 221 K HA 0.469 4.790 4.320 0.001 0.000 0.212 221 K C 1.560 178.165 176.600 0.008 0.000 1.032 221 K CA 1.274 57.604 56.287 0.073 0.000 0.982 221 K CB -0.587 31.928 32.500 0.024 0.000 1.002 221 K HN 1.248 nan 8.250 nan 0.000 0.452 222 S N -0.829 114.846 115.700 -0.041 0.000 2.636 222 S HA 0.333 4.803 4.470 0.001 0.000 0.268 222 S C -2.687 171.763 174.600 -0.250 0.000 1.159 222 S CA -0.903 57.228 58.200 -0.115 0.000 0.815 222 S CB 1.995 65.184 63.200 -0.018 0.000 1.130 222 S HN 0.064 nan 8.310 nan 0.000 0.471 223 P HA 0.245 nan 4.420 nan 0.000 0.255 223 P C -0.729 176.246 177.300 -0.543 0.000 1.248 223 P CA 0.181 62.906 63.100 -0.625 0.000 0.807 223 P CB -0.330 30.758 31.700 -1.021 0.000 1.150 224 Y N 0.291 120.470 120.300 -0.202 0.000 2.352 224 Y HA 0.433 4.983 4.550 0.001 0.000 0.326 224 Y C 0.973 176.788 175.900 -0.142 0.000 1.166 224 Y CA -0.697 57.314 58.100 -0.148 0.000 1.182 224 Y CB 0.944 39.293 38.460 -0.185 0.000 1.216 224 Y HN -0.244 nan 8.280 nan 0.000 0.474 225 L N 2.972 124.268 121.223 0.123 0.000 2.354 225 L HA 0.518 4.859 4.340 0.001 0.000 0.269 225 L C -1.446 175.628 176.870 0.340 0.000 1.005 225 L CA -1.126 53.781 54.840 0.111 0.000 0.819 225 L CB 2.120 44.088 42.059 -0.152 0.000 1.311 225 L HN 0.588 nan 8.230 nan 0.000 0.423 226 Y N 3.079 123.547 120.300 0.281 0.000 2.470 226 Y HA 0.496 5.046 4.550 0.001 0.000 0.341 226 Y C -2.704 173.436 175.900 0.400 0.000 1.021 226 Y CA -2.304 55.981 58.100 0.308 0.000 1.025 226 Y CB 2.575 41.003 38.460 -0.054 0.000 1.266 226 Y HN 0.281 nan 8.280 nan 0.000 0.448 227 P HA 0.148 nan 4.420 nan 0.000 0.279 227 P C -0.912 176.239 177.300 -0.248 0.000 1.239 227 P CA -0.293 62.597 63.100 -0.349 0.000 0.789 227 P CB 0.746 32.129 31.700 -0.529 0.000 0.933 228 L N 4.971 126.093 121.223 -0.168 0.000 2.485 228 L HA 0.011 4.351 4.340 0.001 0.000 0.275 228 L C 0.431 177.122 176.870 -0.298 0.000 1.207 228 L CA 0.809 55.477 54.840 -0.286 0.000 0.855 228 L CB -1.301 40.480 42.059 -0.464 0.000 1.114 228 L HN 0.458 nan 8.230 nan 0.000 0.485 229 Y N 1.122 121.429 120.300 0.011 0.000 4.936 229 Y HA -0.111 4.439 4.550 0.001 0.000 0.260 229 Y C 1.134 177.019 175.900 -0.025 0.000 0.928 229 Y CA 1.257 59.356 58.100 -0.002 0.000 1.869 229 Y CB -2.145 36.294 38.460 -0.035 0.000 1.344 229 Y HN 1.063 nan 8.280 nan 0.000 0.521 230 G N -0.468 108.307 108.800 -0.041 0.000 2.728 230 G HA2 -0.211 3.750 3.960 0.001 0.000 0.294 230 G HA3 -0.211 3.750 3.960 0.001 0.000 0.294 230 G C 0.494 175.266 174.900 -0.213 0.000 1.342 230 G CA -0.405 44.598 45.100 -0.161 0.000 0.866 230 G HN 0.421 nan 8.290 nan 0.000 0.534 231 L N 1.284 122.438 121.223 -0.115 0.000 2.362 231 L HA 0.070 4.411 4.340 0.001 0.000 0.219 231 L C 3.078 179.948 176.870 0.000 0.000 1.134 231 L CA 1.527 56.349 54.840 -0.030 0.000 0.807 231 L CB -0.620 41.494 42.059 0.092 0.000 0.927 231 L HN 0.881 nan 8.230 nan 0.000 0.447 232 G N -0.436 108.372 108.800 0.013 0.000 2.479 232 G HA2 -0.224 3.737 3.960 0.001 0.000 0.220 232 G HA3 -0.224 3.737 3.960 0.001 0.000 0.220 232 G C 1.388 176.263 174.900 -0.042 0.000 1.115 232 G CA 0.306 45.414 45.100 0.013 0.000 0.757 232 G HN 0.320 nan 8.290 nan 0.000 0.560 233 E N -0.072 120.093 120.200 -0.058 0.000 2.268 233 E HA -0.031 4.319 4.350 0.001 0.000 0.195 233 E C 2.417 178.940 176.600 -0.129 0.000 0.995 233 E CA 0.288 56.627 56.400 -0.101 0.000 0.836 233 E CB -0.074 29.567 29.700 -0.098 0.000 0.763 233 E HN 0.360 nan 8.360 nan 0.000 0.491 234 L N 0.540 121.718 121.223 -0.075 0.000 2.044 234 L HA -0.085 4.255 4.340 0.001 0.000 0.205 234 L C -0.698 176.203 176.870 0.052 0.000 1.075 234 L CA 1.703 56.537 54.840 -0.010 0.000 0.747 234 L CB -1.469 40.655 42.059 0.109 0.000 0.903 234 L HN 0.065 nan 8.230 nan 0.000 0.435 235 P HA -0.174 nan 4.420 nan 0.000 0.217 235 P C 1.539 178.564 177.300 -0.458 0.000 1.150 235 P CA 1.239 64.246 63.100 -0.155 0.000 0.832 235 P CB 0.024 31.571 31.700 -0.254 0.000 0.787 236 Q N -0.963 118.555 119.800 -0.470 0.000 2.050 236 Q HA -0.083 4.257 4.340 0.001 0.000 0.202 236 Q C 2.430 178.191 176.000 -0.398 0.000 0.980 236 Q CA 1.700 57.223 55.803 -0.467 0.000 0.840 236 Q CB -1.083 27.467 28.738 -0.313 0.000 0.898 236 Q HN 0.254 nan 8.270 nan 0.000 0.424 237 G N -0.026 108.573 108.800 -0.335 0.000 2.422 237 G HA2 -0.232 3.729 3.960 0.001 0.000 0.218 237 G HA3 -0.232 3.729 3.960 0.001 0.000 0.218 237 G C 1.031 175.712 174.900 -0.365 0.000 1.146 237 G CA 0.504 45.365 45.100 -0.400 0.000 0.769 237 G HN 0.182 nan 8.290 nan 0.000 0.547 238 F N 1.725 121.556 119.950 -0.199 0.000 2.146 238 F HA 0.112 4.640 4.527 0.001 0.000 0.298 238 F C 3.013 178.594 175.800 -0.365 0.000 1.096 238 F CA 0.711 58.624 58.000 -0.144 0.000 1.275 238 F CB -0.523 38.465 39.000 -0.020 0.000 1.008 238 F HN 0.235 nan 8.300 nan 0.000 0.480 239 A N -0.129 122.396 122.820 -0.493 0.000 1.908 239 A HA -0.245 4.076 4.320 0.001 0.000 0.218 239 A C 2.291 179.592 177.584 -0.471 0.000 1.181 239 A CA 1.934 53.407 52.037 -0.940 0.000 0.627 239 A CB -0.758 17.824 19.000 -0.697 0.000 0.818 239 A HN 0.308 nan 8.150 nan 0.000 0.445 240 R N -0.953 119.311 120.500 -0.393 0.000 2.115 240 R HA 0.048 4.389 4.340 0.001 0.000 0.230 240 R C 2.083 178.275 176.300 -0.181 0.000 1.111 240 R CA 0.931 56.815 56.100 -0.361 0.000 0.976 240 R CB -0.250 29.635 30.300 -0.691 0.000 0.870 240 R HN 0.558 nan 8.270 nan 0.000 0.445 241 L N 0.427 121.610 121.223 -0.066 0.000 2.109 241 L HA -0.123 4.218 4.340 0.001 0.000 0.207 241 L C 1.890 178.913 176.870 0.256 0.000 1.086 241 L CA 1.842 56.791 54.840 0.182 0.000 0.760 241 L CB -0.427 41.803 42.059 0.284 0.000 0.910 241 L HN 0.325 nan 8.230 nan 0.000 0.437 242 S N 0.156 115.963 115.700 0.178 0.000 2.382 242 S HA -0.136 4.334 4.470 0.001 0.000 0.228 242 S C 2.148 176.872 174.600 0.207 0.000 1.027 242 S CA 0.900 59.257 58.200 0.262 0.000 0.991 242 S CB -0.596 62.791 63.200 0.311 0.000 0.823 242 S HN 0.468 nan 8.310 nan 0.000 0.469 243 A N 2.376 125.246 122.820 0.083 0.000 1.940 243 A HA -0.008 4.313 4.320 0.001 0.000 0.219 243 A C 2.168 179.773 177.584 0.035 0.000 1.176 243 A CA 1.471 53.538 52.037 0.050 0.000 0.631 243 A CB -0.742 18.250 19.000 -0.012 0.000 0.814 243 A HN 0.504 nan 8.150 nan 0.000 0.446 244 I N -1.750 118.823 120.570 0.005 0.000 2.286 244 I HA -0.217 3.954 4.170 0.001 0.000 0.248 244 I C 1.976 177.961 176.117 -0.219 0.000 1.115 244 I CA 1.469 62.687 61.300 -0.137 0.000 1.392 244 I CB -1.482 36.368 38.000 -0.251 0.000 1.065 244 I HN 0.418 nan 8.210 nan 0.000 0.418 245 Y N 0.927 121.267 120.300 0.066 0.000 2.511 245 Y HA 0.265 4.815 4.550 0.001 0.000 0.279 245 Y C 1.831 177.777 175.900 0.077 0.000 1.157 245 Y CA 0.567 58.710 58.100 0.071 0.000 1.300 245 Y CB -0.242 38.270 38.460 0.086 0.000 1.052 245 Y HN 0.369 nan 8.280 nan 0.000 0.529 246 G N 0.113 109.020 108.800 0.179 0.000 2.142 246 G HA2 -0.181 3.779 3.960 0.001 0.000 0.225 246 G HA3 -0.181 3.779 3.960 0.001 0.000 0.225 246 G C 0.548 175.562 174.900 0.190 0.000 1.015 246 G CA -0.125 45.065 45.100 0.149 0.000 0.716 246 G HN 0.701 nan 8.290 nan 0.000 0.508 247 G N -0.797 108.140 108.800 0.228 0.000 2.547 247 G HA2 0.802 4.762 3.960 0.001 0.000 0.291 247 G HA3 0.802 4.762 3.960 0.001 0.000 0.291 247 G C 0.250 175.297 174.900 0.244 0.000 1.211 247 G CA 0.490 45.739 45.100 0.248 0.000 0.950 247 G HN 1.469 nan 8.290 nan 0.000 0.504 248 T N -2.117 112.581 114.554 0.240 0.000 2.841 248 T HA 0.565 4.915 4.350 0.001 0.000 0.285 248 T C -1.401 173.439 174.700 0.233 0.000 0.991 248 T CA -0.643 61.585 62.100 0.214 0.000 0.966 248 T CB 1.262 70.222 68.868 0.154 0.000 0.962 248 T HN 0.310 nan 8.240 nan 0.000 0.438 249 Y N 2.531 122.860 120.300 0.049 0.000 2.377 249 Y HA 0.704 5.254 4.550 0.001 0.000 0.339 249 Y C 0.219 176.123 175.900 0.007 0.000 1.011 249 Y CA -1.509 56.609 58.100 0.030 0.000 1.093 249 Y CB 2.290 40.768 38.460 0.031 0.000 1.201 249 Y HN 0.631 nan 8.280 nan 0.000 0.455 250 M N 5.487 125.121 119.600 0.057 0.000 2.165 250 M HA 0.399 4.880 4.480 0.001 0.000 0.283 250 M C -1.376 174.903 176.300 -0.036 0.000 0.978 250 M CA -0.278 55.030 55.300 0.012 0.000 0.948 250 M CB 1.714 34.308 32.600 -0.010 0.000 1.599 250 M HN 0.396 nan 8.290 nan 0.000 0.450 251 L N 2.032 123.214 121.223 -0.069 0.000 2.431 251 L HA 0.451 4.792 4.340 0.001 0.000 0.260 251 L C 1.162 177.972 176.870 -0.100 0.000 1.098 251 L CA -0.686 54.078 54.840 -0.128 0.000 0.800 251 L CB 0.666 42.588 42.059 -0.228 0.000 1.210 251 L HN 0.836 nan 8.230 nan 0.000 0.465 252 N N 1.368 119.995 118.700 -0.121 0.000 2.716 252 N HA -0.178 4.562 4.740 0.001 0.000 0.250 252 N C -0.830 174.644 175.510 -0.060 0.000 1.033 252 N CA 0.929 53.921 53.050 -0.097 0.000 0.727 252 N CB -0.419 38.016 38.487 -0.087 0.000 0.950 252 N HN 0.507 nan 8.380 nan 0.000 0.541 253 K N 1.018 121.390 120.400 -0.047 0.000 2.527 253 K HA 0.297 4.617 4.320 0.001 0.000 0.240 253 K C -2.370 174.226 176.600 -0.007 0.000 0.989 253 K CA -1.309 54.962 56.287 -0.027 0.000 0.985 253 K CB 2.088 34.570 32.500 -0.029 0.000 1.221 253 K HN 0.128 nan 8.250 nan 0.000 0.458 254 P HA 0.049 nan 4.420 nan 0.000 0.271 254 P C -0.276 177.040 177.300 0.027 0.000 1.218 254 P CA -0.337 62.772 63.100 0.014 0.000 0.780 254 P CB 1.025 32.721 31.700 -0.006 0.000 0.901 255 V N 3.476 123.427 119.914 0.061 0.000 2.370 255 V HA 0.111 4.232 4.120 0.001 0.000 0.283 255 V C 1.056 177.171 176.094 0.036 0.000 1.023 255 V CA -0.051 62.282 62.300 0.056 0.000 0.857 255 V CB 1.106 32.999 31.823 0.117 0.000 0.985 255 V HN 0.521 nan 8.190 nan 0.000 0.443 256 D N 2.455 122.864 120.400 0.015 0.000 2.240 256 D HA 0.089 4.730 4.640 0.001 0.000 0.206 256 D C 0.328 176.630 176.300 0.003 0.000 0.963 256 D CA 1.005 55.008 54.000 0.005 0.000 0.863 256 D CB 0.625 41.425 40.800 -0.001 0.000 0.973 256 D HN 0.679 nan 8.370 nan 0.000 0.501 257 D N -1.083 119.320 120.400 0.004 0.000 2.734 257 D HA 0.213 4.853 4.640 0.001 0.000 0.224 257 D C -1.563 174.734 176.300 -0.006 0.000 1.222 257 D CA -0.495 53.505 54.000 -0.001 0.000 0.761 257 D CB 1.441 42.237 40.800 -0.006 0.000 1.569 257 D HN -0.232 nan 8.370 nan 0.000 0.477 258 I N 3.461 124.025 120.570 -0.010 0.000 2.291 258 I HA 0.281 4.451 4.170 0.001 0.000 0.290 258 I C 0.112 176.215 176.117 -0.023 0.000 1.050 258 I CA -0.810 60.477 61.300 -0.022 0.000 1.245 258 I CB 0.672 38.656 38.000 -0.027 0.000 1.405 258 I HN 0.293 nan 8.210 nan 0.000 0.478 259 I N 8.453 129.010 120.570 -0.021 0.000 2.588 259 I HA 0.336 4.506 4.170 0.001 0.000 0.283 259 I C 0.190 176.292 176.117 -0.025 0.000 1.119 259 I CA 0.179 61.468 61.300 -0.019 0.000 1.419 259 I CB 0.448 38.441 38.000 -0.012 0.000 1.394 259 I HN 0.683 nan 8.210 nan 0.000 0.562 260 M N 3.854 123.439 119.600 -0.024 0.000 2.689 260 M HA 0.352 4.833 4.480 0.001 0.000 0.274 260 M C -1.128 175.156 176.300 -0.026 0.000 0.962 260 M CA -0.517 54.765 55.300 -0.029 0.000 0.838 260 M CB 2.003 34.578 32.600 -0.041 0.000 1.784 260 M HN 0.330 nan 8.290 nan 0.000 0.568 261 E N 1.590 121.776 120.200 -0.024 0.000 3.208 261 E HA 0.403 4.754 4.350 0.001 0.000 0.217 261 E C 0.636 177.223 176.600 -0.021 0.000 1.211 261 E CA 1.002 57.389 56.400 -0.021 0.000 1.104 261 E CB 0.307 29.997 29.700 -0.016 0.000 2.792 261 E HN 0.805 nan 8.360 nan 0.000 0.552 262 N N 0.621 119.310 118.700 -0.018 0.000 2.046 262 N HA -0.046 4.695 4.740 0.001 0.000 0.190 262 N C 1.348 176.845 175.510 -0.020 0.000 1.085 262 N CA 1.591 54.631 53.050 -0.017 0.000 0.876 262 N CB -1.200 37.280 38.487 -0.013 0.000 1.052 262 N HN 0.283 nan 8.380 nan 0.000 0.432 263 G N 0.893 109.681 108.800 -0.019 0.000 3.318 263 G HA2 -0.034 3.927 3.960 0.001 0.000 0.230 263 G HA3 -0.034 3.927 3.960 0.001 0.000 0.230 263 G C 0.524 175.404 174.900 -0.032 0.000 1.317 263 G CA -0.008 45.079 45.100 -0.022 0.000 1.197 263 G HN 0.178 nan 8.290 nan 0.000 0.514 264 K N -1.764 118.614 120.400 -0.036 0.000 8.640 264 K HA -0.345 3.976 4.320 0.001 0.000 0.409 264 K C 1.617 178.186 176.600 -0.052 0.000 0.538 264 K CA 1.552 57.809 56.287 -0.050 0.000 1.437 264 K CB -2.143 30.317 32.500 -0.066 0.000 0.799 264 K HN 0.830 nan 8.250 nan 0.000 1.060 265 V N -1.060 118.817 119.914 -0.062 0.000 0.697 265 V HA -0.357 3.764 4.120 0.001 0.000 0.092 265 V C 0.950 177.010 176.094 -0.057 0.000 0.775 265 V CA 2.314 64.580 62.300 -0.057 0.000 3.093 265 V CB -1.721 30.084 31.823 -0.031 0.000 0.195 265 V HN 0.972 nan 8.190 nan 0.000 0.062 266 V N -4.144 115.746 119.914 -0.039 0.000 3.153 266 V HA 1.065 5.186 4.120 0.001 0.000 0.306 266 V C -0.123 175.959 176.094 -0.020 0.000 1.550 266 V CA -0.090 62.188 62.300 -0.037 0.000 1.027 266 V CB 1.169 32.960 31.823 -0.054 0.000 1.071 266 V HN 2.820 nan 8.190 nan 0.000 0.475 267 G N -1.255 107.532 108.800 -0.021 0.000 2.361 267 G HA2 0.595 4.555 3.960 0.001 0.000 0.299 267 G HA3 0.595 4.555 3.960 0.001 0.000 0.299 267 G C -2.262 172.629 174.900 -0.016 0.000 1.544 267 G CA -0.037 45.059 45.100 -0.007 0.000 0.860 267 G HN 1.292 nan 8.290 nan 0.000 0.610 268 V N 0.576 120.485 119.914 -0.009 0.000 2.709 268 V HA 0.696 4.816 4.120 0.001 0.000 0.308 268 V C -0.229 175.861 176.094 -0.006 0.000 1.062 268 V CA -0.893 61.395 62.300 -0.020 0.000 0.901 268 V CB 2.048 33.841 31.823 -0.050 0.000 1.003 268 V HN 0.886 nan 8.190 nan 0.000 0.425 269 K N 2.676 123.072 120.400 -0.007 0.000 2.339 269 K HA 0.675 4.996 4.320 0.001 0.000 0.264 269 K C -0.788 175.811 176.600 -0.001 0.000 0.986 269 K CA -0.098 56.189 56.287 -0.001 0.000 0.866 269 K CB 1.442 33.942 32.500 -0.001 0.000 1.103 269 K HN 0.682 nan 8.250 nan 0.000 0.441 270 S N 3.773 119.474 115.700 0.001 0.000 2.594 270 S HA 0.200 4.670 4.470 0.001 0.000 0.296 270 S C -1.017 173.584 174.600 0.002 0.000 1.124 270 S CA -0.451 57.749 58.200 -0.001 0.000 1.011 270 S CB 0.735 63.932 63.200 -0.006 0.000 1.016 270 S HN 0.827 nan 8.310 nan 0.000 0.485 271 E N 3.000 123.200 120.200 -0.000 0.000 2.228 271 E HA -0.262 4.088 4.350 0.001 0.000 0.213 271 E C 1.059 177.660 176.600 0.002 0.000 1.282 271 E CA 0.779 57.179 56.400 -0.001 0.000 0.707 271 E CB -1.673 28.026 29.700 -0.001 0.000 1.150 271 E HN 1.370 nan 8.360 nan 0.000 0.362 272 G N -0.068 108.733 108.800 0.001 0.000 2.550 272 G HA2 -0.417 3.544 3.960 0.001 0.000 0.233 272 G HA3 -0.417 3.544 3.960 0.001 0.000 0.233 272 G C 0.275 175.178 174.900 0.005 0.000 1.170 272 G CA 0.553 45.654 45.100 0.002 0.000 0.693 272 G HN 0.438 nan 8.290 nan 0.000 0.512 273 E N 0.283 120.488 120.200 0.009 0.000 2.398 273 E HA 0.437 4.788 4.350 0.001 0.000 0.263 273 E C -0.365 176.245 176.600 0.017 0.000 1.046 273 E CA 0.112 56.521 56.400 0.015 0.000 0.908 273 E CB 1.757 31.471 29.700 0.023 0.000 0.963 273 E HN 0.199 nan 8.360 nan 0.000 0.431 274 V N 1.640 121.567 119.914 0.021 0.000 2.588 274 V HA 0.543 4.663 4.120 0.001 0.000 0.304 274 V C -0.523 175.597 176.094 0.042 0.000 1.042 274 V CA -0.586 61.728 62.300 0.023 0.000 0.877 274 V CB 1.672 33.504 31.823 0.014 0.000 0.996 274 V HN 0.753 nan 8.190 nan 0.000 0.425 275 A N 5.901 128.757 122.820 0.060 0.000 2.355 275 A HA 0.855 5.176 4.320 0.001 0.000 0.317 275 A C -0.309 177.332 177.584 0.095 0.000 1.094 275 A CA -0.824 51.281 52.037 0.113 0.000 0.764 275 A CB 1.233 20.363 19.000 0.216 0.000 1.230 275 A HN 0.715 nan 8.150 nan 0.000 0.448 276 R N 0.122 120.676 120.500 0.090 0.000 2.500 276 R HA 0.627 4.968 4.340 0.001 0.000 0.275 276 R C -0.374 175.987 176.300 0.101 0.000 1.051 276 R CA -0.084 56.054 56.100 0.063 0.000 1.088 276 R CB 0.980 31.298 30.300 0.030 0.000 1.063 276 R HN 1.085 nan 8.270 nan 0.000 0.511 277 C N -1.205 118.133 119.300 0.064 0.000 3.285 277 C HA 0.429 4.889 4.460 0.001 0.000 0.325 277 C C 0.775 175.788 174.990 0.038 0.000 1.304 277 C CA -0.974 58.086 59.018 0.070 0.000 1.319 277 C CB 1.846 29.617 27.740 0.052 0.000 1.640 277 C HN 0.881 nan 8.230 nan 0.000 0.477 278 K N -0.033 120.392 120.400 0.042 0.000 2.242 278 K HA 0.193 4.513 4.320 0.001 0.000 0.200 278 K C 0.489 177.116 176.600 0.046 0.000 1.050 278 K CA 0.880 57.188 56.287 0.035 0.000 0.981 278 K CB 0.178 32.700 32.500 0.035 0.000 0.795 278 K HN 0.716 nan 8.250 nan 0.000 0.477 279 Q N 0.313 120.148 119.800 0.059 0.000 2.421 279 Q HA 0.482 4.823 4.340 0.001 0.000 0.280 279 Q C -1.814 174.226 176.000 0.066 0.000 1.085 279 Q CA -0.839 55.032 55.803 0.114 0.000 0.807 279 Q CB 2.703 31.562 28.738 0.202 0.000 1.405 279 Q HN -0.050 nan 8.270 nan 0.000 0.419 280 L N 1.812 123.076 121.223 0.068 0.000 2.408 280 L HA 0.646 4.987 4.340 0.001 0.000 0.268 280 L C -1.805 175.093 176.870 0.046 0.000 0.986 280 L CA -0.348 54.487 54.840 -0.008 0.000 0.820 280 L CB 1.695 43.708 42.059 -0.078 0.000 1.303 280 L HN 0.610 nan 8.230 nan 0.000 0.411 281 I N 4.493 125.042 120.570 -0.036 0.000 2.474 281 I HA 0.666 4.837 4.170 0.001 0.000 0.294 281 I C -0.677 175.362 176.117 -0.130 0.000 1.005 281 I CA -0.609 60.673 61.300 -0.030 0.000 1.113 281 I CB 1.720 39.672 38.000 -0.080 0.000 1.289 281 I HN 0.870 nan 8.210 nan 0.000 0.436 282 C N 1.839 121.091 119.300 -0.081 0.000 3.312 282 C HA 0.668 5.128 4.460 0.001 0.000 0.332 282 C C -0.943 174.052 174.990 0.009 0.000 1.340 282 C CA -0.979 57.975 59.018 -0.108 0.000 1.265 282 C CB 1.115 28.775 27.740 -0.134 0.000 1.563 282 C HN 0.870 nan 8.230 nan 0.000 0.471 283 D N 0.332 120.794 120.400 0.105 0.000 2.388 283 D HA 0.606 5.246 4.640 0.001 0.000 0.254 283 D C -2.012 174.369 176.300 0.136 0.000 1.111 283 D CA -1.499 52.577 54.000 0.127 0.000 0.993 283 D CB 0.571 41.467 40.800 0.161 0.000 1.118 283 D HN 0.304 nan 8.370 nan 0.000 0.502 284 P HA -0.190 nan 4.420 nan 0.000 0.216 284 P C 1.272 178.519 177.300 -0.090 0.000 1.150 284 P CA 1.855 64.948 63.100 -0.012 0.000 0.843 284 P CB -0.135 31.563 31.700 -0.004 0.000 0.787 285 S N -2.421 113.221 115.700 -0.096 0.000 2.469 285 S HA -0.190 4.281 4.470 0.001 0.000 0.238 285 S C 1.572 175.985 174.600 -0.311 0.000 0.998 285 S CA 0.985 59.044 58.200 -0.236 0.000 0.957 285 S CB -1.563 61.480 63.200 -0.263 0.000 0.764 285 S HN 0.192 nan 8.310 nan 0.000 0.514 286 Y N 1.478 121.730 120.300 -0.081 0.000 2.500 286 Y HA 0.316 4.866 4.550 0.001 0.000 0.270 286 Y C 0.978 176.829 175.900 -0.081 0.000 1.134 286 Y CA 0.003 58.059 58.100 -0.074 0.000 1.293 286 Y CB 0.620 39.042 38.460 -0.064 0.000 1.063 286 Y HN 0.332 nan 8.280 nan 0.000 0.534 287 V N -4.146 115.779 119.914 0.018 0.000 2.570 287 V HA 0.341 4.461 4.120 0.001 0.000 0.271 287 V C -2.545 173.504 176.094 -0.075 0.000 1.005 287 V CA -1.723 60.565 62.300 -0.021 0.000 1.111 287 V CB 0.868 32.684 31.823 -0.011 0.000 1.259 287 V HN -0.140 nan 8.190 nan 0.000 0.571 288 P HA -0.162 nan 4.420 nan 0.000 0.218 288 P C 1.057 178.297 177.300 -0.100 0.000 1.146 288 P CA 1.994 65.002 63.100 -0.153 0.000 0.813 288 P CB 0.123 31.736 31.700 -0.145 0.000 0.778 289 D N -1.644 118.717 120.400 -0.065 0.000 2.328 289 D HA -0.038 4.603 4.640 0.001 0.000 0.226 289 D C 0.905 177.186 176.300 -0.033 0.000 1.066 289 D CA 0.230 54.205 54.000 -0.043 0.000 0.861 289 D CB -0.235 40.543 40.800 -0.036 0.000 0.912 289 D HN 0.198 nan 8.370 nan 0.000 0.521 290 R N 0.133 120.611 120.500 -0.037 0.000 2.700 290 R HA 0.409 4.750 4.340 0.001 0.000 0.399 290 R C -0.833 175.460 176.300 -0.012 0.000 1.115 290 R CA -0.196 55.888 56.100 -0.026 0.000 1.058 290 R CB 1.617 31.895 30.300 -0.037 0.000 1.389 290 R HN -0.047 nan 8.270 nan 0.000 0.582 291 V N 1.010 120.922 119.914 -0.003 0.000 3.147 291 V HA 0.483 4.603 4.120 0.001 0.000 0.306 291 V C -1.179 174.971 176.094 0.093 0.000 1.209 291 V CA -1.012 61.311 62.300 0.039 0.000 1.023 291 V CB 3.074 34.892 31.823 -0.008 0.000 1.059 291 V HN 0.360 nan 8.190 nan 0.000 0.435 292 R N 2.246 122.838 120.500 0.155 0.000 2.744 292 R HA 0.633 4.973 4.340 0.001 0.000 0.279 292 R C -0.977 175.439 176.300 0.193 0.000 0.977 292 R CA -0.944 55.248 56.100 0.153 0.000 0.906 292 R CB 2.073 32.418 30.300 0.075 0.000 1.197 292 R HN 0.553 nan 8.270 nan 0.000 0.463 293 K N 1.905 122.378 120.400 0.122 0.000 2.349 293 K HA 0.242 4.562 4.320 0.001 0.000 0.288 293 K C 0.106 176.635 176.600 -0.118 0.000 1.058 293 K CA 0.191 56.399 56.287 -0.132 0.000 0.953 293 K CB 1.129 33.552 32.500 -0.127 0.000 0.997 293 K HN 0.793 nan 8.250 nan 0.000 0.477 294 A N 3.752 126.471 122.820 -0.169 0.000 2.308 294 A HA 0.347 4.667 4.320 0.001 0.000 0.217 294 A C 0.696 178.221 177.584 -0.098 0.000 1.216 294 A CA 0.633 52.612 52.037 -0.096 0.000 0.864 294 A CB -0.105 18.854 19.000 -0.067 0.000 0.902 294 A HN 0.999 nan 8.150 nan 0.000 0.499 295 G N -1.344 107.371 108.800 -0.143 0.000 2.315 295 G HA2 0.256 4.217 3.960 0.001 0.000 0.296 295 G HA3 0.256 4.217 3.960 0.001 0.000 0.296 295 G C -1.348 173.481 174.900 -0.119 0.000 1.289 295 G CA -0.731 44.309 45.100 -0.100 0.000 0.996 295 G HN 0.342 nan 8.290 nan 0.000 0.487 296 Q N -1.296 118.462 119.800 -0.068 0.000 2.421 296 Q HA 0.666 5.007 4.340 0.001 0.000 0.280 296 Q C -0.637 175.348 176.000 -0.024 0.000 1.085 296 Q CA -0.996 54.775 55.803 -0.053 0.000 0.807 296 Q CB 3.199 31.916 28.738 -0.035 0.000 1.405 296 Q HN 1.480 nan 8.270 nan 0.000 0.419 297 V N -1.285 118.622 119.914 -0.012 0.000 2.823 297 V HA 0.732 4.853 4.120 0.001 0.000 0.312 297 V C -0.838 175.264 176.094 0.014 0.000 1.072 297 V CA -0.796 61.506 62.300 0.004 0.000 0.937 297 V CB 1.601 33.425 31.823 0.002 0.000 1.013 297 V HN 0.693 nan 8.190 nan 0.000 0.430 298 I N 3.177 123.758 120.570 0.018 0.000 2.493 298 I HA 0.766 4.937 4.170 0.001 0.000 0.298 298 I C -0.063 176.066 176.117 0.021 0.000 0.998 298 I CA -0.697 60.617 61.300 0.022 0.000 1.137 298 I CB 1.996 40.006 38.000 0.016 0.000 1.310 298 I HN 0.743 nan 8.210 nan 0.000 0.445 299 R N 5.693 126.210 120.500 0.027 0.000 2.533 299 R HA 0.653 4.993 4.340 0.001 0.000 0.288 299 R C -1.788 174.521 176.300 0.015 0.000 1.039 299 R CA -0.337 55.773 56.100 0.018 0.000 0.909 299 R CB 1.435 31.748 30.300 0.023 0.000 1.195 299 R HN 0.623 nan 8.270 nan 0.000 0.438 300 I N 6.171 126.737 120.570 -0.008 0.000 2.389 300 I HA 0.370 4.540 4.170 0.001 0.000 0.288 300 I C -0.215 175.881 176.117 -0.036 0.000 0.999 300 I CA -0.785 60.496 61.300 -0.033 0.000 1.129 300 I CB 1.850 39.823 38.000 -0.046 0.000 1.288 300 I HN 0.511 nan 8.210 nan 0.000 0.444 301 I N 5.589 126.135 120.570 -0.040 0.000 2.342 301 I HA 0.277 4.447 4.170 0.001 0.000 0.291 301 I C -0.460 175.642 176.117 -0.026 0.000 1.010 301 I CA -0.236 61.065 61.300 0.001 0.000 1.308 301 I CB 1.045 39.074 38.000 0.048 0.000 1.400 301 I HN 0.543 nan 8.210 nan 0.000 0.488 302 C N 7.207 126.499 119.300 -0.013 0.000 2.345 302 C HA 0.552 5.012 4.460 0.001 0.000 0.323 302 C C 0.201 175.208 174.990 0.028 0.000 1.276 302 C CA -0.816 58.174 59.018 -0.046 0.000 1.543 302 C CB 0.570 28.279 27.740 -0.051 0.000 2.211 302 C HN 0.561 nan 8.230 nan 0.000 0.493 303 I N 3.907 124.490 120.570 0.022 0.000 2.331 303 I HA 0.469 4.640 4.170 0.001 0.000 0.292 303 I C -0.364 175.802 176.117 0.082 0.000 0.998 303 I CA 0.051 61.433 61.300 0.137 0.000 1.267 303 I CB 0.730 38.841 38.000 0.184 0.000 1.386 303 I HN 0.466 nan 8.210 nan 0.000 0.476 304 L N 5.077 126.362 121.223 0.104 0.000 2.354 304 L HA 0.468 4.808 4.340 0.001 0.000 0.264 304 L C 0.402 177.337 176.870 0.109 0.000 1.008 304 L CA -0.503 54.314 54.840 -0.038 0.000 0.819 304 L CB 2.082 43.961 42.059 -0.300 0.000 1.339 304 L HN 0.568 nan 8.230 nan 0.000 0.420 305 S N -1.017 114.711 115.700 0.046 0.000 2.588 305 S HA 0.337 4.808 4.470 0.001 0.000 0.245 305 S C -0.394 174.367 174.600 0.269 0.000 1.021 305 S CA -0.478 57.851 58.200 0.215 0.000 1.006 305 S CB -0.595 62.714 63.200 0.181 0.000 0.830 305 S HN 0.845 nan 8.310 nan 0.000 0.468 306 H N -2.475 116.690 119.070 0.158 0.000 3.079 306 H HA 0.712 5.268 4.556 0.001 0.000 0.356 306 H C -3.771 171.156 175.328 -0.669 0.000 1.221 306 H CA -1.760 54.216 56.048 -0.119 0.000 1.185 306 H CB -0.073 29.648 29.762 -0.068 0.000 1.882 306 H HN -0.100 nan 8.280 nan 0.000 0.543 307 P HA 0.159 nan 4.420 nan 0.000 0.272 307 P C 0.012 177.194 177.300 -0.197 0.000 1.240 307 P CA -0.407 62.252 63.100 -0.734 0.000 0.791 307 P CB 0.779 32.260 31.700 -0.364 0.000 0.978 308 I N 0.945 121.391 120.570 -0.208 0.000 2.556 308 I HA 0.030 4.200 4.170 0.001 0.000 0.284 308 I C 1.341 177.373 176.117 -0.140 0.000 1.114 308 I CA -0.266 60.967 61.300 -0.112 0.000 1.418 308 I CB 0.026 37.926 38.000 -0.167 0.000 1.394 308 I HN 0.350 nan 8.210 nan 0.000 0.552 309 K N 5.494 125.823 120.400 -0.119 0.000 2.319 309 K HA 0.186 4.507 4.320 0.001 0.000 0.265 309 K C 0.160 176.655 176.600 -0.175 0.000 1.000 309 K CA -0.258 55.946 56.287 -0.139 0.000 0.943 309 K CB 0.269 32.687 32.500 -0.136 0.000 0.950 309 K HN 0.792 nan 8.250 nan 0.000 0.485 310 N N -0.878 117.731 118.700 -0.152 0.000 2.925 310 N HA -0.195 4.546 4.740 0.001 0.000 0.244 310 N C -1.061 174.327 175.510 -0.204 0.000 1.000 310 N CA 1.068 54.021 53.050 -0.161 0.000 0.895 310 N CB -1.076 37.294 38.487 -0.195 0.000 1.119 310 N HN 0.952 nan 8.380 nan 0.000 0.569 311 T N -2.276 112.137 114.554 -0.235 0.000 2.932 311 T HA 0.373 4.723 4.350 0.001 0.000 0.289 311 T C 0.096 174.796 174.700 -0.000 0.000 1.039 311 T CA -0.740 61.210 62.100 -0.251 0.000 1.024 311 T CB 2.000 70.567 68.868 -0.500 0.000 1.090 311 T HN 0.071 nan 8.240 nan 0.000 0.496 312 N N 1.440 120.226 118.700 0.143 0.000 3.243 312 N HA 0.113 4.853 4.740 0.001 0.000 0.310 312 N C -0.533 175.028 175.510 0.085 0.000 1.313 312 N CA -0.048 53.068 53.050 0.110 0.000 1.204 312 N CB -1.187 37.387 38.487 0.146 0.000 1.483 312 N HN 0.595 nan 8.380 nan 0.000 0.553 313 D N -0.702 119.720 120.400 0.036 0.000 2.689 313 D HA -0.211 4.429 4.640 0.001 0.000 0.237 313 D C -0.453 175.883 176.300 0.060 0.000 1.148 313 D CA 0.871 54.890 54.000 0.031 0.000 0.656 313 D CB -1.442 39.392 40.800 0.055 0.000 1.050 313 D HN 0.558 nan 8.370 nan 0.000 0.426 314 A N 1.004 123.861 122.820 0.062 0.000 2.477 314 A HA 0.209 4.530 4.320 0.001 0.000 0.246 314 A C 1.535 179.172 177.584 0.088 0.000 1.078 314 A CA 0.285 52.382 52.037 0.100 0.000 0.770 314 A CB 0.228 19.334 19.000 0.177 0.000 1.011 314 A HN 0.476 nan 8.150 nan 0.000 0.494 315 N N 0.585 119.331 118.700 0.077 0.000 2.467 315 N HA -0.021 4.720 4.740 0.001 0.000 0.184 315 N C -0.161 175.393 175.510 0.074 0.000 1.106 315 N CA 0.705 53.791 53.050 0.059 0.000 0.892 315 N CB 0.059 38.493 38.487 -0.089 0.000 0.969 315 N HN 0.604 nan 8.380 nan 0.000 0.454 316 S N -0.228 115.524 115.700 0.086 0.000 2.558 316 S HA 0.569 5.040 4.470 0.001 0.000 0.277 316 S C -0.806 173.849 174.600 0.093 0.000 1.143 316 S CA -0.837 57.406 58.200 0.071 0.000 0.865 316 S CB 1.271 64.491 63.200 0.033 0.000 1.102 316 S HN 0.491 nan 8.310 nan 0.000 0.454 317 C N 0.178 119.556 119.300 0.130 0.000 3.292 317 C HA 0.874 5.335 4.460 0.001 0.000 0.338 317 C C -1.546 173.637 174.990 0.320 0.000 1.323 317 C CA -0.593 58.567 59.018 0.237 0.000 1.232 317 C CB 0.730 28.676 27.740 0.344 0.000 1.517 317 C HN 1.197 nan 8.230 nan 0.000 0.470 318 Q N 0.881 120.898 119.800 0.362 0.000 2.316 318 Q HA 0.861 5.202 4.340 0.001 0.000 0.264 318 Q C -1.404 174.812 176.000 0.360 0.000 0.987 318 Q CA -0.349 55.658 55.803 0.340 0.000 0.852 318 Q CB 1.165 30.038 28.738 0.224 0.000 1.287 318 Q HN 0.787 nan 8.270 nan 0.000 0.448 319 I N 4.928 125.662 120.570 0.274 0.000 2.499 319 I HA 0.464 4.634 4.170 0.001 0.000 0.288 319 I C -0.797 175.438 176.117 0.197 0.000 1.048 319 I CA -0.721 60.732 61.300 0.255 0.000 1.062 319 I CB 1.825 39.918 38.000 0.155 0.000 1.238 319 I HN 0.604 nan 8.210 nan 0.000 0.426 320 I N 6.675 127.360 120.570 0.192 0.000 2.474 320 I HA 0.469 4.639 4.170 0.001 0.000 0.294 320 I C -0.579 175.563 176.117 0.041 0.000 1.005 320 I CA -0.620 60.732 61.300 0.087 0.000 1.113 320 I CB 2.228 40.331 38.000 0.171 0.000 1.289 320 I HN 0.362 nan 8.210 nan 0.000 0.436 321 I N 7.435 127.937 120.570 -0.114 0.000 2.405 321 I HA 0.319 4.489 4.170 0.001 0.000 0.280 321 I C -2.446 173.593 176.117 -0.130 0.000 1.027 321 I CA -1.938 59.291 61.300 -0.119 0.000 1.161 321 I CB 1.279 39.085 38.000 -0.323 0.000 1.300 321 I HN 0.162 nan 8.210 nan 0.000 0.463 322 P HA 0.008 nan 4.420 nan 0.000 0.268 322 P C 0.630 177.855 177.300 -0.126 0.000 1.205 322 P CA -0.254 62.761 63.100 -0.143 0.000 0.771 322 P CB 0.558 32.113 31.700 -0.242 0.000 0.858 323 Q N 2.266 121.999 119.800 -0.111 0.000 2.152 323 Q HA -0.324 4.017 4.340 0.001 0.000 0.206 323 Q C 1.181 177.152 176.000 -0.047 0.000 0.985 323 Q CA 2.068 57.839 55.803 -0.054 0.000 0.863 323 Q CB -0.941 27.803 28.738 0.010 0.000 0.904 323 Q HN 0.417 nan 8.270 nan 0.000 0.422 324 N N 0.007 118.664 118.700 -0.072 0.000 2.309 324 N HA -0.114 4.627 4.740 0.001 0.000 0.182 324 N C 1.566 177.074 175.510 -0.002 0.000 1.018 324 N CA 0.944 53.970 53.050 -0.039 0.000 0.876 324 N CB 0.168 38.618 38.487 -0.062 0.000 0.972 324 N HN 0.253 nan 8.380 nan 0.000 0.434 325 Q N -0.407 119.407 119.800 0.025 0.000 2.472 325 Q HA 0.027 4.368 4.340 0.001 0.000 0.208 325 Q C 0.763 176.843 176.000 0.133 0.000 0.958 325 Q CA 0.608 56.481 55.803 0.117 0.000 0.932 325 Q CB 0.600 29.493 28.738 0.258 0.000 1.007 325 Q HN 0.425 nan 8.270 nan 0.000 0.508 326 V N -3.558 116.379 119.914 0.038 0.000 3.261 326 V HA 0.268 4.389 4.120 0.001 0.000 0.330 326 V C -0.416 175.677 176.094 -0.003 0.000 1.461 326 V CA -0.751 61.554 62.300 0.009 0.000 1.127 326 V CB -0.249 31.525 31.823 -0.081 0.000 1.044 326 V HN 0.067 nan 8.190 nan 0.000 0.499 327 N N 1.955 120.658 118.700 0.004 0.000 2.681 327 N HA -0.171 4.570 4.740 0.001 0.000 0.259 327 N C -0.043 175.465 175.510 -0.003 0.000 1.066 327 N CA 1.143 54.194 53.050 0.002 0.000 0.717 327 N CB -0.771 37.720 38.487 0.006 0.000 0.885 327 N HN 0.773 nan 8.380 nan 0.000 0.547 328 R N -0.062 120.435 120.500 -0.005 0.000 2.869 328 R HA 0.385 4.726 4.340 0.001 0.000 0.263 328 R C 0.544 176.852 176.300 0.013 0.000 1.066 328 R CA -0.867 55.233 56.100 -0.001 0.000 0.960 328 R CB 1.326 31.619 30.300 -0.013 0.000 1.221 328 R HN -0.001 nan 8.270 nan 0.000 0.474 329 K N 0.289 120.703 120.400 0.023 0.000 2.399 329 K HA 0.180 4.501 4.320 0.001 0.000 0.204 329 K C -0.539 176.098 176.600 0.061 0.000 1.023 329 K CA 0.028 56.340 56.287 0.041 0.000 1.127 329 K CB 0.965 33.486 32.500 0.036 0.000 0.856 329 K HN 0.576 nan 8.250 nan 0.000 0.514 330 S N -0.080 115.652 115.700 0.055 0.000 2.535 330 S HA 0.282 4.753 4.470 0.001 0.000 0.272 330 S C -1.227 173.399 174.600 0.045 0.000 1.149 330 S CA -1.191 57.057 58.200 0.081 0.000 0.888 330 S CB 1.706 64.956 63.200 0.084 0.000 1.110 330 S HN -0.087 nan 8.310 nan 0.000 0.463 331 D N 1.417 121.845 120.400 0.048 0.000 2.368 331 D HA 0.430 5.071 4.640 0.001 0.000 0.240 331 D C 0.005 176.172 176.300 -0.222 0.000 1.169 331 D CA 0.057 53.972 54.000 -0.141 0.000 0.906 331 D CB 0.432 41.038 40.800 -0.322 0.000 1.187 331 D HN 0.606 nan 8.370 nan 0.000 0.435 332 I N 1.048 121.414 120.570 -0.339 0.000 2.404 332 I HA 0.264 4.434 4.170 0.001 0.000 0.293 332 I C -0.803 175.109 176.117 -0.342 0.000 0.992 332 I CA -0.811 60.363 61.300 -0.210 0.000 1.149 332 I CB 0.910 38.812 38.000 -0.163 0.000 1.315 332 I HN 0.160 nan 8.210 nan 0.000 0.446 333 Y N 4.422 124.712 120.300 -0.016 0.000 2.485 333 Y HA 0.686 5.237 4.550 0.001 0.000 0.345 333 Y C -0.277 175.603 175.900 -0.034 0.000 0.998 333 Y CA -1.041 57.055 58.100 -0.007 0.000 1.059 333 Y CB 2.067 40.513 38.460 -0.023 0.000 1.234 333 Y HN 0.107 nan 8.280 nan 0.000 0.461 334 V N 2.177 122.169 119.914 0.130 0.000 2.569 334 V HA 0.480 4.600 4.120 0.001 0.000 0.301 334 V C -0.729 175.394 176.094 0.048 0.000 1.044 334 V CA -1.019 61.312 62.300 0.052 0.000 0.874 334 V CB 1.393 33.232 31.823 0.026 0.000 1.002 334 V HN 1.016 nan 8.190 nan 0.000 0.424 335 C N 4.678 123.960 119.300 -0.030 0.000 2.561 335 C HA 0.957 5.418 4.460 0.001 0.000 0.319 335 C C -0.534 174.447 174.990 -0.014 0.000 1.198 335 C CA -0.702 58.291 59.018 -0.042 0.000 1.665 335 C CB 1.770 29.255 27.740 -0.426 0.000 2.258 335 C HN 0.939 nan 8.230 nan 0.000 0.493 336 M N 4.894 124.550 119.600 0.093 0.000 2.386 336 M HA 0.734 5.214 4.480 0.001 0.000 0.293 336 M C -1.478 174.867 176.300 0.075 0.000 1.120 336 M CA -0.659 54.681 55.300 0.066 0.000 0.909 336 M CB 2.006 34.644 32.600 0.063 0.000 1.661 336 M HN 1.014 nan 8.290 nan 0.000 0.452 337 I N 0.961 121.541 120.570 0.018 0.000 3.174 337 I HA 0.876 5.047 4.170 0.001 0.000 0.313 337 I C -0.692 175.429 176.117 0.007 0.000 1.155 337 I CA -0.542 60.740 61.300 -0.031 0.000 0.977 337 I CB 1.599 39.478 38.000 -0.201 0.000 1.248 337 I HN 0.823 nan 8.210 nan 0.000 0.453 338 S N 1.097 116.764 115.700 -0.055 0.000 2.929 338 S HA 0.388 4.858 4.470 0.001 0.000 0.311 338 S C 0.650 175.097 174.600 -0.256 0.000 1.213 338 S CA -0.115 57.947 58.200 -0.229 0.000 0.908 338 S CB 0.396 63.285 63.200 -0.519 0.000 1.287 338 S HN 0.860 nan 8.310 nan 0.000 0.594 339 Y N 0.045 120.168 120.300 -0.294 0.000 2.465 339 Y HA 0.244 4.795 4.550 0.001 0.000 0.289 339 Y C 2.177 177.983 175.900 -0.156 0.000 1.150 339 Y CA 0.689 58.638 58.100 -0.252 0.000 1.293 339 Y CB -1.148 37.127 38.460 -0.308 0.000 0.977 339 Y HN 0.676 nan 8.280 nan 0.000 0.556 340 A N 0.208 122.728 122.820 -0.501 0.000 2.015 340 A HA -0.137 4.184 4.320 0.001 0.000 0.219 340 A C 1.173 178.611 177.584 -0.242 0.000 1.163 340 A CA 1.495 53.336 52.037 -0.327 0.000 0.646 340 A CB -0.883 17.886 19.000 -0.384 0.000 0.806 340 A HN 0.679 nan 8.150 nan 0.000 0.448 341 H N -0.730 118.260 119.070 -0.133 0.000 2.520 341 H HA 0.178 4.735 4.556 0.001 0.000 0.284 341 H C -0.141 175.110 175.328 -0.129 0.000 1.037 341 H CA 0.016 56.025 56.048 -0.064 0.000 1.168 341 H CB 0.196 30.037 29.762 0.132 0.000 1.497 341 H HN 0.401 nan 8.280 nan 0.000 0.547 342 N N 0.087 118.753 118.700 -0.056 0.000 2.740 342 N HA -0.151 4.590 4.740 0.001 0.000 0.248 342 N C 0.518 176.065 175.510 0.063 0.000 1.062 342 N CA 1.095 54.117 53.050 -0.047 0.000 0.704 342 N CB -1.487 36.865 38.487 -0.224 0.000 0.968 342 N HN 0.438 nan 8.380 nan 0.000 0.547 343 V N -4.927 115.023 119.914 0.060 0.000 3.432 343 V HA 0.794 4.915 4.120 0.001 0.000 0.298 343 V C 0.592 176.678 176.094 -0.014 0.000 1.464 343 V CA 0.671 63.036 62.300 0.110 0.000 1.046 343 V CB 0.783 32.728 31.823 0.202 0.000 0.887 343 V HN 0.435 nan 8.190 nan 0.000 0.441 344 A N 0.248 122.925 122.820 -0.239 0.000 2.566 344 A HA 0.956 5.277 4.320 0.001 0.000 0.292 344 A C -0.031 177.074 177.584 -0.799 0.000 1.112 344 A CA -0.249 51.306 52.037 -0.804 0.000 0.707 344 A CB 1.314 19.886 19.000 -0.714 0.000 1.302 344 A HN 1.291 nan 8.150 nan 0.000 0.409 345 A N 0.229 122.260 122.820 -1.315 0.000 2.366 345 A HA 0.514 4.835 4.320 0.001 0.000 0.249 345 A C 0.466 177.798 177.584 -0.420 0.000 1.084 345 A CA -0.092 51.570 52.037 -0.626 0.000 0.794 345 A CB -0.116 18.677 19.000 -0.345 0.000 1.034 345 A HN 1.054 nan 8.150 nan 0.000 0.491 346 Q N 0.193 119.786 119.800 -0.346 0.000 2.320 346 Q HA 0.320 4.660 4.340 0.001 0.000 0.311 346 Q C 1.182 176.833 176.000 -0.581 0.000 1.083 346 Q CA 2.052 57.525 55.803 -0.549 0.000 1.001 346 Q CB -0.298 28.217 28.738 -0.372 0.000 1.074 346 Q HN 1.986 nan 8.270 nan 0.000 0.379 347 G N 2.882 111.060 108.800 -1.037 0.000 2.159 347 G HA2 -0.214 3.746 3.960 0.001 0.000 0.256 347 G HA3 -0.214 3.746 3.960 0.001 0.000 0.256 347 G C -0.331 174.464 174.900 -0.175 0.000 0.977 347 G CA 0.249 45.065 45.100 -0.475 0.000 0.652 347 G HN 0.491 nan 8.290 nan 0.000 0.531 348 K N -0.385 119.886 120.400 -0.214 0.000 2.203 348 K HA 0.734 5.055 4.320 0.001 0.000 0.251 348 K C -0.861 175.520 176.600 -0.366 0.000 0.944 348 K CA -0.698 55.498 56.287 -0.153 0.000 0.829 348 K CB 1.619 34.041 32.500 -0.131 0.000 1.125 348 K HN 0.197 nan 8.250 nan 0.000 0.430 349 Y N 0.460 120.797 120.300 0.062 0.000 2.499 349 Y HA 0.529 5.080 4.550 0.001 0.000 0.347 349 Y C 0.134 176.073 175.900 0.066 0.000 0.987 349 Y CA -0.965 57.147 58.100 0.019 0.000 1.044 349 Y CB 1.667 40.107 38.460 -0.033 0.000 1.245 349 Y HN 0.284 nan 8.280 nan 0.000 0.461 350 I N 2.489 123.176 120.570 0.196 0.000 2.410 350 I HA 0.694 4.865 4.170 0.001 0.000 0.286 350 I C -0.655 175.522 176.117 0.100 0.000 1.009 350 I CA -0.886 60.519 61.300 0.176 0.000 1.111 350 I CB 1.550 39.666 38.000 0.192 0.000 1.262 350 I HN 0.681 nan 8.210 nan 0.000 0.443 351 A N 7.473 130.334 122.820 0.068 0.000 2.304 351 A HA 0.855 5.175 4.320 0.001 0.000 0.314 351 A C -0.809 176.776 177.584 0.002 0.000 1.187 351 A CA -0.405 51.645 52.037 0.022 0.000 0.810 351 A CB 0.592 19.594 19.000 0.003 0.000 1.183 351 A HN 0.598 nan 8.150 nan 0.000 0.487 352 I N 2.189 122.746 120.570 -0.021 0.000 2.362 352 I HA 0.545 4.715 4.170 0.001 0.000 0.289 352 I C 0.566 176.665 176.117 -0.030 0.000 0.994 352 I CA -0.037 61.245 61.300 -0.031 0.000 1.158 352 I CB 1.866 39.833 38.000 -0.055 0.000 1.315 352 I HN 0.649 nan 8.210 nan 0.000 0.451 353 A N 4.937 127.745 122.820 -0.019 0.000 2.292 353 A HA 0.879 5.200 4.320 0.001 0.000 0.319 353 A C -0.095 177.493 177.584 0.006 0.000 1.206 353 A CA -0.320 51.714 52.037 -0.005 0.000 0.835 353 A CB 0.703 19.693 19.000 -0.017 0.000 1.164 353 A HN 0.732 nan 8.150 nan 0.000 0.505 354 S N 1.013 116.738 115.700 0.042 0.000 2.564 354 S HA 0.909 5.380 4.470 0.001 0.000 0.274 354 S C -0.512 174.160 174.600 0.120 0.000 1.124 354 S CA -0.210 58.021 58.200 0.053 0.000 0.869 354 S CB 1.950 65.157 63.200 0.012 0.000 1.105 354 S HN 1.499 nan 8.310 nan 0.000 0.472 355 T N 0.227 114.833 114.554 0.087 0.000 2.700 355 T HA 0.527 4.877 4.350 0.001 0.000 0.307 355 T C -1.426 173.313 174.700 0.065 0.000 1.580 355 T CA -0.435 61.730 62.100 0.109 0.000 0.992 355 T CB 1.320 70.225 68.868 0.061 0.000 1.577 355 T HN 0.816 nan 8.240 nan 0.000 0.496 356 T N 2.158 116.752 114.554 0.066 0.000 2.817 356 T HA 0.483 4.833 4.350 0.001 0.000 0.293 356 T C 0.156 174.870 174.700 0.024 0.000 0.964 356 T CA -0.392 61.730 62.100 0.038 0.000 1.085 356 T CB 0.866 69.760 68.868 0.044 0.000 0.921 356 T HN 0.513 nan 8.240 nan 0.000 0.502 357 V N 4.170 124.090 119.914 0.011 0.000 2.529 357 V HA 0.080 4.201 4.120 0.001 0.000 0.292 357 V C 1.098 177.195 176.094 0.005 0.000 1.028 357 V CA 0.532 62.835 62.300 0.006 0.000 1.074 357 V CB 0.423 32.247 31.823 0.001 0.000 0.958 357 V HN 0.968 nan 8.190 nan 0.000 0.481 358 E N 1.608 121.811 120.200 0.005 0.000 2.508 358 E HA 0.103 4.454 4.350 0.001 0.000 0.217 358 E C 0.681 177.283 176.600 0.003 0.000 0.896 358 E CA 0.378 56.781 56.400 0.006 0.000 1.118 358 E CB 1.253 30.958 29.700 0.008 0.000 1.133 358 E HN 0.863 nan 8.360 nan 0.000 0.526 359 T N -1.429 113.126 114.554 0.002 0.000 2.807 359 T HA 0.196 4.547 4.350 0.001 0.000 0.277 359 T C 0.990 175.690 174.700 0.001 0.000 1.006 359 T CA -0.290 61.811 62.100 0.001 0.000 1.006 359 T CB 1.487 70.355 68.868 -0.000 0.000 1.274 359 T HN -0.077 nan 8.240 nan 0.000 0.569 360 T N -1.793 112.762 114.554 0.001 0.000 3.235 360 T HA 0.232 4.582 4.350 0.001 0.000 0.251 360 T C 0.049 174.750 174.700 0.001 0.000 1.060 360 T CA -0.082 62.019 62.100 0.002 0.000 0.949 360 T CB -0.457 68.412 68.868 0.002 0.000 1.020 360 T HN 0.659 nan 8.240 nan 0.000 0.564 361 D N 1.462 121.863 120.400 0.000 0.000 2.846 361 D HA 0.233 4.874 4.640 0.001 0.000 0.279 361 D C -1.809 174.490 176.300 -0.002 0.000 1.222 361 D CA -1.989 52.011 54.000 -0.001 0.000 0.769 361 D CB 1.495 42.294 40.800 -0.002 0.000 1.299 361 D HN 0.014 nan 8.370 nan 0.000 0.537 362 P HA -0.192 nan 4.420 nan 0.000 0.217 362 P C 1.202 178.500 177.300 -0.003 0.000 1.148 362 P CA 0.941 64.042 63.100 0.001 0.000 0.834 362 P CB 0.603 32.307 31.700 0.006 0.000 0.783 363 E N -0.081 120.116 120.200 -0.004 0.000 2.274 363 E HA -0.133 4.217 4.350 0.001 0.000 0.194 363 E C 2.216 178.806 176.600 -0.016 0.000 0.996 363 E CA 0.557 56.951 56.400 -0.010 0.000 0.840 363 E CB -0.096 29.598 29.700 -0.011 0.000 0.772 363 E HN 0.154 nan 8.360 nan 0.000 0.491 364 K N 0.658 121.050 120.400 -0.013 0.000 2.167 364 K HA -0.119 4.202 4.320 0.001 0.000 0.203 364 K C 1.612 178.201 176.600 -0.020 0.000 1.052 364 K CA 0.967 57.245 56.287 -0.016 0.000 0.956 364 K CB 0.161 32.654 32.500 -0.011 0.000 0.735 364 K HN 0.086 nan 8.250 nan 0.000 0.451 365 E N 0.145 120.335 120.200 -0.017 0.000 2.209 365 E HA -0.146 4.204 4.350 0.001 0.000 0.196 365 E C 1.402 177.982 176.600 -0.034 0.000 0.993 365 E CA 1.132 57.519 56.400 -0.022 0.000 0.819 365 E CB 0.177 29.869 29.700 -0.014 0.000 0.745 365 E HN 0.110 nan 8.360 nan 0.000 0.477 366 V N 1.473 121.367 119.914 -0.032 0.000 3.649 366 V HA -0.051 4.070 4.120 0.001 0.000 0.275 366 V C 1.768 177.833 176.094 -0.050 0.000 1.281 366 V CA 0.448 62.723 62.300 -0.042 0.000 1.143 366 V CB -0.172 31.632 31.823 -0.031 0.000 0.892 366 V HN 0.117 nan 8.190 nan 0.000 0.441 367 E N 0.993 121.167 120.200 -0.043 0.000 2.097 367 E HA -0.201 4.150 4.350 0.001 0.000 0.196 367 E C -0.014 176.557 176.600 -0.049 0.000 1.000 367 E CA 1.796 58.172 56.400 -0.039 0.000 0.804 367 E CB -1.421 28.262 29.700 -0.028 0.000 0.740 367 E HN 0.474 nan 8.360 nan 0.000 0.454 368 P HA -0.180 nan 4.420 nan 0.000 0.216 368 P C 1.240 178.469 177.300 -0.118 0.000 1.157 368 P CA 2.369 65.402 63.100 -0.111 0.000 0.880 368 P CB -0.099 31.473 31.700 -0.214 0.000 0.791 369 A N -0.897 121.848 122.820 -0.124 0.000 1.872 369 A HA -0.117 4.203 4.320 0.001 0.000 0.214 369 A C 2.188 179.742 177.584 -0.049 0.000 1.187 369 A CA 1.230 53.211 52.037 -0.093 0.000 0.614 369 A CB -1.567 17.383 19.000 -0.084 0.000 0.826 369 A HN 0.089 nan 8.150 nan 0.000 0.442 370 L N -0.223 120.974 121.223 -0.044 0.000 2.191 370 L HA -0.197 4.144 4.340 0.001 0.000 0.212 370 L C 2.447 179.305 176.870 -0.021 0.000 1.103 370 L CA 1.292 56.113 54.840 -0.032 0.000 0.769 370 L CB -0.705 41.332 42.059 -0.036 0.000 0.908 370 L HN 0.495 nan 8.230 nan 0.000 0.438 371 E N 0.403 120.593 120.200 -0.018 0.000 2.153 371 E HA -0.186 4.165 4.350 0.001 0.000 0.194 371 E C 2.284 178.882 176.600 -0.005 0.000 0.988 371 E CA 0.964 57.359 56.400 -0.008 0.000 0.811 371 E CB -0.126 29.576 29.700 0.004 0.000 0.746 371 E HN 0.549 nan 8.360 nan 0.000 0.466 372 L N 0.431 121.652 121.223 -0.003 0.000 2.362 372 L HA -0.126 4.215 4.340 0.001 0.000 0.219 372 L C 2.060 178.924 176.870 -0.011 0.000 1.134 372 L CA 0.733 55.567 54.840 -0.010 0.000 0.807 372 L CB -0.195 41.859 42.059 -0.008 0.000 0.927 372 L HN 0.138 nan 8.230 nan 0.000 0.447 373 L N -2.701 118.526 121.223 0.007 0.000 2.609 373 L HA 0.130 4.471 4.340 0.001 0.000 0.230 373 L C 1.785 178.715 176.870 0.099 0.000 1.087 373 L CA -0.262 54.609 54.840 0.053 0.000 0.874 373 L CB -0.143 41.923 42.059 0.012 0.000 1.114 373 L HN -0.034 nan 8.230 nan 0.000 0.488 374 E N 0.700 120.922 120.200 0.038 0.000 3.044 374 E HA -0.252 4.099 4.350 0.001 0.000 0.196 374 E C -1.361 175.274 176.600 0.058 0.000 0.925 374 E CA 1.991 58.407 56.400 0.027 0.000 1.720 374 E CB -2.370 27.326 29.700 -0.008 0.000 1.674 374 E HN 0.275 nan 8.360 nan 0.000 0.402 375 P HA 0.119 nan 4.420 nan 0.000 0.266 375 P C -0.471 176.939 177.300 0.183 0.000 1.419 375 P CA 0.500 63.673 63.100 0.121 0.000 1.112 375 P CB -0.297 31.460 31.700 0.095 0.000 1.438 376 I N 2.516 123.127 120.570 0.068 0.000 2.336 376 I HA 0.169 4.340 4.170 0.001 0.000 0.292 376 I C 1.070 177.184 176.117 -0.005 0.000 0.991 376 I CA -0.467 60.842 61.300 0.015 0.000 1.227 376 I CB 1.617 39.599 38.000 -0.031 0.000 1.366 376 I HN 0.115 nan 8.210 nan 0.000 0.466 377 D N 3.055 123.455 120.400 -0.000 0.000 2.097 377 D HA -0.103 4.537 4.640 0.001 0.000 0.197 377 D C 0.588 176.850 176.300 -0.064 0.000 0.984 377 D CA 1.589 55.592 54.000 0.004 0.000 0.826 377 D CB 0.202 41.036 40.800 0.057 0.000 0.973 377 D HN 0.451 nan 8.370 nan 0.000 0.460 378 Q N -0.491 119.221 119.800 -0.147 0.000 2.320 378 Q HA 0.377 4.717 4.340 0.001 0.000 0.272 378 Q C -1.797 173.878 176.000 -0.541 0.000 1.023 378 Q CA -0.563 55.028 55.803 -0.354 0.000 0.855 378 Q CB 1.868 30.372 28.738 -0.390 0.000 1.367 378 Q HN -0.252 nan 8.270 nan 0.000 0.406 379 K N 2.247 122.245 120.400 -0.669 0.000 2.221 379 K HA 0.665 4.986 4.320 0.001 0.000 0.258 379 K C -1.397 174.629 176.600 -0.958 0.000 0.944 379 K CA -0.412 55.500 56.287 -0.624 0.000 0.823 379 K CB 1.057 33.358 32.500 -0.333 0.000 1.113 379 K HN 0.467 nan 8.250 nan 0.000 0.431 380 F N 2.392 122.101 119.950 -0.402 0.000 2.500 380 F HA 0.281 4.809 4.527 0.001 0.000 0.349 380 F C -0.403 175.089 175.800 -0.512 0.000 1.127 380 F CA -0.983 56.583 58.000 -0.725 0.000 0.998 380 F CB 1.251 39.500 39.000 -1.252 0.000 1.237 380 F HN 0.037 nan 8.300 nan 0.000 0.439 381 V N 2.993 122.833 119.914 -0.124 0.000 2.546 381 V HA 0.789 4.909 4.120 0.001 0.000 0.284 381 V C 0.076 176.298 176.094 0.213 0.000 1.050 381 V CA -0.596 61.720 62.300 0.027 0.000 0.981 381 V CB 1.183 33.026 31.823 0.032 0.000 0.990 381 V HN 0.831 nan 8.190 nan 0.000 0.474 382 A N 6.333 129.258 122.820 0.175 0.000 2.414 382 A HA 0.796 5.116 4.320 0.001 0.000 0.286 382 A C -0.941 176.710 177.584 0.112 0.000 1.073 382 A CA -0.452 51.715 52.037 0.216 0.000 0.727 382 A CB 0.864 20.040 19.000 0.293 0.000 1.215 382 A HN 0.721 nan 8.150 nan 0.000 0.430 383 I N 1.940 122.563 120.570 0.088 0.000 2.377 383 I HA 0.481 4.651 4.170 0.001 0.000 0.293 383 I C 0.049 176.194 176.117 0.047 0.000 0.987 383 I CA -0.294 61.038 61.300 0.053 0.000 1.185 383 I CB 2.069 40.094 38.000 0.040 0.000 1.341 383 I HN 0.553 nan 8.210 nan 0.000 0.455 384 S N 4.069 119.790 115.700 0.035 0.000 2.542 384 S HA 0.421 4.892 4.470 0.001 0.000 0.293 384 S C -0.986 173.611 174.600 -0.004 0.000 1.089 384 S CA -0.930 57.290 58.200 0.034 0.000 0.961 384 S CB 1.973 65.204 63.200 0.051 0.000 1.062 384 S HN 0.457 nan 8.310 nan 0.000 0.483 385 D N 1.553 121.944 120.400 -0.014 0.000 2.225 385 D HA 0.444 5.085 4.640 0.001 0.000 0.249 385 D C -0.576 175.572 176.300 -0.253 0.000 1.052 385 D CA -0.211 53.696 54.000 -0.155 0.000 0.909 385 D CB 1.105 41.799 40.800 -0.176 0.000 1.186 385 D HN 0.292 nan 8.370 nan 0.000 0.431 386 L N 1.864 122.852 121.223 -0.393 0.000 2.322 386 L HA 0.404 4.744 4.340 0.001 0.000 0.281 386 L C -0.918 175.631 176.870 -0.535 0.000 1.014 386 L CA -0.843 53.813 54.840 -0.307 0.000 0.815 386 L CB 0.798 42.761 42.059 -0.159 0.000 1.247 386 L HN 0.247 nan 8.230 nan 0.000 0.421 387 Y N 0.786 121.075 120.300 -0.018 0.000 2.485 387 Y HA 0.497 5.048 4.550 0.001 0.000 0.345 387 Y C -0.195 175.690 175.900 -0.025 0.000 0.998 387 Y CA -0.957 57.133 58.100 -0.018 0.000 1.059 387 Y CB 2.135 40.585 38.460 -0.016 0.000 1.234 387 Y HN 0.526 nan 8.280 nan 0.000 0.461 388 E N 2.716 122.997 120.200 0.136 0.000 2.293 388 E HA 0.498 4.848 4.350 0.001 0.000 0.270 388 E C -3.183 173.462 176.600 0.075 0.000 0.879 388 E CA -2.724 53.719 56.400 0.073 0.000 0.756 388 E CB 2.623 32.345 29.700 0.037 0.000 1.208 388 E HN 0.154 nan 8.360 nan 0.000 0.428 389 P HA 0.066 nan 4.420 nan 0.000 0.269 389 P C 0.089 177.408 177.300 0.031 0.000 1.209 389 P CA -0.071 63.051 63.100 0.037 0.000 0.776 389 P CB 1.338 33.057 31.700 0.031 0.000 0.876 390 I N -0.120 120.461 120.570 0.020 0.000 3.265 390 I HA 0.062 4.233 4.170 0.001 0.000 0.282 390 I C 0.924 177.043 176.117 0.004 0.000 1.207 390 I CA 0.653 61.961 61.300 0.014 0.000 1.449 390 I CB 0.078 38.083 38.000 0.009 0.000 1.121 390 I HN 0.310 nan 8.210 nan 0.000 0.442 391 D N 0.755 121.150 120.400 -0.007 0.000 2.193 391 D HA 0.017 4.658 4.640 0.001 0.000 0.244 391 D C 0.381 176.674 176.300 -0.013 0.000 1.064 391 D CA -0.208 53.777 54.000 -0.025 0.000 0.845 391 D CB 1.419 42.184 40.800 -0.058 0.000 1.148 391 D HN 0.170 nan 8.370 nan 0.000 0.464 392 D N 2.510 122.910 120.400 0.001 0.000 2.333 392 D HA 0.057 4.697 4.640 0.001 0.000 0.208 392 D C 1.226 177.569 176.300 0.072 0.000 0.984 392 D CA 0.779 54.809 54.000 0.051 0.000 0.873 392 D CB 0.270 41.109 40.800 0.065 0.000 0.935 392 D HN 0.670 nan 8.370 nan 0.000 0.521 393 G N 0.640 109.385 108.800 -0.092 0.000 2.195 393 G HA2 -0.258 3.703 3.960 0.001 0.000 0.224 393 G HA3 -0.258 3.703 3.960 0.001 0.000 0.224 393 G C 0.357 175.158 174.900 -0.166 0.000 0.990 393 G CA 0.353 45.212 45.100 -0.403 0.000 0.639 393 G HN 0.776 nan 8.290 nan 0.000 0.514 394 S N 0.295 116.004 115.700 0.016 0.000 2.576 394 S HA 0.633 5.104 4.470 0.001 0.000 0.276 394 S C 1.004 175.587 174.600 -0.028 0.000 1.339 394 S CA 1.097 59.322 58.200 0.043 0.000 1.039 394 S CB 1.740 64.970 63.200 0.049 0.000 0.902 394 S HN 1.102 nan 8.310 nan 0.000 0.516 395 E N 0.333 120.522 120.200 -0.018 0.000 4.079 395 E HA -0.328 4.022 4.350 0.001 0.000 0.188 395 E C 1.561 178.114 176.600 -0.078 0.000 1.200 395 E CA 1.602 57.979 56.400 -0.038 0.000 2.371 395 E CB -2.178 27.501 29.700 -0.035 0.000 1.792 395 E HN 0.918 nan 8.360 nan 0.000 0.412 396 S N 0.794 116.419 115.700 -0.125 0.000 2.382 396 S HA -0.233 4.237 4.470 0.001 0.000 0.228 396 S C 1.077 175.529 174.600 -0.246 0.000 1.027 396 S CA 1.708 59.806 58.200 -0.170 0.000 0.991 396 S CB 0.041 63.130 63.200 -0.186 0.000 0.823 396 S HN 0.398 nan 8.310 nan 0.000 0.469 397 Q N -0.712 118.843 119.800 -0.409 0.000 2.493 397 Q HA -0.112 4.229 4.340 0.001 0.000 0.260 397 Q C -1.043 174.492 176.000 -0.776 0.000 0.905 397 Q CA 0.747 56.216 55.803 -0.556 0.000 1.140 397 Q CB -2.483 26.173 28.738 -0.136 0.000 1.435 397 Q HN 0.582 nan 8.270 nan 0.000 0.581 398 V N 1.682 121.099 119.914 -0.829 0.000 2.334 398 V HA 0.439 4.560 4.120 0.001 0.000 0.281 398 V C -0.082 175.609 176.094 -0.672 0.000 1.016 398 V CA -0.267 61.710 62.300 -0.540 0.000 0.832 398 V CB 0.589 32.246 31.823 -0.278 0.000 0.999 398 V HN 0.141 nan 8.190 nan 0.000 0.439 399 F N 3.984 123.900 119.950 -0.056 0.000 2.308 399 F HA 0.451 4.979 4.527 0.001 0.000 0.370 399 F C 0.452 176.223 175.800 -0.049 0.000 1.100 399 F CA -0.455 57.516 58.000 -0.050 0.000 1.108 399 F CB 1.043 40.009 39.000 -0.057 0.000 1.293 399 F HN 0.463 nan 8.300 nan 0.000 0.478 400 C N 3.441 122.791 119.300 0.082 0.000 2.405 400 C HA 0.774 5.235 4.460 0.001 0.000 0.365 400 C C 0.615 175.635 174.990 0.049 0.000 1.233 400 C CA -0.312 58.733 59.018 0.044 0.000 2.230 400 C CB -0.060 27.690 27.740 0.017 0.000 2.443 400 C HN 0.944 nan 8.230 nan 0.000 0.556 401 S N 3.981 119.695 115.700 0.023 0.000 2.730 401 S HA 0.673 5.143 4.470 0.001 0.000 0.284 401 S C -0.227 174.354 174.600 -0.032 0.000 1.153 401 S CA -0.620 57.576 58.200 -0.007 0.000 0.995 401 S CB 0.521 63.702 63.200 -0.032 0.000 1.058 401 S HN 0.934 nan 8.310 nan 0.000 0.552 402 C N 1.346 120.599 119.300 -0.078 0.000 2.351 402 C HA 0.716 5.176 4.460 0.001 0.000 0.359 402 C C 1.100 175.963 174.990 -0.212 0.000 1.193 402 C CA -0.554 58.412 59.018 -0.087 0.000 2.270 402 C CB 1.043 28.743 27.740 -0.066 0.000 2.369 402 C HN 0.967 nan 8.230 nan 0.000 0.553 403 S N 0.071 115.689 115.700 -0.137 0.000 2.589 403 S HA 0.232 4.703 4.470 0.001 0.000 0.265 403 S C -0.870 173.574 174.600 -0.261 0.000 1.342 403 S CA -0.163 57.929 58.200 -0.181 0.000 1.005 403 S CB 0.062 63.249 63.200 -0.023 0.000 0.909 403 S HN 0.555 nan 8.310 nan 0.000 0.555 404 Y N 1.894 122.199 120.300 0.009 0.000 2.359 404 Y HA 0.205 4.755 4.550 0.001 0.000 0.334 404 Y C 0.921 176.778 175.900 -0.072 0.000 1.058 404 Y CA -1.060 57.017 58.100 -0.039 0.000 1.244 404 Y CB 0.147 38.578 38.460 -0.048 0.000 1.187 404 Y HN 0.633 nan 8.280 nan 0.000 0.510 405 D N 1.050 121.465 120.400 0.024 0.000 2.414 405 D HA 0.275 4.916 4.640 0.001 0.000 0.259 405 D C 0.912 177.146 176.300 -0.109 0.000 1.269 405 D CA -0.277 53.696 54.000 -0.045 0.000 1.028 405 D CB 0.561 41.322 40.800 -0.064 0.000 1.093 405 D HN 0.473 nan 8.370 nan 0.000 0.545 406 A N -0.849 121.895 122.820 -0.126 0.000 2.209 406 A HA 0.107 4.428 4.320 0.001 0.000 0.212 406 A C 1.157 178.441 177.584 -0.500 0.000 1.158 406 A CA 0.860 52.791 52.037 -0.176 0.000 0.742 406 A CB -1.367 17.623 19.000 -0.016 0.000 0.790 406 A HN 0.725 nan 8.150 nan 0.000 0.472 407 T N -1.666 112.460 114.554 -0.713 0.000 2.932 407 T HA 0.255 4.605 4.350 0.001 0.000 0.312 407 T C 0.675 174.836 174.700 -0.898 0.000 1.071 407 T CA 0.572 61.929 62.100 -1.238 0.000 1.128 407 T CB 0.684 68.965 68.868 -0.978 0.000 0.984 407 T HN 0.418 nan 8.240 nan 0.000 0.549 408 T N -0.469 113.597 114.554 -0.813 0.000 3.251 408 T HA 0.240 4.591 4.350 0.001 0.000 0.259 408 T C 0.373 174.838 174.700 -0.391 0.000 0.998 408 T CA -0.650 61.143 62.100 -0.512 0.000 0.905 408 T CB -0.900 67.766 68.868 -0.336 0.000 1.067 408 T HN 0.981 nan 8.240 nan 0.000 0.569 409 H N -2.058 116.823 119.070 -0.315 0.000 2.990 409 H HA 0.384 4.940 4.556 0.001 0.000 0.343 409 H C -0.886 174.350 175.328 -0.154 0.000 1.270 409 H CA -1.409 54.566 56.048 -0.123 0.000 1.118 409 H CB 0.408 30.225 29.762 0.092 0.000 1.861 409 H HN -0.025 nan 8.280 nan 0.000 0.544 410 F N 1.292 121.351 119.950 0.182 0.000 2.797 410 F HA -0.064 4.463 4.527 0.001 0.000 0.302 410 F C 2.422 178.299 175.800 0.128 0.000 1.130 410 F CA 0.445 58.519 58.000 0.123 0.000 1.387 410 F CB 0.169 39.254 39.000 0.143 0.000 1.107 410 F HN 0.613 nan 8.300 nan 0.000 0.577 411 E N 0.564 120.955 120.200 0.318 0.000 2.055 411 E HA -0.311 4.039 4.350 0.001 0.000 0.209 411 E C 1.857 178.548 176.600 0.152 0.000 1.036 411 E CA 2.596 59.139 56.400 0.238 0.000 0.849 411 E CB -1.587 28.282 29.700 0.281 0.000 0.767 411 E HN 0.406 nan 8.360 nan 0.000 0.461 412 T N -1.944 112.662 114.554 0.086 0.000 2.915 412 T HA -0.042 4.308 4.350 0.001 0.000 0.269 412 T C 2.067 176.826 174.700 0.098 0.000 1.071 412 T CA 1.766 63.905 62.100 0.065 0.000 1.132 412 T CB -0.775 68.099 68.868 0.010 0.000 0.878 412 T HN 0.195 nan 8.240 nan 0.000 0.479 413 T N 0.917 115.566 114.554 0.157 0.000 2.777 413 T HA -0.083 4.267 4.350 0.001 0.000 0.266 413 T C 2.252 177.082 174.700 0.217 0.000 1.040 413 T CA 1.131 63.379 62.100 0.247 0.000 1.141 413 T CB -0.913 68.227 68.868 0.453 0.000 0.868 413 T HN 0.597 nan 8.240 nan 0.000 0.444 414 C N 2.292 121.724 119.300 0.221 0.000 2.425 414 C HA -0.073 4.388 4.460 0.001 0.000 0.277 414 C C 2.605 177.655 174.990 0.100 0.000 1.280 414 C CA 0.668 59.775 59.018 0.148 0.000 1.744 414 C CB -1.457 26.373 27.740 0.151 0.000 1.989 414 C HN 0.473 nan 8.230 nan 0.000 0.491 415 N N 1.093 119.854 118.700 0.101 0.000 2.104 415 N HA -0.136 4.605 4.740 0.001 0.000 0.190 415 N C 1.395 176.946 175.510 0.067 0.000 1.024 415 N CA 1.890 54.988 53.050 0.079 0.000 0.853 415 N CB -0.760 37.772 38.487 0.076 0.000 1.008 415 N HN 0.633 nan 8.380 nan 0.000 0.424 416 D N 0.862 121.301 120.400 0.066 0.000 2.097 416 D HA -0.011 4.630 4.640 0.001 0.000 0.195 416 D C 2.087 178.414 176.300 0.044 0.000 0.989 416 D CA 0.599 54.628 54.000 0.048 0.000 0.827 416 D CB -0.182 40.638 40.800 0.033 0.000 0.966 416 D HN 0.189 nan 8.370 nan 0.000 0.456 417 I N 0.276 120.874 120.570 0.046 0.000 2.208 417 I HA -0.286 3.885 4.170 0.001 0.000 0.245 417 I C 2.403 178.528 176.117 0.014 0.000 1.097 417 I CA 1.219 62.529 61.300 0.016 0.000 1.363 417 I CB -0.184 37.811 38.000 -0.007 0.000 1.051 417 I HN 0.004 nan 8.210 nan 0.000 0.413 418 K N 0.163 120.578 120.400 0.026 0.000 2.057 418 K HA -0.225 4.096 4.320 0.001 0.000 0.206 418 K C 1.825 178.481 176.600 0.094 0.000 1.050 418 K CA 1.772 58.094 56.287 0.058 0.000 0.935 418 K CB -0.257 32.287 32.500 0.073 0.000 0.715 418 K HN 0.226 nan 8.250 nan 0.000 0.439 419 D N 1.161 121.602 120.400 0.069 0.000 2.092 419 D HA -0.143 4.498 4.640 0.001 0.000 0.193 419 D C 1.736 178.061 176.300 0.041 0.000 0.994 419 D CA 1.207 55.244 54.000 0.062 0.000 0.828 419 D CB -0.052 40.782 40.800 0.056 0.000 0.963 419 D HN 0.093 nan 8.370 nan 0.000 0.450 420 I N -0.482 120.104 120.570 0.027 0.000 2.163 420 I HA -0.281 3.890 4.170 0.001 0.000 0.243 420 I C 2.167 178.201 176.117 -0.139 0.000 1.085 420 I CA 1.100 62.377 61.300 -0.038 0.000 1.347 420 I CB -0.456 37.533 38.000 -0.018 0.000 1.044 420 I HN 0.117 nan 8.210 nan 0.000 0.408 421 Y N 1.806 122.014 120.300 -0.155 0.000 2.207 421 Y HA -0.302 4.249 4.550 0.001 0.000 0.287 421 Y C 2.624 178.443 175.900 -0.135 0.000 1.156 421 Y CA 1.807 59.809 58.100 -0.164 0.000 1.182 421 Y CB -0.149 38.236 38.460 -0.125 0.000 0.979 421 Y HN -0.005 nan 8.280 nan 0.000 0.521 422 K N 0.252 120.690 120.400 0.063 0.000 2.026 422 K HA -0.205 4.116 4.320 0.001 0.000 0.208 422 K C 2.205 178.744 176.600 -0.102 0.000 1.048 422 K CA 1.669 57.972 56.287 0.027 0.000 0.929 422 K CB -0.151 32.394 32.500 0.076 0.000 0.713 422 K HN 0.331 nan 8.250 nan 0.000 0.439 423 R N -0.014 120.414 120.500 -0.120 0.000 2.096 423 R HA -0.103 4.237 4.340 0.001 0.000 0.235 423 R C 2.469 178.572 176.300 -0.328 0.000 1.127 423 R CA 1.749 57.784 56.100 -0.108 0.000 0.968 423 R CB -0.249 30.072 30.300 0.035 0.000 0.861 423 R HN 0.295 nan 8.270 nan 0.000 0.440 424 M N -0.130 119.046 119.600 -0.706 0.000 2.073 424 M HA -0.068 4.412 4.480 0.001 0.000 0.259 424 M C 2.484 178.508 176.300 -0.460 0.000 1.079 424 M CA 1.827 56.618 55.300 -0.849 0.000 1.131 424 M CB -0.261 31.778 32.600 -0.934 0.000 1.316 424 M HN 0.210 nan 8.290 nan 0.000 0.415 425 A N -0.502 121.998 122.820 -0.535 0.000 2.119 425 A HA 0.270 4.590 4.320 0.001 0.000 0.216 425 A C 1.668 179.141 177.584 -0.186 0.000 1.152 425 A CA 1.042 52.847 52.037 -0.386 0.000 0.708 425 A CB -0.850 17.796 19.000 -0.590 0.000 0.805 425 A HN 0.744 nan 8.150 nan 0.000 0.460 426 G N -0.780 107.929 108.800 -0.152 0.000 2.147 426 G HA2 -0.115 3.845 3.960 0.001 0.000 0.244 426 G HA3 -0.115 3.845 3.960 0.001 0.000 0.244 426 G C 0.251 175.144 174.900 -0.012 0.000 1.005 426 G CA 1.037 46.104 45.100 -0.056 0.000 0.713 426 G HN 1.960 nan 8.290 nan 0.000 0.515 427 S N -1.837 113.870 115.700 0.012 0.000 2.615 427 S HA 0.902 5.372 4.470 0.001 0.000 0.269 427 S C -0.210 174.484 174.600 0.155 0.000 1.161 427 S CA 0.246 58.488 58.200 0.070 0.000 0.817 427 S CB 1.604 64.847 63.200 0.072 0.000 1.131 427 S HN 1.935 nan 8.310 nan 0.000 0.467 428 A N 0.931 123.833 122.820 0.137 0.000 2.316 428 A HA 0.652 4.973 4.320 0.001 0.000 0.284 428 A C -0.343 177.341 177.584 0.167 0.000 1.115 428 A CA -0.532 51.604 52.037 0.164 0.000 0.812 428 A CB -0.181 18.868 19.000 0.080 0.000 1.064 428 A HN 1.185 nan 8.150 nan 0.000 0.489 429 F N 2.293 122.217 119.950 -0.042 0.000 2.518 429 F HA 0.249 4.776 4.527 0.001 0.000 0.375 429 F C 0.218 175.880 175.800 -0.230 0.000 1.097 429 F CA -0.028 57.767 58.000 -0.341 0.000 1.108 429 F CB -0.258 38.411 39.000 -0.551 0.000 1.078 429 F HN 0.714 nan 8.300 nan 0.000 0.564 430 D N 0.000 119.990 120.400 -0.683 0.000 6.856 430 D HA 0.000 4.641 4.640 0.001 0.000 0.175 430 D CA 0.000 53.634 54.000 -0.610 0.000 0.868 430 D CB 0.000 40.624 40.800 -0.294 0.000 0.688 430 D HN 0.000 nan 8.370 nan 0.000 0.683