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 3ezw_1_E DATA FIRST_RESID 1 DATA SEQUENCE TEKKYIVALD QGTTSSRAVV MDHDANIISV SQREFEQIYP KPGWVEHDPM DATA SEQUENCE EIWATQSSTL VEVLAKADIS SDQIAAIGIT NQRETTIVWE KETGKPIYNA DATA SEQUENCE IVWQCRRTAE ICEHLKRDGL EDYIRSNTGL VIDPYFSGTK VKWILDHVEG DATA SEQUENCE SRERARRGEL LFGTVDTWLI WKMTQGRVHV TDYTNASRTM LFNIHTLDWD DATA SEQUENCE DKMLEVLDIP REMLPEVRRS SEVYGQTNXX XXXXXRIPIS GIAGDQQAAL DATA SEQUENCE FGQLCVKEGM AKNTYGTGCF MLMNTGEKAV KSENGLLTTI ACGPTGEVNY DATA SEQUENCE ALEGAVFMAG ASIQWLRDEM KLINDAYDSE YFATKVQNTN GVYVVPAFTG DATA SEQUENCE LGAPYWDPYA RGAIFGLTRG VNANHIIRAT LESIAYQTRD VLEAMQADSG DATA SEQUENCE IRLHALRVDG GAVANNFLMQ FQSDILGTRV ERPEVREVTA LGAAYLAGLA DATA SEQUENCE VGFWQNLDEL QEKAVIEREF RPGIETTERN YRYAGWKKAV KRAMAWEEH 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.698 174.700 -0.004 0.000 1.109 1 T CA 0.000 62.101 62.100 0.001 0.000 1.349 1 T CB 0.000 68.874 68.868 0.009 0.000 0.612 2 E N 1.411 121.605 120.200 -0.009 0.000 2.289 2 E HA 0.296 4.646 4.350 0.000 0.000 0.278 2 E C -0.978 175.608 176.600 -0.023 0.000 1.032 2 E CA -0.168 56.218 56.400 -0.023 0.000 0.854 2 E CB 0.590 30.266 29.700 -0.040 0.000 1.046 2 E HN 0.296 nan 8.360 nan 0.000 0.409 3 K N 4.388 124.780 120.400 -0.014 0.000 2.296 3 K HA 0.117 4.437 4.320 0.000 0.000 0.257 3 K C 0.559 177.178 176.600 0.031 0.000 1.088 3 K CA -0.171 56.116 56.287 0.000 0.000 0.980 3 K CB 0.580 33.084 32.500 0.006 0.000 1.430 3 K HN 0.393 nan 8.250 nan 0.000 0.441 4 K N 1.087 121.426 120.400 -0.102 0.000 2.358 4 K HA 0.096 4.417 4.320 0.000 0.000 0.200 4 K C -0.630 175.735 176.600 -0.392 0.000 1.030 4 K CA -0.021 56.128 56.287 -0.230 0.000 1.097 4 K CB 0.408 32.637 32.500 -0.451 0.000 0.862 4 K HN 0.216 nan 8.250 nan 0.000 0.534 5 Y N 0.442 120.739 120.300 -0.005 0.000 2.581 5 Y HA 0.484 5.034 4.550 0.000 0.000 0.345 5 Y C -0.252 175.405 175.900 -0.404 0.000 1.036 5 Y CA -1.521 56.508 58.100 -0.118 0.000 1.042 5 Y CB 1.451 39.891 38.460 -0.034 0.000 1.289 5 Y HN -0.177 nan 8.280 nan 0.000 0.471 6 I N 2.429 122.893 120.570 -0.177 0.000 2.530 6 I HA 0.459 4.629 4.170 0.000 0.000 0.297 6 I C -0.871 175.233 176.117 -0.022 0.000 1.011 6 I CA -0.977 60.190 61.300 -0.221 0.000 1.107 6 I CB 1.894 39.755 38.000 -0.231 0.000 1.285 6 I HN 0.308 nan 8.210 nan 0.000 0.436 7 V N 4.682 124.581 119.914 -0.025 0.000 2.417 7 V HA 0.656 4.777 4.120 0.000 0.000 0.291 7 V C 0.255 176.359 176.094 0.016 0.000 1.024 7 V CA -0.678 61.621 62.300 -0.002 0.000 0.861 7 V CB 1.638 33.450 31.823 -0.019 0.000 0.985 7 V HN 0.860 nan 8.190 nan 0.000 0.436 8 A N 6.278 129.111 122.820 0.022 0.000 2.288 8 A HA 0.850 5.170 4.320 0.000 0.000 0.320 8 A C -0.729 176.864 177.584 0.015 0.000 1.217 8 A CA -0.515 51.538 52.037 0.027 0.000 0.840 8 A CB 0.560 19.576 19.000 0.028 0.000 1.179 8 A HN 0.816 nan 8.150 nan 0.000 0.504 9 L N 2.278 123.511 121.223 0.017 0.000 2.282 9 L HA 0.423 4.763 4.340 0.000 0.000 0.288 9 L C -0.558 176.325 176.870 0.022 0.000 1.033 9 L CA -0.598 54.249 54.840 0.012 0.000 0.807 9 L CB 1.491 43.554 42.059 0.007 0.000 1.209 9 L HN 0.689 nan 8.230 nan 0.000 0.423 10 D N 3.158 123.574 120.400 0.026 0.000 2.446 10 D HA 0.054 4.694 4.640 0.000 0.000 0.251 10 D C -0.525 175.811 176.300 0.060 0.000 1.137 10 D CA -0.406 53.618 54.000 0.040 0.000 0.890 10 D CB 1.049 41.872 40.800 0.038 0.000 1.071 10 D HN 0.250 nan 8.370 nan 0.000 0.528 11 Q N 2.802 122.642 119.800 0.066 0.000 2.369 11 Q HA 0.441 4.782 4.340 0.000 0.000 0.247 11 Q C -0.100 175.992 176.000 0.154 0.000 1.083 11 Q CA -0.305 55.551 55.803 0.089 0.000 0.905 11 Q CB 0.860 29.640 28.738 0.070 0.000 1.305 11 Q HN 0.629 nan 8.270 nan 0.000 0.465 12 G N 1.995 110.925 108.800 0.218 0.000 2.557 12 G HA2 0.275 4.235 3.960 0.000 0.000 0.302 12 G HA3 0.275 4.235 3.960 0.000 0.000 0.302 12 G C 0.612 175.744 174.900 0.385 0.000 1.311 12 G CA -0.229 45.020 45.100 0.248 0.000 1.030 12 G HN 0.549 nan 8.290 nan 0.000 0.509 13 T N -0.444 114.341 114.554 0.384 0.000 2.867 13 T HA -0.072 4.278 4.350 0.000 0.000 0.268 13 T C 2.265 177.073 174.700 0.180 0.000 1.057 13 T CA 2.078 64.465 62.100 0.479 0.000 1.136 13 T CB -0.176 69.034 68.868 0.569 0.000 0.874 13 T HN 0.708 nan 8.240 nan 0.000 0.466 14 T N -1.401 113.153 114.554 0.000 0.000 3.004 14 T HA 0.343 4.693 4.350 0.000 0.000 0.266 14 T C 0.491 174.919 174.700 -0.454 0.000 0.986 14 T CA -0.042 61.819 62.100 -0.398 0.000 0.902 14 T CB 0.281 69.051 68.868 -0.163 0.000 1.118 14 T HN 0.354 nan 8.240 nan 0.000 0.522 15 S N 0.240 115.945 115.700 0.009 0.000 2.556 15 S HA 0.703 5.173 4.470 0.000 0.000 0.271 15 S C -1.099 173.711 174.600 0.350 0.000 1.135 15 S CA -0.710 57.620 58.200 0.216 0.000 0.858 15 S CB 1.938 65.196 63.200 0.096 0.000 1.114 15 S HN 0.116 nan 8.310 nan 0.000 0.468 16 S N 1.468 117.338 115.700 0.283 0.000 2.480 16 S HA 0.582 5.053 4.470 0.000 0.000 0.286 16 S C -0.212 174.430 174.600 0.069 0.000 1.180 16 S CA -0.822 57.449 58.200 0.117 0.000 1.075 16 S CB 0.455 63.655 63.200 0.001 0.000 0.996 16 S HN 0.637 nan 8.310 nan 0.000 0.487 17 R N 1.262 121.793 120.500 0.051 0.000 2.711 17 R HA 0.803 5.144 4.340 0.000 0.000 0.284 17 R C -0.906 175.398 176.300 0.007 0.000 0.968 17 R CA -0.693 55.425 56.100 0.030 0.000 0.924 17 R CB 1.815 32.139 30.300 0.041 0.000 1.162 17 R HN 0.647 nan 8.270 nan 0.000 0.465 18 A N 1.817 124.634 122.820 -0.004 0.000 2.393 18 A HA 0.692 5.012 4.320 0.000 0.000 0.306 18 A C -1.197 176.380 177.584 -0.011 0.000 1.050 18 A CA -0.649 51.379 52.037 -0.015 0.000 0.724 18 A CB 1.680 20.658 19.000 -0.036 0.000 1.248 18 A HN 0.384 nan 8.150 nan 0.000 0.424 19 V N 2.190 122.101 119.914 -0.006 0.000 2.760 19 V HA 0.535 4.656 4.120 0.000 0.000 0.309 19 V C -0.590 175.504 176.094 0.001 0.000 1.077 19 V CA -0.591 61.709 62.300 -0.000 0.000 0.910 19 V CB 1.890 33.720 31.823 0.012 0.000 1.008 19 V HN 0.727 nan 8.190 nan 0.000 0.424 20 V N 5.410 125.319 119.914 -0.008 0.000 2.459 20 V HA 0.634 4.754 4.120 0.000 0.000 0.295 20 V C -0.211 175.918 176.094 0.059 0.000 1.029 20 V CA -0.363 61.931 62.300 -0.010 0.000 0.874 20 V CB 1.690 33.444 31.823 -0.115 0.000 0.985 20 V HN 0.880 nan 8.190 nan 0.000 0.438 21 M N 3.905 123.594 119.600 0.148 0.000 2.518 21 M HA 0.488 4.968 4.480 0.000 0.000 0.300 21 M C -0.854 175.693 176.300 0.413 0.000 1.175 21 M CA -0.579 54.875 55.300 0.257 0.000 0.890 21 M CB 2.333 35.104 32.600 0.285 0.000 1.710 21 M HN 0.867 nan 8.290 nan 0.000 0.453 22 D N -0.553 120.117 120.400 0.449 0.000 2.529 22 D HA 0.104 4.744 4.640 0.000 0.000 0.273 22 D C 0.717 177.355 176.300 0.564 0.000 1.197 22 D CA -0.101 54.178 54.000 0.466 0.000 1.070 22 D CB 0.220 41.229 40.800 0.348 0.000 1.134 22 D HN 0.688 nan 8.370 nan 0.000 0.590 23 H N -0.921 118.346 119.070 0.329 0.000 2.489 23 H HA -0.083 4.474 4.556 0.000 0.000 0.293 23 H C -0.047 175.541 175.328 0.433 0.000 1.066 23 H CA 1.087 57.214 56.048 0.131 0.000 1.305 23 H CB 0.365 29.924 29.762 -0.337 0.000 1.386 23 H HN 0.339 nan 8.280 nan 0.000 0.551 24 D N -0.016 120.591 120.400 0.345 0.000 2.339 24 D HA 0.163 4.803 4.640 0.000 0.000 0.217 24 D C 1.074 177.522 176.300 0.247 0.000 1.050 24 D CA 0.768 54.915 54.000 0.245 0.000 0.856 24 D CB 0.127 41.035 40.800 0.180 0.000 0.922 24 D HN 0.411 nan 8.370 nan 0.000 0.518 25 A N 0.662 123.718 122.820 0.393 0.000 2.872 25 A HA -0.241 4.079 4.320 0.000 0.000 0.273 25 A C 0.168 177.882 177.584 0.216 0.000 1.442 25 A CA 0.161 52.411 52.037 0.354 0.000 0.801 25 A CB -2.268 16.889 19.000 0.260 0.000 1.031 25 A HN 0.236 nan 8.150 nan 0.000 0.582 26 N N 0.372 119.199 118.700 0.211 0.000 2.518 26 N HA 0.331 5.072 4.740 0.000 0.000 0.266 26 N C 0.297 175.898 175.510 0.153 0.000 1.196 26 N CA -0.028 53.115 53.050 0.155 0.000 0.947 26 N CB 0.357 38.934 38.487 0.150 0.000 1.098 26 N HN 0.390 nan 8.380 nan 0.000 0.450 27 I N 3.696 124.329 120.570 0.105 0.000 2.436 27 I HA 0.014 4.184 4.170 0.000 0.000 0.289 27 I C 1.504 177.665 176.117 0.073 0.000 1.083 27 I CA -0.152 61.197 61.300 0.082 0.000 1.372 27 I CB 0.088 38.120 38.000 0.053 0.000 1.408 27 I HN 0.385 nan 8.210 nan 0.000 0.516 28 I N 3.331 123.940 120.570 0.065 0.000 2.628 28 I HA 0.061 4.231 4.170 0.000 0.000 0.255 28 I C 1.026 177.136 176.117 -0.012 0.000 1.119 28 I CA 0.893 62.213 61.300 0.032 0.000 1.448 28 I CB -0.181 37.824 38.000 0.007 0.000 1.133 28 I HN 0.537 nan 8.210 nan 0.000 0.438 29 S N -0.277 115.408 115.700 -0.026 0.000 2.533 29 S HA 0.678 5.148 4.470 0.000 0.000 0.271 29 S C -1.197 173.390 174.600 -0.022 0.000 1.143 29 S CA -0.400 57.779 58.200 -0.035 0.000 0.891 29 S CB 1.910 65.067 63.200 -0.072 0.000 1.105 29 S HN -0.155 nan 8.310 nan 0.000 0.468 30 V N 3.042 122.948 119.914 -0.014 0.000 2.638 30 V HA 0.699 4.819 4.120 0.000 0.000 0.306 30 V C -0.537 175.551 176.094 -0.010 0.000 1.052 30 V CA -0.604 61.692 62.300 -0.007 0.000 0.885 30 V CB 2.076 33.903 31.823 0.007 0.000 0.999 30 V HN 0.848 nan 8.190 nan 0.000 0.424 31 S N 3.438 119.131 115.700 -0.011 0.000 2.526 31 S HA 0.674 5.144 4.470 0.000 0.000 0.293 31 S C -0.911 173.690 174.600 0.001 0.000 1.092 31 S CA -0.636 57.558 58.200 -0.010 0.000 0.980 31 S CB 1.919 65.104 63.200 -0.025 0.000 1.048 31 S HN 0.792 nan 8.310 nan 0.000 0.483 32 Q N 1.763 121.568 119.800 0.009 0.000 2.323 32 Q HA 0.667 5.008 4.340 0.000 0.000 0.271 32 Q C -1.331 174.686 176.000 0.028 0.000 1.048 32 Q CA -0.829 54.989 55.803 0.026 0.000 0.792 32 Q CB 1.295 30.053 28.738 0.034 0.000 1.280 32 Q HN 0.474 nan 8.270 nan 0.000 0.441 33 R N 2.723 123.252 120.500 0.048 0.000 2.483 33 R HA 0.263 4.604 4.340 0.000 0.000 0.303 33 R C -1.098 175.272 176.300 0.117 0.000 0.987 33 R CA -0.354 55.780 56.100 0.056 0.000 0.881 33 R CB 1.042 31.360 30.300 0.030 0.000 1.177 33 R HN 0.588 nan 8.270 nan 0.000 0.451 34 E N 4.080 124.327 120.200 0.077 0.000 2.408 34 E HA 0.225 4.576 4.350 0.000 0.000 0.259 34 E C -0.224 176.453 176.600 0.130 0.000 1.110 34 E CA 0.083 56.510 56.400 0.044 0.000 0.929 34 E CB 0.538 30.223 29.700 -0.025 0.000 0.971 34 E HN 0.490 nan 8.360 nan 0.000 0.438 35 F N -2.555 117.361 119.950 -0.057 0.000 2.668 35 F HA 0.375 4.902 4.527 0.000 0.000 0.309 35 F C -0.289 175.455 175.800 -0.093 0.000 1.117 35 F CA -1.343 56.609 58.000 -0.081 0.000 0.951 35 F CB 1.019 39.955 39.000 -0.108 0.000 1.323 35 F HN 0.268 nan 8.300 nan 0.000 0.451 36 E N 1.978 122.182 120.200 0.005 0.000 2.366 36 E HA 0.074 4.424 4.350 0.000 0.000 0.266 36 E C -0.887 175.644 176.600 -0.113 0.000 1.015 36 E CA -0.384 55.975 56.400 -0.069 0.000 0.906 36 E CB 0.665 30.364 29.700 -0.000 0.000 0.979 36 E HN 0.478 nan 8.360 nan 0.000 0.443 37 Q N 4.118 123.789 119.800 -0.215 0.000 2.322 37 Q HA 0.295 4.635 4.340 0.000 0.000 0.256 37 Q C -0.289 175.371 176.000 -0.566 0.000 0.960 37 Q CA -0.201 55.409 55.803 -0.322 0.000 0.934 37 Q CB 0.834 29.335 28.738 -0.395 0.000 1.200 37 Q HN 0.509 nan 8.270 nan 0.000 0.435 38 I N 3.121 123.436 120.570 -0.424 0.000 2.331 38 I HA 0.156 4.326 4.170 0.000 0.000 0.292 38 I C -0.642 175.213 176.117 -0.436 0.000 0.998 38 I CA -0.681 60.411 61.300 -0.346 0.000 1.267 38 I CB 0.445 38.366 38.000 -0.131 0.000 1.386 38 I HN 0.371 nan 8.210 nan 0.000 0.476 39 Y N 7.218 127.527 120.300 0.014 0.000 2.842 39 Y HA 0.347 4.897 4.550 0.000 0.000 0.334 39 Y C -1.779 174.126 175.900 0.007 0.000 1.019 39 Y CA -2.299 55.809 58.100 0.014 0.000 1.258 39 Y CB 0.240 38.694 38.460 -0.010 0.000 1.106 39 Y HN 0.476 nan 8.280 nan 0.000 0.545 40 P HA -0.012 nan 4.420 nan 0.000 0.227 40 P C -0.394 176.849 177.300 -0.096 0.000 1.161 40 P CA 0.899 64.026 63.100 0.044 0.000 0.788 40 P CB 0.555 32.316 31.700 0.101 0.000 0.822 41 K N -2.425 117.874 120.400 -0.167 0.000 2.548 41 K HA 0.512 4.832 4.320 0.000 0.000 0.282 41 K C -3.358 173.140 176.600 -0.169 0.000 1.006 41 K CA -2.482 53.633 56.287 -0.287 0.000 0.892 41 K CB 0.494 32.618 32.500 -0.627 0.000 1.499 41 K HN -0.400 nan 8.250 nan 0.000 0.433 42 P HA -0.012 nan 4.420 nan 0.000 0.261 42 P C 0.604 177.912 177.300 0.013 0.000 1.183 42 P CA 1.704 64.763 63.100 -0.068 0.000 0.761 42 P CB 0.337 31.995 31.700 -0.071 0.000 0.785 43 G N 1.010 109.838 108.800 0.047 0.000 2.253 43 G HA2 -0.213 3.747 3.960 0.000 0.000 0.251 43 G HA3 -0.213 3.747 3.960 0.000 0.000 0.251 43 G C -0.459 174.581 174.900 0.233 0.000 0.998 43 G CA -0.584 44.578 45.100 0.103 0.000 0.621 43 G HN 0.351 nan 8.290 nan 0.000 0.524 44 W N 0.356 121.615 121.300 -0.068 0.000 2.315 44 W HA 0.665 5.325 4.660 0.000 0.000 0.316 44 W C 0.060 176.571 176.519 -0.013 0.000 1.211 44 W CA -0.945 56.351 57.345 -0.082 0.000 1.201 44 W CB 1.451 30.860 29.460 -0.086 0.000 1.184 44 W HN 0.205 nan 8.180 nan 0.000 0.544 45 V N 3.402 123.356 119.914 0.066 0.000 2.569 45 V HA 0.373 4.493 4.120 0.000 0.000 0.301 45 V C -0.424 175.557 176.094 -0.188 0.000 1.044 45 V CA -1.169 61.108 62.300 -0.038 0.000 0.874 45 V CB 1.504 33.252 31.823 -0.125 0.000 1.002 45 V HN 0.479 nan 8.190 nan 0.000 0.424 46 E N 2.274 122.359 120.200 -0.191 0.000 2.369 46 E HA 0.643 4.994 4.350 0.000 0.000 0.270 46 E C -1.400 175.144 176.600 -0.093 0.000 0.909 46 E CA -0.914 55.380 56.400 -0.177 0.000 0.775 46 E CB 2.840 32.485 29.700 -0.092 0.000 1.270 46 E HN 0.793 nan 8.360 nan 0.000 0.445 47 H N -0.058 118.985 119.070 -0.045 0.000 2.622 47 H HA 0.200 4.756 4.556 0.000 0.000 0.363 47 H C -1.139 174.170 175.328 -0.031 0.000 1.151 47 H CA -1.099 54.967 56.048 0.029 0.000 1.184 47 H CB 1.817 31.661 29.762 0.137 0.000 1.643 47 H HN 0.335 nan 8.280 nan 0.000 0.531 48 D N 2.981 123.456 120.400 0.125 0.000 2.339 48 D HA 0.095 4.735 4.640 0.000 0.000 0.241 48 D C -1.846 174.456 176.300 0.004 0.000 1.183 48 D CA -2.489 51.526 54.000 0.024 0.000 0.859 48 D CB 1.448 42.269 40.800 0.034 0.000 1.067 48 D HN 0.256 nan 8.370 nan 0.000 0.484 49 P HA -0.106 nan 4.420 nan 0.000 0.221 49 P C 1.420 178.883 177.300 0.272 0.000 1.145 49 P CA 0.924 63.927 63.100 -0.163 0.000 0.795 49 P CB 0.176 31.445 31.700 -0.718 0.000 0.775 50 M N -1.412 118.317 119.600 0.215 0.000 2.447 50 M HA -0.023 4.457 4.480 0.000 0.000 0.264 50 M C 1.958 178.384 176.300 0.210 0.000 1.095 50 M CA 1.244 56.735 55.300 0.319 0.000 1.125 50 M CB -1.221 31.510 32.600 0.219 0.000 1.389 50 M HN 0.076 nan 8.290 nan 0.000 0.459 51 E N 0.561 120.815 120.200 0.090 0.000 2.122 51 E HA -0.035 4.315 4.350 0.000 0.000 0.190 51 E C 2.051 178.550 176.600 -0.168 0.000 0.977 51 E CA 0.383 56.781 56.400 -0.004 0.000 0.820 51 E CB 0.239 29.957 29.700 0.030 0.000 0.770 51 E HN 0.383 nan 8.360 nan 0.000 0.462 52 I N 1.012 121.432 120.570 -0.250 0.000 2.118 52 I HA -0.312 3.858 4.170 0.000 0.000 0.241 52 I C 2.442 178.524 176.117 -0.058 0.000 1.070 52 I CA 1.481 62.550 61.300 -0.385 0.000 1.327 52 I CB -0.481 37.414 38.000 -0.176 0.000 1.034 52 I HN 0.461 nan 8.210 nan 0.000 0.405 53 W N 1.913 123.205 121.300 -0.014 0.000 2.358 53 W HA -0.239 4.421 4.660 0.000 0.000 0.303 53 W C 2.492 178.946 176.519 -0.108 0.000 1.208 53 W CA 1.428 58.719 57.345 -0.089 0.000 1.274 53 W CB -0.056 29.334 29.460 -0.117 0.000 1.138 53 W HN 0.148 nan 8.180 nan 0.000 0.515 54 A N 0.937 123.593 122.820 -0.273 0.000 1.898 54 A HA -0.238 4.082 4.320 0.000 0.000 0.216 54 A C 1.953 179.330 177.584 -0.344 0.000 1.181 54 A CA 2.884 54.681 52.037 -0.398 0.000 0.620 54 A CB -1.443 17.465 19.000 -0.153 0.000 0.819 54 A HN 0.441 nan 8.150 nan 0.000 0.442 55 T N -3.174 111.238 114.554 -0.237 0.000 2.942 55 T HA -0.108 4.242 4.350 0.000 0.000 0.265 55 T C 1.909 176.493 174.700 -0.192 0.000 1.062 55 T CA 1.499 63.497 62.100 -0.170 0.000 1.139 55 T CB -0.201 68.614 68.868 -0.089 0.000 0.883 55 T HN 0.346 nan 8.240 nan 0.000 0.468 56 Q N 1.733 121.387 119.800 -0.244 0.000 2.083 56 Q HA 0.016 4.356 4.340 0.000 0.000 0.198 56 Q C 2.456 178.260 176.000 -0.326 0.000 0.969 56 Q CA 1.838 57.512 55.803 -0.215 0.000 0.838 56 Q CB -0.531 28.128 28.738 -0.130 0.000 0.900 56 Q HN 0.651 nan 8.270 nan 0.000 0.436 57 S N -0.182 115.156 115.700 -0.603 0.000 2.383 57 S HA -0.158 4.312 4.470 0.000 0.000 0.227 57 S C 2.012 176.395 174.600 -0.363 0.000 1.026 57 S CA 1.046 58.872 58.200 -0.623 0.000 0.981 57 S CB -0.618 61.984 63.200 -0.997 0.000 0.818 57 S HN 0.610 nan 8.310 nan 0.000 0.472 58 S N 2.649 118.157 115.700 -0.319 0.000 2.368 58 S HA -0.179 4.291 4.470 0.000 0.000 0.225 58 S C 2.081 176.597 174.600 -0.140 0.000 1.030 58 S CA 1.748 59.829 58.200 -0.199 0.000 0.999 58 S CB -1.417 61.684 63.200 -0.166 0.000 0.844 58 S HN 0.708 nan 8.310 nan 0.000 0.459 59 T N 0.413 114.890 114.554 -0.128 0.000 2.904 59 T HA 0.073 4.423 4.350 0.000 0.000 0.267 59 T C 1.731 176.380 174.700 -0.085 0.000 1.059 59 T CA 0.947 62.996 62.100 -0.085 0.000 1.137 59 T CB -0.706 68.128 68.868 -0.057 0.000 0.879 59 T HN 0.286 nan 8.240 nan 0.000 0.467 60 L N 1.724 122.882 121.223 -0.108 0.000 1.989 60 L HA 0.029 4.369 4.340 0.000 0.000 0.211 60 L C 2.595 179.412 176.870 -0.087 0.000 1.071 60 L CA 1.479 56.264 54.840 -0.093 0.000 0.749 60 L CB -1.048 40.946 42.059 -0.109 0.000 0.890 60 L HN 0.161 nan 8.230 nan 0.000 0.431 61 V N -0.025 119.828 119.914 -0.101 0.000 2.332 61 V HA -0.329 3.791 4.120 0.000 0.000 0.248 61 V C 2.660 178.711 176.094 -0.072 0.000 1.055 61 V CA 2.126 64.374 62.300 -0.085 0.000 1.038 61 V CB -0.672 31.094 31.823 -0.095 0.000 0.651 61 V HN 0.635 nan 8.190 nan 0.000 0.450 62 E N -0.523 119.633 120.200 -0.073 0.000 2.106 62 E HA -0.192 4.159 4.350 0.000 0.000 0.192 62 E C 2.218 178.784 176.600 -0.056 0.000 0.984 62 E CA 1.391 57.755 56.400 -0.059 0.000 0.806 62 E CB -0.007 29.661 29.700 -0.054 0.000 0.750 62 E HN 0.386 nan 8.360 nan 0.000 0.458 63 V N 0.485 120.363 119.914 -0.061 0.000 2.719 63 V HA -0.121 3.999 4.120 0.000 0.000 0.252 63 V C 1.937 177.983 176.094 -0.080 0.000 1.065 63 V CA 1.019 63.282 62.300 -0.062 0.000 1.086 63 V CB -0.072 31.716 31.823 -0.058 0.000 0.700 63 V HN 0.292 nan 8.190 nan 0.000 0.467 64 L N -0.200 120.974 121.223 -0.081 0.000 2.102 64 L HA 0.068 4.408 4.340 0.000 0.000 0.202 64 L C 2.802 179.625 176.870 -0.078 0.000 1.076 64 L CA 1.301 56.085 54.840 -0.093 0.000 0.761 64 L CB -0.911 41.101 42.059 -0.078 0.000 0.921 64 L HN 0.354 nan 8.230 nan 0.000 0.444 65 A N 1.585 124.368 122.820 -0.061 0.000 1.917 65 A HA -0.263 4.057 4.320 0.000 0.000 0.219 65 A C 2.273 179.830 177.584 -0.045 0.000 1.182 65 A CA 2.335 54.343 52.037 -0.048 0.000 0.633 65 A CB -0.542 18.433 19.000 -0.043 0.000 0.819 65 A HN 0.556 nan 8.150 nan 0.000 0.448 66 K N -0.980 119.391 120.400 -0.049 0.000 2.365 66 K HA 0.276 4.596 4.320 0.000 0.000 0.199 66 K C 1.434 178.007 176.600 -0.044 0.000 1.045 66 K CA 1.133 57.395 56.287 -0.040 0.000 0.962 66 K CB -0.172 32.306 32.500 -0.036 0.000 0.759 66 K HN 0.289 nan 8.250 nan 0.000 0.469 67 A N 1.413 124.194 122.820 -0.064 0.000 2.343 67 A HA 0.073 4.393 4.320 0.000 0.000 0.223 67 A C -0.036 177.506 177.584 -0.071 0.000 1.214 67 A CA 0.289 52.279 52.037 -0.079 0.000 0.900 67 A CB 0.067 18.985 19.000 -0.137 0.000 0.942 67 A HN 0.432 nan 8.150 nan 0.000 0.507 68 D N -0.633 119.733 120.400 -0.056 0.000 2.718 68 D HA -0.138 4.502 4.640 0.000 0.000 0.242 68 D C -0.600 175.679 176.300 -0.035 0.000 1.123 68 D CA 0.711 54.690 54.000 -0.034 0.000 0.690 68 D CB -1.682 39.109 40.800 -0.015 0.000 1.059 68 D HN 0.482 nan 8.370 nan 0.000 0.429 69 I N 0.546 121.077 120.570 -0.066 0.000 2.474 69 I HA 0.392 4.562 4.170 0.000 0.000 0.294 69 I C 0.841 176.941 176.117 -0.030 0.000 1.005 69 I CA -0.683 60.581 61.300 -0.060 0.000 1.113 69 I CB 1.934 39.807 38.000 -0.212 0.000 1.289 69 I HN 0.178 nan 8.210 nan 0.000 0.436 70 S N 2.472 118.179 115.700 0.011 0.000 2.739 70 S HA 0.389 4.859 4.470 0.000 0.000 0.306 70 S C 0.722 175.334 174.600 0.019 0.000 1.115 70 S CA -0.664 57.541 58.200 0.008 0.000 0.985 70 S CB 1.711 64.918 63.200 0.012 0.000 1.133 70 S HN 0.531 nan 8.310 nan 0.000 0.541 71 S N 1.175 116.879 115.700 0.006 0.000 2.399 71 S HA -0.120 4.350 4.470 0.000 0.000 0.231 71 S C 1.202 175.810 174.600 0.014 0.000 1.022 71 S CA 1.677 59.880 58.200 0.005 0.000 0.983 71 S CB -0.755 62.442 63.200 -0.004 0.000 0.803 71 S HN 0.918 nan 8.310 nan 0.000 0.480 72 D N 1.144 121.554 120.400 0.018 0.000 2.350 72 D HA -0.098 4.542 4.640 0.000 0.000 0.216 72 D C 1.411 177.727 176.300 0.027 0.000 0.968 72 D CA 0.595 54.605 54.000 0.016 0.000 0.894 72 D CB -0.418 40.390 40.800 0.014 0.000 0.909 72 D HN 0.399 nan 8.370 nan 0.000 0.520 73 Q N -0.534 119.300 119.800 0.055 0.000 2.319 73 Q HA 0.159 4.499 4.340 0.000 0.000 0.202 73 Q C -0.088 175.974 176.000 0.104 0.000 0.896 73 Q CA -0.066 55.797 55.803 0.100 0.000 0.942 73 Q CB 0.868 29.731 28.738 0.209 0.000 1.083 73 Q HN 0.267 nan 8.270 nan 0.000 0.510 74 I N 0.763 121.363 120.570 0.050 0.000 2.307 74 I HA 0.163 4.333 4.170 0.000 0.000 0.289 74 I C 0.962 177.043 176.117 -0.061 0.000 1.021 74 I CA -0.166 61.138 61.300 0.006 0.000 1.224 74 I CB 0.835 38.833 38.000 -0.003 0.000 1.376 74 I HN 0.022 nan 8.210 nan 0.000 0.470 75 A N 5.589 128.314 122.820 -0.158 0.000 1.898 75 A HA 0.364 4.684 4.320 0.000 0.000 0.216 75 A C 1.047 178.548 177.584 -0.139 0.000 1.181 75 A CA 1.466 53.394 52.037 -0.181 0.000 0.620 75 A CB 0.093 18.852 19.000 -0.400 0.000 0.819 75 A HN 0.872 nan 8.150 nan 0.000 0.442 76 A N -2.064 120.662 122.820 -0.157 0.000 2.567 76 A HA 0.602 4.923 4.320 0.000 0.000 0.291 76 A C -1.344 176.208 177.584 -0.053 0.000 1.048 76 A CA -0.543 51.445 52.037 -0.081 0.000 0.661 76 A CB 0.283 19.242 19.000 -0.068 0.000 1.288 76 A HN 0.274 nan 8.150 nan 0.000 0.424 77 I N 1.304 121.874 120.570 -0.001 0.000 2.406 77 I HA 0.552 4.722 4.170 0.000 0.000 0.290 77 I C 0.749 176.905 176.117 0.064 0.000 0.999 77 I CA -0.509 60.805 61.300 0.023 0.000 1.124 77 I CB 2.111 40.126 38.000 0.025 0.000 1.289 77 I HN 0.815 nan 8.210 nan 0.000 0.441 78 G N 6.764 115.605 108.800 0.067 0.000 2.371 78 G HA2 0.756 4.716 3.960 0.000 0.000 0.326 78 G HA3 0.756 4.716 3.960 0.000 0.000 0.326 78 G C -0.805 174.131 174.900 0.061 0.000 1.127 78 G CA -0.405 44.748 45.100 0.089 0.000 0.885 78 G HN 0.484 nan 8.290 nan 0.000 0.477 79 I N 0.857 121.460 120.570 0.055 0.000 2.436 79 I HA 0.458 4.628 4.170 0.000 0.000 0.289 79 I C 0.006 176.131 176.117 0.014 0.000 1.010 79 I CA -0.442 60.874 61.300 0.026 0.000 1.098 79 I CB 2.626 40.630 38.000 0.007 0.000 1.266 79 I HN 0.459 nan 8.210 nan 0.000 0.434 80 T N 5.799 120.363 114.554 0.017 0.000 2.903 80 T HA 0.614 4.964 4.350 0.000 0.000 0.299 80 T C -1.646 173.067 174.700 0.023 0.000 1.093 80 T CA -0.657 61.449 62.100 0.010 0.000 1.002 80 T CB 1.334 70.208 68.868 0.010 0.000 1.127 80 T HN 0.836 nan 8.240 nan 0.000 0.488 81 N N 1.870 120.580 118.700 0.017 0.000 2.745 81 N HA 0.174 4.915 4.740 0.000 0.000 0.256 81 N C -1.357 174.172 175.510 0.031 0.000 1.268 81 N CA -0.881 52.197 53.050 0.046 0.000 0.887 81 N CB 1.304 39.828 38.487 0.062 0.000 1.575 81 N HN 0.790 nan 8.380 nan 0.000 0.496 82 Q N 0.863 120.718 119.800 0.091 0.000 2.308 82 Q HA 0.131 4.471 4.340 0.000 0.000 0.313 82 Q C -0.388 175.665 176.000 0.087 0.000 1.075 82 Q CA 0.286 56.153 55.803 0.107 0.000 0.995 82 Q CB 0.533 29.481 28.738 0.350 0.000 1.107 82 Q HN 0.392 nan 8.270 nan 0.000 0.380 83 R N 2.032 122.513 120.500 -0.033 0.000 2.541 83 R HA 0.158 4.498 4.340 0.000 0.000 0.263 83 R C 0.128 176.519 176.300 0.151 0.000 1.112 83 R CA -0.411 55.702 56.100 0.021 0.000 1.170 83 R CB 0.431 30.698 30.300 -0.055 0.000 1.167 83 R HN 0.869 nan 8.270 nan 0.000 0.582 84 E N -1.513 118.796 120.200 0.182 0.000 5.235 84 E HA -0.247 4.103 4.350 0.000 0.000 0.181 84 E C -0.382 176.389 176.600 0.286 0.000 1.139 84 E CA 2.189 58.749 56.400 0.267 0.000 1.955 84 E CB -1.427 28.464 29.700 0.319 0.000 1.828 84 E HN 0.656 nan 8.360 nan 0.000 0.385 85 T N 1.658 116.396 114.554 0.307 0.000 2.923 85 T HA 0.196 4.546 4.350 0.000 0.000 0.304 85 T C 0.101 174.899 174.700 0.163 0.000 1.044 85 T CA 1.100 63.340 62.100 0.234 0.000 1.141 85 T CB 0.500 69.527 68.868 0.265 0.000 1.023 85 T HN 0.123 nan 8.240 nan 0.000 0.533 86 T N 4.315 118.945 114.554 0.128 0.000 2.848 86 T HA 0.626 4.976 4.350 0.000 0.000 0.285 86 T C -0.247 174.499 174.700 0.078 0.000 0.995 86 T CA -0.524 61.670 62.100 0.156 0.000 0.970 86 T CB 0.682 69.704 68.868 0.258 0.000 0.976 86 T HN 0.415 nan 8.240 nan 0.000 0.441 87 I N 2.481 123.076 120.570 0.041 0.000 2.582 87 I HA 0.576 4.746 4.170 0.000 0.000 0.292 87 I C -0.872 175.344 176.117 0.166 0.000 1.066 87 I CA -1.209 60.095 61.300 0.007 0.000 1.053 87 I CB 2.326 40.175 38.000 -0.252 0.000 1.241 87 I HN 0.247 nan 8.210 nan 0.000 0.421 88 V N 5.221 125.232 119.914 0.161 0.000 2.407 88 V HA 0.485 4.606 4.120 0.000 0.000 0.291 88 V C -1.014 175.162 176.094 0.137 0.000 1.018 88 V CA -0.421 61.938 62.300 0.099 0.000 0.842 88 V CB 1.240 33.116 31.823 0.089 0.000 0.996 88 V HN 0.860 nan 8.190 nan 0.000 0.426 89 W N 2.603 123.800 121.300 -0.171 0.000 3.032 89 W HA 0.760 5.420 4.660 0.000 0.000 0.341 89 W C -0.621 175.800 176.519 -0.163 0.000 1.202 89 W CA -1.060 56.178 57.345 -0.178 0.000 1.132 89 W CB 0.977 30.305 29.460 -0.221 0.000 1.465 89 W HN 0.410 nan 8.180 nan 0.000 0.576 90 E N 2.015 122.298 120.200 0.138 0.000 2.180 90 E HA -0.000 4.350 4.350 0.000 0.000 0.283 90 E C 1.037 177.699 176.600 0.103 0.000 1.061 90 E CA -0.266 56.168 56.400 0.056 0.000 0.861 90 E CB 1.564 31.333 29.700 0.114 0.000 1.056 90 E HN 0.563 nan 8.360 nan 0.000 0.407 91 K N 3.776 124.149 120.400 -0.045 0.000 2.152 91 K HA -0.261 4.059 4.320 0.000 0.000 0.206 91 K C 1.613 178.402 176.600 0.315 0.000 1.048 91 K CA 1.659 57.994 56.287 0.080 0.000 0.933 91 K CB 0.214 32.708 32.500 -0.010 0.000 0.721 91 K HN 0.453 nan 8.250 nan 0.000 0.447 92 E N -0.622 119.697 120.200 0.197 0.000 2.122 92 E HA -0.085 4.265 4.350 0.000 0.000 0.190 92 E C 1.371 178.090 176.600 0.199 0.000 0.977 92 E CA 1.500 58.001 56.400 0.169 0.000 0.820 92 E CB 0.305 30.065 29.700 0.100 0.000 0.770 92 E HN 0.499 nan 8.360 nan 0.000 0.462 93 T N -4.331 110.356 114.554 0.221 0.000 2.985 93 T HA 0.303 4.654 4.350 0.000 0.000 0.254 93 T C 1.432 176.294 174.700 0.269 0.000 1.021 93 T CA 0.430 62.649 62.100 0.198 0.000 0.957 93 T CB 0.866 69.822 68.868 0.145 0.000 1.047 93 T HN 0.269 nan 8.240 nan 0.000 0.511 94 G N 2.032 111.092 108.800 0.433 0.000 2.168 94 G HA2 -0.279 3.681 3.960 0.000 0.000 0.263 94 G HA3 -0.279 3.681 3.960 0.000 0.000 0.263 94 G C -0.074 175.016 174.900 0.317 0.000 0.977 94 G CA 0.312 45.702 45.100 0.483 0.000 0.659 94 G HN 0.678 nan 8.290 nan 0.000 0.533 95 K N 1.230 121.790 120.400 0.267 0.000 2.297 95 K HA 0.418 4.738 4.320 0.000 0.000 0.286 95 K C -2.471 174.245 176.600 0.193 0.000 1.053 95 K CA -1.796 54.612 56.287 0.201 0.000 0.940 95 K CB 1.072 33.659 32.500 0.145 0.000 1.019 95 K HN 0.040 nan 8.250 nan 0.000 0.475 96 P HA -0.023 nan 4.420 nan 0.000 0.268 96 P C 0.399 177.754 177.300 0.092 0.000 1.205 96 P CA 0.021 63.147 63.100 0.044 0.000 0.771 96 P CB 0.385 32.014 31.700 -0.118 0.000 0.858 97 I N -0.254 120.390 120.570 0.124 0.000 3.728 97 I HA 0.309 4.479 4.170 0.000 0.000 0.307 97 I C -0.157 176.114 176.117 0.256 0.000 1.276 97 I CA 0.498 61.891 61.300 0.154 0.000 1.285 97 I CB -0.106 37.970 38.000 0.127 0.000 1.038 97 I HN 0.153 nan 8.210 nan 0.000 0.445 98 Y N 0.607 120.946 120.300 0.066 0.000 2.677 98 Y HA 0.395 4.945 4.550 0.000 0.000 0.334 98 Y C -0.596 175.308 175.900 0.007 0.000 1.196 98 Y CA -1.215 56.931 58.100 0.076 0.000 1.059 98 Y CB 0.894 39.433 38.460 0.132 0.000 1.315 98 Y HN -0.083 nan 8.280 nan 0.000 0.455 99 N N 1.626 120.068 118.700 -0.430 0.000 2.273 99 N HA 0.217 4.957 4.740 0.000 0.000 0.227 99 N C -0.505 174.986 175.510 -0.031 0.000 1.292 99 N CA 0.873 53.782 53.050 -0.236 0.000 0.875 99 N CB 0.421 38.721 38.487 -0.312 0.000 1.105 99 N HN 0.764 nan 8.380 nan 0.000 0.434 100 A N 1.471 124.247 122.820 -0.074 0.000 2.546 100 A HA 0.150 4.470 4.320 0.000 0.000 0.243 100 A C 0.429 177.989 177.584 -0.040 0.000 1.063 100 A CA 0.128 52.139 52.037 -0.043 0.000 0.757 100 A CB -0.441 18.544 19.000 -0.026 0.000 0.991 100 A HN 0.585 nan 8.150 nan 0.000 0.503 101 I N 3.929 124.481 120.570 -0.030 0.000 2.307 101 I HA 0.186 4.356 4.170 0.000 0.000 0.289 101 I C -0.085 175.958 176.117 -0.123 0.000 1.021 101 I CA -0.530 60.699 61.300 -0.118 0.000 1.224 101 I CB 1.200 39.097 38.000 -0.171 0.000 1.376 101 I HN 0.341 nan 8.210 nan 0.000 0.470 102 V N 6.280 126.049 119.914 -0.241 0.000 2.881 102 V HA -0.001 4.119 4.120 0.000 0.000 0.303 102 V C 1.253 177.260 176.094 -0.145 0.000 1.070 102 V CA -0.400 61.737 62.300 -0.271 0.000 1.074 102 V CB 0.988 32.439 31.823 -0.620 0.000 1.012 102 V HN 0.934 nan 8.190 nan 0.000 0.482 103 W N 1.589 122.884 121.300 -0.008 0.000 2.341 103 W HA -0.201 4.460 4.660 0.000 0.000 0.283 103 W C 1.208 177.688 176.519 -0.067 0.000 1.215 103 W CA 1.114 58.507 57.345 0.080 0.000 1.211 103 W CB -0.700 28.920 29.460 0.266 0.000 1.131 103 W HN 0.670 nan 8.180 nan 0.000 0.552 104 Q N 0.441 119.776 119.800 -0.775 0.000 2.378 104 Q HA -0.016 4.324 4.340 0.000 0.000 0.205 104 Q C 1.270 177.004 176.000 -0.444 0.000 0.954 104 Q CA 0.520 55.818 55.803 -0.842 0.000 0.901 104 Q CB 0.008 28.133 28.738 -1.023 0.000 0.981 104 Q HN 0.141 nan 8.270 nan 0.000 0.483 105 C N 1.549 120.646 119.300 -0.339 0.000 2.653 105 C HA 0.126 4.586 4.460 0.000 0.000 0.421 105 C C 1.177 176.007 174.990 -0.267 0.000 1.334 105 C CA -0.358 58.484 59.018 -0.293 0.000 1.885 105 C CB 0.029 27.554 27.740 -0.359 0.000 2.645 105 C HN 0.374 nan 8.230 nan 0.000 0.601 106 R N 3.568 123.932 120.500 -0.227 0.000 2.468 106 R HA 0.064 4.404 4.340 0.000 0.000 0.280 106 R C 2.084 178.271 176.300 -0.188 0.000 0.963 106 R CA 0.001 56.009 56.100 -0.153 0.000 1.083 106 R CB -0.570 29.689 30.300 -0.069 0.000 1.200 106 R HN 0.875 nan 8.270 nan 0.000 0.541 107 R N 0.731 120.943 120.500 -0.481 0.000 2.200 107 R HA -0.073 4.267 4.340 0.000 0.000 0.234 107 R C 0.618 176.745 176.300 -0.288 0.000 1.127 107 R CA 1.899 57.625 56.100 -0.623 0.000 0.989 107 R CB -0.438 28.816 30.300 -1.744 0.000 0.869 107 R HN -0.001 nan 8.270 nan 0.000 0.459 108 T N -3.197 111.222 114.554 -0.225 0.000 3.244 108 T HA 0.462 4.812 4.350 0.000 0.000 0.254 108 T C 1.606 176.295 174.700 -0.019 0.000 1.024 108 T CA 0.072 62.129 62.100 -0.072 0.000 0.920 108 T CB 0.917 69.754 68.868 -0.053 0.000 1.042 108 T HN 0.302 nan 8.240 nan 0.000 0.572 109 A N 2.318 125.131 122.820 -0.013 0.000 1.917 109 A HA -0.187 4.133 4.320 0.000 0.000 0.219 109 A C 2.314 179.900 177.584 0.003 0.000 1.182 109 A CA 1.926 53.972 52.037 0.014 0.000 0.633 109 A CB -0.733 18.283 19.000 0.026 0.000 0.819 109 A HN 0.722 nan 8.150 nan 0.000 0.448 110 E N -0.179 120.006 120.200 -0.025 0.000 2.047 110 E HA -0.168 4.182 4.350 0.000 0.000 0.191 110 E C 1.890 178.284 176.600 -0.343 0.000 0.987 110 E CA 1.285 57.597 56.400 -0.146 0.000 0.799 110 E CB -0.299 29.325 29.700 -0.128 0.000 0.752 110 E HN 0.637 nan 8.360 nan 0.000 0.449 111 I N 0.788 121.234 120.570 -0.206 0.000 2.264 111 I HA -0.354 3.816 4.170 0.000 0.000 0.248 111 I C 2.493 178.584 176.117 -0.042 0.000 1.111 111 I CA 0.870 62.083 61.300 -0.146 0.000 1.382 111 I CB -0.279 37.711 38.000 -0.017 0.000 1.060 111 I HN 0.400 nan 8.210 nan 0.000 0.418 112 C N 0.625 119.923 119.300 -0.002 0.000 2.453 112 C HA -0.113 4.347 4.460 0.000 0.000 0.277 112 C C 2.633 177.673 174.990 0.083 0.000 1.262 112 C CA 0.674 59.728 59.018 0.060 0.000 1.718 112 C CB -0.966 26.821 27.740 0.077 0.000 2.031 112 C HN 0.495 nan 8.230 nan 0.000 0.480 113 E N -0.159 120.085 120.200 0.073 0.000 2.118 113 E HA -0.237 4.113 4.350 0.000 0.000 0.195 113 E C 1.860 178.590 176.600 0.216 0.000 0.992 113 E CA 1.441 57.922 56.400 0.135 0.000 0.804 113 E CB -0.189 29.595 29.700 0.139 0.000 0.741 113 E HN 0.701 nan 8.360 nan 0.000 0.458 114 H N 0.216 119.317 119.070 0.052 0.000 2.363 114 H HA 0.014 4.571 4.556 0.000 0.000 0.301 114 H C 2.146 177.496 175.328 0.035 0.000 1.074 114 H CA 0.757 56.827 56.048 0.038 0.000 1.354 114 H CB -0.355 29.427 29.762 0.034 0.000 1.397 114 H HN 0.090 nan 8.280 nan 0.000 0.516 115 L N 0.248 121.577 121.223 0.176 0.000 2.042 115 L HA -0.214 4.126 4.340 0.000 0.000 0.210 115 L C 2.478 179.404 176.870 0.093 0.000 1.076 115 L CA 1.473 56.380 54.840 0.111 0.000 0.749 115 L CB -0.292 41.824 42.059 0.094 0.000 0.893 115 L HN 0.200 nan 8.230 nan 0.000 0.432 116 K N -0.552 119.908 120.400 0.100 0.000 2.103 116 K HA -0.136 4.184 4.320 0.000 0.000 0.204 116 K C 2.334 178.977 176.600 0.071 0.000 1.052 116 K CA 0.599 56.935 56.287 0.083 0.000 0.945 116 K CB -0.012 32.543 32.500 0.091 0.000 0.722 116 K HN 0.115 nan 8.250 nan 0.000 0.443 117 R N 1.260 121.807 120.500 0.078 0.000 2.096 117 R HA -0.125 4.215 4.340 0.000 0.000 0.235 117 R C 0.536 176.852 176.300 0.027 0.000 1.127 117 R CA 1.486 57.616 56.100 0.049 0.000 0.968 117 R CB -0.130 30.198 30.300 0.046 0.000 0.861 117 R HN 0.135 nan 8.270 nan 0.000 0.440 118 D N -0.781 119.639 120.400 0.033 0.000 2.352 118 D HA 0.062 4.702 4.640 0.000 0.000 0.232 118 D C 0.913 177.223 176.300 0.017 0.000 1.055 118 D CA 1.004 55.013 54.000 0.015 0.000 0.891 118 D CB 0.169 40.978 40.800 0.016 0.000 0.897 118 D HN 0.540 nan 8.370 nan 0.000 0.529 119 G N 0.365 109.183 108.800 0.030 0.000 2.141 119 G HA2 -0.278 3.682 3.960 0.000 0.000 0.231 119 G HA3 -0.278 3.682 3.960 0.000 0.000 0.231 119 G C 0.883 175.810 174.900 0.045 0.000 0.984 119 G CA 0.057 45.176 45.100 0.032 0.000 0.660 119 G HN 0.424 nan 8.290 nan 0.000 0.525 120 L N 0.437 121.693 121.223 0.056 0.000 2.612 120 L HA 0.243 4.583 4.340 0.000 0.000 0.230 120 L C 2.232 179.163 176.870 0.101 0.000 1.140 120 L CA 0.822 55.713 54.840 0.086 0.000 0.896 120 L CB 0.018 42.124 42.059 0.078 0.000 1.065 120 L HN 0.516 nan 8.230 nan 0.000 0.447 121 E N 1.238 121.479 120.200 0.069 0.000 2.033 121 E HA -0.325 4.025 4.350 0.000 0.000 0.199 121 E C 1.591 178.212 176.600 0.036 0.000 1.011 121 E CA 2.232 58.660 56.400 0.046 0.000 0.815 121 E CB 0.100 29.822 29.700 0.036 0.000 0.755 121 E HN 0.398 nan 8.360 nan 0.000 0.451 122 D N -1.045 119.381 120.400 0.043 0.000 2.097 122 D HA -0.207 4.433 4.640 0.000 0.000 0.195 122 D C 1.829 178.136 176.300 0.012 0.000 0.989 122 D CA 1.302 55.315 54.000 0.022 0.000 0.827 122 D CB -0.358 40.456 40.800 0.022 0.000 0.966 122 D HN 0.336 nan 8.370 nan 0.000 0.456 123 Y N 0.672 120.964 120.300 -0.013 0.000 2.151 123 Y HA -0.190 4.361 4.550 0.000 0.000 0.284 123 Y C 2.058 177.950 175.900 -0.013 0.000 1.166 123 Y CA 1.627 59.719 58.100 -0.014 0.000 1.163 123 Y CB -0.238 38.217 38.460 -0.008 0.000 0.974 123 Y HN 0.055 nan 8.280 nan 0.000 0.511 124 I N -0.444 120.157 120.570 0.052 0.000 2.286 124 I HA -0.233 3.937 4.170 0.000 0.000 0.245 124 I C 2.643 178.696 176.117 -0.106 0.000 1.104 124 I CA 1.368 62.667 61.300 -0.002 0.000 1.397 124 I CB -0.359 37.678 38.000 0.063 0.000 1.072 124 I HN 0.119 nan 8.210 nan 0.000 0.417 125 R N 0.646 121.092 120.500 -0.090 0.000 2.075 125 R HA -0.125 4.215 4.340 0.000 0.000 0.232 125 R C 2.343 178.582 176.300 -0.101 0.000 1.126 125 R CA 1.767 57.809 56.100 -0.098 0.000 0.963 125 R CB -0.070 30.188 30.300 -0.070 0.000 0.858 125 R HN 0.143 nan 8.270 nan 0.000 0.435 126 S N 0.506 116.125 115.700 -0.134 0.000 2.383 126 S HA -0.013 4.457 4.470 0.000 0.000 0.227 126 S C 1.374 175.911 174.600 -0.105 0.000 1.026 126 S CA 1.166 59.283 58.200 -0.138 0.000 0.981 126 S CB -0.118 62.968 63.200 -0.190 0.000 0.818 126 S HN 0.457 nan 8.310 nan 0.000 0.472 127 N N 0.222 118.785 118.700 -0.229 0.000 2.454 127 N HA 0.022 4.762 4.740 0.000 0.000 0.177 127 N C 1.699 177.142 175.510 -0.112 0.000 1.049 127 N CA 1.457 54.394 53.050 -0.187 0.000 0.887 127 N CB 0.153 38.345 38.487 -0.492 0.000 1.095 127 N HN 0.573 nan 8.380 nan 0.000 0.446 128 T N -3.552 110.925 114.554 -0.128 0.000 2.990 128 T HA 0.289 4.639 4.350 0.000 0.000 0.250 128 T C 1.385 176.010 174.700 -0.125 0.000 1.041 128 T CA 0.874 62.911 62.100 -0.105 0.000 1.010 128 T CB 0.707 69.516 68.868 -0.097 0.000 1.003 128 T HN 0.189 nan 8.240 nan 0.000 0.499 129 G N 1.362 110.090 108.800 -0.120 0.000 2.179 129 G HA2 -0.191 3.769 3.960 0.000 0.000 0.260 129 G HA3 -0.191 3.769 3.960 0.000 0.000 0.260 129 G C -0.094 174.707 174.900 -0.165 0.000 0.977 129 G CA 0.375 45.408 45.100 -0.111 0.000 0.641 129 G HN 0.646 nan 8.290 nan 0.000 0.533 130 L N 0.125 121.199 121.223 -0.248 0.000 2.352 130 L HA 0.739 5.079 4.340 0.000 0.000 0.269 130 L C 0.811 177.522 176.870 -0.265 0.000 1.034 130 L CA -1.379 53.225 54.840 -0.393 0.000 0.806 130 L CB 1.758 43.358 42.059 -0.767 0.000 1.244 130 L HN -0.073 nan 8.230 nan 0.000 0.447 131 V N 1.880 121.630 119.914 -0.274 0.000 2.644 131 V HA 0.259 4.379 4.120 0.000 0.000 0.295 131 V C 0.287 176.350 176.094 -0.052 0.000 1.053 131 V CA -0.457 61.676 62.300 -0.277 0.000 0.987 131 V CB 1.853 33.186 31.823 -0.817 0.000 1.006 131 V HN 0.439 nan 8.190 nan 0.000 0.472 132 I N 3.871 124.421 120.570 -0.033 0.000 2.311 132 I HA 0.284 4.454 4.170 0.000 0.000 0.297 132 I C -0.245 175.939 176.117 0.112 0.000 1.131 132 I CA 0.540 61.887 61.300 0.078 0.000 1.289 132 I CB -0.010 38.033 38.000 0.071 0.000 1.446 132 I HN 0.685 nan 8.210 nan 0.000 0.524 133 D N 6.625 127.147 120.400 0.204 0.000 2.661 133 D HA 0.360 5.000 4.640 0.000 0.000 0.228 133 D C -2.207 174.200 176.300 0.178 0.000 1.210 133 D CA -1.578 52.544 54.000 0.204 0.000 0.826 133 D CB 2.669 43.626 40.800 0.260 0.000 1.542 133 D HN 0.005 nan 8.370 nan 0.000 0.447 134 P HA -0.077 nan 4.420 nan 0.000 0.234 134 P C 0.820 178.146 177.300 0.043 0.000 1.167 134 P CA 0.317 63.447 63.100 0.050 0.000 0.763 134 P CB -0.022 31.670 31.700 -0.014 0.000 0.835 135 Y N 0.370 120.552 120.300 -0.195 0.000 2.096 135 Y HA -0.193 4.357 4.550 0.000 0.000 0.278 135 Y C 0.798 176.503 175.900 -0.324 0.000 1.192 135 Y CA 0.760 58.628 58.100 -0.386 0.000 1.143 135 Y CB -1.070 36.901 38.460 -0.816 0.000 0.963 135 Y HN -0.156 nan 8.280 nan 0.000 0.505 136 F N -1.415 118.694 119.950 0.265 0.000 2.411 136 F HA 0.281 4.808 4.527 0.000 0.000 0.324 136 F C 1.746 177.625 175.800 0.131 0.000 1.086 136 F CA -0.202 57.870 58.000 0.119 0.000 1.028 136 F CB 0.590 39.610 39.000 0.033 0.000 1.284 136 F HN -0.410 nan 8.300 nan 0.000 0.501 137 S N 0.307 116.217 115.700 0.349 0.000 2.428 137 S HA -0.045 4.425 4.470 0.000 0.000 0.230 137 S C 2.241 176.934 174.600 0.156 0.000 1.014 137 S CA 0.876 59.237 58.200 0.269 0.000 0.957 137 S CB -0.609 62.819 63.200 0.380 0.000 0.784 137 S HN 0.931 nan 8.310 nan 0.000 0.499 138 G N 2.519 111.395 108.800 0.127 0.000 2.491 138 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 138 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 138 G C 1.666 176.583 174.900 0.029 0.000 1.180 138 G CA 1.814 46.931 45.100 0.028 0.000 0.774 138 G HN 0.630 nan 8.290 nan 0.000 0.562 139 T N -0.809 113.790 114.554 0.076 0.000 2.915 139 T HA 0.028 4.379 4.350 0.000 0.000 0.269 139 T C 2.136 176.881 174.700 0.074 0.000 1.071 139 T CA 1.534 63.674 62.100 0.067 0.000 1.132 139 T CB -0.146 68.765 68.868 0.072 0.000 0.878 139 T HN 0.389 nan 8.240 nan 0.000 0.479 140 K N 0.733 121.170 120.400 0.062 0.000 2.116 140 K HA 0.119 4.439 4.320 0.000 0.000 0.203 140 K C 2.327 178.986 176.600 0.097 0.000 1.052 140 K CA 0.843 57.157 56.287 0.045 0.000 0.952 140 K CB -0.228 32.288 32.500 0.025 0.000 0.729 140 K HN 0.220 nan 8.250 nan 0.000 0.446 141 V N 2.185 122.137 119.914 0.063 0.000 2.358 141 V HA -0.241 3.879 4.120 0.000 0.000 0.246 141 V C 2.386 178.486 176.094 0.011 0.000 1.047 141 V CA 1.649 63.963 62.300 0.023 0.000 1.035 141 V CB -0.474 31.252 31.823 -0.162 0.000 0.658 141 V HN 0.317 nan 8.190 nan 0.000 0.452 142 K N -0.740 119.662 120.400 0.004 0.000 2.009 142 K HA -0.299 4.022 4.320 0.000 0.000 0.210 142 K C 2.060 178.668 176.600 0.013 0.000 1.049 142 K CA 2.352 58.636 56.287 -0.005 0.000 0.929 142 K CB -0.425 32.076 32.500 0.003 0.000 0.714 142 K HN 0.518 nan 8.250 nan 0.000 0.440 143 W N 1.498 122.732 121.300 -0.109 0.000 2.318 143 W HA -0.225 4.435 4.660 0.000 0.000 0.313 143 W C 1.721 178.145 176.519 -0.159 0.000 1.221 143 W CA 2.076 59.333 57.345 -0.146 0.000 1.266 143 W CB -0.150 29.173 29.460 -0.227 0.000 1.150 143 W HN 0.087 nan 8.180 nan 0.000 0.496 144 I N -0.133 120.541 120.570 0.173 0.000 2.315 144 I HA -0.317 3.853 4.170 0.000 0.000 0.248 144 I C 2.312 178.395 176.117 -0.056 0.000 1.117 144 I CA 1.101 62.440 61.300 0.064 0.000 1.404 144 I CB -0.644 37.421 38.000 0.108 0.000 1.071 144 I HN 0.006 nan 8.210 nan 0.000 0.419 145 L N 0.154 121.342 121.223 -0.059 0.000 2.141 145 L HA -0.196 4.144 4.340 0.000 0.000 0.209 145 L C 1.843 178.634 176.870 -0.130 0.000 1.094 145 L CA 1.101 55.894 54.840 -0.079 0.000 0.763 145 L CB -0.526 41.489 42.059 -0.073 0.000 0.908 145 L HN 0.234 nan 8.230 nan 0.000 0.437 146 D N -1.626 118.656 120.400 -0.196 0.000 2.234 146 D HA -0.161 4.480 4.640 0.000 0.000 0.205 146 D C 1.916 178.016 176.300 -0.332 0.000 0.962 146 D CA 0.959 54.807 54.000 -0.253 0.000 0.855 146 D CB 0.081 40.703 40.800 -0.297 0.000 0.951 146 D HN 0.374 nan 8.370 nan 0.000 0.500 147 H N -0.489 118.249 119.070 -0.553 0.000 2.431 147 H HA 0.165 4.721 4.556 0.000 0.000 0.295 147 H C 0.013 175.171 175.328 -0.283 0.000 1.038 147 H CA 0.644 56.330 56.048 -0.604 0.000 1.360 147 H CB 0.416 29.548 29.762 -1.050 0.000 1.433 147 H HN -0.203 nan 8.280 nan 0.000 0.536 148 V N 2.889 122.708 119.914 -0.159 0.000 2.270 148 V HA 0.058 4.178 4.120 0.000 0.000 0.263 148 V C 0.015 176.049 176.094 -0.100 0.000 1.066 148 V CA -0.621 61.623 62.300 -0.093 0.000 0.857 148 V CB 0.634 32.484 31.823 0.045 0.000 1.099 148 V HN 0.406 nan 8.190 nan 0.000 0.476 149 E N 3.405 123.526 120.200 -0.130 0.000 2.558 149 E HA 0.152 4.503 4.350 0.000 0.000 0.255 149 E C 1.310 177.872 176.600 -0.064 0.000 0.968 149 E CA 1.168 57.508 56.400 -0.101 0.000 0.939 149 E CB 0.384 30.026 29.700 -0.096 0.000 0.921 149 E HN 0.996 nan 8.360 nan 0.000 0.477 150 G N 2.954 111.719 108.800 -0.059 0.000 2.175 150 G HA2 -0.341 3.619 3.960 0.000 0.000 0.244 150 G HA3 -0.341 3.619 3.960 0.000 0.000 0.244 150 G C 0.868 175.744 174.900 -0.040 0.000 0.982 150 G CA 0.656 45.731 45.100 -0.043 0.000 0.641 150 G HN 0.672 nan 8.290 nan 0.000 0.527 151 S N -0.196 115.476 115.700 -0.045 0.000 2.425 151 S HA 0.116 4.587 4.470 0.000 0.000 0.225 151 S C 1.942 176.512 174.600 -0.050 0.000 1.024 151 S CA 1.219 59.396 58.200 -0.039 0.000 0.951 151 S CB -0.103 63.080 63.200 -0.029 0.000 0.796 151 S HN 0.524 nan 8.310 nan 0.000 0.498 152 R N 1.463 121.929 120.500 -0.057 0.000 2.096 152 R HA -0.061 4.279 4.340 0.000 0.000 0.235 152 R C 2.492 178.759 176.300 -0.055 0.000 1.127 152 R CA 1.576 57.639 56.100 -0.062 0.000 0.968 152 R CB -0.234 30.028 30.300 -0.065 0.000 0.861 152 R HN 0.710 nan 8.270 nan 0.000 0.440 153 E N 0.255 120.427 120.200 -0.048 0.000 2.107 153 E HA -0.189 4.161 4.350 0.000 0.000 0.191 153 E C 1.800 178.376 176.600 -0.039 0.000 0.982 153 E CA 0.838 57.214 56.400 -0.040 0.000 0.809 153 E CB 0.142 29.822 29.700 -0.034 0.000 0.756 153 E HN 0.336 nan 8.360 nan 0.000 0.459 154 R N 0.220 120.696 120.500 -0.040 0.000 2.092 154 R HA -0.046 4.294 4.340 0.000 0.000 0.231 154 R C 2.455 178.722 176.300 -0.055 0.000 1.119 154 R CA 1.001 57.076 56.100 -0.040 0.000 0.970 154 R CB -0.300 29.979 30.300 -0.035 0.000 0.864 154 R HN 0.140 nan 8.270 nan 0.000 0.440 155 A N 1.535 124.316 122.820 -0.066 0.000 1.877 155 A HA -0.164 4.156 4.320 0.000 0.000 0.216 155 A C 2.145 179.685 177.584 -0.074 0.000 1.186 155 A CA 1.156 53.142 52.037 -0.085 0.000 0.620 155 A CB -0.372 18.573 19.000 -0.091 0.000 0.822 155 A HN 0.191 nan 8.150 nan 0.000 0.443 156 R N -0.971 119.492 120.500 -0.061 0.000 2.083 156 R HA -0.105 4.235 4.340 0.000 0.000 0.237 156 R C 2.410 178.687 176.300 -0.040 0.000 1.137 156 R CA 1.704 57.774 56.100 -0.049 0.000 0.951 156 R CB -0.295 29.980 30.300 -0.042 0.000 0.851 156 R HN 0.437 nan 8.270 nan 0.000 0.434 157 R N -0.800 119.678 120.500 -0.037 0.000 2.249 157 R HA -0.106 4.234 4.340 0.000 0.000 0.230 157 R C 1.040 177.323 176.300 -0.028 0.000 1.121 157 R CA 1.060 57.143 56.100 -0.027 0.000 0.997 157 R CB 0.003 30.289 30.300 -0.023 0.000 0.867 157 R HN 0.572 nan 8.270 nan 0.000 0.465 158 G N -0.356 108.418 108.800 -0.043 0.000 2.144 158 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 158 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 158 G C 0.411 175.277 174.900 -0.057 0.000 0.988 158 G CA 0.279 45.352 45.100 -0.044 0.000 0.659 158 G HN 0.453 nan 8.290 nan 0.000 0.522 159 E N -0.693 119.469 120.200 -0.063 0.000 2.400 159 E HA 0.294 4.644 4.350 0.000 0.000 0.195 159 E C 0.804 177.337 176.600 -0.111 0.000 1.012 159 E CA 0.338 56.702 56.400 -0.059 0.000 0.875 159 E CB 0.430 30.108 29.700 -0.037 0.000 0.859 159 E HN 0.521 nan 8.360 nan 0.000 0.498 160 L N 1.537 122.661 121.223 -0.165 0.000 2.381 160 L HA 0.490 4.830 4.340 0.000 0.000 0.268 160 L C -0.746 175.887 176.870 -0.394 0.000 0.997 160 L CA -0.692 53.991 54.840 -0.262 0.000 0.818 160 L CB 1.901 43.857 42.059 -0.172 0.000 1.310 160 L HN -0.093 nan 8.230 nan 0.000 0.416 161 L N 2.419 123.196 121.223 -0.744 0.000 2.362 161 L HA 0.526 4.866 4.340 0.000 0.000 0.271 161 L C -0.921 175.394 176.870 -0.924 0.000 1.002 161 L CA -0.557 53.689 54.840 -0.991 0.000 0.818 161 L CB 2.328 43.281 42.059 -1.843 0.000 1.298 161 L HN 0.382 nan 8.230 nan 0.000 0.420 162 F N 1.370 121.002 119.950 -0.530 0.000 2.421 162 F HA 0.827 5.354 4.527 0.000 0.000 0.337 162 F C 0.118 175.896 175.800 -0.037 0.000 1.105 162 F CA -0.426 57.417 58.000 -0.262 0.000 1.049 162 F CB 1.763 40.663 39.000 -0.168 0.000 1.139 162 F HN 0.368 nan 8.300 nan 0.000 0.479 163 G N 2.965 111.288 108.800 -0.795 0.000 2.742 163 G HA2 0.467 4.427 3.960 0.000 0.000 0.296 163 G HA3 0.467 4.427 3.960 0.000 0.000 0.296 163 G C -0.977 173.544 174.900 -0.632 0.000 1.436 163 G CA -0.417 44.298 45.100 -0.642 0.000 0.928 163 G HN 0.880 nan 8.290 nan 0.000 0.520 164 T N -1.098 113.168 114.554 -0.480 0.000 2.689 164 T HA 0.269 4.620 4.350 0.000 0.000 0.308 164 T C 1.564 176.276 174.700 0.020 0.000 1.021 164 T CA 0.031 62.068 62.100 -0.106 0.000 0.973 164 T CB 1.017 69.889 68.868 0.006 0.000 1.113 164 T HN 0.354 nan 8.240 nan 0.000 0.522 165 V N 1.948 121.909 119.914 0.079 0.000 2.453 165 V HA -0.132 3.988 4.120 0.000 0.000 0.247 165 V C 2.717 178.896 176.094 0.141 0.000 1.048 165 V CA 2.040 64.428 62.300 0.147 0.000 1.049 165 V CB -1.048 30.872 31.823 0.162 0.000 0.672 165 V HN 1.033 nan 8.190 nan 0.000 0.457 166 D N -0.157 120.285 120.400 0.069 0.000 2.116 166 D HA -0.236 4.404 4.640 0.000 0.000 0.193 166 D C 1.904 178.229 176.300 0.041 0.000 0.998 166 D CA 2.219 56.233 54.000 0.024 0.000 0.836 166 D CB -0.859 39.914 40.800 -0.046 0.000 0.951 166 D HN 0.413 nan 8.370 nan 0.000 0.449 167 T N -0.128 114.470 114.554 0.073 0.000 2.777 167 T HA -0.129 4.221 4.350 0.000 0.000 0.266 167 T C 1.489 176.368 174.700 0.298 0.000 1.040 167 T CA 1.077 63.276 62.100 0.164 0.000 1.141 167 T CB -0.562 68.386 68.868 0.134 0.000 0.868 167 T HN 0.411 nan 8.240 nan 0.000 0.444 168 W N 1.981 123.271 121.300 -0.017 0.000 2.355 168 W HA -0.118 4.542 4.660 0.000 0.000 0.309 168 W C 1.623 178.035 176.519 -0.177 0.000 1.206 168 W CA 0.844 58.004 57.345 -0.307 0.000 1.284 168 W CB -0.536 28.669 29.460 -0.425 0.000 1.145 168 W HN 0.221 nan 8.180 nan 0.000 0.502 169 L N 0.758 121.943 121.223 -0.063 0.000 1.989 169 L HA -0.304 4.037 4.340 0.000 0.000 0.211 169 L C 2.613 179.411 176.870 -0.119 0.000 1.071 169 L CA 1.794 56.562 54.840 -0.119 0.000 0.749 169 L CB -1.078 41.015 42.059 0.058 0.000 0.890 169 L HN -0.047 nan 8.230 nan 0.000 0.431 170 I N -1.720 118.838 120.570 -0.020 0.000 2.361 170 I HA -0.314 3.856 4.170 0.000 0.000 0.251 170 I C 2.371 178.492 176.117 0.006 0.000 1.133 170 I CA 1.504 62.804 61.300 -0.001 0.000 1.413 170 I CB -0.330 37.670 38.000 -0.001 0.000 1.073 170 I HN 0.425 nan 8.210 nan 0.000 0.424 171 W N 2.196 123.400 121.300 -0.160 0.000 2.407 171 W HA -0.157 4.504 4.660 0.000 0.000 0.305 171 W C 2.498 178.781 176.519 -0.394 0.000 1.196 171 W CA 1.211 58.470 57.345 -0.143 0.000 1.311 171 W CB 0.062 29.548 29.460 0.043 0.000 1.135 171 W HN -0.199 nan 8.180 nan 0.000 0.514 172 K N 0.099 120.209 120.400 -0.483 0.000 2.063 172 K HA -0.178 4.142 4.320 0.000 0.000 0.208 172 K C 1.941 178.069 176.600 -0.786 0.000 1.048 172 K CA 1.988 57.637 56.287 -1.064 0.000 0.928 172 K CB -0.991 30.211 32.500 -2.164 0.000 0.713 172 K HN 0.367 nan 8.250 nan 0.000 0.442 173 M N 0.496 119.843 119.600 -0.422 0.000 2.296 173 M HA -0.097 4.383 4.480 0.000 0.000 0.265 173 M C 1.533 177.755 176.300 -0.130 0.000 1.064 173 M CA 1.689 56.936 55.300 -0.089 0.000 1.109 173 M CB -0.304 32.315 32.600 0.032 0.000 1.396 173 M HN 0.131 nan 8.290 nan 0.000 0.430 174 T N -3.539 110.886 114.554 -0.216 0.000 3.176 174 T HA 0.221 4.571 4.350 0.000 0.000 0.263 174 T C 0.295 174.804 174.700 -0.318 0.000 1.021 174 T CA -0.379 61.603 62.100 -0.197 0.000 0.905 174 T CB -0.076 68.708 68.868 -0.139 0.000 1.057 174 T HN 0.416 nan 8.240 nan 0.000 0.558 175 Q N 0.627 120.175 119.800 -0.421 0.000 2.411 175 Q HA -0.213 4.127 4.340 0.000 0.000 0.305 175 Q C 1.207 176.774 176.000 -0.721 0.000 1.273 175 Q CA 0.870 56.360 55.803 -0.520 0.000 0.895 175 Q CB -2.116 26.438 28.738 -0.306 0.000 1.198 175 Q HN 1.065 nan 8.270 nan 0.000 0.470 176 G N -1.087 107.035 108.800 -1.131 0.000 2.175 176 G HA2 -0.357 3.603 3.960 0.000 0.000 0.244 176 G HA3 -0.357 3.603 3.960 0.000 0.000 0.244 176 G C 0.657 175.199 174.900 -0.596 0.000 0.982 176 G CA 0.315 44.514 45.100 -1.502 0.000 0.641 176 G HN 0.424 nan 8.290 nan 0.000 0.527 177 R N -0.685 119.597 120.500 -0.363 0.000 2.193 177 R HA 0.305 4.645 4.340 0.000 0.000 0.213 177 R C 0.420 176.712 176.300 -0.014 0.000 1.055 177 R CA 1.145 57.166 56.100 -0.132 0.000 0.995 177 R CB 0.439 30.680 30.300 -0.099 0.000 0.893 177 R HN 0.344 nan 8.270 nan 0.000 0.459 178 V N 0.965 120.882 119.914 0.005 0.000 2.525 178 V HA 0.153 4.273 4.120 0.000 0.000 0.299 178 V C -0.824 175.485 176.094 0.358 0.000 1.034 178 V CA -0.803 61.586 62.300 0.148 0.000 0.863 178 V CB 1.712 33.597 31.823 0.103 0.000 0.999 178 V HN 0.218 nan 8.190 nan 0.000 0.423 179 H N 4.199 123.430 119.070 0.269 0.000 2.632 179 H HA 0.715 5.271 4.556 0.000 0.000 0.258 179 H C -1.580 173.858 175.328 0.183 0.000 1.278 179 H CA -0.188 56.050 56.048 0.318 0.000 1.352 179 H CB 1.678 31.630 29.762 0.316 0.000 1.418 179 H HN 0.486 nan 8.280 nan 0.000 0.513 180 V N 3.704 123.636 119.914 0.031 0.000 3.007 180 V HA 0.474 4.594 4.120 0.000 0.000 0.311 180 V C -0.758 175.247 176.094 -0.148 0.000 1.120 180 V CA -0.322 61.931 62.300 -0.077 0.000 0.980 180 V CB 2.706 34.497 31.823 -0.054 0.000 1.033 180 V HN 0.723 nan 8.190 nan 0.000 0.429 181 T N 2.424 116.868 114.554 -0.184 0.000 2.883 181 T HA 0.468 4.818 4.350 0.000 0.000 0.296 181 T C -1.525 172.979 174.700 -0.328 0.000 1.117 181 T CA -0.457 61.508 62.100 -0.226 0.000 1.006 181 T CB 1.607 70.395 68.868 -0.134 0.000 1.191 181 T HN 1.003 nan 8.240 nan 0.000 0.508 182 D N 0.780 120.983 120.400 -0.327 0.000 2.437 182 D HA 0.183 4.823 4.640 0.000 0.000 0.259 182 D C 0.625 176.669 176.300 -0.427 0.000 1.118 182 D CA -0.382 53.395 54.000 -0.373 0.000 1.017 182 D CB 0.515 41.188 40.800 -0.211 0.000 1.120 182 D HN 0.519 nan 8.370 nan 0.000 0.541 183 Y N -0.462 119.680 120.300 -0.263 0.000 2.242 183 Y HA -0.156 4.394 4.550 0.000 0.000 0.291 183 Y C 2.874 178.590 175.900 -0.307 0.000 1.137 183 Y CA 1.876 59.762 58.100 -0.357 0.000 1.181 183 Y CB -0.965 37.379 38.460 -0.193 0.000 0.989 183 Y HN 0.606 nan 8.280 nan 0.000 0.527 184 T N -2.126 112.387 114.554 -0.069 0.000 2.777 184 T HA -0.173 4.177 4.350 0.000 0.000 0.266 184 T C 1.823 176.468 174.700 -0.093 0.000 1.040 184 T CA 1.529 63.584 62.100 -0.075 0.000 1.141 184 T CB -0.480 68.346 68.868 -0.071 0.000 0.868 184 T HN 0.261 nan 8.240 nan 0.000 0.444 185 N N 2.011 120.639 118.700 -0.119 0.000 2.084 185 N HA 0.021 4.761 4.740 0.000 0.000 0.190 185 N C 2.347 177.803 175.510 -0.090 0.000 1.030 185 N CA 1.544 54.543 53.050 -0.085 0.000 0.849 185 N CB -0.626 37.815 38.487 -0.077 0.000 1.012 185 N HN 0.618 nan 8.380 nan 0.000 0.423 186 A N 1.052 123.716 122.820 -0.260 0.000 1.933 186 A HA -0.143 4.177 4.320 0.000 0.000 0.218 186 A C 2.323 179.778 177.584 -0.214 0.000 1.175 186 A CA 1.975 53.769 52.037 -0.406 0.000 0.628 186 A CB -0.758 17.449 19.000 -1.321 0.000 0.814 186 A HN 0.464 nan 8.150 nan 0.000 0.444 187 S N -0.771 114.828 115.700 -0.168 0.000 2.500 187 S HA -0.103 4.367 4.470 0.000 0.000 0.239 187 S C 1.489 176.091 174.600 0.003 0.000 0.989 187 S CA 0.957 59.181 58.200 0.039 0.000 0.951 187 S CB -0.254 62.966 63.200 0.032 0.000 0.759 187 S HN 0.501 nan 8.310 nan 0.000 0.523 188 R N 1.137 121.645 120.500 0.013 0.000 2.362 188 R HA 0.185 4.525 4.340 0.000 0.000 0.227 188 R C 1.860 178.235 176.300 0.126 0.000 0.905 188 R CA 0.998 57.116 56.100 0.030 0.000 1.067 188 R CB -0.971 29.373 30.300 0.073 0.000 1.078 188 R HN 0.777 nan 8.270 nan 0.000 0.516 189 T N -3.006 111.646 114.554 0.163 0.000 3.057 189 T HA 0.112 4.462 4.350 0.000 0.000 0.254 189 T C 1.330 176.137 174.700 0.178 0.000 1.094 189 T CA 0.290 62.539 62.100 0.249 0.000 1.088 189 T CB 0.120 69.208 68.868 0.367 0.000 0.934 189 T HN 0.161 nan 8.240 nan 0.000 0.497 190 M N -0.642 119.011 119.600 0.088 0.000 2.939 190 M HA -0.174 4.307 4.480 0.000 0.000 0.194 190 M C 0.039 176.418 176.300 0.132 0.000 0.617 190 M CA 0.819 56.148 55.300 0.049 0.000 0.734 190 M CB -1.370 31.267 32.600 0.061 0.000 2.637 190 M HN 0.384 nan 8.290 nan 0.000 0.316 191 L N -1.264 120.101 121.223 0.238 0.000 2.664 191 L HA 0.306 4.646 4.340 0.000 0.000 0.233 191 L C 0.365 177.563 176.870 0.545 0.000 1.113 191 L CA -0.090 54.946 54.840 0.328 0.000 0.896 191 L CB 0.316 42.543 42.059 0.281 0.000 1.163 191 L HN 0.275 nan 8.230 nan 0.000 0.497 192 F N 1.271 121.361 119.950 0.233 0.000 2.427 192 F HA 0.355 4.882 4.527 0.000 0.000 0.346 192 F C 0.466 176.255 175.800 -0.019 0.000 1.120 192 F CA -0.765 57.255 58.000 0.034 0.000 1.033 192 F CB 0.983 39.885 39.000 -0.164 0.000 1.126 192 F HN -0.131 nan 8.300 nan 0.000 0.462 193 N N 6.788 125.168 118.700 -0.533 0.000 2.411 193 N HA 0.073 4.814 4.740 0.000 0.000 0.259 193 N C 1.039 176.199 175.510 -0.584 0.000 1.103 193 N CA -0.018 52.770 53.050 -0.436 0.000 0.954 193 N CB 0.837 39.140 38.487 -0.306 0.000 1.085 193 N HN 0.860 nan 8.380 nan 0.000 0.485 194 I N 1.310 121.688 120.570 -0.320 0.000 3.291 194 I HA -0.019 4.151 4.170 0.000 0.000 0.279 194 I C 0.751 176.639 176.117 -0.381 0.000 1.294 194 I CA 0.610 61.762 61.300 -0.247 0.000 1.428 194 I CB -0.092 37.831 38.000 -0.129 0.000 1.070 194 I HN 0.427 nan 8.210 nan 0.000 0.478 195 H N 1.238 120.235 119.070 -0.122 0.000 2.422 195 H HA 0.092 4.648 4.556 0.000 0.000 0.303 195 H C 2.289 177.545 175.328 -0.119 0.000 1.033 195 H CA 1.858 57.840 56.048 -0.109 0.000 1.335 195 H CB -0.058 29.618 29.762 -0.143 0.000 1.458 195 H HN 0.476 nan 8.280 nan 0.000 0.556 196 T N -0.564 113.941 114.554 -0.082 0.000 3.081 196 T HA 0.114 4.465 4.350 0.000 0.000 0.255 196 T C 1.062 175.645 174.700 -0.196 0.000 1.113 196 T CA -0.078 61.953 62.100 -0.114 0.000 1.082 196 T CB -0.294 68.505 68.868 -0.114 0.000 0.939 196 T HN 0.270 nan 8.240 nan 0.000 0.506 197 L N 0.904 121.917 121.223 -0.349 0.000 3.634 197 L HA -0.156 4.184 4.340 0.000 0.000 0.423 197 L C -0.405 176.242 176.870 -0.371 0.000 1.253 197 L CA 0.465 55.097 54.840 -0.347 0.000 0.885 197 L CB -1.855 40.121 42.059 -0.139 0.000 1.789 197 L HN 0.470 nan 8.230 nan 0.000 0.904 198 D N -1.764 118.171 120.400 -0.776 0.000 2.583 198 D HA 0.414 5.054 4.640 0.000 0.000 0.248 198 D C -0.520 175.397 176.300 -0.638 0.000 1.209 198 D CA -0.423 53.254 54.000 -0.538 0.000 0.848 198 D CB 0.844 41.556 40.800 -0.147 0.000 1.431 198 D HN 0.050 nan 8.370 nan 0.000 0.436 199 W N 1.075 122.381 121.300 0.011 0.000 2.274 199 W HA 0.097 4.758 4.660 0.000 0.000 0.345 199 W C 0.942 177.443 176.519 -0.030 0.000 1.265 199 W CA 0.028 57.413 57.345 0.068 0.000 1.293 199 W CB 0.302 29.835 29.460 0.122 0.000 1.175 199 W HN 0.109 nan 8.180 nan 0.000 0.577 200 D N 2.654 123.214 120.400 0.267 0.000 2.373 200 D HA 0.011 4.651 4.640 0.000 0.000 0.227 200 D C 0.365 176.761 176.300 0.160 0.000 1.091 200 D CA -0.282 53.809 54.000 0.150 0.000 0.840 200 D CB 0.980 41.859 40.800 0.132 0.000 1.060 200 D HN 0.349 nan 8.370 nan 0.000 0.502 201 D N 3.044 123.519 120.400 0.124 0.000 2.116 201 D HA -0.219 4.421 4.640 0.000 0.000 0.193 201 D C 1.753 178.086 176.300 0.056 0.000 0.998 201 D CA 1.251 55.300 54.000 0.081 0.000 0.836 201 D CB 0.153 40.989 40.800 0.060 0.000 0.951 201 D HN 0.512 nan 8.370 nan 0.000 0.449 202 K N -0.300 120.139 120.400 0.065 0.000 2.097 202 K HA -0.117 4.203 4.320 0.000 0.000 0.206 202 K C 1.944 178.549 176.600 0.008 0.000 1.049 202 K CA 1.000 57.278 56.287 -0.015 0.000 0.933 202 K CB 0.050 32.458 32.500 -0.154 0.000 0.717 202 K HN -0.039 nan 8.250 nan 0.000 0.442 203 M N 0.831 120.490 119.600 0.099 0.000 2.175 203 M HA -0.089 4.391 4.480 0.000 0.000 0.264 203 M C 2.087 178.408 176.300 0.035 0.000 1.063 203 M CA 1.365 56.718 55.300 0.089 0.000 1.119 203 M CB -0.774 31.909 32.600 0.138 0.000 1.377 203 M HN 0.203 nan 8.290 nan 0.000 0.415 204 L N -0.499 120.742 121.223 0.030 0.000 2.131 204 L HA -0.198 4.142 4.340 0.000 0.000 0.210 204 L C 2.492 179.341 176.870 -0.034 0.000 1.092 204 L CA 1.236 56.062 54.840 -0.023 0.000 0.759 204 L CB -0.687 41.353 42.059 -0.031 0.000 0.903 204 L HN 0.416 nan 8.230 nan 0.000 0.435 205 E N 0.236 120.423 120.200 -0.021 0.000 2.046 205 E HA -0.206 4.144 4.350 0.000 0.000 0.190 205 E C 2.248 178.829 176.600 -0.032 0.000 0.982 205 E CA 1.296 57.677 56.400 -0.031 0.000 0.800 205 E CB 0.097 29.776 29.700 -0.035 0.000 0.756 205 E HN 0.226 nan 8.360 nan 0.000 0.449 206 V N 0.785 120.682 119.914 -0.029 0.000 2.809 206 V HA -0.091 4.029 4.120 0.000 0.000 0.256 206 V C 1.855 177.943 176.094 -0.011 0.000 1.080 206 V CA 1.133 63.419 62.300 -0.023 0.000 1.102 206 V CB -0.105 31.704 31.823 -0.023 0.000 0.705 206 V HN 0.299 nan 8.190 nan 0.000 0.475 207 L N -0.357 120.858 121.223 -0.014 0.000 2.585 207 L HA 0.310 4.650 4.340 0.000 0.000 0.226 207 L C 0.847 177.694 176.870 -0.038 0.000 1.113 207 L CA 0.689 55.519 54.840 -0.017 0.000 0.876 207 L CB -0.000 42.049 42.059 -0.017 0.000 1.072 207 L HN 0.349 nan 8.230 nan 0.000 0.468 208 D N 1.297 121.670 120.400 -0.045 0.000 2.737 208 D HA -0.185 4.455 4.640 0.000 0.000 0.243 208 D C -0.566 175.688 176.300 -0.077 0.000 1.109 208 D CA 0.546 54.513 54.000 -0.055 0.000 0.702 208 D CB -1.060 39.712 40.800 -0.048 0.000 1.068 208 D HN 0.181 nan 8.370 nan 0.000 0.432 209 I N 1.329 121.842 120.570 -0.096 0.000 2.382 209 I HA 0.336 4.507 4.170 0.000 0.000 0.285 209 I C -1.943 174.086 176.117 -0.145 0.000 1.007 209 I CA -1.931 59.285 61.300 -0.140 0.000 1.142 209 I CB 1.795 39.676 38.000 -0.200 0.000 1.289 209 I HN -0.121 nan 8.210 nan 0.000 0.453 210 P HA 0.105 nan 4.420 nan 0.000 0.267 210 P C 0.536 177.739 177.300 -0.162 0.000 1.209 210 P CA -0.221 62.806 63.100 -0.122 0.000 0.763 210 P CB 0.660 32.299 31.700 -0.101 0.000 0.816 211 R N 3.278 123.692 120.500 -0.142 0.000 2.200 211 R HA -0.153 4.188 4.340 0.000 0.000 0.234 211 R C 1.462 177.675 176.300 -0.145 0.000 1.127 211 R CA 1.218 57.215 56.100 -0.172 0.000 0.989 211 R CB 0.079 30.325 30.300 -0.090 0.000 0.869 211 R HN 0.497 nan 8.270 nan 0.000 0.459 212 E N 0.579 120.720 120.200 -0.098 0.000 2.427 212 E HA -0.194 4.156 4.350 0.000 0.000 0.196 212 E C 1.707 178.265 176.600 -0.070 0.000 1.028 212 E CA 0.759 57.123 56.400 -0.061 0.000 0.864 212 E CB -0.306 29.369 29.700 -0.042 0.000 0.813 212 E HN 0.604 nan 8.360 nan 0.000 0.514 213 M N -0.281 119.252 119.600 -0.112 0.000 2.595 213 M HA 0.196 4.676 4.480 0.000 0.000 0.248 213 M C 0.287 176.580 176.300 -0.012 0.000 1.119 213 M CA 0.413 55.650 55.300 -0.104 0.000 1.079 213 M CB -0.033 32.487 32.600 -0.133 0.000 1.472 213 M HN -0.148 nan 8.290 nan 0.000 0.501 214 L N 2.943 124.102 121.223 -0.106 0.000 2.357 214 L HA 0.517 4.857 4.340 0.000 0.000 0.273 214 L C -2.108 174.743 176.870 -0.033 0.000 1.080 214 L CA -2.309 52.422 54.840 -0.181 0.000 0.803 214 L CB 0.461 42.036 42.059 -0.806 0.000 1.174 214 L HN 0.012 nan 8.230 nan 0.000 0.443 215 P HA 0.145 nan 4.420 nan 0.000 0.276 215 P C -0.826 176.569 177.300 0.159 0.000 1.261 215 P CA -0.594 62.334 63.100 -0.288 0.000 0.800 215 P CB 0.677 32.056 31.700 -0.535 0.000 1.066 216 E N -0.278 119.969 120.200 0.079 0.000 2.383 216 E HA 0.233 4.583 4.350 0.000 0.000 0.264 216 E C -0.470 176.143 176.600 0.023 0.000 1.050 216 E CA -0.334 56.142 56.400 0.127 0.000 0.896 216 E CB 0.672 30.429 29.700 0.095 0.000 0.982 216 E HN 0.136 nan 8.360 nan 0.000 0.424 217 V N 4.401 124.286 119.914 -0.049 0.000 2.417 217 V HA 0.458 4.579 4.120 0.000 0.000 0.291 217 V C 0.291 176.139 176.094 -0.411 0.000 1.024 217 V CA -0.740 61.371 62.300 -0.315 0.000 0.861 217 V CB 1.505 33.045 31.823 -0.473 0.000 0.985 217 V HN 0.471 nan 8.190 nan 0.000 0.436 218 R N 2.554 122.712 120.500 -0.570 0.000 2.855 218 R HA 0.593 4.933 4.340 0.000 0.000 0.266 218 R C -0.362 175.589 176.300 -0.581 0.000 1.034 218 R CA -1.156 54.693 56.100 -0.419 0.000 0.944 218 R CB 1.812 32.119 30.300 0.011 0.000 1.219 218 R HN 0.629 nan 8.270 nan 0.000 0.474 219 R N -0.157 120.271 120.500 -0.121 0.000 2.817 219 R HA 0.008 4.349 4.340 0.000 0.000 0.264 219 R C 1.011 177.365 176.300 0.091 0.000 1.009 219 R CA 0.299 56.462 56.100 0.106 0.000 1.133 219 R CB 0.236 30.606 30.300 0.117 0.000 1.013 219 R HN 0.533 nan 8.270 nan 0.000 0.453 220 S N -0.275 115.469 115.700 0.074 0.000 2.522 220 S HA -0.050 4.420 4.470 0.000 0.000 0.227 220 S C 0.524 175.177 174.600 0.089 0.000 0.986 220 S CA 0.562 58.788 58.200 0.045 0.000 0.929 220 S CB 0.239 63.391 63.200 -0.080 0.000 0.769 220 S HN 0.525 nan 8.310 nan 0.000 0.529 221 S N 1.156 116.885 115.700 0.049 0.000 2.746 221 S HA 0.510 4.980 4.470 0.000 0.000 0.273 221 S C -1.125 173.423 174.600 -0.087 0.000 1.172 221 S CA -0.553 57.651 58.200 0.007 0.000 1.116 221 S CB 0.579 63.794 63.200 0.026 0.000 1.057 221 S HN 0.351 nan 8.310 nan 0.000 0.483 222 E N 2.920 122.940 120.200 -0.300 0.000 2.472 222 E HA 0.222 4.572 4.350 0.000 0.000 0.290 222 E C -1.610 174.523 176.600 -0.779 0.000 1.059 222 E CA -0.597 55.546 56.400 -0.428 0.000 0.861 222 E CB 1.435 30.901 29.700 -0.389 0.000 1.213 222 E HN 0.411 nan 8.360 nan 0.000 0.425 223 V N 4.953 124.592 119.914 -0.459 0.000 2.439 223 V HA 0.057 4.177 4.120 0.000 0.000 0.271 223 V C 0.163 176.017 176.094 -0.400 0.000 1.040 223 V CA 0.559 62.633 62.300 -0.377 0.000 1.002 223 V CB 0.097 31.830 31.823 -0.150 0.000 1.000 223 V HN 0.662 nan 8.190 nan 0.000 0.477 224 Y N 3.509 123.811 120.300 0.004 0.000 2.476 224 Y HA 0.495 5.045 4.550 0.000 0.000 0.283 224 Y C 1.486 177.390 175.900 0.007 0.000 1.109 224 Y CA 0.694 58.796 58.100 0.004 0.000 1.246 224 Y CB 0.441 38.903 38.460 0.003 0.000 1.068 224 Y HN 0.777 nan 8.280 nan 0.000 0.552 225 G N -0.859 108.028 108.800 0.145 0.000 2.356 225 G HA2 0.436 4.396 3.960 0.000 0.000 0.281 225 G HA3 0.436 4.396 3.960 0.000 0.000 0.281 225 G C -1.878 173.053 174.900 0.052 0.000 1.246 225 G CA -0.963 44.184 45.100 0.078 0.000 0.889 225 G HN -0.086 nan 8.290 nan 0.000 0.486 226 Q N -1.142 118.674 119.800 0.026 0.000 2.418 226 Q HA 0.653 4.993 4.340 0.000 0.000 0.282 226 Q C -1.638 174.361 176.000 -0.002 0.000 1.044 226 Q CA -0.829 54.981 55.803 0.013 0.000 0.813 226 Q CB 2.662 31.402 28.738 0.002 0.000 1.428 226 Q HN 0.567 nan 8.270 nan 0.000 0.402 227 T N 0.979 115.533 114.554 0.001 0.000 2.879 227 T HA 0.405 4.755 4.350 0.000 0.000 0.290 227 T C -0.787 173.911 174.700 -0.005 0.000 0.993 227 T CA -0.450 61.648 62.100 -0.004 0.000 0.975 227 T CB 0.758 69.634 68.868 0.013 0.000 0.981 227 T HN 0.547 nan 8.240 nan 0.000 0.439 237 I N 4.265 124.833 120.570 -0.004 0.000 2.377 237 I HA 0.370 4.541 4.170 0.000 0.000 0.293 237 I C -2.014 174.104 176.117 0.002 0.000 0.987 237 I CA -2.343 58.954 61.300 -0.005 0.000 1.185 237 I CB 1.962 39.958 38.000 -0.007 0.000 1.341 237 I HN 0.132 nan 8.210 nan 0.000 0.455 238 P HA 0.174 nan 4.420 nan 0.000 0.267 238 P C -0.660 176.656 177.300 0.028 0.000 1.205 238 P CA 0.213 63.317 63.100 0.006 0.000 0.765 238 P CB 0.359 32.053 31.700 -0.010 0.000 0.828 239 I N 2.668 123.278 120.570 0.066 0.000 2.312 239 I HA 0.181 4.351 4.170 0.000 0.000 0.290 239 I C 0.884 177.130 176.117 0.215 0.000 1.008 239 I CA 0.179 61.562 61.300 0.139 0.000 1.226 239 I CB 0.990 39.090 38.000 0.166 0.000 1.371 239 I HN 0.358 nan 8.210 nan 0.000 0.468 240 S N 3.032 118.840 115.700 0.181 0.000 2.993 240 S HA 0.386 4.856 4.470 0.000 0.000 0.257 240 S C 0.044 174.714 174.600 0.117 0.000 0.997 240 S CA -0.338 57.874 58.200 0.020 0.000 1.191 240 S CB 0.648 63.826 63.200 -0.036 0.000 1.143 240 S HN 0.701 nan 8.310 nan 0.000 0.655 241 G N 0.924 109.925 108.800 0.335 0.000 2.719 241 G HA2 0.721 4.681 3.960 0.000 0.000 0.298 241 G HA3 0.721 4.681 3.960 0.000 0.000 0.298 241 G C -1.567 173.472 174.900 0.232 0.000 1.411 241 G CA -0.707 44.561 45.100 0.280 0.000 0.991 241 G HN 0.360 nan 8.290 nan 0.000 0.509 242 I N 0.673 121.326 120.570 0.138 0.000 2.680 242 I HA 0.661 4.831 4.170 0.000 0.000 0.291 242 I C -0.262 175.831 176.117 -0.040 0.000 1.244 242 I CA -0.763 60.527 61.300 -0.018 0.000 1.042 242 I CB 2.337 40.223 38.000 -0.190 0.000 1.277 242 I HN 0.812 nan 8.210 nan 0.000 0.423 243 A N 3.737 126.529 122.820 -0.047 0.000 2.574 243 A HA 0.828 5.148 4.320 0.000 0.000 0.297 243 A C -0.295 177.259 177.584 -0.050 0.000 1.062 243 A CA -0.445 51.554 52.037 -0.064 0.000 0.686 243 A CB 1.412 20.365 19.000 -0.079 0.000 1.285 243 A HN 0.831 nan 8.150 nan 0.000 0.403 244 G N 0.459 109.225 108.800 -0.057 0.000 2.559 244 G HA2 0.330 4.290 3.960 0.000 0.000 0.235 244 G HA3 0.330 4.290 3.960 0.000 0.000 0.235 244 G C 0.569 175.434 174.900 -0.058 0.000 1.266 244 G CA 0.592 45.659 45.100 -0.055 0.000 0.847 244 G HN 0.944 nan 8.290 nan 0.000 0.583 245 D N 0.432 120.787 120.400 -0.075 0.000 2.123 245 D HA -0.193 4.447 4.640 0.000 0.000 0.196 245 D C 1.873 178.121 176.300 -0.087 0.000 0.992 245 D CA 1.428 55.383 54.000 -0.075 0.000 0.833 245 D CB -0.197 40.552 40.800 -0.086 0.000 0.954 245 D HN 0.389 nan 8.370 nan 0.000 0.455 246 Q N -0.076 119.636 119.800 -0.146 0.000 2.172 246 Q HA -0.065 4.275 4.340 0.000 0.000 0.200 246 Q C 2.277 178.266 176.000 -0.018 0.000 0.964 246 Q CA 1.060 56.800 55.803 -0.105 0.000 0.855 246 Q CB -0.347 28.297 28.738 -0.158 0.000 0.918 246 Q HN 0.471 nan 8.270 nan 0.000 0.444 247 Q N 0.549 120.337 119.800 -0.020 0.000 2.167 247 Q HA -0.002 4.338 4.340 0.000 0.000 0.202 247 Q C 1.961 177.992 176.000 0.053 0.000 0.970 247 Q CA 1.472 57.283 55.803 0.013 0.000 0.855 247 Q CB -0.297 28.429 28.738 -0.021 0.000 0.911 247 Q HN 0.416 nan 8.270 nan 0.000 0.438 248 A N 0.376 123.216 122.820 0.034 0.000 1.969 248 A HA -0.021 4.299 4.320 0.000 0.000 0.218 248 A C 2.174 179.827 177.584 0.115 0.000 1.169 248 A CA 1.448 53.534 52.037 0.081 0.000 0.635 248 A CB -0.663 18.360 19.000 0.038 0.000 0.810 248 A HN 0.371 nan 8.150 nan 0.000 0.445 249 A N -0.626 122.235 122.820 0.068 0.000 1.929 249 A HA 0.093 4.413 4.320 0.000 0.000 0.216 249 A C 2.046 179.685 177.584 0.090 0.000 1.176 249 A CA 1.427 53.502 52.037 0.062 0.000 0.628 249 A CB -0.501 18.524 19.000 0.042 0.000 0.816 249 A HN 0.581 nan 8.150 nan 0.000 0.444 250 L N -1.813 119.476 121.223 0.110 0.000 2.083 250 L HA -0.048 4.292 4.340 0.000 0.000 0.209 250 L C 2.084 179.059 176.870 0.175 0.000 1.083 250 L CA 1.804 56.718 54.840 0.122 0.000 0.752 250 L CB -0.618 41.510 42.059 0.115 0.000 0.899 250 L HN 0.392 nan 8.230 nan 0.000 0.433 251 F N 0.010 119.985 119.950 0.042 0.000 2.163 251 F HA 0.082 4.609 4.527 0.000 0.000 0.297 251 F C 2.246 178.120 175.800 0.123 0.000 1.094 251 F CA 1.313 59.359 58.000 0.077 0.000 1.290 251 F CB -0.830 38.218 39.000 0.081 0.000 1.017 251 F HN 0.111 nan 8.300 nan 0.000 0.483 252 G N -0.901 107.971 108.800 0.120 0.000 2.484 252 G HA2 -0.157 3.803 3.960 0.000 0.000 0.218 252 G HA3 -0.157 3.803 3.960 0.000 0.000 0.218 252 G C 1.374 176.282 174.900 0.013 0.000 1.130 252 G CA 0.207 45.298 45.100 -0.016 0.000 0.784 252 G HN 0.317 nan 8.290 nan 0.000 0.543 253 Q N -0.243 119.572 119.800 0.025 0.000 2.444 253 Q HA 0.206 4.546 4.340 0.000 0.000 0.206 253 Q C 1.013 177.006 176.000 -0.012 0.000 0.948 253 Q CA -0.121 55.694 55.803 0.019 0.000 0.946 253 Q CB 0.089 28.850 28.738 0.038 0.000 1.027 253 Q HN 0.560 nan 8.270 nan 0.000 0.513 254 L N -0.294 120.890 121.223 -0.065 0.000 3.839 254 L HA -0.247 4.093 4.340 0.000 0.000 0.416 254 L C -0.392 176.434 176.870 -0.072 0.000 1.195 254 L CA -0.208 54.541 54.840 -0.151 0.000 0.946 254 L CB -2.325 39.642 42.059 -0.154 0.000 1.891 254 L HN 0.243 nan 8.230 nan 0.000 0.963 255 C N 0.712 120.008 119.300 -0.007 0.000 2.518 255 C HA 0.317 4.778 4.460 0.000 0.000 0.456 255 C C 1.877 176.906 174.990 0.064 0.000 1.016 255 C CA 0.063 59.100 59.018 0.031 0.000 1.210 255 C CB -0.981 26.790 27.740 0.051 0.000 1.542 255 C HN 0.504 nan 8.230 nan 0.000 0.545 256 V N -0.986 118.952 119.914 0.040 0.000 3.477 256 V HA 0.320 4.441 4.120 0.000 0.000 0.297 256 V C 0.320 176.448 176.094 0.057 0.000 1.433 256 V CA 0.065 62.411 62.300 0.076 0.000 1.052 256 V CB -0.624 31.235 31.823 0.059 0.000 0.895 256 V HN 0.612 nan 8.190 nan 0.000 0.438 257 K N 1.380 121.804 120.400 0.040 0.000 2.316 257 K HA 0.470 4.790 4.320 0.000 0.000 0.251 257 K C -0.337 176.287 176.600 0.040 0.000 0.934 257 K CA -0.602 55.706 56.287 0.035 0.000 0.802 257 K CB 2.555 35.067 32.500 0.019 0.000 1.171 257 K HN 0.332 nan 8.250 nan 0.000 0.426 258 E N 0.711 120.936 120.200 0.041 0.000 2.765 258 E HA -0.153 4.197 4.350 0.000 0.000 0.256 258 E C 0.613 177.235 176.600 0.036 0.000 0.935 258 E CA 1.496 57.921 56.400 0.042 0.000 0.954 258 E CB 0.000 29.723 29.700 0.037 0.000 0.908 258 E HN 0.799 nan 8.360 nan 0.000 0.500 259 G N 3.801 112.624 108.800 0.039 0.000 2.217 259 G HA2 -0.291 3.669 3.960 0.000 0.000 0.246 259 G HA3 -0.291 3.669 3.960 0.000 0.000 0.246 259 G C 0.300 175.222 174.900 0.036 0.000 0.990 259 G CA 0.241 45.362 45.100 0.035 0.000 0.627 259 G HN 0.525 nan 8.290 nan 0.000 0.522 260 M N 1.304 120.927 119.600 0.038 0.000 2.200 260 M HA 0.567 5.047 4.480 0.000 0.000 0.355 260 M C 0.389 176.713 176.300 0.040 0.000 1.283 260 M CA 0.584 55.906 55.300 0.037 0.000 1.124 260 M CB 1.365 33.985 32.600 0.033 0.000 1.625 260 M HN 0.593 nan 8.290 nan 0.000 0.463 261 A N 3.464 126.306 122.820 0.035 0.000 2.454 261 A HA 0.875 5.196 4.320 0.000 0.000 0.302 261 A C -1.157 176.446 177.584 0.033 0.000 1.079 261 A CA -0.865 51.192 52.037 0.034 0.000 0.731 261 A CB 1.643 20.656 19.000 0.022 0.000 1.299 261 A HN 0.779 nan 8.150 nan 0.000 0.413 262 K N 0.529 120.950 120.400 0.035 0.000 2.477 262 K HA 0.719 5.039 4.320 0.000 0.000 0.255 262 K C -1.215 175.394 176.600 0.015 0.000 0.952 262 K CA -0.618 55.691 56.287 0.036 0.000 0.826 262 K CB 1.481 34.012 32.500 0.051 0.000 1.331 262 K HN 0.389 nan 8.250 nan 0.000 0.437 263 N N 0.200 118.899 118.700 -0.002 0.000 2.354 263 N HA 0.408 5.148 4.740 0.000 0.000 0.287 263 N C -1.560 173.893 175.510 -0.095 0.000 1.016 263 N CA -0.428 52.556 53.050 -0.109 0.000 0.871 263 N CB 2.055 40.378 38.487 -0.273 0.000 1.299 263 N HN 0.677 nan 8.380 nan 0.000 0.482 264 T N 3.639 118.147 114.554 -0.077 0.000 2.743 264 T HA 0.293 4.644 4.350 0.000 0.000 0.292 264 T C -0.643 174.029 174.700 -0.048 0.000 0.972 264 T CA -0.090 62.034 62.100 0.041 0.000 0.967 264 T CB -0.167 68.780 68.868 0.132 0.000 0.926 264 T HN 0.237 nan 8.240 nan 0.000 0.459 265 Y N 2.233 122.589 120.300 0.093 0.000 2.365 265 Y HA 0.575 5.125 4.550 0.000 0.000 0.340 265 Y C 1.028 176.997 175.900 0.116 0.000 1.016 265 Y CA -0.159 57.991 58.100 0.083 0.000 1.196 265 Y CB 1.000 39.486 38.460 0.044 0.000 1.167 265 Y HN 0.847 nan 8.280 nan 0.000 0.509 266 G N 0.268 109.218 108.800 0.251 0.000 3.137 266 G HA2 0.198 4.159 3.960 0.000 0.000 0.196 266 G HA3 0.198 4.159 3.960 0.000 0.000 0.196 266 G C 0.781 175.810 174.900 0.214 0.000 1.135 266 G CA -0.067 45.175 45.100 0.237 0.000 0.803 266 G HN 0.443 nan 8.290 nan 0.000 0.619 267 T N -1.701 112.990 114.554 0.228 0.000 2.759 267 T HA 0.252 4.602 4.350 0.000 0.000 0.269 267 T C 1.230 176.043 174.700 0.189 0.000 1.042 267 T CA 1.562 63.787 62.100 0.209 0.000 1.140 267 T CB -0.400 68.602 68.868 0.223 0.000 0.864 267 T HN 1.019 nan 8.240 nan 0.000 0.455 268 G N -0.991 107.930 108.800 0.201 0.000 2.788 268 G HA2 0.546 4.506 3.960 0.000 0.000 0.293 268 G HA3 0.546 4.506 3.960 0.000 0.000 0.293 268 G C -1.311 173.532 174.900 -0.095 0.000 1.305 268 G CA -0.827 44.296 45.100 0.038 0.000 1.005 268 G HN 0.464 nan 8.290 nan 0.000 0.496 269 C N -0.633 118.460 119.300 -0.345 0.000 2.456 269 C HA 0.720 5.180 4.460 0.000 0.000 0.325 269 C C -1.162 173.464 174.990 -0.607 0.000 1.217 269 C CA -0.533 58.264 59.018 -0.368 0.000 1.687 269 C CB 0.239 27.739 27.740 -0.401 0.000 2.270 269 C HN 0.486 nan 8.230 nan 0.000 0.499 270 F N 2.906 122.780 119.950 -0.127 0.000 2.496 270 F HA 0.518 5.045 4.527 0.000 0.000 0.341 270 F C 0.130 175.873 175.800 -0.094 0.000 1.134 270 F CA -0.420 57.531 58.000 -0.080 0.000 0.968 270 F CB 1.080 40.059 39.000 -0.035 0.000 1.205 270 F HN 0.429 nan 8.300 nan 0.000 0.436 271 M N 5.086 124.703 119.600 0.029 0.000 2.268 271 M HA 0.718 5.199 4.480 0.000 0.000 0.344 271 M C -1.963 174.370 176.300 0.055 0.000 1.106 271 M CA -0.546 54.755 55.300 0.001 0.000 1.010 271 M CB 0.973 33.538 32.600 -0.058 0.000 1.649 271 M HN 0.538 nan 8.290 nan 0.000 0.443 272 L N 5.372 126.630 121.223 0.058 0.000 2.388 272 L HA 0.680 5.020 4.340 0.000 0.000 0.264 272 L C -0.884 176.019 176.870 0.054 0.000 0.998 272 L CA -0.284 54.596 54.840 0.068 0.000 0.817 272 L CB 2.239 44.345 42.059 0.078 0.000 1.338 272 L HN 0.841 nan 8.230 nan 0.000 0.414 273 M N 2.986 122.620 119.600 0.057 0.000 2.263 273 M HA 0.446 4.926 4.480 0.000 0.000 0.295 273 M C -1.023 175.315 176.300 0.063 0.000 1.028 273 M CA -0.496 54.836 55.300 0.053 0.000 0.921 273 M CB 1.615 34.240 32.600 0.042 0.000 1.601 273 M HN 0.684 nan 8.290 nan 0.000 0.440 274 N N 2.574 121.313 118.700 0.065 0.000 2.492 274 N HA 0.059 4.800 4.740 0.000 0.000 0.262 274 N C -0.126 175.427 175.510 0.072 0.000 1.202 274 N CA 0.903 53.996 53.050 0.073 0.000 0.926 274 N CB 1.009 39.541 38.487 0.074 0.000 1.078 274 N HN 0.822 nan 8.380 nan 0.000 0.454 275 T N 0.482 115.091 114.554 0.091 0.000 3.252 275 T HA 0.391 4.741 4.350 0.000 0.000 0.286 275 T C 0.977 175.737 174.700 0.100 0.000 1.013 275 T CA 0.174 62.326 62.100 0.088 0.000 0.914 275 T CB -0.306 68.614 68.868 0.087 0.000 1.131 275 T HN 0.738 nan 8.240 nan 0.000 0.529 276 G N 2.709 111.565 108.800 0.094 0.000 2.550 276 G HA2 -0.298 3.662 3.960 0.000 0.000 0.277 276 G HA3 -0.298 3.662 3.960 0.000 0.000 0.277 276 G C 0.389 175.369 174.900 0.134 0.000 1.190 276 G CA 0.298 45.451 45.100 0.088 0.000 0.971 276 G HN 0.493 nan 8.290 nan 0.000 0.559 277 E N 0.903 121.181 120.200 0.130 0.000 2.479 277 E HA 0.130 4.480 4.350 0.000 0.000 0.193 277 E C 0.972 177.728 176.600 0.261 0.000 1.049 277 E CA 0.699 57.211 56.400 0.188 0.000 0.870 277 E CB 0.178 29.939 29.700 0.102 0.000 0.944 277 E HN 0.599 nan 8.360 nan 0.000 0.492 278 K N 0.704 121.200 120.400 0.159 0.000 2.244 278 K HA 0.546 4.866 4.320 0.000 0.000 0.260 278 K C -0.661 175.855 176.600 -0.139 0.000 0.951 278 K CA -0.697 55.583 56.287 -0.011 0.000 0.826 278 K CB 1.673 34.164 32.500 -0.015 0.000 1.108 278 K HN -0.159 nan 8.250 nan 0.000 0.433 279 A N 3.605 126.110 122.820 -0.525 0.000 2.451 279 A HA 0.297 4.617 4.320 0.000 0.000 0.266 279 A C -0.296 177.178 177.584 -0.184 0.000 1.119 279 A CA -0.644 51.063 52.037 -0.550 0.000 0.786 279 A CB 0.216 18.783 19.000 -0.722 0.000 1.061 279 A HN 0.540 nan 8.150 nan 0.000 0.503 280 V N 4.404 124.269 119.914 -0.083 0.000 2.364 280 V HA 0.182 4.302 4.120 0.000 0.000 0.272 280 V C 0.631 176.710 176.094 -0.026 0.000 1.036 280 V CA -0.537 61.741 62.300 -0.037 0.000 0.880 280 V CB 0.996 32.816 31.823 -0.005 0.000 0.991 280 V HN 0.926 nan 8.190 nan 0.000 0.460 281 K N 3.264 123.647 120.400 -0.029 0.000 2.368 281 K HA 0.245 4.565 4.320 0.000 0.000 0.282 281 K C 0.307 176.902 176.600 -0.008 0.000 1.035 281 K CA 0.036 56.310 56.287 -0.022 0.000 0.973 281 K CB 0.661 33.140 32.500 -0.035 0.000 0.957 281 K HN 0.714 nan 8.250 nan 0.000 0.474 282 S N 2.817 118.518 115.700 0.001 0.000 2.537 282 S HA 0.070 4.540 4.470 0.000 0.000 0.275 282 S C 0.359 174.969 174.600 0.016 0.000 1.272 282 S CA -0.554 57.656 58.200 0.018 0.000 1.050 282 S CB 0.653 63.876 63.200 0.039 0.000 0.961 282 S HN 0.752 nan 8.310 nan 0.000 0.496 283 E N 3.128 123.342 120.200 0.022 0.000 2.603 283 E HA 0.251 4.601 4.350 0.000 0.000 0.211 283 E C -0.105 176.518 176.600 0.040 0.000 0.995 283 E CA -0.334 56.082 56.400 0.026 0.000 0.990 283 E CB 0.076 29.787 29.700 0.018 0.000 1.036 283 E HN 0.532 nan 8.360 nan 0.000 0.475 284 N N 0.777 119.505 118.700 0.047 0.000 2.197 284 N HA 0.119 4.859 4.740 0.000 0.000 0.228 284 N C 0.498 176.050 175.510 0.069 0.000 1.212 284 N CA 0.603 53.682 53.050 0.049 0.000 0.883 284 N CB 1.701 40.208 38.487 0.034 0.000 1.107 284 N HN 0.376 nan 8.380 nan 0.000 0.519 285 G N 1.206 110.077 108.800 0.119 0.000 2.130 285 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 285 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 285 G C -0.104 175.011 174.900 0.357 0.000 0.999 285 G CA -0.122 45.123 45.100 0.242 0.000 0.686 285 G HN 0.173 nan 8.290 nan 0.000 0.515 286 L N -0.621 120.732 121.223 0.216 0.000 2.397 286 L HA 0.759 5.099 4.340 0.000 0.000 0.266 286 L C 0.923 177.905 176.870 0.187 0.000 1.040 286 L CA -1.324 53.656 54.840 0.234 0.000 0.800 286 L CB 1.051 43.190 42.059 0.132 0.000 1.324 286 L HN -0.012 nan 8.230 nan 0.000 0.469 287 L N 0.014 121.355 121.223 0.196 0.000 2.322 287 L HA 0.457 4.797 4.340 0.000 0.000 0.279 287 L C -0.462 176.454 176.870 0.076 0.000 1.036 287 L CA -0.370 54.544 54.840 0.123 0.000 0.807 287 L CB 1.753 43.925 42.059 0.188 0.000 1.226 287 L HN 0.543 nan 8.230 nan 0.000 0.433 288 T N 0.890 115.458 114.554 0.023 0.000 2.771 288 T HA 0.490 4.841 4.350 0.000 0.000 0.281 288 T C -0.184 174.536 174.700 0.032 0.000 0.982 288 T CA -0.297 61.821 62.100 0.031 0.000 0.978 288 T CB 1.779 70.646 68.868 -0.001 0.000 0.930 288 T HN 0.621 nan 8.240 nan 0.000 0.447 289 T N 2.170 116.776 114.554 0.087 0.000 2.841 289 T HA 0.668 5.018 4.350 0.000 0.000 0.296 289 T C -1.015 173.746 174.700 0.102 0.000 1.166 289 T CA -0.665 61.480 62.100 0.075 0.000 1.007 289 T CB 0.824 69.717 68.868 0.041 0.000 1.253 289 T HN 0.450 nan 8.240 nan 0.000 0.511 290 I N 2.332 122.906 120.570 0.006 0.000 2.396 290 I HA 0.661 4.831 4.170 0.000 0.000 0.292 290 I C 0.502 176.550 176.117 -0.115 0.000 0.999 290 I CA -0.475 60.735 61.300 -0.151 0.000 1.310 290 I CB 1.374 39.263 38.000 -0.186 0.000 1.404 290 I HN 0.737 nan 8.210 nan 0.000 0.496 291 A N 4.942 127.661 122.820 -0.167 0.000 2.486 291 A HA 0.785 5.105 4.320 0.000 0.000 0.277 291 A C -1.392 176.116 177.584 -0.126 0.000 1.282 291 A CA -0.479 51.504 52.037 -0.090 0.000 0.784 291 A CB 1.310 20.300 19.000 -0.017 0.000 1.350 291 A HN 0.717 nan 8.150 nan 0.000 0.454 292 C N 0.274 119.522 119.300 -0.087 0.000 2.322 292 C HA 0.741 5.202 4.460 0.000 0.000 0.324 292 C C 1.092 176.118 174.990 0.060 0.000 1.284 292 C CA -0.345 58.592 59.018 -0.135 0.000 1.606 292 C CB 0.257 27.691 27.740 -0.511 0.000 2.251 292 C HN 1.069 nan 8.230 nan 0.000 0.502 293 G N 2.891 111.723 108.800 0.052 0.000 2.543 293 G HA2 0.462 4.422 3.960 0.000 0.000 0.290 293 G HA3 0.462 4.422 3.960 0.000 0.000 0.290 293 G C -1.626 173.428 174.900 0.256 0.000 1.310 293 G CA -0.739 44.443 45.100 0.137 0.000 1.025 293 G HN 0.436 nan 8.290 nan 0.000 0.502 294 P HA -0.075 nan 4.420 nan 0.000 0.218 294 P C 1.524 178.936 177.300 0.187 0.000 1.146 294 P CA 2.037 65.231 63.100 0.157 0.000 0.813 294 P CB 0.121 31.854 31.700 0.055 0.000 0.778 295 T N -6.188 108.458 114.554 0.153 0.000 3.182 295 T HA 0.506 4.856 4.350 0.000 0.000 0.277 295 T C 1.149 175.923 174.700 0.122 0.000 1.013 295 T CA 0.134 62.316 62.100 0.137 0.000 0.900 295 T CB -0.588 68.329 68.868 0.081 0.000 1.098 295 T HN 0.224 nan 8.240 nan 0.000 0.543 296 G N 2.080 110.945 108.800 0.109 0.000 2.132 296 G HA2 -0.215 3.745 3.960 0.000 0.000 0.234 296 G HA3 -0.215 3.745 3.960 0.000 0.000 0.234 296 G C -0.173 174.712 174.900 -0.026 0.000 0.989 296 G CA 0.075 45.155 45.100 -0.034 0.000 0.676 296 G HN 0.968 nan 8.290 nan 0.000 0.522 297 E N 0.528 120.728 120.200 0.000 0.000 2.314 297 E HA 0.499 4.849 4.350 0.000 0.000 0.262 297 E C 0.339 176.897 176.600 -0.069 0.000 1.093 297 E CA -0.730 55.662 56.400 -0.013 0.000 0.908 297 E CB 1.558 31.258 29.700 0.000 0.000 1.091 297 E HN 0.320 nan 8.360 nan 0.000 0.425 298 V N 2.864 122.700 119.914 -0.129 0.000 2.509 298 V HA -0.016 4.104 4.120 0.000 0.000 0.297 298 V C 0.505 176.440 176.094 -0.266 0.000 1.014 298 V CA 0.574 62.710 62.300 -0.273 0.000 1.127 298 V CB -0.953 30.610 31.823 -0.434 0.000 0.925 298 V HN 0.607 nan 8.190 nan 0.000 0.480 299 N N 2.895 121.412 118.700 -0.305 0.000 2.653 299 N HA 0.646 5.386 4.740 0.000 0.000 0.294 299 N C -1.574 173.643 175.510 -0.488 0.000 1.305 299 N CA -0.765 52.145 53.050 -0.233 0.000 0.827 299 N CB 2.071 40.529 38.487 -0.049 0.000 1.415 299 N HN 0.481 nan 8.380 nan 0.000 0.546 300 Y N -0.110 120.182 120.300 -0.015 0.000 2.630 300 Y HA 0.737 5.287 4.550 0.000 0.000 0.337 300 Y C -0.282 175.620 175.900 0.004 0.000 1.051 300 Y CA -0.714 57.374 58.100 -0.019 0.000 1.121 300 Y CB 1.985 40.425 38.460 -0.033 0.000 1.299 300 Y HN 0.503 nan 8.280 nan 0.000 0.498 301 A N 1.128 124.060 122.820 0.187 0.000 2.594 301 A HA 0.757 5.078 4.320 0.000 0.000 0.295 301 A C -2.015 175.632 177.584 0.105 0.000 1.071 301 A CA -0.710 51.395 52.037 0.114 0.000 0.685 301 A CB 1.147 20.196 19.000 0.081 0.000 1.285 301 A HN 0.681 nan 8.150 nan 0.000 0.405 302 L N 1.012 122.285 121.223 0.084 0.000 2.325 302 L HA 0.715 5.055 4.340 0.000 0.000 0.279 302 L C 0.247 177.169 176.870 0.087 0.000 1.054 302 L CA -0.237 54.650 54.840 0.078 0.000 0.804 302 L CB 1.658 43.754 42.059 0.062 0.000 1.200 302 L HN 0.891 nan 8.230 nan 0.000 0.436 303 E N 1.084 121.349 120.200 0.108 0.000 2.331 303 E HA 0.677 5.027 4.350 0.000 0.000 0.275 303 E C -1.338 175.356 176.600 0.157 0.000 0.895 303 E CA -0.697 55.782 56.400 0.132 0.000 0.753 303 E CB 2.424 32.222 29.700 0.164 0.000 1.216 303 E HN 0.669 nan 8.360 nan 0.000 0.434 304 G N 1.283 110.148 108.800 0.108 0.000 2.731 304 G HA2 0.669 4.629 3.960 0.000 0.000 0.298 304 G HA3 0.669 4.629 3.960 0.000 0.000 0.298 304 G C -1.569 173.284 174.900 -0.078 0.000 1.424 304 G CA -0.289 44.840 45.100 0.047 0.000 1.029 304 G HN 0.512 nan 8.290 nan 0.000 0.518 305 A N 1.249 123.930 122.820 -0.232 0.000 2.331 305 A HA 0.754 5.074 4.320 0.000 0.000 0.320 305 A C -0.494 176.590 177.584 -0.833 0.000 1.138 305 A CA -0.587 51.108 52.037 -0.569 0.000 0.790 305 A CB 1.758 20.451 19.000 -0.512 0.000 1.206 305 A HN 1.100 nan 8.150 nan 0.000 0.470 306 V N 3.625 123.136 119.914 -0.672 0.000 2.348 306 V HA 0.212 4.332 4.120 0.000 0.000 0.270 306 V C 0.337 176.211 176.094 -0.367 0.000 1.037 306 V CA -0.039 61.964 62.300 -0.495 0.000 0.872 306 V CB 0.188 31.848 31.823 -0.272 0.000 1.002 306 V HN 0.881 nan 8.190 nan 0.000 0.464 307 F N 2.855 122.679 119.950 -0.211 0.000 2.293 307 F HA 0.210 4.737 4.527 0.000 0.000 0.297 307 F C 1.236 176.992 175.800 -0.073 0.000 1.089 307 F CA 0.600 58.518 58.000 -0.137 0.000 1.377 307 F CB 0.054 38.984 39.000 -0.115 0.000 1.051 307 F HN 0.293 nan 8.300 nan 0.000 0.511 308 M N -0.070 119.574 119.600 0.072 0.000 2.036 308 M HA 0.484 4.964 4.480 0.000 0.000 0.337 308 M C 0.307 176.611 176.300 0.007 0.000 1.012 308 M CA -0.205 55.107 55.300 0.020 0.000 0.962 308 M CB 0.637 33.160 32.600 -0.127 0.000 1.423 308 M HN 0.101 nan 8.290 nan 0.000 0.405 309 A N 2.704 125.561 122.820 0.061 0.000 2.039 309 A HA 0.623 4.943 4.320 0.000 0.000 0.205 309 A C 1.649 179.311 177.584 0.130 0.000 2.297 309 A CA 0.676 52.764 52.037 0.085 0.000 1.472 309 A CB -1.101 17.951 19.000 0.086 0.000 1.030 309 A HN 0.701 nan 8.150 nan 0.000 0.511 310 G N 0.265 109.158 108.800 0.155 0.000 2.505 310 G HA2 -0.089 3.872 3.960 0.000 0.000 0.220 310 G HA3 -0.089 3.872 3.960 0.000 0.000 0.220 310 G C 1.640 176.643 174.900 0.173 0.000 1.145 310 G CA 2.080 47.277 45.100 0.163 0.000 0.761 310 G HN 1.165 nan 8.290 nan 0.000 0.571 311 A N 1.101 124.025 122.820 0.174 0.000 2.032 311 A HA -0.102 4.219 4.320 0.000 0.000 0.221 311 A C 2.710 180.463 177.584 0.282 0.000 1.165 311 A CA 2.688 54.847 52.037 0.204 0.000 0.645 311 A CB -0.652 18.461 19.000 0.188 0.000 0.807 311 A HN 0.829 nan 8.150 nan 0.000 0.453 312 S N -0.454 115.395 115.700 0.248 0.000 2.428 312 S HA -0.035 4.435 4.470 0.000 0.000 0.230 312 S C 1.644 176.501 174.600 0.428 0.000 1.014 312 S CA 1.097 59.506 58.200 0.348 0.000 0.957 312 S CB -0.345 62.945 63.200 0.149 0.000 0.784 312 S HN 0.372 nan 8.310 nan 0.000 0.499 313 I N 1.928 122.671 120.570 0.288 0.000 2.500 313 I HA 0.003 4.173 4.170 0.000 0.000 0.252 313 I C 2.738 178.984 176.117 0.214 0.000 1.142 313 I CA 1.034 62.476 61.300 0.237 0.000 1.451 313 I CB -1.518 36.587 38.000 0.176 0.000 1.093 313 I HN 0.376 nan 8.210 nan 0.000 0.430 314 Q N 0.492 120.425 119.800 0.223 0.000 2.124 314 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 314 Q C 2.178 178.301 176.000 0.206 0.000 0.977 314 Q CA 1.789 57.701 55.803 0.182 0.000 0.850 314 Q CB -0.517 28.325 28.738 0.172 0.000 0.901 314 Q HN 0.493 nan 8.270 nan 0.000 0.429 315 W N 0.336 121.690 121.300 0.090 0.000 2.335 315 W HA -0.164 4.496 4.660 0.000 0.000 0.311 315 W C 1.329 177.857 176.519 0.015 0.000 1.213 315 W CA 1.681 59.046 57.345 0.033 0.000 1.274 315 W CB -0.375 29.129 29.460 0.073 0.000 1.148 315 W HN 0.206 nan 8.180 nan 0.000 0.498 316 L N 0.360 121.595 121.223 0.020 0.000 2.042 316 L HA -0.237 4.103 4.340 0.000 0.000 0.210 316 L C 2.824 179.586 176.870 -0.180 0.000 1.076 316 L CA 1.972 56.684 54.840 -0.212 0.000 0.749 316 L CB -1.051 41.011 42.059 0.004 0.000 0.893 316 L HN 0.064 nan 8.230 nan 0.000 0.432 317 R N 0.335 120.807 120.500 -0.046 0.000 2.075 317 R HA -0.168 4.172 4.340 0.000 0.000 0.230 317 R C 1.773 178.028 176.300 -0.075 0.000 1.140 317 R CA 2.194 58.280 56.100 -0.023 0.000 0.928 317 R CB -0.107 30.216 30.300 0.038 0.000 0.834 317 R HN 0.275 nan 8.270 nan 0.000 0.429 318 D N -0.425 119.935 120.400 -0.066 0.000 2.271 318 D HA -0.048 4.593 4.640 0.000 0.000 0.206 318 D C 1.637 177.859 176.300 -0.129 0.000 0.967 318 D CA 0.812 54.771 54.000 -0.069 0.000 0.867 318 D CB 0.213 41.003 40.800 -0.017 0.000 0.960 318 D HN 0.302 nan 8.370 nan 0.000 0.509 319 E N -0.411 119.645 120.200 -0.240 0.000 2.228 319 E HA 0.131 4.481 4.350 0.000 0.000 0.197 319 E C 1.891 178.234 176.600 -0.428 0.000 0.909 319 E CA 0.280 56.497 56.400 -0.304 0.000 0.911 319 E CB 0.103 29.621 29.700 -0.303 0.000 0.887 319 E HN 0.145 nan 8.360 nan 0.000 0.481 320 M N 0.500 119.706 119.600 -0.658 0.000 2.514 320 M HA 0.096 4.576 4.480 0.000 0.000 0.258 320 M C 0.400 176.494 176.300 -0.343 0.000 1.119 320 M CA 0.488 55.449 55.300 -0.565 0.000 1.111 320 M CB -0.453 31.666 32.600 -0.803 0.000 1.390 320 M HN 0.005 nan 8.290 nan 0.000 0.475 321 K N 0.245 120.474 120.400 -0.285 0.000 2.960 321 K HA -0.193 4.127 4.320 0.000 0.000 0.259 321 K C 0.612 177.118 176.600 -0.157 0.000 1.025 321 K CA 0.237 56.420 56.287 -0.172 0.000 0.756 321 K CB -2.178 30.241 32.500 -0.134 0.000 1.221 321 K HN 0.333 nan 8.250 nan 0.000 0.483 322 L N 0.388 121.488 121.223 -0.204 0.000 2.610 322 L HA 0.169 4.509 4.340 0.000 0.000 0.232 322 L C 1.056 177.822 176.870 -0.173 0.000 1.149 322 L CA 0.445 55.144 54.840 -0.235 0.000 0.872 322 L CB -0.109 41.771 42.059 -0.298 0.000 0.992 322 L HN 0.344 nan 8.230 nan 0.000 0.447 323 I N -4.020 116.531 120.570 -0.030 0.000 3.021 323 I HA 0.524 4.694 4.170 0.000 0.000 0.305 323 I C -1.619 174.576 176.117 0.131 0.000 1.434 323 I CA -0.914 60.475 61.300 0.148 0.000 0.969 323 I CB 2.118 40.248 38.000 0.218 0.000 1.328 323 I HN -0.049 nan 8.210 nan 0.000 0.486 324 N N 0.455 119.266 118.700 0.186 0.000 3.526 324 N HA 0.286 5.027 4.740 0.000 0.000 0.328 324 N C -0.478 175.076 175.510 0.073 0.000 1.601 324 N CA -0.507 52.609 53.050 0.111 0.000 0.834 324 N CB 0.225 38.767 38.487 0.092 0.000 1.983 324 N HN 0.644 nan 8.380 nan 0.000 0.579 325 D N -0.572 119.840 120.400 0.020 0.000 2.183 325 D HA 0.025 4.665 4.640 0.000 0.000 0.203 325 D C 1.404 177.650 176.300 -0.089 0.000 0.969 325 D CA 1.450 55.438 54.000 -0.020 0.000 0.842 325 D CB 0.097 40.883 40.800 -0.023 0.000 0.957 325 D HN 0.593 nan 8.370 nan 0.000 0.484 326 A N 0.013 122.746 122.820 -0.144 0.000 1.898 326 A HA -0.082 4.238 4.320 0.000 0.000 0.214 326 A C 0.663 177.929 177.584 -0.530 0.000 1.183 326 A CA 0.759 52.580 52.037 -0.360 0.000 0.622 326 A CB -0.246 18.494 19.000 -0.433 0.000 0.824 326 A HN 0.217 nan 8.150 nan 0.000 0.444 327 Y N 1.363 121.533 120.300 -0.217 0.000 2.837 327 Y HA 0.289 4.839 4.550 0.000 0.000 0.356 327 Y C -0.483 175.352 175.900 -0.108 0.000 1.035 327 Y CA -1.551 56.340 58.100 -0.348 0.000 1.165 327 Y CB 0.442 38.817 38.460 -0.141 0.000 1.147 327 Y HN 0.445 nan 8.280 nan 0.000 0.628 328 D N -1.415 118.981 120.400 -0.006 0.000 2.344 328 D HA 0.025 4.665 4.640 0.000 0.000 0.244 328 D C 1.239 177.621 176.300 0.138 0.000 1.134 328 D CA -0.178 53.872 54.000 0.084 0.000 0.930 328 D CB 1.297 42.124 40.800 0.045 0.000 1.175 328 D HN 0.305 nan 8.370 nan 0.000 0.437 329 S N 0.249 116.061 115.700 0.186 0.000 2.402 329 S HA -0.341 4.129 4.470 0.000 0.000 0.233 329 S C 1.593 176.265 174.600 0.119 0.000 1.030 329 S CA 1.416 59.749 58.200 0.221 0.000 1.003 329 S CB -0.666 62.633 63.200 0.165 0.000 0.813 329 S HN 0.738 nan 8.310 nan 0.000 0.477 330 E N -0.018 120.219 120.200 0.062 0.000 2.208 330 E HA -0.154 4.196 4.350 0.000 0.000 0.193 330 E C 1.791 178.350 176.600 -0.068 0.000 0.988 330 E CA 0.635 57.028 56.400 -0.012 0.000 0.828 330 E CB -0.316 29.412 29.700 0.047 0.000 0.763 330 E HN 0.699 nan 8.360 nan 0.000 0.478 331 Y N 0.216 120.400 120.300 -0.193 0.000 2.097 331 Y HA -0.270 4.280 4.550 0.000 0.000 0.282 331 Y C 1.541 177.256 175.900 -0.308 0.000 1.152 331 Y CA 2.240 60.151 58.100 -0.315 0.000 1.136 331 Y CB -0.478 37.652 38.460 -0.550 0.000 0.975 331 Y HN 0.070 nan 8.280 nan 0.000 0.498 332 F N -0.568 119.388 119.950 0.009 0.000 2.234 332 F HA 0.014 4.541 4.527 0.000 0.000 0.296 332 F C 2.564 178.216 175.800 -0.248 0.000 1.089 332 F CA 0.550 58.472 58.000 -0.130 0.000 1.343 332 F CB -0.843 38.144 39.000 -0.021 0.000 1.040 332 F HN 0.140 nan 8.300 nan 0.000 0.498 333 A N 0.519 123.275 122.820 -0.107 0.000 1.873 333 A HA -0.266 4.054 4.320 0.000 0.000 0.218 333 A C 2.192 179.509 177.584 -0.444 0.000 1.193 333 A CA 2.507 54.325 52.037 -0.364 0.000 0.629 333 A CB -1.596 16.980 19.000 -0.707 0.000 0.826 333 A HN 0.400 nan 8.150 nan 0.000 0.447 334 T N -2.289 111.990 114.554 -0.459 0.000 3.155 334 T HA 0.020 4.371 4.350 0.000 0.000 0.264 334 T C 1.278 175.843 174.700 -0.225 0.000 1.160 334 T CA 1.292 63.201 62.100 -0.318 0.000 1.075 334 T CB -0.322 68.411 68.868 -0.225 0.000 0.921 334 T HN 0.534 nan 8.240 nan 0.000 0.533 335 K N 0.925 121.184 120.400 -0.235 0.000 2.418 335 K HA 0.181 4.501 4.320 0.000 0.000 0.195 335 K C 0.669 177.184 176.600 -0.142 0.000 1.035 335 K CA 0.253 56.422 56.287 -0.198 0.000 1.003 335 K CB 0.164 32.550 32.500 -0.191 0.000 0.793 335 K HN 0.534 nan 8.250 nan 0.000 0.494 336 V N -2.031 117.802 119.914 -0.136 0.000 2.914 336 V HA 0.259 4.379 4.120 0.000 0.000 0.314 336 V C 0.215 176.302 176.094 -0.013 0.000 1.084 336 V CA -1.022 61.235 62.300 -0.072 0.000 0.963 336 V CB 2.042 33.796 31.823 -0.115 0.000 1.025 336 V HN -0.133 nan 8.190 nan 0.000 0.432 337 Q N 1.795 121.624 119.800 0.049 0.000 2.319 337 Q HA 0.251 4.592 4.340 0.000 0.000 0.202 337 Q C -0.110 175.959 176.000 0.115 0.000 0.896 337 Q CA 0.462 56.311 55.803 0.076 0.000 0.942 337 Q CB 0.104 28.886 28.738 0.072 0.000 1.083 337 Q HN 1.074 nan 8.270 nan 0.000 0.510 338 N N -2.610 116.164 118.700 0.123 0.000 3.356 338 N HA -0.019 4.721 4.740 0.000 0.000 0.246 338 N C -0.002 175.608 175.510 0.166 0.000 1.480 338 N CA -0.082 53.049 53.050 0.136 0.000 0.877 338 N CB -0.031 38.530 38.487 0.123 0.000 1.431 338 N HN -0.166 nan 8.380 nan 0.000 0.500 339 T N -3.418 111.195 114.554 0.099 0.000 3.169 339 T HA 0.167 4.517 4.350 0.000 0.000 0.250 339 T C 0.387 175.016 174.700 -0.118 0.000 1.111 339 T CA 0.376 62.521 62.100 0.075 0.000 1.010 339 T CB -0.910 67.956 68.868 -0.003 0.000 0.984 339 T HN 0.692 nan 8.240 nan 0.000 0.537 340 N N 0.937 119.535 118.700 -0.170 0.000 2.708 340 N HA -0.189 4.551 4.740 0.000 0.000 0.249 340 N C 1.045 176.464 175.510 -0.152 0.000 1.097 340 N CA 1.426 54.306 53.050 -0.282 0.000 0.710 340 N CB -1.532 36.509 38.487 -0.742 0.000 1.032 340 N HN 1.083 nan 8.380 nan 0.000 0.551 341 G N -3.327 105.425 108.800 -0.081 0.000 2.175 341 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 341 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 341 G C 0.050 174.920 174.900 -0.051 0.000 0.982 341 G CA 0.153 45.238 45.100 -0.024 0.000 0.641 341 G HN 0.630 nan 8.290 nan 0.000 0.527 342 V N 0.715 120.568 119.914 -0.102 0.000 2.583 342 V HA 0.593 4.713 4.120 0.000 0.000 0.287 342 V C 0.094 176.096 176.094 -0.153 0.000 1.051 342 V CA -0.146 62.140 62.300 -0.024 0.000 1.010 342 V CB 0.806 32.642 31.823 0.023 0.000 0.988 342 V HN 0.249 nan 8.190 nan 0.000 0.478 343 Y N 2.214 122.624 120.300 0.185 0.000 2.425 343 Y HA 0.642 5.192 4.550 0.000 0.000 0.344 343 Y C -0.182 175.866 175.900 0.247 0.000 0.969 343 Y CA -0.891 57.356 58.100 0.246 0.000 1.052 343 Y CB 2.286 40.869 38.460 0.204 0.000 1.215 343 Y HN 0.312 nan 8.280 nan 0.000 0.451 344 V N 4.156 124.333 119.914 0.439 0.000 2.407 344 V HA 0.373 4.493 4.120 0.000 0.000 0.291 344 V C -0.846 175.437 176.094 0.315 0.000 1.018 344 V CA -0.876 61.595 62.300 0.286 0.000 0.842 344 V CB 1.593 33.560 31.823 0.241 0.000 0.996 344 V HN 0.542 nan 8.190 nan 0.000 0.426 345 V N 8.062 128.044 119.914 0.114 0.000 2.277 345 V HA 0.317 4.438 4.120 0.000 0.000 0.269 345 V C -1.933 174.055 176.094 -0.177 0.000 1.036 345 V CA -1.468 60.819 62.300 -0.021 0.000 0.821 345 V CB 1.534 33.214 31.823 -0.239 0.000 1.052 345 V HN 0.753 nan 8.190 nan 0.000 0.462 346 P HA 0.238 nan 4.420 nan 0.000 0.214 346 P C 0.314 177.070 177.300 -0.907 0.000 1.826 346 P CA -0.123 62.423 63.100 -0.924 0.000 0.977 346 P CB 0.547 31.751 31.700 -0.826 0.000 1.930 347 A N 0.605 123.115 122.820 -0.517 0.000 3.033 347 A HA 0.212 4.533 4.320 0.000 0.000 0.250 347 A C 1.037 178.538 177.584 -0.139 0.000 1.633 347 A CA -0.506 51.372 52.037 -0.266 0.000 1.290 347 A CB -1.663 17.241 19.000 -0.161 0.000 1.048 347 A HN 0.273 nan 8.150 nan 0.000 0.648 348 F N -0.159 119.708 119.950 -0.139 0.000 2.293 348 F HA -0.097 4.430 4.527 0.000 0.000 0.300 348 F C 2.257 177.991 175.800 -0.110 0.000 1.086 348 F CA 1.191 59.084 58.000 -0.178 0.000 1.375 348 F CB 0.215 39.071 39.000 -0.240 0.000 1.045 348 F HN 0.461 nan 8.300 nan 0.000 0.516 349 T N -1.934 112.673 114.554 0.089 0.000 3.248 349 T HA 0.603 4.953 4.350 0.000 0.000 0.271 349 T C 0.654 175.369 174.700 0.025 0.000 1.005 349 T CA 0.037 62.156 62.100 0.032 0.000 0.902 349 T CB -0.030 68.832 68.868 -0.010 0.000 1.102 349 T HN 0.449 nan 8.240 nan 0.000 0.548 350 G N 1.495 110.313 108.800 0.029 0.000 2.632 350 G HA2 -0.080 3.881 3.960 0.000 0.000 0.224 350 G HA3 -0.080 3.881 3.960 0.000 0.000 0.224 350 G C -1.036 173.878 174.900 0.024 0.000 1.341 350 G CA -0.532 44.586 45.100 0.031 0.000 0.880 350 G HN 0.673 nan 8.290 nan 0.000 0.566 351 L N 0.945 122.187 121.223 0.033 0.000 2.385 351 L HA 0.681 5.021 4.340 0.000 0.000 0.273 351 L C 1.297 178.119 176.870 -0.080 0.000 0.990 351 L CA -0.244 54.592 54.840 -0.006 0.000 0.821 351 L CB 1.810 43.868 42.059 -0.001 0.000 1.279 351 L HN 1.121 nan 8.230 nan 0.000 0.412 352 G N 1.340 109.945 108.800 -0.325 0.000 2.666 352 G HA2 0.554 4.514 3.960 0.000 0.000 0.207 352 G HA3 0.554 4.514 3.960 0.000 0.000 0.207 352 G C -0.061 174.167 174.900 -1.120 0.000 1.481 352 G CA -0.085 44.437 45.100 -0.965 0.000 1.071 352 G HN 0.727 nan 8.290 nan 0.000 0.572 353 A N 0.598 122.566 122.820 -1.419 0.000 2.531 353 A HA 0.444 4.764 4.320 0.000 0.000 0.236 353 A C -1.216 176.055 177.584 -0.522 0.000 1.062 353 A CA -0.388 51.133 52.037 -0.861 0.000 0.760 353 A CB 0.297 19.109 19.000 -0.314 0.000 0.995 353 A HN 0.407 nan 8.150 nan 0.000 0.501 354 P HA 0.129 nan 4.420 nan 0.000 0.266 354 P C -0.164 176.980 177.300 -0.259 0.000 1.381 354 P CA 0.506 63.414 63.100 -0.320 0.000 0.940 354 P CB 0.077 31.577 31.700 -0.333 0.000 1.435 355 Y N -1.985 118.265 120.300 -0.083 0.000 2.389 355 Y HA 0.175 4.725 4.550 0.000 0.000 0.292 355 Y C 0.680 176.702 175.900 0.204 0.000 1.117 355 Y CA -0.185 57.945 58.100 0.051 0.000 1.195 355 Y CB -1.002 37.448 38.460 -0.018 0.000 1.076 355 Y HN -0.165 nan 8.280 nan 0.000 0.548 356 W N 2.051 123.488 121.300 0.228 0.000 6.880 356 W HA -0.244 4.416 4.660 0.000 0.000 0.423 356 W C -0.517 176.119 176.519 0.194 0.000 1.695 356 W CA 0.539 58.005 57.345 0.202 0.000 1.126 356 W CB -1.114 28.459 29.460 0.189 0.000 2.925 356 W HN 0.072 nan 8.180 nan 0.000 1.530 357 D N 0.426 121.002 120.400 0.292 0.000 2.472 357 D HA 0.282 4.922 4.640 0.000 0.000 0.234 357 D C -1.214 175.174 176.300 0.146 0.000 1.088 357 D CA -2.423 51.720 54.000 0.239 0.000 0.882 357 D CB 1.222 42.133 40.800 0.185 0.000 1.037 357 D HN -0.139 nan 8.370 nan 0.000 0.520 358 P HA -0.065 nan 4.420 nan 0.000 0.230 358 P C 0.422 177.585 177.300 -0.229 0.000 1.158 358 P CA 0.773 63.794 63.100 -0.132 0.000 0.769 358 P CB 0.031 31.535 31.700 -0.327 0.000 0.807 359 Y N -0.676 119.700 120.300 0.128 0.000 2.462 359 Y HA 0.381 4.931 4.550 0.000 0.000 0.261 359 Y C 1.533 177.505 175.900 0.119 0.000 1.146 359 Y CA -0.590 57.574 58.100 0.106 0.000 1.283 359 Y CB -0.814 37.685 38.460 0.065 0.000 1.090 359 Y HN -0.159 nan 8.280 nan 0.000 0.526 360 A N 1.372 124.311 122.820 0.197 0.000 2.483 360 A HA 0.441 4.761 4.320 0.000 0.000 0.238 360 A C 0.381 178.034 177.584 0.115 0.000 1.070 360 A CA -0.037 52.076 52.037 0.127 0.000 0.770 360 A CB 0.288 19.298 19.000 0.017 0.000 1.008 360 A HN 0.170 nan 8.150 nan 0.000 0.497 361 R N 0.217 120.762 120.500 0.074 0.000 2.855 361 R HA 0.541 4.881 4.340 0.000 0.000 0.266 361 R C 0.295 176.516 176.300 -0.132 0.000 1.034 361 R CA -0.163 55.928 56.100 -0.015 0.000 0.944 361 R CB 1.355 31.627 30.300 -0.047 0.000 1.219 361 R HN 0.941 nan 8.270 nan 0.000 0.474 362 G N -0.137 108.606 108.800 -0.096 0.000 2.527 362 G HA2 0.497 4.457 3.960 0.000 0.000 0.248 362 G HA3 0.497 4.457 3.960 0.000 0.000 0.248 362 G C -0.836 173.924 174.900 -0.233 0.000 1.231 362 G CA 0.167 45.188 45.100 -0.131 0.000 0.838 362 G HN 0.593 nan 8.290 nan 0.000 0.570 363 A N 0.875 123.553 122.820 -0.237 0.000 2.594 363 A HA 0.733 5.053 4.320 0.000 0.000 0.295 363 A C -0.915 176.427 177.584 -0.404 0.000 1.071 363 A CA -0.647 51.150 52.037 -0.400 0.000 0.685 363 A CB 1.252 19.959 19.000 -0.488 0.000 1.285 363 A HN 0.680 nan 8.150 nan 0.000 0.405 364 I N 0.769 120.984 120.570 -0.590 0.000 2.509 364 I HA 0.632 4.802 4.170 0.000 0.000 0.293 364 I C -1.269 174.421 176.117 -0.712 0.000 1.020 364 I CA -0.342 60.718 61.300 -0.400 0.000 1.088 364 I CB 1.762 39.679 38.000 -0.138 0.000 1.267 364 I HN 0.569 nan 8.210 nan 0.000 0.430 365 F N 1.535 121.504 119.950 0.032 0.000 2.620 365 F HA 0.636 5.163 4.527 0.000 0.000 0.320 365 F C 0.998 176.845 175.800 0.079 0.000 1.069 365 F CA -0.708 57.311 58.000 0.032 0.000 0.953 365 F CB 1.871 40.872 39.000 0.003 0.000 1.322 365 F HN 0.625 nan 8.300 nan 0.000 0.479 366 G N 1.184 110.136 108.800 0.254 0.000 2.147 366 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 366 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 366 G C -0.309 174.638 174.900 0.079 0.000 1.005 366 G CA -0.350 44.849 45.100 0.165 0.000 0.713 366 G HN 0.525 nan 8.290 nan 0.000 0.515 367 L N 1.311 122.567 121.223 0.054 0.000 2.416 367 L HA 0.548 4.888 4.340 0.000 0.000 0.272 367 L C 1.230 178.109 176.870 0.014 0.000 1.161 367 L CA 0.631 55.482 54.840 0.019 0.000 0.845 367 L CB 0.792 42.854 42.059 0.005 0.000 1.119 367 L HN 0.471 nan 8.230 nan 0.000 0.464 368 T N -1.222 113.332 114.554 -0.000 0.000 2.804 368 T HA 0.384 4.735 4.350 0.000 0.000 0.290 368 T C 0.890 175.589 174.700 -0.001 0.000 1.099 368 T CA -0.991 61.109 62.100 -0.000 0.000 1.011 368 T CB 1.515 70.380 68.868 -0.005 0.000 1.291 368 T HN 0.461 nan 8.240 nan 0.000 0.523 369 R N -0.016 120.486 120.500 0.002 0.000 2.127 369 R HA 0.000 4.341 4.340 0.000 0.000 0.238 369 R C 2.141 178.448 176.300 0.012 0.000 1.134 369 R CA 1.577 57.680 56.100 0.006 0.000 0.975 369 R CB -0.669 29.635 30.300 0.006 0.000 0.865 369 R HN 0.829 nan 8.270 nan 0.000 0.447 370 G N 0.260 109.067 108.800 0.011 0.000 3.141 370 G HA2 0.121 4.081 3.960 0.000 0.000 0.218 370 G HA3 0.121 4.081 3.960 0.000 0.000 0.218 370 G C 0.202 175.141 174.900 0.065 0.000 1.170 370 G CA -0.299 44.821 45.100 0.032 0.000 0.769 370 G HN -0.031 nan 8.290 nan 0.000 0.546 371 V N 2.027 121.963 119.914 0.037 0.000 2.555 371 V HA 0.272 4.392 4.120 0.000 0.000 0.286 371 V C 0.115 176.314 176.094 0.175 0.000 1.044 371 V CA -0.562 61.797 62.300 0.098 0.000 1.026 371 V CB 0.753 32.585 31.823 0.015 0.000 0.981 371 V HN 0.634 nan 8.190 nan 0.000 0.480 372 N N 4.009 122.912 118.700 0.338 0.000 2.577 372 N HA 0.612 5.352 4.740 0.000 0.000 0.285 372 N C 0.576 176.077 175.510 -0.015 0.000 1.309 372 N CA -0.251 52.844 53.050 0.075 0.000 0.798 372 N CB 1.603 40.075 38.487 -0.025 0.000 1.463 372 N HN 0.437 nan 8.380 nan 0.000 0.518 373 A N 0.091 122.845 122.820 -0.110 0.000 1.978 373 A HA -0.187 4.133 4.320 0.000 0.000 0.220 373 A C 1.499 178.960 177.584 -0.204 0.000 1.170 373 A CA 1.343 53.279 52.037 -0.168 0.000 0.636 373 A CB -0.920 17.926 19.000 -0.256 0.000 0.810 373 A HN 0.723 nan 8.150 nan 0.000 0.448 374 N N -0.450 118.103 118.700 -0.246 0.000 2.188 374 N HA -0.118 4.622 4.740 0.000 0.000 0.184 374 N C 1.446 176.852 175.510 -0.174 0.000 1.018 374 N CA 1.620 54.533 53.050 -0.228 0.000 0.858 374 N CB -0.628 37.715 38.487 -0.240 0.000 0.989 374 N HN 0.779 nan 8.380 nan 0.000 0.426 375 H N 0.308 119.346 119.070 -0.053 0.000 2.387 375 H HA 0.046 4.602 4.556 0.000 0.000 0.299 375 H C 1.707 177.020 175.328 -0.024 0.000 1.090 375 H CA 0.743 56.768 56.048 -0.038 0.000 1.332 375 H CB 0.211 29.958 29.762 -0.025 0.000 1.386 375 H HN 0.091 nan 8.280 nan 0.000 0.516 376 I N 0.389 121.013 120.570 0.091 0.000 2.286 376 I HA -0.182 3.988 4.170 0.000 0.000 0.245 376 I C 2.241 178.395 176.117 0.062 0.000 1.104 376 I CA 1.129 62.474 61.300 0.075 0.000 1.397 376 I CB -0.835 37.192 38.000 0.045 0.000 1.072 376 I HN 0.294 nan 8.210 nan 0.000 0.417 377 I N 0.476 121.045 120.570 -0.001 0.000 2.142 377 I HA -0.327 3.843 4.170 0.000 0.000 0.240 377 I C 2.826 178.964 176.117 0.036 0.000 1.078 377 I CA 1.339 62.648 61.300 0.014 0.000 1.343 377 I CB -0.413 37.570 38.000 -0.029 0.000 1.046 377 I HN 0.160 nan 8.210 nan 0.000 0.405 378 R N 1.037 121.529 120.500 -0.013 0.000 2.113 378 R HA -0.255 4.086 4.340 0.000 0.000 0.244 378 R C 2.266 178.570 176.300 0.007 0.000 1.142 378 R CA 2.036 58.099 56.100 -0.062 0.000 0.953 378 R CB -0.344 29.898 30.300 -0.097 0.000 0.860 378 R HN 0.414 nan 8.270 nan 0.000 0.438 379 A N -0.602 122.250 122.820 0.053 0.000 2.014 379 A HA -0.077 4.243 4.320 0.000 0.000 0.218 379 A C 2.088 179.765 177.584 0.155 0.000 1.163 379 A CA 1.741 53.834 52.037 0.094 0.000 0.652 379 A CB -0.522 18.544 19.000 0.110 0.000 0.808 379 A HN 0.476 nan 8.150 nan 0.000 0.449 380 T N 0.263 114.910 114.554 0.154 0.000 2.777 380 T HA -0.048 4.302 4.350 0.000 0.000 0.266 380 T C 1.815 176.605 174.700 0.150 0.000 1.040 380 T CA 1.237 63.450 62.100 0.188 0.000 1.141 380 T CB -0.280 68.726 68.868 0.230 0.000 0.868 380 T HN 0.347 nan 8.240 nan 0.000 0.444 381 L N 0.685 121.978 121.223 0.116 0.000 2.005 381 L HA -0.085 4.255 4.340 0.000 0.000 0.207 381 L C 2.807 179.704 176.870 0.045 0.000 1.072 381 L CA 1.462 56.367 54.840 0.108 0.000 0.744 381 L CB -0.446 41.706 42.059 0.155 0.000 0.895 381 L HN 0.320 nan 8.230 nan 0.000 0.433 382 E N -0.265 119.907 120.200 -0.047 0.000 2.130 382 E HA -0.271 4.079 4.350 0.000 0.000 0.196 382 E C 2.176 178.776 176.600 0.000 0.000 0.998 382 E CA 1.655 57.897 56.400 -0.264 0.000 0.806 382 E CB -0.152 29.309 29.700 -0.397 0.000 0.738 382 E HN 0.566 nan 8.360 nan 0.000 0.459 383 S N 0.967 116.748 115.700 0.134 0.000 2.400 383 S HA -0.169 4.301 4.470 0.000 0.000 0.232 383 S C 2.027 176.625 174.600 -0.003 0.000 1.025 383 S CA 0.822 59.081 58.200 0.099 0.000 0.993 383 S CB -0.538 62.818 63.200 0.260 0.000 0.808 383 S HN 0.222 nan 8.310 nan 0.000 0.478 384 I N 2.107 122.705 120.570 0.047 0.000 2.208 384 I HA -0.172 3.998 4.170 0.000 0.000 0.245 384 I C 3.076 179.215 176.117 0.036 0.000 1.097 384 I CA 1.350 62.691 61.300 0.068 0.000 1.363 384 I CB -0.744 37.332 38.000 0.126 0.000 1.051 384 I HN 0.473 nan 8.210 nan 0.000 0.413 385 A N -0.081 122.734 122.820 -0.009 0.000 1.968 385 A HA -0.171 4.149 4.320 0.000 0.000 0.217 385 A C 2.089 179.549 177.584 -0.206 0.000 1.169 385 A CA 1.144 53.139 52.037 -0.071 0.000 0.638 385 A CB -0.715 18.282 19.000 -0.005 0.000 0.812 385 A HN 0.340 nan 8.150 nan 0.000 0.446 386 Y N 0.159 120.281 120.300 -0.296 0.000 2.163 386 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 386 Y C 2.708 178.301 175.900 -0.511 0.000 1.136 386 Y CA 1.735 59.419 58.100 -0.693 0.000 1.147 386 Y CB -0.547 36.861 38.460 -1.754 0.000 0.987 386 Y HN 0.384 nan 8.280 nan 0.000 0.509 387 Q N -0.973 118.711 119.800 -0.193 0.000 2.170 387 Q HA -0.150 4.190 4.340 0.000 0.000 0.203 387 Q C 2.085 178.090 176.000 0.008 0.000 0.976 387 Q CA 1.834 57.680 55.803 0.072 0.000 0.858 387 Q CB -0.289 28.507 28.738 0.098 0.000 0.907 387 Q HN 0.414 nan 8.270 nan 0.000 0.433 388 T N 0.530 115.051 114.554 -0.055 0.000 2.746 388 T HA -0.174 4.176 4.350 0.000 0.000 0.267 388 T C 1.689 176.342 174.700 -0.078 0.000 1.039 388 T CA 1.351 63.400 62.100 -0.085 0.000 1.142 388 T CB -0.149 68.674 68.868 -0.075 0.000 0.866 388 T HN 0.267 nan 8.240 nan 0.000 0.444 389 R N 1.016 121.460 120.500 -0.093 0.000 2.081 389 R HA -0.135 4.205 4.340 0.000 0.000 0.235 389 R C 1.912 178.195 176.300 -0.029 0.000 1.131 389 R CA 1.823 57.833 56.100 -0.150 0.000 0.960 389 R CB -0.300 29.795 30.300 -0.342 0.000 0.856 389 R HN 0.231 nan 8.270 nan 0.000 0.436 390 D N -0.184 120.312 120.400 0.160 0.000 2.116 390 D HA -0.165 4.475 4.640 0.000 0.000 0.193 390 D C 1.886 178.205 176.300 0.032 0.000 0.998 390 D CA 1.585 55.718 54.000 0.222 0.000 0.836 390 D CB -0.209 40.768 40.800 0.295 0.000 0.951 390 D HN 0.135 nan 8.370 nan 0.000 0.449 391 V N 0.761 120.660 119.914 -0.025 0.000 2.358 391 V HA -0.176 3.944 4.120 0.000 0.000 0.246 391 V C 2.368 178.438 176.094 -0.039 0.000 1.047 391 V CA 0.920 63.184 62.300 -0.061 0.000 1.035 391 V CB -0.384 31.385 31.823 -0.091 0.000 0.658 391 V HN 0.144 nan 8.190 nan 0.000 0.452 392 L N 0.307 121.503 121.223 -0.046 0.000 2.093 392 L HA -0.089 4.251 4.340 0.000 0.000 0.208 392 L C 2.451 179.301 176.870 -0.033 0.000 1.085 392 L CA 1.819 56.631 54.840 -0.046 0.000 0.755 392 L CB -0.894 41.122 42.059 -0.072 0.000 0.904 392 L HN 0.314 nan 8.230 nan 0.000 0.435 393 E N -0.054 120.131 120.200 -0.026 0.000 2.110 393 E HA -0.185 4.166 4.350 0.000 0.000 0.193 393 E C 2.157 178.766 176.600 0.016 0.000 0.988 393 E CA 1.271 57.672 56.400 0.002 0.000 0.804 393 E CB -0.341 29.393 29.700 0.058 0.000 0.745 393 E HN 0.622 nan 8.360 nan 0.000 0.458 394 A N 1.258 124.084 122.820 0.010 0.000 1.902 394 A HA -0.143 4.177 4.320 0.000 0.000 0.217 394 A C 2.195 179.788 177.584 0.015 0.000 1.181 394 A CA 1.512 53.554 52.037 0.009 0.000 0.623 394 A CB -0.458 18.535 19.000 -0.011 0.000 0.818 394 A HN 0.197 nan 8.150 nan 0.000 0.443 395 M N -1.052 118.554 119.600 0.010 0.000 2.200 395 M HA -0.161 4.319 4.480 0.000 0.000 0.265 395 M C 2.394 178.704 176.300 0.015 0.000 1.066 395 M CA 1.882 57.192 55.300 0.017 0.000 1.127 395 M CB -0.135 32.473 32.600 0.013 0.000 1.379 395 M HN 0.655 nan 8.290 nan 0.000 0.420 396 Q N 0.025 119.830 119.800 0.009 0.000 2.020 396 Q HA -0.206 4.135 4.340 0.000 0.000 0.202 396 Q C 1.886 177.894 176.000 0.014 0.000 0.982 396 Q CA 2.141 57.950 55.803 0.009 0.000 0.838 396 Q CB -0.229 28.512 28.738 0.004 0.000 0.899 396 Q HN 0.615 nan 8.270 nan 0.000 0.423 397 A N 1.048 123.879 122.820 0.018 0.000 1.883 397 A HA -0.242 4.078 4.320 0.000 0.000 0.217 397 A C 1.767 179.362 177.584 0.019 0.000 1.186 397 A CA 1.957 54.007 52.037 0.021 0.000 0.624 397 A CB -0.816 18.200 19.000 0.027 0.000 0.822 397 A HN 0.514 nan 8.150 nan 0.000 0.444 398 D N -0.402 120.011 120.400 0.020 0.000 2.178 398 D HA -0.095 4.545 4.640 0.000 0.000 0.201 398 D C 2.278 178.586 176.300 0.015 0.000 0.980 398 D CA 1.836 55.847 54.000 0.019 0.000 0.842 398 D CB -0.114 40.700 40.800 0.024 0.000 0.948 398 D HN 0.612 nan 8.370 nan 0.000 0.472 399 S N -1.779 113.931 115.700 0.016 0.000 2.505 399 S HA 0.298 4.768 4.470 0.000 0.000 0.216 399 S C 1.765 176.373 174.600 0.013 0.000 1.018 399 S CA 0.601 58.810 58.200 0.016 0.000 0.911 399 S CB 0.839 64.051 63.200 0.021 0.000 0.818 399 S HN 0.228 nan 8.310 nan 0.000 0.497 400 G N 1.701 110.509 108.800 0.013 0.000 2.168 400 G HA2 -0.246 3.714 3.960 0.000 0.000 0.257 400 G HA3 -0.246 3.714 3.960 0.000 0.000 0.257 400 G C -0.040 174.867 174.900 0.013 0.000 0.997 400 G CA 0.567 45.674 45.100 0.012 0.000 0.708 400 G HN 0.641 nan 8.290 nan 0.000 0.520 401 I N 0.412 120.991 120.570 0.015 0.000 2.312 401 I HA 0.328 4.498 4.170 0.000 0.000 0.290 401 I C 0.850 176.976 176.117 0.016 0.000 1.008 401 I CA -0.725 60.585 61.300 0.017 0.000 1.226 401 I CB 1.297 39.309 38.000 0.021 0.000 1.371 401 I HN 0.046 nan 8.210 nan 0.000 0.468 402 R N 7.077 127.588 120.500 0.017 0.000 2.202 402 R HA 0.463 4.803 4.340 0.000 0.000 0.334 402 R C -0.709 175.609 176.300 0.029 0.000 1.036 402 R CA -0.619 55.491 56.100 0.017 0.000 0.878 402 R CB 0.683 30.993 30.300 0.017 0.000 1.067 402 R HN 0.615 nan 8.270 nan 0.000 0.457 403 L N 3.456 124.692 121.223 0.021 0.000 2.426 403 L HA 0.069 4.409 4.340 0.000 0.000 0.271 403 L C 1.260 178.166 176.870 0.059 0.000 1.169 403 L CA -0.088 54.773 54.840 0.035 0.000 0.836 403 L CB 0.765 42.827 42.059 0.005 0.000 1.112 403 L HN 0.751 nan 8.230 nan 0.000 0.465 404 H N 1.917 120.981 119.070 -0.010 0.000 2.451 404 H HA 0.370 4.926 4.556 0.000 0.000 0.294 404 H C 0.030 175.354 175.328 -0.008 0.000 1.028 404 H CA 0.739 56.781 56.048 -0.010 0.000 1.349 404 H CB 0.611 30.370 29.762 -0.006 0.000 1.444 404 H HN 0.637 nan 8.280 nan 0.000 0.538 405 A N 0.452 123.227 122.820 -0.076 0.000 2.515 405 A HA 0.543 4.863 4.320 0.000 0.000 0.298 405 A C -1.942 175.624 177.584 -0.031 0.000 1.059 405 A CA -0.701 51.270 52.037 -0.110 0.000 0.698 405 A CB 1.277 20.249 19.000 -0.046 0.000 1.289 405 A HN 0.251 nan 8.150 nan 0.000 0.404 406 L N 1.687 122.892 121.223 -0.031 0.000 2.325 406 L HA 0.588 4.928 4.340 0.000 0.000 0.281 406 L C 0.011 176.898 176.870 0.028 0.000 1.004 406 L CA -0.241 54.600 54.840 0.001 0.000 0.823 406 L CB 1.307 43.361 42.059 -0.008 0.000 1.236 406 L HN 0.756 nan 8.230 nan 0.000 0.415 407 R N 3.943 124.467 120.500 0.039 0.000 2.389 407 R HA 0.574 4.914 4.340 0.000 0.000 0.295 407 R C -0.700 175.648 176.300 0.080 0.000 1.075 407 R CA -0.398 55.736 56.100 0.056 0.000 1.005 407 R CB 0.967 31.296 30.300 0.048 0.000 0.987 407 R HN 0.583 nan 8.270 nan 0.000 0.452 408 V N -0.764 119.215 119.914 0.109 0.000 2.769 408 V HA 0.717 4.837 4.120 0.000 0.000 0.312 408 V C -0.795 175.394 176.094 0.158 0.000 1.061 408 V CA -0.869 61.537 62.300 0.176 0.000 0.931 408 V CB 2.044 34.007 31.823 0.233 0.000 1.010 408 V HN 0.966 nan 8.190 nan 0.000 0.433 409 D N 0.712 121.233 120.400 0.203 0.000 2.759 409 D HA 0.849 5.489 4.640 0.000 0.000 0.321 409 D C 0.029 176.460 176.300 0.219 0.000 1.267 409 D CA -0.058 54.040 54.000 0.165 0.000 0.933 409 D CB 1.264 42.132 40.800 0.113 0.000 1.431 409 D HN 1.871 nan 8.370 nan 0.000 0.504 410 G N -2.158 106.739 108.800 0.161 0.000 2.612 410 G HA2 0.341 4.301 3.960 0.000 0.000 0.686 410 G HA3 0.341 4.301 3.960 0.000 0.000 0.686 410 G C 0.722 175.702 174.900 0.134 0.000 1.274 410 G CA 0.071 45.275 45.100 0.173 0.000 0.849 410 G HN 1.199 nan 8.290 nan 0.000 0.595 411 G N 0.009 108.884 108.800 0.124 0.000 2.446 411 G HA2 0.224 4.184 3.960 0.000 0.000 0.217 411 G HA3 0.224 4.184 3.960 0.000 0.000 0.217 411 G C 2.139 177.074 174.900 0.059 0.000 1.168 411 G CA 2.747 47.900 45.100 0.088 0.000 0.771 411 G HN 2.106 nan 8.290 nan 0.000 0.551 412 A N 0.516 123.373 122.820 0.061 0.000 2.178 412 A HA 0.134 4.454 4.320 0.000 0.000 0.218 412 A C 2.532 180.023 177.584 -0.155 0.000 1.157 412 A CA 1.743 53.762 52.037 -0.030 0.000 0.689 412 A CB -0.579 18.409 19.000 -0.021 0.000 0.787 412 A HN 0.997 nan 8.150 nan 0.000 0.465 413 V N -3.107 116.735 119.914 -0.119 0.000 3.026 413 V HA -0.019 4.102 4.120 0.000 0.000 0.265 413 V C 2.118 178.178 176.094 -0.056 0.000 1.121 413 V CA 1.735 63.949 62.300 -0.143 0.000 1.142 413 V CB -1.141 30.660 31.823 -0.037 0.000 0.730 413 V HN 0.465 nan 8.190 nan 0.000 0.503 414 A N 0.860 123.672 122.820 -0.013 0.000 2.067 414 A HA 0.012 4.332 4.320 0.000 0.000 0.217 414 A C 1.538 179.142 177.584 0.034 0.000 1.156 414 A CA 0.897 52.954 52.037 0.033 0.000 0.683 414 A CB -0.694 18.328 19.000 0.037 0.000 0.808 414 A HN 0.597 nan 8.150 nan 0.000 0.455 415 N N 1.382 120.075 118.700 -0.013 0.000 2.402 415 N HA 0.016 4.756 4.740 0.000 0.000 0.259 415 N C 0.054 175.551 175.510 -0.021 0.000 1.167 415 N CA -0.079 52.975 53.050 0.007 0.000 0.949 415 N CB 0.022 38.511 38.487 0.004 0.000 1.212 415 N HN 0.235 nan 8.380 nan 0.000 0.493 416 N N 2.479 121.225 118.700 0.077 0.000 2.309 416 N HA -0.152 4.588 4.740 0.000 0.000 0.182 416 N C 1.249 176.786 175.510 0.045 0.000 1.018 416 N CA 0.595 53.724 53.050 0.133 0.000 0.876 416 N CB -0.281 38.363 38.487 0.261 0.000 0.972 416 N HN 0.587 nan 8.380 nan 0.000 0.434 417 F N 1.622 121.563 119.950 -0.016 0.000 2.113 417 F HA -0.086 4.441 4.527 0.000 0.000 0.297 417 F C 2.097 177.865 175.800 -0.053 0.000 1.103 417 F CA 0.747 58.738 58.000 -0.014 0.000 1.248 417 F CB -0.559 38.429 39.000 -0.020 0.000 0.999 417 F HN -0.068 nan 8.300 nan 0.000 0.475 418 L N 0.284 121.366 121.223 -0.234 0.000 2.017 418 L HA -0.206 4.134 4.340 0.000 0.000 0.208 418 L C 2.218 178.816 176.870 -0.454 0.000 1.073 418 L CA 1.851 56.484 54.840 -0.344 0.000 0.745 418 L CB -0.822 41.138 42.059 -0.165 0.000 0.894 418 L HN 0.164 nan 8.230 nan 0.000 0.432 419 M N -1.178 118.079 119.600 -0.572 0.000 2.117 419 M HA -0.194 4.286 4.480 0.000 0.000 0.262 419 M C 2.337 178.143 176.300 -0.822 0.000 1.065 419 M CA 1.556 56.327 55.300 -0.882 0.000 1.114 419 M CB -1.273 30.413 32.600 -1.524 0.000 1.361 419 M HN 0.379 nan 8.290 nan 0.000 0.408 420 Q N -0.025 119.410 119.800 -0.609 0.000 2.079 420 Q HA -0.118 4.223 4.340 0.000 0.000 0.200 420 Q C 1.892 177.728 176.000 -0.273 0.000 0.974 420 Q CA 1.541 57.203 55.803 -0.235 0.000 0.840 420 Q CB -0.587 28.142 28.738 -0.014 0.000 0.898 420 Q HN 0.425 nan 8.270 nan 0.000 0.430 421 F N 0.499 120.120 119.950 -0.548 0.000 2.171 421 F HA -0.187 4.340 4.527 0.000 0.000 0.300 421 F C 2.193 177.749 175.800 -0.407 0.000 1.090 421 F CA 1.829 59.510 58.000 -0.531 0.000 1.293 421 F CB -0.208 38.301 39.000 -0.818 0.000 1.013 421 F HN 0.190 nan 8.300 nan 0.000 0.486 422 Q N -0.016 119.571 119.800 -0.355 0.000 2.084 422 Q HA -0.174 4.167 4.340 0.000 0.000 0.202 422 Q C 2.462 178.264 176.000 -0.329 0.000 0.978 422 Q CA 2.096 57.704 55.803 -0.326 0.000 0.844 422 Q CB -0.618 27.976 28.738 -0.239 0.000 0.898 422 Q HN 0.386 nan 8.270 nan 0.000 0.426 423 S N -0.510 115.015 115.700 -0.292 0.000 2.368 423 S HA -0.131 4.339 4.470 0.000 0.000 0.224 423 S C 1.296 175.756 174.600 -0.233 0.000 1.029 423 S CA 1.360 59.438 58.200 -0.204 0.000 0.988 423 S CB -0.413 62.723 63.200 -0.106 0.000 0.838 423 S HN 0.471 nan 8.310 nan 0.000 0.462 424 D N 0.997 121.223 120.400 -0.290 0.000 2.097 424 D HA -0.050 4.591 4.640 0.000 0.000 0.195 424 D C 1.743 177.812 176.300 -0.384 0.000 0.989 424 D CA 0.898 54.717 54.000 -0.302 0.000 0.827 424 D CB -0.414 40.192 40.800 -0.324 0.000 0.966 424 D HN 0.405 nan 8.370 nan 0.000 0.456 425 I N 0.179 120.384 120.570 -0.608 0.000 2.830 425 I HA -0.087 4.083 4.170 0.000 0.000 0.263 425 I C 1.893 177.783 176.117 -0.378 0.000 1.230 425 I CA 0.666 61.621 61.300 -0.575 0.000 1.480 425 I CB 0.154 37.611 38.000 -0.904 0.000 1.095 425 I HN -0.037 nan 8.210 nan 0.000 0.455 426 L N -0.345 120.683 121.223 -0.325 0.000 2.298 426 L HA 0.256 4.597 4.340 0.000 0.000 0.209 426 L C 1.616 178.377 176.870 -0.181 0.000 1.084 426 L CA 0.705 55.397 54.840 -0.247 0.000 0.816 426 L CB -0.557 41.379 42.059 -0.206 0.000 0.967 426 L HN 0.351 nan 8.230 nan 0.000 0.460 427 G N 1.014 109.714 108.800 -0.167 0.000 2.176 427 G HA2 -0.230 3.730 3.960 0.000 0.000 0.252 427 G HA3 -0.230 3.730 3.960 0.000 0.000 0.252 427 G C 0.085 174.919 174.900 -0.110 0.000 1.024 427 G CA 0.394 45.425 45.100 -0.115 0.000 0.755 427 G HN 0.300 nan 8.290 nan 0.000 0.507 428 T N -0.338 114.135 114.554 -0.135 0.000 2.893 428 T HA 0.625 4.975 4.350 0.000 0.000 0.293 428 T C 0.261 174.863 174.700 -0.162 0.000 1.027 428 T CA -0.884 61.125 62.100 -0.153 0.000 0.988 428 T CB 1.549 70.341 68.868 -0.127 0.000 1.043 428 T HN 0.354 nan 8.240 nan 0.000 0.461 429 R N 1.160 121.518 120.500 -0.238 0.000 2.623 429 R HA 0.418 4.758 4.340 0.000 0.000 0.271 429 R C -0.591 175.661 176.300 -0.080 0.000 1.043 429 R CA -0.136 55.867 56.100 -0.162 0.000 1.083 429 R CB 0.077 30.238 30.300 -0.232 0.000 0.974 429 R HN 0.371 nan 8.270 nan 0.000 0.436 430 V N 3.404 123.325 119.914 0.011 0.000 2.350 430 V HA 0.240 4.361 4.120 0.000 0.000 0.285 430 V C -0.270 175.911 176.094 0.146 0.000 1.014 430 V CA -0.631 61.700 62.300 0.051 0.000 0.831 430 V CB 1.462 33.279 31.823 -0.011 0.000 1.000 430 V HN 0.687 nan 8.190 nan 0.000 0.433 431 E N 4.233 124.490 120.200 0.095 0.000 2.081 431 E HA 0.375 4.725 4.350 0.000 0.000 0.281 431 E C -0.170 176.497 176.600 0.112 0.000 0.986 431 E CA -0.491 55.967 56.400 0.096 0.000 0.796 431 E CB 1.540 31.272 29.700 0.053 0.000 1.085 431 E HN 0.488 nan 8.360 nan 0.000 0.398 432 R N 5.074 125.663 120.500 0.148 0.000 2.207 432 R HA 0.260 4.600 4.340 0.000 0.000 0.334 432 R C -2.354 173.995 176.300 0.083 0.000 1.013 432 R CA -1.772 54.410 56.100 0.137 0.000 0.858 432 R CB 0.687 31.120 30.300 0.222 0.000 1.094 432 R HN 0.267 nan 8.270 nan 0.000 0.457 433 P HA 0.101 nan 4.420 nan 0.000 0.279 433 P C -0.445 176.879 177.300 0.041 0.000 1.252 433 P CA -0.255 62.873 63.100 0.046 0.000 0.811 433 P CB 1.366 33.091 31.700 0.043 0.000 1.035 434 E N 0.988 121.206 120.200 0.030 0.000 2.072 434 E HA -0.048 4.302 4.350 0.000 0.000 0.191 434 E C 0.072 176.691 176.600 0.032 0.000 0.985 434 E CA 1.242 57.659 56.400 0.027 0.000 0.801 434 E CB -0.432 29.280 29.700 0.021 0.000 0.750 434 E HN 0.166 nan 8.360 nan 0.000 0.452 435 V N 2.668 122.601 119.914 0.031 0.000 2.348 435 V HA 0.221 4.341 4.120 0.000 0.000 0.270 435 V C 0.936 177.049 176.094 0.031 0.000 1.037 435 V CA -0.364 61.955 62.300 0.031 0.000 0.872 435 V CB 1.347 33.188 31.823 0.030 0.000 1.002 435 V HN 0.163 nan 8.190 nan 0.000 0.464 436 R N 2.112 122.633 120.500 0.035 0.000 2.246 436 R HA 0.099 4.439 4.340 0.000 0.000 0.199 436 R C 0.578 176.899 176.300 0.036 0.000 0.984 436 R CA 0.155 56.280 56.100 0.042 0.000 1.015 436 R CB 0.355 30.684 30.300 0.048 0.000 0.930 436 R HN 0.616 nan 8.270 nan 0.000 0.475 437 E N 2.430 122.644 120.200 0.024 0.000 2.594 437 E HA -0.011 4.339 4.350 0.000 0.000 0.300 437 E C 1.477 178.071 176.600 -0.010 0.000 1.568 437 E CA 0.010 56.419 56.400 0.014 0.000 1.811 437 E CB 0.117 29.824 29.700 0.011 0.000 1.458 437 E HN 0.097 nan 8.360 nan 0.000 0.470 438 V N -1.854 118.060 119.914 0.000 0.000 2.515 438 V HA -0.190 3.930 4.120 0.000 0.000 0.250 438 V C 1.894 177.972 176.094 -0.027 0.000 1.058 438 V CA 1.527 63.815 62.300 -0.020 0.000 1.064 438 V CB -0.743 31.088 31.823 0.013 0.000 0.675 438 V HN 0.173 nan 8.190 nan 0.000 0.461 439 T N 1.236 115.789 114.554 -0.001 0.000 2.777 439 T HA -0.001 4.349 4.350 0.000 0.000 0.266 439 T C 2.198 176.890 174.700 -0.013 0.000 1.040 439 T CA 1.970 64.073 62.100 0.004 0.000 1.141 439 T CB -0.535 68.342 68.868 0.014 0.000 0.868 439 T HN 0.747 nan 8.240 nan 0.000 0.444 440 A N 1.212 124.019 122.820 -0.021 0.000 1.898 440 A HA 0.045 4.365 4.320 0.000 0.000 0.216 440 A C 2.310 179.840 177.584 -0.090 0.000 1.181 440 A CA 1.120 53.141 52.037 -0.027 0.000 0.620 440 A CB -0.888 18.106 19.000 -0.010 0.000 0.819 440 A HN 0.454 nan 8.150 nan 0.000 0.442 441 L N -0.588 120.527 121.223 -0.180 0.000 2.042 441 L HA -0.167 4.173 4.340 0.000 0.000 0.210 441 L C 2.823 179.289 176.870 -0.673 0.000 1.076 441 L CA 1.139 55.689 54.840 -0.482 0.000 0.749 441 L CB -0.762 40.963 42.059 -0.558 0.000 0.893 441 L HN 0.508 nan 8.230 nan 0.000 0.432 442 G N -0.627 108.010 108.800 -0.271 0.000 2.418 442 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 442 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 442 G C 1.736 176.749 174.900 0.189 0.000 1.158 442 G CA 0.798 45.944 45.100 0.076 0.000 0.771 442 G HN 0.480 nan 8.290 nan 0.000 0.545 443 A N 0.954 123.815 122.820 0.068 0.000 1.930 443 A HA 0.380 4.700 4.320 0.000 0.000 0.217 443 A C 2.778 180.447 177.584 0.141 0.000 1.175 443 A CA 2.009 54.100 52.037 0.090 0.000 0.627 443 A CB -0.636 18.394 19.000 0.050 0.000 0.815 443 A HN 0.711 nan 8.150 nan 0.000 0.443 444 A N -1.021 121.865 122.820 0.110 0.000 1.873 444 A HA -0.046 4.274 4.320 0.000 0.000 0.215 444 A C 2.077 179.973 177.584 0.520 0.000 1.186 444 A CA 1.510 53.693 52.037 0.242 0.000 0.616 444 A CB -0.800 18.328 19.000 0.214 0.000 0.823 444 A HN 0.512 nan 8.150 nan 0.000 0.442 445 Y N 0.189 120.692 120.300 0.339 0.000 2.165 445 Y HA -0.151 4.399 4.550 0.000 0.000 0.286 445 Y C 2.239 178.403 175.900 0.441 0.000 1.155 445 Y CA 0.792 59.082 58.100 0.316 0.000 1.164 445 Y CB -1.103 37.475 38.460 0.196 0.000 0.978 445 Y HN 0.198 nan 8.280 nan 0.000 0.513 446 L N -0.800 120.749 121.223 0.544 0.000 1.994 446 L HA -0.230 4.110 4.340 0.000 0.000 0.208 446 L C 2.701 179.722 176.870 0.252 0.000 1.071 446 L CA 1.368 56.382 54.840 0.289 0.000 0.745 446 L CB -0.946 41.165 42.059 0.087 0.000 0.892 446 L HN 0.152 nan 8.230 nan 0.000 0.431 447 A N 0.169 123.139 122.820 0.251 0.000 1.902 447 A HA -0.118 4.202 4.320 0.000 0.000 0.217 447 A C 2.398 180.093 177.584 0.184 0.000 1.181 447 A CA 1.760 53.902 52.037 0.176 0.000 0.623 447 A CB -1.315 17.766 19.000 0.134 0.000 0.818 447 A HN 0.454 nan 8.150 nan 0.000 0.443 448 G N -0.203 108.794 108.800 0.328 0.000 2.418 448 G HA2 -0.147 3.813 3.960 0.000 0.000 0.217 448 G HA3 -0.147 3.813 3.960 0.000 0.000 0.217 448 G C 1.565 176.706 174.900 0.401 0.000 1.158 448 G CA 0.979 46.299 45.100 0.367 0.000 0.771 448 G HN 0.418 nan 8.290 nan 0.000 0.545 449 L N 0.814 122.305 121.223 0.448 0.000 2.013 449 L HA -0.161 4.180 4.340 0.000 0.000 0.212 449 L C 3.395 180.377 176.870 0.185 0.000 1.073 449 L CA 1.236 56.261 54.840 0.309 0.000 0.753 449 L CB -0.410 41.812 42.059 0.271 0.000 0.890 449 L HN 0.313 nan 8.230 nan 0.000 0.432 450 A N -0.429 122.476 122.820 0.141 0.000 2.070 450 A HA -0.115 4.205 4.320 0.000 0.000 0.220 450 A C 1.933 179.542 177.584 0.041 0.000 1.159 450 A CA 1.838 53.905 52.037 0.050 0.000 0.656 450 A CB -0.546 18.443 19.000 -0.018 0.000 0.800 450 A HN 0.405 nan 8.150 nan 0.000 0.453 451 V N -5.339 114.619 119.914 0.073 0.000 3.477 451 V HA 0.590 4.711 4.120 0.000 0.000 0.297 451 V C 1.201 177.340 176.094 0.075 0.000 1.433 451 V CA 0.611 62.940 62.300 0.048 0.000 1.052 451 V CB -0.574 31.262 31.823 0.022 0.000 0.895 451 V HN 1.416 nan 8.190 nan 0.000 0.438 452 G N 0.288 109.154 108.800 0.110 0.000 2.159 452 G HA2 -0.381 3.579 3.960 0.000 0.000 0.256 452 G HA3 -0.381 3.579 3.960 0.000 0.000 0.256 452 G C 0.400 175.371 174.900 0.118 0.000 0.977 452 G CA 0.563 45.728 45.100 0.108 0.000 0.652 452 G HN 0.597 nan 8.290 nan 0.000 0.531 453 F N 0.555 120.459 119.950 -0.077 0.000 2.095 453 F HA 0.200 4.727 4.527 0.000 0.000 0.298 453 F C 1.224 176.857 175.800 -0.278 0.000 1.104 453 F CA 1.418 59.264 58.000 -0.257 0.000 1.232 453 F CB 0.089 38.779 39.000 -0.517 0.000 0.987 453 F HN 0.280 nan 8.300 nan 0.000 0.475 454 W N 0.672 122.096 121.300 0.207 0.000 2.573 454 W HA 0.273 4.934 4.660 0.000 0.000 0.326 454 W C 0.897 177.450 176.519 0.058 0.000 1.049 454 W CA -0.693 56.682 57.345 0.050 0.000 1.220 454 W CB 1.119 30.567 29.460 -0.020 0.000 1.373 454 W HN -0.110 nan 8.180 nan 0.000 0.507 455 Q N 1.267 121.213 119.800 0.243 0.000 2.269 455 Q HA -0.057 4.283 4.340 0.000 0.000 0.201 455 Q C 0.425 176.498 176.000 0.123 0.000 0.946 455 Q CA 1.148 57.037 55.803 0.143 0.000 0.877 455 Q CB 0.296 29.090 28.738 0.093 0.000 0.963 455 Q HN 0.746 nan 8.270 nan 0.000 0.472 456 N N -2.944 115.826 118.700 0.116 0.000 3.395 456 N HA 0.112 4.852 4.740 0.000 0.000 0.293 456 N C -0.679 174.781 175.510 -0.083 0.000 1.489 456 N CA -0.583 52.488 53.050 0.035 0.000 0.871 456 N CB 0.048 38.540 38.487 0.008 0.000 1.649 456 N HN -0.128 nan 8.380 nan 0.000 0.501 457 L N -0.175 120.947 121.223 -0.169 0.000 2.728 457 L HA 0.305 4.645 4.340 0.000 0.000 0.238 457 L C 0.229 176.924 176.870 -0.292 0.000 1.143 457 L CA 0.008 54.632 54.840 -0.360 0.000 0.937 457 L CB -0.246 41.559 42.059 -0.424 0.000 1.225 457 L HN 0.551 nan 8.230 nan 0.000 0.507 458 D N 0.820 121.117 120.400 -0.172 0.000 2.097 458 D HA -0.223 4.417 4.640 0.000 0.000 0.195 458 D C 1.919 178.140 176.300 -0.131 0.000 0.989 458 D CA 1.315 55.240 54.000 -0.126 0.000 0.827 458 D CB 0.317 41.075 40.800 -0.071 0.000 0.966 458 D HN 0.224 nan 8.370 nan 0.000 0.456 459 E N 0.459 120.582 120.200 -0.128 0.000 2.152 459 E HA -0.041 4.309 4.350 0.000 0.000 0.192 459 E C 2.190 178.699 176.600 -0.151 0.000 0.983 459 E CA 0.451 56.789 56.400 -0.102 0.000 0.818 459 E CB -0.292 29.378 29.700 -0.051 0.000 0.758 459 E HN 0.213 nan 8.360 nan 0.000 0.467 460 L N 0.347 121.410 121.223 -0.267 0.000 2.017 460 L HA -0.202 4.138 4.340 0.000 0.000 0.208 460 L C 2.754 179.484 176.870 -0.233 0.000 1.073 460 L CA 1.441 56.085 54.840 -0.327 0.000 0.745 460 L CB -0.546 41.123 42.059 -0.649 0.000 0.894 460 L HN 0.222 nan 8.230 nan 0.000 0.432 461 Q N -0.020 119.635 119.800 -0.241 0.000 2.030 461 Q HA -0.283 4.057 4.340 0.000 0.000 0.204 461 Q C 2.175 178.112 176.000 -0.106 0.000 0.986 461 Q CA 1.844 57.547 55.803 -0.166 0.000 0.843 461 Q CB -0.196 28.450 28.738 -0.153 0.000 0.904 461 Q HN 0.547 nan 8.270 nan 0.000 0.420 462 E N 0.003 120.145 120.200 -0.097 0.000 2.118 462 E HA -0.175 4.175 4.350 0.000 0.000 0.195 462 E C 1.656 178.227 176.600 -0.049 0.000 0.992 462 E CA 0.894 57.256 56.400 -0.062 0.000 0.804 462 E CB 0.266 29.934 29.700 -0.052 0.000 0.741 462 E HN 0.024 nan 8.360 nan 0.000 0.458 463 K N -0.311 120.056 120.400 -0.056 0.000 2.379 463 K HA 0.193 4.513 4.320 0.000 0.000 0.194 463 K C 0.137 176.721 176.600 -0.027 0.000 1.031 463 K CA 0.158 56.425 56.287 -0.034 0.000 1.037 463 K CB 0.266 32.749 32.500 -0.028 0.000 0.824 463 K HN 0.014 nan 8.250 nan 0.000 0.516 464 A N 1.661 124.457 122.820 -0.040 0.000 2.548 464 A HA 0.231 4.551 4.320 0.000 0.000 0.247 464 A C 0.049 177.625 177.584 -0.013 0.000 1.067 464 A CA -0.041 51.982 52.037 -0.023 0.000 0.757 464 A CB 0.070 19.050 19.000 -0.033 0.000 0.996 464 A HN -0.042 nan 8.150 nan 0.000 0.504 465 V N 4.759 124.672 119.914 -0.002 0.000 2.459 465 V HA 0.285 4.405 4.120 0.000 0.000 0.295 465 V C 0.194 176.292 176.094 0.006 0.000 1.029 465 V CA -0.342 61.959 62.300 0.001 0.000 0.874 465 V CB 1.500 33.324 31.823 0.003 0.000 0.985 465 V HN 0.731 nan 8.190 nan 0.000 0.438 466 I N 3.883 124.454 120.570 0.003 0.000 2.337 466 I HA 0.183 4.353 4.170 0.000 0.000 0.291 466 I C 1.486 177.602 176.117 -0.002 0.000 1.046 466 I CA 0.126 61.430 61.300 0.007 0.000 1.324 466 I CB 1.064 39.068 38.000 0.006 0.000 1.409 466 I HN 0.780 nan 8.210 nan 0.000 0.494 467 E N 7.349 127.553 120.200 0.006 0.000 2.112 467 E HA -0.035 4.315 4.350 0.000 0.000 0.190 467 E C 0.525 177.102 176.600 -0.039 0.000 0.979 467 E CA 0.857 57.254 56.400 -0.006 0.000 0.814 467 E CB 0.510 30.217 29.700 0.012 0.000 0.762 467 E HN 0.607 nan 8.360 nan 0.000 0.460 468 R N 0.154 120.628 120.500 -0.044 0.000 2.584 468 R HA 0.194 4.535 4.340 0.000 0.000 0.276 468 R C -1.465 174.754 176.300 -0.135 0.000 1.046 468 R CA -0.476 55.525 56.100 -0.165 0.000 0.906 468 R CB 1.554 31.657 30.300 -0.328 0.000 1.215 468 R HN -0.099 nan 8.270 nan 0.000 0.449 469 E N 4.775 124.862 120.200 -0.188 0.000 2.113 469 E HA 0.226 4.576 4.350 0.000 0.000 0.273 469 E C -1.291 175.193 176.600 -0.194 0.000 0.924 469 E CA -0.567 55.778 56.400 -0.092 0.000 0.764 469 E CB 0.675 30.346 29.700 -0.050 0.000 1.104 469 E HN 0.352 nan 8.360 nan 0.000 0.406 470 F N 3.976 123.895 119.950 -0.052 0.000 2.410 470 F HA 0.332 4.860 4.527 0.000 0.000 0.348 470 F C 0.869 176.622 175.800 -0.078 0.000 1.106 470 F CA -0.429 57.533 58.000 -0.063 0.000 1.163 470 F CB 0.894 39.848 39.000 -0.077 0.000 1.129 470 F HN 0.405 nan 8.300 nan 0.000 0.516 471 R N 2.554 123.098 120.500 0.072 0.000 2.803 471 R HA 0.687 5.027 4.340 0.000 0.000 0.276 471 R C -3.256 173.046 176.300 0.003 0.000 0.978 471 R CA -2.351 53.755 56.100 0.010 0.000 0.939 471 R CB 1.278 31.570 30.300 -0.015 0.000 1.179 471 R HN 0.212 nan 8.270 nan 0.000 0.472 472 P HA 0.079 nan 4.420 nan 0.000 0.267 472 P C -0.195 177.090 177.300 -0.026 0.000 1.205 472 P CA 0.251 63.323 63.100 -0.047 0.000 0.765 472 P CB 0.999 32.661 31.700 -0.063 0.000 0.828 473 G N 2.424 111.210 108.800 -0.024 0.000 2.563 473 G HA2 0.219 4.180 3.960 0.000 0.000 0.283 473 G HA3 0.219 4.180 3.960 0.000 0.000 0.283 473 G C 1.122 176.016 174.900 -0.009 0.000 1.309 473 G CA -0.761 44.334 45.100 -0.007 0.000 1.022 473 G HN 0.586 nan 8.290 nan 0.000 0.501 474 I N -2.839 117.733 120.570 0.003 0.000 2.614 474 I HA 0.001 4.171 4.170 0.000 0.000 0.258 474 I C 1.752 177.873 176.117 0.007 0.000 1.189 474 I CA 1.271 62.574 61.300 0.006 0.000 1.462 474 I CB -0.287 37.719 38.000 0.011 0.000 1.092 474 I HN 0.469 nan 8.210 nan 0.000 0.442 475 E N 0.990 121.197 120.200 0.010 0.000 2.396 475 E HA -0.196 4.154 4.350 0.000 0.000 0.200 475 E C 1.951 178.546 176.600 -0.009 0.000 1.023 475 E CA 1.434 57.844 56.400 0.017 0.000 0.857 475 E CB -0.198 29.521 29.700 0.033 0.000 0.775 475 E HN 0.528 nan 8.360 nan 0.000 0.525 476 T N 0.202 114.736 114.554 -0.032 0.000 2.962 476 T HA -0.101 4.249 4.350 0.000 0.000 0.270 476 T C 1.959 176.649 174.700 -0.017 0.000 1.088 476 T CA 1.653 63.720 62.100 -0.056 0.000 1.127 476 T CB -0.167 68.660 68.868 -0.069 0.000 0.883 476 T HN 0.351 nan 8.240 nan 0.000 0.493 477 T N -0.675 113.882 114.554 0.005 0.000 3.035 477 T HA 0.074 4.424 4.350 0.000 0.000 0.268 477 T C 1.427 176.158 174.700 0.051 0.000 1.109 477 T CA 0.742 62.855 62.100 0.023 0.000 1.119 477 T CB -0.223 68.656 68.868 0.019 0.000 0.900 477 T HN 0.526 nan 8.240 nan 0.000 0.503 478 E N 1.109 121.348 120.200 0.065 0.000 2.479 478 E HA 0.055 4.405 4.350 0.000 0.000 0.193 478 E C 2.208 178.920 176.600 0.186 0.000 1.049 478 E CA -0.189 56.290 56.400 0.131 0.000 0.870 478 E CB 0.022 29.805 29.700 0.137 0.000 0.944 478 E HN 0.708 nan 8.360 nan 0.000 0.492 479 R N 0.595 121.158 120.500 0.106 0.000 2.189 479 R HA -0.008 4.332 4.340 0.000 0.000 0.223 479 R C 1.413 177.823 176.300 0.184 0.000 1.092 479 R CA 1.036 57.188 56.100 0.088 0.000 0.989 479 R CB -0.127 30.149 30.300 -0.040 0.000 0.876 479 R HN -0.018 nan 8.270 nan 0.000 0.457 480 N N 0.286 119.099 118.700 0.188 0.000 2.290 480 N HA -0.116 4.625 4.740 0.000 0.000 0.179 480 N C 1.352 177.011 175.510 0.249 0.000 1.016 480 N CA 0.854 54.038 53.050 0.223 0.000 0.871 480 N CB -0.416 38.169 38.487 0.163 0.000 0.987 480 N HN 0.241 nan 8.380 nan 0.000 0.431 481 Y N 2.431 122.823 120.300 0.152 0.000 2.128 481 Y HA -0.129 4.421 4.550 0.000 0.000 0.284 481 Y C 2.277 178.308 175.900 0.218 0.000 1.154 481 Y CA 1.722 59.912 58.100 0.150 0.000 1.149 481 Y CB 0.025 38.558 38.460 0.122 0.000 0.976 481 Y HN -0.059 nan 8.280 nan 0.000 0.505 482 R N -1.471 119.219 120.500 0.315 0.000 2.066 482 R HA -0.218 4.123 4.340 0.000 0.000 0.232 482 R C 2.150 178.696 176.300 0.410 0.000 1.131 482 R CA 1.702 58.046 56.100 0.406 0.000 0.955 482 R CB -0.992 29.627 30.300 0.532 0.000 0.851 482 R HN 0.435 nan 8.270 nan 0.000 0.432 483 Y N 1.399 121.859 120.300 0.266 0.000 2.274 483 Y HA -0.136 4.415 4.550 0.000 0.000 0.290 483 Y C 2.164 178.110 175.900 0.077 0.000 1.145 483 Y CA 0.825 59.074 58.100 0.249 0.000 1.203 483 Y CB -0.309 38.283 38.460 0.219 0.000 0.984 483 Y HN 0.052 nan 8.280 nan 0.000 0.533 484 A N -0.298 122.494 122.820 -0.047 0.000 1.930 484 A HA -0.042 4.278 4.320 0.000 0.000 0.217 484 A C 2.515 179.881 177.584 -0.364 0.000 1.175 484 A CA 1.520 53.428 52.037 -0.216 0.000 0.627 484 A CB -1.517 17.386 19.000 -0.161 0.000 0.815 484 A HN 0.525 nan 8.150 nan 0.000 0.443 485 G N -1.362 107.205 108.800 -0.389 0.000 2.408 485 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 485 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 485 G C 1.501 175.755 174.900 -1.077 0.000 1.150 485 G CA 0.872 45.602 45.100 -0.616 0.000 0.776 485 G HN 0.694 nan 8.290 nan 0.000 0.542 486 W N 1.726 122.335 121.300 -1.151 0.000 2.355 486 W HA -0.046 4.614 4.660 0.000 0.000 0.309 486 W C 2.053 178.120 176.519 -0.753 0.000 1.206 486 W CA 1.467 58.160 57.345 -1.087 0.000 1.284 486 W CB -0.085 28.827 29.460 -0.914 0.000 1.145 486 W HN 0.203 nan 8.180 nan 0.000 0.502 487 K N 0.401 120.388 120.400 -0.687 0.000 2.148 487 K HA -0.188 4.132 4.320 0.000 0.000 0.204 487 K C 2.166 178.392 176.600 -0.623 0.000 1.050 487 K CA 1.361 57.270 56.287 -0.630 0.000 0.942 487 K CB -0.360 31.865 32.500 -0.459 0.000 0.724 487 K HN 0.037 nan 8.250 nan 0.000 0.446 488 K N 0.948 120.976 120.400 -0.621 0.000 2.097 488 K HA -0.108 4.212 4.320 0.000 0.000 0.205 488 K C 2.081 178.213 176.600 -0.781 0.000 1.050 488 K CA 1.132 57.073 56.287 -0.577 0.000 0.938 488 K CB -0.030 32.173 32.500 -0.494 0.000 0.718 488 K HN 0.124 nan 8.250 nan 0.000 0.442 489 A N 0.609 122.814 122.820 -1.025 0.000 1.873 489 A HA -0.094 4.226 4.320 0.000 0.000 0.215 489 A C 2.209 179.177 177.584 -1.027 0.000 1.186 489 A CA 1.441 52.662 52.037 -1.360 0.000 0.616 489 A CB -0.601 17.749 19.000 -1.082 0.000 0.823 489 A HN 0.149 nan 8.150 nan 0.000 0.442 490 V N 0.433 119.737 119.914 -1.016 0.000 2.343 490 V HA -0.268 3.852 4.120 0.000 0.000 0.247 490 V C 2.573 178.315 176.094 -0.587 0.000 1.051 490 V CA 2.487 64.285 62.300 -0.837 0.000 1.036 490 V CB -0.680 30.576 31.823 -0.944 0.000 0.654 490 V HN 0.694 nan 8.190 nan 0.000 0.451 491 K N 0.692 120.774 120.400 -0.530 0.000 2.103 491 K HA -0.169 4.151 4.320 0.000 0.000 0.207 491 K C 2.154 178.596 176.600 -0.263 0.000 1.048 491 K CA 1.583 57.660 56.287 -0.349 0.000 0.930 491 K CB -0.253 32.064 32.500 -0.306 0.000 0.716 491 K HN 0.376 nan 8.250 nan 0.000 0.444 492 R N -0.615 119.690 120.500 -0.325 0.000 2.236 492 R HA 0.097 4.437 4.340 0.000 0.000 0.208 492 R C 2.018 178.342 176.300 0.040 0.000 1.036 492 R CA 0.828 56.844 56.100 -0.139 0.000 1.001 492 R CB -0.058 30.108 30.300 -0.224 0.000 0.896 492 R HN 0.236 nan 8.270 nan 0.000 0.464 493 A N 0.652 123.449 122.820 -0.039 0.000 2.072 493 A HA 0.111 4.431 4.320 0.000 0.000 0.216 493 A C 0.954 178.541 177.584 0.005 0.000 1.156 493 A CA 0.128 52.160 52.037 -0.008 0.000 0.701 493 A CB -0.022 18.923 19.000 -0.091 0.000 0.816 493 A HN 0.115 nan 8.150 nan 0.000 0.458 494 M N -0.770 118.800 119.600 -0.051 0.000 2.249 494 M HA 0.327 4.807 4.480 0.000 0.000 0.340 494 M C 0.996 177.350 176.300 0.089 0.000 1.166 494 M CA 0.769 56.062 55.300 -0.012 0.000 1.115 494 M CB 0.225 32.774 32.600 -0.085 0.000 1.606 494 M HN 0.717 nan 8.290 nan 0.000 0.448 495 A N 2.387 125.285 122.820 0.131 0.000 2.791 495 A HA -0.165 4.156 4.320 0.000 0.000 0.292 495 A C 0.754 178.393 177.584 0.092 0.000 1.487 495 A CA 1.105 53.199 52.037 0.094 0.000 0.760 495 A CB -2.233 16.776 19.000 0.014 0.000 1.031 495 A HN 1.136 nan 8.150 nan 0.000 0.503 496 W N -0.060 121.244 121.300 0.007 0.000 2.526 496 W HA 0.171 4.831 4.660 0.000 0.000 0.294 496 W C 0.638 177.150 176.519 -0.013 0.000 1.181 496 W CA 1.194 58.533 57.345 -0.010 0.000 1.373 496 W CB -0.021 29.440 29.460 0.002 0.000 1.112 496 W HN 0.576 nan 8.180 nan 0.000 0.545 497 E N 2.671 122.944 120.200 0.122 0.000 2.344 497 E HA -0.018 4.332 4.350 0.000 0.000 0.270 497 E C -0.402 176.124 176.600 -0.124 0.000 1.021 497 E CA 0.312 56.755 56.400 0.072 0.000 0.887 497 E CB 0.562 30.457 29.700 0.325 0.000 0.997 497 E HN -0.023 nan 8.360 nan 0.000 0.429 498 E N 4.200 124.287 120.200 -0.187 0.000 2.257 498 E HA 0.035 4.385 4.350 0.000 0.000 0.278 498 E C 0.237 176.762 176.600 -0.124 0.000 1.049 498 E CA -0.185 56.067 56.400 -0.247 0.000 0.876 498 E CB 0.248 29.840 29.700 -0.180 0.000 1.035 498 E HN 0.531 nan 8.360 nan 0.000 0.419 499 H N 0.000 118.949 119.070 -0.202 0.000 2.539 499 H HA 0.000 4.556 4.556 0.000 0.000 0.296 499 H CA 0.000 55.965 56.048 -0.139 0.000 1.023 499 H CB 0.000 29.646 29.762 -0.192 0.000 1.292 499 H HN 0.000 nan 8.280 nan 0.000 0.496