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_G 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 SEVYGQTNID GKGGTRIPIS 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 KRAMAWEE 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 0.000 174.697 174.700 -0.005 0.000 1.109 1 T CA 0.000 62.100 62.100 0.001 0.000 1.349 1 T CB 0.000 68.875 68.868 0.011 0.000 0.612 2 E N 1.896 122.089 120.200 -0.012 0.000 2.299 2 E HA 0.069 4.419 4.350 0.000 0.000 0.272 2 E C -0.332 176.255 176.600 -0.022 0.000 1.043 2 E CA -0.292 56.092 56.400 -0.026 0.000 0.895 2 E CB 0.429 30.102 29.700 -0.045 0.000 1.011 2 E HN 0.246 nan 8.360 nan 0.000 0.432 3 K N 5.375 125.767 120.400 -0.013 0.000 2.220 3 K HA 0.085 4.405 4.320 0.000 0.000 0.283 3 K C 0.207 176.806 176.600 -0.002 0.000 1.098 3 K CA 0.010 56.294 56.287 -0.005 0.000 0.928 3 K CB 0.538 33.039 32.500 0.001 0.000 1.214 3 K HN 0.446 nan 8.250 nan 0.000 0.442 4 K N 1.413 121.727 120.400 -0.142 0.000 2.353 4 K HA 0.095 4.416 4.320 0.000 0.000 0.195 4 K C -0.096 176.227 176.600 -0.462 0.000 1.031 4 K CA 0.297 56.398 56.287 -0.310 0.000 1.079 4 K CB 0.345 32.443 32.500 -0.670 0.000 0.857 4 K HN 0.289 nan 8.250 nan 0.000 0.535 5 Y N 0.401 120.679 120.300 -0.036 0.000 2.570 5 Y HA 0.443 4.993 4.550 0.000 0.000 0.345 5 Y C 0.016 175.661 175.900 -0.424 0.000 1.014 5 Y CA -1.439 56.579 58.100 -0.136 0.000 1.063 5 Y CB 1.405 39.837 38.460 -0.046 0.000 1.272 5 Y HN -0.231 nan 8.280 nan 0.000 0.477 6 I N 2.484 122.946 120.570 -0.180 0.000 2.474 6 I HA 0.413 4.583 4.170 0.000 0.000 0.294 6 I C -0.882 175.239 176.117 0.007 0.000 1.005 6 I CA -0.933 60.255 61.300 -0.187 0.000 1.113 6 I CB 1.788 39.668 38.000 -0.199 0.000 1.289 6 I HN 0.281 nan 8.210 nan 0.000 0.436 7 V N 4.858 124.771 119.914 -0.003 0.000 2.435 7 V HA 0.624 4.744 4.120 0.000 0.000 0.290 7 V C 0.386 176.497 176.094 0.029 0.000 1.030 7 V CA -0.667 61.641 62.300 0.013 0.000 0.881 7 V CB 1.599 33.417 31.823 -0.008 0.000 0.983 7 V HN 0.862 nan 8.190 nan 0.000 0.445 8 A N 6.103 128.944 122.820 0.034 0.000 2.292 8 A HA 0.817 5.137 4.320 0.000 0.000 0.319 8 A C -0.603 176.995 177.584 0.023 0.000 1.206 8 A CA -0.550 51.507 52.037 0.034 0.000 0.835 8 A CB 0.502 19.522 19.000 0.033 0.000 1.164 8 A HN 0.825 nan 8.150 nan 0.000 0.505 9 L N 2.328 123.566 121.223 0.025 0.000 2.264 9 L HA 0.383 4.723 4.340 0.000 0.000 0.289 9 L C -0.517 176.373 176.870 0.032 0.000 1.044 9 L CA -0.508 54.345 54.840 0.022 0.000 0.807 9 L CB 1.233 43.305 42.059 0.021 0.000 1.192 9 L HN 0.683 nan 8.230 nan 0.000 0.425 10 D N 3.248 123.669 120.400 0.036 0.000 2.432 10 D HA 0.050 4.690 4.640 0.000 0.000 0.265 10 D C -0.493 175.851 176.300 0.073 0.000 1.160 10 D CA -0.371 53.658 54.000 0.049 0.000 0.911 10 D CB 0.937 41.763 40.800 0.045 0.000 1.052 10 D HN 0.269 nan 8.370 nan 0.000 0.508 11 Q N 2.480 122.328 119.800 0.080 0.000 2.361 11 Q HA 0.467 4.807 4.340 0.000 0.000 0.250 11 Q C -0.112 175.989 176.000 0.169 0.000 1.023 11 Q CA -0.345 55.522 55.803 0.107 0.000 0.915 11 Q CB 0.996 29.784 28.738 0.084 0.000 1.238 11 Q HN 0.604 nan 8.270 nan 0.000 0.451 12 G N 2.041 110.984 108.800 0.238 0.000 2.613 12 G HA2 0.290 4.250 3.960 0.000 0.000 0.303 12 G HA3 0.290 4.250 3.960 0.000 0.000 0.303 12 G C 0.651 175.802 174.900 0.419 0.000 1.312 12 G CA -0.222 45.041 45.100 0.271 0.000 1.036 12 G HN 0.553 nan 8.290 nan 0.000 0.513 13 T N -0.267 114.530 114.554 0.404 0.000 2.746 13 T HA -0.116 4.234 4.350 0.000 0.000 0.267 13 T C 2.403 177.235 174.700 0.219 0.000 1.039 13 T CA 2.256 64.659 62.100 0.505 0.000 1.142 13 T CB -0.267 68.948 68.868 0.579 0.000 0.866 13 T HN 0.708 nan 8.240 nan 0.000 0.444 14 T N -1.268 113.282 114.554 -0.006 0.000 3.003 14 T HA 0.368 4.718 4.350 0.000 0.000 0.261 14 T C 0.507 174.824 174.700 -0.639 0.000 1.003 14 T CA 0.048 61.903 62.100 -0.409 0.000 0.917 14 T CB 0.197 68.973 68.868 -0.153 0.000 1.084 14 T HN 0.384 nan 8.240 nan 0.000 0.522 15 S N 0.082 115.695 115.700 -0.145 0.000 2.547 15 S HA 0.663 5.133 4.470 0.000 0.000 0.270 15 S C -1.209 173.624 174.600 0.389 0.000 1.150 15 S CA -0.723 57.556 58.200 0.132 0.000 0.850 15 S CB 1.829 65.055 63.200 0.043 0.000 1.118 15 S HN 0.117 nan 8.310 nan 0.000 0.461 16 S N 1.559 117.476 115.700 0.361 0.000 2.508 16 S HA 0.684 5.154 4.470 0.000 0.000 0.284 16 S C -0.284 174.372 174.600 0.093 0.000 1.192 16 S CA -0.829 57.473 58.200 0.171 0.000 1.070 16 S CB 0.568 63.805 63.200 0.062 0.000 1.004 16 S HN 0.672 nan 8.310 nan 0.000 0.493 17 R N 0.903 121.441 120.500 0.063 0.000 2.725 17 R HA 0.784 5.124 4.340 0.000 0.000 0.277 17 R C -1.308 175.003 176.300 0.018 0.000 0.987 17 R CA -0.763 55.361 56.100 0.040 0.000 0.901 17 R CB 2.070 32.399 30.300 0.049 0.000 1.207 17 R HN 0.653 nan 8.270 nan 0.000 0.463 18 A N 1.739 124.562 122.820 0.005 0.000 2.422 18 A HA 0.709 5.029 4.320 0.000 0.000 0.302 18 A C -1.248 176.333 177.584 -0.004 0.000 1.041 18 A CA -0.639 51.395 52.037 -0.006 0.000 0.708 18 A CB 1.746 20.729 19.000 -0.028 0.000 1.257 18 A HN 0.344 nan 8.150 nan 0.000 0.414 19 V N 2.179 122.094 119.914 0.002 0.000 2.638 19 V HA 0.535 4.655 4.120 0.000 0.000 0.306 19 V C -0.517 175.583 176.094 0.010 0.000 1.052 19 V CA -0.629 61.676 62.300 0.008 0.000 0.885 19 V CB 1.840 33.676 31.823 0.021 0.000 0.999 19 V HN 0.722 nan 8.190 nan 0.000 0.424 20 V N 5.378 125.292 119.914 0.001 0.000 2.435 20 V HA 0.614 4.734 4.120 0.000 0.000 0.290 20 V C -0.152 175.993 176.094 0.084 0.000 1.030 20 V CA -0.349 61.954 62.300 0.004 0.000 0.881 20 V CB 1.583 33.336 31.823 -0.117 0.000 0.983 20 V HN 0.872 nan 8.190 nan 0.000 0.445 21 M N 4.038 123.746 119.600 0.179 0.000 2.591 21 M HA 0.512 4.992 4.480 0.000 0.000 0.306 21 M C -0.669 175.885 176.300 0.425 0.000 1.190 21 M CA -0.532 54.935 55.300 0.279 0.000 0.889 21 M CB 2.233 35.019 32.600 0.310 0.000 1.728 21 M HN 0.874 nan 8.290 nan 0.000 0.458 22 D N -0.951 119.716 120.400 0.444 0.000 2.564 22 D HA 0.134 4.774 4.640 0.000 0.000 0.273 22 D C 0.702 177.327 176.300 0.541 0.000 1.192 22 D CA -0.144 54.115 54.000 0.432 0.000 1.080 22 D CB 0.095 41.084 40.800 0.315 0.000 1.160 22 D HN 0.675 nan 8.370 nan 0.000 0.607 23 H N -1.005 118.249 119.070 0.307 0.000 2.456 23 H HA -0.079 4.477 4.556 0.000 0.000 0.296 23 H C 0.054 175.639 175.328 0.427 0.000 1.079 23 H CA 1.153 57.294 56.048 0.155 0.000 1.322 23 H CB 0.362 29.947 29.762 -0.296 0.000 1.388 23 H HN 0.321 nan 8.280 nan 0.000 0.538 24 D N -0.017 120.585 120.400 0.336 0.000 2.328 24 D HA 0.133 4.773 4.640 0.000 0.000 0.226 24 D C 1.112 177.559 176.300 0.245 0.000 1.066 24 D CA 0.774 54.916 54.000 0.238 0.000 0.861 24 D CB -0.007 40.898 40.800 0.175 0.000 0.912 24 D HN 0.424 nan 8.370 nan 0.000 0.521 25 A N 0.518 123.575 122.820 0.395 0.000 2.826 25 A HA -0.257 4.063 4.320 0.000 0.000 0.274 25 A C 0.291 178.013 177.584 0.231 0.000 1.443 25 A CA 0.259 52.512 52.037 0.360 0.000 0.833 25 A CB -2.192 16.976 19.000 0.280 0.000 1.023 25 A HN 0.261 nan 8.150 nan 0.000 0.600 26 N N 0.392 119.222 118.700 0.217 0.000 2.492 26 N HA 0.294 5.034 4.740 0.000 0.000 0.260 26 N C 0.362 175.970 175.510 0.164 0.000 1.215 26 N CA 0.077 53.224 53.050 0.162 0.000 0.923 26 N CB 0.341 38.919 38.487 0.152 0.000 1.092 26 N HN 0.412 nan 8.380 nan 0.000 0.448 27 I N 3.496 124.136 120.570 0.116 0.000 2.436 27 I HA 0.023 4.193 4.170 0.000 0.000 0.289 27 I C 1.491 177.657 176.117 0.081 0.000 1.083 27 I CA -0.144 61.212 61.300 0.093 0.000 1.372 27 I CB 0.027 38.065 38.000 0.063 0.000 1.408 27 I HN 0.381 nan 8.210 nan 0.000 0.516 28 I N 3.207 123.823 120.570 0.076 0.000 2.731 28 I HA 0.060 4.230 4.170 0.000 0.000 0.260 28 I C 0.965 177.081 176.117 -0.002 0.000 1.138 28 I CA 0.828 62.156 61.300 0.046 0.000 1.461 28 I CB -0.046 37.969 38.000 0.025 0.000 1.128 28 I HN 0.618 nan 8.210 nan 0.000 0.438 29 S N -0.126 115.567 115.700 -0.013 0.000 2.560 29 S HA 0.587 5.057 4.470 0.000 0.000 0.283 29 S C -1.309 173.281 174.600 -0.017 0.000 1.141 29 S CA -0.443 57.740 58.200 -0.028 0.000 0.902 29 S CB 1.460 64.619 63.200 -0.068 0.000 1.104 29 S HN -0.163 nan 8.310 nan 0.000 0.454 30 V N 3.121 123.029 119.914 -0.010 0.000 2.638 30 V HA 0.766 4.886 4.120 0.000 0.000 0.306 30 V C -0.321 175.769 176.094 -0.007 0.000 1.052 30 V CA -0.655 61.643 62.300 -0.003 0.000 0.885 30 V CB 1.951 33.780 31.823 0.010 0.000 0.999 30 V HN 0.831 nan 8.190 nan 0.000 0.424 31 S N 3.093 118.789 115.700 -0.008 0.000 2.542 31 S HA 0.755 5.225 4.470 0.000 0.000 0.293 31 S C -0.955 173.648 174.600 0.005 0.000 1.089 31 S CA -0.691 57.505 58.200 -0.007 0.000 0.961 31 S CB 2.074 65.262 63.200 -0.021 0.000 1.062 31 S HN 0.816 nan 8.310 nan 0.000 0.483 32 Q N 1.434 121.240 119.800 0.010 0.000 2.289 32 Q HA 0.659 4.999 4.340 0.000 0.000 0.270 32 Q C -1.628 174.389 176.000 0.027 0.000 1.038 32 Q CA -0.783 55.035 55.803 0.026 0.000 0.812 32 Q CB 1.500 30.256 28.738 0.030 0.000 1.300 32 Q HN 0.471 nan 8.270 nan 0.000 0.427 33 R N 2.566 123.096 120.500 0.050 0.000 2.502 33 R HA 0.275 4.615 4.340 0.000 0.000 0.298 33 R C -1.207 175.158 176.300 0.108 0.000 1.018 33 R CA -0.358 55.777 56.100 0.059 0.000 0.899 33 R CB 1.098 31.424 30.300 0.043 0.000 1.181 33 R HN 0.585 nan 8.270 nan 0.000 0.444 34 E N 4.433 124.660 120.200 0.046 0.000 2.390 34 E HA 0.230 4.580 4.350 0.000 0.000 0.261 34 E C -0.203 176.421 176.600 0.041 0.000 1.076 34 E CA 0.048 56.427 56.400 -0.036 0.000 0.905 34 E CB 0.504 30.158 29.700 -0.076 0.000 0.984 34 E HN 0.472 nan 8.360 nan 0.000 0.427 35 F N -2.380 117.536 119.950 -0.056 0.000 2.643 35 F HA 0.426 4.953 4.527 0.000 0.000 0.314 35 F C -0.030 175.717 175.800 -0.087 0.000 1.096 35 F CA -1.507 56.447 58.000 -0.078 0.000 0.953 35 F CB 0.932 39.869 39.000 -0.106 0.000 1.345 35 F HN 0.263 nan 8.300 nan 0.000 0.468 36 E N 1.598 121.833 120.200 0.058 0.000 2.366 36 E HA 0.072 4.422 4.350 0.000 0.000 0.266 36 E C -0.863 175.709 176.600 -0.047 0.000 1.015 36 E CA -0.489 55.895 56.400 -0.027 0.000 0.906 36 E CB 0.661 30.370 29.700 0.015 0.000 0.979 36 E HN 0.475 nan 8.360 nan 0.000 0.443 37 Q N 4.388 124.090 119.800 -0.162 0.000 2.337 37 Q HA 0.256 4.596 4.340 0.000 0.000 0.255 37 Q C -0.214 175.422 176.000 -0.606 0.000 0.997 37 Q CA -0.036 55.588 55.803 -0.298 0.000 0.925 37 Q CB 0.603 29.149 28.738 -0.318 0.000 1.212 37 Q HN 0.517 nan 8.270 nan 0.000 0.436 38 I N 3.422 123.723 120.570 -0.448 0.000 2.312 38 I HA 0.131 4.301 4.170 0.000 0.000 0.291 38 I C -0.632 175.234 176.117 -0.419 0.000 1.031 38 I CA -0.672 60.422 61.300 -0.344 0.000 1.293 38 I CB 0.264 38.192 38.000 -0.119 0.000 1.403 38 I HN 0.374 nan 8.210 nan 0.000 0.484 39 Y N 7.392 127.709 120.300 0.028 0.000 2.842 39 Y HA 0.335 4.885 4.550 0.000 0.000 0.334 39 Y C -1.686 174.226 175.900 0.020 0.000 1.019 39 Y CA -2.442 55.673 58.100 0.025 0.000 1.258 39 Y CB 0.134 38.593 38.460 -0.001 0.000 1.106 39 Y HN 0.488 nan 8.280 nan 0.000 0.545 40 P HA -0.054 nan 4.420 nan 0.000 0.225 40 P C -0.293 176.956 177.300 -0.086 0.000 1.156 40 P CA 1.066 64.203 63.100 0.062 0.000 0.787 40 P CB 0.496 32.280 31.700 0.140 0.000 0.802 41 K N -3.107 117.211 120.400 -0.136 0.000 2.615 41 K HA 0.423 4.743 4.320 0.000 0.000 0.291 41 K C -3.564 172.925 176.600 -0.184 0.000 1.017 41 K CA -2.192 53.916 56.287 -0.298 0.000 0.882 41 K CB -0.013 32.080 32.500 -0.678 0.000 1.522 41 K HN -0.357 nan 8.250 nan 0.000 0.412 42 P HA 0.153 nan 4.420 nan 0.000 0.271 42 P C 0.622 177.924 177.300 0.002 0.000 1.216 42 P CA 1.424 64.481 63.100 -0.072 0.000 0.771 42 P CB 0.548 32.205 31.700 -0.071 0.000 0.864 43 G N 0.655 109.485 108.800 0.049 0.000 2.258 43 G HA2 -0.188 3.772 3.960 0.000 0.000 0.233 43 G HA3 -0.188 3.772 3.960 0.000 0.000 0.233 43 G C -0.550 174.493 174.900 0.238 0.000 1.006 43 G CA -0.622 44.549 45.100 0.117 0.000 0.620 43 G HN 0.336 nan 8.290 nan 0.000 0.511 44 W N 0.609 121.867 121.300 -0.071 0.000 2.376 44 W HA 0.683 5.343 4.660 0.000 0.000 0.322 44 W C 0.055 176.571 176.519 -0.005 0.000 1.160 44 W CA -1.034 56.260 57.345 -0.084 0.000 1.218 44 W CB 1.446 30.852 29.460 -0.090 0.000 1.205 44 W HN 0.249 nan 8.180 nan 0.000 0.559 45 V N 3.151 123.113 119.914 0.080 0.000 2.612 45 V HA 0.371 4.491 4.120 0.000 0.000 0.301 45 V C -0.454 175.535 176.094 -0.174 0.000 1.059 45 V CA -1.208 61.080 62.300 -0.020 0.000 0.886 45 V CB 1.490 33.246 31.823 -0.111 0.000 1.007 45 V HN 0.474 nan 8.190 nan 0.000 0.426 46 E N 2.346 122.442 120.200 -0.174 0.000 2.312 46 E HA 0.635 4.985 4.350 0.000 0.000 0.267 46 E C -1.375 175.179 176.600 -0.077 0.000 0.894 46 E CA -0.914 55.393 56.400 -0.156 0.000 0.773 46 E CB 2.837 32.496 29.700 -0.069 0.000 1.241 46 E HN 0.791 nan 8.360 nan 0.000 0.432 47 H N 0.116 119.165 119.070 -0.035 0.000 2.622 47 H HA 0.175 4.731 4.556 0.000 0.000 0.363 47 H C -1.063 174.242 175.328 -0.040 0.000 1.151 47 H CA -1.097 54.964 56.048 0.021 0.000 1.184 47 H CB 1.812 31.628 29.762 0.090 0.000 1.643 47 H HN 0.363 nan 8.280 nan 0.000 0.531 48 D N 3.261 123.723 120.400 0.104 0.000 2.325 48 D HA 0.067 4.707 4.640 0.000 0.000 0.251 48 D C -1.854 174.438 176.300 -0.013 0.000 1.196 48 D CA -2.369 51.638 54.000 0.011 0.000 0.866 48 D CB 1.526 42.338 40.800 0.021 0.000 1.101 48 D HN 0.272 nan 8.370 nan 0.000 0.476 49 P HA -0.079 nan 4.420 nan 0.000 0.222 49 P C 1.392 178.840 177.300 0.246 0.000 1.147 49 P CA 0.878 63.893 63.100 -0.141 0.000 0.790 49 P CB 0.182 31.466 31.700 -0.694 0.000 0.780 50 M N -1.409 118.308 119.600 0.194 0.000 2.447 50 M HA -0.008 4.472 4.480 0.000 0.000 0.264 50 M C 1.963 178.385 176.300 0.203 0.000 1.095 50 M CA 1.184 56.664 55.300 0.299 0.000 1.125 50 M CB -1.107 31.619 32.600 0.210 0.000 1.389 50 M HN 0.064 nan 8.290 nan 0.000 0.459 51 E N 0.820 121.072 120.200 0.086 0.000 2.086 51 E HA -0.043 4.307 4.350 0.000 0.000 0.190 51 E C 2.028 178.540 176.600 -0.146 0.000 0.975 51 E CA 0.524 56.923 56.400 -0.001 0.000 0.813 51 E CB 0.195 29.906 29.700 0.018 0.000 0.768 51 E HN 0.383 nan 8.360 nan 0.000 0.457 52 I N 0.860 121.299 120.570 -0.219 0.000 2.208 52 I HA -0.284 3.886 4.170 0.000 0.000 0.245 52 I C 2.348 178.441 176.117 -0.040 0.000 1.097 52 I CA 1.285 62.372 61.300 -0.356 0.000 1.363 52 I CB -0.405 37.483 38.000 -0.187 0.000 1.051 52 I HN 0.464 nan 8.210 nan 0.000 0.413 53 W N 1.810 123.095 121.300 -0.025 0.000 2.379 53 W HA -0.225 4.435 4.660 0.000 0.000 0.307 53 W C 2.519 178.984 176.519 -0.089 0.000 1.200 53 W CA 1.352 58.655 57.345 -0.070 0.000 1.297 53 W CB -0.052 29.371 29.460 -0.062 0.000 1.140 53 W HN 0.125 nan 8.180 nan 0.000 0.507 54 A N 1.006 123.690 122.820 -0.228 0.000 1.877 54 A HA -0.256 4.064 4.320 0.000 0.000 0.216 54 A C 1.936 179.328 177.584 -0.320 0.000 1.186 54 A CA 3.020 54.839 52.037 -0.363 0.000 0.620 54 A CB -1.537 17.387 19.000 -0.126 0.000 0.822 54 A HN 0.445 nan 8.150 nan 0.000 0.443 55 T N -2.979 111.454 114.554 -0.201 0.000 2.915 55 T HA -0.140 4.210 4.350 0.000 0.000 0.269 55 T C 1.865 176.469 174.700 -0.160 0.000 1.071 55 T CA 1.629 63.651 62.100 -0.130 0.000 1.132 55 T CB -0.175 68.683 68.868 -0.017 0.000 0.878 55 T HN 0.387 nan 8.240 nan 0.000 0.479 56 Q N 1.124 120.790 119.800 -0.223 0.000 2.163 56 Q HA 0.162 4.502 4.340 0.000 0.000 0.198 56 Q C 2.495 178.327 176.000 -0.280 0.000 0.954 56 Q CA 1.484 57.178 55.803 -0.181 0.000 0.851 56 Q CB -0.660 28.013 28.738 -0.108 0.000 0.928 56 Q HN 0.526 nan 8.270 nan 0.000 0.459 57 S N -0.730 114.656 115.700 -0.524 0.000 2.357 57 S HA -0.121 4.349 4.470 0.000 0.000 0.221 57 S C 1.973 176.353 174.600 -0.367 0.000 1.031 57 S CA 1.410 59.236 58.200 -0.624 0.000 0.982 57 S CB -0.561 61.904 63.200 -1.225 0.000 0.853 57 S HN 0.647 nan 8.310 nan 0.000 0.458 58 S N 1.306 116.816 115.700 -0.318 0.000 2.359 58 S HA -0.165 4.305 4.470 0.000 0.000 0.224 58 S C 2.156 176.675 174.600 -0.135 0.000 1.035 58 S CA 2.121 60.205 58.200 -0.193 0.000 1.018 58 S CB -1.806 61.300 63.200 -0.156 0.000 0.876 58 S HN 0.789 nan 8.310 nan 0.000 0.448 59 T N 0.371 114.854 114.554 -0.118 0.000 2.867 59 T HA 0.021 4.371 4.350 0.000 0.000 0.268 59 T C 1.742 176.394 174.700 -0.079 0.000 1.057 59 T CA 1.119 63.173 62.100 -0.077 0.000 1.136 59 T CB -0.704 68.136 68.868 -0.046 0.000 0.874 59 T HN 0.331 nan 8.240 nan 0.000 0.466 60 L N 1.133 122.294 121.223 -0.103 0.000 2.109 60 L HA 0.194 4.534 4.340 0.000 0.000 0.207 60 L C 2.477 179.296 176.870 -0.085 0.000 1.086 60 L CA 1.175 55.963 54.840 -0.087 0.000 0.760 60 L CB -0.726 41.276 42.059 -0.095 0.000 0.910 60 L HN 0.155 nan 8.230 nan 0.000 0.437 61 V N -0.174 119.680 119.914 -0.099 0.000 2.453 61 V HA -0.232 3.888 4.120 0.000 0.000 0.247 61 V C 2.582 178.634 176.094 -0.071 0.000 1.048 61 V CA 1.844 64.093 62.300 -0.085 0.000 1.049 61 V CB -0.420 31.346 31.823 -0.095 0.000 0.672 61 V HN 0.601 nan 8.190 nan 0.000 0.457 62 E N -0.259 119.899 120.200 -0.070 0.000 2.046 62 E HA -0.174 4.176 4.350 0.000 0.000 0.190 62 E C 2.284 178.851 176.600 -0.055 0.000 0.982 62 E CA 1.280 57.645 56.400 -0.057 0.000 0.800 62 E CB -0.010 29.659 29.700 -0.051 0.000 0.756 62 E HN 0.327 nan 8.360 nan 0.000 0.449 63 V N 0.860 120.739 119.914 -0.058 0.000 2.490 63 V HA -0.201 3.919 4.120 0.000 0.000 0.250 63 V C 2.059 178.105 176.094 -0.081 0.000 1.061 63 V CA 1.398 63.661 62.300 -0.061 0.000 1.064 63 V CB -0.146 31.644 31.823 -0.055 0.000 0.670 63 V HN 0.315 nan 8.190 nan 0.000 0.461 64 L N -0.703 120.470 121.223 -0.082 0.000 2.162 64 L HA 0.093 4.433 4.340 0.000 0.000 0.205 64 L C 2.694 179.517 176.870 -0.078 0.000 1.086 64 L CA 1.100 55.882 54.840 -0.097 0.000 0.778 64 L CB -0.764 41.245 42.059 -0.084 0.000 0.928 64 L HN 0.346 nan 8.230 nan 0.000 0.446 65 A N 1.559 124.342 122.820 -0.062 0.000 1.877 65 A HA -0.237 4.083 4.320 0.000 0.000 0.216 65 A C 2.325 179.882 177.584 -0.045 0.000 1.186 65 A CA 2.059 54.067 52.037 -0.049 0.000 0.620 65 A CB -0.477 18.497 19.000 -0.043 0.000 0.822 65 A HN 0.498 nan 8.150 nan 0.000 0.443 66 K N -0.612 119.760 120.400 -0.047 0.000 2.209 66 K HA 0.083 4.403 4.320 0.000 0.000 0.204 66 K C 1.556 178.129 176.600 -0.044 0.000 1.048 66 K CA 1.435 57.699 56.287 -0.040 0.000 0.940 66 K CB -0.280 32.199 32.500 -0.036 0.000 0.729 66 K HN 0.299 nan 8.250 nan 0.000 0.451 67 A N 1.320 124.101 122.820 -0.064 0.000 2.348 67 A HA 0.060 4.380 4.320 0.000 0.000 0.224 67 A C 0.052 177.592 177.584 -0.074 0.000 1.227 67 A CA 0.417 52.406 52.037 -0.080 0.000 0.885 67 A CB -0.001 18.918 19.000 -0.136 0.000 0.933 67 A HN 0.492 nan 8.150 nan 0.000 0.506 68 D N -0.923 119.442 120.400 -0.060 0.000 2.739 68 D HA -0.139 4.501 4.640 0.000 0.000 0.240 68 D C -0.561 175.714 176.300 -0.043 0.000 1.114 68 D CA 0.687 54.664 54.000 -0.039 0.000 0.695 68 D CB -1.749 39.040 40.800 -0.018 0.000 1.078 68 D HN 0.483 nan 8.370 nan 0.000 0.434 69 I N 0.525 121.049 120.570 -0.077 0.000 2.441 69 I HA 0.381 4.551 4.170 0.000 0.000 0.295 69 I C 0.779 176.872 176.117 -0.041 0.000 0.994 69 I CA -0.683 60.569 61.300 -0.080 0.000 1.144 69 I CB 1.878 39.729 38.000 -0.248 0.000 1.314 69 I HN 0.188 nan 8.210 nan 0.000 0.445 70 S N 2.171 117.872 115.700 0.002 0.000 2.664 70 S HA 0.292 4.762 4.470 0.000 0.000 0.304 70 S C 0.929 175.537 174.600 0.014 0.000 1.099 70 S CA -0.184 58.017 58.200 0.003 0.000 1.003 70 S CB 1.734 64.940 63.200 0.010 0.000 1.092 70 S HN 0.720 nan 8.310 nan 0.000 0.525 71 S N 0.296 115.997 115.700 0.002 0.000 2.419 71 S HA -0.176 4.294 4.470 0.000 0.000 0.233 71 S C 1.175 175.783 174.600 0.013 0.000 1.016 71 S CA 1.229 59.430 58.200 0.001 0.000 0.974 71 S CB -0.919 62.276 63.200 -0.008 0.000 0.786 71 S HN 0.898 nan 8.310 nan 0.000 0.492 72 D N 1.045 121.455 120.400 0.017 0.000 2.363 72 D HA -0.077 4.563 4.640 0.000 0.000 0.226 72 D C 1.445 177.765 176.300 0.033 0.000 1.020 72 D CA 0.435 54.446 54.000 0.018 0.000 0.892 72 D CB -0.533 40.274 40.800 0.013 0.000 0.900 72 D HN 0.601 nan 8.370 nan 0.000 0.531 73 Q N -0.184 119.655 119.800 0.065 0.000 2.282 73 Q HA 0.282 4.622 4.340 0.000 0.000 0.206 73 Q C 0.186 176.261 176.000 0.124 0.000 0.878 73 Q CA -0.093 55.777 55.803 0.111 0.000 0.944 73 Q CB 0.963 29.837 28.738 0.226 0.000 1.100 73 Q HN 0.344 nan 8.270 nan 0.000 0.509 74 I N 0.779 121.389 120.570 0.067 0.000 2.312 74 I HA 0.155 4.325 4.170 0.000 0.000 0.291 74 I C 0.958 177.042 176.117 -0.054 0.000 1.031 74 I CA -0.382 60.927 61.300 0.016 0.000 1.293 74 I CB 1.439 39.443 38.000 0.007 0.000 1.403 74 I HN 0.035 nan 8.210 nan 0.000 0.484 75 A N 5.472 128.202 122.820 -0.150 0.000 1.930 75 A HA 0.448 4.768 4.320 0.000 0.000 0.217 75 A C 1.053 178.553 177.584 -0.140 0.000 1.175 75 A CA 1.352 53.285 52.037 -0.175 0.000 0.627 75 A CB -0.010 18.770 19.000 -0.366 0.000 0.815 75 A HN 0.842 nan 8.150 nan 0.000 0.443 76 A N -1.694 121.032 122.820 -0.157 0.000 2.590 76 A HA 0.586 4.906 4.320 0.000 0.000 0.296 76 A C -1.245 176.307 177.584 -0.054 0.000 1.050 76 A CA -0.547 51.438 52.037 -0.086 0.000 0.697 76 A CB 0.307 19.263 19.000 -0.073 0.000 1.277 76 A HN 0.240 nan 8.150 nan 0.000 0.411 77 I N 1.421 121.990 120.570 -0.002 0.000 2.377 77 I HA 0.586 4.756 4.170 0.000 0.000 0.293 77 I C 0.779 176.935 176.117 0.065 0.000 0.987 77 I CA -0.397 60.919 61.300 0.026 0.000 1.185 77 I CB 2.187 40.206 38.000 0.030 0.000 1.341 77 I HN 0.800 nan 8.210 nan 0.000 0.455 78 G N 6.939 115.781 108.800 0.071 0.000 2.416 78 G HA2 0.704 4.665 3.960 0.000 0.000 0.329 78 G HA3 0.704 4.665 3.960 0.000 0.000 0.329 78 G C -0.842 174.100 174.900 0.069 0.000 1.173 78 G CA -0.360 44.795 45.100 0.093 0.000 0.929 78 G HN 0.311 nan 8.290 nan 0.000 0.475 79 I N 1.051 121.662 120.570 0.068 0.000 2.433 79 I HA 0.582 4.752 4.170 0.000 0.000 0.292 79 I C 0.008 176.141 176.117 0.025 0.000 1.001 79 I CA -0.519 60.806 61.300 0.042 0.000 1.119 79 I CB 1.579 39.595 38.000 0.027 0.000 1.289 79 I HN 0.450 nan 8.210 nan 0.000 0.438 80 T N 6.255 120.824 114.554 0.025 0.000 2.894 80 T HA 0.638 4.988 4.350 0.000 0.000 0.309 80 T C -1.498 173.220 174.700 0.030 0.000 1.208 80 T CA -0.644 61.465 62.100 0.016 0.000 1.016 80 T CB 1.762 70.637 68.868 0.011 0.000 1.192 80 T HN 0.872 nan 8.240 nan 0.000 0.491 81 N N 2.027 120.742 118.700 0.025 0.000 2.636 81 N HA 0.179 4.919 4.740 0.000 0.000 0.261 81 N C -1.256 174.279 175.510 0.041 0.000 1.195 81 N CA -0.842 52.240 53.050 0.054 0.000 0.902 81 N CB 1.424 39.950 38.487 0.065 0.000 1.627 81 N HN 0.813 nan 8.380 nan 0.000 0.491 82 Q N 1.133 120.994 119.800 0.101 0.000 2.308 82 Q HA 0.116 4.456 4.340 0.000 0.000 0.313 82 Q C -0.317 175.741 176.000 0.098 0.000 1.075 82 Q CA 0.269 56.142 55.803 0.116 0.000 0.995 82 Q CB 0.633 29.587 28.738 0.360 0.000 1.107 82 Q HN 0.406 nan 8.270 nan 0.000 0.380 83 R N 1.965 122.449 120.500 -0.026 0.000 2.580 83 R HA 0.096 4.436 4.340 0.000 0.000 0.267 83 R C 0.218 176.611 176.300 0.155 0.000 1.125 83 R CA -0.200 55.916 56.100 0.026 0.000 1.188 83 R CB 0.377 30.648 30.300 -0.050 0.000 1.155 83 R HN 0.906 nan 8.270 nan 0.000 0.586 84 E N -1.463 118.847 120.200 0.183 0.000 5.229 84 E HA -0.261 4.089 4.350 0.000 0.000 0.167 84 E C -0.376 176.395 176.600 0.285 0.000 1.240 84 E CA 2.233 58.794 56.400 0.268 0.000 2.124 84 E CB -1.487 28.393 29.700 0.301 0.000 1.848 84 E HN 0.685 nan 8.360 nan 0.000 0.388 85 T N 2.032 116.773 114.554 0.312 0.000 2.830 85 T HA 0.121 4.471 4.350 0.000 0.000 0.282 85 T C 0.065 174.856 174.700 0.152 0.000 1.024 85 T CA 1.208 63.443 62.100 0.225 0.000 1.144 85 T CB 0.300 69.321 68.868 0.255 0.000 1.035 85 T HN 0.154 nan 8.240 nan 0.000 0.507 86 T N 4.504 119.128 114.554 0.117 0.000 2.824 86 T HA 0.636 4.986 4.350 0.000 0.000 0.282 86 T C -0.087 174.650 174.700 0.062 0.000 0.993 86 T CA -0.555 61.628 62.100 0.138 0.000 0.967 86 T CB 0.732 69.758 68.868 0.263 0.000 0.960 86 T HN 0.429 nan 8.240 nan 0.000 0.441 87 I N 2.359 122.936 120.570 0.011 0.000 2.545 87 I HA 0.601 4.771 4.170 0.000 0.000 0.292 87 I C -0.840 175.356 176.117 0.132 0.000 1.040 87 I CA -1.204 60.092 61.300 -0.007 0.000 1.068 87 I CB 2.289 40.117 38.000 -0.286 0.000 1.251 87 I HN 0.250 nan 8.210 nan 0.000 0.424 88 V N 4.877 124.872 119.914 0.135 0.000 2.487 88 V HA 0.533 4.653 4.120 0.000 0.000 0.298 88 V C -1.073 175.086 176.094 0.108 0.000 1.028 88 V CA -0.449 61.886 62.300 0.059 0.000 0.860 88 V CB 1.342 33.204 31.823 0.064 0.000 0.991 88 V HN 0.878 nan 8.190 nan 0.000 0.427 89 W N 2.428 123.616 121.300 -0.186 0.000 3.032 89 W HA 0.778 5.438 4.660 0.000 0.000 0.341 89 W C -0.703 175.721 176.519 -0.160 0.000 1.202 89 W CA -1.022 56.211 57.345 -0.186 0.000 1.132 89 W CB 0.886 30.202 29.460 -0.239 0.000 1.465 89 W HN 0.463 nan 8.180 nan 0.000 0.576 90 E N 1.977 122.249 120.200 0.119 0.000 2.259 90 E HA 0.033 4.383 4.350 0.000 0.000 0.281 90 E C 0.884 177.549 176.600 0.109 0.000 1.037 90 E CA -0.467 55.957 56.400 0.040 0.000 0.854 90 E CB 1.983 31.741 29.700 0.096 0.000 1.051 90 E HN 0.566 nan 8.360 nan 0.000 0.409 91 K N 3.336 123.727 120.400 -0.014 0.000 2.057 91 K HA -0.239 4.081 4.320 0.000 0.000 0.206 91 K C 1.813 178.639 176.600 0.376 0.000 1.050 91 K CA 1.650 58.016 56.287 0.131 0.000 0.935 91 K CB 0.169 32.683 32.500 0.024 0.000 0.715 91 K HN 0.418 nan 8.250 nan 0.000 0.439 92 E N 0.194 120.520 120.200 0.211 0.000 2.077 92 E HA -0.147 4.203 4.350 0.000 0.000 0.193 92 E C 1.481 178.198 176.600 0.195 0.000 0.989 92 E CA 2.313 58.815 56.400 0.171 0.000 0.800 92 E CB -0.076 29.685 29.700 0.103 0.000 0.746 92 E HN 0.470 nan 8.360 nan 0.000 0.452 93 T N -4.407 110.277 114.554 0.217 0.000 3.023 93 T HA 0.342 4.692 4.350 0.000 0.000 0.253 93 T C 1.517 176.377 174.700 0.266 0.000 1.038 93 T CA 0.268 62.484 62.100 0.193 0.000 0.962 93 T CB 0.429 69.386 68.868 0.147 0.000 1.018 93 T HN 0.375 nan 8.240 nan 0.000 0.521 94 G N 1.797 110.864 108.800 0.445 0.000 2.166 94 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 94 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 94 G C -0.032 175.066 174.900 0.330 0.000 0.986 94 G CA 0.477 45.883 45.100 0.509 0.000 0.683 94 G HN 0.777 nan 8.290 nan 0.000 0.527 95 K N 1.151 121.718 120.400 0.279 0.000 2.276 95 K HA 0.457 4.777 4.320 0.000 0.000 0.285 95 K C -2.287 174.426 176.600 0.188 0.000 1.062 95 K CA -2.093 54.316 56.287 0.202 0.000 0.918 95 K CB 1.006 33.595 32.500 0.148 0.000 1.055 95 K HN 0.005 nan 8.250 nan 0.000 0.477 96 P HA -0.043 nan 4.420 nan 0.000 0.268 96 P C 0.384 177.734 177.300 0.085 0.000 1.205 96 P CA 0.087 63.213 63.100 0.044 0.000 0.771 96 P CB 0.415 32.050 31.700 -0.109 0.000 0.858 97 I N -0.098 120.542 120.570 0.117 0.000 3.578 97 I HA 0.255 4.425 4.170 0.000 0.000 0.295 97 I C -0.222 176.041 176.117 0.244 0.000 1.280 97 I CA 0.686 62.073 61.300 0.145 0.000 1.347 97 I CB -0.098 37.975 38.000 0.122 0.000 1.051 97 I HN 0.156 nan 8.210 nan 0.000 0.460 98 Y N 0.820 121.162 120.300 0.070 0.000 2.641 98 Y HA 0.376 4.926 4.550 0.000 0.000 0.333 98 Y C -0.561 175.348 175.900 0.014 0.000 1.174 98 Y CA -1.206 56.946 58.100 0.088 0.000 1.057 98 Y CB 0.859 39.410 38.460 0.153 0.000 1.322 98 Y HN -0.066 nan 8.280 nan 0.000 0.457 99 N N 1.758 120.179 118.700 -0.464 0.000 2.265 99 N HA 0.194 4.934 4.740 0.000 0.000 0.231 99 N C -0.457 175.050 175.510 -0.004 0.000 1.266 99 N CA 0.945 53.858 53.050 -0.228 0.000 0.862 99 N CB 0.460 38.766 38.487 -0.301 0.000 1.100 99 N HN 0.756 nan 8.380 nan 0.000 0.439 100 A N 1.628 124.413 122.820 -0.057 0.000 2.511 100 A HA 0.210 4.530 4.320 0.000 0.000 0.242 100 A C 0.440 178.008 177.584 -0.028 0.000 1.069 100 A CA -0.032 51.982 52.037 -0.037 0.000 0.763 100 A CB -0.309 18.678 19.000 -0.021 0.000 1.001 100 A HN 0.603 nan 8.150 nan 0.000 0.498 101 I N 3.770 124.325 120.570 -0.025 0.000 2.297 101 I HA 0.175 4.345 4.170 0.000 0.000 0.291 101 I C -0.083 175.962 176.117 -0.120 0.000 1.033 101 I CA -0.464 60.764 61.300 -0.121 0.000 1.253 101 I CB 1.102 38.988 38.000 -0.189 0.000 1.396 101 I HN 0.351 nan 8.210 nan 0.000 0.476 102 V N 6.322 126.096 119.914 -0.233 0.000 3.003 102 V HA -0.010 4.111 4.120 0.000 0.000 0.305 102 V C 1.284 177.296 176.094 -0.136 0.000 1.078 102 V CA -0.412 61.733 62.300 -0.257 0.000 1.083 102 V CB 0.883 32.345 31.823 -0.602 0.000 1.039 102 V HN 0.936 nan 8.190 nan 0.000 0.481 103 W N 1.436 122.738 121.300 0.004 0.000 2.341 103 W HA -0.203 4.457 4.660 0.000 0.000 0.283 103 W C 1.215 177.716 176.519 -0.030 0.000 1.215 103 W CA 1.168 58.572 57.345 0.098 0.000 1.211 103 W CB -0.668 28.959 29.460 0.280 0.000 1.131 103 W HN 0.659 nan 8.180 nan 0.000 0.552 104 Q N 0.407 119.784 119.800 -0.706 0.000 2.389 104 Q HA 0.008 4.348 4.340 0.000 0.000 0.204 104 Q C 1.215 176.964 176.000 -0.418 0.000 0.944 104 Q CA 0.359 55.694 55.803 -0.781 0.000 0.908 104 Q CB 0.042 28.171 28.738 -1.016 0.000 1.002 104 Q HN 0.111 nan 8.270 nan 0.000 0.493 105 C N 1.802 120.907 119.300 -0.324 0.000 2.642 105 C HA 0.070 4.530 4.460 0.000 0.000 0.420 105 C C 1.209 176.045 174.990 -0.256 0.000 1.349 105 C CA -0.232 58.617 59.018 -0.283 0.000 1.821 105 C CB -0.063 27.462 27.740 -0.359 0.000 2.637 105 C HN 0.394 nan 8.230 nan 0.000 0.605 106 R N 3.859 124.229 120.500 -0.216 0.000 2.432 106 R HA 0.052 4.392 4.340 0.000 0.000 0.260 106 R C 2.078 178.273 176.300 -0.175 0.000 0.935 106 R CA 0.007 56.015 56.100 -0.152 0.000 1.080 106 R CB -0.542 29.714 30.300 -0.073 0.000 1.155 106 R HN 0.872 nan 8.270 nan 0.000 0.531 107 R N 0.771 121.001 120.500 -0.449 0.000 2.159 107 R HA -0.086 4.254 4.340 0.000 0.000 0.237 107 R C 0.922 177.058 176.300 -0.274 0.000 1.131 107 R CA 2.002 57.759 56.100 -0.570 0.000 0.982 107 R CB -0.647 28.658 30.300 -1.659 0.000 0.868 107 R HN 0.017 nan 8.270 nan 0.000 0.453 108 T N -2.879 111.532 114.554 -0.238 0.000 3.272 108 T HA 0.421 4.771 4.350 0.000 0.000 0.250 108 T C 1.674 176.358 174.700 -0.027 0.000 1.082 108 T CA 0.146 62.200 62.100 -0.077 0.000 0.968 108 T CB 0.709 69.542 68.868 -0.059 0.000 1.015 108 T HN 0.345 nan 8.240 nan 0.000 0.563 109 A N 2.365 125.173 122.820 -0.021 0.000 1.892 109 A HA -0.194 4.126 4.320 0.000 0.000 0.218 109 A C 2.321 179.900 177.584 -0.009 0.000 1.188 109 A CA 1.927 53.968 52.037 0.006 0.000 0.631 109 A CB -0.804 18.211 19.000 0.025 0.000 0.822 109 A HN 0.730 nan 8.150 nan 0.000 0.447 110 E N -0.168 120.012 120.200 -0.034 0.000 2.077 110 E HA -0.176 4.174 4.350 0.000 0.000 0.193 110 E C 1.880 178.249 176.600 -0.384 0.000 0.989 110 E CA 1.290 57.589 56.400 -0.169 0.000 0.800 110 E CB -0.314 29.310 29.700 -0.127 0.000 0.746 110 E HN 0.647 nan 8.360 nan 0.000 0.452 111 I N 0.822 121.274 120.570 -0.196 0.000 2.194 111 I HA -0.376 3.794 4.170 0.000 0.000 0.246 111 I C 2.534 178.620 176.117 -0.052 0.000 1.093 111 I CA 1.043 62.268 61.300 -0.124 0.000 1.355 111 I CB -0.331 37.672 38.000 0.005 0.000 1.046 111 I HN 0.387 nan 8.210 nan 0.000 0.413 112 C N 0.440 119.730 119.300 -0.017 0.000 2.440 112 C HA -0.124 4.336 4.460 0.000 0.000 0.278 112 C C 2.636 177.661 174.990 0.059 0.000 1.295 112 C CA 0.666 59.711 59.018 0.044 0.000 1.738 112 C CB -1.022 26.755 27.740 0.063 0.000 1.987 112 C HN 0.487 nan 8.230 nan 0.000 0.492 113 E N -0.278 119.938 120.200 0.027 0.000 2.153 113 E HA -0.202 4.148 4.350 0.000 0.000 0.194 113 E C 1.860 178.576 176.600 0.194 0.000 0.988 113 E CA 1.181 57.639 56.400 0.097 0.000 0.811 113 E CB -0.089 29.667 29.700 0.093 0.000 0.746 113 E HN 0.708 nan 8.360 nan 0.000 0.466 114 H N -0.165 118.943 119.070 0.064 0.000 2.436 114 H HA 0.033 4.589 4.556 0.000 0.000 0.294 114 H C 2.084 177.437 175.328 0.041 0.000 1.048 114 H CA 0.627 56.704 56.048 0.048 0.000 1.353 114 H CB -0.242 29.545 29.762 0.041 0.000 1.414 114 H HN 0.121 nan 8.280 nan 0.000 0.536 115 L N 0.369 121.695 121.223 0.171 0.000 2.012 115 L HA -0.191 4.149 4.340 0.000 0.000 0.210 115 L C 2.497 179.424 176.870 0.095 0.000 1.073 115 L CA 1.413 56.318 54.840 0.109 0.000 0.748 115 L CB -0.278 41.836 42.059 0.091 0.000 0.891 115 L HN 0.160 nan 8.230 nan 0.000 0.431 116 K N -0.358 120.104 120.400 0.103 0.000 2.057 116 K HA -0.183 4.137 4.320 0.000 0.000 0.206 116 K C 2.303 178.953 176.600 0.082 0.000 1.050 116 K CA 1.098 57.439 56.287 0.089 0.000 0.935 116 K CB -0.117 32.440 32.500 0.096 0.000 0.715 116 K HN 0.171 nan 8.250 nan 0.000 0.439 117 R N 0.903 121.462 120.500 0.098 0.000 2.148 117 R HA -0.115 4.225 4.340 0.000 0.000 0.227 117 R C 0.482 176.810 176.300 0.047 0.000 1.103 117 R CA 1.373 57.518 56.100 0.076 0.000 0.983 117 R CB 0.110 30.465 30.300 0.092 0.000 0.874 117 R HN 0.085 nan 8.270 nan 0.000 0.451 118 D N -0.964 119.466 120.400 0.050 0.000 2.328 118 D HA 0.121 4.761 4.640 0.000 0.000 0.226 118 D C 0.717 177.031 176.300 0.023 0.000 1.066 118 D CA 0.834 54.850 54.000 0.025 0.000 0.861 118 D CB 0.659 41.473 40.800 0.024 0.000 0.912 118 D HN 0.475 nan 8.370 nan 0.000 0.521 119 G N 0.549 109.371 108.800 0.037 0.000 2.143 119 G HA2 -0.283 3.677 3.960 0.000 0.000 0.249 119 G HA3 -0.283 3.677 3.960 0.000 0.000 0.249 119 G C 0.875 175.805 174.900 0.050 0.000 0.981 119 G CA 0.076 45.199 45.100 0.038 0.000 0.665 119 G HN 0.430 nan 8.290 nan 0.000 0.528 120 L N 0.215 121.474 121.223 0.060 0.000 2.592 120 L HA 0.236 4.576 4.340 0.000 0.000 0.227 120 L C 2.272 179.209 176.870 0.112 0.000 1.127 120 L CA 0.827 55.719 54.840 0.088 0.000 0.884 120 L CB 0.054 42.157 42.059 0.072 0.000 1.065 120 L HN 0.524 nan 8.230 nan 0.000 0.457 121 E N 1.200 121.446 120.200 0.076 0.000 2.049 121 E HA -0.333 4.017 4.350 0.000 0.000 0.198 121 E C 1.605 178.231 176.600 0.042 0.000 1.007 121 E CA 2.271 58.701 56.400 0.051 0.000 0.809 121 E CB 0.098 29.821 29.700 0.039 0.000 0.749 121 E HN 0.423 nan 8.360 nan 0.000 0.450 122 D N -1.201 119.229 120.400 0.051 0.000 2.144 122 D HA -0.183 4.457 4.640 0.000 0.000 0.200 122 D C 1.850 178.157 176.300 0.013 0.000 0.978 122 D CA 1.096 55.111 54.000 0.024 0.000 0.833 122 D CB -0.267 40.548 40.800 0.025 0.000 0.961 122 D HN 0.353 nan 8.370 nan 0.000 0.470 123 Y N 0.789 121.083 120.300 -0.011 0.000 2.145 123 Y HA -0.137 4.413 4.550 0.000 0.000 0.286 123 Y C 2.021 177.914 175.900 -0.011 0.000 1.145 123 Y CA 1.635 59.729 58.100 -0.010 0.000 1.148 123 Y CB -0.243 38.214 38.460 -0.006 0.000 0.981 123 Y HN 0.010 nan 8.280 nan 0.000 0.507 124 I N 0.038 120.684 120.570 0.127 0.000 2.226 124 I HA -0.318 3.853 4.170 0.000 0.000 0.245 124 I C 2.692 178.752 176.117 -0.095 0.000 1.100 124 I CA 1.781 63.104 61.300 0.038 0.000 1.374 124 I CB -0.462 37.588 38.000 0.083 0.000 1.057 124 I HN 0.187 nan 8.210 nan 0.000 0.413 125 R N 0.769 121.218 120.500 -0.085 0.000 2.075 125 R HA -0.123 4.217 4.340 0.000 0.000 0.232 125 R C 2.322 178.556 176.300 -0.110 0.000 1.126 125 R CA 1.808 57.847 56.100 -0.101 0.000 0.963 125 R CB -0.061 30.196 30.300 -0.072 0.000 0.858 125 R HN 0.181 nan 8.270 nan 0.000 0.435 126 S N 0.537 116.151 115.700 -0.145 0.000 2.428 126 S HA 0.027 4.497 4.470 0.000 0.000 0.230 126 S C 1.248 175.798 174.600 -0.083 0.000 1.014 126 S CA 0.825 58.950 58.200 -0.124 0.000 0.957 126 S CB -0.035 63.057 63.200 -0.180 0.000 0.784 126 S HN 0.441 nan 8.310 nan 0.000 0.499 127 N N 0.494 119.056 118.700 -0.230 0.000 2.454 127 N HA 0.020 4.761 4.740 0.000 0.000 0.177 127 N C 1.681 177.106 175.510 -0.140 0.000 1.049 127 N CA 1.448 54.384 53.050 -0.191 0.000 0.887 127 N CB 0.216 38.404 38.487 -0.498 0.000 1.095 127 N HN 0.567 nan 8.380 nan 0.000 0.446 128 T N -3.550 110.917 114.554 -0.145 0.000 2.990 128 T HA 0.306 4.656 4.350 0.000 0.000 0.250 128 T C 1.381 175.993 174.700 -0.147 0.000 1.041 128 T CA 0.913 62.942 62.100 -0.118 0.000 1.010 128 T CB 0.784 69.595 68.868 -0.094 0.000 1.003 128 T HN 0.197 nan 8.240 nan 0.000 0.499 129 G N 1.374 110.087 108.800 -0.145 0.000 2.199 129 G HA2 -0.193 3.767 3.960 0.000 0.000 0.254 129 G HA3 -0.193 3.767 3.960 0.000 0.000 0.254 129 G C -0.071 174.720 174.900 -0.182 0.000 0.982 129 G CA 0.338 45.359 45.100 -0.132 0.000 0.632 129 G HN 0.645 nan 8.290 nan 0.000 0.529 130 L N 0.349 121.410 121.223 -0.270 0.000 2.358 130 L HA 0.732 5.072 4.340 0.000 0.000 0.268 130 L C 0.891 177.577 176.870 -0.308 0.000 1.032 130 L CA -1.337 53.233 54.840 -0.450 0.000 0.805 130 L CB 1.640 43.188 42.059 -0.851 0.000 1.253 130 L HN -0.066 nan 8.230 nan 0.000 0.452 131 V N 1.758 121.475 119.914 -0.328 0.000 2.686 131 V HA 0.240 4.360 4.120 0.000 0.000 0.295 131 V C 0.309 176.362 176.094 -0.068 0.000 1.057 131 V CA -0.445 61.675 62.300 -0.300 0.000 1.012 131 V CB 1.798 33.114 31.823 -0.846 0.000 1.006 131 V HN 0.427 nan 8.190 nan 0.000 0.477 132 I N 3.918 124.464 120.570 -0.041 0.000 2.329 132 I HA 0.304 4.474 4.170 0.000 0.000 0.295 132 I C -0.254 175.924 176.117 0.101 0.000 1.109 132 I CA 0.571 61.914 61.300 0.072 0.000 1.297 132 I CB 0.008 38.046 38.000 0.064 0.000 1.433 132 I HN 0.698 nan 8.210 nan 0.000 0.509 133 D N 6.674 127.189 120.400 0.191 0.000 2.717 133 D HA 0.304 4.944 4.640 0.000 0.000 0.223 133 D C -2.260 174.123 176.300 0.139 0.000 1.240 133 D CA -1.345 52.760 54.000 0.174 0.000 0.801 133 D CB 2.543 43.472 40.800 0.215 0.000 1.556 133 D HN 0.004 nan 8.370 nan 0.000 0.462 134 P HA -0.110 nan 4.420 nan 0.000 0.231 134 P C 0.788 178.096 177.300 0.014 0.000 1.158 134 P CA 0.429 63.541 63.100 0.020 0.000 0.763 134 P CB -0.027 31.652 31.700 -0.035 0.000 0.805 135 Y N 0.191 120.341 120.300 -0.249 0.000 2.151 135 Y HA -0.139 4.411 4.550 0.000 0.000 0.284 135 Y C 0.753 176.410 175.900 -0.405 0.000 1.166 135 Y CA 0.565 58.406 58.100 -0.432 0.000 1.163 135 Y CB -0.974 36.982 38.460 -0.841 0.000 0.974 135 Y HN -0.171 nan 8.280 nan 0.000 0.511 136 F N -1.103 118.994 119.950 0.245 0.000 2.408 136 F HA 0.285 4.812 4.527 0.000 0.000 0.325 136 F C 1.787 177.659 175.800 0.120 0.000 1.082 136 F CA -0.233 57.826 58.000 0.099 0.000 1.032 136 F CB 0.657 39.665 39.000 0.014 0.000 1.259 136 F HN -0.398 nan 8.300 nan 0.000 0.503 137 S N 0.528 116.435 115.700 0.346 0.000 2.387 137 S HA -0.059 4.411 4.470 0.000 0.000 0.226 137 S C 2.271 176.968 174.600 0.163 0.000 1.026 137 S CA 1.016 59.379 58.200 0.271 0.000 0.972 137 S CB -0.632 62.799 63.200 0.386 0.000 0.814 137 S HN 0.937 nan 8.310 nan 0.000 0.477 138 G N 2.272 111.146 108.800 0.124 0.000 2.476 138 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 138 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 138 G C 1.637 176.550 174.900 0.022 0.000 1.164 138 G CA 1.779 46.887 45.100 0.014 0.000 0.768 138 G HN 0.634 nan 8.290 nan 0.000 0.560 139 T N -1.058 113.538 114.554 0.071 0.000 2.962 139 T HA 0.061 4.412 4.350 0.000 0.000 0.270 139 T C 2.121 176.862 174.700 0.069 0.000 1.088 139 T CA 1.440 63.578 62.100 0.064 0.000 1.127 139 T CB -0.100 68.810 68.868 0.070 0.000 0.883 139 T HN 0.362 nan 8.240 nan 0.000 0.493 140 K N 0.718 121.155 120.400 0.061 0.000 2.076 140 K HA 0.097 4.417 4.320 0.000 0.000 0.204 140 K C 2.353 179.010 176.600 0.095 0.000 1.051 140 K CA 0.958 57.273 56.287 0.046 0.000 0.949 140 K CB -0.301 32.220 32.500 0.035 0.000 0.726 140 K HN 0.202 nan 8.250 nan 0.000 0.443 141 V N 2.278 122.233 119.914 0.067 0.000 2.343 141 V HA -0.269 3.852 4.120 0.000 0.000 0.247 141 V C 2.365 178.465 176.094 0.009 0.000 1.051 141 V CA 1.757 64.075 62.300 0.029 0.000 1.036 141 V CB -0.497 31.232 31.823 -0.157 0.000 0.654 141 V HN 0.338 nan 8.190 nan 0.000 0.451 142 K N -0.816 119.586 120.400 0.004 0.000 2.063 142 K HA -0.282 4.038 4.320 0.000 0.000 0.208 142 K C 2.044 178.652 176.600 0.013 0.000 1.048 142 K CA 2.165 58.449 56.287 -0.004 0.000 0.928 142 K CB -0.353 32.150 32.500 0.005 0.000 0.713 142 K HN 0.572 nan 8.250 nan 0.000 0.442 143 W N 1.323 122.557 121.300 -0.110 0.000 2.358 143 W HA -0.126 4.535 4.660 0.000 0.000 0.303 143 W C 1.563 177.984 176.519 -0.163 0.000 1.208 143 W CA 1.480 58.737 57.345 -0.147 0.000 1.274 143 W CB -0.030 29.294 29.460 -0.227 0.000 1.138 143 W HN 0.022 nan 8.180 nan 0.000 0.515 144 I N 0.186 120.856 120.570 0.168 0.000 2.202 144 I HA -0.322 3.848 4.170 0.000 0.000 0.242 144 I C 2.312 178.384 176.117 -0.074 0.000 1.091 144 I CA 1.242 62.571 61.300 0.048 0.000 1.368 144 I CB -0.724 37.340 38.000 0.107 0.000 1.058 144 I HN -0.045 nan 8.210 nan 0.000 0.410 145 L N 0.191 121.374 121.223 -0.067 0.000 2.191 145 L HA -0.216 4.124 4.340 0.000 0.000 0.212 145 L C 1.896 178.682 176.870 -0.141 0.000 1.103 145 L CA 1.057 55.843 54.840 -0.089 0.000 0.769 145 L CB -0.606 41.405 42.059 -0.080 0.000 0.908 145 L HN 0.260 nan 8.230 nan 0.000 0.438 146 D N -1.420 118.859 120.400 -0.201 0.000 2.137 146 D HA -0.168 4.472 4.640 0.000 0.000 0.202 146 D C 2.011 178.122 176.300 -0.315 0.000 0.970 146 D CA 1.070 54.924 54.000 -0.244 0.000 0.837 146 D CB -0.039 40.592 40.800 -0.282 0.000 0.981 146 D HN 0.350 nan 8.370 nan 0.000 0.475 147 H N 0.118 118.841 119.070 -0.578 0.000 2.363 147 H HA 0.050 4.606 4.556 0.000 0.000 0.301 147 H C 0.119 175.264 175.328 -0.305 0.000 1.074 147 H CA 0.926 56.588 56.048 -0.643 0.000 1.354 147 H CB 0.135 29.210 29.762 -1.145 0.000 1.397 147 H HN -0.161 nan 8.280 nan 0.000 0.516 148 V N 3.565 123.315 119.914 -0.274 0.000 2.258 148 V HA 0.071 4.191 4.120 0.000 0.000 0.258 148 V C -0.183 175.818 176.094 -0.154 0.000 1.121 148 V CA -0.676 61.508 62.300 -0.193 0.000 0.942 148 V CB 0.432 32.246 31.823 -0.015 0.000 1.170 148 V HN 0.370 nan 8.190 nan 0.000 0.487 149 E N 3.158 123.250 120.200 -0.181 0.000 2.900 149 E HA 0.010 4.360 4.350 0.000 0.000 0.259 149 E C 1.409 177.959 176.600 -0.084 0.000 0.918 149 E CA 1.368 57.694 56.400 -0.123 0.000 0.960 149 E CB 0.436 30.068 29.700 -0.114 0.000 0.908 149 E HN 0.989 nan 8.360 nan 0.000 0.511 150 G N 2.555 111.312 108.800 -0.071 0.000 2.217 150 G HA2 -0.389 3.571 3.960 0.000 0.000 0.246 150 G HA3 -0.389 3.571 3.960 0.000 0.000 0.246 150 G C 1.166 176.036 174.900 -0.050 0.000 0.990 150 G CA 0.919 45.987 45.100 -0.053 0.000 0.627 150 G HN 0.591 nan 8.290 nan 0.000 0.522 151 S N 0.072 115.738 115.700 -0.057 0.000 2.383 151 S HA 0.016 4.486 4.470 0.000 0.000 0.227 151 S C 2.010 176.575 174.600 -0.059 0.000 1.026 151 S CA 1.491 59.660 58.200 -0.051 0.000 0.981 151 S CB -0.237 62.936 63.200 -0.045 0.000 0.818 151 S HN 0.550 nan 8.310 nan 0.000 0.472 152 R N 0.934 121.396 120.500 -0.064 0.000 2.096 152 R HA -0.007 4.333 4.340 0.000 0.000 0.235 152 R C 2.492 178.757 176.300 -0.059 0.000 1.127 152 R CA 1.376 57.436 56.100 -0.066 0.000 0.968 152 R CB -0.169 30.091 30.300 -0.066 0.000 0.861 152 R HN 0.342 nan 8.270 nan 0.000 0.440 153 E N 0.430 120.599 120.200 -0.051 0.000 2.072 153 E HA -0.161 4.189 4.350 0.000 0.000 0.191 153 E C 1.960 178.535 176.600 -0.042 0.000 0.985 153 E CA 1.275 57.650 56.400 -0.042 0.000 0.801 153 E CB 0.040 29.718 29.700 -0.036 0.000 0.750 153 E HN 0.314 nan 8.360 nan 0.000 0.452 154 R N 0.100 120.574 120.500 -0.043 0.000 2.115 154 R HA -0.023 4.317 4.340 0.000 0.000 0.230 154 R C 2.335 178.600 176.300 -0.058 0.000 1.111 154 R CA 1.037 57.111 56.100 -0.043 0.000 0.976 154 R CB -0.294 29.982 30.300 -0.040 0.000 0.870 154 R HN 0.073 nan 8.270 nan 0.000 0.445 155 A N 1.494 124.273 122.820 -0.069 0.000 1.877 155 A HA -0.194 4.126 4.320 0.000 0.000 0.216 155 A C 2.134 179.672 177.584 -0.075 0.000 1.186 155 A CA 1.322 53.306 52.037 -0.087 0.000 0.620 155 A CB -0.385 18.558 19.000 -0.094 0.000 0.822 155 A HN 0.196 nan 8.150 nan 0.000 0.443 156 R N -0.844 119.619 120.500 -0.062 0.000 2.083 156 R HA -0.078 4.262 4.340 0.000 0.000 0.237 156 R C 2.109 178.385 176.300 -0.039 0.000 1.137 156 R CA 1.657 57.728 56.100 -0.049 0.000 0.951 156 R CB -0.254 30.021 30.300 -0.041 0.000 0.851 156 R HN 0.416 nan 8.270 nan 0.000 0.434 157 R N -0.350 120.128 120.500 -0.037 0.000 2.369 157 R HA -0.001 4.339 4.340 0.000 0.000 0.200 157 R C 0.868 177.150 176.300 -0.029 0.000 1.046 157 R CA 0.639 56.723 56.100 -0.027 0.000 1.057 157 R CB 0.028 30.314 30.300 -0.023 0.000 0.888 157 R HN 0.495 nan 8.270 nan 0.000 0.474 158 G N 0.571 109.345 108.800 -0.043 0.000 2.155 158 G HA2 -0.342 3.618 3.960 0.000 0.000 0.257 158 G HA3 -0.342 3.618 3.960 0.000 0.000 0.257 158 G C 0.567 175.430 174.900 -0.062 0.000 0.983 158 G CA 0.646 45.718 45.100 -0.047 0.000 0.676 158 G HN 0.503 nan 8.290 nan 0.000 0.528 159 E N -0.796 119.365 120.200 -0.064 0.000 2.299 159 E HA 0.220 4.570 4.350 0.000 0.000 0.193 159 E C 1.074 177.603 176.600 -0.117 0.000 0.998 159 E CA 0.377 56.740 56.400 -0.063 0.000 0.851 159 E CB 0.218 29.895 29.700 -0.038 0.000 0.795 159 E HN 0.563 nan 8.360 nan 0.000 0.492 160 L N 1.522 122.646 121.223 -0.166 0.000 2.346 160 L HA 0.484 4.824 4.340 0.000 0.000 0.274 160 L C -0.583 176.049 176.870 -0.396 0.000 1.007 160 L CA -0.693 53.992 54.840 -0.259 0.000 0.818 160 L CB 1.603 43.559 42.059 -0.173 0.000 1.284 160 L HN -0.061 nan 8.230 nan 0.000 0.424 161 L N 2.325 123.111 121.223 -0.730 0.000 2.362 161 L HA 0.508 4.848 4.340 0.000 0.000 0.271 161 L C -0.897 175.402 176.870 -0.951 0.000 1.002 161 L CA -0.545 53.719 54.840 -0.959 0.000 0.818 161 L CB 2.415 43.464 42.059 -1.685 0.000 1.298 161 L HN 0.372 nan 8.230 nan 0.000 0.420 162 F N 1.293 120.895 119.950 -0.579 0.000 2.404 162 F HA 0.809 5.336 4.527 0.000 0.000 0.339 162 F C 0.190 175.939 175.800 -0.086 0.000 1.105 162 F CA -0.379 57.434 58.000 -0.312 0.000 1.087 162 F CB 1.705 40.582 39.000 -0.204 0.000 1.143 162 F HN 0.362 nan 8.300 nan 0.000 0.491 163 G N 2.985 111.275 108.800 -0.849 0.000 2.742 163 G HA2 0.471 4.431 3.960 0.000 0.000 0.296 163 G HA3 0.471 4.431 3.960 0.000 0.000 0.296 163 G C -1.049 173.450 174.900 -0.669 0.000 1.436 163 G CA -0.477 44.244 45.100 -0.632 0.000 0.928 163 G HN 0.851 nan 8.290 nan 0.000 0.520 164 T N -0.973 113.286 114.554 -0.491 0.000 2.698 164 T HA 0.289 4.639 4.350 0.000 0.000 0.295 164 T C 1.590 176.297 174.700 0.011 0.000 1.007 164 T CA -0.092 61.932 62.100 -0.126 0.000 0.980 164 T CB 1.127 69.996 68.868 0.003 0.000 1.036 164 T HN 0.337 nan 8.240 nan 0.000 0.526 165 V N 1.953 121.912 119.914 0.075 0.000 2.515 165 V HA -0.150 3.970 4.120 0.000 0.000 0.250 165 V C 2.696 178.874 176.094 0.140 0.000 1.058 165 V CA 2.106 64.491 62.300 0.141 0.000 1.064 165 V CB -1.051 30.865 31.823 0.154 0.000 0.675 165 V HN 1.023 nan 8.190 nan 0.000 0.461 166 D N -0.319 120.124 120.400 0.072 0.000 2.104 166 D HA -0.212 4.428 4.640 0.000 0.000 0.194 166 D C 1.923 178.246 176.300 0.039 0.000 0.994 166 D CA 2.112 56.128 54.000 0.027 0.000 0.830 166 D CB -0.805 39.973 40.800 -0.037 0.000 0.959 166 D HN 0.408 nan 8.370 nan 0.000 0.452 167 T N -0.100 114.494 114.554 0.067 0.000 2.777 167 T HA -0.124 4.226 4.350 0.000 0.000 0.266 167 T C 1.485 176.355 174.700 0.283 0.000 1.040 167 T CA 1.013 63.206 62.100 0.154 0.000 1.141 167 T CB -0.556 68.395 68.868 0.137 0.000 0.868 167 T HN 0.405 nan 8.240 nan 0.000 0.444 168 W N 1.783 123.059 121.300 -0.040 0.000 2.355 168 W HA -0.098 4.562 4.660 0.000 0.000 0.309 168 W C 1.610 178.007 176.519 -0.205 0.000 1.206 168 W CA 0.771 57.909 57.345 -0.345 0.000 1.284 168 W CB -0.451 28.750 29.460 -0.432 0.000 1.145 168 W HN 0.217 nan 8.180 nan 0.000 0.502 169 L N 0.654 121.840 121.223 -0.063 0.000 2.017 169 L HA -0.276 4.064 4.340 0.000 0.000 0.208 169 L C 2.568 179.364 176.870 -0.124 0.000 1.073 169 L CA 1.516 56.277 54.840 -0.131 0.000 0.745 169 L CB -0.900 41.195 42.059 0.060 0.000 0.894 169 L HN -0.051 nan 8.230 nan 0.000 0.432 170 I N -1.747 118.809 120.570 -0.024 0.000 2.361 170 I HA -0.306 3.864 4.170 0.000 0.000 0.251 170 I C 2.326 178.442 176.117 -0.001 0.000 1.133 170 I CA 1.364 62.664 61.300 -0.001 0.000 1.413 170 I CB -0.319 37.684 38.000 0.004 0.000 1.073 170 I HN 0.438 nan 8.210 nan 0.000 0.424 171 W N 2.303 123.496 121.300 -0.179 0.000 2.409 171 W HA -0.152 4.508 4.660 0.000 0.000 0.299 171 W C 2.464 178.721 176.519 -0.436 0.000 1.203 171 W CA 1.180 58.421 57.345 -0.174 0.000 1.298 171 W CB 0.110 29.559 29.460 -0.018 0.000 1.127 171 W HN -0.191 nan 8.180 nan 0.000 0.528 172 K N 0.027 120.108 120.400 -0.533 0.000 2.057 172 K HA -0.146 4.174 4.320 0.000 0.000 0.207 172 K C 1.929 178.078 176.600 -0.751 0.000 1.049 172 K CA 1.794 57.430 56.287 -1.084 0.000 0.931 172 K CB -0.896 30.269 32.500 -2.226 0.000 0.714 172 K HN 0.358 nan 8.250 nan 0.000 0.440 173 M N 0.567 119.929 119.600 -0.396 0.000 2.394 173 M HA -0.079 4.401 4.480 0.000 0.000 0.264 173 M C 1.375 177.605 176.300 -0.117 0.000 1.073 173 M CA 1.424 56.680 55.300 -0.074 0.000 1.111 173 M CB -0.144 32.483 32.600 0.046 0.000 1.401 173 M HN 0.114 nan 8.290 nan 0.000 0.448 174 T N -3.609 110.818 114.554 -0.211 0.000 3.174 174 T HA 0.217 4.567 4.350 0.000 0.000 0.269 174 T C 0.354 174.867 174.700 -0.311 0.000 1.017 174 T CA -0.377 61.610 62.100 -0.189 0.000 0.899 174 T CB 0.052 68.842 68.868 -0.129 0.000 1.077 174 T HN 0.430 nan 8.240 nan 0.000 0.552 175 Q N 0.366 119.916 119.800 -0.416 0.000 2.481 175 Q HA -0.223 4.117 4.340 0.000 0.000 0.272 175 Q C 1.135 176.704 176.000 -0.720 0.000 1.157 175 Q CA 0.659 56.169 55.803 -0.488 0.000 0.935 175 Q CB -2.114 26.456 28.738 -0.281 0.000 1.338 175 Q HN 1.116 nan 8.270 nan 0.000 0.494 176 G N -0.579 107.515 108.800 -1.176 0.000 2.159 176 G HA2 -0.375 3.585 3.960 0.000 0.000 0.256 176 G HA3 -0.375 3.585 3.960 0.000 0.000 0.256 176 G C 0.648 175.160 174.900 -0.647 0.000 0.977 176 G CA 0.535 44.641 45.100 -1.655 0.000 0.652 176 G HN 0.452 nan 8.290 nan 0.000 0.531 177 R N -0.828 119.443 120.500 -0.383 0.000 2.193 177 R HA 0.270 4.610 4.340 0.000 0.000 0.213 177 R C 0.501 176.793 176.300 -0.012 0.000 1.055 177 R CA 1.202 57.219 56.100 -0.138 0.000 0.995 177 R CB 0.401 30.642 30.300 -0.099 0.000 0.893 177 R HN 0.368 nan 8.270 nan 0.000 0.459 178 V N 1.061 120.979 119.914 0.006 0.000 2.483 178 V HA 0.169 4.289 4.120 0.000 0.000 0.297 178 V C -0.770 175.539 176.094 0.358 0.000 1.027 178 V CA -0.822 61.569 62.300 0.152 0.000 0.855 178 V CB 1.707 33.594 31.823 0.107 0.000 0.995 178 V HN 0.219 nan 8.190 nan 0.000 0.424 179 H N 4.074 123.303 119.070 0.265 0.000 2.736 179 H HA 0.736 5.292 4.556 0.000 0.000 0.271 179 H C -1.685 173.747 175.328 0.174 0.000 1.184 179 H CA -0.229 56.003 56.048 0.308 0.000 1.378 179 H CB 1.746 31.693 29.762 0.308 0.000 1.428 179 H HN 0.501 nan 8.280 nan 0.000 0.500 180 V N 3.922 123.851 119.914 0.025 0.000 3.049 180 V HA 0.465 4.585 4.120 0.000 0.000 0.309 180 V C -0.824 175.174 176.094 -0.160 0.000 1.148 180 V CA -0.310 61.932 62.300 -0.096 0.000 0.990 180 V CB 2.706 34.469 31.823 -0.099 0.000 1.039 180 V HN 0.760 nan 8.190 nan 0.000 0.430 181 T N 2.530 116.969 114.554 -0.191 0.000 2.865 181 T HA 0.491 4.841 4.350 0.000 0.000 0.294 181 T C -1.633 172.864 174.700 -0.338 0.000 1.119 181 T CA -0.417 61.548 62.100 -0.226 0.000 1.007 181 T CB 1.671 70.471 68.868 -0.113 0.000 1.225 181 T HN 0.997 nan 8.240 nan 0.000 0.515 182 D N 0.650 120.849 120.400 -0.335 0.000 2.440 182 D HA 0.204 4.844 4.640 0.000 0.000 0.258 182 D C 0.636 176.671 176.300 -0.442 0.000 1.092 182 D CA -0.448 53.320 54.000 -0.387 0.000 1.016 182 D CB 0.555 41.217 40.800 -0.231 0.000 1.141 182 D HN 0.516 nan 8.370 nan 0.000 0.552 183 Y N -0.233 119.903 120.300 -0.274 0.000 2.224 183 Y HA -0.197 4.353 4.550 0.000 0.000 0.289 183 Y C 2.908 178.620 175.900 -0.314 0.000 1.146 183 Y CA 1.947 59.825 58.100 -0.369 0.000 1.182 183 Y CB -1.170 37.164 38.460 -0.209 0.000 0.983 183 Y HN 0.620 nan 8.280 nan 0.000 0.524 184 T N -1.802 112.711 114.554 -0.067 0.000 2.708 184 T HA -0.208 4.142 4.350 0.000 0.000 0.266 184 T C 1.857 176.504 174.700 -0.088 0.000 1.037 184 T CA 1.692 63.747 62.100 -0.075 0.000 1.146 184 T CB -0.560 68.266 68.868 -0.069 0.000 0.865 184 T HN 0.280 nan 8.240 nan 0.000 0.435 185 N N 1.870 120.505 118.700 -0.109 0.000 2.142 185 N HA 0.050 4.790 4.740 0.000 0.000 0.186 185 N C 2.323 177.797 175.510 -0.060 0.000 1.023 185 N CA 1.441 54.451 53.050 -0.067 0.000 0.852 185 N CB -0.585 37.864 38.487 -0.063 0.000 0.998 185 N HN 0.637 nan 8.380 nan 0.000 0.424 186 A N 0.971 123.662 122.820 -0.214 0.000 1.972 186 A HA -0.135 4.185 4.320 0.000 0.000 0.219 186 A C 2.322 179.810 177.584 -0.159 0.000 1.169 186 A CA 1.914 53.757 52.037 -0.324 0.000 0.635 186 A CB -0.684 17.600 19.000 -1.192 0.000 0.810 186 A HN 0.461 nan 8.150 nan 0.000 0.446 187 S N -0.560 115.063 115.700 -0.129 0.000 2.469 187 S HA -0.097 4.373 4.470 0.000 0.000 0.238 187 S C 1.509 176.116 174.600 0.012 0.000 0.998 187 S CA 0.854 59.084 58.200 0.050 0.000 0.957 187 S CB -0.259 62.961 63.200 0.034 0.000 0.764 187 S HN 0.526 nan 8.310 nan 0.000 0.514 188 R N 1.370 121.885 120.500 0.025 0.000 2.334 188 R HA 0.165 4.505 4.340 0.000 0.000 0.216 188 R C 1.853 178.240 176.300 0.145 0.000 0.905 188 R CA 1.011 57.136 56.100 0.041 0.000 1.064 188 R CB -1.130 29.226 30.300 0.092 0.000 1.046 188 R HN 0.787 nan 8.270 nan 0.000 0.508 189 T N -2.879 111.783 114.554 0.180 0.000 3.067 189 T HA 0.086 4.436 4.350 0.000 0.000 0.257 189 T C 1.359 176.172 174.700 0.189 0.000 1.105 189 T CA 0.336 62.594 62.100 0.264 0.000 1.104 189 T CB 0.075 69.177 68.868 0.390 0.000 0.925 189 T HN 0.179 nan 8.240 nan 0.000 0.498 190 M N -0.577 119.082 119.600 0.099 0.000 2.907 190 M HA -0.185 4.295 4.480 0.000 0.000 0.186 190 M C -0.120 176.258 176.300 0.131 0.000 0.631 190 M CA 0.895 56.230 55.300 0.058 0.000 0.700 190 M CB -1.359 31.283 32.600 0.072 0.000 2.523 190 M HN 0.415 nan 8.290 nan 0.000 0.323 191 L N -1.315 120.046 121.223 0.230 0.000 2.766 191 L HA 0.349 4.689 4.340 0.000 0.000 0.242 191 L C 0.322 177.503 176.870 0.517 0.000 1.136 191 L CA -0.201 54.819 54.840 0.300 0.000 0.933 191 L CB 0.326 42.501 42.059 0.195 0.000 1.241 191 L HN 0.289 nan 8.230 nan 0.000 0.522 192 F N 1.297 121.389 119.950 0.237 0.000 2.436 192 F HA 0.388 4.915 4.527 0.000 0.000 0.340 192 F C 0.378 176.167 175.800 -0.020 0.000 1.113 192 F CA -0.777 57.254 58.000 0.051 0.000 1.022 192 F CB 1.010 39.916 39.000 -0.157 0.000 1.128 192 F HN -0.133 nan 8.300 nan 0.000 0.466 193 N N 6.925 125.283 118.700 -0.571 0.000 2.401 193 N HA 0.085 4.825 4.740 0.000 0.000 0.255 193 N C 1.058 176.230 175.510 -0.563 0.000 1.110 193 N CA -0.090 52.702 53.050 -0.429 0.000 0.949 193 N CB 0.813 39.124 38.487 -0.293 0.000 1.110 193 N HN 0.863 nan 8.380 nan 0.000 0.490 194 I N 1.201 121.578 120.570 -0.322 0.000 3.176 194 I HA -0.046 4.124 4.170 0.000 0.000 0.275 194 I C 0.708 176.637 176.117 -0.314 0.000 1.298 194 I CA 0.708 61.862 61.300 -0.242 0.000 1.445 194 I CB -0.129 37.782 38.000 -0.148 0.000 1.075 194 I HN 0.423 nan 8.210 nan 0.000 0.482 195 H N 1.078 120.081 119.070 -0.113 0.000 2.481 195 H HA 0.105 4.661 4.556 0.000 0.000 0.291 195 H C 2.327 177.584 175.328 -0.119 0.000 1.009 195 H CA 1.759 57.747 56.048 -0.100 0.000 1.282 195 H CB 0.052 29.731 29.762 -0.137 0.000 1.457 195 H HN 0.483 nan 8.280 nan 0.000 0.525 196 T N -0.733 113.778 114.554 -0.071 0.000 3.067 196 T HA 0.118 4.468 4.350 0.000 0.000 0.257 196 T C 1.070 175.654 174.700 -0.194 0.000 1.105 196 T CA -0.041 61.995 62.100 -0.108 0.000 1.104 196 T CB -0.187 68.620 68.868 -0.103 0.000 0.925 196 T HN 0.263 nan 8.240 nan 0.000 0.498 197 L N 1.012 122.017 121.223 -0.363 0.000 3.608 197 L HA -0.145 4.195 4.340 0.000 0.000 0.422 197 L C -0.414 176.207 176.870 -0.416 0.000 1.260 197 L CA 0.479 55.080 54.840 -0.399 0.000 0.889 197 L CB -1.871 40.096 42.059 -0.152 0.000 1.821 197 L HN 0.478 nan 8.230 nan 0.000 0.884 198 D N -1.502 118.454 120.400 -0.741 0.000 2.570 198 D HA 0.408 5.048 4.640 0.000 0.000 0.244 198 D C -0.545 175.379 176.300 -0.627 0.000 1.178 198 D CA -0.460 53.256 54.000 -0.473 0.000 0.881 198 D CB 0.869 41.585 40.800 -0.140 0.000 1.453 198 D HN 0.054 nan 8.370 nan 0.000 0.447 199 W N 0.981 122.285 121.300 0.007 0.000 2.314 199 W HA 0.128 4.788 4.660 0.000 0.000 0.339 199 W C 0.550 177.055 176.519 -0.024 0.000 1.293 199 W CA -0.175 57.209 57.345 0.065 0.000 1.288 199 W CB 0.174 29.706 29.460 0.119 0.000 1.186 199 W HN 0.273 nan 8.180 nan 0.000 0.566 200 D N 2.640 123.182 120.400 0.237 0.000 2.295 200 D HA 0.012 4.652 4.640 0.000 0.000 0.248 200 D C 0.826 177.216 176.300 0.150 0.000 1.154 200 D CA -0.150 53.936 54.000 0.144 0.000 0.857 200 D CB 0.865 41.752 40.800 0.145 0.000 1.117 200 D HN 0.253 nan 8.370 nan 0.000 0.468 201 D N 2.850 123.318 120.400 0.113 0.000 2.117 201 D HA -0.163 4.477 4.640 0.000 0.000 0.197 201 D C 1.568 177.893 176.300 0.043 0.000 0.987 201 D CA 0.894 54.938 54.000 0.074 0.000 0.829 201 D CB 0.152 40.984 40.800 0.054 0.000 0.961 201 D HN 0.479 nan 8.370 nan 0.000 0.460 202 K N 0.016 120.443 120.400 0.044 0.000 2.057 202 K HA -0.089 4.231 4.320 0.000 0.000 0.206 202 K C 1.966 178.547 176.600 -0.032 0.000 1.050 202 K CA 0.712 56.969 56.287 -0.050 0.000 0.935 202 K CB 0.059 32.419 32.500 -0.232 0.000 0.715 202 K HN -0.036 nan 8.250 nan 0.000 0.439 203 M N 0.978 120.617 119.600 0.064 0.000 2.159 203 M HA -0.128 4.352 4.480 0.000 0.000 0.263 203 M C 2.093 178.405 176.300 0.020 0.000 1.063 203 M CA 1.356 56.697 55.300 0.068 0.000 1.110 203 M CB -0.779 31.901 32.600 0.134 0.000 1.374 203 M HN 0.170 nan 8.290 nan 0.000 0.411 204 L N -0.848 120.385 121.223 0.017 0.000 2.217 204 L HA -0.155 4.185 4.340 0.000 0.000 0.211 204 L C 2.392 179.238 176.870 -0.040 0.000 1.107 204 L CA 0.861 55.684 54.840 -0.029 0.000 0.783 204 L CB -0.523 41.517 42.059 -0.031 0.000 0.919 204 L HN 0.370 nan 8.230 nan 0.000 0.442 205 E N 0.341 120.523 120.200 -0.030 0.000 2.033 205 E HA -0.177 4.173 4.350 0.000 0.000 0.189 205 E C 2.263 178.839 176.600 -0.041 0.000 0.979 205 E CA 1.233 57.609 56.400 -0.039 0.000 0.802 205 E CB 0.121 29.796 29.700 -0.042 0.000 0.763 205 E HN 0.251 nan 8.360 nan 0.000 0.449 206 V N 0.300 120.188 119.914 -0.043 0.000 2.490 206 V HA -0.144 3.976 4.120 0.000 0.000 0.250 206 V C 1.802 177.884 176.094 -0.020 0.000 1.061 206 V CA 1.553 63.832 62.300 -0.036 0.000 1.064 206 V CB -0.297 31.502 31.823 -0.040 0.000 0.670 206 V HN 0.280 nan 8.190 nan 0.000 0.461 207 L N 0.204 121.413 121.223 -0.023 0.000 2.585 207 L HA 0.307 4.647 4.340 0.000 0.000 0.226 207 L C 0.956 177.800 176.870 -0.043 0.000 1.113 207 L CA 0.765 55.591 54.840 -0.024 0.000 0.876 207 L CB -0.287 41.757 42.059 -0.025 0.000 1.072 207 L HN 0.473 nan 8.230 nan 0.000 0.468 208 D N 1.517 121.888 120.400 -0.048 0.000 2.737 208 D HA -0.197 4.443 4.640 0.000 0.000 0.238 208 D C -0.708 175.545 176.300 -0.078 0.000 1.157 208 D CA 0.413 54.379 54.000 -0.057 0.000 0.694 208 D CB -0.504 40.267 40.800 -0.049 0.000 1.021 208 D HN -0.079 nan 8.370 nan 0.000 0.420 209 I N 1.867 122.378 120.570 -0.098 0.000 2.354 209 I HA 0.337 4.507 4.170 0.000 0.000 0.286 209 I C -1.881 174.149 176.117 -0.145 0.000 1.007 209 I CA -2.506 58.709 61.300 -0.142 0.000 1.167 209 I CB 0.861 38.737 38.000 -0.207 0.000 1.320 209 I HN -0.044 nan 8.210 nan 0.000 0.458 210 P HA 0.199 nan 4.420 nan 0.000 0.267 210 P C 0.917 178.125 177.300 -0.153 0.000 1.209 210 P CA -0.210 62.819 63.100 -0.118 0.000 0.763 210 P CB 0.621 32.263 31.700 -0.098 0.000 0.816 211 R N 2.764 123.187 120.500 -0.128 0.000 2.200 211 R HA -0.194 4.146 4.340 0.000 0.000 0.234 211 R C 0.919 177.144 176.300 -0.125 0.000 1.127 211 R CA 1.488 57.499 56.100 -0.149 0.000 0.989 211 R CB -0.012 30.248 30.300 -0.067 0.000 0.869 211 R HN 0.378 nan 8.270 nan 0.000 0.459 212 E N 0.242 120.390 120.200 -0.086 0.000 2.338 212 E HA -0.171 4.179 4.350 0.000 0.000 0.197 212 E C 1.623 178.182 176.600 -0.068 0.000 1.007 212 E CA 1.270 57.637 56.400 -0.055 0.000 0.849 212 E CB -0.108 29.566 29.700 -0.044 0.000 0.774 212 E HN 0.573 nan 8.360 nan 0.000 0.506 213 M N -0.987 118.545 119.600 -0.115 0.000 2.561 213 M HA 0.165 4.645 4.480 0.000 0.000 0.238 213 M C -0.216 176.072 176.300 -0.019 0.000 1.131 213 M CA 0.545 55.780 55.300 -0.109 0.000 1.046 213 M CB 0.213 32.727 32.600 -0.142 0.000 1.532 213 M HN -0.146 nan 8.290 nan 0.000 0.497 214 L N 2.974 124.140 121.223 -0.095 0.000 2.322 214 L HA 0.590 4.930 4.340 0.000 0.000 0.279 214 L C -2.102 174.729 176.870 -0.065 0.000 1.036 214 L CA -2.286 52.432 54.840 -0.204 0.000 0.807 214 L CB 1.202 42.757 42.059 -0.839 0.000 1.226 214 L HN 0.001 nan 8.230 nan 0.000 0.433 215 P HA 0.143 nan 4.420 nan 0.000 0.277 215 P C -0.872 176.510 177.300 0.138 0.000 1.271 215 P CA -0.551 62.312 63.100 -0.395 0.000 0.795 215 P CB 0.828 32.150 31.700 -0.630 0.000 1.101 216 E N -0.668 119.571 120.200 0.066 0.000 2.343 216 E HA 0.312 4.662 4.350 0.000 0.000 0.269 216 E C -0.615 176.005 176.600 0.032 0.000 1.047 216 E CA -0.697 55.782 56.400 0.131 0.000 0.874 216 E CB 0.906 30.661 29.700 0.092 0.000 1.033 216 E HN 0.152 nan 8.360 nan 0.000 0.409 217 V N 3.825 123.713 119.914 -0.043 0.000 2.459 217 V HA 0.486 4.606 4.120 0.000 0.000 0.295 217 V C 0.148 176.001 176.094 -0.403 0.000 1.029 217 V CA -0.747 61.373 62.300 -0.301 0.000 0.874 217 V CB 1.356 32.893 31.823 -0.478 0.000 0.985 217 V HN 0.602 nan 8.190 nan 0.000 0.438 218 R N 2.358 122.502 120.500 -0.594 0.000 2.831 218 R HA 0.578 4.918 4.340 0.000 0.000 0.266 218 R C -0.505 175.384 176.300 -0.686 0.000 1.051 218 R CA -1.168 54.648 56.100 -0.475 0.000 0.943 218 R CB 1.910 32.195 30.300 -0.025 0.000 1.228 218 R HN 0.604 nan 8.270 nan 0.000 0.467 219 R N -0.057 120.307 120.500 -0.226 0.000 2.817 219 R HA 0.004 4.344 4.340 0.000 0.000 0.264 219 R C 0.910 177.245 176.300 0.059 0.000 1.009 219 R CA 0.333 56.450 56.100 0.028 0.000 1.133 219 R CB 0.267 30.626 30.300 0.099 0.000 1.013 219 R HN 0.543 nan 8.270 nan 0.000 0.453 220 S N -0.343 115.389 115.700 0.053 0.000 2.527 220 S HA -0.031 4.439 4.470 0.000 0.000 0.222 220 S C 0.473 175.118 174.600 0.075 0.000 0.985 220 S CA 0.369 58.587 58.200 0.030 0.000 0.921 220 S CB 0.366 63.513 63.200 -0.089 0.000 0.772 220 S HN 0.502 nan 8.310 nan 0.000 0.529 221 S N 1.362 117.089 115.700 0.045 0.000 2.789 221 S HA 0.523 4.993 4.470 0.000 0.000 0.286 221 S C -1.063 173.488 174.600 -0.082 0.000 1.153 221 S CA -0.576 57.626 58.200 0.003 0.000 1.084 221 S CB 0.558 63.769 63.200 0.019 0.000 1.036 221 S HN 0.440 nan 8.310 nan 0.000 0.484 222 E N 3.154 123.187 120.200 -0.278 0.000 2.650 222 E HA 0.192 4.542 4.350 0.000 0.000 0.297 222 E C -1.855 174.277 176.600 -0.781 0.000 1.131 222 E CA -0.707 55.451 56.400 -0.404 0.000 0.913 222 E CB 0.558 30.086 29.700 -0.288 0.000 1.181 222 E HN 0.362 nan 8.360 nan 0.000 0.440 223 V N 5.236 124.880 119.914 -0.450 0.000 2.470 223 V HA 0.082 4.202 4.120 0.000 0.000 0.276 223 V C 0.091 175.941 176.094 -0.406 0.000 1.040 223 V CA 0.496 62.562 62.300 -0.391 0.000 1.008 223 V CB 0.216 31.944 31.823 -0.159 0.000 0.990 223 V HN 0.677 nan 8.190 nan 0.000 0.477 224 Y N 3.286 123.589 120.300 0.005 0.000 2.503 224 Y HA 0.536 5.086 4.550 0.000 0.000 0.277 224 Y C 1.372 177.278 175.900 0.009 0.000 1.102 224 Y CA 0.571 58.674 58.100 0.005 0.000 1.261 224 Y CB 0.536 38.998 38.460 0.004 0.000 1.096 224 Y HN 0.769 nan 8.280 nan 0.000 0.546 225 G N -0.729 108.151 108.800 0.133 0.000 2.317 225 G HA2 0.377 4.337 3.960 0.000 0.000 0.293 225 G HA3 0.377 4.337 3.960 0.000 0.000 0.293 225 G C -2.074 172.859 174.900 0.054 0.000 1.287 225 G CA -1.005 44.145 45.100 0.084 0.000 0.850 225 G HN -0.201 nan 8.290 nan 0.000 0.515 226 Q N -0.346 119.471 119.800 0.028 0.000 2.375 226 Q HA 0.664 5.005 4.340 0.000 0.000 0.271 226 Q C -1.012 174.990 176.000 0.004 0.000 1.074 226 Q CA -0.681 55.130 55.803 0.014 0.000 0.808 226 Q CB 2.314 31.053 28.738 0.002 0.000 1.327 226 Q HN 0.583 nan 8.270 nan 0.000 0.441 227 T N 1.512 116.071 114.554 0.008 0.000 2.888 227 T HA 0.432 4.782 4.350 0.000 0.000 0.284 227 T C -0.859 173.841 174.700 -0.001 0.000 1.017 227 T CA -0.529 61.573 62.100 0.004 0.000 1.022 227 T CB 0.738 69.620 68.868 0.023 0.000 1.013 227 T HN 0.484 nan 8.240 nan 0.000 0.465 228 N N 3.339 122.037 118.700 -0.004 0.000 2.442 228 N HA 0.294 5.034 4.740 0.000 0.000 0.274 228 N C 0.487 175.996 175.510 -0.001 0.000 1.002 228 N CA -0.879 52.167 53.050 -0.006 0.000 0.910 228 N CB 0.840 39.320 38.487 -0.013 0.000 1.244 228 N HN 0.725 nan 8.380 nan 0.000 0.492 229 I N -0.769 119.797 120.570 -0.007 0.000 3.956 229 I HA 0.397 4.567 4.170 0.000 0.000 0.333 229 I C -0.156 175.948 176.117 -0.020 0.000 1.302 229 I CA -0.008 61.283 61.300 -0.015 0.000 1.122 229 I CB 0.424 38.407 38.000 -0.029 0.000 1.013 229 I HN 0.124 nan 8.210 nan 0.000 0.405 230 D N 1.817 122.208 120.400 -0.016 0.000 2.324 230 D HA 0.298 4.938 4.640 0.000 0.000 0.212 230 D C 1.310 177.602 176.300 -0.013 0.000 0.984 230 D CA 1.465 55.455 54.000 -0.016 0.000 0.885 230 D CB 0.946 41.738 40.800 -0.013 0.000 0.996 230 D HN 0.542 nan 8.370 nan 0.000 0.505 231 G N 0.924 109.717 108.800 -0.012 0.000 2.447 231 G HA2 -0.182 3.778 3.960 0.000 0.000 0.220 231 G HA3 -0.182 3.778 3.960 0.000 0.000 0.220 231 G C -1.082 173.811 174.900 -0.012 0.000 1.261 231 G CA -0.881 44.213 45.100 -0.011 0.000 1.000 231 G HN 0.106 nan 8.290 nan 0.000 0.515 232 K N 0.834 121.227 120.400 -0.012 0.000 2.447 232 K HA 0.416 4.736 4.320 0.000 0.000 0.281 232 K C 1.309 177.903 176.600 -0.010 0.000 1.031 232 K CA 1.283 57.563 56.287 -0.012 0.000 1.019 232 K CB 0.482 32.975 32.500 -0.011 0.000 0.918 232 K HN 2.303 nan 8.250 nan 0.000 0.476 233 G N 1.824 110.618 108.800 -0.010 0.000 2.175 233 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 233 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 233 G C 0.531 175.426 174.900 -0.008 0.000 0.982 233 G CA -0.278 44.817 45.100 -0.009 0.000 0.641 233 G HN 0.887 nan 8.290 nan 0.000 0.527 234 G N -0.626 108.169 108.800 -0.009 0.000 2.621 234 G HA2 0.532 4.492 3.960 0.000 0.000 0.271 234 G HA3 0.532 4.492 3.960 0.000 0.000 0.271 234 G C 0.303 175.198 174.900 -0.008 0.000 1.236 234 G CA 0.540 45.635 45.100 -0.009 0.000 0.958 234 G HN 0.585 nan 8.290 nan 0.000 0.512 235 T N 1.285 115.835 114.554 -0.007 0.000 2.901 235 T HA 0.252 4.602 4.350 0.000 0.000 0.301 235 T C 0.383 175.079 174.700 -0.007 0.000 1.012 235 T CA 0.120 62.216 62.100 -0.006 0.000 1.135 235 T CB 0.328 69.194 68.868 -0.004 0.000 0.936 235 T HN 0.364 nan 8.240 nan 0.000 0.539 236 R N 3.465 123.960 120.500 -0.007 0.000 2.207 236 R HA 0.481 4.821 4.340 0.000 0.000 0.334 236 R C -0.494 175.802 176.300 -0.005 0.000 1.013 236 R CA -0.436 55.659 56.100 -0.007 0.000 0.858 236 R CB 0.773 31.068 30.300 -0.008 0.000 1.094 236 R HN 0.567 nan 8.270 nan 0.000 0.457 237 I N 4.419 124.987 120.570 -0.003 0.000 2.377 237 I HA 0.297 4.467 4.170 0.000 0.000 0.293 237 I C -2.170 173.948 176.117 0.002 0.000 0.987 237 I CA -2.897 58.400 61.300 -0.004 0.000 1.185 237 I CB 1.998 39.995 38.000 -0.004 0.000 1.341 237 I HN 0.193 nan 8.210 nan 0.000 0.455 238 P HA 0.215 nan 4.420 nan 0.000 0.271 238 P C -0.610 176.703 177.300 0.021 0.000 1.220 238 P CA 0.097 63.197 63.100 0.001 0.000 0.768 238 P CB 0.432 32.122 31.700 -0.017 0.000 0.848 239 I N 2.576 123.179 120.570 0.056 0.000 2.304 239 I HA 0.160 4.330 4.170 0.000 0.000 0.291 239 I C 0.947 177.151 176.117 0.145 0.000 1.018 239 I CA 0.286 61.661 61.300 0.126 0.000 1.260 239 I CB 0.781 38.888 38.000 0.177 0.000 1.390 239 I HN 0.370 nan 8.210 nan 0.000 0.475 240 S N 2.927 118.689 115.700 0.104 0.000 2.911 240 S HA 0.398 4.868 4.470 0.000 0.000 0.261 240 S C 0.095 174.702 174.600 0.010 0.000 1.021 240 S CA -0.315 57.831 58.200 -0.090 0.000 1.222 240 S CB 0.656 63.805 63.200 -0.085 0.000 1.171 240 S HN 0.702 nan 8.310 nan 0.000 0.669 241 G N 0.829 109.780 108.800 0.253 0.000 2.706 241 G HA2 0.725 4.685 3.960 0.000 0.000 0.297 241 G HA3 0.725 4.685 3.960 0.000 0.000 0.297 241 G C -1.663 173.387 174.900 0.252 0.000 1.403 241 G CA -0.735 44.522 45.100 0.261 0.000 0.954 241 G HN 0.338 nan 8.290 nan 0.000 0.500 242 I N 0.754 121.414 120.570 0.151 0.000 2.627 242 I HA 0.613 4.783 4.170 0.000 0.000 0.288 242 I C -0.216 175.878 176.117 -0.038 0.000 1.202 242 I CA -0.660 60.641 61.300 0.000 0.000 1.050 242 I CB 2.149 40.049 38.000 -0.167 0.000 1.264 242 I HN 0.798 nan 8.210 nan 0.000 0.429 243 A N 4.015 126.810 122.820 -0.043 0.000 2.572 243 A HA 0.860 5.180 4.320 0.000 0.000 0.295 243 A C -0.199 177.357 177.584 -0.047 0.000 1.072 243 A CA -0.537 51.463 52.037 -0.062 0.000 0.691 243 A CB 1.472 20.424 19.000 -0.081 0.000 1.291 243 A HN 0.780 nan 8.150 nan 0.000 0.404 244 G N 0.451 109.220 108.800 -0.052 0.000 2.484 244 G HA2 0.323 4.283 3.960 0.000 0.000 0.235 244 G HA3 0.323 4.283 3.960 0.000 0.000 0.235 244 G C 0.523 175.391 174.900 -0.054 0.000 1.282 244 G CA 0.590 45.661 45.100 -0.049 0.000 0.857 244 G HN 0.901 nan 8.290 nan 0.000 0.571 245 D N 0.896 121.253 120.400 -0.071 0.000 2.104 245 D HA -0.201 4.439 4.640 0.000 0.000 0.194 245 D C 1.883 178.132 176.300 -0.084 0.000 0.994 245 D CA 1.407 55.363 54.000 -0.073 0.000 0.830 245 D CB -0.217 40.533 40.800 -0.083 0.000 0.959 245 D HN 0.382 nan 8.370 nan 0.000 0.452 246 Q N 0.005 119.721 119.800 -0.140 0.000 2.119 246 Q HA -0.094 4.246 4.340 0.000 0.000 0.201 246 Q C 2.312 178.303 176.000 -0.015 0.000 0.972 246 Q CA 1.175 56.916 55.803 -0.102 0.000 0.847 246 Q CB -0.389 28.251 28.738 -0.163 0.000 0.903 246 Q HN 0.486 nan 8.270 nan 0.000 0.433 247 Q N 0.483 120.275 119.800 -0.014 0.000 2.124 247 Q HA -0.044 4.296 4.340 0.000 0.000 0.202 247 Q C 2.009 178.039 176.000 0.051 0.000 0.977 247 Q CA 1.664 57.477 55.803 0.016 0.000 0.850 247 Q CB -0.350 28.377 28.738 -0.018 0.000 0.901 247 Q HN 0.426 nan 8.270 nan 0.000 0.429 248 A N 0.467 123.303 122.820 0.027 0.000 1.930 248 A HA -0.063 4.257 4.320 0.000 0.000 0.217 248 A C 2.226 179.868 177.584 0.096 0.000 1.175 248 A CA 1.524 53.599 52.037 0.064 0.000 0.627 248 A CB -0.849 18.164 19.000 0.021 0.000 0.815 248 A HN 0.381 nan 8.150 nan 0.000 0.443 249 A N -0.582 122.271 122.820 0.054 0.000 1.930 249 A HA 0.004 4.324 4.320 0.000 0.000 0.217 249 A C 2.075 179.706 177.584 0.077 0.000 1.175 249 A CA 1.611 53.677 52.037 0.049 0.000 0.627 249 A CB -0.574 18.446 19.000 0.033 0.000 0.815 249 A HN 0.544 nan 8.150 nan 0.000 0.443 250 L N -1.738 119.543 121.223 0.097 0.000 2.042 250 L HA -0.121 4.219 4.340 0.000 0.000 0.210 250 L C 2.169 179.134 176.870 0.159 0.000 1.076 250 L CA 2.014 56.923 54.840 0.115 0.000 0.749 250 L CB -0.773 41.356 42.059 0.117 0.000 0.893 250 L HN 0.422 nan 8.230 nan 0.000 0.432 251 F N 0.016 119.984 119.950 0.031 0.000 2.128 251 F HA 0.028 4.555 4.527 0.000 0.000 0.295 251 F C 2.325 178.183 175.800 0.097 0.000 1.100 251 F CA 1.398 59.435 58.000 0.061 0.000 1.260 251 F CB -1.005 38.032 39.000 0.061 0.000 1.009 251 F HN 0.133 nan 8.300 nan 0.000 0.476 252 G N -0.563 108.304 108.800 0.113 0.000 2.469 252 G HA2 -0.263 3.697 3.960 0.000 0.000 0.220 252 G HA3 -0.263 3.697 3.960 0.000 0.000 0.220 252 G C 1.417 176.324 174.900 0.011 0.000 1.136 252 G CA 0.681 45.761 45.100 -0.035 0.000 0.759 252 G HN 0.360 nan 8.290 nan 0.000 0.562 253 Q N -0.323 119.491 119.800 0.023 0.000 2.444 253 Q HA 0.222 4.562 4.340 0.000 0.000 0.206 253 Q C 1.040 177.034 176.000 -0.010 0.000 0.948 253 Q CA -0.094 55.721 55.803 0.020 0.000 0.946 253 Q CB 0.056 28.816 28.738 0.037 0.000 1.027 253 Q HN 0.609 nan 8.270 nan 0.000 0.513 254 L N -0.363 120.826 121.223 -0.057 0.000 3.717 254 L HA -0.243 4.097 4.340 0.000 0.000 0.414 254 L C -0.452 176.367 176.870 -0.086 0.000 1.228 254 L CA -0.229 54.523 54.840 -0.145 0.000 0.918 254 L CB -2.208 39.767 42.059 -0.139 0.000 1.865 254 L HN 0.249 nan 8.230 nan 0.000 0.922 255 C N 0.748 120.034 119.300 -0.025 0.000 2.400 255 C HA 0.338 4.798 4.460 0.000 0.000 0.457 255 C C 1.825 176.845 174.990 0.050 0.000 1.020 255 C CA 0.091 59.121 59.018 0.021 0.000 1.258 255 C CB -0.785 26.983 27.740 0.047 0.000 1.532 255 C HN 0.492 nan 8.230 nan 0.000 0.537 256 V N -1.078 118.849 119.914 0.022 0.000 3.380 256 V HA 0.352 4.472 4.120 0.000 0.000 0.307 256 V C 0.321 176.449 176.094 0.056 0.000 1.434 256 V CA 0.115 62.453 62.300 0.063 0.000 1.075 256 V CB -0.609 31.223 31.823 0.015 0.000 0.954 256 V HN 0.586 nan 8.190 nan 0.000 0.444 257 K N 1.258 121.681 120.400 0.039 0.000 2.375 257 K HA 0.460 4.780 4.320 0.000 0.000 0.249 257 K C -0.383 176.245 176.600 0.047 0.000 0.942 257 K CA -0.627 55.682 56.287 0.037 0.000 0.806 257 K CB 2.625 35.136 32.500 0.018 0.000 1.227 257 K HN 0.354 nan 8.250 nan 0.000 0.430 258 E N 0.498 120.728 120.200 0.050 0.000 2.608 258 E HA -0.115 4.235 4.350 0.000 0.000 0.259 258 E C 0.607 177.240 176.600 0.056 0.000 0.951 258 E CA 1.545 57.977 56.400 0.053 0.000 0.945 258 E CB 0.130 29.859 29.700 0.049 0.000 0.916 258 E HN 0.777 nan 8.360 nan 0.000 0.477 259 G N 3.809 112.642 108.800 0.056 0.000 2.268 259 G HA2 -0.299 3.661 3.960 0.000 0.000 0.240 259 G HA3 -0.299 3.661 3.960 0.000 0.000 0.240 259 G C 0.325 175.264 174.900 0.065 0.000 1.010 259 G CA 0.285 45.422 45.100 0.062 0.000 0.618 259 G HN 0.535 nan 8.290 nan 0.000 0.516 260 M N 1.457 121.093 119.600 0.059 0.000 2.188 260 M HA 0.561 5.041 4.480 0.000 0.000 0.354 260 M C 0.360 176.690 176.300 0.049 0.000 1.342 260 M CA 0.654 55.985 55.300 0.052 0.000 1.117 260 M CB 1.290 33.914 32.600 0.040 0.000 1.670 260 M HN 0.652 nan 8.290 nan 0.000 0.466 261 A N 3.540 126.387 122.820 0.044 0.000 2.475 261 A HA 0.876 5.196 4.320 0.000 0.000 0.301 261 A C -1.153 176.455 177.584 0.040 0.000 1.059 261 A CA -0.882 51.178 52.037 0.039 0.000 0.710 261 A CB 1.650 20.665 19.000 0.025 0.000 1.288 261 A HN 0.774 nan 8.150 nan 0.000 0.408 262 K N 0.633 121.056 120.400 0.040 0.000 2.477 262 K HA 0.709 5.030 4.320 0.000 0.000 0.255 262 K C -1.238 175.376 176.600 0.023 0.000 0.952 262 K CA -0.599 55.715 56.287 0.044 0.000 0.826 262 K CB 1.520 34.054 32.500 0.056 0.000 1.331 262 K HN 0.414 nan 8.250 nan 0.000 0.437 263 N N 0.298 119.009 118.700 0.019 0.000 2.354 263 N HA 0.426 5.166 4.740 0.000 0.000 0.287 263 N C -1.548 173.928 175.510 -0.057 0.000 1.016 263 N CA -0.419 52.581 53.050 -0.083 0.000 0.871 263 N CB 2.095 40.454 38.487 -0.212 0.000 1.299 263 N HN 0.673 nan 8.380 nan 0.000 0.482 264 T N 3.688 118.199 114.554 -0.072 0.000 2.756 264 T HA 0.309 4.659 4.350 0.000 0.000 0.290 264 T C -0.763 173.908 174.700 -0.047 0.000 0.985 264 T CA -0.121 62.006 62.100 0.044 0.000 0.955 264 T CB -0.185 68.757 68.868 0.123 0.000 0.930 264 T HN 0.247 nan 8.240 nan 0.000 0.451 265 Y N 2.185 122.540 120.300 0.091 0.000 2.350 265 Y HA 0.603 5.153 4.550 0.000 0.000 0.340 265 Y C 1.004 176.973 175.900 0.115 0.000 1.006 265 Y CA -0.159 57.990 58.100 0.082 0.000 1.166 265 Y CB 1.177 39.667 38.460 0.050 0.000 1.168 265 Y HN 0.851 nan 8.280 nan 0.000 0.502 266 G N 0.288 109.231 108.800 0.239 0.000 3.100 266 G HA2 0.158 4.118 3.960 0.000 0.000 0.174 266 G HA3 0.158 4.118 3.960 0.000 0.000 0.174 266 G C 0.781 175.808 174.900 0.212 0.000 1.136 266 G CA -0.012 45.225 45.100 0.229 0.000 0.881 266 G HN 0.435 nan 8.290 nan 0.000 0.616 267 T N -1.652 113.038 114.554 0.226 0.000 2.867 267 T HA 0.321 4.671 4.350 0.000 0.000 0.268 267 T C 1.201 176.018 174.700 0.194 0.000 1.057 267 T CA 1.497 63.725 62.100 0.213 0.000 1.136 267 T CB -0.274 68.730 68.868 0.226 0.000 0.874 267 T HN 1.006 nan 8.240 nan 0.000 0.466 268 G N -0.917 108.005 108.800 0.202 0.000 2.685 268 G HA2 0.544 4.504 3.960 0.000 0.000 0.298 268 G HA3 0.544 4.504 3.960 0.000 0.000 0.298 268 G C -1.311 173.553 174.900 -0.059 0.000 1.277 268 G CA -0.829 44.306 45.100 0.058 0.000 0.986 268 G HN 0.444 nan 8.290 nan 0.000 0.487 269 C N -0.513 118.603 119.300 -0.306 0.000 2.417 269 C HA 0.694 5.154 4.460 0.000 0.000 0.324 269 C C -1.095 173.536 174.990 -0.598 0.000 1.240 269 C CA -0.536 58.261 59.018 -0.369 0.000 1.632 269 C CB 0.127 27.606 27.740 -0.435 0.000 2.241 269 C HN 0.488 nan 8.230 nan 0.000 0.499 270 F N 2.831 122.680 119.950 -0.170 0.000 2.445 270 F HA 0.555 5.082 4.527 0.000 0.000 0.348 270 F C 0.222 175.949 175.800 -0.122 0.000 1.125 270 F CA -0.374 57.553 58.000 -0.122 0.000 0.983 270 F CB 0.916 39.876 39.000 -0.067 0.000 1.198 270 F HN 0.327 nan 8.300 nan 0.000 0.436 271 M N 4.744 124.345 119.600 0.002 0.000 2.268 271 M HA 0.617 5.097 4.480 0.000 0.000 0.344 271 M C -1.408 174.915 176.300 0.038 0.000 1.106 271 M CA -0.547 54.742 55.300 -0.018 0.000 1.010 271 M CB 1.435 33.990 32.600 -0.075 0.000 1.649 271 M HN 0.382 nan 8.290 nan 0.000 0.443 272 L N 3.667 124.917 121.223 0.044 0.000 2.422 272 L HA 0.672 5.012 4.340 0.000 0.000 0.264 272 L C -0.905 175.993 176.870 0.047 0.000 0.984 272 L CA -0.266 54.608 54.840 0.057 0.000 0.819 272 L CB 2.220 44.321 42.059 0.071 0.000 1.330 272 L HN 0.713 nan 8.230 nan 0.000 0.410 273 M N 2.887 122.516 119.600 0.049 0.000 2.259 273 M HA 0.423 4.903 4.480 0.000 0.000 0.304 273 M C -0.821 175.516 176.300 0.060 0.000 1.019 273 M CA -0.545 54.784 55.300 0.048 0.000 0.922 273 M CB 1.555 34.176 32.600 0.035 0.000 1.600 273 M HN 0.713 nan 8.290 nan 0.000 0.433 274 N N 2.372 121.111 118.700 0.065 0.000 2.458 274 N HA 0.043 4.783 4.740 0.000 0.000 0.258 274 N C -0.038 175.516 175.510 0.073 0.000 1.219 274 N CA 0.826 53.921 53.050 0.075 0.000 0.902 274 N CB 0.984 39.518 38.487 0.077 0.000 1.076 274 N HN 0.797 nan 8.380 nan 0.000 0.455 275 T N 0.476 115.084 114.554 0.090 0.000 3.252 275 T HA 0.387 4.737 4.350 0.000 0.000 0.286 275 T C 0.973 175.731 174.700 0.096 0.000 1.013 275 T CA 0.205 62.355 62.100 0.084 0.000 0.914 275 T CB -0.339 68.575 68.868 0.078 0.000 1.131 275 T HN 0.728 nan 8.240 nan 0.000 0.529 276 G N 2.684 111.542 108.800 0.098 0.000 2.566 276 G HA2 -0.298 3.662 3.960 0.000 0.000 0.280 276 G HA3 -0.298 3.662 3.960 0.000 0.000 0.280 276 G C 0.410 175.399 174.900 0.148 0.000 1.225 276 G CA 0.291 45.449 45.100 0.098 0.000 0.966 276 G HN 0.489 nan 8.290 nan 0.000 0.560 277 E N 0.819 121.101 120.200 0.136 0.000 2.489 277 E HA 0.105 4.455 4.350 0.000 0.000 0.193 277 E C 0.298 177.041 176.600 0.237 0.000 1.057 277 E CA 0.301 56.817 56.400 0.193 0.000 0.866 277 E CB 0.184 29.949 29.700 0.108 0.000 0.916 277 E HN 0.162 nan 8.360 nan 0.000 0.500 278 K N 0.909 121.384 120.400 0.126 0.000 2.270 278 K HA 0.488 4.808 4.320 0.000 0.000 0.255 278 K C -0.559 175.923 176.600 -0.197 0.000 0.936 278 K CA -0.647 55.603 56.287 -0.062 0.000 0.809 278 K CB 1.984 34.460 32.500 -0.040 0.000 1.131 278 K HN -0.068 nan 8.250 nan 0.000 0.427 279 A N 2.287 124.786 122.820 -0.536 0.000 2.363 279 A HA 0.409 4.729 4.320 0.000 0.000 0.270 279 A C -0.223 177.257 177.584 -0.173 0.000 1.121 279 A CA -0.503 51.230 52.037 -0.507 0.000 0.800 279 A CB 0.368 18.925 19.000 -0.737 0.000 1.052 279 A HN 0.368 nan 8.150 nan 0.000 0.493 280 V N 3.778 123.643 119.914 -0.083 0.000 2.347 280 V HA 0.232 4.352 4.120 0.000 0.000 0.280 280 V C 0.457 176.536 176.094 -0.026 0.000 1.021 280 V CA -0.619 61.657 62.300 -0.039 0.000 0.847 280 V CB 1.199 33.015 31.823 -0.011 0.000 0.990 280 V HN 0.954 nan 8.190 nan 0.000 0.444 281 K N 3.057 123.441 120.400 -0.027 0.000 2.368 281 K HA 0.268 4.588 4.320 0.000 0.000 0.282 281 K C 0.294 176.888 176.600 -0.009 0.000 1.035 281 K CA 0.056 56.331 56.287 -0.019 0.000 0.973 281 K CB 0.720 33.202 32.500 -0.029 0.000 0.957 281 K HN 0.692 nan 8.250 nan 0.000 0.474 282 S N 2.878 118.578 115.700 -0.001 0.000 2.513 282 S HA 0.052 4.522 4.470 0.000 0.000 0.276 282 S C 0.458 175.067 174.600 0.014 0.000 1.254 282 S CA -0.364 57.845 58.200 0.015 0.000 1.053 282 S CB 1.043 64.264 63.200 0.036 0.000 0.958 282 S HN 0.805 nan 8.310 nan 0.000 0.491 283 E N 2.854 123.066 120.200 0.019 0.000 2.498 283 E HA 0.229 4.579 4.350 0.000 0.000 0.203 283 E C 0.154 176.775 176.600 0.035 0.000 1.013 283 E CA -0.011 56.402 56.400 0.021 0.000 0.927 283 E CB 0.224 29.932 29.700 0.014 0.000 1.012 283 E HN 0.622 nan 8.360 nan 0.000 0.482 284 N N -0.544 118.181 118.700 0.042 0.000 2.240 284 N HA 0.105 4.845 4.740 0.000 0.000 0.240 284 N C 0.263 175.812 175.510 0.064 0.000 1.277 284 N CA 0.632 53.708 53.050 0.043 0.000 0.873 284 N CB 1.879 40.381 38.487 0.025 0.000 1.222 284 N HN 0.186 nan 8.380 nan 0.000 0.507 285 G N 1.219 110.089 108.800 0.117 0.000 2.131 285 G HA2 -0.211 3.749 3.960 0.000 0.000 0.223 285 G HA3 -0.211 3.749 3.960 0.000 0.000 0.223 285 G C -0.045 175.077 174.900 0.370 0.000 0.990 285 G CA -0.104 45.147 45.100 0.251 0.000 0.671 285 G HN 0.177 nan 8.290 nan 0.000 0.521 286 L N -0.323 121.031 121.223 0.218 0.000 2.416 286 L HA 0.734 5.074 4.340 0.000 0.000 0.263 286 L C 1.007 177.994 176.870 0.195 0.000 1.065 286 L CA -1.217 53.759 54.840 0.227 0.000 0.798 286 L CB 0.913 43.045 42.059 0.120 0.000 1.267 286 L HN -0.002 nan 8.230 nan 0.000 0.467 287 L N 0.051 121.394 121.223 0.201 0.000 2.322 287 L HA 0.441 4.781 4.340 0.000 0.000 0.279 287 L C -0.380 176.530 176.870 0.067 0.000 1.036 287 L CA -0.391 54.519 54.840 0.116 0.000 0.807 287 L CB 1.593 43.758 42.059 0.177 0.000 1.226 287 L HN 0.534 nan 8.230 nan 0.000 0.433 288 T N 0.846 115.408 114.554 0.014 0.000 2.770 288 T HA 0.476 4.826 4.350 0.000 0.000 0.283 288 T C -0.138 174.574 174.700 0.020 0.000 0.988 288 T CA -0.320 61.793 62.100 0.021 0.000 0.957 288 T CB 1.667 70.531 68.868 -0.007 0.000 0.930 288 T HN 0.642 nan 8.240 nan 0.000 0.443 289 T N 2.342 116.937 114.554 0.069 0.000 2.812 289 T HA 0.688 5.038 4.350 0.000 0.000 0.294 289 T C -0.939 173.802 174.700 0.068 0.000 1.159 289 T CA -0.667 61.464 62.100 0.052 0.000 1.008 289 T CB 0.883 69.767 68.868 0.027 0.000 1.289 289 T HN 0.448 nan 8.240 nan 0.000 0.514 290 I N 2.096 122.655 120.570 -0.018 0.000 2.440 290 I HA 0.674 4.844 4.170 0.000 0.000 0.294 290 I C 0.428 176.478 176.117 -0.113 0.000 0.995 290 I CA -0.446 60.755 61.300 -0.165 0.000 1.306 290 I CB 1.445 39.328 38.000 -0.196 0.000 1.407 290 I HN 0.774 nan 8.210 nan 0.000 0.501 291 A N 4.784 127.512 122.820 -0.154 0.000 2.507 291 A HA 0.787 5.107 4.320 0.000 0.000 0.284 291 A C -1.577 175.948 177.584 -0.097 0.000 1.281 291 A CA -0.455 51.537 52.037 -0.075 0.000 0.744 291 A CB 1.364 20.364 19.000 -0.001 0.000 1.332 291 A HN 0.694 nan 8.150 nan 0.000 0.454 292 C N 0.239 119.512 119.300 -0.044 0.000 2.369 292 C HA 0.749 5.209 4.460 0.000 0.000 0.322 292 C C 1.054 176.119 174.990 0.124 0.000 1.258 292 C CA -0.399 58.573 59.018 -0.076 0.000 1.487 292 C CB 0.390 27.863 27.740 -0.445 0.000 2.165 292 C HN 1.126 nan 8.230 nan 0.000 0.483 293 G N 2.760 111.619 108.800 0.100 0.000 2.588 293 G HA2 0.435 4.395 3.960 0.000 0.000 0.281 293 G HA3 0.435 4.395 3.960 0.000 0.000 0.281 293 G C -1.569 173.503 174.900 0.288 0.000 1.236 293 G CA -0.722 44.478 45.100 0.167 0.000 0.969 293 G HN 0.460 nan 8.290 nan 0.000 0.504 294 P HA -0.088 nan 4.420 nan 0.000 0.218 294 P C 1.544 178.961 177.300 0.196 0.000 1.146 294 P CA 2.084 65.278 63.100 0.156 0.000 0.813 294 P CB 0.128 31.863 31.700 0.057 0.000 0.778 295 T N -6.699 107.960 114.554 0.174 0.000 3.132 295 T HA 0.505 4.855 4.350 0.000 0.000 0.274 295 T C 1.179 175.962 174.700 0.138 0.000 1.011 295 T CA 0.169 62.360 62.100 0.151 0.000 0.899 295 T CB -0.335 68.588 68.868 0.091 0.000 1.089 295 T HN 0.210 nan 8.240 nan 0.000 0.543 296 G N 2.251 111.133 108.800 0.137 0.000 2.131 296 G HA2 -0.209 3.751 3.960 0.000 0.000 0.223 296 G HA3 -0.209 3.751 3.960 0.000 0.000 0.223 296 G C -0.151 174.743 174.900 -0.010 0.000 0.990 296 G CA 0.031 45.119 45.100 -0.020 0.000 0.671 296 G HN 0.938 nan 8.290 nan 0.000 0.521 297 E N 0.490 120.706 120.200 0.026 0.000 2.342 297 E HA 0.492 4.842 4.350 0.000 0.000 0.257 297 E C 0.396 176.977 176.600 -0.031 0.000 1.150 297 E CA -0.696 55.714 56.400 0.016 0.000 0.926 297 E CB 1.320 31.033 29.700 0.022 0.000 1.074 297 E HN 0.351 nan 8.360 nan 0.000 0.449 298 V N 2.557 122.423 119.914 -0.081 0.000 2.509 298 V HA -0.012 4.108 4.120 0.000 0.000 0.297 298 V C 0.482 176.449 176.094 -0.213 0.000 1.014 298 V CA 0.560 62.727 62.300 -0.221 0.000 1.127 298 V CB -1.105 30.477 31.823 -0.402 0.000 0.925 298 V HN 0.586 nan 8.190 nan 0.000 0.480 299 N N 2.888 121.441 118.700 -0.244 0.000 2.701 299 N HA 0.649 5.389 4.740 0.000 0.000 0.290 299 N C -1.550 173.724 175.510 -0.394 0.000 1.338 299 N CA -0.788 52.160 53.050 -0.170 0.000 0.799 299 N CB 2.038 40.522 38.487 -0.005 0.000 1.491 299 N HN 0.482 nan 8.380 nan 0.000 0.540 300 Y N -0.090 120.205 120.300 -0.008 0.000 2.630 300 Y HA 0.741 5.291 4.550 0.000 0.000 0.337 300 Y C -0.195 175.708 175.900 0.005 0.000 1.051 300 Y CA -0.691 57.399 58.100 -0.016 0.000 1.121 300 Y CB 1.938 40.380 38.460 -0.030 0.000 1.299 300 Y HN 0.503 nan 8.280 nan 0.000 0.498 301 A N 0.983 123.908 122.820 0.175 0.000 2.587 301 A HA 0.791 5.111 4.320 0.000 0.000 0.293 301 A C -2.024 175.617 177.584 0.094 0.000 1.087 301 A CA -0.759 51.343 52.037 0.108 0.000 0.692 301 A CB 1.238 20.284 19.000 0.078 0.000 1.291 301 A HN 0.678 nan 8.150 nan 0.000 0.407 302 L N 0.906 122.173 121.223 0.074 0.000 2.322 302 L HA 0.688 5.028 4.340 0.000 0.000 0.279 302 L C 0.171 177.085 176.870 0.074 0.000 1.036 302 L CA -0.259 54.622 54.840 0.067 0.000 0.807 302 L CB 1.705 43.794 42.059 0.050 0.000 1.226 302 L HN 0.903 nan 8.230 nan 0.000 0.433 303 E N 1.263 121.519 120.200 0.094 0.000 2.340 303 E HA 0.718 5.068 4.350 0.000 0.000 0.273 303 E C -1.274 175.403 176.600 0.129 0.000 0.891 303 E CA -0.720 55.747 56.400 0.113 0.000 0.757 303 E CB 2.513 32.303 29.700 0.150 0.000 1.231 303 E HN 0.668 nan 8.360 nan 0.000 0.439 304 G N 1.068 109.909 108.800 0.068 0.000 2.719 304 G HA2 0.657 4.617 3.960 0.000 0.000 0.298 304 G HA3 0.657 4.617 3.960 0.000 0.000 0.298 304 G C -1.628 173.180 174.900 -0.153 0.000 1.411 304 G CA -0.319 44.780 45.100 -0.002 0.000 0.991 304 G HN 0.524 nan 8.290 nan 0.000 0.509 305 A N 1.096 123.706 122.820 -0.350 0.000 2.331 305 A HA 0.744 5.064 4.320 0.000 0.000 0.320 305 A C -0.485 176.501 177.584 -0.997 0.000 1.138 305 A CA -0.571 51.006 52.037 -0.767 0.000 0.790 305 A CB 1.699 20.166 19.000 -0.889 0.000 1.206 305 A HN 1.092 nan 8.150 nan 0.000 0.470 306 V N 3.735 123.173 119.914 -0.793 0.000 2.364 306 V HA 0.203 4.323 4.120 0.000 0.000 0.272 306 V C 0.526 176.333 176.094 -0.477 0.000 1.036 306 V CA 0.223 62.187 62.300 -0.561 0.000 0.880 306 V CB 0.296 31.932 31.823 -0.311 0.000 0.991 306 V HN 0.973 nan 8.190 nan 0.000 0.460 307 F N 2.497 122.316 119.950 -0.217 0.000 2.270 307 F HA 0.166 4.693 4.527 0.000 0.000 0.295 307 F C 1.315 177.075 175.800 -0.068 0.000 1.087 307 F CA 0.515 58.428 58.000 -0.144 0.000 1.365 307 F CB 0.331 39.259 39.000 -0.121 0.000 1.056 307 F HN 0.324 nan 8.300 nan 0.000 0.506 308 M N 0.387 120.031 119.600 0.074 0.000 2.055 308 M HA 0.387 4.867 4.480 0.000 0.000 0.346 308 M C 0.151 176.453 176.300 0.003 0.000 1.074 308 M CA -0.137 55.178 55.300 0.025 0.000 1.009 308 M CB 0.693 33.221 32.600 -0.119 0.000 1.423 308 M HN 0.101 nan 8.290 nan 0.000 0.410 309 A N 2.966 125.822 122.820 0.060 0.000 2.039 309 A HA 0.587 4.907 4.320 0.000 0.000 0.205 309 A C 1.682 179.350 177.584 0.140 0.000 2.297 309 A CA 0.688 52.775 52.037 0.083 0.000 1.472 309 A CB -1.113 17.931 19.000 0.073 0.000 1.030 309 A HN 0.729 nan 8.150 nan 0.000 0.511 310 G N 0.215 109.115 108.800 0.167 0.000 2.503 310 G HA2 -0.057 3.903 3.960 0.000 0.000 0.221 310 G HA3 -0.057 3.903 3.960 0.000 0.000 0.221 310 G C 1.603 176.620 174.900 0.195 0.000 1.131 310 G CA 1.934 47.143 45.100 0.182 0.000 0.756 310 G HN 1.094 nan 8.290 nan 0.000 0.572 311 A N 1.068 124.006 122.820 0.197 0.000 2.076 311 A HA -0.031 4.289 4.320 0.000 0.000 0.220 311 A C 2.678 180.459 177.584 0.328 0.000 1.160 311 A CA 2.445 54.624 52.037 0.236 0.000 0.653 311 A CB -0.557 18.578 19.000 0.224 0.000 0.801 311 A HN 0.799 nan 8.150 nan 0.000 0.455 312 S N -0.717 115.161 115.700 0.298 0.000 2.461 312 S HA 0.001 4.471 4.470 0.000 0.000 0.228 312 S C 1.594 176.469 174.600 0.458 0.000 1.005 312 S CA 0.959 59.410 58.200 0.417 0.000 0.942 312 S CB -0.270 63.061 63.200 0.218 0.000 0.776 312 S HN 0.334 nan 8.310 nan 0.000 0.514 313 I N 1.974 122.729 120.570 0.307 0.000 2.703 313 I HA 0.025 4.195 4.170 0.000 0.000 0.259 313 I C 2.749 178.996 176.117 0.216 0.000 1.151 313 I CA 0.829 62.272 61.300 0.239 0.000 1.470 313 I CB -1.459 36.649 38.000 0.181 0.000 1.112 313 I HN 0.480 nan 8.210 nan 0.000 0.437 314 Q N -0.002 119.939 119.800 0.235 0.000 2.124 314 Q HA -0.264 4.076 4.340 0.000 0.000 0.202 314 Q C 2.327 178.458 176.000 0.219 0.000 0.977 314 Q CA 1.868 57.788 55.803 0.196 0.000 0.850 314 Q CB -0.245 28.605 28.738 0.188 0.000 0.901 314 Q HN 0.532 nan 8.270 nan 0.000 0.429 315 W N 0.965 122.319 121.300 0.090 0.000 2.381 315 W HA -0.140 4.520 4.660 0.000 0.000 0.301 315 W C 1.534 178.064 176.519 0.019 0.000 1.205 315 W CA 1.247 58.610 57.345 0.029 0.000 1.285 315 W CB -0.289 29.193 29.460 0.037 0.000 1.133 315 W HN 0.116 nan 8.180 nan 0.000 0.521 316 L N 0.367 121.585 121.223 -0.008 0.000 2.083 316 L HA -0.203 4.137 4.340 0.000 0.000 0.209 316 L C 2.832 179.580 176.870 -0.203 0.000 1.083 316 L CA 1.682 56.382 54.840 -0.233 0.000 0.752 316 L CB -0.815 41.234 42.059 -0.017 0.000 0.899 316 L HN 0.031 nan 8.230 nan 0.000 0.433 317 R N -0.169 120.285 120.500 -0.076 0.000 2.055 317 R HA -0.108 4.232 4.340 0.000 0.000 0.226 317 R C 1.682 177.928 176.300 -0.090 0.000 1.135 317 R CA 1.538 57.605 56.100 -0.056 0.000 0.959 317 R CB 0.097 30.408 30.300 0.017 0.000 0.854 317 R HN 0.282 nan 8.270 nan 0.000 0.431 318 D N -0.298 120.056 120.400 -0.076 0.000 2.277 318 D HA -0.048 4.592 4.640 0.000 0.000 0.209 318 D C 1.599 177.824 176.300 -0.125 0.000 0.970 318 D CA 0.803 54.762 54.000 -0.068 0.000 0.874 318 D CB 0.300 41.092 40.800 -0.014 0.000 0.982 318 D HN 0.192 nan 8.370 nan 0.000 0.504 319 E N -0.244 119.821 120.200 -0.226 0.000 2.175 319 E HA 0.117 4.467 4.350 0.000 0.000 0.195 319 E C 1.987 178.350 176.600 -0.394 0.000 0.934 319 E CA 0.316 56.551 56.400 -0.276 0.000 0.870 319 E CB 0.047 29.593 29.700 -0.258 0.000 0.838 319 E HN 0.142 nan 8.360 nan 0.000 0.474 320 M N 0.601 119.824 119.600 -0.630 0.000 2.388 320 M HA 0.044 4.524 4.480 0.000 0.000 0.265 320 M C -0.032 176.064 176.300 -0.340 0.000 1.088 320 M CA 0.603 55.564 55.300 -0.565 0.000 1.134 320 M CB -0.272 31.828 32.600 -0.834 0.000 1.384 320 M HN -0.121 nan 8.290 nan 0.000 0.447 321 K N 0.600 120.828 120.400 -0.287 0.000 3.096 321 K HA -0.157 4.163 4.320 0.000 0.000 0.266 321 K C 0.591 177.073 176.600 -0.196 0.000 1.043 321 K CA 0.406 56.576 56.287 -0.194 0.000 0.758 321 K CB -2.733 29.677 32.500 -0.150 0.000 1.260 321 K HN 0.399 nan 8.250 nan 0.000 0.481 322 L N -0.301 120.785 121.223 -0.228 0.000 2.567 322 L HA 0.255 4.595 4.340 0.000 0.000 0.225 322 L C 1.177 177.878 176.870 -0.281 0.000 1.119 322 L CA 0.224 54.915 54.840 -0.248 0.000 0.871 322 L CB 0.093 42.006 42.059 -0.244 0.000 1.036 322 L HN 0.343 nan 8.230 nan 0.000 0.459 323 I N -6.478 113.984 120.570 -0.181 0.000 2.994 323 I HA 0.408 4.578 4.170 0.000 0.000 0.306 323 I C -0.017 176.081 176.117 -0.031 0.000 1.195 323 I CA -0.838 60.398 61.300 -0.106 0.000 1.001 323 I CB 1.630 39.636 38.000 0.010 0.000 1.244 323 I HN -0.292 nan 8.210 nan 0.000 0.437 324 N N 1.127 119.849 118.700 0.037 0.000 2.251 324 N HA 0.091 4.831 4.740 0.000 0.000 0.181 324 N C -0.559 174.987 175.510 0.059 0.000 1.019 324 N CA 0.992 54.066 53.050 0.040 0.000 0.862 324 N CB 0.117 38.641 38.487 0.061 0.000 0.992 324 N HN 0.638 nan 8.380 nan 0.000 0.429 325 D N -1.516 118.946 120.400 0.103 0.000 2.645 325 D HA 0.330 4.971 4.640 0.000 0.000 0.228 325 D C 0.342 176.735 176.300 0.156 0.000 1.148 325 D CA -0.533 53.540 54.000 0.121 0.000 0.860 325 D CB 2.025 42.905 40.800 0.134 0.000 1.548 325 D HN -0.035 nan 8.370 nan 0.000 0.460 326 A N 1.069 123.979 122.820 0.150 0.000 1.986 326 A HA -0.258 4.062 4.320 0.000 0.000 0.220 326 A C 1.762 179.446 177.584 0.167 0.000 1.171 326 A CA 1.367 53.495 52.037 0.152 0.000 0.640 326 A CB -0.871 18.219 19.000 0.149 0.000 0.811 326 A HN 0.701 nan 8.150 nan 0.000 0.451 327 Y N 0.704 121.052 120.300 0.079 0.000 2.421 327 Y HA -0.137 4.413 4.550 0.000 0.000 0.292 327 Y C 1.090 177.035 175.900 0.076 0.000 1.136 327 Y CA 1.538 59.678 58.100 0.066 0.000 1.255 327 Y CB 0.088 38.572 38.460 0.040 0.000 0.991 327 Y HN 0.333 nan 8.280 nan 0.000 0.552 328 D N -0.973 119.495 120.400 0.113 0.000 2.355 328 D HA -0.067 4.573 4.640 0.000 0.000 0.218 328 D C 2.108 178.509 176.300 0.169 0.000 1.004 328 D CA 0.558 54.632 54.000 0.124 0.000 0.880 328 D CB 0.175 41.173 40.800 0.329 0.000 0.911 328 D HN 0.280 nan 8.370 nan 0.000 0.528 329 S N 0.805 116.564 115.700 0.099 0.000 2.359 329 S HA -0.237 4.233 4.470 0.000 0.000 0.223 329 S C 1.854 176.454 174.600 0.000 0.000 1.039 329 S CA 1.382 59.638 58.200 0.093 0.000 1.042 329 S CB -0.031 63.206 63.200 0.062 0.000 0.915 329 S HN 0.435 nan 8.310 nan 0.000 0.439 330 E N -0.760 119.388 120.200 -0.087 0.000 2.150 330 E HA -0.188 4.162 4.350 0.000 0.000 0.193 330 E C 1.919 178.407 176.600 -0.187 0.000 0.985 330 E CA 0.894 57.203 56.400 -0.151 0.000 0.814 330 E CB -0.262 29.373 29.700 -0.108 0.000 0.752 330 E HN 0.645 nan 8.360 nan 0.000 0.466 331 Y N 0.308 120.432 120.300 -0.295 0.000 2.114 331 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 331 Y C 1.652 177.293 175.900 -0.431 0.000 1.143 331 Y CA 2.001 59.865 58.100 -0.393 0.000 1.135 331 Y CB -0.619 37.520 38.460 -0.536 0.000 0.980 331 Y HN 0.055 nan 8.280 nan 0.000 0.499 332 F N -0.149 119.686 119.950 -0.191 0.000 2.146 332 F HA -0.088 4.439 4.527 0.000 0.000 0.298 332 F C 2.640 178.241 175.800 -0.331 0.000 1.096 332 F CA 1.106 58.930 58.000 -0.294 0.000 1.275 332 F CB -0.917 38.004 39.000 -0.132 0.000 1.008 332 F HN 0.128 nan 8.300 nan 0.000 0.480 333 A N -0.150 122.568 122.820 -0.170 0.000 1.978 333 A HA -0.208 4.112 4.320 0.000 0.000 0.220 333 A C 2.018 179.324 177.584 -0.462 0.000 1.170 333 A CA 2.109 53.937 52.037 -0.348 0.000 0.636 333 A CB -1.396 17.273 19.000 -0.552 0.000 0.810 333 A HN 0.417 nan 8.150 nan 0.000 0.448 334 T N -3.090 111.192 114.554 -0.454 0.000 3.144 334 T HA 0.184 4.535 4.350 0.000 0.000 0.249 334 T C 1.125 175.647 174.700 -0.297 0.000 1.089 334 T CA 0.251 62.123 62.100 -0.381 0.000 0.989 334 T CB 0.079 68.767 68.868 -0.301 0.000 0.992 334 T HN 0.410 nan 8.240 nan 0.000 0.540 335 K N 1.564 121.773 120.400 -0.320 0.000 2.459 335 K HA 0.207 4.527 4.320 0.000 0.000 0.193 335 K C 0.859 177.339 176.600 -0.200 0.000 1.030 335 K CA 0.233 56.353 56.287 -0.278 0.000 1.026 335 K CB 0.199 32.529 32.500 -0.283 0.000 0.809 335 K HN 0.547 nan 8.250 nan 0.000 0.504 336 V N -2.064 117.732 119.914 -0.197 0.000 3.001 336 V HA 0.286 4.406 4.120 0.000 0.000 0.314 336 V C 0.518 176.562 176.094 -0.084 0.000 1.099 336 V CA -0.956 61.259 62.300 -0.141 0.000 0.989 336 V CB 2.184 33.879 31.823 -0.213 0.000 1.040 336 V HN -0.156 nan 8.190 nan 0.000 0.434 337 Q N 1.799 121.589 119.800 -0.016 0.000 2.408 337 Q HA 0.218 4.558 4.340 0.000 0.000 0.205 337 Q C 0.020 176.042 176.000 0.036 0.000 0.919 337 Q CA 0.888 56.697 55.803 0.010 0.000 0.932 337 Q CB 0.108 28.861 28.738 0.024 0.000 1.058 337 Q HN 1.075 nan 8.270 nan 0.000 0.517 338 N N -2.531 116.203 118.700 0.056 0.000 3.356 338 N HA -0.008 4.732 4.740 0.000 0.000 0.246 338 N C -0.108 175.475 175.510 0.121 0.000 1.480 338 N CA -0.022 53.063 53.050 0.060 0.000 0.877 338 N CB -0.019 38.499 38.487 0.052 0.000 1.431 338 N HN -0.165 nan 8.380 nan 0.000 0.500 339 T N -3.713 110.866 114.554 0.042 0.000 3.163 339 T HA 0.212 4.562 4.350 0.000 0.000 0.252 339 T C 0.390 174.975 174.700 -0.192 0.000 1.056 339 T CA 0.277 62.396 62.100 0.031 0.000 0.947 339 T CB -0.837 68.004 68.868 -0.045 0.000 1.016 339 T HN 0.681 nan 8.240 nan 0.000 0.554 340 N N 0.914 119.470 118.700 -0.241 0.000 2.714 340 N HA -0.191 4.549 4.740 0.000 0.000 0.250 340 N C 1.065 176.457 175.510 -0.195 0.000 1.117 340 N CA 1.505 54.346 53.050 -0.347 0.000 0.719 340 N CB -1.509 36.468 38.487 -0.849 0.000 1.081 340 N HN 1.090 nan 8.380 nan 0.000 0.557 341 G N -3.333 105.387 108.800 -0.135 0.000 2.176 341 G HA2 -0.266 3.694 3.960 0.000 0.000 0.232 341 G HA3 -0.266 3.694 3.960 0.000 0.000 0.232 341 G C 0.027 174.859 174.900 -0.113 0.000 0.986 341 G CA 0.125 45.175 45.100 -0.084 0.000 0.643 341 G HN 0.614 nan 8.290 nan 0.000 0.522 342 V N 0.811 120.640 119.914 -0.141 0.000 2.686 342 V HA 0.589 4.709 4.120 0.000 0.000 0.295 342 V C 0.122 176.111 176.094 -0.175 0.000 1.055 342 V CA -0.160 62.105 62.300 -0.057 0.000 1.050 342 V CB 0.819 32.645 31.823 0.005 0.000 0.984 342 V HN 0.245 nan 8.190 nan 0.000 0.482 343 Y N 2.142 122.558 120.300 0.193 0.000 2.462 343 Y HA 0.653 5.203 4.550 0.000 0.000 0.346 343 Y C -0.152 175.909 175.900 0.268 0.000 0.976 343 Y CA -0.902 57.356 58.100 0.265 0.000 1.044 343 Y CB 2.224 40.808 38.460 0.207 0.000 1.230 343 Y HN 0.309 nan 8.280 nan 0.000 0.455 344 V N 4.006 124.204 119.914 0.473 0.000 2.407 344 V HA 0.366 4.486 4.120 0.000 0.000 0.291 344 V C -0.829 175.491 176.094 0.377 0.000 1.018 344 V CA -0.898 61.597 62.300 0.324 0.000 0.842 344 V CB 1.573 33.560 31.823 0.274 0.000 0.996 344 V HN 0.546 nan 8.190 nan 0.000 0.426 345 V N 7.827 127.849 119.914 0.180 0.000 2.259 345 V HA 0.307 4.428 4.120 0.000 0.000 0.267 345 V C -1.936 174.084 176.094 -0.124 0.000 1.051 345 V CA -1.422 60.914 62.300 0.059 0.000 0.830 345 V CB 1.415 33.156 31.823 -0.136 0.000 1.080 345 V HN 0.754 nan 8.190 nan 0.000 0.467 346 P HA 0.239 nan 4.420 nan 0.000 0.214 346 P C 0.372 177.140 177.300 -0.888 0.000 1.826 346 P CA -0.122 62.457 63.100 -0.868 0.000 0.977 346 P CB 0.550 31.755 31.700 -0.826 0.000 1.930 347 A N 0.556 123.093 122.820 -0.473 0.000 3.033 347 A HA 0.188 4.508 4.320 0.000 0.000 0.250 347 A C 1.098 178.596 177.584 -0.142 0.000 1.633 347 A CA -0.506 51.383 52.037 -0.247 0.000 1.290 347 A CB -1.727 17.191 19.000 -0.137 0.000 1.048 347 A HN 0.276 nan 8.150 nan 0.000 0.648 348 F N -0.075 119.792 119.950 -0.138 0.000 2.269 348 F HA -0.130 4.397 4.527 0.000 0.000 0.301 348 F C 2.253 177.987 175.800 -0.110 0.000 1.082 348 F CA 1.228 59.125 58.000 -0.172 0.000 1.360 348 F CB 0.124 38.990 39.000 -0.223 0.000 1.041 348 F HN 0.475 nan 8.300 nan 0.000 0.512 349 T N -2.233 112.369 114.554 0.079 0.000 3.228 349 T HA 0.621 4.971 4.350 0.000 0.000 0.278 349 T C 0.528 175.220 174.700 -0.012 0.000 1.014 349 T CA 0.041 62.146 62.100 0.008 0.000 0.904 349 T CB 0.198 69.039 68.868 -0.045 0.000 1.110 349 T HN 0.455 nan 8.240 nan 0.000 0.541 350 G N 1.362 110.166 108.800 0.006 0.000 2.526 350 G HA2 0.023 3.983 3.960 0.000 0.000 0.250 350 G HA3 0.023 3.983 3.960 0.000 0.000 0.250 350 G C -1.369 173.541 174.900 0.016 0.000 1.289 350 G CA -0.805 44.299 45.100 0.006 0.000 0.947 350 G HN 0.576 nan 8.290 nan 0.000 0.517 351 L N 1.262 122.505 121.223 0.033 0.000 2.349 351 L HA 0.661 5.001 4.340 0.000 0.000 0.278 351 L C 1.345 178.213 176.870 -0.003 0.000 0.996 351 L CA -0.206 54.656 54.840 0.036 0.000 0.825 351 L CB 1.613 43.685 42.059 0.023 0.000 1.243 351 L HN 1.116 nan 8.230 nan 0.000 0.412 352 G N 1.661 110.382 108.800 -0.133 0.000 2.580 352 G HA2 0.489 4.450 3.960 0.000 0.000 0.225 352 G HA3 0.489 4.450 3.960 0.000 0.000 0.225 352 G C 0.075 174.364 174.900 -1.019 0.000 1.521 352 G CA -0.092 44.609 45.100 -0.666 0.000 1.068 352 G HN 0.737 nan 8.290 nan 0.000 0.564 353 A N 0.554 122.547 122.820 -1.379 0.000 2.565 353 A HA 0.396 4.716 4.320 0.000 0.000 0.237 353 A C -1.108 176.163 177.584 -0.521 0.000 1.053 353 A CA -0.200 51.334 52.037 -0.837 0.000 0.755 353 A CB 0.223 19.013 19.000 -0.350 0.000 0.980 353 A HN 0.406 nan 8.150 nan 0.000 0.506 354 P HA 0.106 nan 4.420 nan 0.000 0.262 354 P C -0.010 177.094 177.300 -0.326 0.000 1.304 354 P CA 0.598 63.468 63.100 -0.384 0.000 0.859 354 P CB 0.095 31.562 31.700 -0.388 0.000 1.310 355 Y N -1.733 118.504 120.300 -0.104 0.000 2.301 355 Y HA 0.159 4.709 4.550 0.000 0.000 0.295 355 Y C 0.664 176.675 175.900 0.185 0.000 1.126 355 Y CA 0.066 58.185 58.100 0.033 0.000 1.154 355 Y CB -0.998 37.449 38.460 -0.022 0.000 1.075 355 Y HN -0.155 nan 8.280 nan 0.000 0.534 356 W N 1.663 123.119 121.300 0.259 0.000 5.820 356 W HA -0.212 4.448 4.660 0.000 0.000 0.415 356 W C -0.651 175.978 176.519 0.183 0.000 1.627 356 W CA 0.421 57.893 57.345 0.211 0.000 0.991 356 W CB -1.274 28.300 29.460 0.190 0.000 2.842 356 W HN 0.074 nan 8.180 nan 0.000 1.416 357 D N 0.499 121.065 120.400 0.276 0.000 2.464 357 D HA 0.299 4.939 4.640 0.000 0.000 0.243 357 D C -1.061 175.286 176.300 0.078 0.000 1.104 357 D CA -2.355 51.765 54.000 0.199 0.000 0.883 357 D CB 1.366 42.265 40.800 0.165 0.000 1.050 357 D HN -0.150 nan 8.370 nan 0.000 0.524 358 P HA -0.052 nan 4.420 nan 0.000 0.234 358 P C 0.436 177.497 177.300 -0.398 0.000 1.167 358 P CA 0.582 63.518 63.100 -0.275 0.000 0.763 358 P CB 0.065 31.475 31.700 -0.483 0.000 0.835 359 Y N -0.403 119.960 120.300 0.104 0.000 2.462 359 Y HA 0.394 4.944 4.550 0.000 0.000 0.261 359 Y C 1.609 177.590 175.900 0.135 0.000 1.146 359 Y CA -0.771 57.392 58.100 0.104 0.000 1.283 359 Y CB -0.772 37.738 38.460 0.083 0.000 1.090 359 Y HN -0.129 nan 8.280 nan 0.000 0.526 360 A N 1.230 124.158 122.820 0.179 0.000 2.425 360 A HA 0.540 4.860 4.320 0.000 0.000 0.242 360 A C 0.323 177.982 177.584 0.125 0.000 1.077 360 A CA -0.154 51.965 52.037 0.137 0.000 0.781 360 A CB 0.371 19.379 19.000 0.013 0.000 1.020 360 A HN 0.155 nan 8.150 nan 0.000 0.494 361 R N -0.048 120.501 120.500 0.082 0.000 2.808 361 R HA 0.494 4.834 4.340 0.000 0.000 0.272 361 R C 0.270 176.484 176.300 -0.143 0.000 0.995 361 R CA -0.146 55.939 56.100 -0.025 0.000 0.917 361 R CB 1.432 31.693 30.300 -0.065 0.000 1.217 361 R HN 0.979 nan 8.270 nan 0.000 0.471 362 G N 0.057 108.793 108.800 -0.107 0.000 2.614 362 G HA2 0.467 4.427 3.960 0.000 0.000 0.239 362 G HA3 0.467 4.427 3.960 0.000 0.000 0.239 362 G C -0.765 173.992 174.900 -0.238 0.000 1.240 362 G CA 0.286 45.294 45.100 -0.154 0.000 0.842 362 G HN 0.635 nan 8.290 nan 0.000 0.584 363 A N 0.272 122.952 122.820 -0.233 0.000 2.608 363 A HA 0.697 5.017 4.320 0.000 0.000 0.292 363 A C -1.044 176.298 177.584 -0.403 0.000 1.066 363 A CA -0.625 51.170 52.037 -0.403 0.000 0.676 363 A CB 1.125 19.845 19.000 -0.468 0.000 1.277 363 A HN 0.711 nan 8.150 nan 0.000 0.413 364 I N 0.655 120.859 120.570 -0.610 0.000 2.545 364 I HA 0.635 4.805 4.170 0.000 0.000 0.292 364 I C -1.318 174.400 176.117 -0.665 0.000 1.040 364 I CA -0.316 60.749 61.300 -0.391 0.000 1.068 364 I CB 1.900 39.827 38.000 -0.122 0.000 1.251 364 I HN 0.591 nan 8.210 nan 0.000 0.424 365 F N 1.749 121.720 119.950 0.035 0.000 2.603 365 F HA 0.656 5.183 4.527 0.000 0.000 0.317 365 F C 0.978 176.818 175.800 0.067 0.000 1.066 365 F CA -0.631 57.387 58.000 0.031 0.000 0.941 365 F CB 2.052 41.058 39.000 0.010 0.000 1.291 365 F HN 0.616 nan 8.300 nan 0.000 0.472 366 G N 1.315 110.259 108.800 0.239 0.000 2.137 366 G HA2 -0.249 3.711 3.960 0.000 0.000 0.237 366 G HA3 -0.249 3.711 3.960 0.000 0.000 0.237 366 G C -0.504 174.434 174.900 0.063 0.000 1.002 366 G CA -0.506 44.681 45.100 0.145 0.000 0.702 366 G HN 0.513 nan 8.290 nan 0.000 0.515 367 L N 1.451 122.702 121.223 0.046 0.000 2.380 367 L HA 0.622 4.962 4.340 0.000 0.000 0.273 367 L C 1.203 178.078 176.870 0.008 0.000 1.138 367 L CA 0.380 55.228 54.840 0.014 0.000 0.832 367 L CB 1.081 43.142 42.059 0.004 0.000 1.124 367 L HN 0.456 nan 8.230 nan 0.000 0.454 368 T N -1.269 113.281 114.554 -0.006 0.000 2.742 368 T HA 0.392 4.742 4.350 0.000 0.000 0.282 368 T C 0.870 175.568 174.700 -0.002 0.000 1.025 368 T CA -0.947 61.151 62.100 -0.004 0.000 1.020 368 T CB 1.375 70.238 68.868 -0.009 0.000 1.317 368 T HN 0.442 nan 8.240 nan 0.000 0.538 369 R N -0.293 120.208 120.500 0.002 0.000 2.189 369 R HA 0.089 4.429 4.340 0.000 0.000 0.223 369 R C 2.054 178.362 176.300 0.013 0.000 1.092 369 R CA 1.209 57.313 56.100 0.007 0.000 0.989 369 R CB -0.478 29.826 30.300 0.007 0.000 0.876 369 R HN 0.820 nan 8.270 nan 0.000 0.457 370 G N 0.115 108.923 108.800 0.012 0.000 3.189 370 G HA2 0.103 4.063 3.960 0.000 0.000 0.225 370 G HA3 0.103 4.063 3.960 0.000 0.000 0.225 370 G C 0.201 175.142 174.900 0.067 0.000 1.159 370 G CA -0.297 44.823 45.100 0.034 0.000 0.763 370 G HN -0.036 nan 8.290 nan 0.000 0.549 371 V N 2.296 122.231 119.914 0.036 0.000 2.521 371 V HA 0.228 4.348 4.120 0.000 0.000 0.286 371 V C 0.183 176.383 176.094 0.175 0.000 1.034 371 V CA -0.500 61.852 62.300 0.087 0.000 1.045 371 V CB 0.463 32.288 31.823 0.003 0.000 0.974 371 V HN 0.635 nan 8.190 nan 0.000 0.480 372 N N 4.370 123.284 118.700 0.357 0.000 2.619 372 N HA 0.612 5.352 4.740 0.000 0.000 0.294 372 N C 0.788 176.315 175.510 0.029 0.000 1.279 372 N CA -0.228 52.885 53.050 0.105 0.000 0.867 372 N CB 1.395 39.884 38.487 0.003 0.000 1.329 372 N HN 0.416 nan 8.380 nan 0.000 0.557 373 A N -0.097 122.693 122.820 -0.050 0.000 1.986 373 A HA -0.219 4.101 4.320 0.000 0.000 0.220 373 A C 1.489 179.011 177.584 -0.103 0.000 1.171 373 A CA 1.535 53.520 52.037 -0.087 0.000 0.640 373 A CB -0.929 17.984 19.000 -0.145 0.000 0.811 373 A HN 0.727 nan 8.150 nan 0.000 0.451 374 N N -0.919 117.689 118.700 -0.152 0.000 2.300 374 N HA -0.061 4.679 4.740 0.000 0.000 0.179 374 N C 1.396 176.831 175.510 -0.125 0.000 1.016 374 N CA 1.253 54.215 53.050 -0.148 0.000 0.876 374 N CB -0.599 37.778 38.487 -0.183 0.000 0.979 374 N HN 0.769 nan 8.380 nan 0.000 0.432 375 H N 0.632 119.675 119.070 -0.045 0.000 2.387 375 H HA 0.006 4.562 4.556 0.000 0.000 0.299 375 H C 1.741 177.059 175.328 -0.017 0.000 1.099 375 H CA 0.882 56.907 56.048 -0.039 0.000 1.315 375 H CB 0.255 30.000 29.762 -0.028 0.000 1.380 375 H HN 0.105 nan 8.280 nan 0.000 0.513 376 I N 0.206 120.843 120.570 0.110 0.000 2.406 376 I HA -0.171 3.999 4.170 0.000 0.000 0.249 376 I C 2.209 178.382 176.117 0.092 0.000 1.122 376 I CA 1.105 62.465 61.300 0.100 0.000 1.431 376 I CB -0.646 37.401 38.000 0.078 0.000 1.087 376 I HN 0.298 nan 8.210 nan 0.000 0.424 377 I N 0.540 121.133 120.570 0.038 0.000 2.163 377 I HA -0.283 3.887 4.170 0.000 0.000 0.240 377 I C 2.839 178.979 176.117 0.037 0.000 1.081 377 I CA 1.153 62.476 61.300 0.038 0.000 1.353 377 I CB -0.420 37.581 38.000 0.001 0.000 1.054 377 I HN 0.146 nan 8.210 nan 0.000 0.407 378 R N 1.206 121.693 120.500 -0.023 0.000 2.103 378 R HA -0.230 4.110 4.340 0.000 0.000 0.242 378 R C 2.277 178.599 176.300 0.037 0.000 1.142 378 R CA 1.869 57.926 56.100 -0.071 0.000 0.960 378 R CB -0.298 29.921 30.300 -0.135 0.000 0.858 378 R HN 0.394 nan 8.270 nan 0.000 0.439 379 A N -0.474 122.392 122.820 0.077 0.000 2.015 379 A HA -0.082 4.238 4.320 0.000 0.000 0.219 379 A C 2.058 179.764 177.584 0.202 0.000 1.163 379 A CA 1.765 53.882 52.037 0.133 0.000 0.646 379 A CB -0.469 18.617 19.000 0.142 0.000 0.806 379 A HN 0.454 nan 8.150 nan 0.000 0.448 380 T N 0.139 114.807 114.554 0.191 0.000 2.857 380 T HA 0.031 4.381 4.350 0.000 0.000 0.266 380 T C 1.783 176.600 174.700 0.195 0.000 1.048 380 T CA 1.044 63.279 62.100 0.225 0.000 1.139 380 T CB -0.245 68.780 68.868 0.261 0.000 0.874 380 T HN 0.347 nan 8.240 nan 0.000 0.455 381 L N 0.751 122.076 121.223 0.170 0.000 2.027 381 L HA -0.066 4.274 4.340 0.000 0.000 0.206 381 L C 2.758 179.722 176.870 0.157 0.000 1.074 381 L CA 1.386 56.333 54.840 0.179 0.000 0.745 381 L CB -0.463 41.737 42.059 0.234 0.000 0.898 381 L HN 0.316 nan 8.230 nan 0.000 0.433 382 E N -0.154 120.117 120.200 0.118 0.000 2.118 382 E HA -0.236 4.114 4.350 0.000 0.000 0.195 382 E C 2.242 178.903 176.600 0.102 0.000 0.992 382 E CA 1.540 57.940 56.400 -0.000 0.000 0.804 382 E CB -0.145 29.428 29.700 -0.211 0.000 0.741 382 E HN 0.542 nan 8.360 nan 0.000 0.458 383 S N 1.238 117.063 115.700 0.208 0.000 2.392 383 S HA -0.233 4.237 4.470 0.000 0.000 0.232 383 S C 2.027 176.624 174.600 -0.005 0.000 1.041 383 S CA 1.139 59.420 58.200 0.135 0.000 1.026 383 S CB -0.641 62.737 63.200 0.296 0.000 0.845 383 S HN 0.227 nan 8.310 nan 0.000 0.465 384 I N 2.227 122.833 120.570 0.060 0.000 2.179 384 I HA -0.165 4.005 4.170 0.000 0.000 0.242 384 I C 3.144 179.269 176.117 0.013 0.000 1.088 384 I CA 1.248 62.587 61.300 0.064 0.000 1.357 384 I CB -0.824 37.259 38.000 0.138 0.000 1.051 384 I HN 0.473 nan 8.210 nan 0.000 0.409 385 A N 0.285 123.092 122.820 -0.022 0.000 1.877 385 A HA -0.237 4.083 4.320 0.000 0.000 0.216 385 A C 2.172 179.589 177.584 -0.277 0.000 1.186 385 A CA 1.579 53.527 52.037 -0.148 0.000 0.620 385 A CB -1.008 17.880 19.000 -0.187 0.000 0.822 385 A HN 0.362 nan 8.150 nan 0.000 0.443 386 Y N 0.255 120.354 120.300 -0.336 0.000 2.128 386 Y HA -0.238 4.312 4.550 0.000 0.000 0.284 386 Y C 2.775 178.326 175.900 -0.581 0.000 1.154 386 Y CA 1.713 59.373 58.100 -0.733 0.000 1.149 386 Y CB -0.783 36.608 38.460 -1.783 0.000 0.976 386 Y HN 0.433 nan 8.280 nan 0.000 0.505 387 Q N -1.022 118.620 119.800 -0.262 0.000 2.124 387 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 387 Q C 2.157 178.133 176.000 -0.039 0.000 0.977 387 Q CA 1.971 57.777 55.803 0.004 0.000 0.850 387 Q CB -0.427 28.337 28.738 0.042 0.000 0.901 387 Q HN 0.427 nan 8.270 nan 0.000 0.429 388 T N 0.695 115.189 114.554 -0.101 0.000 2.684 388 T HA -0.206 4.144 4.350 0.000 0.000 0.267 388 T C 1.713 176.345 174.700 -0.114 0.000 1.036 388 T CA 1.465 63.492 62.100 -0.123 0.000 1.148 388 T CB -0.193 68.606 68.868 -0.115 0.000 0.863 388 T HN 0.270 nan 8.240 nan 0.000 0.436 389 R N 0.812 121.233 120.500 -0.132 0.000 2.081 389 R HA -0.137 4.203 4.340 0.000 0.000 0.235 389 R C 1.971 178.254 176.300 -0.029 0.000 1.131 389 R CA 1.785 57.785 56.100 -0.166 0.000 0.960 389 R CB -0.273 29.820 30.300 -0.346 0.000 0.856 389 R HN 0.282 nan 8.270 nan 0.000 0.436 390 D N -0.205 120.274 120.400 0.131 0.000 2.133 390 D HA -0.168 4.472 4.640 0.000 0.000 0.195 390 D C 1.862 178.163 176.300 0.002 0.000 0.997 390 D CA 1.425 55.535 54.000 0.182 0.000 0.840 390 D CB -0.179 40.769 40.800 0.248 0.000 0.947 390 D HN 0.131 nan 8.370 nan 0.000 0.452 391 V N 0.726 120.608 119.914 -0.053 0.000 2.379 391 V HA -0.139 3.981 4.120 0.000 0.000 0.245 391 V C 2.583 178.641 176.094 -0.061 0.000 1.044 391 V CA 0.876 63.124 62.300 -0.087 0.000 1.036 391 V CB -0.316 31.434 31.823 -0.122 0.000 0.664 391 V HN 0.193 nan 8.190 nan 0.000 0.453 392 L N -0.392 120.790 121.223 -0.068 0.000 2.141 392 L HA -0.111 4.229 4.340 0.000 0.000 0.209 392 L C 2.696 179.532 176.870 -0.057 0.000 1.094 392 L CA 1.207 56.007 54.840 -0.067 0.000 0.763 392 L CB -0.643 41.363 42.059 -0.089 0.000 0.908 392 L HN 0.364 nan 8.230 nan 0.000 0.437 393 E N 0.527 120.696 120.200 -0.052 0.000 2.077 393 E HA -0.198 4.152 4.350 0.000 0.000 0.193 393 E C 2.316 178.912 176.600 -0.006 0.000 0.989 393 E CA 1.382 57.768 56.400 -0.024 0.000 0.800 393 E CB -0.122 29.594 29.700 0.026 0.000 0.746 393 E HN 0.476 nan 8.360 nan 0.000 0.452 394 A N 1.321 124.136 122.820 -0.009 0.000 1.902 394 A HA -0.140 4.180 4.320 0.000 0.000 0.217 394 A C 2.205 179.788 177.584 -0.002 0.000 1.181 394 A CA 1.543 53.576 52.037 -0.006 0.000 0.623 394 A CB -0.488 18.498 19.000 -0.023 0.000 0.818 394 A HN 0.206 nan 8.150 nan 0.000 0.443 395 M N -1.081 118.513 119.600 -0.009 0.000 2.175 395 M HA -0.179 4.301 4.480 0.000 0.000 0.264 395 M C 2.378 178.674 176.300 -0.006 0.000 1.063 395 M CA 1.934 57.233 55.300 -0.002 0.000 1.119 395 M CB -0.130 32.466 32.600 -0.007 0.000 1.377 395 M HN 0.636 nan 8.290 nan 0.000 0.415 396 Q N -0.239 119.551 119.800 -0.017 0.000 2.079 396 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 396 Q C 1.844 177.837 176.000 -0.011 0.000 0.974 396 Q CA 1.746 57.537 55.803 -0.021 0.000 0.840 396 Q CB -0.098 28.620 28.738 -0.033 0.000 0.898 396 Q HN 0.639 nan 8.270 nan 0.000 0.430 397 A N 0.752 123.569 122.820 -0.004 0.000 1.898 397 A HA -0.189 4.131 4.320 0.000 0.000 0.216 397 A C 1.668 179.254 177.584 0.003 0.000 1.181 397 A CA 1.698 53.736 52.037 0.003 0.000 0.620 397 A CB -0.491 18.516 19.000 0.011 0.000 0.819 397 A HN 0.409 nan 8.150 nan 0.000 0.442 398 D N -0.253 120.150 120.400 0.005 0.000 2.117 398 D HA -0.098 4.542 4.640 0.000 0.000 0.198 398 D C 2.375 178.676 176.300 0.002 0.000 0.982 398 D CA 1.912 55.916 54.000 0.006 0.000 0.828 398 D CB -0.111 40.697 40.800 0.013 0.000 0.967 398 D HN 0.584 nan 8.370 nan 0.000 0.464 399 S N -1.722 113.978 115.700 0.001 0.000 2.497 399 S HA 0.296 4.766 4.470 0.000 0.000 0.218 399 S C 1.785 176.382 174.600 -0.004 0.000 1.023 399 S CA 0.806 59.006 58.200 0.000 0.000 0.913 399 S CB 0.945 64.148 63.200 0.005 0.000 0.800 399 S HN 0.262 nan 8.310 nan 0.000 0.505 400 G N 1.307 110.103 108.800 -0.008 0.000 2.179 400 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 400 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 400 G C -0.019 174.870 174.900 -0.019 0.000 0.977 400 G CA 0.330 45.422 45.100 -0.012 0.000 0.641 400 G HN 0.604 nan 8.290 nan 0.000 0.533 401 I N 0.980 121.539 120.570 -0.020 0.000 2.304 401 I HA 0.384 4.554 4.170 0.000 0.000 0.291 401 I C 0.709 176.793 176.117 -0.054 0.000 1.018 401 I CA -0.868 60.413 61.300 -0.032 0.000 1.260 401 I CB 1.207 39.199 38.000 -0.012 0.000 1.390 401 I HN 0.154 nan 8.210 nan 0.000 0.475 402 R N 7.217 127.664 120.500 -0.088 0.000 2.221 402 R HA 0.440 4.780 4.340 0.000 0.000 0.327 402 R C -0.931 175.268 176.300 -0.167 0.000 1.033 402 R CA -0.367 55.666 56.100 -0.112 0.000 0.887 402 R CB 0.611 30.841 30.300 -0.117 0.000 1.057 402 R HN 0.600 nan 8.270 nan 0.000 0.455 403 L N 5.494 126.646 121.223 -0.119 0.000 2.455 403 L HA 0.032 4.372 4.340 0.000 0.000 0.272 403 L C 1.443 178.231 176.870 -0.136 0.000 1.174 403 L CA -0.227 54.556 54.840 -0.094 0.000 0.869 403 L CB 0.678 42.712 42.059 -0.042 0.000 1.130 403 L HN 0.787 nan 8.230 nan 0.000 0.474 404 H N 2.868 121.932 119.070 -0.010 0.000 2.357 404 H HA 0.088 4.644 4.556 0.000 0.000 0.301 404 H C 0.493 175.816 175.328 -0.008 0.000 1.082 404 H CA 1.164 57.207 56.048 -0.009 0.000 1.342 404 H CB 0.424 30.182 29.762 -0.006 0.000 1.389 404 H HN 0.695 nan 8.280 nan 0.000 0.511 405 A N 0.242 123.132 122.820 0.116 0.000 2.604 405 A HA 0.455 4.775 4.320 0.000 0.000 0.295 405 A C -1.746 175.867 177.584 0.048 0.000 1.067 405 A CA -0.652 51.426 52.037 0.068 0.000 0.683 405 A CB 1.584 20.626 19.000 0.069 0.000 1.281 405 A HN 0.103 nan 8.150 nan 0.000 0.407 406 L N 1.318 122.565 121.223 0.039 0.000 2.298 406 L HA 0.590 4.930 4.340 0.000 0.000 0.284 406 L C 0.094 177.002 176.870 0.063 0.000 1.013 406 L CA -0.158 54.706 54.840 0.041 0.000 0.824 406 L CB 1.036 43.109 42.059 0.024 0.000 1.221 406 L HN 0.723 nan 8.230 nan 0.000 0.418 407 R N 3.990 124.527 120.500 0.063 0.000 2.389 407 R HA 0.582 4.922 4.340 0.000 0.000 0.295 407 R C -0.741 175.620 176.300 0.102 0.000 1.075 407 R CA -0.422 55.723 56.100 0.075 0.000 1.005 407 R CB 1.111 31.447 30.300 0.058 0.000 0.987 407 R HN 0.589 nan 8.270 nan 0.000 0.452 408 V N -0.803 119.187 119.914 0.128 0.000 2.864 408 V HA 0.707 4.827 4.120 0.000 0.000 0.314 408 V C -0.803 175.392 176.094 0.168 0.000 1.073 408 V CA -0.943 61.474 62.300 0.195 0.000 0.956 408 V CB 2.073 34.039 31.823 0.238 0.000 1.023 408 V HN 0.954 nan 8.190 nan 0.000 0.435 409 D N 0.494 121.022 120.400 0.214 0.000 2.626 409 D HA 0.844 5.484 4.640 0.000 0.000 0.278 409 D C -0.042 176.392 176.300 0.225 0.000 1.211 409 D CA -0.065 54.037 54.000 0.170 0.000 0.903 409 D CB 1.576 42.447 40.800 0.119 0.000 1.408 409 D HN 1.836 nan 8.370 nan 0.000 0.454 410 G N -1.834 107.067 108.800 0.169 0.000 2.619 410 G HA2 0.333 4.293 3.960 0.000 0.000 0.686 410 G HA3 0.333 4.293 3.960 0.000 0.000 0.686 410 G C 0.743 175.732 174.900 0.148 0.000 1.256 410 G CA -0.018 45.192 45.100 0.182 0.000 0.826 410 G HN 1.187 nan 8.290 nan 0.000 0.619 411 G N 0.214 109.100 108.800 0.143 0.000 2.491 411 G HA2 0.186 4.146 3.960 0.000 0.000 0.218 411 G HA3 0.186 4.146 3.960 0.000 0.000 0.218 411 G C 2.134 177.090 174.900 0.093 0.000 1.180 411 G CA 2.779 47.951 45.100 0.119 0.000 0.774 411 G HN 2.153 nan 8.290 nan 0.000 0.562 412 A N 0.386 123.256 122.820 0.083 0.000 2.259 412 A HA 0.172 4.492 4.320 0.000 0.000 0.212 412 A C 2.456 179.957 177.584 -0.139 0.000 1.178 412 A CA 1.696 53.726 52.037 -0.011 0.000 0.734 412 A CB -0.526 18.464 19.000 -0.017 0.000 0.774 412 A HN 0.981 nan 8.150 nan 0.000 0.481 413 V N -3.567 116.287 119.914 -0.101 0.000 3.141 413 V HA 0.129 4.249 4.120 0.000 0.000 0.265 413 V C 2.068 178.143 176.094 -0.032 0.000 1.126 413 V CA 1.390 63.609 62.300 -0.135 0.000 1.141 413 V CB -0.997 30.808 31.823 -0.030 0.000 0.743 413 V HN 0.431 nan 8.190 nan 0.000 0.492 414 A N 0.806 123.635 122.820 0.016 0.000 2.119 414 A HA 0.031 4.351 4.320 0.000 0.000 0.216 414 A C 1.452 179.067 177.584 0.052 0.000 1.152 414 A CA 0.827 52.907 52.037 0.071 0.000 0.708 414 A CB -0.661 18.408 19.000 0.115 0.000 0.805 414 A HN 0.565 nan 8.150 nan 0.000 0.460 415 N N 1.209 119.901 118.700 -0.013 0.000 2.439 415 N HA 0.068 4.808 4.740 0.000 0.000 0.243 415 N C 0.029 175.501 175.510 -0.063 0.000 1.088 415 N CA -0.176 52.858 53.050 -0.027 0.000 0.940 415 N CB 0.153 38.621 38.487 -0.033 0.000 1.180 415 N HN 0.226 nan 8.380 nan 0.000 0.505 416 N N 2.325 121.040 118.700 0.023 0.000 2.270 416 N HA -0.130 4.610 4.740 0.000 0.000 0.181 416 N C 1.303 176.798 175.510 -0.025 0.000 1.016 416 N CA 0.497 53.577 53.050 0.049 0.000 0.870 416 N CB -0.255 38.364 38.487 0.220 0.000 0.979 416 N HN 0.565 nan 8.380 nan 0.000 0.431 417 F N 1.936 121.846 119.950 -0.066 0.000 2.102 417 F HA -0.124 4.403 4.527 0.000 0.000 0.298 417 F C 2.095 177.846 175.800 -0.081 0.000 1.105 417 F CA 0.862 58.828 58.000 -0.057 0.000 1.239 417 F CB -0.567 38.395 39.000 -0.064 0.000 0.991 417 F HN -0.053 nan 8.300 nan 0.000 0.474 418 L N 0.166 121.226 121.223 -0.272 0.000 2.046 418 L HA -0.196 4.144 4.340 0.000 0.000 0.208 418 L C 2.123 178.715 176.870 -0.464 0.000 1.077 418 L CA 1.816 56.449 54.840 -0.345 0.000 0.747 418 L CB -0.750 41.224 42.059 -0.141 0.000 0.896 418 L HN 0.189 nan 8.230 nan 0.000 0.432 419 M N -1.297 117.952 119.600 -0.586 0.000 2.156 419 M HA -0.120 4.360 4.480 0.000 0.000 0.264 419 M C 2.307 178.039 176.300 -0.946 0.000 1.067 419 M CA 1.371 56.136 55.300 -0.892 0.000 1.131 419 M CB -1.113 30.654 32.600 -1.388 0.000 1.368 419 M HN 0.362 nan 8.290 nan 0.000 0.416 420 Q N 0.255 119.580 119.800 -0.792 0.000 2.084 420 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 420 Q C 1.850 177.674 176.000 -0.293 0.000 0.978 420 Q CA 1.745 57.346 55.803 -0.336 0.000 0.844 420 Q CB -0.590 28.120 28.738 -0.047 0.000 0.898 420 Q HN 0.411 nan 8.270 nan 0.000 0.426 421 F N 0.483 120.104 119.950 -0.548 0.000 2.293 421 F HA -0.064 4.463 4.527 0.000 0.000 0.300 421 F C 2.068 177.621 175.800 -0.412 0.000 1.086 421 F CA 1.583 59.268 58.000 -0.525 0.000 1.375 421 F CB -0.291 38.222 39.000 -0.812 0.000 1.045 421 F HN 0.202 nan 8.300 nan 0.000 0.516 422 Q N -0.115 119.352 119.800 -0.555 0.000 2.167 422 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 422 Q C 2.424 178.163 176.000 -0.435 0.000 0.970 422 Q CA 1.946 57.444 55.803 -0.508 0.000 0.855 422 Q CB -0.510 28.032 28.738 -0.327 0.000 0.911 422 Q HN 0.368 nan 8.270 nan 0.000 0.438 423 S N -0.489 115.002 115.700 -0.347 0.000 2.357 423 S HA -0.121 4.349 4.470 0.000 0.000 0.221 423 S C 1.290 175.749 174.600 -0.236 0.000 1.031 423 S CA 1.248 59.325 58.200 -0.206 0.000 0.982 423 S CB -0.443 62.710 63.200 -0.079 0.000 0.853 423 S HN 0.481 nan 8.310 nan 0.000 0.458 424 D N 1.120 121.350 120.400 -0.283 0.000 2.106 424 D HA -0.094 4.546 4.640 0.000 0.000 0.191 424 D C 1.768 177.866 176.300 -0.337 0.000 0.997 424 D CA 1.096 54.944 54.000 -0.253 0.000 0.834 424 D CB -0.483 40.184 40.800 -0.222 0.000 0.956 424 D HN 0.383 nan 8.370 nan 0.000 0.448 425 I N 0.245 120.437 120.570 -0.629 0.000 2.676 425 I HA -0.098 4.072 4.170 0.000 0.000 0.259 425 I C 1.977 177.859 176.117 -0.392 0.000 1.194 425 I CA 0.722 61.676 61.300 -0.577 0.000 1.473 425 I CB 0.024 37.420 38.000 -1.007 0.000 1.096 425 I HN -0.010 nan 8.210 nan 0.000 0.443 426 L N -0.165 120.845 121.223 -0.354 0.000 2.249 426 L HA 0.203 4.543 4.340 0.000 0.000 0.207 426 L C 1.591 178.349 176.870 -0.187 0.000 1.090 426 L CA 0.711 55.392 54.840 -0.265 0.000 0.802 426 L CB -0.666 41.261 42.059 -0.220 0.000 0.947 426 L HN 0.386 nan 8.230 nan 0.000 0.453 427 G N 1.105 109.809 108.800 -0.160 0.000 2.221 427 G HA2 -0.240 3.720 3.960 0.000 0.000 0.265 427 G HA3 -0.240 3.720 3.960 0.000 0.000 0.265 427 G C 0.071 174.922 174.900 -0.083 0.000 1.041 427 G CA 0.489 45.528 45.100 -0.101 0.000 0.807 427 G HN 0.313 nan 8.290 nan 0.000 0.502 428 T N -0.366 114.135 114.554 -0.088 0.000 2.912 428 T HA 0.551 4.901 4.350 0.000 0.000 0.299 428 T C 0.366 175.047 174.700 -0.032 0.000 1.052 428 T CA -0.876 61.189 62.100 -0.059 0.000 0.996 428 T CB 1.470 70.296 68.868 -0.071 0.000 1.070 428 T HN 0.448 nan 8.240 nan 0.000 0.465 429 R N 1.250 121.752 120.500 0.003 0.000 2.537 429 R HA 0.428 4.768 4.340 0.000 0.000 0.280 429 R C -0.587 175.743 176.300 0.049 0.000 1.058 429 R CA -0.294 55.828 56.100 0.037 0.000 1.057 429 R CB 0.381 30.707 30.300 0.042 0.000 0.973 429 R HN 0.298 nan 8.270 nan 0.000 0.438 430 V N 3.256 123.231 119.914 0.101 0.000 2.417 430 V HA 0.191 4.311 4.120 0.000 0.000 0.291 430 V C -0.158 176.052 176.094 0.193 0.000 1.024 430 V CA -0.570 61.806 62.300 0.128 0.000 0.861 430 V CB 1.667 33.537 31.823 0.078 0.000 0.985 430 V HN 0.741 nan 8.190 nan 0.000 0.436 431 E N 3.941 124.221 120.200 0.134 0.000 2.145 431 E HA 0.404 4.754 4.350 0.000 0.000 0.262 431 E C -0.486 176.183 176.600 0.115 0.000 0.883 431 E CA -0.597 55.866 56.400 0.105 0.000 0.748 431 E CB 1.993 31.729 29.700 0.060 0.000 1.140 431 E HN 0.491 nan 8.360 nan 0.000 0.417 432 R N 4.856 125.436 120.500 0.132 0.000 2.207 432 R HA 0.292 4.632 4.340 0.000 0.000 0.334 432 R C -2.377 173.966 176.300 0.072 0.000 1.013 432 R CA -1.729 54.446 56.100 0.125 0.000 0.858 432 R CB 0.750 31.161 30.300 0.185 0.000 1.094 432 R HN 0.265 nan 8.270 nan 0.000 0.457 433 P HA 0.080 nan 4.420 nan 0.000 0.280 433 P C -0.417 176.908 177.300 0.041 0.000 1.272 433 P CA -0.293 62.832 63.100 0.042 0.000 0.819 433 P CB 1.194 32.919 31.700 0.041 0.000 1.122 434 E N 0.380 120.599 120.200 0.030 0.000 2.107 434 E HA -0.038 4.312 4.350 0.000 0.000 0.191 434 E C 0.474 177.096 176.600 0.038 0.000 0.982 434 E CA 0.480 56.898 56.400 0.031 0.000 0.809 434 E CB -0.065 29.649 29.700 0.024 0.000 0.756 434 E HN 0.322 nan 8.360 nan 0.000 0.459 435 V N 0.008 119.944 119.914 0.037 0.000 2.740 435 V HA 0.129 4.249 4.120 0.000 0.000 0.303 435 V C 0.826 176.946 176.094 0.043 0.000 1.054 435 V CA -0.324 61.999 62.300 0.039 0.000 1.106 435 V CB 1.466 33.310 31.823 0.034 0.000 0.957 435 V HN 0.125 nan 8.190 nan 0.000 0.486 436 R N 1.256 121.782 120.500 0.043 0.000 2.257 436 R HA 0.218 4.558 4.340 0.000 0.000 0.195 436 R C 0.787 177.113 176.300 0.043 0.000 0.921 436 R CA 0.107 56.237 56.100 0.050 0.000 1.069 436 R CB 0.101 30.433 30.300 0.055 0.000 1.115 436 R HN 0.791 nan 8.270 nan 0.000 0.571 437 E N 3.029 123.248 120.200 0.031 0.000 2.773 437 E HA -0.000 4.350 4.350 0.000 0.000 0.302 437 E C 1.434 178.029 176.600 -0.009 0.000 1.574 437 E CA 0.041 56.452 56.400 0.018 0.000 1.775 437 E CB 0.158 29.869 29.700 0.018 0.000 1.413 437 E HN 0.095 nan 8.360 nan 0.000 0.471 438 V N -2.108 117.806 119.914 0.001 0.000 2.667 438 V HA -0.167 3.953 4.120 0.000 0.000 0.252 438 V C 1.876 177.951 176.094 -0.032 0.000 1.065 438 V CA 1.405 63.692 62.300 -0.023 0.000 1.083 438 V CB -0.657 31.175 31.823 0.014 0.000 0.692 438 V HN 0.157 nan 8.190 nan 0.000 0.468 439 T N 1.517 116.068 114.554 -0.005 0.000 2.737 439 T HA -0.011 4.339 4.350 0.000 0.000 0.265 439 T C 2.181 176.868 174.700 -0.022 0.000 1.038 439 T CA 2.068 64.166 62.100 -0.002 0.000 1.144 439 T CB -0.574 68.300 68.868 0.010 0.000 0.866 439 T HN 0.735 nan 8.240 nan 0.000 0.434 440 A N 0.936 123.742 122.820 -0.024 0.000 1.929 440 A HA 0.132 4.452 4.320 0.000 0.000 0.216 440 A C 2.306 179.839 177.584 -0.085 0.000 1.176 440 A CA 0.898 52.921 52.037 -0.024 0.000 0.628 440 A CB -0.802 18.198 19.000 -0.001 0.000 0.816 440 A HN 0.445 nan 8.150 nan 0.000 0.444 441 L N -0.635 120.485 121.223 -0.173 0.000 2.083 441 L HA -0.143 4.197 4.340 0.000 0.000 0.209 441 L C 2.783 179.218 176.870 -0.726 0.000 1.083 441 L CA 1.099 55.664 54.840 -0.457 0.000 0.752 441 L CB -0.607 41.147 42.059 -0.510 0.000 0.899 441 L HN 0.498 nan 8.230 nan 0.000 0.433 442 G N -0.783 107.815 108.800 -0.336 0.000 2.402 442 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 442 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 442 G C 1.716 176.686 174.900 0.117 0.000 1.162 442 G CA 0.714 45.801 45.100 -0.022 0.000 0.777 442 G HN 0.468 nan 8.290 nan 0.000 0.539 443 A N 0.891 123.729 122.820 0.030 0.000 1.968 443 A HA 0.428 4.748 4.320 0.000 0.000 0.217 443 A C 2.735 180.391 177.584 0.120 0.000 1.169 443 A CA 1.865 53.942 52.037 0.067 0.000 0.638 443 A CB -0.529 18.495 19.000 0.040 0.000 0.812 443 A HN 0.641 nan 8.150 nan 0.000 0.446 444 A N -0.764 122.114 122.820 0.096 0.000 1.873 444 A HA -0.024 4.297 4.320 0.000 0.000 0.215 444 A C 2.059 179.935 177.584 0.487 0.000 1.186 444 A CA 1.501 53.677 52.037 0.231 0.000 0.616 444 A CB -0.832 18.277 19.000 0.183 0.000 0.823 444 A HN 0.505 nan 8.150 nan 0.000 0.442 445 Y N 0.248 120.718 120.300 0.284 0.000 2.128 445 Y HA -0.165 4.385 4.550 0.000 0.000 0.284 445 Y C 2.248 178.392 175.900 0.406 0.000 1.154 445 Y CA 0.837 59.095 58.100 0.263 0.000 1.149 445 Y CB -1.234 37.295 38.460 0.116 0.000 0.976 445 Y HN 0.185 nan 8.280 nan 0.000 0.505 446 L N -0.760 120.763 121.223 0.499 0.000 2.046 446 L HA -0.220 4.120 4.340 0.000 0.000 0.208 446 L C 2.657 179.663 176.870 0.226 0.000 1.077 446 L CA 1.245 56.239 54.840 0.257 0.000 0.747 446 L CB -0.839 41.250 42.059 0.050 0.000 0.896 446 L HN 0.191 nan 8.230 nan 0.000 0.432 447 A N 0.141 123.104 122.820 0.237 0.000 1.898 447 A HA -0.080 4.240 4.320 0.000 0.000 0.216 447 A C 2.410 180.101 177.584 0.178 0.000 1.181 447 A CA 1.563 53.697 52.037 0.163 0.000 0.620 447 A CB -1.229 17.849 19.000 0.131 0.000 0.819 447 A HN 0.426 nan 8.150 nan 0.000 0.442 448 G N -0.226 108.772 108.800 0.330 0.000 2.422 448 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 448 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 448 G C 1.558 176.703 174.900 0.408 0.000 1.146 448 G CA 1.020 46.358 45.100 0.396 0.000 0.769 448 G HN 0.418 nan 8.290 nan 0.000 0.547 449 L N 0.557 122.032 121.223 0.420 0.000 2.056 449 L HA -0.013 4.327 4.340 0.000 0.000 0.207 449 L C 3.374 180.354 176.870 0.182 0.000 1.078 449 L CA 0.919 55.943 54.840 0.307 0.000 0.749 449 L CB -0.325 41.899 42.059 0.276 0.000 0.901 449 L HN 0.305 nan 8.230 nan 0.000 0.433 450 A N -0.245 122.655 122.820 0.134 0.000 2.019 450 A HA -0.124 4.197 4.320 0.000 0.000 0.219 450 A C 1.914 179.518 177.584 0.033 0.000 1.164 450 A CA 1.844 53.908 52.037 0.045 0.000 0.644 450 A CB -0.506 18.476 19.000 -0.029 0.000 0.805 450 A HN 0.373 nan 8.150 nan 0.000 0.449 451 V N -5.055 114.898 119.914 0.065 0.000 3.427 451 V HA 0.580 4.700 4.120 0.000 0.000 0.305 451 V C 1.177 177.318 176.094 0.078 0.000 1.412 451 V CA 0.532 62.860 62.300 0.047 0.000 1.086 451 V CB -0.669 31.168 31.823 0.022 0.000 0.964 451 V HN 1.419 nan 8.190 nan 0.000 0.439 452 G N 0.430 109.297 108.800 0.112 0.000 2.153 452 G HA2 -0.386 3.574 3.960 0.000 0.000 0.252 452 G HA3 -0.386 3.574 3.960 0.000 0.000 0.252 452 G C 0.373 175.346 174.900 0.123 0.000 0.994 452 G CA 0.670 45.839 45.100 0.114 0.000 0.698 452 G HN 0.634 nan 8.290 nan 0.000 0.521 453 F N 0.061 119.974 119.950 -0.061 0.000 2.161 453 F HA 0.222 4.749 4.527 0.000 0.000 0.300 453 F C 1.198 176.837 175.800 -0.267 0.000 1.089 453 F CA 1.288 59.148 58.000 -0.233 0.000 1.282 453 F CB 0.124 38.846 39.000 -0.464 0.000 1.010 453 F HN 0.285 nan 8.300 nan 0.000 0.485 454 W N 0.783 122.211 121.300 0.214 0.000 2.632 454 W HA 0.291 4.951 4.660 0.000 0.000 0.328 454 W C 0.862 177.415 176.519 0.056 0.000 1.044 454 W CA -0.608 56.769 57.345 0.052 0.000 1.225 454 W CB 1.106 30.561 29.460 -0.010 0.000 1.396 454 W HN -0.044 nan 8.180 nan 0.000 0.499 455 Q N 1.324 121.269 119.800 0.242 0.000 2.212 455 Q HA -0.097 4.243 4.340 0.000 0.000 0.199 455 Q C 0.200 176.272 176.000 0.121 0.000 0.950 455 Q CA 1.170 57.057 55.803 0.139 0.000 0.863 455 Q CB 0.293 29.084 28.738 0.089 0.000 0.944 455 Q HN 0.570 nan 8.270 nan 0.000 0.465 456 N N -2.605 116.162 118.700 0.113 0.000 3.373 456 N HA 0.094 4.835 4.740 0.000 0.000 0.275 456 N C -0.752 174.718 175.510 -0.068 0.000 1.489 456 N CA -0.648 52.425 53.050 0.038 0.000 0.872 456 N CB 0.073 38.568 38.487 0.013 0.000 1.555 456 N HN -0.113 nan 8.380 nan 0.000 0.500 457 L N -0.241 120.891 121.223 -0.152 0.000 2.607 457 L HA 0.257 4.597 4.340 0.000 0.000 0.228 457 L C 0.377 177.079 176.870 -0.280 0.000 1.123 457 L CA 0.071 54.708 54.840 -0.338 0.000 0.890 457 L CB -0.428 41.398 42.059 -0.389 0.000 1.103 457 L HN 0.532 nan 8.230 nan 0.000 0.468 458 D N 1.488 121.790 120.400 -0.164 0.000 2.126 458 D HA -0.263 4.377 4.640 0.000 0.000 0.190 458 D C 1.950 178.168 176.300 -0.136 0.000 1.001 458 D CA 1.915 55.840 54.000 -0.123 0.000 0.841 458 D CB 0.045 40.803 40.800 -0.070 0.000 0.949 458 D HN 0.547 nan 8.370 nan 0.000 0.446 459 E N 0.161 120.280 120.200 -0.135 0.000 2.371 459 E HA -0.019 4.331 4.350 0.000 0.000 0.194 459 E C 2.201 178.699 176.600 -0.169 0.000 1.012 459 E CA 0.138 56.468 56.400 -0.116 0.000 0.860 459 E CB -0.311 29.352 29.700 -0.062 0.000 0.811 459 E HN 0.261 nan 8.360 nan 0.000 0.502 460 L N 0.794 121.843 121.223 -0.291 0.000 2.056 460 L HA -0.172 4.168 4.340 0.000 0.000 0.207 460 L C 2.882 179.596 176.870 -0.259 0.000 1.078 460 L CA 1.559 56.174 54.840 -0.374 0.000 0.749 460 L CB -0.307 41.301 42.059 -0.751 0.000 0.901 460 L HN 0.181 nan 8.230 nan 0.000 0.433 461 Q N -0.467 119.184 119.800 -0.249 0.000 2.079 461 Q HA -0.203 4.137 4.340 0.000 0.000 0.200 461 Q C 2.188 178.118 176.000 -0.116 0.000 0.974 461 Q CA 1.174 56.873 55.803 -0.173 0.000 0.840 461 Q CB 0.205 28.844 28.738 -0.165 0.000 0.898 461 Q HN 0.262 nan 8.270 nan 0.000 0.430 462 E N 0.339 120.475 120.200 -0.108 0.000 2.077 462 E HA -0.150 4.201 4.350 0.000 0.000 0.193 462 E C 1.502 178.066 176.600 -0.060 0.000 0.989 462 E CA 1.028 57.384 56.400 -0.073 0.000 0.800 462 E CB 0.130 29.793 29.700 -0.061 0.000 0.746 462 E HN 0.155 nan 8.360 nan 0.000 0.452 463 K N 0.161 120.521 120.400 -0.068 0.000 2.444 463 K HA 0.180 4.500 4.320 0.000 0.000 0.193 463 K C 0.362 176.938 176.600 -0.039 0.000 1.024 463 K CA 0.077 56.337 56.287 -0.045 0.000 1.077 463 K CB 0.075 32.551 32.500 -0.039 0.000 0.833 463 K HN -0.023 nan 8.250 nan 0.000 0.517 464 A N 1.487 124.274 122.820 -0.054 0.000 2.492 464 A HA 0.251 4.571 4.320 0.000 0.000 0.254 464 A C -0.006 177.563 177.584 -0.024 0.000 1.091 464 A CA -0.135 51.880 52.037 -0.037 0.000 0.768 464 A CB 0.293 19.263 19.000 -0.050 0.000 1.028 464 A HN -0.027 nan 8.150 nan 0.000 0.498 465 V N 5.180 125.088 119.914 -0.011 0.000 2.384 465 V HA 0.221 4.341 4.120 0.000 0.000 0.287 465 V C -0.228 175.865 176.094 -0.002 0.000 1.020 465 V CA -0.638 61.658 62.300 -0.007 0.000 0.850 465 V CB 1.383 33.205 31.823 -0.002 0.000 0.987 465 V HN 0.714 nan 8.190 nan 0.000 0.436 466 I N 4.433 124.999 120.570 -0.007 0.000 2.396 466 I HA 0.220 4.390 4.170 0.000 0.000 0.289 466 I C 1.403 177.513 176.117 -0.013 0.000 1.056 466 I CA 0.459 61.757 61.300 -0.004 0.000 1.365 466 I CB 1.143 39.137 38.000 -0.009 0.000 1.407 466 I HN 0.777 nan 8.210 nan 0.000 0.509 467 E N 6.524 126.721 120.200 -0.005 0.000 2.122 467 E HA -0.003 4.347 4.350 0.000 0.000 0.190 467 E C 0.458 177.030 176.600 -0.047 0.000 0.977 467 E CA 0.594 56.987 56.400 -0.012 0.000 0.820 467 E CB 0.673 30.380 29.700 0.012 0.000 0.770 467 E HN 0.556 nan 8.360 nan 0.000 0.462 468 R N 0.126 120.590 120.500 -0.060 0.000 2.626 468 R HA 0.226 4.566 4.340 0.000 0.000 0.274 468 R C -1.530 174.649 176.300 -0.201 0.000 1.031 468 R CA -0.440 55.547 56.100 -0.187 0.000 0.898 468 R CB 1.750 31.876 30.300 -0.289 0.000 1.222 468 R HN -0.090 nan 8.270 nan 0.000 0.455 469 E N 4.295 124.312 120.200 -0.305 0.000 2.191 469 E HA 0.285 4.635 4.350 0.000 0.000 0.263 469 E C -1.475 174.913 176.600 -0.354 0.000 0.881 469 E CA -0.579 55.703 56.400 -0.196 0.000 0.757 469 E CB 0.912 30.553 29.700 -0.098 0.000 1.147 469 E HN 0.348 nan 8.360 nan 0.000 0.414 470 F N 3.118 123.051 119.950 -0.028 0.000 2.420 470 F HA 0.475 5.002 4.527 0.000 0.000 0.342 470 F C 0.679 176.455 175.800 -0.040 0.000 1.113 470 F CA -0.648 57.329 58.000 -0.038 0.000 1.059 470 F CB 1.306 40.272 39.000 -0.058 0.000 1.128 470 F HN 0.210 nan 8.300 nan 0.000 0.475 471 R N 3.417 123.981 120.500 0.106 0.000 2.637 471 R HA 0.439 4.779 4.340 0.000 0.000 0.291 471 R C -2.648 173.677 176.300 0.041 0.000 0.963 471 R CA -2.077 54.053 56.100 0.050 0.000 0.901 471 R CB 1.538 31.848 30.300 0.017 0.000 1.160 471 R HN 0.280 nan 8.270 nan 0.000 0.457 472 P HA -0.004 nan 4.420 nan 0.000 0.265 472 P C 0.020 177.320 177.300 -0.001 0.000 1.193 472 P CA 0.187 63.277 63.100 -0.017 0.000 0.765 472 P CB 0.729 32.406 31.700 -0.038 0.000 0.823 473 G N 2.342 111.142 108.800 0.000 0.000 3.596 473 G HA2 0.416 4.376 3.960 0.000 0.000 0.274 473 G HA3 0.416 4.376 3.960 0.000 0.000 0.274 473 G C 0.286 175.201 174.900 0.026 0.000 1.007 473 G CA -0.258 44.854 45.100 0.020 0.000 0.825 473 G HN 0.588 nan 8.290 nan 0.000 0.508 474 I N -3.472 117.108 120.570 0.016 0.000 2.934 474 I HA 0.709 4.879 4.170 0.000 0.000 0.306 474 I C -0.925 175.205 176.117 0.021 0.000 1.110 474 I CA -1.294 60.025 61.300 0.031 0.000 1.019 474 I CB 2.228 40.261 38.000 0.055 0.000 1.227 474 I HN -0.291 nan 8.210 nan 0.000 0.434 475 E N 2.277 122.496 120.200 0.031 0.000 2.322 475 E HA 0.261 4.611 4.350 0.000 0.000 0.257 475 E C 0.760 177.381 176.600 0.035 0.000 1.155 475 E CA -0.597 55.818 56.400 0.026 0.000 0.936 475 E CB 0.798 30.514 29.700 0.026 0.000 1.130 475 E HN 0.696 nan 8.360 nan 0.000 0.465 476 T N 0.757 115.329 114.554 0.030 0.000 2.788 476 T HA -0.121 4.229 4.350 0.000 0.000 0.268 476 T C 1.667 176.407 174.700 0.067 0.000 1.044 476 T CA 1.978 64.099 62.100 0.036 0.000 1.139 476 T CB -0.205 68.679 68.868 0.027 0.000 0.867 476 T HN 0.435 nan 8.240 nan 0.000 0.454 477 T N 1.705 116.299 114.554 0.068 0.000 2.622 477 T HA -0.170 4.180 4.350 0.000 0.000 0.266 477 T C 1.923 176.707 174.700 0.140 0.000 1.047 477 T CA 1.692 63.846 62.100 0.091 0.000 1.159 477 T CB -0.347 68.555 68.868 0.057 0.000 0.863 477 T HN 0.591 nan 8.240 nan 0.000 0.422 478 E N 1.189 121.460 120.200 0.118 0.000 2.077 478 E HA -0.207 4.143 4.350 0.000 0.000 0.193 478 E C 2.396 179.139 176.600 0.239 0.000 0.989 478 E CA 1.019 57.519 56.400 0.167 0.000 0.800 478 E CB -0.077 29.695 29.700 0.120 0.000 0.746 478 E HN 0.558 nan 8.360 nan 0.000 0.452 479 R N 0.030 120.630 120.500 0.166 0.000 2.115 479 R HA -0.047 4.293 4.340 0.000 0.000 0.230 479 R C 1.600 178.033 176.300 0.222 0.000 1.111 479 R CA 1.545 57.738 56.100 0.155 0.000 0.976 479 R CB -0.253 30.065 30.300 0.030 0.000 0.870 479 R HN 0.084 nan 8.270 nan 0.000 0.445 480 N N 0.144 118.970 118.700 0.211 0.000 2.250 480 N HA -0.129 4.611 4.740 0.000 0.000 0.181 480 N C 1.324 176.995 175.510 0.270 0.000 1.017 480 N CA 0.940 54.131 53.050 0.235 0.000 0.866 480 N CB -0.422 38.166 38.487 0.168 0.000 0.985 480 N HN 0.276 nan 8.380 nan 0.000 0.429 481 Y N 1.975 122.377 120.300 0.169 0.000 2.181 481 Y HA -0.095 4.455 4.550 0.000 0.000 0.288 481 Y C 2.148 178.181 175.900 0.223 0.000 1.146 481 Y CA 1.646 59.842 58.100 0.160 0.000 1.164 481 Y CB 0.041 38.581 38.460 0.134 0.000 0.982 481 Y HN -0.057 nan 8.280 nan 0.000 0.515 482 R N -1.704 119.008 120.500 0.354 0.000 2.090 482 R HA -0.179 4.162 4.340 0.000 0.000 0.228 482 R C 2.045 178.601 176.300 0.428 0.000 1.110 482 R CA 1.454 57.814 56.100 0.434 0.000 0.973 482 R CB -0.680 29.968 30.300 0.580 0.000 0.869 482 R HN 0.402 nan 8.270 nan 0.000 0.440 483 Y N 1.267 121.718 120.300 0.251 0.000 2.263 483 Y HA -0.058 4.492 4.550 0.000 0.000 0.292 483 Y C 2.191 178.106 175.900 0.026 0.000 1.130 483 Y CA 0.764 58.984 58.100 0.199 0.000 1.179 483 Y CB -0.368 38.211 38.460 0.198 0.000 0.998 483 Y HN 0.020 nan 8.280 nan 0.000 0.532 484 A N -0.103 122.679 122.820 -0.064 0.000 1.902 484 A HA -0.097 4.223 4.320 0.000 0.000 0.217 484 A C 2.513 179.865 177.584 -0.387 0.000 1.181 484 A CA 1.708 53.601 52.037 -0.241 0.000 0.623 484 A CB -1.596 17.299 19.000 -0.174 0.000 0.818 484 A HN 0.542 nan 8.150 nan 0.000 0.443 485 G N -1.375 107.193 108.800 -0.386 0.000 2.408 485 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 485 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 485 G C 1.489 175.693 174.900 -1.160 0.000 1.150 485 G CA 0.881 45.629 45.100 -0.588 0.000 0.776 485 G HN 0.714 nan 8.290 nan 0.000 0.542 486 W N 1.669 122.206 121.300 -1.271 0.000 2.355 486 W HA -0.079 4.581 4.660 0.000 0.000 0.309 486 W C 1.968 177.974 176.519 -0.855 0.000 1.206 486 W CA 1.484 58.066 57.345 -1.270 0.000 1.284 486 W CB -0.087 28.700 29.460 -1.122 0.000 1.145 486 W HN 0.072 nan 8.180 nan 0.000 0.502 487 K N 0.898 120.784 120.400 -0.857 0.000 2.103 487 K HA -0.236 4.084 4.320 0.000 0.000 0.207 487 K C 1.964 178.150 176.600 -0.691 0.000 1.048 487 K CA 1.781 57.623 56.287 -0.742 0.000 0.930 487 K CB -0.667 31.499 32.500 -0.556 0.000 0.716 487 K HN 0.287 nan 8.250 nan 0.000 0.444 488 K N 0.790 120.786 120.400 -0.674 0.000 2.097 488 K HA -0.089 4.231 4.320 0.000 0.000 0.206 488 K C 2.058 178.188 176.600 -0.783 0.000 1.049 488 K CA 1.164 57.096 56.287 -0.592 0.000 0.933 488 K CB -0.043 32.163 32.500 -0.490 0.000 0.717 488 K HN 0.063 nan 8.250 nan 0.000 0.442 489 A N 0.684 122.879 122.820 -1.042 0.000 1.877 489 A HA -0.095 4.225 4.320 0.000 0.000 0.216 489 A C 2.215 179.166 177.584 -1.056 0.000 1.186 489 A CA 1.587 52.802 52.037 -1.370 0.000 0.620 489 A CB -0.613 17.692 19.000 -1.159 0.000 0.822 489 A HN 0.171 nan 8.150 nan 0.000 0.443 490 V N 0.177 119.480 119.914 -1.019 0.000 2.427 490 V HA -0.230 3.890 4.120 0.000 0.000 0.248 490 V C 2.494 178.237 176.094 -0.584 0.000 1.051 490 V CA 2.262 64.065 62.300 -0.828 0.000 1.048 490 V CB -0.602 30.670 31.823 -0.919 0.000 0.666 490 V HN 0.647 nan 8.190 nan 0.000 0.456 491 K N 0.086 120.163 120.400 -0.537 0.000 2.148 491 K HA -0.126 4.194 4.320 0.000 0.000 0.204 491 K C 2.201 178.642 176.600 -0.265 0.000 1.050 491 K CA 1.199 57.273 56.287 -0.355 0.000 0.942 491 K CB -0.002 32.313 32.500 -0.308 0.000 0.724 491 K HN 0.373 nan 8.250 nan 0.000 0.446 492 R N -0.768 119.535 120.500 -0.329 0.000 2.276 492 R HA 0.106 4.446 4.340 0.000 0.000 0.196 492 R C 1.737 178.072 176.300 0.058 0.000 0.961 492 R CA 0.553 56.577 56.100 -0.127 0.000 1.024 492 R CB 0.291 30.478 30.300 -0.188 0.000 0.940 492 R HN 0.103 nan 8.270 nan 0.000 0.480 493 A N 0.508 123.314 122.820 -0.024 0.000 2.178 493 A HA 0.146 4.466 4.320 0.000 0.000 0.211 493 A C 0.855 178.452 177.584 0.020 0.000 1.157 493 A CA 0.141 52.183 52.037 0.008 0.000 0.780 493 A CB 0.021 18.975 19.000 -0.076 0.000 0.828 493 A HN 0.114 nan 8.150 nan 0.000 0.476 494 M N -0.703 118.881 119.600 -0.027 0.000 2.233 494 M HA 0.406 4.886 4.480 0.000 0.000 0.350 494 M C 0.860 177.230 176.300 0.117 0.000 1.176 494 M CA 0.606 55.908 55.300 0.003 0.000 1.150 494 M CB 0.596 33.151 32.600 -0.075 0.000 1.530 494 M HN 0.647 nan 8.290 nan 0.000 0.459 495 A N 2.551 125.471 122.820 0.166 0.000 2.667 495 A HA -0.161 4.159 4.320 0.000 0.000 0.298 495 A C 0.565 178.252 177.584 0.171 0.000 1.483 495 A CA 1.016 53.155 52.037 0.170 0.000 0.738 495 A CB -2.116 16.934 19.000 0.085 0.000 1.067 495 A HN 1.147 nan 8.150 nan 0.000 0.451 496 W N 0.067 121.409 121.300 0.070 0.000 2.601 496 W HA 0.206 4.866 4.660 0.000 0.000 0.292 496 W C 0.643 177.190 176.519 0.046 0.000 1.153 496 W CA 1.027 58.397 57.345 0.041 0.000 1.448 496 W CB -0.047 29.434 29.460 0.035 0.000 1.113 496 W HN 0.593 nan 8.180 nan 0.000 0.548 497 E N 2.894 123.179 120.200 0.141 0.000 2.376 497 E HA -0.013 4.337 4.350 0.000 0.000 0.266 497 E C 0.379 176.940 176.600 -0.065 0.000 1.009 497 E CA 0.267 56.710 56.400 0.072 0.000 0.902 497 E CB 0.668 30.564 29.700 0.328 0.000 0.972 497 E HN -0.021 nan 8.360 nan 0.000 0.439 498 E N 0.000 120.112 120.200 -0.146 0.000 2.725 498 E HA 0.000 4.350 4.350 0.000 0.000 0.291 498 E CA 0.000 56.288 56.400 -0.187 0.000 0.976 498 E CB 0.000 29.611 29.700 -0.148 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440