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 1j3b_1_A DATA FIRST_RESID 2 DATA SEQUENCE QRLEALGIHP KKRVFWNTVS PVLVEHTLLR GEGLLAHHGP LVVDTTPYTG DATA SEQUENCE RSPKDKFVVR EPEVEGEIWW GEVNQPFAPE AFEALYQRVV QYLSERDLYV DATA SEQUENCE QDLYAGADRR YRLAVRVVTE SPWHALFARN MFILPRRFGX XXXXXAFVPG DATA SEQUENCE FTVVHAPYFQ AVPERDGTRS EVFVGISFQR RLVLIVGTKY AGEIKKSIFT DATA SEQUENCE VMNYLMPKRG VFPMHASANV GKEGDVAVFF GLSGTGKTTL STDPERPLIG DATA SEQUENCE DDEHGWSEDG VFNFEGGCYA KVIRLSPEHE PLIYKASNQF EAILENVVVN DATA SEQUENCE PESRRVQWDD DSKTENTRSS YPIAHLENVV ESGVAGHPRA IFFLSADAYG DATA SEQUENCE VLPPIARLSP EEAMYYFLSG YTARVXXXXX XXXXPRATFS ACFGAPFLPM DATA SEQUENCE HPGVYARMLG EKIRKHAPRV YLVNTGWTGG PYGVGYRFPL PVTRALLKAA DATA SEQUENCE LSGALENVPY RRDPVFGFEV PLEAPGVPQE LLNPRETWAD KEAYDQQARK DATA SEQUENCE LARLFQENFQ KYASGVAKEV AEAGPRTE 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.810 176.000 -0.316 0.000 1.003 2 Q CA 0.000 55.330 55.803 -0.789 0.000 1.022 2 Q CB 0.000 28.515 28.738 -0.371 0.000 1.108 3 R N 0.604 121.093 120.500 -0.018 0.000 2.564 3 R HA 0.515 4.855 4.340 0.000 0.000 0.284 3 R C -0.615 175.849 176.300 0.274 0.000 1.031 3 R CA -0.183 56.020 56.100 0.172 0.000 0.904 3 R CB 0.801 31.143 30.300 0.070 0.000 1.199 3 R HN 0.326 nan 8.270 nan 0.000 0.443 4 L N 2.885 124.253 121.223 0.241 0.000 2.607 4 L HA 0.199 4.539 4.340 0.000 0.000 0.228 4 L C 1.046 177.926 176.870 0.017 0.000 1.123 4 L CA -0.044 54.873 54.840 0.129 0.000 0.890 4 L CB 0.199 42.286 42.059 0.047 0.000 1.103 4 L HN 0.686 nan 8.230 nan 0.000 0.468 5 E N 1.417 121.624 120.200 0.013 0.000 2.171 5 E HA -0.218 4.132 4.350 0.000 0.000 0.197 5 E C 2.279 178.870 176.600 -0.014 0.000 0.997 5 E CA 1.421 57.791 56.400 -0.050 0.000 0.810 5 E CB -0.216 29.523 29.700 0.066 0.000 0.738 5 E HN 0.439 nan 8.360 nan 0.000 0.467 6 A N -0.084 122.757 122.820 0.035 0.000 2.178 6 A HA -0.084 4.236 4.320 0.000 0.000 0.218 6 A C 1.818 179.432 177.584 0.050 0.000 1.157 6 A CA 0.824 52.888 52.037 0.045 0.000 0.689 6 A CB -0.321 18.709 19.000 0.051 0.000 0.787 6 A HN 0.232 nan 8.150 nan 0.000 0.465 7 L N -2.045 119.206 121.223 0.045 0.000 2.585 7 L HA 0.249 4.590 4.340 0.000 0.000 0.226 7 L C 1.621 178.559 176.870 0.113 0.000 1.113 7 L CA 0.561 55.465 54.840 0.108 0.000 0.876 7 L CB 0.102 42.219 42.059 0.098 0.000 1.072 7 L HN 0.532 nan 8.230 nan 0.000 0.468 8 G N 0.959 109.741 108.800 -0.030 0.000 2.141 8 G HA2 -0.246 3.715 3.960 0.000 0.000 0.231 8 G HA3 -0.246 3.715 3.960 0.000 0.000 0.231 8 G C 0.134 174.836 174.900 -0.330 0.000 0.984 8 G CA -0.315 44.730 45.100 -0.093 0.000 0.660 8 G HN 0.243 nan 8.290 nan 0.000 0.525 9 I N 1.637 121.980 120.570 -0.379 0.000 2.353 9 I HA 0.401 4.571 4.170 0.000 0.000 0.293 9 I C -0.045 175.752 176.117 -0.534 0.000 0.992 9 I CA -0.868 60.221 61.300 -0.352 0.000 1.268 9 I CB 1.101 38.993 38.000 -0.181 0.000 1.387 9 I HN 0.045 nan 8.210 nan 0.000 0.478 10 H N 5.713 124.774 119.070 -0.015 0.000 2.541 10 H HA 0.278 4.834 4.556 0.000 0.000 0.246 10 H C -2.456 172.857 175.328 -0.024 0.000 1.341 10 H CA -2.158 53.886 56.048 -0.008 0.000 1.469 10 H CB 0.599 30.357 29.762 -0.007 0.000 1.472 10 H HN 0.244 nan 8.280 nan 0.000 0.503 11 P HA -0.094 nan 4.420 nan 0.000 0.257 11 P C 0.906 178.203 177.300 -0.004 0.000 1.162 11 P CA 0.207 63.300 63.100 -0.013 0.000 0.762 11 P CB 1.041 32.727 31.700 -0.024 0.000 0.753 12 K N 2.290 122.675 120.400 -0.026 0.000 2.348 12 K HA 0.147 4.467 4.320 0.000 0.000 0.194 12 K C 0.857 177.431 176.600 -0.043 0.000 1.052 12 K CA 0.884 57.156 56.287 -0.025 0.000 1.004 12 K CB 0.332 32.817 32.500 -0.026 0.000 0.873 12 K HN 0.340 nan 8.250 nan 0.000 0.523 13 K N 0.797 121.158 120.400 -0.066 0.000 2.066 13 K HA 0.366 4.686 4.320 0.000 0.000 0.261 13 K C 0.436 176.958 176.600 -0.131 0.000 0.992 13 K CA -0.581 55.658 56.287 -0.080 0.000 1.309 13 K CB 0.170 32.627 32.500 -0.072 0.000 2.459 13 K HN -0.161 nan 8.250 nan 0.000 0.942 14 R N 0.227 120.608 120.500 -0.199 0.000 2.532 14 R HA 0.499 4.839 4.340 0.000 0.000 0.272 14 R C -0.623 175.352 176.300 -0.542 0.000 1.032 14 R CA -0.617 55.240 56.100 -0.404 0.000 1.089 14 R CB 1.012 30.961 30.300 -0.585 0.000 1.098 14 R HN 0.081 nan 8.270 nan 0.000 0.526 15 V N 3.230 122.772 119.914 -0.621 0.000 2.482 15 V HA 0.325 4.445 4.120 0.000 0.000 0.295 15 V C -1.128 174.609 176.094 -0.595 0.000 1.026 15 V CA -0.666 61.322 62.300 -0.520 0.000 0.856 15 V CB 1.267 32.974 31.823 -0.193 0.000 1.001 15 V HN 0.550 nan 8.190 nan 0.000 0.424 16 F N 3.448 123.204 119.950 -0.323 0.000 2.334 16 F HA 0.472 4.999 4.527 0.000 0.000 0.367 16 F C -0.176 175.537 175.800 -0.144 0.000 1.115 16 F CA -0.412 57.489 58.000 -0.166 0.000 1.116 16 F CB 0.838 39.686 39.000 -0.254 0.000 1.230 16 F HN 0.415 nan 8.300 nan 0.000 0.484 17 W N 3.853 125.208 121.300 0.092 0.000 2.338 17 W HA 0.332 4.992 4.660 0.000 0.000 0.307 17 W C 0.512 177.067 176.519 0.060 0.000 1.167 17 W CA -0.633 56.743 57.345 0.052 0.000 1.208 17 W CB 0.513 29.976 29.460 0.005 0.000 1.228 17 W HN 0.468 nan 8.180 nan 0.000 0.499 18 N N 1.215 120.054 118.700 0.230 0.000 2.710 18 N HA -0.180 4.560 4.740 0.000 0.000 0.249 18 N C -0.312 175.277 175.510 0.132 0.000 1.059 18 N CA 1.280 54.414 53.050 0.139 0.000 0.720 18 N CB -1.647 36.914 38.487 0.123 0.000 0.983 18 N HN 0.371 nan 8.380 nan 0.000 0.544 19 T N 0.098 114.741 114.554 0.149 0.000 2.933 19 T HA 0.218 4.568 4.350 0.000 0.000 0.306 19 T C 1.410 176.152 174.700 0.070 0.000 1.045 19 T CA -0.253 61.919 62.100 0.119 0.000 1.143 19 T CB 1.043 69.985 68.868 0.123 0.000 1.003 19 T HN 0.233 nan 8.240 nan 0.000 0.540 20 V N 1.602 121.553 119.914 0.061 0.000 3.003 20 V HA 0.241 4.361 4.120 0.000 0.000 0.305 20 V C 1.389 177.512 176.094 0.049 0.000 1.078 20 V CA -0.436 61.900 62.300 0.061 0.000 1.083 20 V CB 0.713 32.581 31.823 0.074 0.000 1.039 20 V HN 0.873 nan 8.190 nan 0.000 0.481 21 S N 2.744 118.484 115.700 0.067 0.000 2.359 21 S HA -0.100 4.370 4.470 0.000 0.000 0.223 21 S C -0.218 174.452 174.600 0.116 0.000 1.039 21 S CA 2.224 60.457 58.200 0.055 0.000 1.042 21 S CB -1.457 61.778 63.200 0.059 0.000 0.915 21 S HN 0.951 nan 8.310 nan 0.000 0.439 22 P HA -0.035 nan 4.420 nan 0.000 0.216 22 P C 1.474 178.875 177.300 0.168 0.000 1.150 22 P CA 1.009 64.323 63.100 0.355 0.000 0.837 22 P CB -0.224 31.619 31.700 0.238 0.000 0.786 23 V N 0.217 120.164 119.914 0.055 0.000 2.358 23 V HA -0.188 3.932 4.120 0.000 0.000 0.246 23 V C 2.830 178.797 176.094 -0.211 0.000 1.047 23 V CA 1.406 63.665 62.300 -0.069 0.000 1.035 23 V CB -1.213 30.536 31.823 -0.124 0.000 0.658 23 V HN 0.002 nan 8.190 nan 0.000 0.452 24 L N -0.452 120.674 121.223 -0.160 0.000 2.083 24 L HA -0.146 4.194 4.340 0.000 0.000 0.209 24 L C 2.463 179.294 176.870 -0.065 0.000 1.083 24 L CA 1.029 55.759 54.840 -0.183 0.000 0.752 24 L CB -0.649 41.337 42.059 -0.121 0.000 0.899 24 L HN 0.200 nan 8.230 nan 0.000 0.433 25 V N -0.141 119.773 119.914 -0.000 0.000 2.295 25 V HA -0.269 3.852 4.120 0.000 0.000 0.246 25 V C 2.377 178.531 176.094 0.100 0.000 1.049 25 V CA 1.815 64.141 62.300 0.043 0.000 1.024 25 V CB -0.479 31.401 31.823 0.096 0.000 0.648 25 V HN 0.456 nan 8.190 nan 0.000 0.447 26 E N -0.703 119.578 120.200 0.134 0.000 2.070 26 E HA -0.255 4.095 4.350 0.000 0.000 0.197 26 E C 2.138 178.862 176.600 0.206 0.000 1.004 26 E CA 1.773 58.273 56.400 0.165 0.000 0.805 26 E CB -0.280 29.532 29.700 0.187 0.000 0.744 26 E HN 0.741 nan 8.360 nan 0.000 0.451 27 H N -0.299 118.770 119.070 -0.002 0.000 2.353 27 H HA -0.060 4.496 4.556 0.000 0.000 0.300 27 H C 2.291 177.623 175.328 0.008 0.000 1.090 27 H CA 1.241 57.281 56.048 -0.014 0.000 1.327 27 H CB 0.091 29.817 29.762 -0.060 0.000 1.383 27 H HN 0.124 nan 8.280 nan 0.000 0.508 28 T N 1.474 116.110 114.554 0.137 0.000 2.684 28 T HA -0.148 4.203 4.350 0.000 0.000 0.267 28 T C 2.292 177.047 174.700 0.092 0.000 1.036 28 T CA 0.974 63.142 62.100 0.113 0.000 1.148 28 T CB -0.337 68.588 68.868 0.096 0.000 0.863 28 T HN 0.188 nan 8.240 nan 0.000 0.436 29 L N 0.379 121.649 121.223 0.078 0.000 2.017 29 L HA -0.059 4.281 4.340 0.000 0.000 0.208 29 L C 2.564 179.467 176.870 0.055 0.000 1.073 29 L CA 1.234 56.110 54.840 0.059 0.000 0.745 29 L CB -0.666 41.431 42.059 0.063 0.000 0.894 29 L HN 0.249 nan 8.230 nan 0.000 0.432 30 L N -0.523 120.734 121.223 0.057 0.000 2.083 30 L HA -0.194 4.146 4.340 0.000 0.000 0.209 30 L C 2.456 179.345 176.870 0.032 0.000 1.083 30 L CA 1.236 56.096 54.840 0.033 0.000 0.752 30 L CB -0.424 41.639 42.059 0.006 0.000 0.899 30 L HN 0.229 nan 8.230 nan 0.000 0.433 31 R N -0.029 120.502 120.500 0.051 0.000 2.313 31 R HA 0.084 4.424 4.340 0.000 0.000 0.199 31 R C 1.160 177.501 176.300 0.068 0.000 0.958 31 R CA 0.528 56.663 56.100 0.059 0.000 1.047 31 R CB 0.002 30.354 30.300 0.087 0.000 0.955 31 R HN 0.425 nan 8.270 nan 0.000 0.481 32 G N 1.531 110.369 108.800 0.063 0.000 2.221 32 G HA2 -0.307 3.653 3.960 0.000 0.000 0.265 32 G HA3 -0.307 3.653 3.960 0.000 0.000 0.265 32 G C 0.256 175.206 174.900 0.084 0.000 1.041 32 G CA 0.430 45.565 45.100 0.059 0.000 0.807 32 G HN 0.480 nan 8.290 nan 0.000 0.502 33 E N -0.647 119.619 120.200 0.110 0.000 2.476 33 E HA 0.443 4.793 4.350 0.000 0.000 0.196 33 E C 1.205 177.835 176.600 0.050 0.000 1.029 33 E CA 0.403 56.897 56.400 0.158 0.000 0.896 33 E CB 0.708 30.586 29.700 0.297 0.000 1.012 33 E HN 0.780 nan 8.360 nan 0.000 0.475 34 G N 0.311 109.110 108.800 -0.002 0.000 2.523 34 G HA2 0.552 4.512 3.960 0.000 0.000 0.291 34 G HA3 0.552 4.512 3.960 0.000 0.000 0.291 34 G C -1.753 173.117 174.900 -0.051 0.000 1.450 34 G CA -0.807 44.241 45.100 -0.087 0.000 0.790 34 G HN -0.010 nan 8.290 nan 0.000 0.496 35 L N -0.282 120.897 121.223 -0.075 0.000 2.393 35 L HA 0.573 4.913 4.340 0.000 0.000 0.260 35 L C -0.463 176.381 176.870 -0.043 0.000 1.002 35 L CA -0.948 53.866 54.840 -0.044 0.000 0.818 35 L CB 2.421 44.451 42.059 -0.047 0.000 1.369 35 L HN 0.321 nan 8.230 nan 0.000 0.412 36 L N 1.769 122.988 121.223 -0.007 0.000 2.305 36 L HA 0.650 4.990 4.340 0.000 0.000 0.281 36 L C 0.354 177.228 176.870 0.005 0.000 1.085 36 L CA -0.223 54.626 54.840 0.015 0.000 0.813 36 L CB 1.495 43.591 42.059 0.062 0.000 1.157 36 L HN 0.738 nan 8.230 nan 0.000 0.436 37 A N 1.740 124.564 122.820 0.005 0.000 2.261 37 A HA 0.367 4.687 4.320 0.000 0.000 0.323 37 A C -0.581 177.039 177.584 0.061 0.000 1.107 37 A CA -0.569 51.473 52.037 0.009 0.000 0.883 37 A CB 0.391 19.372 19.000 -0.032 0.000 1.251 37 A HN 0.772 nan 8.150 nan 0.000 0.502 38 H N 0.144 119.183 119.070 -0.053 0.000 3.167 38 H HA 0.090 4.646 4.556 0.000 0.000 0.306 38 H C 0.543 175.853 175.328 -0.030 0.000 0.965 38 H CA 2.161 58.141 56.048 -0.113 0.000 1.408 38 H CB -0.302 29.364 29.762 -0.160 0.000 1.406 38 H HN 0.762 nan 8.280 nan 0.000 0.576 39 H N 2.497 121.374 119.070 -0.322 0.000 3.636 39 H HA -0.169 4.387 4.556 0.000 0.000 0.179 39 H C 1.528 176.823 175.328 -0.055 0.000 0.968 39 H CA 1.478 57.373 56.048 -0.255 0.000 1.220 39 H CB -1.436 28.142 29.762 -0.306 0.000 1.023 39 H HN 1.017 nan 8.280 nan 0.000 0.366 40 G N -1.590 107.287 108.800 0.127 0.000 2.238 40 G HA2 -0.227 3.734 3.960 0.000 0.000 0.217 40 G HA3 -0.227 3.734 3.960 0.000 0.000 0.217 40 G C -2.000 172.998 174.900 0.164 0.000 0.996 40 G CA -0.090 45.141 45.100 0.219 0.000 0.632 40 G HN 0.542 nan 8.290 nan 0.000 0.503 41 P HA 0.454 nan 4.420 nan 0.000 0.272 41 P C -0.411 176.866 177.300 -0.038 0.000 1.223 41 P CA -0.192 62.915 63.100 0.013 0.000 0.784 41 P CB 1.464 33.191 31.700 0.045 0.000 0.923 42 L N 3.485 124.647 121.223 -0.101 0.000 2.264 42 L HA 0.272 4.612 4.340 0.000 0.000 0.289 42 L C -0.642 176.116 176.870 -0.188 0.000 1.044 42 L CA -0.494 54.264 54.840 -0.136 0.000 0.807 42 L CB 0.963 42.921 42.059 -0.169 0.000 1.192 42 L HN 0.049 nan 8.230 nan 0.000 0.425 43 V N 6.331 126.133 119.914 -0.187 0.000 2.432 43 V HA 0.552 4.672 4.120 0.000 0.000 0.275 43 V C 0.051 175.956 176.094 -0.314 0.000 1.043 43 V CA -0.267 61.894 62.300 -0.231 0.000 0.925 43 V CB 1.398 33.112 31.823 -0.181 0.000 0.985 43 V HN 0.681 nan 8.190 nan 0.000 0.466 44 V N 1.262 120.912 119.914 -0.440 0.000 3.074 44 V HA 0.779 4.899 4.120 0.000 0.000 0.314 44 V C -1.016 174.877 176.094 -0.334 0.000 1.117 44 V CA -0.775 61.185 62.300 -0.567 0.000 1.014 44 V CB 2.401 33.394 31.823 -1.383 0.000 1.057 44 V HN 0.749 nan 8.190 nan 0.000 0.438 45 D N 1.004 121.292 120.400 -0.187 0.000 2.696 45 D HA 0.421 5.061 4.640 0.000 0.000 0.251 45 D C 0.403 176.762 176.300 0.098 0.000 1.188 45 D CA 0.374 54.353 54.000 -0.035 0.000 0.876 45 D CB 2.443 43.236 40.800 -0.011 0.000 1.334 45 D HN 0.989 nan 8.370 nan 0.000 0.540 46 T N -0.467 114.178 114.554 0.151 0.000 3.085 46 T HA 0.112 4.462 4.350 0.000 0.000 0.264 46 T C 0.877 175.690 174.700 0.189 0.000 1.019 46 T CA -0.098 62.158 62.100 0.260 0.000 0.910 46 T CB -0.293 68.812 68.868 0.395 0.000 1.059 46 T HN 0.398 nan 8.240 nan 0.000 0.542 47 T N 1.746 116.361 114.554 0.101 0.000 2.939 47 T HA 0.174 4.524 4.350 0.000 0.000 0.319 47 T C -0.959 173.745 174.700 0.007 0.000 1.082 47 T CA -0.758 61.358 62.100 0.027 0.000 1.133 47 T CB 0.534 69.401 68.868 -0.000 0.000 1.019 47 T HN 0.106 nan 8.240 nan 0.000 0.548 48 P HA 0.076 nan 4.420 nan 0.000 0.249 48 P C -0.536 176.541 177.300 -0.373 0.000 1.229 48 P CA 0.144 63.079 63.100 -0.274 0.000 0.788 48 P CB -0.019 31.452 31.700 -0.382 0.000 1.072 49 Y N 1.567 121.892 120.300 0.042 0.000 2.650 49 Y HA 0.177 4.727 4.550 0.000 0.000 0.343 49 Y C 1.572 177.488 175.900 0.025 0.000 1.078 49 Y CA -0.087 58.030 58.100 0.028 0.000 1.356 49 Y CB 0.058 38.557 38.460 0.065 0.000 1.204 49 Y HN -0.083 nan 8.280 nan 0.000 0.508 50 T N -1.507 113.057 114.554 0.016 0.000 3.186 50 T HA 0.586 4.936 4.350 0.000 0.000 0.257 50 T C 0.672 175.125 174.700 -0.412 0.000 1.029 50 T CA 0.091 62.161 62.100 -0.051 0.000 0.916 50 T CB -0.107 68.747 68.868 -0.023 0.000 1.041 50 T HN 0.645 nan 8.240 nan 0.000 0.562 51 G N 0.271 108.638 108.800 -0.720 0.000 2.550 51 G HA2 0.526 4.486 3.960 0.000 0.000 0.293 51 G HA3 0.526 4.486 3.960 0.000 0.000 0.293 51 G C -1.281 173.197 174.900 -0.702 0.000 1.402 51 G CA -1.308 43.153 45.100 -1.066 0.000 0.784 51 G HN 0.231 nan 8.290 nan 0.000 0.482 52 R N -0.494 119.846 120.500 -0.267 0.000 2.738 52 R HA 0.428 4.768 4.340 0.000 0.000 0.268 52 R C -0.248 176.078 176.300 0.043 0.000 1.062 52 R CA 0.187 56.341 56.100 0.090 0.000 1.158 52 R CB 0.570 31.007 30.300 0.227 0.000 1.046 52 R HN 0.294 nan 8.270 nan 0.000 0.493 53 S N 2.728 118.461 115.700 0.054 0.000 2.150 53 S HA 0.180 4.650 4.470 0.000 0.000 0.171 53 S C -1.932 172.660 174.600 -0.013 0.000 1.620 53 S CA -1.164 57.048 58.200 0.022 0.000 1.190 53 S CB 1.299 64.487 63.200 -0.019 0.000 1.102 53 S HN 0.487 nan 8.310 nan 0.000 0.464 54 P HA -0.140 nan 4.420 nan 0.000 0.216 54 P C 0.976 178.196 177.300 -0.133 0.000 1.150 54 P CA 1.174 64.230 63.100 -0.073 0.000 0.843 54 P CB 0.132 31.792 31.700 -0.066 0.000 0.787 55 K N -0.872 119.473 120.400 -0.091 0.000 2.442 55 K HA -0.053 4.267 4.320 0.000 0.000 0.198 55 K C 0.551 177.067 176.600 -0.140 0.000 1.042 55 K CA 0.845 57.068 56.287 -0.106 0.000 0.958 55 K CB -0.209 32.279 32.500 -0.020 0.000 0.766 55 K HN 0.257 nan 8.250 nan 0.000 0.474 56 D N 0.747 121.082 120.400 -0.109 0.000 2.462 56 D HA 0.009 4.649 4.640 0.000 0.000 0.221 56 D C -0.359 175.856 176.300 -0.142 0.000 1.173 56 D CA 0.093 54.102 54.000 0.014 0.000 0.831 56 D CB 0.539 41.396 40.800 0.096 0.000 1.001 56 D HN 0.049 nan 8.370 nan 0.000 0.499 57 K N 0.957 121.116 120.400 -0.401 0.000 2.211 57 K HA 0.404 4.724 4.320 0.000 0.000 0.275 57 K C -1.161 175.087 176.600 -0.587 0.000 1.024 57 K CA -0.224 55.849 56.287 -0.357 0.000 0.887 57 K CB 0.762 33.135 32.500 -0.212 0.000 1.084 57 K HN -0.275 nan 8.250 nan 0.000 0.463 58 F N 2.026 121.820 119.950 -0.260 0.000 2.603 58 F HA 0.479 5.006 4.527 0.000 0.000 0.317 58 F C -0.623 175.170 175.800 -0.012 0.000 1.066 58 F CA -1.113 56.844 58.000 -0.070 0.000 0.941 58 F CB 2.033 41.002 39.000 -0.051 0.000 1.291 58 F HN 0.034 nan 8.300 nan 0.000 0.472 59 V N 2.421 122.570 119.914 0.391 0.000 2.487 59 V HA 0.356 4.477 4.120 0.000 0.000 0.298 59 V C -0.548 175.828 176.094 0.469 0.000 1.028 59 V CA -1.013 61.483 62.300 0.326 0.000 0.860 59 V CB 1.804 33.817 31.823 0.317 0.000 0.991 59 V HN 0.523 nan 8.190 nan 0.000 0.427 60 V N 4.965 125.026 119.914 0.244 0.000 2.585 60 V HA 0.140 4.260 4.120 0.000 0.000 0.296 60 V C 0.915 177.199 176.094 0.318 0.000 1.035 60 V CA -0.091 62.338 62.300 0.214 0.000 1.084 60 V CB 0.425 32.179 31.823 -0.116 0.000 0.953 60 V HN 0.823 nan 8.190 nan 0.000 0.483 61 R N 3.983 124.612 120.500 0.215 0.000 2.612 61 R HA 0.201 4.542 4.340 0.000 0.000 0.273 61 R C -0.063 176.308 176.300 0.118 0.000 1.376 61 R CA -0.035 56.140 56.100 0.125 0.000 1.171 61 R CB -0.016 30.139 30.300 -0.243 0.000 1.151 61 R HN 0.782 nan 8.270 nan 0.000 0.560 62 E N 3.480 123.795 120.200 0.191 0.000 2.214 62 E HA 0.173 4.523 4.350 0.000 0.000 0.274 62 E C -1.862 174.819 176.600 0.134 0.000 0.977 62 E CA -2.248 54.225 56.400 0.122 0.000 0.827 62 E CB 1.741 31.499 29.700 0.097 0.000 1.130 62 E HN 0.279 nan 8.360 nan 0.000 0.394 63 P HA -0.211 nan 4.420 nan 0.000 0.216 63 P C 0.477 177.836 177.300 0.098 0.000 1.150 63 P CA 1.238 64.388 63.100 0.084 0.000 0.843 63 P CB 0.298 32.032 31.700 0.056 0.000 0.787 64 E N -0.889 119.369 120.200 0.097 0.000 2.110 64 E HA -0.124 4.226 4.350 0.000 0.000 0.193 64 E C 1.667 178.340 176.600 0.122 0.000 0.988 64 E CA 1.459 57.920 56.400 0.101 0.000 0.804 64 E CB -0.648 29.112 29.700 0.099 0.000 0.745 64 E HN 0.267 nan 8.360 nan 0.000 0.458 65 V N -2.681 117.321 119.914 0.147 0.000 3.432 65 V HA 0.240 4.360 4.120 0.000 0.000 0.298 65 V C 1.685 177.922 176.094 0.239 0.000 1.464 65 V CA 0.294 62.682 62.300 0.147 0.000 1.046 65 V CB 0.437 32.293 31.823 0.055 0.000 0.887 65 V HN 0.070 nan 8.190 nan 0.000 0.441 66 E N 2.507 122.890 120.200 0.305 0.000 2.097 66 E HA -0.166 4.184 4.350 0.000 0.000 0.196 66 E C 1.919 178.785 176.600 0.442 0.000 1.000 66 E CA 2.142 58.809 56.400 0.446 0.000 0.804 66 E CB -0.533 29.314 29.700 0.245 0.000 0.740 66 E HN 0.686 nan 8.360 nan 0.000 0.454 67 G N -0.330 108.618 108.800 0.247 0.000 3.088 67 G HA2 -0.095 3.865 3.960 0.000 0.000 0.212 67 G HA3 -0.095 3.865 3.960 0.000 0.000 0.212 67 G C 1.072 176.054 174.900 0.137 0.000 1.173 67 G CA 0.296 45.511 45.100 0.191 0.000 0.779 67 G HN 0.352 nan 8.290 nan 0.000 0.540 68 E N -0.505 119.763 120.200 0.114 0.000 2.391 68 E HA 0.119 4.469 4.350 0.000 0.000 0.206 68 E C 0.395 176.974 176.600 -0.035 0.000 0.851 68 E CA -0.390 56.038 56.400 0.048 0.000 1.059 68 E CB 0.301 30.043 29.700 0.070 0.000 1.065 68 E HN 0.066 nan 8.360 nan 0.000 0.512 69 I N 2.024 122.474 120.570 -0.200 0.000 2.634 69 I HA -0.062 4.108 4.170 0.000 0.000 0.284 69 I C 0.078 175.859 176.117 -0.560 0.000 1.124 69 I CA -0.059 60.910 61.300 -0.552 0.000 1.417 69 I CB 0.135 37.379 38.000 -1.260 0.000 1.396 69 I HN 0.319 nan 8.210 nan 0.000 0.571 70 W N 8.376 129.400 121.300 -0.460 0.000 1.836 70 W HA 0.253 4.913 4.660 0.000 0.000 0.449 70 W C -0.639 175.766 176.519 -0.189 0.000 0.787 70 W CA -1.719 55.505 57.345 -0.201 0.000 1.729 70 W CB -0.381 29.066 29.460 -0.023 0.000 1.802 70 W HN 0.365 nan 8.180 nan 0.000 0.257 71 W N 5.074 126.419 121.300 0.075 0.000 2.223 71 W HA 0.400 5.060 4.660 0.000 0.000 0.334 71 W C 0.997 177.378 176.519 -0.231 0.000 1.334 71 W CA 1.102 58.408 57.345 -0.065 0.000 1.246 71 W CB 0.548 30.021 29.460 0.022 0.000 1.184 71 W HN 0.618 nan 8.180 nan 0.000 0.563 72 G N 0.810 109.604 108.800 -0.010 0.000 2.404 72 G HA2 -0.099 3.861 3.960 0.000 0.000 0.253 72 G HA3 -0.099 3.861 3.960 0.000 0.000 0.253 72 G C 0.375 175.155 174.900 -0.200 0.000 1.253 72 G CA -0.090 44.911 45.100 -0.164 0.000 0.917 72 G HN 0.481 nan 8.290 nan 0.000 0.480 73 E N -0.143 119.906 120.200 -0.252 0.000 2.150 73 E HA -0.050 4.300 4.350 0.000 0.000 0.193 73 E C 2.212 178.644 176.600 -0.279 0.000 0.985 73 E CA 1.692 57.963 56.400 -0.215 0.000 0.814 73 E CB -0.149 29.451 29.700 -0.168 0.000 0.752 73 E HN 0.210 nan 8.360 nan 0.000 0.466 74 V N 1.759 121.420 119.914 -0.423 0.000 2.283 74 V HA -0.128 3.992 4.120 0.000 0.000 0.243 74 V C 0.792 176.711 176.094 -0.292 0.000 1.039 74 V CA 1.265 63.330 62.300 -0.392 0.000 1.016 74 V CB -0.432 31.056 31.823 -0.558 0.000 0.650 74 V HN 0.284 nan 8.190 nan 0.000 0.449 75 N N 1.793 120.314 118.700 -0.298 0.000 2.699 75 N HA 0.270 5.010 4.740 0.000 0.000 0.232 75 N C -0.631 174.955 175.510 0.125 0.000 1.027 75 N CA -0.023 52.969 53.050 -0.097 0.000 0.920 75 N CB 0.996 39.383 38.487 -0.166 0.000 1.148 75 N HN 0.573 nan 8.380 nan 0.000 0.509 76 Q N 2.250 122.084 119.800 0.056 0.000 2.288 76 Q HA 0.275 4.615 4.340 0.000 0.000 0.258 76 Q C -2.117 174.175 176.000 0.487 0.000 0.957 76 Q CA -1.565 54.328 55.803 0.149 0.000 0.919 76 Q CB 1.117 29.710 28.738 -0.241 0.000 1.185 76 Q HN 0.326 nan 8.270 nan 0.000 0.408 77 P HA 0.084 nan 4.420 nan 0.000 0.271 77 P C -1.154 176.407 177.300 0.435 0.000 1.218 77 P CA 0.029 63.231 63.100 0.171 0.000 0.780 77 P CB 0.551 31.954 31.700 -0.495 0.000 0.901 78 F N 1.514 121.576 119.950 0.186 0.000 2.561 78 F HA 0.524 5.051 4.527 0.000 0.000 0.313 78 F C -0.319 175.518 175.800 0.063 0.000 1.126 78 F CA -0.882 57.198 58.000 0.133 0.000 0.918 78 F CB 1.790 40.916 39.000 0.211 0.000 1.199 78 F HN 0.398 nan 8.300 nan 0.000 0.444 79 A N 7.641 130.268 122.820 -0.323 0.000 2.511 79 A HA 0.320 4.640 4.320 0.000 0.000 0.242 79 A C -1.720 175.834 177.584 -0.049 0.000 1.069 79 A CA -0.861 51.059 52.037 -0.195 0.000 0.763 79 A CB -0.277 18.563 19.000 -0.267 0.000 1.001 79 A HN 0.618 nan 8.150 nan 0.000 0.498 80 P HA -0.171 nan 4.420 nan 0.000 0.219 80 P C 0.570 177.935 177.300 0.110 0.000 1.146 80 P CA 1.400 64.559 63.100 0.100 0.000 0.808 80 P CB 0.260 31.991 31.700 0.052 0.000 0.779 81 E N 0.723 120.932 120.200 0.016 0.000 2.072 81 E HA -0.069 4.281 4.350 0.000 0.000 0.191 81 E C 2.344 178.935 176.600 -0.014 0.000 0.985 81 E CA 1.491 57.891 56.400 -0.000 0.000 0.801 81 E CB -1.266 28.410 29.700 -0.040 0.000 0.750 81 E HN 0.208 nan 8.360 nan 0.000 0.452 82 A N 0.293 123.051 122.820 -0.103 0.000 1.930 82 A HA -0.116 4.204 4.320 0.000 0.000 0.217 82 A C 2.041 179.678 177.584 0.088 0.000 1.175 82 A CA 0.998 52.934 52.037 -0.168 0.000 0.627 82 A CB -0.703 17.912 19.000 -0.640 0.000 0.815 82 A HN 0.314 nan 8.150 nan 0.000 0.443 83 F N 0.968 120.993 119.950 0.125 0.000 2.113 83 F HA -0.121 4.406 4.527 0.000 0.000 0.297 83 F C 2.202 178.070 175.800 0.114 0.000 1.103 83 F CA 2.124 60.268 58.000 0.241 0.000 1.248 83 F CB -0.185 38.976 39.000 0.268 0.000 0.999 83 F HN 0.327 nan 8.300 nan 0.000 0.475 84 E N 0.888 121.183 120.200 0.160 0.000 2.058 84 E HA -0.183 4.167 4.350 0.000 0.000 0.194 84 E C 2.184 178.786 176.600 0.004 0.000 0.997 84 E CA 1.708 58.155 56.400 0.079 0.000 0.801 84 E CB -0.787 28.979 29.700 0.110 0.000 0.746 84 E HN 0.384 nan 8.360 nan 0.000 0.450 85 A N 0.698 123.510 122.820 -0.013 0.000 1.873 85 A HA -0.191 4.129 4.320 0.000 0.000 0.218 85 A C 2.289 179.823 177.584 -0.084 0.000 1.193 85 A CA 1.911 53.927 52.037 -0.035 0.000 0.629 85 A CB -1.117 17.860 19.000 -0.038 0.000 0.826 85 A HN 0.413 nan 8.150 nan 0.000 0.447 86 L N -1.766 119.366 121.223 -0.152 0.000 2.017 86 L HA -0.152 4.188 4.340 0.000 0.000 0.208 86 L C 2.322 178.984 176.870 -0.347 0.000 1.073 86 L CA 2.515 57.199 54.840 -0.260 0.000 0.745 86 L CB -1.056 40.754 42.059 -0.415 0.000 0.894 86 L HN 0.520 nan 8.230 nan 0.000 0.432 87 Y N 0.004 119.979 120.300 -0.542 0.000 2.114 87 Y HA -0.318 4.232 4.550 0.000 0.000 0.282 87 Y C 2.590 178.315 175.900 -0.290 0.000 1.165 87 Y CA 2.194 59.983 58.100 -0.518 0.000 1.148 87 Y CB -0.252 37.841 38.460 -0.611 0.000 0.972 87 Y HN 0.321 nan 8.280 nan 0.000 0.504 88 Q N 0.405 120.123 119.800 -0.136 0.000 2.135 88 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 88 Q C 2.350 178.259 176.000 -0.153 0.000 0.981 88 Q CA 1.825 57.553 55.803 -0.125 0.000 0.856 88 Q CB -0.422 28.313 28.738 -0.005 0.000 0.902 88 Q HN 0.567 nan 8.270 nan 0.000 0.425 89 R N -0.396 120.026 120.500 -0.130 0.000 2.096 89 R HA -0.068 4.273 4.340 0.000 0.000 0.235 89 R C 2.378 178.646 176.300 -0.054 0.000 1.127 89 R CA 1.176 57.269 56.100 -0.010 0.000 0.968 89 R CB -0.212 30.153 30.300 0.108 0.000 0.861 89 R HN 0.066 nan 8.270 nan 0.000 0.440 90 V N 0.899 120.545 119.914 -0.448 0.000 2.358 90 V HA -0.196 3.924 4.120 0.000 0.000 0.246 90 V C 2.414 178.349 176.094 -0.266 0.000 1.047 90 V CA 1.778 63.722 62.300 -0.594 0.000 1.035 90 V CB -0.359 30.956 31.823 -0.846 0.000 0.658 90 V HN 0.299 nan 8.190 nan 0.000 0.452 91 V N -1.554 118.111 119.914 -0.415 0.000 2.626 91 V HA -0.257 3.864 4.120 0.000 0.000 0.252 91 V C 2.088 178.108 176.094 -0.123 0.000 1.067 91 V CA 1.786 63.897 62.300 -0.316 0.000 1.081 91 V CB -0.827 30.722 31.823 -0.457 0.000 0.686 91 V HN 0.564 nan 8.190 nan 0.000 0.468 92 Q N -0.612 119.156 119.800 -0.053 0.000 2.083 92 Q HA -0.128 4.212 4.340 0.000 0.000 0.198 92 Q C 2.166 178.213 176.000 0.077 0.000 0.969 92 Q CA 2.002 57.822 55.803 0.030 0.000 0.838 92 Q CB -0.405 28.366 28.738 0.056 0.000 0.900 92 Q HN 0.837 nan 8.270 nan 0.000 0.436 93 Y N 1.406 121.726 120.300 0.034 0.000 2.145 93 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 93 Y C 1.792 177.718 175.900 0.044 0.000 1.145 93 Y CA 1.422 59.580 58.100 0.096 0.000 1.148 93 Y CB -0.257 38.382 38.460 0.298 0.000 0.981 93 Y HN -0.008 nan 8.280 nan 0.000 0.507 94 L N -0.622 120.577 121.223 -0.040 0.000 2.131 94 L HA -0.217 4.123 4.340 0.000 0.000 0.210 94 L C 2.462 179.238 176.870 -0.157 0.000 1.092 94 L CA 1.416 56.167 54.840 -0.148 0.000 0.759 94 L CB -0.668 41.367 42.059 -0.040 0.000 0.903 94 L HN 0.168 nan 8.230 nan 0.000 0.435 95 S N -0.484 115.153 115.700 -0.105 0.000 2.419 95 S HA -0.177 4.293 4.470 0.000 0.000 0.233 95 S C 1.689 176.238 174.600 -0.086 0.000 1.016 95 S CA 1.052 59.208 58.200 -0.073 0.000 0.974 95 S CB -0.145 63.045 63.200 -0.015 0.000 0.786 95 S HN 0.341 nan 8.310 nan 0.000 0.492 96 E N 0.869 120.991 120.200 -0.129 0.000 2.511 96 E HA 0.039 4.389 4.350 0.000 0.000 0.196 96 E C 0.840 177.350 176.600 -0.149 0.000 1.066 96 E CA 0.132 56.454 56.400 -0.129 0.000 0.871 96 E CB 0.206 29.823 29.700 -0.139 0.000 0.863 96 E HN 0.557 nan 8.360 nan 0.000 0.520 97 R N -1.070 119.326 120.500 -0.173 0.000 2.869 97 R HA 0.402 4.742 4.340 0.000 0.000 0.263 97 R C -1.016 175.236 176.300 -0.080 0.000 1.066 97 R CA -0.905 55.117 56.100 -0.129 0.000 0.960 97 R CB 0.486 30.680 30.300 -0.178 0.000 1.221 97 R HN -0.276 nan 8.270 nan 0.000 0.474 98 D N 1.030 121.420 120.400 -0.017 0.000 2.488 98 D HA 0.195 4.835 4.640 0.000 0.000 0.238 98 D C -0.271 176.024 176.300 -0.009 0.000 1.138 98 D CA 0.464 54.464 54.000 0.000 0.000 0.873 98 D CB 0.611 41.522 40.800 0.186 0.000 1.183 98 D HN 0.265 nan 8.370 nan 0.000 0.458 99 L N 2.010 123.140 121.223 -0.155 0.000 2.354 99 L HA 0.425 4.765 4.340 0.000 0.000 0.269 99 L C -0.943 175.759 176.870 -0.280 0.000 1.005 99 L CA -1.022 53.746 54.840 -0.119 0.000 0.819 99 L CB 1.345 43.310 42.059 -0.156 0.000 1.311 99 L HN 0.288 nan 8.230 nan 0.000 0.423 100 Y N 1.226 121.538 120.300 0.021 0.000 2.350 100 Y HA 0.586 5.136 4.550 0.000 0.000 0.338 100 Y C -0.218 175.589 175.900 -0.155 0.000 0.961 100 Y CA -0.827 57.278 58.100 0.007 0.000 1.100 100 Y CB 2.138 40.638 38.460 0.066 0.000 1.179 100 Y HN 0.095 nan 8.280 nan 0.000 0.454 101 V N 3.838 123.639 119.914 -0.188 0.000 2.604 101 V HA 0.517 4.638 4.120 0.000 0.000 0.305 101 V C -0.717 175.294 176.094 -0.139 0.000 1.043 101 V CA -0.948 61.154 62.300 -0.329 0.000 0.888 101 V CB 1.877 33.117 31.823 -0.970 0.000 0.995 101 V HN 0.596 nan 8.190 nan 0.000 0.429 102 Q N 2.176 121.914 119.800 -0.103 0.000 2.274 102 Q HA 0.414 4.754 4.340 0.000 0.000 0.268 102 Q C -1.707 174.188 176.000 -0.174 0.000 1.015 102 Q CA -0.608 55.150 55.803 -0.075 0.000 0.775 102 Q CB 2.702 31.426 28.738 -0.023 0.000 1.256 102 Q HN 0.696 nan 8.270 nan 0.000 0.442 103 D N 3.563 123.767 120.400 -0.328 0.000 2.313 103 D HA 0.518 5.158 4.640 0.000 0.000 0.239 103 D C 0.014 175.943 176.300 -0.619 0.000 1.142 103 D CA 0.036 53.506 54.000 -0.883 0.000 0.847 103 D CB 1.104 40.922 40.800 -1.636 0.000 1.082 103 D HN 0.313 nan 8.370 nan 0.000 0.480 104 L N 1.448 122.451 121.223 -0.366 0.000 2.301 104 L HA 0.544 4.884 4.340 0.000 0.000 0.249 104 L C -1.113 175.680 176.870 -0.128 0.000 1.069 104 L CA -1.090 53.689 54.840 -0.101 0.000 0.865 104 L CB 1.392 43.469 42.059 0.031 0.000 1.467 104 L HN 0.197 nan 8.230 nan 0.000 0.419 105 Y N -0.191 120.261 120.300 0.253 0.000 2.512 105 Y HA 0.718 5.268 4.550 0.000 0.000 0.348 105 Y C -0.166 175.860 175.900 0.210 0.000 0.990 105 Y CA -0.856 57.383 58.100 0.230 0.000 1.033 105 Y CB 2.263 40.920 38.460 0.328 0.000 1.259 105 Y HN 0.481 nan 8.280 nan 0.000 0.461 106 A N 1.821 124.815 122.820 0.290 0.000 2.287 106 A HA 0.777 5.097 4.320 0.000 0.000 0.317 106 A C -0.010 177.749 177.584 0.291 0.000 1.220 106 A CA -0.150 52.041 52.037 0.258 0.000 0.835 106 A CB 0.272 19.293 19.000 0.035 0.000 1.180 106 A HN 1.499 nan 8.150 nan 0.000 0.500 107 G N 0.626 109.684 108.800 0.429 0.000 3.448 107 G HA2 0.365 4.325 3.960 0.000 0.000 0.685 107 G HA3 0.365 4.325 3.960 0.000 0.000 0.685 107 G C 0.418 175.597 174.900 0.464 0.000 1.151 107 G CA -0.123 45.307 45.100 0.550 0.000 1.023 107 G HN 1.919 nan 8.290 nan 0.000 0.499 108 A N 1.731 124.848 122.820 0.495 0.000 2.067 108 A HA 0.286 4.606 4.320 0.000 0.000 0.217 108 A C 1.201 178.929 177.584 0.240 0.000 1.156 108 A CA 1.605 53.837 52.037 0.326 0.000 0.683 108 A CB 0.098 19.248 19.000 0.249 0.000 0.808 108 A HN 0.830 nan 8.150 nan 0.000 0.455 109 D N -0.054 120.325 120.400 -0.035 0.000 2.336 109 D HA 0.104 4.744 4.640 0.000 0.000 0.249 109 D C 1.164 177.405 176.300 -0.097 0.000 1.213 109 D CA -0.276 53.640 54.000 -0.140 0.000 0.870 109 D CB 0.519 41.038 40.800 -0.468 0.000 1.076 109 D HN 0.286 nan 8.370 nan 0.000 0.483 110 R N 3.807 124.335 120.500 0.046 0.000 2.170 110 R HA -0.181 4.159 4.340 0.000 0.000 0.242 110 R C 2.002 178.116 176.300 -0.310 0.000 1.145 110 R CA 1.185 57.179 56.100 -0.175 0.000 0.984 110 R CB 0.067 30.323 30.300 -0.073 0.000 0.869 110 R HN 0.420 nan 8.270 nan 0.000 0.455 111 R N -0.748 119.552 120.500 -0.333 0.000 2.148 111 R HA -0.152 4.188 4.340 0.000 0.000 0.227 111 R C 0.569 176.425 176.300 -0.740 0.000 1.103 111 R CA 1.494 57.260 56.100 -0.557 0.000 0.983 111 R CB 0.092 29.964 30.300 -0.715 0.000 0.874 111 R HN 0.356 nan 8.270 nan 0.000 0.451 112 Y N 0.135 120.301 120.300 -0.223 0.000 2.500 112 Y HA 0.212 4.762 4.550 0.000 0.000 0.246 112 Y C -0.013 175.821 175.900 -0.110 0.000 1.146 112 Y CA -0.791 57.223 58.100 -0.144 0.000 1.230 112 Y CB 0.272 38.663 38.460 -0.115 0.000 1.214 112 Y HN -0.038 nan 8.280 nan 0.000 0.526 113 R N 1.320 121.772 120.500 -0.081 0.000 2.638 113 R HA 0.159 4.500 4.340 0.000 0.000 0.268 113 R C -0.762 175.579 176.300 0.067 0.000 1.006 113 R CA -0.220 55.865 56.100 -0.025 0.000 1.088 113 R CB 0.447 30.555 30.300 -0.319 0.000 0.950 113 R HN 0.170 nan 8.270 nan 0.000 0.419 114 L N 2.523 123.843 121.223 0.162 0.000 2.305 114 L HA 0.475 4.815 4.340 0.000 0.000 0.284 114 L C -0.682 176.292 176.870 0.174 0.000 1.013 114 L CA -0.471 54.447 54.840 0.130 0.000 0.819 114 L CB 1.627 43.720 42.059 0.057 0.000 1.227 114 L HN 0.890 nan 8.230 nan 0.000 0.417 115 A N 5.418 128.269 122.820 0.052 0.000 2.396 115 A HA 0.578 4.898 4.320 0.000 0.000 0.279 115 A C -0.609 176.933 177.584 -0.069 0.000 1.165 115 A CA -0.264 51.611 52.037 -0.270 0.000 0.824 115 A CB -0.087 18.494 19.000 -0.698 0.000 1.100 115 A HN 0.572 nan 8.150 nan 0.000 0.516 116 V N 4.225 124.154 119.914 0.025 0.000 2.409 116 V HA 0.448 4.568 4.120 0.000 0.000 0.291 116 V C 0.322 176.474 176.094 0.096 0.000 1.020 116 V CA -0.620 61.694 62.300 0.024 0.000 0.848 116 V CB 1.444 33.135 31.823 -0.219 0.000 0.990 116 V HN 0.967 nan 8.190 nan 0.000 0.430 117 R N 3.930 124.514 120.500 0.139 0.000 2.294 117 R HA 0.708 5.048 4.340 0.000 0.000 0.319 117 R C -1.489 174.821 176.300 0.017 0.000 0.984 117 R CA -0.345 55.809 56.100 0.090 0.000 0.861 117 R CB 1.604 32.015 30.300 0.185 0.000 1.104 117 R HN 0.526 nan 8.270 nan 0.000 0.451 118 V N 5.630 125.526 119.914 -0.031 0.000 2.398 118 V HA 0.361 4.481 4.120 0.000 0.000 0.286 118 V C -0.525 175.549 176.094 -0.033 0.000 1.026 118 V CA -0.720 61.568 62.300 -0.019 0.000 0.868 118 V CB 1.740 33.555 31.823 -0.013 0.000 0.982 118 V HN 0.535 nan 8.190 nan 0.000 0.443 119 V N 4.235 124.145 119.914 -0.007 0.000 2.378 119 V HA 0.679 4.799 4.120 0.000 0.000 0.288 119 V C 0.026 176.153 176.094 0.055 0.000 1.016 119 V CA -0.149 62.135 62.300 -0.026 0.000 0.840 119 V CB 1.736 33.530 31.823 -0.049 0.000 0.994 119 V HN 0.958 nan 8.190 nan 0.000 0.431 120 T N 2.039 116.651 114.554 0.098 0.000 2.883 120 T HA 0.393 4.743 4.350 0.000 0.000 0.301 120 T C 0.645 175.490 174.700 0.241 0.000 1.158 120 T CA -0.165 62.044 62.100 0.181 0.000 1.007 120 T CB 2.187 71.184 68.868 0.215 0.000 1.186 120 T HN 0.871 nan 8.240 nan 0.000 0.499 121 E N 0.899 121.240 120.200 0.235 0.000 2.447 121 E HA 0.219 4.569 4.350 0.000 0.000 0.195 121 E C 0.475 177.279 176.600 0.341 0.000 1.028 121 E CA -0.196 56.377 56.400 0.289 0.000 0.876 121 E CB 0.332 30.179 29.700 0.245 0.000 0.885 121 E HN 0.244 nan 8.360 nan 0.000 0.500 122 S N 1.400 117.245 115.700 0.240 0.000 2.438 122 S HA 0.252 4.722 4.470 0.000 0.000 0.316 122 S C -1.988 172.525 174.600 -0.145 0.000 1.084 122 S CA -2.043 56.245 58.200 0.147 0.000 1.107 122 S CB 1.275 64.620 63.200 0.241 0.000 0.981 122 S HN -0.159 nan 8.310 nan 0.000 0.466 123 P HA -0.103 nan 4.420 nan 0.000 0.215 123 P C 1.610 178.781 177.300 -0.215 0.000 1.157 123 P CA 1.165 63.839 63.100 -0.711 0.000 0.874 123 P CB -0.165 31.209 31.700 -0.543 0.000 0.790 124 W N -0.486 120.715 121.300 -0.165 0.000 2.425 124 W HA -0.136 4.524 4.660 0.000 0.000 0.277 124 W C 1.109 177.534 176.519 -0.156 0.000 1.231 124 W CA 0.835 58.081 57.345 -0.165 0.000 1.248 124 W CB -1.605 27.746 29.460 -0.182 0.000 1.117 124 W HN 0.136 nan 8.180 nan 0.000 0.568 125 H N 1.242 119.993 119.070 -0.532 0.000 2.462 125 H HA 0.080 4.636 4.556 0.000 0.000 0.292 125 H C 2.651 177.866 175.328 -0.189 0.000 1.049 125 H CA 2.171 57.861 56.048 -0.597 0.000 1.334 125 H CB -0.279 29.051 29.762 -0.721 0.000 1.404 125 H HN 0.212 nan 8.280 nan 0.000 0.544 126 A N 0.665 123.459 122.820 -0.044 0.000 1.930 126 A HA -0.110 4.210 4.320 0.000 0.000 0.217 126 A C 2.157 179.746 177.584 0.009 0.000 1.175 126 A CA 1.221 53.252 52.037 -0.010 0.000 0.627 126 A CB -0.573 18.409 19.000 -0.030 0.000 0.815 126 A HN 0.356 nan 8.150 nan 0.000 0.443 127 L N -1.308 119.924 121.223 0.015 0.000 2.056 127 L HA -0.052 4.288 4.340 0.000 0.000 0.207 127 L C 2.163 179.055 176.870 0.035 0.000 1.078 127 L CA 2.190 57.044 54.840 0.022 0.000 0.749 127 L CB -0.829 41.251 42.059 0.034 0.000 0.901 127 L HN 0.447 nan 8.230 nan 0.000 0.433 128 F N 0.443 120.375 119.950 -0.031 0.000 2.095 128 F HA -0.231 4.296 4.527 0.000 0.000 0.298 128 F C 2.286 177.994 175.800 -0.153 0.000 1.104 128 F CA 1.954 59.906 58.000 -0.080 0.000 1.232 128 F CB -0.515 38.433 39.000 -0.086 0.000 0.987 128 F HN 0.148 nan 8.300 nan 0.000 0.475 129 A N 0.592 123.344 122.820 -0.113 0.000 1.902 129 A HA -0.227 4.093 4.320 0.000 0.000 0.217 129 A C 2.359 179.886 177.584 -0.095 0.000 1.181 129 A CA 1.781 53.767 52.037 -0.085 0.000 0.623 129 A CB -0.931 18.149 19.000 0.134 0.000 0.818 129 A HN 0.510 nan 8.150 nan 0.000 0.443 130 R N -0.466 119.989 120.500 -0.074 0.000 2.096 130 R HA -0.150 4.190 4.340 0.000 0.000 0.235 130 R C 1.765 177.982 176.300 -0.139 0.000 1.127 130 R CA 1.678 57.747 56.100 -0.052 0.000 0.968 130 R CB -0.230 30.054 30.300 -0.026 0.000 0.861 130 R HN 0.540 nan 8.270 nan 0.000 0.440 131 N N 0.365 118.912 118.700 -0.255 0.000 2.135 131 N HA -0.163 4.577 4.740 0.000 0.000 0.186 131 N C 1.612 176.846 175.510 -0.461 0.000 1.027 131 N CA 1.316 54.174 53.050 -0.320 0.000 0.849 131 N CB -0.281 38.001 38.487 -0.342 0.000 1.002 131 N HN 0.136 nan 8.380 nan 0.000 0.425 132 M N -0.304 118.825 119.600 -0.785 0.000 2.117 132 M HA -0.001 4.479 4.480 0.000 0.000 0.262 132 M C 0.109 175.846 176.300 -0.939 0.000 1.065 132 M CA 1.367 56.023 55.300 -1.074 0.000 1.114 132 M CB -0.116 31.423 32.600 -1.769 0.000 1.361 132 M HN -0.026 nan 8.290 nan 0.000 0.408 133 F N -1.278 118.544 119.950 -0.214 0.000 2.476 133 F HA 0.466 4.994 4.527 0.000 0.000 0.358 133 F C 0.080 175.881 175.800 0.001 0.000 1.091 133 F CA -1.145 56.814 58.000 -0.069 0.000 1.131 133 F CB 0.281 39.264 39.000 -0.029 0.000 1.653 133 F HN -0.342 nan 8.300 nan 0.000 0.518 134 I N 1.858 122.644 120.570 0.360 0.000 2.339 134 I HA 0.237 4.407 4.170 0.000 0.000 0.290 134 I C -0.773 175.548 176.117 0.340 0.000 0.994 134 I CA -0.454 61.017 61.300 0.285 0.000 1.191 134 I CB 1.113 39.316 38.000 0.339 0.000 1.343 134 I HN 0.196 nan 8.210 nan 0.000 0.458 135 L N 8.128 129.477 121.223 0.211 0.000 2.456 135 L HA 0.098 4.438 4.340 0.000 0.000 0.272 135 L C -1.289 175.795 176.870 0.356 0.000 1.189 135 L CA -1.161 53.810 54.840 0.218 0.000 0.846 135 L CB 0.407 42.538 42.059 0.120 0.000 1.111 135 L HN 0.367 nan 8.230 nan 0.000 0.475 136 P HA -0.200 nan 4.420 nan 0.000 0.217 136 P C 1.242 178.782 177.300 0.400 0.000 1.148 136 P CA 1.230 64.691 63.100 0.602 0.000 0.828 136 P CB -0.015 31.969 31.700 0.472 0.000 0.783 137 R N 0.062 120.702 120.500 0.233 0.000 2.241 137 R HA -0.056 4.284 4.340 0.000 0.000 0.224 137 R C 1.806 178.158 176.300 0.086 0.000 1.101 137 R CA 1.022 57.210 56.100 0.147 0.000 0.995 137 R CB -0.701 29.659 30.300 0.100 0.000 0.870 137 R HN 0.177 nan 8.270 nan 0.000 0.463 138 R N 0.112 120.629 120.500 0.029 0.000 2.148 138 R HA -0.044 4.296 4.340 0.000 0.000 0.227 138 R C 0.876 177.004 176.300 -0.287 0.000 1.103 138 R CA 1.052 57.048 56.100 -0.174 0.000 0.983 138 R CB -0.157 29.949 30.300 -0.322 0.000 0.874 138 R HN 0.303 nan 8.270 nan 0.000 0.451 139 F N 0.268 120.225 119.950 0.013 0.000 2.692 139 F HA 0.283 4.810 4.527 0.000 0.000 0.303 139 F C 1.251 177.046 175.800 -0.008 0.000 1.114 139 F CA 0.257 58.238 58.000 -0.031 0.000 1.361 139 F CB 0.607 39.538 39.000 -0.115 0.000 1.063 139 F HN 0.106 nan 8.300 nan 0.000 0.550 148 F N 3.310 123.279 119.950 0.032 0.000 2.472 148 F HA 0.529 5.056 4.527 0.000 0.000 0.364 148 F C -0.179 175.634 175.800 0.021 0.000 1.090 148 F CA 0.328 58.351 58.000 0.037 0.000 1.188 148 F CB 0.906 39.923 39.000 0.029 0.000 1.105 148 F HN 0.346 nan 8.300 nan 0.000 0.536 149 V N 8.550 128.188 119.914 -0.461 0.000 2.326 149 V HA 0.284 4.404 4.120 0.000 0.000 0.281 149 V C -2.085 173.695 176.094 -0.523 0.000 1.015 149 V CA -1.851 60.264 62.300 -0.310 0.000 0.823 149 V CB 1.142 32.861 31.823 -0.172 0.000 1.009 149 V HN 0.658 nan 8.190 nan 0.000 0.436 150 P HA 0.147 nan 4.420 nan 0.000 0.264 150 P C 0.919 178.154 177.300 -0.108 0.000 1.193 150 P CA 0.310 63.320 63.100 -0.151 0.000 0.763 150 P CB 0.916 32.674 31.700 0.097 0.000 0.810 151 G N 1.261 110.024 108.800 -0.062 0.000 2.833 151 G HA2 0.187 4.147 3.960 0.000 0.000 0.210 151 G HA3 0.187 4.147 3.960 0.000 0.000 0.210 151 G C -0.332 174.657 174.900 0.149 0.000 1.139 151 G CA 0.303 45.422 45.100 0.032 0.000 0.771 151 G HN 0.436 nan 8.290 nan 0.000 0.535 152 F N -0.352 119.582 119.950 -0.028 0.000 2.688 152 F HA 0.485 5.012 4.527 0.000 0.000 0.308 152 F C -1.160 174.630 175.800 -0.016 0.000 1.117 152 F CA -0.602 57.384 58.000 -0.023 0.000 0.976 152 F CB 2.051 41.032 39.000 -0.033 0.000 1.291 152 F HN -0.172 nan 8.300 nan 0.000 0.439 153 T N 3.171 117.799 114.554 0.123 0.000 2.881 153 T HA 0.587 4.937 4.350 0.000 0.000 0.290 153 T C -1.365 173.427 174.700 0.153 0.000 1.000 153 T CA -0.624 61.545 62.100 0.115 0.000 0.978 153 T CB 1.887 70.791 68.868 0.059 0.000 0.997 153 T HN 0.288 nan 8.240 nan 0.000 0.443 154 V N 3.631 123.616 119.914 0.118 0.000 2.350 154 V HA 0.368 4.488 4.120 0.000 0.000 0.276 154 V C -0.091 176.073 176.094 0.116 0.000 1.028 154 V CA -0.674 61.697 62.300 0.118 0.000 0.860 154 V CB 1.474 33.336 31.823 0.065 0.000 0.990 154 V HN 0.726 nan 8.190 nan 0.000 0.453 155 V N 5.351 125.356 119.914 0.150 0.000 2.318 155 V HA 0.307 4.427 4.120 0.000 0.000 0.271 155 V C 0.074 176.241 176.094 0.122 0.000 1.030 155 V CA -0.476 61.898 62.300 0.124 0.000 0.844 155 V CB 0.704 32.620 31.823 0.155 0.000 1.015 155 V HN 0.848 nan 8.190 nan 0.000 0.460 156 H N 4.897 123.956 119.070 -0.019 0.000 2.595 156 H HA 0.641 5.197 4.556 0.000 0.000 0.313 156 H C -0.353 174.945 175.328 -0.050 0.000 1.023 156 H CA -0.398 55.611 56.048 -0.065 0.000 1.218 156 H CB 1.584 31.282 29.762 -0.106 0.000 1.403 156 H HN 0.675 nan 8.280 nan 0.000 0.477 157 A N 7.897 130.530 122.820 -0.312 0.000 3.159 157 A HA 0.268 4.589 4.320 0.000 0.000 0.330 157 A C -2.006 175.421 177.584 -0.262 0.000 1.032 157 A CA -1.235 50.715 52.037 -0.146 0.000 0.841 157 A CB 0.501 19.507 19.000 0.010 0.000 1.093 157 A HN 0.576 nan 8.150 nan 0.000 0.478 158 P HA -0.211 nan 4.420 nan 0.000 0.218 158 P C 0.739 177.862 177.300 -0.296 0.000 1.148 158 P CA 1.499 64.287 63.100 -0.521 0.000 0.822 158 P CB -0.008 31.236 31.700 -0.759 0.000 0.784 159 Y N -1.868 118.418 120.300 -0.024 0.000 2.544 159 Y HA 0.097 4.647 4.550 0.000 0.000 0.286 159 Y C 1.399 177.243 175.900 -0.094 0.000 1.141 159 Y CA -0.300 57.821 58.100 0.035 0.000 1.299 159 Y CB -0.603 37.957 38.460 0.167 0.000 1.030 159 Y HN -0.157 nan 8.280 nan 0.000 0.543 160 F N 2.525 122.309 119.950 -0.276 0.000 2.506 160 F HA 0.184 4.711 4.527 0.000 0.000 0.371 160 F C -0.070 175.564 175.800 -0.278 0.000 1.078 160 F CA -0.964 56.700 58.000 -0.559 0.000 1.195 160 F CB 0.431 39.016 39.000 -0.691 0.000 1.099 160 F HN -0.091 nan 8.300 nan 0.000 0.548 161 Q N 5.934 125.458 119.800 -0.460 0.000 2.303 161 Q HA 0.461 4.801 4.340 0.000 0.000 0.257 161 Q C -0.209 175.675 176.000 -0.193 0.000 0.941 161 Q CA -0.557 55.121 55.803 -0.208 0.000 0.931 161 Q CB 1.479 30.105 28.738 -0.186 0.000 1.215 161 Q HN 0.790 nan 8.270 nan 0.000 0.437 162 A N 2.530 125.392 122.820 0.069 0.000 2.371 162 A HA 0.459 4.779 4.320 0.000 0.000 0.257 162 A C -0.164 177.429 177.584 0.015 0.000 1.089 162 A CA -0.444 51.660 52.037 0.111 0.000 0.794 162 A CB 0.663 19.724 19.000 0.102 0.000 1.029 162 A HN 0.474 nan 8.150 nan 0.000 0.488 163 V N 5.231 125.146 119.914 0.002 0.000 2.326 163 V HA 0.205 4.325 4.120 0.000 0.000 0.281 163 V C -1.684 174.416 176.094 0.010 0.000 1.015 163 V CA -0.990 61.305 62.300 -0.009 0.000 0.823 163 V CB 1.225 33.027 31.823 -0.035 0.000 1.009 163 V HN 0.801 nan 8.190 nan 0.000 0.436 164 P HA -0.256 nan 4.420 nan 0.000 0.216 164 P C 1.629 178.944 177.300 0.024 0.000 1.167 164 P CA 1.553 64.677 63.100 0.041 0.000 0.914 164 P CB 0.439 32.172 31.700 0.055 0.000 0.793 165 E N -0.965 119.243 120.200 0.014 0.000 2.118 165 E HA -0.257 4.093 4.350 0.000 0.000 0.195 165 E C 2.257 178.854 176.600 -0.005 0.000 0.992 165 E CA 1.014 57.417 56.400 0.004 0.000 0.804 165 E CB -0.120 29.581 29.700 0.002 0.000 0.741 165 E HN 0.034 nan 8.360 nan 0.000 0.458 166 R N -0.259 120.237 120.500 -0.008 0.000 2.128 166 R HA -0.054 4.286 4.340 0.000 0.000 0.211 166 R C 0.919 177.209 176.300 -0.017 0.000 1.067 166 R CA 1.303 57.395 56.100 -0.014 0.000 1.010 166 R CB 0.311 30.602 30.300 -0.015 0.000 0.922 166 R HN 0.095 nan 8.270 nan 0.000 0.457 167 D N -0.942 119.450 120.400 -0.012 0.000 2.366 167 D HA 0.129 4.769 4.640 0.000 0.000 0.205 167 D C 0.924 177.224 176.300 -0.000 0.000 1.022 167 D CA 1.032 55.018 54.000 -0.023 0.000 0.868 167 D CB 0.760 41.536 40.800 -0.041 0.000 0.953 167 D HN 0.479 nan 8.370 nan 0.000 0.514 168 G N 1.463 110.267 108.800 0.008 0.000 2.143 168 G HA2 -0.273 3.688 3.960 0.000 0.000 0.249 168 G HA3 -0.273 3.688 3.960 0.000 0.000 0.249 168 G C 0.682 175.659 174.900 0.128 0.000 0.981 168 G CA 0.859 45.966 45.100 0.012 0.000 0.665 168 G HN 0.483 nan 8.290 nan 0.000 0.528 169 T N -3.107 111.512 114.554 0.108 0.000 2.810 169 T HA 0.610 4.961 4.350 0.000 0.000 0.277 169 T C 1.311 176.116 174.700 0.175 0.000 0.973 169 T CA 0.270 62.436 62.100 0.110 0.000 0.949 169 T CB 1.847 70.732 68.868 0.028 0.000 1.075 169 T HN 0.268 nan 8.240 nan 0.000 0.537 170 R N -0.144 120.518 120.500 0.270 0.000 2.100 170 R HA 0.113 4.453 4.340 0.000 0.000 0.220 170 R C 0.888 177.293 176.300 0.173 0.000 1.091 170 R CA 0.982 57.231 56.100 0.249 0.000 0.986 170 R CB -0.062 30.431 30.300 0.321 0.000 0.888 170 R HN 0.867 nan 8.270 nan 0.000 0.444 171 S N -1.512 114.292 115.700 0.173 0.000 2.973 171 S HA 0.058 4.528 4.470 0.000 0.000 0.317 171 S C 0.591 175.260 174.600 0.116 0.000 1.196 171 S CA -0.586 57.694 58.200 0.134 0.000 0.894 171 S CB 0.928 64.213 63.200 0.143 0.000 1.292 171 S HN 0.304 nan 8.310 nan 0.000 0.614 172 E N -0.043 120.220 120.200 0.105 0.000 2.274 172 E HA 0.091 4.441 4.350 0.000 0.000 0.194 172 E C 0.092 176.727 176.600 0.058 0.000 0.996 172 E CA 0.656 57.104 56.400 0.080 0.000 0.840 172 E CB -0.255 29.505 29.700 0.099 0.000 0.772 172 E HN 0.302 nan 8.360 nan 0.000 0.491 173 V N 1.354 121.283 119.914 0.025 0.000 2.567 173 V HA 0.383 4.503 4.120 0.000 0.000 0.289 173 V C -0.782 175.394 176.094 0.136 0.000 1.049 173 V CA -0.497 61.775 62.300 -0.047 0.000 0.969 173 V CB 0.961 32.622 31.823 -0.270 0.000 0.995 173 V HN 0.255 nan 8.190 nan 0.000 0.471 174 F N 3.851 123.762 119.950 -0.065 0.000 2.605 174 F HA 0.638 5.165 4.527 0.000 0.000 0.320 174 F C -1.112 174.678 175.800 -0.016 0.000 1.159 174 F CA -0.509 57.473 58.000 -0.029 0.000 0.999 174 F CB 1.699 40.624 39.000 -0.125 0.000 1.258 174 F HN 0.210 nan 8.300 nan 0.000 0.464 175 V N 5.591 125.110 119.914 -0.658 0.000 2.357 175 V HA 0.711 4.831 4.120 0.000 0.000 0.281 175 V C 0.049 175.700 176.094 -0.738 0.000 1.015 175 V CA -0.414 61.603 62.300 -0.473 0.000 0.827 175 V CB 1.205 32.910 31.823 -0.197 0.000 1.018 175 V HN 0.976 nan 8.190 nan 0.000 0.432 176 G N 4.636 113.026 108.800 -0.682 0.000 2.461 176 G HA2 0.798 4.758 3.960 0.000 0.000 0.323 176 G HA3 0.798 4.758 3.960 0.000 0.000 0.323 176 G C -1.006 173.882 174.900 -0.021 0.000 1.229 176 G CA -0.592 44.316 45.100 -0.320 0.000 0.941 176 G HN 0.561 nan 8.290 nan 0.000 0.477 177 I N 1.393 121.890 120.570 -0.121 0.000 2.389 177 I HA 0.334 4.504 4.170 0.000 0.000 0.288 177 I C 0.083 175.948 176.117 -0.421 0.000 0.999 177 I CA -0.658 60.481 61.300 -0.268 0.000 1.129 177 I CB 2.197 39.941 38.000 -0.426 0.000 1.288 177 I HN 0.432 nan 8.210 nan 0.000 0.444 178 S N 5.637 121.046 115.700 -0.485 0.000 2.520 178 S HA 0.411 4.881 4.470 0.000 0.000 0.324 178 S C 0.604 174.985 174.600 -0.364 0.000 1.069 178 S CA -0.500 57.399 58.200 -0.502 0.000 1.121 178 S CB 0.250 63.020 63.200 -0.718 0.000 0.971 178 S HN 0.483 nan 8.310 nan 0.000 0.463 179 F N 2.753 122.653 119.950 -0.083 0.000 2.259 179 F HA -0.003 4.524 4.527 0.000 0.000 0.298 179 F C 2.577 178.327 175.800 -0.084 0.000 1.088 179 F CA 0.675 58.658 58.000 -0.027 0.000 1.358 179 F CB 0.025 38.892 39.000 -0.223 0.000 1.040 179 F HN 0.501 nan 8.300 nan 0.000 0.505 180 Q N 1.021 120.850 119.800 0.047 0.000 2.123 180 Q HA -0.077 4.263 4.340 0.000 0.000 0.199 180 Q C 1.805 177.749 176.000 -0.094 0.000 0.966 180 Q CA 1.591 57.397 55.803 0.004 0.000 0.845 180 Q CB -0.144 28.601 28.738 0.011 0.000 0.907 180 Q HN 0.280 nan 8.270 nan 0.000 0.439 181 R N -0.357 120.034 120.500 -0.182 0.000 2.297 181 R HA 0.261 4.601 4.340 0.000 0.000 0.197 181 R C -0.140 175.935 176.300 -0.375 0.000 0.943 181 R CA 0.160 56.124 56.100 -0.227 0.000 1.038 181 R CB 0.183 30.350 30.300 -0.220 0.000 0.957 181 R HN 0.111 nan 8.270 nan 0.000 0.484 182 R N 0.813 120.958 120.500 -0.592 0.000 3.267 182 R HA -0.159 4.181 4.340 0.000 0.000 0.254 182 R C -1.108 174.442 176.300 -1.251 0.000 0.993 182 R CA 0.426 55.695 56.100 -1.384 0.000 0.670 182 R CB -1.856 27.890 30.300 -0.922 0.000 1.125 182 R HN 0.195 nan 8.270 nan 0.000 0.434 183 L N -0.266 120.530 121.223 -0.712 0.000 2.388 183 L HA 0.718 5.058 4.340 0.000 0.000 0.264 183 L C -0.172 176.765 176.870 0.112 0.000 0.998 183 L CA -1.304 53.428 54.840 -0.180 0.000 0.817 183 L CB 2.535 44.549 42.059 -0.074 0.000 1.338 183 L HN -0.182 nan 8.230 nan 0.000 0.414 184 V N 3.146 123.192 119.914 0.221 0.000 2.483 184 V HA 0.438 4.558 4.120 0.000 0.000 0.297 184 V C -0.800 175.428 176.094 0.225 0.000 1.027 184 V CA -0.487 61.927 62.300 0.189 0.000 0.855 184 V CB 2.158 34.066 31.823 0.142 0.000 0.995 184 V HN 0.426 nan 8.190 nan 0.000 0.424 185 L N 7.167 128.555 121.223 0.275 0.000 2.313 185 L HA 0.717 5.057 4.340 0.000 0.000 0.283 185 L C -0.779 176.192 176.870 0.169 0.000 1.013 185 L CA 0.107 55.115 54.840 0.280 0.000 0.816 185 L CB 1.241 43.553 42.059 0.423 0.000 1.236 185 L HN 0.562 nan 8.230 nan 0.000 0.419 186 I N 6.395 127.023 120.570 0.098 0.000 2.478 186 I HA 0.635 4.805 4.170 0.000 0.000 0.287 186 I C -0.811 175.261 176.117 -0.075 0.000 1.042 186 I CA -0.861 60.460 61.300 0.035 0.000 1.067 186 I CB 2.002 40.066 38.000 0.106 0.000 1.233 186 I HN 0.495 nan 8.210 nan 0.000 0.431 187 V N 1.578 121.462 119.914 -0.050 0.000 3.114 187 V HA 0.939 5.059 4.120 0.000 0.000 0.308 187 V C 0.507 176.562 176.094 -0.065 0.000 1.168 187 V CA 0.184 62.432 62.300 -0.086 0.000 1.015 187 V CB 1.415 33.209 31.823 -0.048 0.000 1.050 187 V HN 1.014 nan 8.190 nan 0.000 0.433 188 G N 1.235 109.992 108.800 -0.071 0.000 2.304 188 G HA2 -0.210 3.750 3.960 0.000 0.000 0.252 188 G HA3 -0.210 3.750 3.960 0.000 0.000 0.252 188 G C 0.554 175.329 174.900 -0.209 0.000 1.014 188 G CA 0.983 46.028 45.100 -0.092 0.000 0.619 188 G HN 1.873 nan 8.290 nan 0.000 0.525 189 T N -0.579 113.819 114.554 -0.259 0.000 2.841 189 T HA 0.643 4.993 4.350 0.000 0.000 0.283 189 T C 0.908 175.557 174.700 -0.085 0.000 1.000 189 T CA -0.099 61.859 62.100 -0.235 0.000 0.977 189 T CB 1.362 70.039 68.868 -0.319 0.000 0.979 189 T HN 0.166 nan 8.240 nan 0.000 0.446 190 K N 2.751 123.208 120.400 0.094 0.000 2.367 190 K HA 0.096 4.416 4.320 0.000 0.000 0.194 190 K C -0.122 176.719 176.600 0.402 0.000 1.027 190 K CA -0.227 56.169 56.287 0.181 0.000 1.075 190 K CB 0.144 32.808 32.500 0.273 0.000 0.845 190 K HN 0.591 nan 8.250 nan 0.000 0.529 191 Y N 1.814 122.236 120.300 0.203 0.000 2.650 191 Y HA -0.055 4.495 4.550 0.000 0.000 0.331 191 Y C 1.269 177.211 175.900 0.071 0.000 1.165 191 Y CA -0.769 57.448 58.100 0.195 0.000 1.473 191 Y CB 0.491 39.056 38.460 0.174 0.000 1.224 191 Y HN 0.078 nan 8.280 nan 0.000 0.533 192 A N 5.099 127.614 122.820 -0.507 0.000 1.972 192 A HA -0.119 4.201 4.320 0.000 0.000 0.219 192 A C 2.349 179.254 177.584 -1.131 0.000 1.169 192 A CA 1.595 53.005 52.037 -1.046 0.000 0.635 192 A CB -1.353 16.647 19.000 -1.665 0.000 0.810 192 A HN 1.043 nan 8.150 nan 0.000 0.446 193 G N -0.255 107.803 108.800 -1.238 0.000 2.485 193 G HA2 -0.246 3.714 3.960 0.000 0.000 0.221 193 G HA3 -0.246 3.714 3.960 0.000 0.000 0.221 193 G C 1.309 176.143 174.900 -0.109 0.000 1.115 193 G CA 1.012 45.784 45.100 -0.547 0.000 0.751 193 G HN 0.562 nan 8.290 nan 0.000 0.567 194 E N 0.328 120.511 120.200 -0.029 0.000 2.110 194 E HA -0.077 4.274 4.350 0.000 0.000 0.193 194 E C 2.562 179.184 176.600 0.037 0.000 0.988 194 E CA 0.546 56.998 56.400 0.086 0.000 0.804 194 E CB -0.131 29.632 29.700 0.105 0.000 0.745 194 E HN 0.550 nan 8.360 nan 0.000 0.458 195 I N 1.180 121.731 120.570 -0.032 0.000 2.202 195 I HA -0.248 3.922 4.170 0.000 0.000 0.242 195 I C 2.725 178.951 176.117 0.182 0.000 1.091 195 I CA 1.064 62.396 61.300 0.053 0.000 1.368 195 I CB -0.269 37.756 38.000 0.041 0.000 1.058 195 I HN 0.032 nan 8.210 nan 0.000 0.410 196 K N 1.223 121.720 120.400 0.162 0.000 2.009 196 K HA -0.224 4.096 4.320 0.000 0.000 0.210 196 K C 2.128 178.795 176.600 0.111 0.000 1.049 196 K CA 1.516 57.877 56.287 0.124 0.000 0.929 196 K CB 0.073 32.535 32.500 -0.064 0.000 0.714 196 K HN 0.046 nan 8.250 nan 0.000 0.440 197 K N 0.639 121.068 120.400 0.049 0.000 2.155 197 K HA -0.044 4.276 4.320 0.000 0.000 0.203 197 K C 2.277 178.959 176.600 0.137 0.000 1.052 197 K CA 1.410 57.711 56.287 0.023 0.000 0.948 197 K CB -0.176 32.334 32.500 0.016 0.000 0.728 197 K HN 0.381 nan 8.250 nan 0.000 0.448 198 S N 1.016 116.786 115.700 0.118 0.000 2.383 198 S HA -0.063 4.407 4.470 0.000 0.000 0.227 198 S C 1.978 176.593 174.600 0.023 0.000 1.026 198 S CA 0.624 58.866 58.200 0.069 0.000 0.981 198 S CB -0.212 63.009 63.200 0.036 0.000 0.818 198 S HN 0.024 nan 8.310 nan 0.000 0.472 199 I N 0.954 121.563 120.570 0.064 0.000 2.353 199 I HA 0.012 4.183 4.170 0.000 0.000 0.248 199 I C 2.210 178.391 176.117 0.106 0.000 1.119 199 I CA 0.767 62.069 61.300 0.003 0.000 1.417 199 I CB -1.350 36.665 38.000 0.025 0.000 1.078 199 I HN 0.283 nan 8.210 nan 0.000 0.421 200 F N 2.354 122.316 119.950 0.020 0.000 2.134 200 F HA -0.212 4.315 4.527 0.000 0.000 0.299 200 F C 2.544 178.389 175.800 0.075 0.000 1.097 200 F CA 1.772 59.801 58.000 0.048 0.000 1.264 200 F CB -0.906 38.033 39.000 -0.102 0.000 1.001 200 F HN 0.011 nan 8.300 nan 0.000 0.479 201 T N 0.243 114.801 114.554 0.006 0.000 2.720 201 T HA -0.155 4.195 4.350 0.000 0.000 0.268 201 T C 2.275 177.011 174.700 0.060 0.000 1.037 201 T CA 1.660 63.752 62.100 -0.013 0.000 1.144 201 T CB -0.711 68.220 68.868 0.105 0.000 0.864 201 T HN 0.140 nan 8.240 nan 0.000 0.444 202 V N 1.609 121.515 119.914 -0.012 0.000 2.343 202 V HA -0.150 3.970 4.120 0.000 0.000 0.247 202 V C 2.568 178.688 176.094 0.042 0.000 1.051 202 V CA 1.303 63.583 62.300 -0.034 0.000 1.036 202 V CB -0.522 30.934 31.823 -0.611 0.000 0.654 202 V HN 0.447 nan 8.190 nan 0.000 0.451 203 M N 0.007 119.581 119.600 -0.045 0.000 2.213 203 M HA -0.104 4.376 4.480 0.000 0.000 0.263 203 M C 1.938 178.260 176.300 0.037 0.000 1.062 203 M CA 1.362 56.609 55.300 -0.087 0.000 1.105 203 M CB -1.416 31.007 32.600 -0.295 0.000 1.385 203 M HN 0.395 nan 8.290 nan 0.000 0.417 204 N N -0.605 118.109 118.700 0.023 0.000 2.453 204 N HA -0.153 4.588 4.740 0.000 0.000 0.183 204 N C 1.530 177.178 175.510 0.231 0.000 1.041 204 N CA 0.894 53.985 53.050 0.068 0.000 0.900 204 N CB -0.207 38.159 38.487 -0.202 0.000 0.961 204 N HN 0.457 nan 8.380 nan 0.000 0.443 205 Y N 0.696 121.034 120.300 0.062 0.000 2.343 205 Y HA 0.194 4.744 4.550 0.000 0.000 0.294 205 Y C 2.010 177.902 175.900 -0.014 0.000 1.122 205 Y CA 0.693 58.772 58.100 -0.034 0.000 1.173 205 Y CB -0.164 38.132 38.460 -0.273 0.000 1.077 205 Y HN -0.132 nan 8.280 nan 0.000 0.542 206 L N -0.714 120.535 121.223 0.043 0.000 2.131 206 L HA -0.153 4.187 4.340 0.000 0.000 0.206 206 L C 2.303 179.178 176.870 0.008 0.000 1.087 206 L CA 0.539 55.382 54.840 0.004 0.000 0.767 206 L CB -0.467 41.678 42.059 0.144 0.000 0.917 206 L HN 0.234 nan 8.230 nan 0.000 0.441 207 M N -0.123 119.515 119.600 0.063 0.000 2.108 207 M HA -0.124 4.356 4.480 0.000 0.000 0.261 207 M C -0.128 176.236 176.300 0.107 0.000 1.066 207 M CA 2.044 57.420 55.300 0.127 0.000 1.107 207 M CB -2.136 30.591 32.600 0.211 0.000 1.356 207 M HN 0.028 nan 8.290 nan 0.000 0.406 208 P HA -0.158 nan 4.420 nan 0.000 0.216 208 P C 1.006 178.297 177.300 -0.016 0.000 1.150 208 P CA 1.376 64.496 63.100 0.033 0.000 0.837 208 P CB -0.186 31.485 31.700 -0.048 0.000 0.786 209 K N -0.790 119.571 120.400 -0.064 0.000 2.504 209 K HA 0.000 4.321 4.320 0.000 0.000 0.195 209 K C 1.449 178.066 176.600 0.029 0.000 1.036 209 K CA 0.633 56.887 56.287 -0.055 0.000 0.984 209 K CB -0.043 32.387 32.500 -0.117 0.000 0.788 209 K HN 0.151 nan 8.250 nan 0.000 0.488 210 R N -0.406 120.146 120.500 0.086 0.000 2.509 210 R HA 0.101 4.441 4.340 0.000 0.000 0.300 210 R C 0.511 176.922 176.300 0.185 0.000 0.985 210 R CA 0.403 56.610 56.100 0.178 0.000 1.092 210 R CB 1.075 31.552 30.300 0.294 0.000 1.237 210 R HN 0.298 nan 8.270 nan 0.000 0.546 211 G N 1.157 110.020 108.800 0.105 0.000 2.148 211 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 211 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 211 G C 0.094 175.040 174.900 0.076 0.000 0.981 211 G CA 0.149 45.301 45.100 0.087 0.000 0.670 211 G HN 0.148 nan 8.290 nan 0.000 0.528 212 V N 1.114 121.076 119.914 0.080 0.000 2.394 212 V HA 0.604 4.724 4.120 0.000 0.000 0.282 212 V C 0.170 176.414 176.094 0.251 0.000 1.031 212 V CA -0.877 61.491 62.300 0.114 0.000 0.881 212 V CB 1.420 33.286 31.823 0.071 0.000 0.982 212 V HN 0.398 nan 8.190 nan 0.000 0.451 213 F N 9.337 129.363 119.950 0.127 0.000 2.413 213 F HA 0.545 5.072 4.527 0.000 0.000 0.359 213 F C -2.116 173.860 175.800 0.293 0.000 1.122 213 F CA -3.104 55.011 58.000 0.191 0.000 1.160 213 F CB 0.887 39.949 39.000 0.103 0.000 1.146 213 F HN 0.316 nan 8.300 nan 0.000 0.514 214 P HA 0.239 nan 4.420 nan 0.000 0.280 214 P C -1.264 175.838 177.300 -0.330 0.000 1.244 214 P CA -0.235 62.866 63.100 0.002 0.000 0.784 214 P CB 1.406 33.290 31.700 0.308 0.000 0.913 215 M N 2.136 121.605 119.600 -0.219 0.000 2.327 215 M HA 0.257 4.737 4.480 0.000 0.000 0.298 215 M C 0.045 176.462 176.300 0.196 0.000 1.065 215 M CA -0.510 54.788 55.300 -0.004 0.000 0.916 215 M CB 2.715 35.245 32.600 -0.116 0.000 1.630 215 M HN 0.427 nan 8.290 nan 0.000 0.442 216 H N 2.574 121.851 119.070 0.345 0.000 3.008 216 H HA 0.662 5.218 4.556 0.000 0.000 0.268 216 H C -1.311 174.000 175.328 -0.028 0.000 1.323 216 H CA -0.302 55.894 56.048 0.247 0.000 1.401 216 H CB 0.224 30.295 29.762 0.515 0.000 1.556 216 H HN 0.835 nan 8.280 nan 0.000 0.502 217 A N 3.149 125.828 122.820 -0.236 0.000 2.601 217 A HA 0.394 4.714 4.320 0.000 0.000 0.291 217 A C -0.733 176.712 177.584 -0.232 0.000 1.075 217 A CA -0.553 51.201 52.037 -0.472 0.000 0.671 217 A CB 1.150 19.457 19.000 -1.155 0.000 1.277 217 A HN 0.610 nan 8.150 nan 0.000 0.417 218 S N 0.048 115.625 115.700 -0.204 0.000 2.713 218 S HA 0.936 5.406 4.470 0.000 0.000 0.283 218 S C -0.022 174.447 174.600 -0.218 0.000 1.161 218 S CA 0.006 58.139 58.200 -0.111 0.000 0.999 218 S CB 1.689 64.823 63.200 -0.110 0.000 1.039 218 S HN 2.464 nan 8.310 nan 0.000 0.548 219 A N 1.346 124.010 122.820 -0.260 0.000 2.566 219 A HA 0.718 5.038 4.320 0.000 0.000 0.297 219 A C -1.087 176.448 177.584 -0.083 0.000 1.059 219 A CA -0.977 50.915 52.037 -0.241 0.000 0.691 219 A CB 1.019 19.595 19.000 -0.708 0.000 1.282 219 A HN 1.120 nan 8.150 nan 0.000 0.401 220 N N -0.363 118.359 118.700 0.036 0.000 2.831 220 N HA 0.755 5.495 4.740 0.000 0.000 0.276 220 N C -1.601 173.916 175.510 0.012 0.000 1.416 220 N CA -0.716 52.347 53.050 0.022 0.000 0.799 220 N CB 1.871 40.375 38.487 0.028 0.000 1.554 220 N HN 1.152 nan 8.380 nan 0.000 0.541 221 V N -0.944 118.972 119.914 0.004 0.000 2.760 221 V HA 0.858 4.978 4.120 0.000 0.000 0.309 221 V C 0.311 176.407 176.094 0.003 0.000 1.077 221 V CA -0.377 61.921 62.300 -0.004 0.000 0.910 221 V CB 1.272 33.086 31.823 -0.014 0.000 1.008 221 V HN 1.024 nan 8.190 nan 0.000 0.424 222 G N 3.137 111.940 108.800 0.005 0.000 2.580 222 G HA2 0.261 4.221 3.960 0.000 0.000 0.278 222 G HA3 0.261 4.221 3.960 0.000 0.000 0.278 222 G C 0.509 175.409 174.900 0.001 0.000 1.212 222 G CA 0.159 45.261 45.100 0.005 0.000 0.939 222 G HN 1.007 nan 8.290 nan 0.000 0.513 223 K N -0.475 119.925 120.400 -0.001 0.000 2.113 223 K HA -0.124 4.196 4.320 0.000 0.000 0.208 223 K C 1.554 178.156 176.600 0.002 0.000 1.047 223 K CA 1.565 57.852 56.287 -0.001 0.000 0.928 223 K CB 0.049 32.547 32.500 -0.002 0.000 0.716 223 K HN 0.406 nan 8.250 nan 0.000 0.446 224 E N -0.596 119.607 120.200 0.004 0.000 2.511 224 E HA -0.001 4.349 4.350 0.000 0.000 0.196 224 E C 0.942 177.547 176.600 0.008 0.000 1.066 224 E CA 0.798 57.203 56.400 0.008 0.000 0.871 224 E CB 0.379 30.085 29.700 0.010 0.000 0.863 224 E HN 0.621 nan 8.360 nan 0.000 0.520 225 G N 2.796 111.598 108.800 0.004 0.000 2.143 225 G HA2 -0.257 3.703 3.960 0.000 0.000 0.249 225 G HA3 -0.257 3.703 3.960 0.000 0.000 0.249 225 G C -0.158 174.740 174.900 -0.004 0.000 0.981 225 G CA 0.327 45.428 45.100 0.001 0.000 0.665 225 G HN 0.403 nan 8.290 nan 0.000 0.528 226 D N 0.741 121.140 120.400 -0.001 0.000 2.325 226 D HA 0.389 5.029 4.640 0.000 0.000 0.251 226 D C 0.505 176.791 176.300 -0.022 0.000 1.196 226 D CA -0.453 53.544 54.000 -0.006 0.000 0.866 226 D CB 1.970 42.774 40.800 0.006 0.000 1.101 226 D HN 0.095 nan 8.370 nan 0.000 0.476 227 V N 1.423 121.304 119.914 -0.056 0.000 2.649 227 V HA 0.538 4.658 4.120 0.000 0.000 0.292 227 V C 0.612 176.637 176.094 -0.115 0.000 1.055 227 V CA -0.459 61.784 62.300 -0.095 0.000 1.023 227 V CB 1.101 32.826 31.823 -0.164 0.000 0.992 227 V HN 0.885 nan 8.190 nan 0.000 0.480 228 A N 4.330 127.087 122.820 -0.104 0.000 2.414 228 A HA 0.858 5.178 4.320 0.000 0.000 0.306 228 A C -1.124 176.297 177.584 -0.272 0.000 1.054 228 A CA -0.516 51.423 52.037 -0.164 0.000 0.724 228 A CB 1.894 20.867 19.000 -0.045 0.000 1.267 228 A HN 0.601 nan 8.150 nan 0.000 0.418 229 V N 1.566 121.225 119.914 -0.424 0.000 2.604 229 V HA 0.641 4.761 4.120 0.000 0.000 0.305 229 V C -1.382 174.447 176.094 -0.442 0.000 1.043 229 V CA -0.358 61.719 62.300 -0.371 0.000 0.888 229 V CB 1.479 33.108 31.823 -0.323 0.000 0.995 229 V HN 0.704 nan 8.190 nan 0.000 0.429 230 F N 3.854 123.709 119.950 -0.159 0.000 2.477 230 F HA 0.691 5.218 4.527 0.000 0.000 0.335 230 F C -0.483 175.191 175.800 -0.211 0.000 1.130 230 F CA -0.729 57.247 58.000 -0.039 0.000 0.948 230 F CB 1.307 40.257 39.000 -0.083 0.000 1.154 230 F HN 0.242 nan 8.300 nan 0.000 0.439 231 F N 1.277 121.266 119.950 0.064 0.000 2.450 231 F HA 0.836 5.363 4.527 0.000 0.000 0.332 231 F C 0.485 176.001 175.800 -0.474 0.000 1.093 231 F CA -1.112 56.719 58.000 -0.280 0.000 1.003 231 F CB 2.227 40.869 39.000 -0.598 0.000 1.151 231 F HN 0.594 nan 8.300 nan 0.000 0.474 232 G N 2.754 111.413 108.800 -0.234 0.000 2.387 232 G HA2 0.353 4.313 3.960 0.000 0.000 0.309 232 G HA3 0.353 4.313 3.960 0.000 0.000 0.309 232 G C -1.459 173.519 174.900 0.129 0.000 1.641 232 G CA -1.052 44.035 45.100 -0.022 0.000 0.904 232 G HN 0.603 nan 8.290 nan 0.000 0.661 233 L N 1.370 122.755 121.223 0.270 0.000 2.476 233 L HA 0.350 4.690 4.340 0.000 0.000 0.264 233 L C 1.668 178.610 176.870 0.120 0.000 1.224 233 L CA -0.408 54.559 54.840 0.212 0.000 0.821 233 L CB 0.624 42.793 42.059 0.184 0.000 1.101 233 L HN 0.825 nan 8.230 nan 0.000 0.488 234 S N 0.088 115.858 115.700 0.117 0.000 2.558 234 S HA 0.218 4.688 4.470 0.000 0.000 0.291 234 S C 1.059 175.698 174.600 0.064 0.000 1.306 234 S CA -0.146 58.104 58.200 0.083 0.000 1.056 234 S CB 0.763 64.019 63.200 0.094 0.000 0.836 234 S HN 1.114 nan 8.310 nan 0.000 0.504 235 G N 1.969 110.798 108.800 0.049 0.000 2.179 235 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 235 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 235 G C 0.668 175.598 174.900 0.049 0.000 0.977 235 G CA 0.834 45.964 45.100 0.050 0.000 0.641 235 G HN 1.718 nan 8.290 nan 0.000 0.533 236 T N -2.137 112.444 114.554 0.046 0.000 3.081 236 T HA 0.452 4.802 4.350 0.000 0.000 0.250 236 T C 2.134 176.842 174.700 0.014 0.000 1.100 236 T CA 1.403 63.533 62.100 0.050 0.000 1.038 236 T CB 0.499 69.415 68.868 0.081 0.000 0.962 236 T HN 2.177 nan 8.240 nan 0.000 0.516 237 G N 1.861 110.652 108.800 -0.015 0.000 2.142 237 G HA2 -0.279 3.681 3.960 0.000 0.000 0.225 237 G HA3 -0.279 3.681 3.960 0.000 0.000 0.225 237 G C 0.557 175.398 174.900 -0.099 0.000 1.015 237 G CA 0.454 45.518 45.100 -0.059 0.000 0.716 237 G HN 0.612 nan 8.290 nan 0.000 0.508 238 K N -0.370 119.981 120.400 -0.082 0.000 2.026 238 K HA -0.093 4.227 4.320 0.000 0.000 0.208 238 K C 2.572 179.039 176.600 -0.221 0.000 1.048 238 K CA 2.137 58.347 56.287 -0.127 0.000 0.929 238 K CB -0.303 32.143 32.500 -0.089 0.000 0.713 238 K HN 0.339 nan 8.250 nan 0.000 0.439 239 T N -0.112 114.346 114.554 -0.159 0.000 2.674 239 T HA -0.161 4.189 4.350 0.000 0.000 0.265 239 T C 1.920 176.502 174.700 -0.197 0.000 1.039 239 T CA 1.949 63.953 62.100 -0.160 0.000 1.150 239 T CB -0.594 68.219 68.868 -0.092 0.000 0.864 239 T HN 0.390 nan 8.240 nan 0.000 0.427 240 T N 1.507 115.960 114.554 -0.168 0.000 2.746 240 T HA 0.023 4.374 4.350 0.000 0.000 0.267 240 T C 1.879 176.430 174.700 -0.249 0.000 1.039 240 T CA 0.866 62.863 62.100 -0.172 0.000 1.142 240 T CB -0.491 68.299 68.868 -0.130 0.000 0.866 240 T HN 0.251 nan 8.240 nan 0.000 0.444 241 L N 1.364 122.395 121.223 -0.319 0.000 2.291 241 L HA 0.025 4.365 4.340 0.000 0.000 0.214 241 L C 2.601 179.029 176.870 -0.737 0.000 1.120 241 L CA 1.249 55.828 54.840 -0.434 0.000 0.799 241 L CB -0.367 41.461 42.059 -0.385 0.000 0.925 241 L HN 0.369 nan 8.230 nan 0.000 0.446 242 S N -2.855 112.345 115.700 -0.834 0.000 2.593 242 S HA 0.028 4.498 4.470 0.000 0.000 0.217 242 S C 0.859 175.195 174.600 -0.441 0.000 0.966 242 S CA -0.275 57.345 58.200 -0.967 0.000 0.914 242 S CB -0.278 62.416 63.200 -0.844 0.000 0.776 242 S HN 0.176 nan 8.310 nan 0.000 0.523 243 T N 3.502 117.860 114.554 -0.326 0.000 2.762 243 T HA 0.429 4.779 4.350 0.000 0.000 0.303 243 T C -1.133 173.467 174.700 -0.167 0.000 0.977 243 T CA -0.376 61.607 62.100 -0.195 0.000 0.961 243 T CB 0.723 69.502 68.868 -0.149 0.000 0.944 243 T HN 0.269 nan 8.240 nan 0.000 0.481 244 D N 3.996 124.318 120.400 -0.130 0.000 2.936 244 D HA 0.264 4.904 4.640 0.000 0.000 0.238 244 D C -1.834 174.423 176.300 -0.070 0.000 1.248 244 D CA -2.225 51.715 54.000 -0.100 0.000 0.903 244 D CB 2.697 43.441 40.800 -0.094 0.000 1.544 244 D HN 0.104 nan 8.370 nan 0.000 0.543 245 P HA -0.077 nan 4.420 nan 0.000 0.222 245 P C 0.488 177.766 177.300 -0.038 0.000 1.147 245 P CA 0.807 63.878 63.100 -0.047 0.000 0.790 245 P CB 0.666 32.339 31.700 -0.045 0.000 0.780 246 E N -0.284 119.893 120.200 -0.038 0.000 2.474 246 E HA 0.102 4.452 4.350 0.000 0.000 0.195 246 E C 0.497 177.084 176.600 -0.023 0.000 1.039 246 E CA 0.151 56.534 56.400 -0.028 0.000 0.881 246 E CB 0.300 29.984 29.700 -0.027 0.000 0.970 246 E HN 0.405 nan 8.360 nan 0.000 0.486 247 R N 1.190 121.673 120.500 -0.028 0.000 2.487 247 R HA 0.300 4.640 4.340 0.000 0.000 0.288 247 R C -2.703 173.583 176.300 -0.022 0.000 1.394 247 R CA -1.904 54.185 56.100 -0.018 0.000 1.155 247 R CB 1.376 31.670 30.300 -0.009 0.000 1.156 247 R HN -0.154 nan 8.270 nan 0.000 0.553 248 P HA -0.139 nan 4.420 nan 0.000 0.261 248 P C -0.561 176.732 177.300 -0.011 0.000 1.173 248 P CA -0.063 63.029 63.100 -0.013 0.000 0.760 248 P CB 0.503 32.199 31.700 -0.006 0.000 0.783 249 L N 4.866 126.082 121.223 -0.012 0.000 2.331 249 L HA 0.175 4.516 4.340 0.000 0.000 0.278 249 L C 0.913 177.795 176.870 0.020 0.000 1.106 249 L CA 0.445 55.280 54.840 -0.008 0.000 0.824 249 L CB 0.155 42.205 42.059 -0.016 0.000 1.142 249 L HN 0.385 nan 8.230 nan 0.000 0.443 250 I N 3.287 123.879 120.570 0.037 0.000 2.494 250 I HA 0.280 4.450 4.170 0.000 0.000 0.250 250 I C 1.079 177.310 176.117 0.191 0.000 1.112 250 I CA 0.689 62.047 61.300 0.097 0.000 1.438 250 I CB -0.183 37.862 38.000 0.075 0.000 1.111 250 I HN 0.750 nan 8.210 nan 0.000 0.431 251 G N 0.178 109.134 108.800 0.261 0.000 2.547 251 G HA2 0.217 4.177 3.960 0.000 0.000 0.291 251 G HA3 0.217 4.177 3.960 0.000 0.000 0.291 251 G C -1.002 174.003 174.900 0.176 0.000 1.471 251 G CA -0.026 45.198 45.100 0.207 0.000 0.798 251 G HN 0.102 nan 8.290 nan 0.000 0.504 252 D N -1.431 118.989 120.400 0.034 0.000 2.407 252 D HA 0.168 4.808 4.640 0.000 0.000 0.208 252 D C 0.608 176.878 176.300 -0.051 0.000 1.083 252 D CA 0.619 54.608 54.000 -0.020 0.000 0.844 252 D CB 1.265 42.030 40.800 -0.059 0.000 0.967 252 D HN 0.356 nan 8.370 nan 0.000 0.506 253 D N -0.631 119.723 120.400 -0.077 0.000 2.001 253 D HA 0.091 4.731 4.640 0.000 0.000 0.348 253 D C -0.653 175.511 176.300 -0.226 0.000 1.074 253 D CA 0.203 54.114 54.000 -0.147 0.000 0.928 253 D CB 0.843 41.550 40.800 -0.156 0.000 1.823 253 D HN 0.051 nan 8.370 nan 0.000 0.540 254 E N -0.246 119.706 120.200 -0.413 0.000 2.241 254 E HA 0.488 4.838 4.350 0.000 0.000 0.263 254 E C -1.280 174.733 176.600 -0.979 0.000 0.882 254 E CA -0.553 55.480 56.400 -0.611 0.000 0.769 254 E CB 1.970 31.276 29.700 -0.656 0.000 1.185 254 E HN 0.185 nan 8.360 nan 0.000 0.415 255 H N 0.135 118.650 119.070 -0.924 0.000 2.946 255 H HA 0.696 5.252 4.556 0.000 0.000 0.365 255 H C -0.246 174.298 175.328 -1.308 0.000 1.197 255 H CA -0.875 54.551 56.048 -1.036 0.000 1.131 255 H CB 2.118 31.549 29.762 -0.553 0.000 1.849 255 H HN 0.550 nan 8.280 nan 0.000 0.555 256 G N -0.170 108.002 108.800 -1.047 0.000 2.448 256 G HA2 0.349 4.309 3.960 0.000 0.000 0.324 256 G HA3 0.349 4.309 3.960 0.000 0.000 0.324 256 G C -1.764 172.946 174.900 -0.315 0.000 1.203 256 G CA -0.556 44.124 45.100 -0.699 0.000 0.954 256 G HN 0.462 nan 8.290 nan 0.000 0.480 257 W N 3.882 125.102 121.300 -0.133 0.000 2.338 257 W HA 0.590 5.250 4.660 0.000 0.000 0.315 257 W C 0.414 177.027 176.519 0.155 0.000 1.005 257 W CA -1.706 55.683 57.345 0.073 0.000 1.380 257 W CB 1.050 30.662 29.460 0.253 0.000 1.235 257 W HN 0.656 nan 8.180 nan 0.000 0.409 258 S N 2.418 118.428 115.700 0.516 0.000 2.690 258 S HA 0.287 4.757 4.470 0.000 0.000 0.285 258 S C 1.024 175.877 174.600 0.421 0.000 1.135 258 S CA 0.004 58.386 58.200 0.304 0.000 1.020 258 S CB 1.162 64.463 63.200 0.168 0.000 1.159 258 S HN 0.546 nan 8.310 nan 0.000 0.534 259 E N -0.077 120.335 120.200 0.352 0.000 2.347 259 E HA -0.115 4.235 4.350 0.000 0.000 0.196 259 E C 0.245 177.152 176.600 0.512 0.000 1.008 259 E CA 1.045 57.693 56.400 0.413 0.000 0.852 259 E CB -0.325 29.548 29.700 0.289 0.000 0.783 259 E HN 0.605 nan 8.360 nan 0.000 0.505 260 D N 0.432 121.042 120.400 0.351 0.000 2.355 260 D HA 0.175 4.815 4.640 0.000 0.000 0.206 260 D C 1.038 177.181 176.300 -0.261 0.000 1.010 260 D CA 1.106 55.200 54.000 0.157 0.000 0.875 260 D CB 1.218 42.128 40.800 0.183 0.000 0.966 260 D HN 0.339 nan 8.370 nan 0.000 0.512 261 G N 0.142 108.823 108.800 -0.199 0.000 2.441 261 G HA2 0.245 4.205 3.960 0.000 0.000 0.222 261 G HA3 0.245 4.205 3.960 0.000 0.000 0.222 261 G C -1.421 173.493 174.900 0.024 0.000 1.254 261 G CA -0.156 44.712 45.100 -0.385 0.000 0.959 261 G HN 0.213 nan 8.290 nan 0.000 0.474 262 V N -1.186 118.701 119.914 -0.045 0.000 2.815 262 V HA 0.978 5.098 4.120 0.000 0.000 0.314 262 V C -0.520 175.704 176.094 0.216 0.000 1.064 262 V CA -0.802 61.502 62.300 0.006 0.000 0.952 262 V CB 1.148 32.844 31.823 -0.211 0.000 1.020 262 V HN 1.797 nan 8.190 nan 0.000 0.439 263 F N 0.823 120.864 119.950 0.151 0.000 2.591 263 F HA 0.669 5.196 4.527 0.000 0.000 0.309 263 F C -0.739 175.167 175.800 0.178 0.000 1.098 263 F CA -1.149 56.965 58.000 0.191 0.000 0.937 263 F CB 1.455 40.595 39.000 0.234 0.000 1.250 263 F HN 0.598 nan 8.300 nan 0.000 0.447 264 N N 2.023 120.879 118.700 0.261 0.000 2.513 264 N HA 0.137 4.877 4.740 0.000 0.000 0.268 264 N C 0.274 175.934 175.510 0.249 0.000 1.180 264 N CA -0.375 52.597 53.050 -0.129 0.000 0.948 264 N CB 0.371 38.813 38.487 -0.075 0.000 1.083 264 N HN 0.634 nan 8.380 nan 0.000 0.455 265 F N 1.262 121.149 119.950 -0.106 0.000 2.456 265 F HA 0.160 4.687 4.527 0.000 0.000 0.298 265 F C 0.921 176.812 175.800 0.151 0.000 1.104 265 F CA 0.391 58.463 58.000 0.120 0.000 1.435 265 F CB -0.182 38.864 39.000 0.077 0.000 1.078 265 F HN 0.475 nan 8.300 nan 0.000 0.546 266 E N -1.702 118.607 120.200 0.182 0.000 2.281 266 E HA 0.568 4.918 4.350 0.000 0.000 0.257 266 E C 0.575 177.185 176.600 0.015 0.000 0.971 266 E CA -0.351 56.089 56.400 0.066 0.000 0.839 266 E CB 1.192 30.802 29.700 -0.150 0.000 1.238 266 E HN -0.016 nan 8.360 nan 0.000 0.412 267 G N -0.258 108.506 108.800 -0.059 0.000 3.735 267 G HA2 0.487 4.447 3.960 0.000 0.000 0.283 267 G HA3 0.487 4.447 3.960 0.000 0.000 0.283 267 G C 0.017 174.833 174.900 -0.139 0.000 1.007 267 G CA 0.296 45.363 45.100 -0.055 0.000 0.821 267 G HN 0.528 nan 8.290 nan 0.000 0.505 268 G N -1.278 107.384 108.800 -0.231 0.000 2.682 268 G HA2 0.478 4.438 3.960 0.000 0.000 0.303 268 G HA3 0.478 4.438 3.960 0.000 0.000 0.303 268 G C -1.551 173.143 174.900 -0.344 0.000 1.341 268 G CA -0.424 44.499 45.100 -0.295 0.000 0.784 268 G HN 0.303 nan 8.290 nan 0.000 0.497 269 C N -1.340 117.661 119.300 -0.499 0.000 2.779 269 C HA 0.734 5.194 4.460 0.000 0.000 0.314 269 C C -1.335 173.383 174.990 -0.454 0.000 1.231 269 C CA -0.604 58.116 59.018 -0.498 0.000 1.652 269 C CB 1.476 28.867 27.740 -0.581 0.000 2.198 269 C HN 0.652 nan 8.230 nan 0.000 0.483 270 Y N 1.790 121.871 120.300 -0.366 0.000 2.592 270 Y HA 0.595 5.145 4.550 0.000 0.000 0.354 270 Y C 0.099 175.936 175.900 -0.105 0.000 1.063 270 Y CA -0.734 57.256 58.100 -0.184 0.000 1.205 270 Y CB 0.049 38.473 38.460 -0.060 0.000 1.106 270 Y HN 0.875 nan 8.280 nan 0.000 0.649 271 A N 4.161 126.900 122.820 -0.135 0.000 2.316 271 A HA 0.501 4.822 4.320 0.000 0.000 0.284 271 A C -0.234 177.293 177.584 -0.095 0.000 1.115 271 A CA -0.729 51.261 52.037 -0.077 0.000 0.812 271 A CB 0.486 19.515 19.000 0.049 0.000 1.064 271 A HN 0.616 nan 8.150 nan 0.000 0.489 272 K N 0.879 121.241 120.400 -0.063 0.000 2.322 272 K HA 0.335 4.655 4.320 0.000 0.000 0.283 272 K C 0.424 177.047 176.600 0.038 0.000 1.042 272 K CA -0.048 56.221 56.287 -0.031 0.000 0.958 272 K CB 1.075 33.569 32.500 -0.010 0.000 0.984 272 K HN 0.601 nan 8.250 nan 0.000 0.473 273 V N 0.620 120.590 119.914 0.094 0.000 3.252 273 V HA 0.192 4.312 4.120 0.000 0.000 0.320 273 V C 0.322 176.558 176.094 0.236 0.000 1.459 273 V CA -0.612 61.792 62.300 0.174 0.000 1.095 273 V CB -0.200 31.817 31.823 0.323 0.000 0.997 273 V HN 0.575 nan 8.190 nan 0.000 0.469 274 I N 2.512 123.179 120.570 0.162 0.000 2.752 274 I HA 0.281 4.451 4.170 0.000 0.000 0.289 274 I C 1.382 177.593 176.117 0.157 0.000 1.197 274 I CA 0.784 62.179 61.300 0.159 0.000 1.432 274 I CB -0.561 37.498 38.000 0.099 0.000 1.359 274 I HN 0.545 nan 8.210 nan 0.000 0.571 275 R N 2.841 123.457 120.500 0.193 0.000 3.770 275 R HA -0.216 4.125 4.340 0.000 0.000 0.305 275 R C -0.267 176.096 176.300 0.105 0.000 1.184 275 R CA 0.415 56.607 56.100 0.153 0.000 0.823 275 R CB -2.069 28.295 30.300 0.106 0.000 1.285 275 R HN 0.543 nan 8.270 nan 0.000 0.499 276 L N 0.922 122.212 121.223 0.113 0.000 2.461 276 L HA 0.302 4.642 4.340 0.000 0.000 0.272 276 L C 0.448 177.188 176.870 -0.218 0.000 1.197 276 L CA 1.125 55.912 54.840 -0.087 0.000 0.836 276 L CB 1.260 43.154 42.059 -0.273 0.000 1.105 276 L HN 0.265 nan 8.230 nan 0.000 0.477 277 S N 2.433 117.970 115.700 -0.272 0.000 2.547 277 S HA 0.587 5.057 4.470 0.000 0.000 0.270 277 S C -2.477 171.772 174.600 -0.585 0.000 1.150 277 S CA -0.900 57.020 58.200 -0.466 0.000 0.850 277 S CB 1.649 64.588 63.200 -0.434 0.000 1.118 277 S HN 0.426 nan 8.310 nan 0.000 0.461 278 P HA -0.026 nan 4.420 nan 0.000 0.217 278 P C 0.898 177.993 177.300 -0.343 0.000 1.150 278 P CA 1.292 63.961 63.100 -0.718 0.000 0.832 278 P CB 0.074 31.323 31.700 -0.752 0.000 0.787 279 E N -1.416 118.586 120.200 -0.330 0.000 2.051 279 E HA -0.183 4.167 4.350 0.000 0.000 0.192 279 E C 1.985 178.587 176.600 0.003 0.000 0.991 279 E CA 1.453 57.747 56.400 -0.177 0.000 0.799 279 E CB -0.968 28.593 29.700 -0.233 0.000 0.748 279 E HN 0.539 nan 8.360 nan 0.000 0.449 280 H N -0.838 118.152 119.070 -0.134 0.000 2.431 280 H HA 0.178 4.734 4.556 0.000 0.000 0.295 280 H C 0.296 175.565 175.328 -0.099 0.000 1.038 280 H CA 0.497 56.484 56.048 -0.102 0.000 1.360 280 H CB 0.441 30.152 29.762 -0.085 0.000 1.433 280 H HN -0.039 nan 8.280 nan 0.000 0.536 281 E N 1.030 121.232 120.200 0.004 0.000 3.588 281 E HA 0.080 4.430 4.350 0.000 0.000 0.213 281 E C -1.838 174.740 176.600 -0.038 0.000 1.168 281 E CA -1.570 54.816 56.400 -0.023 0.000 1.254 281 E CB 0.983 30.670 29.700 -0.020 0.000 1.302 281 E HN 0.331 nan 8.360 nan 0.000 0.429 282 P HA -0.226 nan 4.420 nan 0.000 0.216 282 P C 1.133 178.421 177.300 -0.021 0.000 1.153 282 P CA 1.184 64.256 63.100 -0.047 0.000 0.858 282 P CB 0.472 32.136 31.700 -0.059 0.000 0.789 283 L N -1.102 120.099 121.223 -0.038 0.000 2.044 283 L HA -0.086 4.254 4.340 0.000 0.000 0.205 283 L C 2.910 179.731 176.870 -0.083 0.000 1.075 283 L CA 1.277 56.084 54.840 -0.054 0.000 0.747 283 L CB -0.793 41.239 42.059 -0.045 0.000 0.903 283 L HN -0.130 nan 8.230 nan 0.000 0.435 284 I N -1.222 119.318 120.570 -0.050 0.000 2.252 284 I HA -0.339 3.831 4.170 0.000 0.000 0.245 284 I C 2.583 178.610 176.117 -0.149 0.000 1.102 284 I CA 1.431 62.694 61.300 -0.061 0.000 1.385 284 I CB -0.337 37.677 38.000 0.024 0.000 1.064 284 I HN 0.167 nan 8.210 nan 0.000 0.414 285 Y N 1.867 122.024 120.300 -0.238 0.000 2.128 285 Y HA -0.314 4.236 4.550 0.000 0.000 0.284 285 Y C 2.703 178.465 175.900 -0.230 0.000 1.154 285 Y CA 1.900 59.814 58.100 -0.310 0.000 1.149 285 Y CB -0.100 38.171 38.460 -0.314 0.000 0.976 285 Y HN -0.027 nan 8.280 nan 0.000 0.505 286 K N 0.035 120.390 120.400 -0.075 0.000 2.057 286 K HA -0.180 4.140 4.320 0.000 0.000 0.207 286 K C 2.171 178.614 176.600 -0.261 0.000 1.049 286 K CA 1.235 57.439 56.287 -0.139 0.000 0.931 286 K CB -0.394 32.048 32.500 -0.097 0.000 0.714 286 K HN 0.380 nan 8.250 nan 0.000 0.440 287 A N 0.427 123.040 122.820 -0.346 0.000 2.015 287 A HA -0.073 4.247 4.320 0.000 0.000 0.219 287 A C 1.963 179.264 177.584 -0.472 0.000 1.163 287 A CA 1.794 53.513 52.037 -0.529 0.000 0.646 287 A CB -0.248 18.119 19.000 -1.055 0.000 0.806 287 A HN 0.345 nan 8.150 nan 0.000 0.448 288 S N 0.098 115.570 115.700 -0.379 0.000 2.528 288 S HA 0.051 4.521 4.470 0.000 0.000 0.219 288 S C 0.730 175.305 174.600 -0.042 0.000 0.985 288 S CA -0.088 58.049 58.200 -0.104 0.000 0.914 288 S CB -0.059 63.124 63.200 -0.028 0.000 0.776 288 S HN 0.578 nan 8.310 nan 0.000 0.526 289 N N 2.987 121.583 118.700 -0.173 0.000 2.908 289 N HA 0.183 4.924 4.740 0.000 0.000 0.316 289 N C -0.514 174.943 175.510 -0.088 0.000 1.619 289 N CA -0.007 52.985 53.050 -0.097 0.000 1.045 289 N CB 0.518 38.879 38.487 -0.211 0.000 1.357 289 N HN 0.634 nan 8.380 nan 0.000 0.501 290 Q N -1.114 118.661 119.800 -0.042 0.000 2.630 290 Q HA 0.320 4.660 4.340 0.000 0.000 0.295 290 Q C -1.128 174.925 176.000 0.089 0.000 0.944 290 Q CA -0.848 54.930 55.803 -0.042 0.000 0.766 290 Q CB 1.085 29.690 28.738 -0.222 0.000 1.471 290 Q HN 0.015 nan 8.270 nan 0.000 0.416 291 F N 1.462 121.397 119.950 -0.026 0.000 2.563 291 F HA 0.045 4.572 4.527 0.000 0.000 0.363 291 F C 0.703 176.591 175.800 0.146 0.000 1.123 291 F CA 1.961 59.985 58.000 0.040 0.000 1.307 291 F CB 0.385 39.393 39.000 0.013 0.000 1.115 291 F HN 0.980 nan 8.300 nan 0.000 0.592 292 E N 0.470 120.339 120.200 -0.553 0.000 4.287 292 E HA -0.196 4.154 4.350 0.000 0.000 0.324 292 E C -0.083 176.451 176.600 -0.109 0.000 0.615 292 E CA 0.514 56.733 56.400 -0.302 0.000 1.912 292 E CB -1.407 28.322 29.700 0.048 0.000 1.832 292 E HN 0.685 nan 8.360 nan 0.000 0.494 293 A N 1.415 124.265 122.820 0.051 0.000 2.425 293 A HA 0.538 4.859 4.320 0.000 0.000 0.249 293 A C 0.105 177.699 177.584 0.017 0.000 1.084 293 A CA 0.204 52.304 52.037 0.106 0.000 0.781 293 A CB 0.150 19.272 19.000 0.204 0.000 1.019 293 A HN 0.228 nan 8.150 nan 0.000 0.490 294 I N 2.363 122.961 120.570 0.048 0.000 2.406 294 I HA 0.268 4.438 4.170 0.000 0.000 0.290 294 I C -0.679 175.435 176.117 -0.005 0.000 0.999 294 I CA -0.196 61.086 61.300 -0.029 0.000 1.124 294 I CB 1.574 39.574 38.000 -0.001 0.000 1.289 294 I HN 0.458 nan 8.210 nan 0.000 0.441 295 L N 6.373 127.544 121.223 -0.087 0.000 2.277 295 L HA 0.409 4.749 4.340 0.000 0.000 0.284 295 L C 0.138 176.912 176.870 -0.161 0.000 1.028 295 L CA -0.343 54.459 54.840 -0.064 0.000 0.835 295 L CB 1.036 43.036 42.059 -0.099 0.000 1.215 295 L HN 0.628 nan 8.230 nan 0.000 0.425 296 E N 4.779 124.917 120.200 -0.104 0.000 2.152 296 E HA 0.091 4.441 4.350 0.000 0.000 0.285 296 E C 0.032 176.598 176.600 -0.056 0.000 1.043 296 E CA -0.189 56.134 56.400 -0.128 0.000 0.839 296 E CB 0.410 30.109 29.700 -0.002 0.000 1.069 296 E HN 0.577 nan 8.360 nan 0.000 0.399 297 N N 1.200 119.849 118.700 -0.085 0.000 2.863 297 N HA -0.189 4.551 4.740 0.000 0.000 0.245 297 N C 0.119 175.590 175.510 -0.066 0.000 1.001 297 N CA 1.093 54.115 53.050 -0.046 0.000 0.901 297 N CB -1.841 36.658 38.487 0.021 0.000 1.124 297 N HN 0.415 nan 8.380 nan 0.000 0.582 298 V N -1.999 117.848 119.914 -0.111 0.000 3.051 298 V HA 0.486 4.606 4.120 0.000 0.000 0.306 298 V C 1.118 177.109 176.094 -0.171 0.000 1.083 298 V CA -0.635 61.571 62.300 -0.157 0.000 1.104 298 V CB 1.572 33.222 31.823 -0.289 0.000 1.027 298 V HN -0.054 nan 8.190 nan 0.000 0.483 299 V N 3.919 123.729 119.914 -0.174 0.000 2.465 299 V HA 0.505 4.625 4.120 0.000 0.000 0.279 299 V C 0.145 176.117 176.094 -0.203 0.000 1.045 299 V CA -0.104 62.107 62.300 -0.149 0.000 0.938 299 V CB 1.333 33.094 31.823 -0.104 0.000 0.986 299 V HN 0.898 nan 8.190 nan 0.000 0.467 300 V N 5.711 125.525 119.914 -0.166 0.000 2.588 300 V HA 0.470 4.590 4.120 0.000 0.000 0.304 300 V C -0.016 176.010 176.094 -0.114 0.000 1.042 300 V CA -0.833 61.366 62.300 -0.170 0.000 0.877 300 V CB 1.998 33.721 31.823 -0.166 0.000 0.996 300 V HN 0.954 nan 8.190 nan 0.000 0.425 301 N N 8.504 127.142 118.700 -0.104 0.000 2.438 301 N HA 0.161 4.901 4.740 0.000 0.000 0.267 301 N C -1.472 174.000 175.510 -0.064 0.000 1.222 301 N CA -0.979 52.026 53.050 -0.075 0.000 0.930 301 N CB 1.793 40.238 38.487 -0.070 0.000 1.083 301 N HN 0.531 nan 8.380 nan 0.000 0.476 302 P HA -0.134 nan 4.420 nan 0.000 0.219 302 P C 0.429 177.708 177.300 -0.034 0.000 1.146 302 P CA 1.258 64.333 63.100 -0.041 0.000 0.808 302 P CB 0.614 32.294 31.700 -0.034 0.000 0.779 303 E N 0.065 120.244 120.200 -0.035 0.000 2.099 303 E HA -0.031 4.319 4.350 0.000 0.000 0.191 303 E C 2.226 178.805 176.600 -0.035 0.000 0.962 303 E CA 1.368 57.750 56.400 -0.030 0.000 0.826 303 E CB -0.676 29.007 29.700 -0.028 0.000 0.788 303 E HN 0.356 nan 8.360 nan 0.000 0.461 304 S N 0.205 115.876 115.700 -0.049 0.000 2.528 304 S HA 0.036 4.506 4.470 0.000 0.000 0.219 304 S C 0.873 175.433 174.600 -0.066 0.000 0.985 304 S CA -0.117 58.044 58.200 -0.065 0.000 0.914 304 S CB 0.194 63.342 63.200 -0.086 0.000 0.776 304 S HN -0.004 nan 8.310 nan 0.000 0.526 305 R N 0.666 121.133 120.500 -0.055 0.000 3.863 305 R HA -0.082 4.258 4.340 0.000 0.000 0.313 305 R C -0.921 175.348 176.300 -0.052 0.000 1.202 305 R CA 0.595 56.668 56.100 -0.045 0.000 0.852 305 R CB -2.071 28.222 30.300 -0.011 0.000 1.292 305 R HN 0.478 nan 8.270 nan 0.000 0.519 306 R N 0.339 120.785 120.500 -0.091 0.000 2.308 306 R HA 0.310 4.651 4.340 0.000 0.000 0.305 306 R C 0.275 176.490 176.300 -0.142 0.000 1.053 306 R CA -0.643 55.397 56.100 -0.101 0.000 0.957 306 R CB 0.952 31.177 30.300 -0.125 0.000 1.022 306 R HN -0.125 nan 8.270 nan 0.000 0.461 307 V N 4.689 124.476 119.914 -0.213 0.000 2.521 307 V HA -0.003 4.117 4.120 0.000 0.000 0.286 307 V C 0.705 176.478 176.094 -0.535 0.000 1.034 307 V CA -0.096 61.883 62.300 -0.534 0.000 1.045 307 V CB 0.909 32.066 31.823 -1.110 0.000 0.974 307 V HN 0.460 nan 8.190 nan 0.000 0.480 308 Q N 4.535 124.096 119.800 -0.398 0.000 2.681 308 Q HA 0.133 4.473 4.340 0.000 0.000 0.222 308 Q C 0.508 176.400 176.000 -0.179 0.000 1.258 308 Q CA -0.064 55.623 55.803 -0.193 0.000 1.014 308 Q CB 0.331 29.002 28.738 -0.111 0.000 1.384 308 Q HN 0.869 nan 8.270 nan 0.000 0.570 309 W N 0.954 122.277 121.300 0.039 0.000 2.350 309 W HA -0.158 4.502 4.660 0.000 0.000 0.289 309 W C 0.957 177.496 176.519 0.032 0.000 1.215 309 W CA 0.796 58.169 57.345 0.046 0.000 1.236 309 W CB 0.189 29.701 29.460 0.087 0.000 1.130 309 W HN 0.429 nan 8.180 nan 0.000 0.541 310 D N -0.858 119.669 120.400 0.213 0.000 2.347 310 D HA -0.076 4.564 4.640 0.000 0.000 0.213 310 D C 0.126 176.472 176.300 0.077 0.000 0.985 310 D CA 0.945 55.025 54.000 0.134 0.000 0.879 310 D CB -0.439 40.423 40.800 0.102 0.000 0.919 310 D HN 0.004 nan 8.370 nan 0.000 0.526 311 D N 1.480 121.906 120.400 0.044 0.000 2.338 311 D HA -0.013 4.627 4.640 0.000 0.000 0.255 311 D C -0.038 176.269 176.300 0.011 0.000 1.237 311 D CA -0.159 53.848 54.000 0.012 0.000 0.883 311 D CB 0.621 41.409 40.800 -0.019 0.000 1.087 311 D HN 0.036 nan 8.370 nan 0.000 0.485 312 D N 0.921 121.331 120.400 0.017 0.000 2.427 312 D HA 0.037 4.677 4.640 0.000 0.000 0.224 312 D C 1.197 177.499 176.300 0.003 0.000 1.157 312 D CA -0.317 53.692 54.000 0.015 0.000 0.828 312 D CB 0.275 41.090 40.800 0.025 0.000 0.974 312 D HN 0.049 nan 8.370 nan 0.000 0.498 313 S N 0.621 116.317 115.700 -0.006 0.000 2.387 313 S HA -0.208 4.262 4.470 0.000 0.000 0.230 313 S C 1.666 176.258 174.600 -0.013 0.000 1.035 313 S CA 1.213 59.406 58.200 -0.011 0.000 1.014 313 S CB -0.025 63.165 63.200 -0.017 0.000 0.836 313 S HN 0.408 nan 8.310 nan 0.000 0.466 314 K N -0.565 119.826 120.400 -0.015 0.000 2.166 314 K HA 0.145 4.465 4.320 0.000 0.000 0.201 314 K C 0.788 177.383 176.600 -0.009 0.000 1.052 314 K CA 0.741 57.020 56.287 -0.014 0.000 0.969 314 K CB 0.256 32.746 32.500 -0.016 0.000 0.761 314 K HN 0.284 nan 8.250 nan 0.000 0.459 315 T N -1.305 113.248 114.554 -0.002 0.000 2.774 315 T HA 0.020 4.370 4.350 0.000 0.000 0.325 315 T C -0.956 173.752 174.700 0.013 0.000 1.753 315 T CA -0.669 61.432 62.100 0.002 0.000 1.024 315 T CB 1.536 70.406 68.868 0.004 0.000 1.628 315 T HN 0.107 nan 8.240 nan 0.000 0.497 316 E N 0.722 120.932 120.200 0.016 0.000 2.447 316 E HA 0.090 4.441 4.350 0.000 0.000 0.195 316 E C 0.581 177.201 176.600 0.034 0.000 1.028 316 E CA 0.058 56.475 56.400 0.028 0.000 0.876 316 E CB 0.147 29.864 29.700 0.027 0.000 0.885 316 E HN 0.424 nan 8.360 nan 0.000 0.500 317 N N 1.447 120.163 118.700 0.026 0.000 2.843 317 N HA -0.027 4.713 4.740 0.000 0.000 0.284 317 N C -0.975 174.565 175.510 0.049 0.000 1.274 317 N CA -0.015 53.055 53.050 0.032 0.000 1.045 317 N CB -0.027 38.469 38.487 0.015 0.000 1.370 317 N HN -0.026 nan 8.380 nan 0.000 0.525 318 T N -1.022 113.560 114.554 0.046 0.000 2.919 318 T HA 0.364 4.714 4.350 0.000 0.000 0.302 318 T C 0.219 174.934 174.700 0.025 0.000 1.031 318 T CA -0.489 61.641 62.100 0.048 0.000 1.127 318 T CB 1.097 70.002 68.868 0.062 0.000 0.952 318 T HN 0.059 nan 8.240 nan 0.000 0.540 319 R N 1.367 121.865 120.500 -0.003 0.000 2.888 319 R HA 0.731 5.071 4.340 0.000 0.000 0.266 319 R C -0.870 175.447 176.300 0.028 0.000 1.020 319 R CA -0.968 55.068 56.100 -0.108 0.000 0.963 319 R CB 1.838 31.860 30.300 -0.463 0.000 1.197 319 R HN 0.704 nan 8.270 nan 0.000 0.481 320 S N 0.028 115.763 115.700 0.057 0.000 2.605 320 S HA 0.352 4.822 4.470 0.000 0.000 0.308 320 S C -0.999 173.696 174.600 0.158 0.000 1.113 320 S CA -0.431 57.885 58.200 0.192 0.000 1.049 320 S CB 1.032 64.424 63.200 0.320 0.000 1.001 320 S HN 0.538 nan 8.310 nan 0.000 0.480 321 S N 4.457 120.279 115.700 0.203 0.000 2.451 321 S HA 0.831 5.301 4.470 0.000 0.000 0.301 321 S C -1.278 173.315 174.600 -0.012 0.000 1.116 321 S CA -0.451 57.799 58.200 0.083 0.000 1.093 321 S CB 0.299 63.696 63.200 0.329 0.000 1.017 321 S HN 0.816 nan 8.310 nan 0.000 0.482 322 Y N 1.485 121.708 120.300 -0.128 0.000 2.558 322 Y HA 0.673 5.223 4.550 0.000 0.000 0.333 322 Y C -3.204 172.459 175.900 -0.395 0.000 1.125 322 Y CA -2.631 55.270 58.100 -0.331 0.000 1.039 322 Y CB 0.302 38.570 38.460 -0.320 0.000 1.331 322 Y HN 0.393 nan 8.280 nan 0.000 0.456 323 P HA 0.127 nan 4.420 nan 0.000 0.269 323 P C 0.811 178.082 177.300 -0.049 0.000 1.209 323 P CA -0.116 62.855 63.100 -0.215 0.000 0.776 323 P CB 1.851 33.444 31.700 -0.179 0.000 0.876 324 I N 1.841 122.398 120.570 -0.022 0.000 2.700 324 I HA -0.234 3.936 4.170 0.000 0.000 0.261 324 I C 1.981 178.155 176.117 0.095 0.000 1.219 324 I CA 1.074 62.411 61.300 0.061 0.000 1.463 324 I CB -0.179 37.826 38.000 0.008 0.000 1.092 324 I HN 0.350 nan 8.210 nan 0.000 0.452 325 A N -0.531 122.341 122.820 0.085 0.000 2.125 325 A HA -0.232 4.088 4.320 0.000 0.000 0.219 325 A C 1.952 179.648 177.584 0.187 0.000 1.156 325 A CA 1.312 53.417 52.037 0.114 0.000 0.671 325 A CB -1.042 18.025 19.000 0.111 0.000 0.794 325 A HN 0.621 nan 8.150 nan 0.000 0.459 326 H N -1.161 117.924 119.070 0.025 0.000 2.495 326 H HA 0.138 4.694 4.556 0.000 0.000 0.287 326 H C -0.085 175.184 175.328 -0.100 0.000 1.033 326 H CA -0.055 55.957 56.048 -0.061 0.000 1.307 326 H CB 0.030 29.702 29.762 -0.150 0.000 1.401 326 H HN 0.325 nan 8.280 nan 0.000 0.555 327 L N 1.148 122.424 121.223 0.088 0.000 2.292 327 L HA 0.065 4.405 4.340 0.000 0.000 0.284 327 L C 1.427 178.306 176.870 0.015 0.000 1.065 327 L CA 0.002 54.858 54.840 0.026 0.000 0.806 327 L CB 1.861 43.959 42.059 0.064 0.000 1.175 327 L HN 0.210 nan 8.230 nan 0.000 0.431 328 E N 2.058 122.251 120.200 -0.012 0.000 2.102 328 E HA -0.113 4.237 4.350 0.000 0.000 0.190 328 E C 0.674 177.269 176.600 -0.010 0.000 0.971 328 E CA 0.312 56.704 56.400 -0.014 0.000 0.821 328 E CB 0.361 30.044 29.700 -0.028 0.000 0.777 328 E HN 0.584 nan 8.360 nan 0.000 0.460 329 N N 1.000 119.692 118.700 -0.014 0.000 3.245 329 N HA 0.050 4.790 4.740 0.000 0.000 0.296 329 N C -1.071 174.434 175.510 -0.008 0.000 1.254 329 N CA -0.200 52.841 53.050 -0.015 0.000 1.190 329 N CB 0.409 38.881 38.487 -0.025 0.000 1.460 329 N HN 0.013 nan 8.380 nan 0.000 0.538 330 V N -1.351 118.563 119.914 0.001 0.000 3.040 330 V HA 0.588 4.708 4.120 0.000 0.000 0.312 330 V C -0.062 176.038 176.094 0.009 0.000 1.115 330 V CA -1.102 61.203 62.300 0.009 0.000 0.998 330 V CB 1.618 33.453 31.823 0.020 0.000 1.042 330 V HN -0.145 nan 8.190 nan 0.000 0.433 331 V N 2.331 122.255 119.914 0.015 0.000 2.387 331 V HA 0.197 4.317 4.120 0.000 0.000 0.260 331 V C 1.482 177.585 176.094 0.016 0.000 1.054 331 V CA 0.273 62.582 62.300 0.016 0.000 0.967 331 V CB 0.007 31.845 31.823 0.025 0.000 1.036 331 V HN 1.103 nan 8.190 nan 0.000 0.481 332 E N 3.633 123.836 120.200 0.006 0.000 2.086 332 E HA -0.247 4.103 4.350 0.000 0.000 0.205 332 E C 2.303 178.895 176.600 -0.014 0.000 1.027 332 E CA 2.224 58.622 56.400 -0.004 0.000 0.830 332 E CB -0.133 29.562 29.700 -0.008 0.000 0.751 332 E HN 0.904 nan 8.360 nan 0.000 0.456 333 S N -1.646 114.050 115.700 -0.007 0.000 2.447 333 S HA 0.005 4.475 4.470 0.000 0.000 0.233 333 S C 1.784 176.392 174.600 0.013 0.000 1.006 333 S CA 0.947 59.138 58.200 -0.015 0.000 0.957 333 S CB -0.209 62.993 63.200 0.004 0.000 0.773 333 S HN 0.541 nan 8.310 nan 0.000 0.507 334 G N -0.033 108.794 108.800 0.045 0.000 2.155 334 G HA2 -0.217 3.743 3.960 0.000 0.000 0.257 334 G HA3 -0.217 3.743 3.960 0.000 0.000 0.257 334 G C -0.005 174.995 174.900 0.166 0.000 0.983 334 G CA 0.246 45.404 45.100 0.097 0.000 0.676 334 G HN 0.876 nan 8.290 nan 0.000 0.528 335 V N -0.384 119.608 119.914 0.131 0.000 2.735 335 V HA 0.965 5.085 4.120 0.000 0.000 0.310 335 V C 0.355 176.502 176.094 0.089 0.000 1.061 335 V CA -0.000 62.396 62.300 0.159 0.000 0.913 335 V CB 1.669 33.578 31.823 0.142 0.000 1.005 335 V HN 1.468 nan 8.190 nan 0.000 0.428 336 A N 2.520 125.381 122.820 0.067 0.000 2.529 336 A HA 0.975 5.295 4.320 0.000 0.000 0.296 336 A C 0.137 177.690 177.584 -0.052 0.000 1.205 336 A CA -0.059 51.980 52.037 0.002 0.000 0.671 336 A CB 0.996 19.984 19.000 -0.020 0.000 1.301 336 A HN 1.183 nan 8.150 nan 0.000 0.450 337 G N -1.157 107.590 108.800 -0.088 0.000 2.489 337 G HA2 0.484 4.444 3.960 0.000 0.000 0.271 337 G HA3 0.484 4.444 3.960 0.000 0.000 0.271 337 G C -0.265 174.472 174.900 -0.271 0.000 1.427 337 G CA -0.387 44.614 45.100 -0.165 0.000 1.057 337 G HN 0.681 nan 8.290 nan 0.000 0.532 338 H N 0.164 119.170 119.070 -0.105 0.000 2.629 338 H HA 0.209 4.765 4.556 0.000 0.000 0.357 338 H C -1.905 173.229 175.328 -0.323 0.000 1.121 338 H CA -1.177 54.719 56.048 -0.253 0.000 1.406 338 H CB 0.894 30.567 29.762 -0.148 0.000 1.456 338 H HN 0.073 nan 8.280 nan 0.000 0.579 339 P HA 0.048 nan 4.420 nan 0.000 0.267 339 P C 0.670 177.862 177.300 -0.179 0.000 1.205 339 P CA -0.141 62.713 63.100 -0.410 0.000 0.765 339 P CB 0.854 32.126 31.700 -0.713 0.000 0.828 340 R N 2.232 122.660 120.500 -0.120 0.000 2.237 340 R HA 0.384 4.724 4.340 0.000 0.000 0.195 340 R C 0.497 176.745 176.300 -0.087 0.000 0.956 340 R CA 0.209 56.276 56.100 -0.054 0.000 1.029 340 R CB -0.137 30.151 30.300 -0.019 0.000 0.972 340 R HN 0.475 nan 8.270 nan 0.000 0.493 341 A N 0.810 123.540 122.820 -0.150 0.000 2.486 341 A HA 0.725 5.046 4.320 0.000 0.000 0.300 341 A C -1.009 176.325 177.584 -0.417 0.000 1.048 341 A CA -0.588 51.296 52.037 -0.256 0.000 0.696 341 A CB 1.525 20.427 19.000 -0.163 0.000 1.278 341 A HN 0.069 nan 8.150 nan 0.000 0.405 342 I N 1.370 121.592 120.570 -0.581 0.000 2.498 342 I HA 0.501 4.671 4.170 0.000 0.000 0.290 342 I C -1.504 174.165 176.117 -0.747 0.000 1.032 342 I CA -0.348 60.659 61.300 -0.488 0.000 1.073 342 I CB 1.981 39.820 38.000 -0.269 0.000 1.251 342 I HN 0.567 nan 8.210 nan 0.000 0.426 343 F N 5.383 125.194 119.950 -0.231 0.000 2.467 343 F HA 0.507 5.034 4.527 0.000 0.000 0.336 343 F C -0.523 175.374 175.800 0.162 0.000 1.123 343 F CA -0.596 57.342 58.000 -0.102 0.000 0.964 343 F CB 1.308 40.237 39.000 -0.118 0.000 1.136 343 F HN 0.136 nan 8.300 nan 0.000 0.447 344 F N 4.297 124.396 119.950 0.248 0.000 2.361 344 F HA 0.476 5.003 4.527 0.000 0.000 0.364 344 F C -0.147 175.773 175.800 0.201 0.000 1.120 344 F CA -1.550 56.551 58.000 0.168 0.000 1.102 344 F CB 0.806 40.020 39.000 0.357 0.000 1.183 344 F HN 0.184 nan 8.300 nan 0.000 0.476 345 L N 2.991 124.396 121.223 0.303 0.000 2.307 345 L HA 0.610 4.950 4.340 0.000 0.000 0.282 345 L C 0.066 177.112 176.870 0.294 0.000 1.051 345 L CA -0.317 54.675 54.840 0.253 0.000 0.804 345 L CB 1.375 43.532 42.059 0.163 0.000 1.197 345 L HN 0.457 nan 8.230 nan 0.000 0.431 346 S N 1.499 117.361 115.700 0.269 0.000 2.571 346 S HA 0.578 5.048 4.470 0.000 0.000 0.284 346 S C -0.262 174.454 174.600 0.193 0.000 1.128 346 S CA -0.607 57.737 58.200 0.239 0.000 0.970 346 S CB 1.985 65.423 63.200 0.397 0.000 1.039 346 S HN 0.673 nan 8.310 nan 0.000 0.485 347 A N 2.340 125.236 122.820 0.126 0.000 2.910 347 A HA 0.391 4.711 4.320 0.000 0.000 0.316 347 A C -0.182 177.597 177.584 0.325 0.000 1.493 347 A CA -0.449 51.723 52.037 0.224 0.000 1.150 347 A CB -0.478 18.649 19.000 0.210 0.000 1.159 347 A HN 0.681 nan 8.150 nan 0.000 0.526 348 D N 2.871 123.537 120.400 0.443 0.000 2.367 348 D HA 0.350 4.990 4.640 0.000 0.000 0.255 348 D C 1.161 177.857 176.300 0.659 0.000 1.300 348 D CA 0.588 54.942 54.000 0.591 0.000 0.959 348 D CB 0.678 41.858 40.800 0.633 0.000 1.064 348 D HN 0.426 nan 8.370 nan 0.000 0.509 349 A N 3.569 126.655 122.820 0.442 0.000 2.209 349 A HA -0.109 4.211 4.320 0.000 0.000 0.212 349 A C 1.105 178.681 177.584 -0.013 0.000 1.158 349 A CA 0.590 52.602 52.037 -0.042 0.000 0.742 349 A CB -0.503 18.165 19.000 -0.553 0.000 0.790 349 A HN 0.661 nan 8.150 nan 0.000 0.472 350 Y N -0.785 119.664 120.300 0.250 0.000 2.544 350 Y HA 0.275 4.825 4.550 0.000 0.000 0.286 350 Y C 1.933 178.093 175.900 0.433 0.000 1.141 350 Y CA 0.299 58.570 58.100 0.285 0.000 1.299 350 Y CB -0.088 38.548 38.460 0.294 0.000 1.030 350 Y HN 0.431 nan 8.280 nan 0.000 0.543 351 G N -0.093 109.070 108.800 0.605 0.000 2.198 351 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 351 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 351 G C 0.730 176.080 174.900 0.749 0.000 1.025 351 G CA 0.580 46.081 45.100 0.668 0.000 0.769 351 G HN 0.287 nan 8.290 nan 0.000 0.507 352 V N -0.012 120.215 119.914 0.522 0.000 2.581 352 V HA 0.279 4.399 4.120 0.000 0.000 0.240 352 V C 1.884 178.167 176.094 0.315 0.000 1.054 352 V CA 0.969 63.457 62.300 0.314 0.000 1.076 352 V CB -0.158 31.741 31.823 0.126 0.000 0.748 352 V HN 0.407 nan 8.190 nan 0.000 0.474 353 L N 3.454 124.819 121.223 0.237 0.000 2.453 353 L HA 0.190 4.530 4.340 0.000 0.000 0.272 353 L C -1.947 175.061 176.870 0.231 0.000 1.182 353 L CA -1.279 53.641 54.840 0.133 0.000 0.858 353 L CB 0.069 42.208 42.059 0.134 0.000 1.120 353 L HN 0.158 nan 8.230 nan 0.000 0.474 354 P HA 0.103 nan 4.420 nan 0.000 0.272 354 P C -2.204 175.135 177.300 0.066 0.000 1.240 354 P CA -1.497 61.693 63.100 0.150 0.000 0.791 354 P CB 0.204 31.960 31.700 0.093 0.000 0.978 355 P HA -0.022 nan 4.420 nan 0.000 0.219 355 P C 0.679 177.831 177.300 -0.247 0.000 1.146 355 P CA 1.610 64.469 63.100 -0.402 0.000 0.808 355 P CB 0.467 31.708 31.700 -0.764 0.000 0.779 356 I N -2.190 118.289 120.570 -0.151 0.000 2.787 356 I HA 0.588 4.758 4.170 0.000 0.000 0.294 356 I C -2.042 174.008 176.117 -0.112 0.000 1.365 356 I CA -1.197 60.039 61.300 -0.107 0.000 1.029 356 I CB 2.197 40.150 38.000 -0.079 0.000 1.313 356 I HN -0.174 nan 8.210 nan 0.000 0.431 357 A N 6.269 128.987 122.820 -0.169 0.000 2.486 357 A HA 0.710 5.030 4.320 0.000 0.000 0.300 357 A C -1.287 176.221 177.584 -0.127 0.000 1.048 357 A CA -0.694 51.176 52.037 -0.277 0.000 0.696 357 A CB 1.869 20.230 19.000 -1.065 0.000 1.278 357 A HN 0.761 nan 8.150 nan 0.000 0.405 358 R N 2.034 122.518 120.500 -0.026 0.000 2.254 358 R HA 0.606 4.946 4.340 0.000 0.000 0.318 358 R C -1.117 175.057 176.300 -0.210 0.000 1.031 358 R CA -0.330 55.653 56.100 -0.195 0.000 0.905 358 R CB 0.357 30.542 30.300 -0.193 0.000 1.050 358 R HN 0.707 nan 8.270 nan 0.000 0.456 359 L N 3.167 124.228 121.223 -0.270 0.000 2.343 359 L HA 0.395 4.735 4.340 0.000 0.000 0.275 359 L C 0.590 177.392 176.870 -0.112 0.000 1.056 359 L CA -0.786 53.995 54.840 -0.099 0.000 0.804 359 L CB 1.790 43.834 42.059 -0.024 0.000 1.203 359 L HN 0.766 nan 8.230 nan 0.000 0.440 360 S N 1.151 116.840 115.700 -0.017 0.000 2.681 360 S HA 0.372 4.842 4.470 0.000 0.000 0.270 360 S C -2.044 172.551 174.600 -0.008 0.000 1.209 360 S CA -1.147 57.030 58.200 -0.038 0.000 0.988 360 S CB 1.248 64.440 63.200 -0.013 0.000 1.006 360 S HN 0.386 nan 8.310 nan 0.000 0.558 361 P HA -0.051 nan 4.420 nan 0.000 0.215 361 P C 0.997 178.325 177.300 0.046 0.000 1.153 361 P CA 1.202 64.299 63.100 -0.005 0.000 0.853 361 P CB -0.014 31.668 31.700 -0.030 0.000 0.788 362 E N -0.225 120.001 120.200 0.044 0.000 2.072 362 E HA -0.173 4.177 4.350 0.000 0.000 0.191 362 E C 1.925 178.599 176.600 0.124 0.000 0.985 362 E CA 1.215 57.655 56.400 0.066 0.000 0.801 362 E CB -0.777 28.939 29.700 0.027 0.000 0.750 362 E HN 0.409 nan 8.360 nan 0.000 0.452 363 E N 0.270 120.560 120.200 0.149 0.000 2.106 363 E HA -0.111 4.239 4.350 0.000 0.000 0.192 363 E C 2.030 178.912 176.600 0.471 0.000 0.984 363 E CA 0.837 57.413 56.400 0.294 0.000 0.806 363 E CB -0.146 29.757 29.700 0.338 0.000 0.750 363 E HN 0.268 nan 8.360 nan 0.000 0.458 364 A N 1.158 124.184 122.820 0.343 0.000 1.883 364 A HA -0.227 4.093 4.320 0.000 0.000 0.217 364 A C 2.168 180.071 177.584 0.532 0.000 1.186 364 A CA 1.508 53.813 52.037 0.446 0.000 0.624 364 A CB -0.461 18.644 19.000 0.175 0.000 0.822 364 A HN 0.158 nan 8.150 nan 0.000 0.444 365 M N -2.552 117.240 119.600 0.321 0.000 2.175 365 M HA -0.115 4.365 4.480 0.000 0.000 0.264 365 M C 2.231 178.709 176.300 0.297 0.000 1.063 365 M CA 1.788 57.264 55.300 0.293 0.000 1.119 365 M CB -0.393 32.322 32.600 0.192 0.000 1.377 365 M HN 0.633 nan 8.290 nan 0.000 0.415 366 Y N -0.044 120.302 120.300 0.077 0.000 2.145 366 Y HA -0.299 4.251 4.550 0.000 0.000 0.286 366 Y C 1.849 177.643 175.900 -0.177 0.000 1.145 366 Y CA 1.882 59.857 58.100 -0.208 0.000 1.148 366 Y CB -0.409 37.716 38.460 -0.559 0.000 0.981 366 Y HN 0.124 nan 8.280 nan 0.000 0.507 367 Y N -1.750 118.806 120.300 0.428 0.000 2.373 367 Y HA -0.144 4.406 4.550 0.000 0.000 0.293 367 Y C 2.148 178.059 175.900 0.019 0.000 1.129 367 Y CA 1.185 59.516 58.100 0.384 0.000 1.226 367 Y CB -0.804 38.020 38.460 0.607 0.000 1.000 367 Y HN 0.272 nan 8.280 nan 0.000 0.549 368 F N 0.011 119.896 119.950 -0.107 0.000 2.146 368 F HA -0.156 4.371 4.527 0.000 0.000 0.298 368 F C 1.778 177.340 175.800 -0.397 0.000 1.096 368 F CA 1.420 59.160 58.000 -0.432 0.000 1.275 368 F CB -0.543 38.359 39.000 -0.163 0.000 1.008 368 F HN -0.059 nan 8.300 nan 0.000 0.480 369 L N -0.803 120.240 121.223 -0.299 0.000 2.217 369 L HA -0.167 4.173 4.340 0.000 0.000 0.211 369 L C 2.448 179.016 176.870 -0.502 0.000 1.107 369 L CA 1.086 55.596 54.840 -0.551 0.000 0.783 369 L CB -0.613 41.213 42.059 -0.387 0.000 0.919 369 L HN 0.084 nan 8.230 nan 0.000 0.442 370 S N -0.242 115.302 115.700 -0.259 0.000 2.357 370 S HA -0.029 4.441 4.470 0.000 0.000 0.221 370 S C 1.369 175.934 174.600 -0.058 0.000 1.031 370 S CA 0.833 59.038 58.200 0.009 0.000 0.982 370 S CB -0.442 62.967 63.200 0.348 0.000 0.853 370 S HN 0.582 nan 8.310 nan 0.000 0.458 371 G N 1.629 110.126 108.800 -0.506 0.000 2.372 371 G HA2 -0.292 3.668 3.960 0.000 0.000 0.297 371 G HA3 -0.292 3.668 3.960 0.000 0.000 0.297 371 G C -0.259 174.503 174.900 -0.230 0.000 1.005 371 G CA 0.485 44.981 45.100 -1.007 0.000 1.173 371 G HN 0.552 nan 8.290 nan 0.000 0.511 372 Y N 0.585 120.854 120.300 -0.051 0.000 2.301 372 Y HA 0.702 5.252 4.550 0.000 0.000 0.325 372 Y C 0.440 176.364 175.900 0.040 0.000 1.203 372 Y CA 0.054 58.067 58.100 -0.145 0.000 1.255 372 Y CB 2.068 40.433 38.460 -0.157 0.000 1.232 372 Y HN 0.432 nan 8.280 nan 0.000 0.501 373 T N 3.724 117.557 114.554 -1.202 0.000 2.893 373 T HA 0.684 5.034 4.350 0.000 0.000 0.337 373 T C -1.889 172.291 174.700 -0.868 0.000 1.587 373 T CA -0.211 61.312 62.100 -0.962 0.000 1.066 373 T CB 0.497 69.202 68.868 -0.271 0.000 1.414 373 T HN 1.006 nan 8.240 nan 0.000 0.488 374 A N 3.333 125.890 122.820 -0.440 0.000 2.324 374 A HA 0.919 5.239 4.320 0.000 0.000 0.330 374 A C -0.333 177.189 177.584 -0.104 0.000 1.165 374 A CA -0.732 51.232 52.037 -0.122 0.000 0.813 374 A CB 0.870 19.944 19.000 0.123 0.000 1.197 374 A HN 0.642 nan 8.150 nan 0.000 0.484 375 R N 0.400 120.831 120.500 -0.114 0.000 2.668 375 R HA 0.816 5.156 4.340 0.000 0.000 0.279 375 R C -0.662 175.489 176.300 -0.249 0.000 0.976 375 R CA -0.584 55.436 56.100 -0.133 0.000 0.978 375 R CB 1.408 31.657 30.300 -0.084 0.000 1.133 375 R HN 0.825 nan 8.270 nan 0.000 0.484 387 R N 1.610 122.025 120.500 -0.141 0.000 2.360 387 R HA 0.734 5.074 4.340 0.000 0.000 0.318 387 R C -0.276 176.099 176.300 0.125 0.000 0.950 387 R CA -0.340 55.782 56.100 0.037 0.000 0.837 387 R CB 1.552 31.853 30.300 0.001 0.000 1.165 387 R HN 0.683 nan 8.270 nan 0.000 0.458 388 A N 3.232 126.232 122.820 0.299 0.000 2.440 388 A HA 0.344 4.664 4.320 0.000 0.000 0.251 388 A C -0.439 177.125 177.584 -0.034 0.000 1.089 388 A CA 0.215 52.386 52.037 0.223 0.000 0.779 388 A CB 0.730 19.889 19.000 0.265 0.000 1.022 388 A HN 0.716 nan 8.150 nan 0.000 0.492 389 T N 1.950 116.333 114.554 -0.285 0.000 2.861 389 T HA 0.618 4.968 4.350 0.000 0.000 0.287 389 T C -1.143 173.275 174.700 -0.470 0.000 1.003 389 T CA 0.059 62.025 62.100 -0.222 0.000 0.977 389 T CB 0.586 69.379 68.868 -0.125 0.000 0.996 389 T HN 0.356 nan 8.240 nan 0.000 0.448 390 F N 1.560 121.528 119.950 0.030 0.000 2.496 390 F HA 0.539 5.066 4.527 0.000 0.000 0.341 390 F C 0.460 176.240 175.800 -0.032 0.000 1.134 390 F CA -0.776 57.219 58.000 -0.008 0.000 0.968 390 F CB 1.958 40.948 39.000 -0.018 0.000 1.205 390 F HN 0.424 nan 8.300 nan 0.000 0.436 391 S N 3.097 118.821 115.700 0.040 0.000 2.667 391 S HA 0.719 5.189 4.470 0.000 0.000 0.304 391 S C -0.132 174.365 174.600 -0.173 0.000 1.135 391 S CA -0.594 57.598 58.200 -0.013 0.000 1.125 391 S CB 0.300 63.511 63.200 0.018 0.000 0.996 391 S HN 0.813 nan 8.310 nan 0.000 0.474 392 A N 2.899 125.612 122.820 -0.177 0.000 2.598 392 A HA 0.205 4.525 4.320 0.000 0.000 0.239 392 A C 1.456 178.722 177.584 -0.530 0.000 1.032 392 A CA 0.637 52.410 52.037 -0.440 0.000 0.760 392 A CB -1.286 17.437 19.000 -0.461 0.000 0.946 392 A HN 1.830 nan 8.150 nan 0.000 0.512 393 C N 0.413 119.153 119.300 -0.933 0.000 4.265 393 C HA -0.235 4.225 4.460 0.000 0.000 0.287 393 C C 0.772 175.605 174.990 -0.263 0.000 1.451 393 C CA 0.724 59.028 59.018 -1.189 0.000 1.966 393 C CB -3.257 24.057 27.740 -0.710 0.000 1.302 393 C HN 1.680 nan 8.230 nan 0.000 0.794 394 F N -2.122 117.721 119.950 -0.178 0.000 3.069 394 F HA -0.134 4.393 4.527 0.000 0.000 0.285 394 F C 1.121 177.150 175.800 0.382 0.000 0.827 394 F CA 1.692 59.772 58.000 0.133 0.000 1.108 394 F CB -1.598 37.567 39.000 0.274 0.000 1.252 394 F HN 0.801 nan 8.300 nan 0.000 0.483 395 G N -1.733 107.271 108.800 0.339 0.000 5.609 395 G HA2 0.498 4.458 3.960 0.000 0.000 0.195 395 G HA3 0.498 4.458 3.960 0.000 0.000 0.195 395 G C 0.723 175.648 174.900 0.042 0.000 0.749 395 G CA 0.095 45.437 45.100 0.403 0.000 0.662 395 G HN 0.632 nan 8.290 nan 0.000 0.288 396 A N 1.492 124.284 122.820 -0.047 0.000 1.927 396 A HA 0.008 4.328 4.320 0.000 0.000 0.220 396 A C 0.438 177.944 177.584 -0.129 0.000 1.185 396 A CA 2.145 54.166 52.037 -0.027 0.000 0.639 396 A CB -0.881 18.155 19.000 0.060 0.000 0.820 396 A HN 0.356 nan 8.150 nan 0.000 0.451 397 P HA -0.081 nan 4.420 nan 0.000 0.228 397 P C 0.227 177.137 177.300 -0.649 0.000 1.151 397 P CA 0.825 63.532 63.100 -0.656 0.000 0.770 397 P CB -0.109 31.040 31.700 -0.920 0.000 0.786 398 F N -2.164 117.785 119.950 -0.001 0.000 2.654 398 F HA 0.259 4.786 4.527 0.000 0.000 0.303 398 F C 0.677 176.378 175.800 -0.166 0.000 1.099 398 F CA -0.626 57.320 58.000 -0.090 0.000 1.270 398 F CB -0.533 38.383 39.000 -0.141 0.000 1.024 398 F HN -0.260 nan 8.300 nan 0.000 0.548 399 L N 4.073 125.313 121.223 0.028 0.000 2.257 399 L HA 0.308 4.648 4.340 0.000 0.000 0.290 399 L C -1.371 175.663 176.870 0.273 0.000 1.044 399 L CA -1.455 53.417 54.840 0.053 0.000 0.810 399 L CB 1.321 43.386 42.059 0.011 0.000 1.193 399 L HN -0.194 nan 8.230 nan 0.000 0.425 400 P HA 0.030 nan 4.420 nan 0.000 0.235 400 P C 0.223 177.669 177.300 0.242 0.000 1.177 400 P CA 0.789 64.020 63.100 0.218 0.000 0.785 400 P CB 0.704 32.519 31.700 0.191 0.000 0.885 401 M N -1.300 118.511 119.600 0.352 0.000 2.724 401 M HA 0.287 4.767 4.480 0.000 0.000 0.310 401 M C 0.505 176.894 176.300 0.149 0.000 1.217 401 M CA -1.031 54.407 55.300 0.231 0.000 0.894 401 M CB 1.645 34.276 32.600 0.053 0.000 1.719 401 M HN -0.139 nan 8.290 nan 0.000 0.479 402 H N 1.935 120.883 119.070 -0.204 0.000 2.928 402 H HA 0.037 4.593 4.556 0.000 0.000 0.338 402 H C -1.987 173.079 175.328 -0.436 0.000 1.047 402 H CA -0.404 55.228 56.048 -0.694 0.000 1.435 402 H CB 0.999 30.466 29.762 -0.492 0.000 1.428 402 H HN 0.279 nan 8.280 nan 0.000 0.590 403 P HA -0.162 nan 4.420 nan 0.000 0.217 403 P C 1.391 178.554 177.300 -0.228 0.000 1.151 403 P CA 1.988 64.762 63.100 -0.544 0.000 0.849 403 P CB -0.113 31.067 31.700 -0.868 0.000 0.787 404 G N -0.618 108.095 108.800 -0.145 0.000 2.450 404 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 404 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 404 G C 1.599 176.502 174.900 0.003 0.000 1.130 404 G CA 0.652 45.784 45.100 0.054 0.000 0.760 404 G HN 0.179 nan 8.290 nan 0.000 0.557 405 V N -0.091 119.777 119.914 -0.077 0.000 2.295 405 V HA -0.220 3.900 4.120 0.000 0.000 0.246 405 V C 2.427 178.372 176.094 -0.248 0.000 1.049 405 V CA 1.728 63.886 62.300 -0.237 0.000 1.024 405 V CB -0.692 30.869 31.823 -0.436 0.000 0.648 405 V HN 0.471 nan 8.190 nan 0.000 0.447 406 Y N 0.471 120.833 120.300 0.102 0.000 2.220 406 Y HA -0.012 4.538 4.550 0.000 0.000 0.291 406 Y C 2.522 178.618 175.900 0.327 0.000 1.129 406 Y CA 1.097 59.382 58.100 0.309 0.000 1.161 406 Y CB -1.015 37.687 38.460 0.404 0.000 0.997 406 Y HN 0.167 nan 8.280 nan 0.000 0.522 407 A N 0.275 123.344 122.820 0.415 0.000 1.933 407 A HA -0.222 4.098 4.320 0.000 0.000 0.218 407 A C 2.212 179.818 177.584 0.037 0.000 1.175 407 A CA 1.832 54.070 52.037 0.335 0.000 0.628 407 A CB -0.612 18.533 19.000 0.242 0.000 0.814 407 A HN 0.381 nan 8.150 nan 0.000 0.444 408 R N -1.118 119.378 120.500 -0.006 0.000 2.096 408 R HA -0.010 4.330 4.340 0.000 0.000 0.235 408 R C 2.269 178.463 176.300 -0.177 0.000 1.127 408 R CA 1.709 57.761 56.100 -0.079 0.000 0.968 408 R CB -0.311 29.947 30.300 -0.070 0.000 0.861 408 R HN 0.597 nan 8.270 nan 0.000 0.440 409 M N -0.333 119.137 119.600 -0.217 0.000 2.132 409 M HA -0.157 4.323 4.480 0.000 0.000 0.263 409 M C 2.072 177.951 176.300 -0.702 0.000 1.065 409 M CA 1.220 56.303 55.300 -0.362 0.000 1.122 409 M CB -0.314 32.155 32.600 -0.218 0.000 1.365 409 M HN 0.170 nan 8.290 nan 0.000 0.411 410 L N 0.765 121.427 121.223 -0.936 0.000 2.042 410 L HA -0.068 4.272 4.340 0.000 0.000 0.210 410 L C 2.304 178.865 176.870 -0.515 0.000 1.076 410 L CA 2.183 56.414 54.840 -1.016 0.000 0.749 410 L CB -1.240 40.274 42.059 -0.909 0.000 0.893 410 L HN 0.257 nan 8.230 nan 0.000 0.432 411 G N -1.162 107.440 108.800 -0.329 0.000 2.440 411 G HA2 -0.257 3.704 3.960 0.000 0.000 0.218 411 G HA3 -0.257 3.704 3.960 0.000 0.000 0.218 411 G C 1.471 176.237 174.900 -0.224 0.000 1.154 411 G CA 0.729 45.709 45.100 -0.199 0.000 0.767 411 G HN 0.417 nan 8.290 nan 0.000 0.552 412 E N 0.584 120.621 120.200 -0.271 0.000 2.072 412 E HA -0.049 4.301 4.350 0.000 0.000 0.191 412 E C 2.644 179.047 176.600 -0.328 0.000 0.985 412 E CA 0.592 56.836 56.400 -0.260 0.000 0.801 412 E CB -0.159 29.397 29.700 -0.241 0.000 0.750 412 E HN 0.226 nan 8.360 nan 0.000 0.452 413 K N 0.625 120.736 120.400 -0.482 0.000 2.057 413 K HA -0.054 4.266 4.320 0.000 0.000 0.207 413 K C 2.304 178.717 176.600 -0.311 0.000 1.049 413 K CA 0.672 56.576 56.287 -0.638 0.000 0.931 413 K CB -0.409 31.260 32.500 -1.384 0.000 0.714 413 K HN 0.228 nan 8.250 nan 0.000 0.440 414 I N 0.314 120.754 120.570 -0.217 0.000 2.315 414 I HA -0.219 3.951 4.170 0.000 0.000 0.248 414 I C 2.719 178.787 176.117 -0.083 0.000 1.117 414 I CA 0.850 62.119 61.300 -0.051 0.000 1.404 414 I CB -0.214 37.750 38.000 -0.059 0.000 1.071 414 I HN 0.154 nan 8.210 nan 0.000 0.419 415 R N 1.445 121.862 120.500 -0.139 0.000 2.096 415 R HA -0.211 4.129 4.340 0.000 0.000 0.235 415 R C 2.291 178.488 176.300 -0.172 0.000 1.127 415 R CA 1.641 57.660 56.100 -0.135 0.000 0.968 415 R CB -0.034 30.185 30.300 -0.136 0.000 0.861 415 R HN 0.210 nan 8.270 nan 0.000 0.440 416 K N -1.118 119.121 120.400 -0.268 0.000 2.137 416 K HA -0.077 4.243 4.320 0.000 0.000 0.202 416 K C 1.213 177.503 176.600 -0.517 0.000 1.052 416 K CA 1.020 57.051 56.287 -0.426 0.000 0.961 416 K CB 0.206 32.342 32.500 -0.607 0.000 0.741 416 K HN 0.345 nan 8.250 nan 0.000 0.452 417 H N -0.743 118.282 119.070 -0.075 0.000 2.705 417 H HA 0.265 4.821 4.556 0.000 0.000 0.269 417 H C 0.211 175.556 175.328 0.029 0.000 0.998 417 H CA 0.575 56.621 56.048 -0.002 0.000 1.193 417 H CB 0.842 30.686 29.762 0.138 0.000 1.485 417 H HN 0.254 nan 8.280 nan 0.000 0.521 418 A N 2.325 125.185 122.820 0.067 0.000 2.462 418 A HA -0.161 4.159 4.320 0.000 0.000 0.294 418 A C -1.868 175.733 177.584 0.027 0.000 1.461 418 A CA 0.139 52.188 52.037 0.020 0.000 0.765 418 A CB -1.641 17.348 19.000 -0.018 0.000 1.071 418 A HN 0.313 nan 8.150 nan 0.000 0.401 419 P HA 0.341 nan 4.420 nan 0.000 0.274 419 P C -0.078 177.150 177.300 -0.121 0.000 1.246 419 P CA -0.351 62.744 63.100 -0.008 0.000 0.795 419 P CB 0.598 32.308 31.700 0.016 0.000 1.006 420 R N 0.146 120.533 120.500 -0.187 0.000 2.357 420 R HA 0.475 4.815 4.340 0.000 0.000 0.296 420 R C -0.555 175.411 176.300 -0.558 0.000 1.052 420 R CA -0.715 55.169 56.100 -0.360 0.000 0.988 420 R CB 0.869 31.006 30.300 -0.273 0.000 1.025 420 R HN 0.266 nan 8.270 nan 0.000 0.469 421 V N 4.340 123.821 119.914 -0.721 0.000 2.495 421 V HA 0.411 4.531 4.120 0.000 0.000 0.298 421 V C -1.049 174.505 176.094 -0.900 0.000 1.031 421 V CA -0.828 61.033 62.300 -0.731 0.000 0.871 421 V CB 1.226 32.735 31.823 -0.523 0.000 0.988 421 V HN 0.605 nan 8.190 nan 0.000 0.432 422 Y N 3.785 123.748 120.300 -0.561 0.000 2.499 422 Y HA 0.691 5.241 4.550 0.000 0.000 0.347 422 Y C -0.403 175.358 175.900 -0.232 0.000 0.987 422 Y CA -1.037 56.853 58.100 -0.350 0.000 1.044 422 Y CB 1.968 40.273 38.460 -0.257 0.000 1.245 422 Y HN 0.519 nan 8.280 nan 0.000 0.461 423 L N 3.441 124.641 121.223 -0.039 0.000 2.272 423 L HA 0.728 5.068 4.340 0.000 0.000 0.289 423 L C -1.259 175.622 176.870 0.018 0.000 1.032 423 L CA -0.568 54.273 54.840 0.001 0.000 0.810 423 L CB 0.912 42.805 42.059 -0.276 0.000 1.205 423 L HN 0.465 nan 8.230 nan 0.000 0.422 424 V N 4.871 124.867 119.914 0.138 0.000 2.409 424 V HA 0.403 4.523 4.120 0.000 0.000 0.291 424 V C -0.235 175.915 176.094 0.093 0.000 1.020 424 V CA -0.754 61.595 62.300 0.081 0.000 0.848 424 V CB 1.473 33.363 31.823 0.112 0.000 0.990 424 V HN 0.794 nan 8.190 nan 0.000 0.430 425 N N 3.272 121.998 118.700 0.043 0.000 2.469 425 N HA 0.128 4.868 4.740 0.000 0.000 0.239 425 N C 0.935 176.511 175.510 0.109 0.000 1.053 425 N CA -0.050 53.092 53.050 0.154 0.000 0.937 425 N CB 1.324 39.963 38.487 0.254 0.000 1.163 425 N HN 0.766 nan 8.380 nan 0.000 0.509 426 T N -0.181 114.445 114.554 0.119 0.000 3.235 426 T HA 0.288 4.638 4.350 0.000 0.000 0.251 426 T C 1.081 175.834 174.700 0.088 0.000 1.060 426 T CA -0.090 62.051 62.100 0.069 0.000 0.949 426 T CB 0.091 68.970 68.868 0.019 0.000 1.020 426 T HN 0.322 nan 8.240 nan 0.000 0.564 427 G N 0.302 109.231 108.800 0.214 0.000 3.380 427 G HA2 0.453 4.413 3.960 0.000 0.000 0.188 427 G HA3 0.453 4.413 3.960 0.000 0.000 0.188 427 G C -0.492 174.307 174.900 -0.168 0.000 1.892 427 G CA -0.783 44.382 45.100 0.108 0.000 0.912 427 G HN 0.459 nan 8.290 nan 0.000 0.609 428 W N -0.464 120.890 121.300 0.089 0.000 2.578 428 W HA 0.613 5.273 4.660 0.000 0.000 0.346 428 W C -0.275 176.061 176.519 -0.305 0.000 1.075 428 W CA -0.289 56.962 57.345 -0.157 0.000 1.233 428 W CB 1.815 31.264 29.460 -0.019 0.000 1.358 428 W HN 0.423 nan 8.180 nan 0.000 0.574 429 T N -1.301 112.949 114.554 -0.505 0.000 2.883 429 T HA 0.488 4.839 4.350 0.000 0.000 0.301 429 T C 0.469 174.968 174.700 -0.336 0.000 1.158 429 T CA 0.560 62.377 62.100 -0.471 0.000 1.007 429 T CB 1.336 69.569 68.868 -1.059 0.000 1.186 429 T HN 0.895 nan 8.240 nan 0.000 0.499 430 G N 0.581 109.371 108.800 -0.016 0.000 2.179 430 G HA2 0.256 4.216 3.960 0.000 0.000 0.260 430 G HA3 0.256 4.216 3.960 0.000 0.000 0.260 430 G C 1.026 175.723 174.900 -0.339 0.000 0.977 430 G CA 0.569 45.671 45.100 0.003 0.000 0.641 430 G HN 2.058 nan 8.290 nan 0.000 0.533 431 G N -1.866 106.555 108.800 -0.631 0.000 2.359 431 G HA2 0.507 4.467 3.960 0.000 0.000 0.314 431 G HA3 0.507 4.467 3.960 0.000 0.000 0.314 431 G C -3.091 171.471 174.900 -0.564 0.000 1.364 431 G CA 0.014 44.314 45.100 -1.333 0.000 0.978 431 G HN 0.452 nan 8.290 nan 0.000 0.615 432 P HA 0.279 nan 4.420 nan 0.000 0.272 432 P C -0.371 176.802 177.300 -0.213 0.000 1.254 432 P CA -0.304 62.708 63.100 -0.147 0.000 0.795 432 P CB 0.213 31.851 31.700 -0.104 0.000 1.022 433 Y N 0.717 120.751 120.300 -0.442 0.000 2.717 433 Y HA 0.238 4.788 4.550 0.000 0.000 0.330 433 Y C 1.635 177.321 175.900 -0.355 0.000 1.217 433 Y CA 2.031 59.717 58.100 -0.691 0.000 1.506 433 Y CB -0.570 37.389 38.460 -0.834 0.000 1.268 433 Y HN 0.746 nan 8.280 nan 0.000 0.561 434 G N 2.880 111.179 108.800 -0.835 0.000 2.241 434 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 434 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 434 G C 0.456 175.194 174.900 -0.270 0.000 0.998 434 G CA 0.414 45.196 45.100 -0.530 0.000 0.621 434 G HN 0.735 nan 8.290 nan 0.000 0.519 435 V N 0.484 120.256 119.914 -0.236 0.000 2.911 435 V HA 0.522 4.642 4.120 0.000 0.000 0.237 435 V C 2.076 178.095 176.094 -0.123 0.000 1.156 435 V CA 1.628 63.818 62.300 -0.182 0.000 1.180 435 V CB 0.055 31.728 31.823 -0.249 0.000 0.932 435 V HN 0.777 nan 8.190 nan 0.000 0.483 436 G N -0.488 108.242 108.800 -0.117 0.000 2.525 436 G HA2 0.460 4.420 3.960 0.000 0.000 0.287 436 G HA3 0.460 4.420 3.960 0.000 0.000 0.287 436 G C -0.915 174.120 174.900 0.224 0.000 1.350 436 G CA 0.001 45.110 45.100 0.015 0.000 1.039 436 G HN 0.399 nan 8.290 nan 0.000 0.513 437 Y N -2.317 118.024 120.300 0.069 0.000 2.602 437 Y HA 0.759 5.309 4.550 0.000 0.000 0.342 437 Y C 0.029 175.762 175.900 -0.279 0.000 1.029 437 Y CA -1.903 56.203 58.100 0.011 0.000 1.080 437 Y CB 1.173 39.581 38.460 -0.087 0.000 1.284 437 Y HN 0.584 nan 8.280 nan 0.000 0.485 438 R N 1.690 121.889 120.500 -0.503 0.000 2.390 438 R HA 0.365 4.705 4.340 0.000 0.000 0.291 438 R C -1.203 174.814 176.300 -0.472 0.000 1.070 438 R CA -0.542 54.986 56.100 -0.952 0.000 1.014 438 R CB 0.292 29.999 30.300 -0.989 0.000 1.007 438 R HN 0.772 nan 8.270 nan 0.000 0.466 439 F N 6.326 126.027 119.950 -0.415 0.000 2.612 439 F HA 0.014 4.541 4.527 0.000 0.000 0.389 439 F C -1.167 174.557 175.800 -0.126 0.000 1.055 439 F CA -0.611 57.266 58.000 -0.204 0.000 1.232 439 F CB 0.313 39.209 39.000 -0.173 0.000 1.044 439 F HN 0.412 nan 8.300 nan 0.000 0.560 440 P HA 0.029 nan 4.420 nan 0.000 0.271 440 P C 0.783 178.097 177.300 0.023 0.000 1.218 440 P CA -0.170 62.965 63.100 0.058 0.000 0.780 440 P CB 1.049 32.785 31.700 0.060 0.000 0.901 441 L N 2.756 123.955 121.223 -0.040 0.000 2.081 441 L HA -0.159 4.181 4.340 0.000 0.000 0.212 441 L C -0.553 176.273 176.870 -0.073 0.000 1.080 441 L CA 2.028 56.825 54.840 -0.072 0.000 0.754 441 L CB -2.010 39.987 42.059 -0.103 0.000 0.893 441 L HN 0.374 nan 8.230 nan 0.000 0.433 442 P HA -0.138 nan 4.420 nan 0.000 0.218 442 P C 1.871 179.138 177.300 -0.055 0.000 1.148 442 P CA 1.081 64.146 63.100 -0.057 0.000 0.822 442 P CB 0.108 31.782 31.700 -0.042 0.000 0.784 443 V N -0.750 119.146 119.914 -0.030 0.000 2.307 443 V HA -0.214 3.906 4.120 0.000 0.000 0.245 443 V C 2.289 178.308 176.094 -0.125 0.000 1.045 443 V CA 2.461 64.736 62.300 -0.040 0.000 1.024 443 V CB -1.745 30.106 31.823 0.047 0.000 0.651 443 V HN 0.167 nan 8.190 nan 0.000 0.449 444 T N -0.291 114.172 114.554 -0.151 0.000 2.746 444 T HA -0.187 4.163 4.350 0.000 0.000 0.267 444 T C 2.078 176.671 174.700 -0.180 0.000 1.039 444 T CA 1.467 63.444 62.100 -0.205 0.000 1.142 444 T CB -0.235 68.524 68.868 -0.181 0.000 0.866 444 T HN 0.393 nan 8.240 nan 0.000 0.444 445 R N 0.880 121.291 120.500 -0.149 0.000 2.081 445 R HA 0.015 4.355 4.340 0.000 0.000 0.235 445 R C 2.840 179.059 176.300 -0.136 0.000 1.131 445 R CA 1.296 57.306 56.100 -0.150 0.000 0.960 445 R CB -0.502 29.723 30.300 -0.126 0.000 0.856 445 R HN 0.363 nan 8.270 nan 0.000 0.436 446 A N 1.216 123.967 122.820 -0.114 0.000 1.940 446 A HA -0.139 4.181 4.320 0.000 0.000 0.219 446 A C 2.174 179.691 177.584 -0.113 0.000 1.176 446 A CA 1.195 53.173 52.037 -0.097 0.000 0.631 446 A CB -0.498 18.457 19.000 -0.075 0.000 0.814 446 A HN 0.184 nan 8.150 nan 0.000 0.446 447 L N -1.332 119.806 121.223 -0.141 0.000 2.056 447 L HA -0.149 4.191 4.340 0.000 0.000 0.207 447 L C 2.432 179.199 176.870 -0.173 0.000 1.078 447 L CA 0.642 55.389 54.840 -0.155 0.000 0.749 447 L CB -0.436 41.511 42.059 -0.186 0.000 0.901 447 L HN 0.293 nan 8.230 nan 0.000 0.433 448 L N 0.074 121.173 121.223 -0.207 0.000 2.093 448 L HA -0.205 4.135 4.340 0.000 0.000 0.208 448 L C 2.551 179.319 176.870 -0.170 0.000 1.085 448 L CA 1.648 56.323 54.840 -0.276 0.000 0.755 448 L CB -0.736 41.090 42.059 -0.389 0.000 0.904 448 L HN 0.189 nan 8.230 nan 0.000 0.435 449 K N -0.505 119.815 120.400 -0.132 0.000 2.057 449 K HA -0.179 4.141 4.320 0.000 0.000 0.207 449 K C 2.047 178.609 176.600 -0.063 0.000 1.049 449 K CA 1.381 57.618 56.287 -0.083 0.000 0.931 449 K CB -0.092 32.363 32.500 -0.076 0.000 0.714 449 K HN 0.268 nan 8.250 nan 0.000 0.440 450 A N 1.038 123.812 122.820 -0.077 0.000 1.902 450 A HA -0.088 4.232 4.320 0.000 0.000 0.217 450 A C 2.327 179.876 177.584 -0.058 0.000 1.181 450 A CA 1.842 53.843 52.037 -0.061 0.000 0.623 450 A CB -0.773 18.184 19.000 -0.071 0.000 0.818 450 A HN 0.500 nan 8.150 nan 0.000 0.443 451 A N -0.348 122.402 122.820 -0.116 0.000 1.898 451 A HA 0.010 4.330 4.320 0.000 0.000 0.216 451 A C 2.143 179.713 177.584 -0.022 0.000 1.181 451 A CA 1.421 53.343 52.037 -0.192 0.000 0.620 451 A CB -0.558 18.102 19.000 -0.567 0.000 0.819 451 A HN 0.462 nan 8.150 nan 0.000 0.442 452 L N 0.404 121.646 121.223 0.033 0.000 2.141 452 L HA -0.135 4.205 4.340 0.000 0.000 0.209 452 L C 2.838 179.732 176.870 0.041 0.000 1.094 452 L CA 1.470 56.353 54.840 0.073 0.000 0.763 452 L CB -0.332 41.766 42.059 0.066 0.000 0.908 452 L HN 0.599 nan 8.230 nan 0.000 0.437 453 S N -0.971 114.740 115.700 0.019 0.000 2.496 453 S HA 0.092 4.562 4.470 0.000 0.000 0.224 453 S C 1.589 176.205 174.600 0.026 0.000 0.996 453 S CA 0.548 58.758 58.200 0.016 0.000 0.927 453 S CB 0.414 63.615 63.200 0.002 0.000 0.774 453 S HN 0.530 nan 8.310 nan 0.000 0.524 454 G N 0.454 109.277 108.800 0.039 0.000 2.176 454 G HA2 -0.168 3.792 3.960 0.000 0.000 0.232 454 G HA3 -0.168 3.792 3.960 0.000 0.000 0.232 454 G C 0.947 175.879 174.900 0.054 0.000 0.986 454 G CA 0.102 45.235 45.100 0.054 0.000 0.643 454 G HN 1.162 nan 8.290 nan 0.000 0.522 455 A N -0.020 122.821 122.820 0.035 0.000 2.019 455 A HA 0.345 4.665 4.320 0.000 0.000 0.219 455 A C 2.217 179.828 177.584 0.046 0.000 1.164 455 A CA 1.656 53.709 52.037 0.027 0.000 0.644 455 A CB -0.256 18.745 19.000 0.002 0.000 0.805 455 A HN 0.806 nan 8.150 nan 0.000 0.449 456 L N -0.579 120.690 121.223 0.077 0.000 2.554 456 L HA 0.003 4.343 4.340 0.000 0.000 0.226 456 L C 1.841 178.868 176.870 0.262 0.000 1.137 456 L CA 0.258 55.184 54.840 0.142 0.000 0.863 456 L CB -0.235 41.934 42.059 0.183 0.000 0.985 456 L HN 0.324 nan 8.230 nan 0.000 0.451 457 E N 0.542 120.848 120.200 0.177 0.000 2.299 457 E HA -0.051 4.299 4.350 0.000 0.000 0.193 457 E C 0.427 177.111 176.600 0.140 0.000 0.998 457 E CA 0.630 57.122 56.400 0.152 0.000 0.851 457 E CB 0.020 29.773 29.700 0.088 0.000 0.795 457 E HN 0.573 nan 8.360 nan 0.000 0.492 458 N N 0.295 119.063 118.700 0.114 0.000 2.458 458 N HA 0.076 4.816 4.740 0.000 0.000 0.274 458 N C -0.472 175.081 175.510 0.071 0.000 1.242 458 N CA -0.168 52.932 53.050 0.083 0.000 0.904 458 N CB 1.301 39.818 38.487 0.049 0.000 1.206 458 N HN -0.100 nan 8.380 nan 0.000 0.510 459 V N -3.174 116.799 119.914 0.098 0.000 3.001 459 V HA 0.766 4.886 4.120 0.000 0.000 0.314 459 V C -2.781 173.333 176.094 0.034 0.000 1.099 459 V CA -2.693 59.611 62.300 0.007 0.000 0.989 459 V CB 1.957 33.714 31.823 -0.111 0.000 1.040 459 V HN -0.154 nan 8.190 nan 0.000 0.434 460 P HA 0.476 nan 4.420 nan 0.000 0.275 460 P C -1.594 175.675 177.300 -0.052 0.000 1.227 460 P CA 0.217 63.339 63.100 0.035 0.000 0.781 460 P CB 0.207 31.912 31.700 0.009 0.000 0.906 461 Y N 1.124 121.438 120.300 0.025 0.000 2.630 461 Y HA 0.632 5.182 4.550 0.000 0.000 0.337 461 Y C 0.834 176.755 175.900 0.036 0.000 1.051 461 Y CA -0.516 57.603 58.100 0.033 0.000 1.121 461 Y CB 2.033 40.514 38.460 0.034 0.000 1.299 461 Y HN 0.273 nan 8.280 nan 0.000 0.498 462 R N 0.697 121.334 120.500 0.229 0.000 2.651 462 R HA 0.623 4.963 4.340 0.000 0.000 0.278 462 R C -1.436 174.969 176.300 0.174 0.000 1.010 462 R CA -1.169 55.020 56.100 0.150 0.000 0.896 462 R CB 1.571 31.927 30.300 0.095 0.000 1.211 462 R HN 0.416 nan 8.270 nan 0.000 0.456 463 R N 1.775 122.350 120.500 0.126 0.000 2.298 463 R HA 0.088 4.429 4.340 0.000 0.000 0.310 463 R C -0.439 175.926 176.300 0.109 0.000 1.068 463 R CA -0.328 55.842 56.100 0.118 0.000 0.957 463 R CB 0.785 31.121 30.300 0.059 0.000 1.003 463 R HN 0.713 nan 8.270 nan 0.000 0.454 464 D N 4.414 124.900 120.400 0.144 0.000 2.450 464 D HA 0.014 4.654 4.640 0.000 0.000 0.247 464 D C -1.507 174.805 176.300 0.020 0.000 1.162 464 D CA -1.437 52.633 54.000 0.117 0.000 0.879 464 D CB 1.370 42.242 40.800 0.121 0.000 1.163 464 D HN 0.156 nan 8.370 nan 0.000 0.472 465 P HA -0.138 nan 4.420 nan 0.000 0.215 465 P C 1.401 178.659 177.300 -0.069 0.000 1.153 465 P CA 0.575 63.672 63.100 -0.005 0.000 0.853 465 P CB 0.395 32.109 31.700 0.025 0.000 0.788 466 V N -2.198 117.677 119.914 -0.065 0.000 2.374 466 V HA -0.057 4.063 4.120 0.000 0.000 0.241 466 V C 1.848 177.648 176.094 -0.490 0.000 1.034 466 V CA 1.444 63.598 62.300 -0.244 0.000 1.037 466 V CB -1.091 30.596 31.823 -0.227 0.000 0.682 466 V HN -0.062 nan 8.190 nan 0.000 0.463 467 F N 0.826 120.513 119.950 -0.439 0.000 2.743 467 F HA 0.400 4.927 4.527 0.000 0.000 0.297 467 F C 2.066 177.395 175.800 -0.784 0.000 1.131 467 F CA 0.783 58.333 58.000 -0.750 0.000 1.426 467 F CB -0.434 37.791 39.000 -1.293 0.000 1.116 467 F HN 0.282 nan 8.300 nan 0.000 0.583 468 G N 0.766 109.333 108.800 -0.387 0.000 2.353 468 G HA2 -0.364 3.596 3.960 0.000 0.000 0.258 468 G HA3 -0.364 3.596 3.960 0.000 0.000 0.258 468 G C 0.585 175.435 174.900 -0.083 0.000 1.013 468 G CA 0.465 45.434 45.100 -0.218 0.000 0.622 468 G HN 0.443 nan 8.290 nan 0.000 0.535 469 F N 0.639 120.632 119.950 0.073 0.000 2.440 469 F HA 0.683 5.210 4.527 0.000 0.000 0.323 469 F C 0.704 176.535 175.800 0.052 0.000 1.192 469 F CA -1.024 57.001 58.000 0.042 0.000 1.252 469 F CB 0.529 39.545 39.000 0.028 0.000 1.214 469 F HN 0.112 nan 8.300 nan 0.000 0.578 470 E N 0.991 121.379 120.200 0.313 0.000 2.316 470 E HA 0.344 4.694 4.350 0.000 0.000 0.275 470 E C -0.996 175.832 176.600 0.379 0.000 1.029 470 E CA -0.513 56.041 56.400 0.258 0.000 0.871 470 E CB 1.808 31.497 29.700 -0.017 0.000 1.022 470 E HN 0.394 nan 8.360 nan 0.000 0.418 471 V N 5.685 125.856 119.914 0.428 0.000 2.487 471 V HA 0.280 4.400 4.120 0.000 0.000 0.298 471 V C -2.147 173.993 176.094 0.076 0.000 1.028 471 V CA -2.130 60.328 62.300 0.263 0.000 0.860 471 V CB 1.636 33.574 31.823 0.191 0.000 0.991 471 V HN 0.615 nan 8.190 nan 0.000 0.427 472 P HA 0.180 nan 4.420 nan 0.000 0.271 472 P C 0.591 177.705 177.300 -0.311 0.000 1.216 472 P CA 0.019 62.673 63.100 -0.744 0.000 0.771 472 P CB 1.358 32.668 31.700 -0.650 0.000 0.864 473 L N 1.602 122.662 121.223 -0.272 0.000 2.395 473 L HA 0.020 4.360 4.340 0.000 0.000 0.218 473 L C 1.298 178.105 176.870 -0.104 0.000 1.130 473 L CA 1.061 55.828 54.840 -0.121 0.000 0.826 473 L CB -0.307 41.707 42.059 -0.075 0.000 0.941 473 L HN 0.555 nan 8.230 nan 0.000 0.451 474 E N -0.997 119.116 120.200 -0.146 0.000 2.430 474 E HA 0.743 5.093 4.350 0.000 0.000 0.279 474 E C -1.334 175.197 176.600 -0.115 0.000 1.003 474 E CA -1.101 55.240 56.400 -0.099 0.000 0.801 474 E CB 2.188 31.846 29.700 -0.070 0.000 1.313 474 E HN -0.123 nan 8.360 nan 0.000 0.459 475 A N 1.721 124.494 122.820 -0.078 0.000 2.480 475 A HA 0.519 4.839 4.320 0.000 0.000 0.289 475 A C -2.779 174.774 177.584 -0.052 0.000 1.044 475 A CA -1.347 50.645 52.037 -0.074 0.000 0.761 475 A CB 1.180 20.129 19.000 -0.085 0.000 1.289 475 A HN 0.495 nan 8.150 nan 0.000 0.401 476 P HA 0.233 nan 4.420 nan 0.000 0.264 476 P C 1.014 178.292 177.300 -0.037 0.000 1.183 476 P CA 1.898 64.978 63.100 -0.034 0.000 0.763 476 P CB 0.764 32.447 31.700 -0.029 0.000 0.807 477 G N 1.219 110.002 108.800 -0.030 0.000 2.148 477 G HA2 -0.180 3.781 3.960 0.000 0.000 0.254 477 G HA3 -0.180 3.781 3.960 0.000 0.000 0.254 477 G C -0.158 174.725 174.900 -0.029 0.000 0.981 477 G CA 0.054 45.136 45.100 -0.029 0.000 0.670 477 G HN 0.599 nan 8.290 nan 0.000 0.528 478 V N 0.559 120.457 119.914 -0.027 0.000 2.686 478 V HA 0.502 4.622 4.120 0.000 0.000 0.306 478 V C -2.181 173.910 176.094 -0.004 0.000 1.065 478 V CA -1.710 60.579 62.300 -0.019 0.000 0.894 478 V CB 2.322 34.121 31.823 -0.040 0.000 1.004 478 V HN 0.092 nan 8.190 nan 0.000 0.424 479 P HA 0.118 nan 4.420 nan 0.000 0.267 479 P C 0.455 177.773 177.300 0.030 0.000 1.209 479 P CA -0.148 62.969 63.100 0.028 0.000 0.763 479 P CB 0.618 32.348 31.700 0.050 0.000 0.816 480 Q N 2.498 122.308 119.800 0.016 0.000 2.234 480 Q HA -0.249 4.091 4.340 0.000 0.000 0.206 480 Q C 1.170 177.190 176.000 0.033 0.000 0.980 480 Q CA 1.909 57.718 55.803 0.011 0.000 0.869 480 Q CB -0.752 27.986 28.738 -0.000 0.000 0.912 480 Q HN 0.374 nan 8.270 nan 0.000 0.436 481 E N 0.983 121.212 120.200 0.049 0.000 2.097 481 E HA -0.132 4.218 4.350 0.000 0.000 0.196 481 E C 1.832 178.493 176.600 0.103 0.000 1.000 481 E CA 1.542 57.983 56.400 0.068 0.000 0.804 481 E CB -0.314 29.430 29.700 0.074 0.000 0.740 481 E HN 0.429 nan 8.360 nan 0.000 0.454 482 L N 0.132 121.435 121.223 0.133 0.000 2.275 482 L HA -0.109 4.231 4.340 0.000 0.000 0.215 482 L C 2.047 179.031 176.870 0.191 0.000 1.119 482 L CA 0.560 55.529 54.840 0.216 0.000 0.790 482 L CB -0.375 41.859 42.059 0.290 0.000 0.919 482 L HN 0.180 nan 8.230 nan 0.000 0.443 483 L N -0.575 120.706 121.223 0.096 0.000 2.275 483 L HA -0.096 4.244 4.340 0.000 0.000 0.215 483 L C 1.085 177.997 176.870 0.069 0.000 1.119 483 L CA 0.621 55.493 54.840 0.054 0.000 0.790 483 L CB -0.399 41.658 42.059 -0.003 0.000 0.919 483 L HN 0.304 nan 8.230 nan 0.000 0.443 484 N N 0.512 119.255 118.700 0.070 0.000 2.706 484 N HA 0.144 4.884 4.740 0.000 0.000 0.240 484 N C -1.783 173.745 175.510 0.030 0.000 1.039 484 N CA -1.855 51.221 53.050 0.044 0.000 0.888 484 N CB 1.362 39.856 38.487 0.012 0.000 1.128 484 N HN -0.126 nan 8.380 nan 0.000 0.512 485 P HA -0.226 nan 4.420 nan 0.000 0.217 485 P C 1.286 178.437 177.300 -0.248 0.000 1.151 485 P CA 1.063 64.215 63.100 0.087 0.000 0.849 485 P CB 0.558 32.416 31.700 0.263 0.000 0.787 486 R N 0.366 120.437 120.500 -0.715 0.000 2.091 486 R HA -0.127 4.213 4.340 0.000 0.000 0.238 486 R C 2.090 178.167 176.300 -0.371 0.000 1.136 486 R CA 1.365 56.767 56.100 -1.163 0.000 0.959 486 R CB -0.317 29.459 30.300 -0.873 0.000 0.856 486 R HN 0.052 nan 8.270 nan 0.000 0.437 487 E N -0.305 119.802 120.200 -0.156 0.000 2.478 487 E HA -0.082 4.268 4.350 0.000 0.000 0.198 487 E C 1.549 178.195 176.600 0.076 0.000 1.046 487 E CA 1.344 57.735 56.400 -0.016 0.000 0.870 487 E CB 0.296 29.994 29.700 -0.002 0.000 0.818 487 E HN 0.563 nan 8.360 nan 0.000 0.527 488 T N -3.453 111.183 114.554 0.138 0.000 3.057 488 T HA -0.007 4.343 4.350 0.000 0.000 0.254 488 T C 0.469 175.347 174.700 0.297 0.000 1.094 488 T CA -0.350 61.877 62.100 0.212 0.000 1.088 488 T CB -0.110 68.895 68.868 0.228 0.000 0.934 488 T HN -0.070 nan 8.240 nan 0.000 0.497 489 W N 1.352 122.678 121.300 0.043 0.000 2.261 489 W HA 0.743 5.403 4.660 0.000 0.000 0.323 489 W C 1.487 178.050 176.519 0.073 0.000 1.243 489 W CA -0.868 56.534 57.345 0.096 0.000 1.210 489 W CB 0.869 30.432 29.460 0.171 0.000 1.149 489 W HN 0.177 nan 8.180 nan 0.000 0.562 490 A N 1.715 124.671 122.820 0.226 0.000 1.877 490 A HA -0.159 4.161 4.320 0.000 0.000 0.216 490 A C 0.741 178.440 177.584 0.192 0.000 1.186 490 A CA 1.613 53.742 52.037 0.153 0.000 0.620 490 A CB -0.504 18.545 19.000 0.082 0.000 0.822 490 A HN 0.496 nan 8.150 nan 0.000 0.443 491 D N -0.715 119.847 120.400 0.270 0.000 2.412 491 D HA 0.321 4.961 4.640 0.000 0.000 0.224 491 D C 0.631 177.135 176.300 0.339 0.000 1.093 491 D CA -0.267 53.890 54.000 0.262 0.000 0.850 491 D CB 0.854 41.800 40.800 0.243 0.000 1.046 491 D HN 0.236 nan 8.370 nan 0.000 0.507 492 K N 2.047 122.580 120.400 0.221 0.000 2.283 492 K HA -0.066 4.254 4.320 0.000 0.000 0.202 492 K C 1.158 177.854 176.600 0.160 0.000 1.048 492 K CA 0.652 57.039 56.287 0.168 0.000 0.948 492 K CB 0.529 33.078 32.500 0.082 0.000 0.742 492 K HN 0.382 nan 8.250 nan 0.000 0.458 493 E N 0.742 121.033 120.200 0.150 0.000 2.112 493 E HA -0.075 4.275 4.350 0.000 0.000 0.190 493 E C 2.013 178.691 176.600 0.130 0.000 0.979 493 E CA 0.882 57.351 56.400 0.116 0.000 0.814 493 E CB -0.157 29.602 29.700 0.097 0.000 0.762 493 E HN 0.281 nan 8.360 nan 0.000 0.460 494 A N 0.576 123.525 122.820 0.215 0.000 1.969 494 A HA -0.182 4.138 4.320 0.000 0.000 0.218 494 A C 2.105 179.780 177.584 0.153 0.000 1.169 494 A CA 1.172 53.381 52.037 0.286 0.000 0.635 494 A CB -0.677 18.599 19.000 0.460 0.000 0.810 494 A HN 0.324 nan 8.150 nan 0.000 0.445 495 Y N 1.208 121.399 120.300 -0.181 0.000 2.133 495 Y HA -0.211 4.339 4.550 0.000 0.000 0.287 495 Y C 1.879 177.514 175.900 -0.442 0.000 1.134 495 Y CA 2.035 59.591 58.100 -0.907 0.000 1.133 495 Y CB -0.168 37.761 38.460 -0.886 0.000 0.987 495 Y HN 0.335 nan 8.280 nan 0.000 0.502 496 D N -0.062 120.288 120.400 -0.085 0.000 2.158 496 D HA -0.207 4.433 4.640 0.000 0.000 0.197 496 D C 2.033 178.245 176.300 -0.147 0.000 0.995 496 D CA 1.387 55.339 54.000 -0.080 0.000 0.846 496 D CB -0.276 40.540 40.800 0.028 0.000 0.941 496 D HN 0.465 nan 8.370 nan 0.000 0.456 497 Q N 0.088 119.834 119.800 -0.091 0.000 2.119 497 Q HA -0.144 4.196 4.340 0.000 0.000 0.201 497 Q C 2.150 178.111 176.000 -0.064 0.000 0.972 497 Q CA 0.945 56.722 55.803 -0.042 0.000 0.847 497 Q CB -0.266 28.490 28.738 0.031 0.000 0.903 497 Q HN 0.343 nan 8.270 nan 0.000 0.433 498 Q N 0.302 120.019 119.800 -0.138 0.000 2.123 498 Q HA -0.010 4.330 4.340 0.000 0.000 0.199 498 Q C 1.841 177.741 176.000 -0.167 0.000 0.966 498 Q CA 1.540 57.298 55.803 -0.075 0.000 0.845 498 Q CB -0.250 28.453 28.738 -0.059 0.000 0.907 498 Q HN 0.323 nan 8.270 nan 0.000 0.439 499 A N 0.497 123.082 122.820 -0.391 0.000 1.933 499 A HA -0.175 4.145 4.320 0.000 0.000 0.218 499 A C 2.022 179.526 177.584 -0.133 0.000 1.175 499 A CA 1.443 53.332 52.037 -0.247 0.000 0.628 499 A CB -0.408 18.382 19.000 -0.350 0.000 0.814 499 A HN 0.379 nan 8.150 nan 0.000 0.444 500 R N -0.468 119.945 120.500 -0.144 0.000 2.090 500 R HA -0.075 4.265 4.340 0.000 0.000 0.228 500 R C 2.323 178.578 176.300 -0.075 0.000 1.110 500 R CA 1.370 57.396 56.100 -0.123 0.000 0.973 500 R CB -0.318 29.928 30.300 -0.090 0.000 0.869 500 R HN 0.590 nan 8.270 nan 0.000 0.440 501 K N 1.028 121.404 120.400 -0.040 0.000 2.032 501 K HA -0.177 4.143 4.320 0.000 0.000 0.209 501 K C 2.061 178.641 176.600 -0.033 0.000 1.048 501 K CA 1.210 57.494 56.287 -0.005 0.000 0.927 501 K CB -0.102 32.431 32.500 0.055 0.000 0.712 501 K HN 0.018 nan 8.250 nan 0.000 0.441 502 L N 0.998 122.180 121.223 -0.068 0.000 2.056 502 L HA -0.035 4.305 4.340 0.000 0.000 0.207 502 L C 2.206 179.184 176.870 0.180 0.000 1.078 502 L CA 1.997 56.805 54.840 -0.054 0.000 0.749 502 L CB -0.785 41.267 42.059 -0.010 0.000 0.901 502 L HN 0.241 nan 8.230 nan 0.000 0.433 503 A N -0.377 122.466 122.820 0.039 0.000 1.908 503 A HA -0.230 4.090 4.320 0.000 0.000 0.218 503 A C 2.422 180.017 177.584 0.018 0.000 1.181 503 A CA 1.812 53.784 52.037 -0.108 0.000 0.627 503 A CB -0.541 18.213 19.000 -0.409 0.000 0.818 503 A HN 0.504 nan 8.150 nan 0.000 0.445 504 R N -0.667 119.832 120.500 -0.003 0.000 2.096 504 R HA -0.032 4.308 4.340 0.000 0.000 0.235 504 R C 2.050 178.371 176.300 0.034 0.000 1.127 504 R CA 1.362 57.466 56.100 0.007 0.000 0.968 504 R CB -0.511 29.787 30.300 -0.004 0.000 0.861 504 R HN 0.525 nan 8.270 nan 0.000 0.440 505 L N -0.567 120.692 121.223 0.061 0.000 2.046 505 L HA -0.169 4.171 4.340 0.000 0.000 0.208 505 L C 2.186 178.989 176.870 -0.112 0.000 1.077 505 L CA 1.336 56.199 54.840 0.040 0.000 0.747 505 L CB -0.444 41.702 42.059 0.145 0.000 0.896 505 L HN 0.081 nan 8.230 nan 0.000 0.432 506 F N 0.044 119.986 119.950 -0.013 0.000 2.102 506 F HA -0.255 4.272 4.527 0.000 0.000 0.298 506 F C 2.886 178.649 175.800 -0.062 0.000 1.105 506 F CA 1.380 59.350 58.000 -0.050 0.000 1.239 506 F CB -0.238 38.897 39.000 0.225 0.000 0.991 506 F HN 0.086 nan 8.300 nan 0.000 0.474 507 Q N 0.207 120.134 119.800 0.211 0.000 2.124 507 Q HA -0.200 4.141 4.340 0.000 0.000 0.202 507 Q C 2.108 178.150 176.000 0.070 0.000 0.977 507 Q CA 1.481 57.382 55.803 0.164 0.000 0.850 507 Q CB -0.553 28.232 28.738 0.079 0.000 0.901 507 Q HN 0.543 nan 8.270 nan 0.000 0.429 508 E N 0.612 120.800 120.200 -0.020 0.000 2.077 508 E HA -0.175 4.175 4.350 0.000 0.000 0.193 508 E C 1.821 178.338 176.600 -0.139 0.000 0.989 508 E CA 1.052 57.412 56.400 -0.066 0.000 0.800 508 E CB -0.057 29.603 29.700 -0.067 0.000 0.746 508 E HN 0.283 nan 8.360 nan 0.000 0.452 509 N N 0.019 118.553 118.700 -0.277 0.000 2.142 509 N HA -0.171 4.569 4.740 0.000 0.000 0.186 509 N C 1.441 176.829 175.510 -0.203 0.000 1.023 509 N CA 0.812 53.632 53.050 -0.383 0.000 0.852 509 N CB -0.173 37.726 38.487 -0.980 0.000 0.998 509 N HN 0.051 nan 8.380 nan 0.000 0.424 510 F N 1.545 121.364 119.950 -0.218 0.000 2.365 510 F HA -0.023 4.504 4.527 0.000 0.000 0.300 510 F C 2.372 178.114 175.800 -0.098 0.000 1.090 510 F CA 0.940 58.882 58.000 -0.096 0.000 1.408 510 F CB -0.385 38.553 39.000 -0.103 0.000 1.060 510 F HN 0.233 nan 8.300 nan 0.000 0.534 511 Q N 0.720 120.456 119.800 -0.106 0.000 2.152 511 Q HA -0.281 4.059 4.340 0.000 0.000 0.206 511 Q C 1.969 177.776 176.000 -0.321 0.000 0.985 511 Q CA 2.119 57.832 55.803 -0.151 0.000 0.863 511 Q CB -0.142 28.537 28.738 -0.098 0.000 0.904 511 Q HN 0.413 nan 8.270 nan 0.000 0.422 512 K N -0.733 119.360 120.400 -0.511 0.000 2.152 512 K HA -0.178 4.142 4.320 0.000 0.000 0.206 512 K C 1.376 177.552 176.600 -0.707 0.000 1.048 512 K CA 1.637 57.522 56.287 -0.670 0.000 0.933 512 K CB -0.030 31.841 32.500 -1.050 0.000 0.721 512 K HN 0.408 nan 8.250 nan 0.000 0.447 513 Y N -0.667 119.362 120.300 -0.452 0.000 2.498 513 Y HA 0.290 4.840 4.550 0.000 0.000 0.259 513 Y C 2.192 177.763 175.900 -0.548 0.000 1.086 513 Y CA -0.134 57.666 58.100 -0.500 0.000 1.287 513 Y CB -0.436 37.607 38.460 -0.695 0.000 1.146 513 Y HN -0.054 nan 8.280 nan 0.000 0.523 514 A N 0.946 123.438 122.820 -0.547 0.000 1.881 514 A HA -0.329 3.991 4.320 0.000 0.000 0.219 514 A C 2.342 179.902 177.584 -0.040 0.000 1.215 514 A CA 2.950 54.877 52.037 -0.184 0.000 0.648 514 A CB -1.356 17.648 19.000 0.008 0.000 0.832 514 A HN 0.477 nan 8.150 nan 0.000 0.455 515 S N -0.970 114.690 115.700 -0.066 0.000 2.595 515 S HA 0.206 4.676 4.470 0.000 0.000 0.235 515 S C 1.433 176.006 174.600 -0.046 0.000 0.974 515 S CA 0.918 59.093 58.200 -0.041 0.000 0.942 515 S CB -0.446 62.721 63.200 -0.054 0.000 0.766 515 S HN 0.833 nan 8.310 nan 0.000 0.536 516 G N 0.678 109.450 108.800 -0.045 0.000 3.020 516 G HA2 0.430 4.390 3.960 0.000 0.000 0.217 516 G HA3 0.430 4.390 3.960 0.000 0.000 0.217 516 G C 0.295 175.196 174.900 0.002 0.000 1.144 516 G CA 0.444 45.523 45.100 -0.035 0.000 0.760 516 G HN 0.728 nan 8.290 nan 0.000 0.548 517 V N -3.523 116.410 119.914 0.031 0.000 3.160 517 V HA 0.874 4.994 4.120 0.000 0.000 0.310 517 V C 0.269 176.407 176.094 0.073 0.000 1.181 517 V CA -1.423 60.914 62.300 0.061 0.000 1.047 517 V CB 0.973 32.867 31.823 0.118 0.000 1.068 517 V HN 0.375 nan 8.190 nan 0.000 0.441 518 A N 1.482 124.339 122.820 0.062 0.000 2.587 518 A HA 0.159 4.480 4.320 0.000 0.000 0.235 518 A C 1.372 179.004 177.584 0.081 0.000 1.044 518 A CA 0.759 52.826 52.037 0.051 0.000 0.754 518 A CB -0.210 18.811 19.000 0.035 0.000 0.968 518 A HN 1.202 nan 8.150 nan 0.000 0.509 519 K N 1.596 122.031 120.400 0.059 0.000 2.281 519 K HA -0.188 4.132 4.320 0.000 0.000 0.203 519 K C 0.774 177.411 176.600 0.062 0.000 1.046 519 K CA 1.879 58.207 56.287 0.068 0.000 0.938 519 K CB -0.107 32.416 32.500 0.039 0.000 0.737 519 K HN 0.657 nan 8.250 nan 0.000 0.458 520 E N 1.204 121.429 120.200 0.042 0.000 2.265 520 E HA -0.093 4.257 4.350 0.000 0.000 0.196 520 E C 1.875 178.492 176.600 0.029 0.000 0.996 520 E CA 0.763 57.175 56.400 0.021 0.000 0.832 520 E CB -0.124 29.582 29.700 0.009 0.000 0.756 520 E HN 0.144 nan 8.360 nan 0.000 0.491 521 V N 0.541 120.505 119.914 0.085 0.000 2.323 521 V HA -0.189 3.931 4.120 0.000 0.000 0.244 521 V C 2.168 178.304 176.094 0.070 0.000 1.041 521 V CA 1.716 64.086 62.300 0.116 0.000 1.025 521 V CB -0.723 31.244 31.823 0.240 0.000 0.656 521 V HN 0.349 nan 8.190 nan 0.000 0.451 522 A N -0.615 122.319 122.820 0.190 0.000 2.015 522 A HA -0.235 4.085 4.320 0.000 0.000 0.219 522 A C 2.225 179.784 177.584 -0.041 0.000 1.163 522 A CA 1.777 53.915 52.037 0.169 0.000 0.646 522 A CB -0.458 18.768 19.000 0.377 0.000 0.806 522 A HN 0.622 nan 8.150 nan 0.000 0.448 523 E N -0.305 119.872 120.200 -0.038 0.000 2.274 523 E HA 0.004 4.354 4.350 0.000 0.000 0.194 523 E C 1.736 178.232 176.600 -0.173 0.000 0.996 523 E CA 0.656 57.004 56.400 -0.087 0.000 0.840 523 E CB -0.127 29.545 29.700 -0.046 0.000 0.772 523 E HN 0.562 nan 8.360 nan 0.000 0.491 524 A N 0.726 123.416 122.820 -0.216 0.000 2.238 524 A HA 0.219 4.539 4.320 0.000 0.000 0.208 524 A C 1.190 178.427 177.584 -0.578 0.000 1.177 524 A CA 0.471 52.343 52.037 -0.275 0.000 0.804 524 A CB -0.233 18.674 19.000 -0.155 0.000 0.823 524 A HN 0.271 nan 8.150 nan 0.000 0.482 525 G N 0.683 108.967 108.800 -0.860 0.000 2.684 525 G HA2 0.410 4.370 3.960 0.000 0.000 0.255 525 G HA3 0.410 4.370 3.960 0.000 0.000 0.255 525 G C -2.177 172.262 174.900 -0.769 0.000 1.219 525 G CA -0.889 43.354 45.100 -1.428 0.000 0.901 525 G HN 0.244 nan 8.290 nan 0.000 0.548 526 P HA 0.197 nan 4.420 nan 0.000 0.274 526 P C -0.561 176.459 177.300 -0.466 0.000 1.246 526 P CA -0.343 62.359 63.100 -0.663 0.000 0.795 526 P CB 0.741 31.827 31.700 -1.023 0.000 1.006 527 R N -0.779 119.460 120.500 -0.434 0.000 2.265 527 R HA 0.385 4.725 4.340 0.000 0.000 0.319 527 R C 0.678 176.817 176.300 -0.269 0.000 1.006 527 R CA -0.530 55.399 56.100 -0.285 0.000 0.880 527 R CB -0.175 29.990 30.300 -0.226 0.000 1.077 527 R HN 0.414 nan 8.270 nan 0.000 0.454 528 T N -0.585 113.857 114.554 -0.186 0.000 3.129 528 T HA 0.042 4.392 4.350 0.000 0.000 0.251 528 T C 0.101 174.736 174.700 -0.109 0.000 1.117 528 T CA 0.175 62.188 62.100 -0.145 0.000 1.034 528 T CB -0.393 68.418 68.868 -0.095 0.000 0.968 528 T HN 0.847 nan 8.240 nan 0.000 0.526 529 E N 0.000 120.136 120.200 -0.107 0.000 2.725 529 E HA 0.000 4.350 4.350 0.000 0.000 0.291 529 E CA 0.000 56.354 56.400 -0.077 0.000 0.976 529 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 529 E HN 0.000 nan 8.360 nan 0.000 0.440