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 3nm1_1_B DATA FIRST_RESID 2 DATA SEQUENCE KFSKEQFDYS LYLVTDSGMI PEGKTLYGQV EAGLQNGVTL VQIREKDADT DATA SEQUENCE KFFIEEALQI KELCHAHNVP LIINDRIDVA MAIGADGIHV GQDDMPIPMI DATA SEQUENCE RKLVGXXMVI GWSVGFPEEV DELSKMGPXX VDYIGVGTLF PTLTKKNPKK DATA SEQUENCE APMGTAGAIR VLDALERNNA HWCRTVGIGG LHPDNIERVL YQCVSSNGKR DATA SEQUENCE SLDGICVVSD IIASLDAAKS TKILRGLIDK TDYKFVNIGL SXXXSLTTTD DATA SEQUENCE EIQSIISNTL KARPLVQHIT NKVHQNFGAN VTLALGSSPI MSEIQSEVND DATA SEQUENCE LAAIPHATLL LNTGSVAPPE MLKAAIRAYN DVKRPIVFDP VGYSATETRL DATA SEQUENCE LLNNLLLTFG QFSCIKGNSS EILGLAELXX XXXXXXXXXX XXSNELLIQA DATA SEQUENCE TKIVAFKYKT VAVCTGEFDF IADGTIEGKY SLSXXTNGTS VEDIPCVAVE DATA SEQUENCE AGPIXXXXXX XXXGCSLGST IACMIGGQPS EGNLFHAVVA GVMLYKAAGK DATA SEQUENCE IASEKCNGSG SFQVELIDAL YRLTRENTPV TWAPKLTHT 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.421 176.600 -0.299 0.000 0.988 2 K CA 0.000 56.192 56.287 -0.158 0.000 0.838 2 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 3 F N 1.158 121.023 119.950 -0.141 0.000 2.348 3 F HA 0.468 4.995 4.527 -0.000 0.000 0.308 3 F C 1.289 176.936 175.800 -0.255 0.000 1.175 3 F CA -0.078 57.761 58.000 -0.269 0.000 1.080 3 F CB 1.428 40.133 39.000 -0.492 0.000 1.341 3 F HN 0.613 nan 8.300 nan 0.000 0.518 4 S N -0.460 115.177 115.700 -0.106 0.000 2.681 4 S HA 0.333 4.803 4.470 -0.000 0.000 0.299 4 S C 0.706 175.199 174.600 -0.179 0.000 1.113 4 S CA -0.763 57.380 58.200 -0.095 0.000 1.013 4 S CB 1.581 64.746 63.200 -0.058 0.000 1.076 4 S HN 0.613 nan 8.310 nan 0.000 0.534 5 K N 0.999 121.425 120.400 0.042 0.000 2.032 5 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 5 K C 2.138 178.827 176.600 0.149 0.000 1.048 5 K CA 1.915 58.332 56.287 0.218 0.000 0.927 5 K CB -0.598 32.042 32.500 0.233 0.000 0.712 5 K HN 0.865 nan 8.250 nan 0.000 0.441 6 E N 1.309 121.543 120.200 0.056 0.000 2.512 6 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 6 E C 1.162 177.733 176.600 -0.049 0.000 1.083 6 E CA 0.509 56.933 56.400 0.039 0.000 0.873 6 E CB -0.431 29.300 29.700 0.050 0.000 0.897 6 E HN 0.456 nan 8.360 nan 0.000 0.514 7 Q N -1.199 118.498 119.800 -0.171 0.000 2.219 7 Q HA 0.252 4.592 4.340 -0.000 0.000 0.209 7 Q C -0.650 175.133 176.000 -0.361 0.000 0.854 7 Q CA -0.530 55.147 55.803 -0.211 0.000 0.960 7 Q CB 0.338 28.995 28.738 -0.136 0.000 1.116 7 Q HN 0.504 nan 8.270 nan 0.000 0.500 8 F N 1.654 121.434 119.950 -0.284 0.000 2.444 8 F HA 0.104 4.631 4.527 -0.000 0.000 0.360 8 F C 0.453 175.811 175.800 -0.738 0.000 1.106 8 F CA -1.042 56.608 58.000 -0.583 0.000 1.170 8 F CB 0.558 39.117 39.000 -0.734 0.000 1.113 8 F HN -0.130 nan 8.300 nan 0.000 0.521 9 D N 3.380 123.548 120.400 -0.387 0.000 2.411 9 D HA 0.122 4.761 4.640 -0.000 0.000 0.225 9 D C 0.391 176.502 176.300 -0.315 0.000 1.156 9 D CA 0.016 53.833 54.000 -0.305 0.000 0.874 9 D CB 0.233 40.938 40.800 -0.158 0.000 1.034 9 D HN 0.482 nan 8.370 nan 0.000 0.502 10 Y N 1.785 122.031 120.300 -0.090 0.000 2.475 10 Y HA -0.105 4.445 4.550 -0.000 0.000 0.289 10 Y C 2.467 178.336 175.900 -0.052 0.000 1.121 10 Y CA -0.120 57.901 58.100 -0.132 0.000 1.257 10 Y CB 0.188 38.573 38.460 -0.124 0.000 1.026 10 Y HN 0.333 nan 8.280 nan 0.000 0.555 11 S N 0.771 116.528 115.700 0.096 0.000 2.343 11 S HA -0.282 4.188 4.470 -0.000 0.000 0.324 11 S C 0.515 175.160 174.600 0.076 0.000 1.144 11 S CA 1.825 60.067 58.200 0.071 0.000 1.548 11 S CB -0.865 62.355 63.200 0.034 0.000 1.368 11 S HN 0.270 nan 8.310 nan 0.000 0.477 12 L N 0.918 122.178 121.223 0.061 0.000 2.366 12 L HA 0.462 4.802 4.340 -0.000 0.000 0.266 12 L C -1.439 175.496 176.870 0.108 0.000 1.010 12 L CA -0.556 54.324 54.840 0.066 0.000 0.879 12 L CB 0.971 43.050 42.059 0.033 0.000 1.228 12 L HN 0.333 nan 8.230 nan 0.000 0.439 13 Y N 5.864 126.146 120.300 -0.031 0.000 2.504 13 Y HA 0.467 5.017 4.550 -0.000 0.000 0.339 13 Y C -1.010 174.858 175.900 -0.053 0.000 0.974 13 Y CA -1.509 56.565 58.100 -0.044 0.000 1.232 13 Y CB 1.204 39.621 38.460 -0.070 0.000 1.108 13 Y HN 0.592 nan 8.280 nan 0.000 0.509 14 L N 7.224 128.621 121.223 0.290 0.000 2.290 14 L HA 0.500 4.840 4.340 -0.000 0.000 0.284 14 L C -1.015 175.924 176.870 0.115 0.000 1.078 14 L CA -0.115 54.796 54.840 0.118 0.000 0.815 14 L CB 0.765 42.861 42.059 0.062 0.000 1.162 14 L HN 0.356 nan 8.230 nan 0.000 0.435 15 V N 4.427 124.331 119.914 -0.016 0.000 2.630 15 V HA 0.521 4.641 4.120 -0.000 0.000 0.305 15 V C 0.421 176.517 176.094 0.003 0.000 1.046 15 V CA -0.561 61.723 62.300 -0.027 0.000 0.934 15 V CB 2.051 33.796 31.823 -0.130 0.000 1.003 15 V HN 0.911 nan 8.190 nan 0.000 0.451 16 T N 2.817 117.389 114.554 0.030 0.000 2.918 16 T HA 0.462 4.811 4.350 -0.000 0.000 0.283 16 T C -0.768 173.938 174.700 0.010 0.000 1.001 16 T CA -0.214 61.904 62.100 0.031 0.000 1.041 16 T CB 0.948 69.852 68.868 0.061 0.000 1.028 16 T HN 0.841 nan 8.240 nan 0.000 0.511 17 D N -0.453 119.951 120.400 0.007 0.000 2.452 17 D HA 0.248 4.888 4.640 -0.000 0.000 0.226 17 D C 0.982 177.280 176.300 -0.003 0.000 1.366 17 D CA -0.307 53.689 54.000 -0.006 0.000 0.986 17 D CB 0.967 41.760 40.800 -0.011 0.000 1.420 17 D HN 0.370 nan 8.370 nan 0.000 0.583 18 S N 1.670 117.364 115.700 -0.010 0.000 2.402 18 S HA 0.053 4.523 4.470 -0.000 0.000 0.229 18 S C 1.347 175.939 174.600 -0.013 0.000 1.021 18 S CA 0.434 58.633 58.200 -0.001 0.000 0.974 18 S CB 0.129 63.324 63.200 -0.009 0.000 0.800 18 S HN 0.409 nan 8.310 nan 0.000 0.484 19 G N 0.707 109.492 108.800 -0.026 0.000 2.741 19 G HA2 0.655 4.615 3.960 -0.000 0.000 0.336 19 G HA3 0.655 4.615 3.960 -0.000 0.000 0.336 19 G C -0.272 174.618 174.900 -0.016 0.000 1.022 19 G CA -0.437 44.647 45.100 -0.027 0.000 1.193 19 G HN 0.484 nan 8.290 nan 0.000 0.455 20 M N 2.210 121.805 119.600 -0.008 0.000 5.720 20 M HA 0.039 4.519 4.480 -0.000 0.000 0.685 20 M C -1.158 175.143 176.300 0.002 0.000 2.399 20 M CA -0.063 55.235 55.300 -0.003 0.000 0.334 20 M CB -0.478 32.121 32.600 -0.002 0.000 1.967 20 M HN 0.283 nan 8.290 nan 0.000 0.745 21 I N 4.195 124.768 120.570 0.004 0.000 2.441 21 I HA 0.303 4.473 4.170 -0.000 0.000 0.287 21 I C -1.783 174.339 176.117 0.009 0.000 1.049 21 I CA -1.522 59.784 61.300 0.010 0.000 1.381 21 I CB 0.835 38.846 38.000 0.018 0.000 1.409 21 I HN 0.095 nan 8.210 nan 0.000 0.523 22 P HA 0.094 nan 4.420 nan 0.000 0.264 22 P C -0.175 177.132 177.300 0.011 0.000 1.193 22 P CA -0.022 63.084 63.100 0.009 0.000 0.763 22 P CB 0.265 31.970 31.700 0.008 0.000 0.810 23 E N 1.894 122.099 120.200 0.009 0.000 2.694 23 E HA 0.307 4.657 4.350 -0.000 0.000 0.250 23 E C 1.401 178.010 176.600 0.014 0.000 0.963 23 E CA 0.492 56.898 56.400 0.011 0.000 0.949 23 E CB -1.014 28.690 29.700 0.007 0.000 0.911 23 E HN 0.886 nan 8.360 nan 0.000 0.500 24 G N 2.506 111.317 108.800 0.019 0.000 2.339 24 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.209 24 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.209 24 G C 0.639 175.555 174.900 0.028 0.000 1.015 24 G CA 0.181 45.294 45.100 0.022 0.000 0.635 24 G HN 0.708 nan 8.290 nan 0.000 0.499 25 K N 1.692 122.108 120.400 0.027 0.000 2.110 25 K HA 0.597 4.917 4.320 -0.000 0.000 0.263 25 K C 0.497 177.125 176.600 0.046 0.000 0.975 25 K CA 0.209 56.515 56.287 0.033 0.000 0.895 25 K CB 1.414 33.927 32.500 0.022 0.000 1.060 25 K HN 0.366 nan 8.250 nan 0.000 0.448 26 T N -0.868 113.725 114.554 0.065 0.000 2.944 26 T HA 0.169 4.519 4.350 -0.000 0.000 0.284 26 T C 0.982 175.738 174.700 0.093 0.000 1.010 26 T CA -0.909 61.245 62.100 0.091 0.000 1.025 26 T CB 0.975 69.920 68.868 0.129 0.000 1.079 26 T HN 0.412 nan 8.240 nan 0.000 0.516 27 L N 0.743 122.031 121.223 0.110 0.000 2.042 27 L HA 0.004 4.343 4.340 -0.000 0.000 0.210 27 L C 2.216 179.161 176.870 0.125 0.000 1.076 27 L CA 1.805 56.707 54.840 0.103 0.000 0.749 27 L CB -1.531 40.598 42.059 0.118 0.000 0.893 27 L HN 0.846 nan 8.230 nan 0.000 0.432 28 Y N 0.543 120.861 120.300 0.031 0.000 2.081 28 Y HA -0.214 4.336 4.550 -0.000 0.000 0.280 28 Y C 2.339 178.247 175.900 0.014 0.000 1.163 28 Y CA 1.882 59.995 58.100 0.022 0.000 1.135 28 Y CB -1.046 37.429 38.460 0.025 0.000 0.970 28 Y HN 0.238 nan 8.280 nan 0.000 0.498 29 G N -0.224 108.586 108.800 0.017 0.000 2.514 29 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 29 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 29 G C 1.475 176.319 174.900 -0.093 0.000 1.198 29 G CA 1.131 46.194 45.100 -0.061 0.000 0.780 29 G HN 0.384 nan 8.290 nan 0.000 0.565 30 Q N 0.287 120.061 119.800 -0.044 0.000 1.985 30 Q HA -0.120 4.220 4.340 -0.000 0.000 0.207 30 Q C 3.045 178.996 176.000 -0.082 0.000 0.996 30 Q CA 1.622 57.397 55.803 -0.047 0.000 0.851 30 Q CB -1.354 27.373 28.738 -0.018 0.000 0.921 30 Q HN 0.379 nan 8.270 nan 0.000 0.418 31 V N 1.478 121.343 119.914 -0.081 0.000 2.282 31 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 31 V C 2.385 178.363 176.094 -0.194 0.000 1.057 31 V CA 2.301 64.540 62.300 -0.102 0.000 1.032 31 V CB -0.803 30.986 31.823 -0.056 0.000 0.645 31 V HN 0.444 nan 8.190 nan 0.000 0.447 32 E N 0.490 120.509 120.200 -0.302 0.000 2.013 32 E HA -0.299 4.051 4.350 -0.000 0.000 0.202 32 E C 2.293 178.751 176.600 -0.237 0.000 1.018 32 E CA 1.711 57.889 56.400 -0.369 0.000 0.834 32 E CB -0.440 28.965 29.700 -0.493 0.000 0.770 32 E HN 0.487 nan 8.360 nan 0.000 0.459 33 A N 0.581 123.303 122.820 -0.162 0.000 1.944 33 A HA -0.282 4.038 4.320 -0.000 0.000 0.222 33 A C 2.450 179.983 177.584 -0.085 0.000 1.237 33 A CA 2.557 54.537 52.037 -0.094 0.000 0.668 33 A CB -1.719 17.240 19.000 -0.067 0.000 0.830 33 A HN 0.544 nan 8.150 nan 0.000 0.471 34 G N -1.273 107.470 108.800 -0.094 0.000 2.448 34 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.218 34 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.218 34 G C 1.538 176.385 174.900 -0.088 0.000 1.135 34 G CA 0.843 45.899 45.100 -0.074 0.000 0.784 34 G HN 0.446 nan 8.290 nan 0.000 0.543 35 L N -0.297 120.830 121.223 -0.160 0.000 2.027 35 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 35 L C 3.181 179.992 176.870 -0.098 0.000 1.074 35 L CA 1.194 55.905 54.840 -0.216 0.000 0.745 35 L CB -0.321 41.407 42.059 -0.551 0.000 0.898 35 L HN 0.249 nan 8.230 nan 0.000 0.433 36 Q N -0.396 119.367 119.800 -0.062 0.000 2.181 36 Q HA -0.166 4.174 4.340 -0.000 0.000 0.205 36 Q C 1.228 177.247 176.000 0.030 0.000 0.980 36 Q CA 1.214 57.051 55.803 0.056 0.000 0.862 36 Q CB -0.023 28.748 28.738 0.055 0.000 0.905 36 Q HN 0.515 nan 8.270 nan 0.000 0.429 37 N N -2.007 116.692 118.700 -0.001 0.000 2.205 37 N HA 0.105 4.845 4.740 -0.000 0.000 0.201 37 N C 0.732 176.243 175.510 0.001 0.000 1.128 37 N CA 0.911 53.962 53.050 0.001 0.000 0.867 37 N CB 1.857 40.340 38.487 -0.007 0.000 0.996 37 N HN 0.323 nan 8.380 nan 0.000 0.503 38 G N -0.473 108.326 108.800 -0.002 0.000 3.942 38 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.219 38 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.219 38 G C -0.161 174.738 174.900 -0.002 0.000 0.869 38 G CA -0.357 44.744 45.100 0.002 0.000 0.851 38 G HN 0.049 nan 8.290 nan 0.000 0.560 39 V N 2.567 122.472 119.914 -0.014 0.000 2.763 39 V HA 0.408 4.528 4.120 -0.000 0.000 0.306 39 V C 1.586 177.669 176.094 -0.019 0.000 1.059 39 V CA 1.583 63.875 62.300 -0.014 0.000 1.138 39 V CB 1.276 33.084 31.823 -0.026 0.000 0.940 39 V HN 0.630 nan 8.190 nan 0.000 0.489 40 T N 1.230 115.769 114.554 -0.026 0.000 3.111 40 T HA 0.501 4.851 4.350 -0.000 0.000 0.284 40 T C -0.428 174.195 174.700 -0.128 0.000 0.983 40 T CA -0.167 61.896 62.100 -0.061 0.000 0.900 40 T CB 0.173 69.008 68.868 -0.056 0.000 1.132 40 T HN 0.338 nan 8.240 nan 0.000 0.531 41 L N 0.984 122.135 121.223 -0.120 0.000 2.643 41 L HA 0.670 5.009 4.340 -0.000 0.000 0.257 41 L C -1.858 174.964 176.870 -0.080 0.000 0.922 41 L CA -0.750 53.945 54.840 -0.242 0.000 0.909 41 L CB 2.081 43.766 42.059 -0.623 0.000 1.424 41 L HN 0.036 nan 8.230 nan 0.000 0.422 42 V N 3.835 123.726 119.914 -0.039 0.000 2.680 42 V HA 0.694 4.814 4.120 -0.000 0.000 0.309 42 V C -0.665 175.547 176.094 0.196 0.000 1.052 42 V CA -0.531 61.834 62.300 0.108 0.000 0.908 42 V CB 1.871 33.734 31.823 0.066 0.000 1.001 42 V HN 0.834 nan 8.190 nan 0.000 0.431 43 Q N 3.844 123.826 119.800 0.305 0.000 2.337 43 Q HA 0.530 4.870 4.340 -0.000 0.000 0.270 43 Q C -1.584 174.532 176.000 0.193 0.000 1.043 43 Q CA -0.686 55.287 55.803 0.283 0.000 0.794 43 Q CB 2.049 31.004 28.738 0.362 0.000 1.281 43 Q HN 0.661 nan 8.270 nan 0.000 0.446 44 I N 3.237 123.930 120.570 0.203 0.000 2.519 44 I HA 0.331 4.501 4.170 -0.000 0.000 0.287 44 I C 0.026 176.273 176.117 0.216 0.000 1.047 44 I CA -0.156 61.274 61.300 0.216 0.000 1.381 44 I CB 1.221 39.409 38.000 0.313 0.000 1.417 44 I HN 0.689 nan 8.210 nan 0.000 0.540 45 R N 4.426 124.997 120.500 0.119 0.000 2.575 45 R HA 0.272 4.611 4.340 -0.000 0.000 0.292 45 R C -1.233 175.000 176.300 -0.113 0.000 1.246 45 R CA -0.348 55.779 56.100 0.046 0.000 0.973 45 R CB 0.931 31.253 30.300 0.036 0.000 1.187 45 R HN 0.483 nan 8.270 nan 0.000 0.478 46 E N 4.087 124.099 120.200 -0.314 0.000 2.437 46 E HA 0.162 4.512 4.350 -0.000 0.000 0.238 46 E C -0.420 175.971 176.600 -0.348 0.000 0.969 46 E CA -0.515 55.562 56.400 -0.538 0.000 0.759 46 E CB 1.536 30.478 29.700 -1.264 0.000 1.283 46 E HN 0.445 nan 8.360 nan 0.000 0.416 47 K N 0.823 121.123 120.400 -0.167 0.000 2.444 47 K HA 0.087 4.407 4.320 -0.000 0.000 0.193 47 K C 0.078 176.633 176.600 -0.076 0.000 1.024 47 K CA 0.325 56.565 56.287 -0.079 0.000 1.077 47 K CB 0.842 33.316 32.500 -0.043 0.000 0.833 47 K HN 0.262 nan 8.250 nan 0.000 0.517 48 D N 0.215 120.543 120.400 -0.121 0.000 3.165 48 D HA 0.086 4.726 4.640 -0.000 0.000 0.264 48 D C 0.377 176.621 176.300 -0.093 0.000 1.363 48 D CA 0.079 54.023 54.000 -0.093 0.000 1.166 48 D CB -0.320 40.421 40.800 -0.097 0.000 1.291 48 D HN -0.012 nan 8.370 nan 0.000 0.390 49 A N 1.742 124.478 122.820 -0.140 0.000 2.483 49 A HA 0.113 4.433 4.320 -0.000 0.000 0.238 49 A C -0.051 177.542 177.584 0.015 0.000 1.070 49 A CA 0.096 52.072 52.037 -0.101 0.000 0.770 49 A CB 0.044 18.966 19.000 -0.130 0.000 1.008 49 A HN -0.013 nan 8.150 nan 0.000 0.497 50 D N 1.696 122.131 120.400 0.058 0.000 2.455 50 D HA 0.114 4.754 4.640 -0.000 0.000 0.241 50 D C 1.470 177.901 176.300 0.219 0.000 1.138 50 D CA 0.868 54.940 54.000 0.119 0.000 0.877 50 D CB 0.700 41.559 40.800 0.098 0.000 1.187 50 D HN 0.605 nan 8.370 nan 0.000 0.451 51 T N 1.269 115.950 114.554 0.212 0.000 2.869 51 T HA -0.234 4.116 4.350 -0.000 0.000 0.270 51 T C 1.635 176.455 174.700 0.200 0.000 1.082 51 T CA 1.122 63.370 62.100 0.247 0.000 1.123 51 T CB 0.175 69.135 68.868 0.153 0.000 0.856 51 T HN 0.419 nan 8.240 nan 0.000 0.499 52 K N 0.320 120.824 120.400 0.173 0.000 2.001 52 K HA -0.016 4.304 4.320 -0.000 0.000 0.208 52 K C 2.013 178.720 176.600 0.178 0.000 1.048 52 K CA 1.017 57.386 56.287 0.137 0.000 0.932 52 K CB -0.303 32.264 32.500 0.112 0.000 0.715 52 K HN 0.360 nan 8.250 nan 0.000 0.437 53 F N 0.681 120.693 119.950 0.104 0.000 2.186 53 F HA -0.192 4.335 4.527 0.000 0.000 0.299 53 F C 1.974 177.878 175.800 0.174 0.000 1.090 53 F CA 0.836 58.896 58.000 0.101 0.000 1.307 53 F CB -0.179 38.858 39.000 0.061 0.000 1.019 53 F HN 0.049 nan 8.300 nan 0.000 0.489 54 F N 1.392 121.513 119.950 0.284 0.000 2.045 54 F HA -0.331 4.196 4.527 -0.000 0.000 0.297 54 F C 2.188 178.023 175.800 0.059 0.000 1.114 54 F CA 1.807 59.908 58.000 0.169 0.000 1.207 54 F CB -1.136 37.936 39.000 0.120 0.000 0.964 54 F HN -0.021 nan 8.300 nan 0.000 0.486 55 I N -0.063 120.628 120.570 0.202 0.000 2.226 55 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 55 I C 2.260 178.363 176.117 -0.022 0.000 1.100 55 I CA 1.634 62.939 61.300 0.007 0.000 1.374 55 I CB -0.620 37.362 38.000 -0.029 0.000 1.057 55 I HN 0.215 nan 8.210 nan 0.000 0.413 56 E N 0.249 120.402 120.200 -0.079 0.000 2.219 56 E HA -0.310 4.040 4.350 -0.000 0.000 0.198 56 E C 1.898 178.399 176.600 -0.166 0.000 0.998 56 E CA 1.500 57.795 56.400 -0.176 0.000 0.818 56 E CB -0.043 29.448 29.700 -0.348 0.000 0.741 56 E HN 0.487 nan 8.360 nan 0.000 0.477 57 E N -0.056 120.084 120.200 -0.100 0.000 2.166 57 E HA 0.043 4.393 4.350 -0.000 0.000 0.192 57 E C 1.888 178.523 176.600 0.058 0.000 0.967 57 E CA 0.658 57.042 56.400 -0.026 0.000 0.840 57 E CB 0.060 29.802 29.700 0.070 0.000 0.795 57 E HN 0.190 nan 8.360 nan 0.000 0.470 58 A N 0.748 123.624 122.820 0.094 0.000 1.972 58 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 58 A C 2.014 179.608 177.584 0.016 0.000 1.169 58 A CA 0.978 53.059 52.037 0.074 0.000 0.635 58 A CB -0.494 18.520 19.000 0.024 0.000 0.810 58 A HN 0.285 nan 8.150 nan 0.000 0.446 59 L N -1.563 119.653 121.223 -0.012 0.000 2.022 59 L HA -0.170 4.170 4.340 -0.000 0.000 0.204 59 L C 2.783 179.640 176.870 -0.022 0.000 1.076 59 L CA 1.440 56.265 54.840 -0.026 0.000 0.749 59 L CB -0.877 41.161 42.059 -0.036 0.000 0.903 59 L HN 0.431 nan 8.230 nan 0.000 0.439 60 Q N 0.284 120.058 119.800 -0.043 0.000 2.182 60 Q HA -0.288 4.052 4.340 -0.000 0.000 0.213 60 Q C 2.231 178.242 176.000 0.018 0.000 1.000 60 Q CA 2.143 57.909 55.803 -0.062 0.000 0.889 60 Q CB -0.173 28.494 28.738 -0.119 0.000 0.932 60 Q HN 0.544 nan 8.270 nan 0.000 0.415 61 I N -0.123 120.483 120.570 0.058 0.000 2.480 61 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 61 I C 2.476 178.628 176.117 0.059 0.000 1.124 61 I CA 0.640 62.010 61.300 0.117 0.000 1.444 61 I CB -0.220 37.853 38.000 0.122 0.000 1.098 61 I HN 0.163 nan 8.210 nan 0.000 0.428 62 K N 1.413 121.806 120.400 -0.010 0.000 2.209 62 K HA -0.256 4.064 4.320 -0.000 0.000 0.204 62 K C 1.891 178.391 176.600 -0.168 0.000 1.048 62 K CA 1.568 57.771 56.287 -0.141 0.000 0.940 62 K CB 0.022 32.428 32.500 -0.156 0.000 0.729 62 K HN 0.357 nan 8.250 nan 0.000 0.451 63 E N 0.752 120.943 120.200 -0.016 0.000 2.006 63 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 63 E C 2.073 178.766 176.600 0.154 0.000 0.993 63 E CA 0.764 57.204 56.400 0.067 0.000 0.808 63 E CB -0.175 29.563 29.700 0.064 0.000 0.764 63 E HN 0.252 nan 8.360 nan 0.000 0.449 64 L N 1.218 122.568 121.223 0.212 0.000 2.129 64 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 64 L C 2.203 179.204 176.870 0.218 0.000 1.087 64 L CA 1.668 56.673 54.840 0.275 0.000 0.757 64 L CB -0.946 41.336 42.059 0.372 0.000 0.896 64 L HN 0.501 nan 8.230 nan 0.000 0.434 65 C N -0.917 118.470 119.300 0.145 0.000 2.466 65 C HA -0.097 4.363 4.460 -0.000 0.000 0.278 65 C C 2.526 177.724 174.990 0.346 0.000 1.288 65 C CA 0.173 59.288 59.018 0.162 0.000 1.722 65 C CB -1.145 26.642 27.740 0.080 0.000 2.017 65 C HN 0.591 nan 8.230 nan 0.000 0.488 66 H N 0.763 119.955 119.070 0.203 0.000 2.524 66 H HA 0.115 4.671 4.556 -0.000 0.000 0.282 66 H C 2.234 177.656 175.328 0.156 0.000 1.016 66 H CA 1.165 57.330 56.048 0.196 0.000 1.270 66 H CB -0.465 29.383 29.762 0.143 0.000 1.394 66 H HN 0.481 nan 8.280 nan 0.000 0.568 67 A N 0.012 123.010 122.820 0.297 0.000 2.014 67 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 67 A C 0.993 178.599 177.584 0.036 0.000 1.163 67 A CA 1.119 53.249 52.037 0.154 0.000 0.652 67 A CB -0.292 18.797 19.000 0.148 0.000 0.808 67 A HN 0.398 nan 8.150 nan 0.000 0.449 68 H N -1.607 117.530 119.070 0.111 0.000 2.505 68 H HA 0.224 4.780 4.556 -0.000 0.000 0.286 68 H C 0.447 175.840 175.328 0.109 0.000 1.072 68 H CA 0.035 56.133 56.048 0.083 0.000 1.141 68 H CB -0.110 29.686 29.762 0.057 0.000 1.550 68 H HN 0.487 nan 8.280 nan 0.000 0.547 69 N N 0.351 119.201 118.700 0.250 0.000 2.735 69 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 69 N C -1.030 174.701 175.510 0.368 0.000 1.083 69 N CA 0.651 53.873 53.050 0.286 0.000 0.703 69 N CB -1.093 37.495 38.487 0.168 0.000 1.005 69 N HN 0.292 nan 8.380 nan 0.000 0.550 70 V N 0.224 120.337 119.914 0.333 0.000 2.555 70 V HA 0.760 4.880 4.120 -0.000 0.000 0.302 70 V C -2.148 174.000 176.094 0.090 0.000 1.038 70 V CA -1.888 60.461 62.300 0.083 0.000 0.887 70 V CB 1.799 33.645 31.823 0.038 0.000 0.991 70 V HN 0.059 nan 8.190 nan 0.000 0.434 71 P HA 0.335 nan 4.420 nan 0.000 0.273 71 P C -1.476 175.855 177.300 0.051 0.000 1.250 71 P CA -0.331 62.698 63.100 -0.118 0.000 0.793 71 P CB 0.574 32.168 31.700 -0.178 0.000 1.011 72 L N 1.515 122.816 121.223 0.131 0.000 2.438 72 L HA 0.526 4.866 4.340 -0.000 0.000 0.270 72 L C -1.312 175.626 176.870 0.113 0.000 0.972 72 L CA -0.638 54.254 54.840 0.086 0.000 0.831 72 L CB 0.976 43.064 42.059 0.048 0.000 1.273 72 L HN 0.158 nan 8.230 nan 0.000 0.405 73 I N 5.040 125.681 120.570 0.118 0.000 2.607 73 I HA 0.507 4.677 4.170 -0.000 0.000 0.305 73 I C -0.200 176.026 176.117 0.183 0.000 0.995 73 I CA -0.237 61.159 61.300 0.160 0.000 1.148 73 I CB 1.746 39.878 38.000 0.220 0.000 1.323 73 I HN 0.450 nan 8.210 nan 0.000 0.461 74 I N 3.727 124.400 120.570 0.172 0.000 2.530 74 I HA 0.278 4.448 4.170 -0.000 0.000 0.297 74 I C -0.122 176.121 176.117 0.211 0.000 1.011 74 I CA -0.813 60.594 61.300 0.179 0.000 1.107 74 I CB 1.519 39.562 38.000 0.072 0.000 1.285 74 I HN 0.520 nan 8.210 nan 0.000 0.436 75 N N 6.033 124.890 118.700 0.261 0.000 2.442 75 N HA -0.016 4.724 4.740 -0.000 0.000 0.265 75 N C 0.556 176.179 175.510 0.188 0.000 1.138 75 N CA 0.559 53.749 53.050 0.234 0.000 0.956 75 N CB 0.688 39.307 38.487 0.221 0.000 1.067 75 N HN 0.880 nan 8.380 nan 0.000 0.474 76 D N 2.295 122.766 120.400 0.118 0.000 3.263 76 D HA -0.309 4.331 4.640 -0.000 0.000 0.184 76 D C -0.308 176.041 176.300 0.082 0.000 1.745 76 D CA 1.421 55.468 54.000 0.078 0.000 1.937 76 D CB -0.803 40.036 40.800 0.065 0.000 1.313 76 D HN 0.549 nan 8.370 nan 0.000 0.470 77 R N 1.561 122.133 120.500 0.120 0.000 2.609 77 R HA 0.351 4.691 4.340 -0.000 0.000 0.271 77 R C 1.809 178.115 176.300 0.010 0.000 1.403 77 R CA 0.294 56.440 56.100 0.076 0.000 1.138 77 R CB 0.092 30.469 30.300 0.129 0.000 1.142 77 R HN 0.562 nan 8.270 nan 0.000 0.559 78 I N 1.383 121.962 120.570 0.015 0.000 2.286 78 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 78 I C 1.416 177.523 176.117 -0.016 0.000 1.104 78 I CA 1.748 63.051 61.300 0.005 0.000 1.397 78 I CB -0.021 37.985 38.000 0.010 0.000 1.072 78 I HN 0.413 nan 8.210 nan 0.000 0.417 79 D N 1.612 122.001 120.400 -0.018 0.000 2.133 79 D HA -0.223 4.417 4.640 -0.000 0.000 0.195 79 D C 1.986 178.251 176.300 -0.059 0.000 0.997 79 D CA 1.981 55.965 54.000 -0.027 0.000 0.840 79 D CB -1.262 39.528 40.800 -0.017 0.000 0.947 79 D HN 0.360 nan 8.370 nan 0.000 0.452 80 V N 0.582 120.430 119.914 -0.109 0.000 2.594 80 V HA -0.128 3.992 4.120 -0.000 0.000 0.253 80 V C 2.667 178.663 176.094 -0.163 0.000 1.069 80 V CA 1.538 63.714 62.300 -0.207 0.000 1.082 80 V CB -0.971 30.569 31.823 -0.471 0.000 0.680 80 V HN 0.450 nan 8.190 nan 0.000 0.469 81 A N 0.125 122.888 122.820 -0.095 0.000 1.855 81 A HA -0.101 4.219 4.320 -0.000 0.000 0.213 81 A C 2.255 179.832 177.584 -0.011 0.000 1.195 81 A CA 1.645 53.661 52.037 -0.036 0.000 0.610 81 A CB -0.398 18.606 19.000 0.008 0.000 0.837 81 A HN 0.406 nan 8.150 nan 0.000 0.444 82 M N -0.038 119.558 119.600 -0.008 0.000 2.082 82 M HA -0.230 4.249 4.480 -0.000 0.000 0.258 82 M C 2.518 178.814 176.300 -0.007 0.000 1.069 82 M CA 1.816 57.117 55.300 0.002 0.000 1.102 82 M CB -0.978 31.621 32.600 -0.001 0.000 1.336 82 M HN 0.475 nan 8.290 nan 0.000 0.404 83 A N 1.085 123.889 122.820 -0.027 0.000 1.908 83 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 83 A C 1.870 179.437 177.584 -0.028 0.000 1.181 83 A CA 2.037 54.055 52.037 -0.032 0.000 0.627 83 A CB -0.812 18.157 19.000 -0.052 0.000 0.818 83 A HN 0.684 nan 8.150 nan 0.000 0.445 84 I N -4.703 115.847 120.570 -0.034 0.000 3.976 84 I HA 0.560 4.730 4.170 -0.000 0.000 0.337 84 I C 0.920 177.041 176.117 0.007 0.000 1.359 84 I CA 0.317 61.603 61.300 -0.023 0.000 1.098 84 I CB -0.057 37.915 38.000 -0.045 0.000 1.027 84 I HN 0.375 nan 8.210 nan 0.000 0.394 85 G N 1.469 110.282 108.800 0.022 0.000 2.353 85 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.294 85 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.294 85 G C 0.219 175.171 174.900 0.088 0.000 1.077 85 G CA 0.050 45.183 45.100 0.055 0.000 1.098 85 G HN 0.975 nan 8.290 nan 0.000 0.511 86 A N -0.405 122.464 122.820 0.082 0.000 2.271 86 A HA 0.731 5.051 4.320 -0.000 0.000 0.288 86 A C 1.087 178.778 177.584 0.178 0.000 1.094 86 A CA 0.230 52.336 52.037 0.114 0.000 0.828 86 A CB 0.649 19.695 19.000 0.077 0.000 1.091 86 A HN 0.213 nan 8.150 nan 0.000 0.493 87 D N -0.271 120.272 120.400 0.239 0.000 2.346 87 D HA 0.303 4.943 4.640 -0.000 0.000 0.206 87 D C 0.726 177.216 176.300 0.317 0.000 1.001 87 D CA 1.592 55.802 54.000 0.349 0.000 0.871 87 D CB 0.485 41.580 40.800 0.492 0.000 0.943 87 D HN 0.781 nan 8.370 nan 0.000 0.518 88 G N 0.430 109.348 108.800 0.197 0.000 2.489 88 G HA2 0.485 4.445 3.960 -0.000 0.000 0.291 88 G HA3 0.485 4.445 3.960 -0.000 0.000 0.291 88 G C -1.647 173.336 174.900 0.139 0.000 1.487 88 G CA -0.875 44.315 45.100 0.149 0.000 0.795 88 G HN 0.101 nan 8.290 nan 0.000 0.513 89 I N -1.564 119.084 120.570 0.130 0.000 2.545 89 I HA 0.790 4.960 4.170 -0.000 0.000 0.292 89 I C -1.007 175.209 176.117 0.164 0.000 1.040 89 I CA -1.181 60.203 61.300 0.139 0.000 1.068 89 I CB 2.412 40.463 38.000 0.086 0.000 1.251 89 I HN 0.576 nan 8.210 nan 0.000 0.424 90 H N 6.073 125.212 119.070 0.115 0.000 2.519 90 H HA 0.707 5.263 4.556 -0.000 0.000 0.316 90 H C -0.960 174.421 175.328 0.088 0.000 1.065 90 H CA -0.432 55.670 56.048 0.089 0.000 1.264 90 H CB 1.372 31.230 29.762 0.160 0.000 1.413 90 H HN 0.665 nan 8.280 nan 0.000 0.465 91 V N 2.858 122.522 119.914 -0.417 0.000 2.960 91 V HA 0.913 5.033 4.120 -0.000 0.000 0.315 91 V C 0.514 176.419 176.094 -0.315 0.000 1.087 91 V CA -0.226 61.931 62.300 -0.239 0.000 0.982 91 V CB 1.633 33.440 31.823 -0.025 0.000 1.039 91 V HN 0.841 nan 8.190 nan 0.000 0.437 92 G N 0.441 109.155 108.800 -0.143 0.000 2.736 92 G HA2 0.430 4.390 3.960 -0.000 0.000 0.229 92 G HA3 0.430 4.390 3.960 -0.000 0.000 0.229 92 G C 0.078 174.944 174.900 -0.056 0.000 1.380 92 G CA 0.148 45.150 45.100 -0.163 0.000 1.040 92 G HN 0.814 nan 8.290 nan 0.000 0.568 93 Q N -1.591 118.119 119.800 -0.151 0.000 2.302 93 Q HA 0.092 4.432 4.340 -0.000 0.000 0.202 93 Q C 1.090 177.102 176.000 0.020 0.000 0.936 93 Q CA 1.087 56.827 55.803 -0.106 0.000 0.886 93 Q CB 0.277 28.881 28.738 -0.223 0.000 0.986 93 Q HN 0.463 nan 8.270 nan 0.000 0.487 94 D N 0.316 120.716 120.400 -0.000 0.000 2.349 94 D HA 0.060 4.699 4.640 -0.000 0.000 0.214 94 D C -0.505 175.814 176.300 0.031 0.000 1.063 94 D CA 0.146 54.154 54.000 0.013 0.000 0.847 94 D CB 0.350 41.147 40.800 -0.004 0.000 0.933 94 D HN 0.253 nan 8.370 nan 0.000 0.513 95 D N -0.292 120.139 120.400 0.051 0.000 2.539 95 D HA 0.116 4.756 4.640 -0.000 0.000 0.276 95 D C 0.455 176.791 176.300 0.061 0.000 1.206 95 D CA -0.668 53.363 54.000 0.050 0.000 1.081 95 D CB 0.683 41.506 40.800 0.039 0.000 1.142 95 D HN -0.041 nan 8.370 nan 0.000 0.595 96 M N 1.399 121.024 119.600 0.040 0.000 2.303 96 M HA 0.095 4.575 4.480 -0.000 0.000 0.350 96 M C -2.290 174.017 176.300 0.012 0.000 1.518 96 M CA -0.725 54.589 55.300 0.022 0.000 1.070 96 M CB 0.460 33.065 32.600 0.009 0.000 1.910 96 M HN -0.080 nan 8.290 nan 0.000 0.458 97 P HA -0.175 nan 4.420 nan 0.000 0.265 97 P C 0.718 177.959 177.300 -0.098 0.000 1.167 97 P CA 0.003 63.085 63.100 -0.030 0.000 0.760 97 P CB 0.303 31.986 31.700 -0.029 0.000 0.783 98 I N 5.422 125.866 120.570 -0.209 0.000 2.099 98 I HA -0.162 4.008 4.170 -0.000 0.000 0.239 98 I C -0.522 175.488 176.117 -0.178 0.000 1.066 98 I CA 2.129 63.258 61.300 -0.287 0.000 1.324 98 I CB -2.596 35.077 38.000 -0.544 0.000 1.037 98 I HN 0.427 nan 8.210 nan 0.000 0.401 99 P HA -0.222 nan 4.420 nan 0.000 0.214 99 P C 2.070 179.325 177.300 -0.075 0.000 1.169 99 P CA 1.967 65.005 63.100 -0.103 0.000 0.908 99 P CB -0.267 31.382 31.700 -0.085 0.000 0.791 100 M N -1.346 118.217 119.600 -0.061 0.000 2.144 100 M HA -0.158 4.322 4.480 -0.000 0.000 0.260 100 M C 2.354 178.631 176.300 -0.039 0.000 1.067 100 M CA 1.825 57.100 55.300 -0.042 0.000 1.095 100 M CB -0.990 31.591 32.600 -0.030 0.000 1.365 100 M HN -0.100 nan 8.290 nan 0.000 0.406 101 I N -0.508 120.032 120.570 -0.051 0.000 2.202 101 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 101 I C 2.652 178.746 176.117 -0.038 0.000 1.091 101 I CA 1.131 62.407 61.300 -0.041 0.000 1.368 101 I CB -0.641 37.329 38.000 -0.051 0.000 1.058 101 I HN 0.234 nan 8.210 nan 0.000 0.410 102 R N 1.884 122.351 120.500 -0.055 0.000 2.120 102 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 102 R C 2.101 178.380 176.300 -0.035 0.000 1.123 102 R CA 1.533 57.605 56.100 -0.048 0.000 0.975 102 R CB -0.435 29.823 30.300 -0.070 0.000 0.866 102 R HN 0.233 nan 8.270 nan 0.000 0.446 103 K N -0.197 120.181 120.400 -0.036 0.000 2.283 103 K HA -0.003 4.317 4.320 -0.000 0.000 0.202 103 K C 0.871 177.461 176.600 -0.018 0.000 1.048 103 K CA 0.986 57.257 56.287 -0.027 0.000 0.948 103 K CB 0.119 32.602 32.500 -0.028 0.000 0.742 103 K HN 0.262 nan 8.250 nan 0.000 0.458 104 L N -0.125 121.089 121.223 -0.015 0.000 2.667 104 L HA 0.111 4.451 4.340 -0.000 0.000 0.232 104 L C 0.866 177.735 176.870 -0.001 0.000 1.138 104 L CA -0.208 54.627 54.840 -0.007 0.000 0.921 104 L CB 0.702 42.757 42.059 -0.006 0.000 1.180 104 L HN -0.032 nan 8.230 nan 0.000 0.487 105 V N -4.074 115.840 119.914 -0.000 0.000 3.221 105 V HA 0.600 4.720 4.120 -0.000 0.000 0.254 105 V C 0.888 176.992 176.094 0.015 0.000 1.586 105 V CA 0.029 62.337 62.300 0.012 0.000 1.074 105 V CB -0.016 31.820 31.823 0.022 0.000 0.912 105 V HN 0.342 nan 8.190 nan 0.000 0.426 110 V N 3.083 123.133 119.914 0.227 0.000 2.547 110 V HA 0.737 4.857 4.120 -0.000 0.000 0.299 110 V C -1.232 174.938 176.094 0.127 0.000 1.040 110 V CA -0.477 61.949 62.300 0.210 0.000 0.913 110 V CB 1.800 33.756 31.823 0.222 0.000 0.992 110 V HN 0.682 nan 8.190 nan 0.000 0.449 111 I N 4.798 125.424 120.570 0.093 0.000 2.478 111 I HA 0.711 4.881 4.170 -0.000 0.000 0.287 111 I C 0.182 176.227 176.117 -0.120 0.000 1.042 111 I CA -0.324 60.982 61.300 0.010 0.000 1.067 111 I CB 1.640 39.627 38.000 -0.022 0.000 1.233 111 I HN 0.757 nan 8.210 nan 0.000 0.431 112 G N 5.667 114.340 108.800 -0.212 0.000 2.416 112 G HA2 0.463 4.423 3.960 -0.000 0.000 0.329 112 G HA3 0.463 4.423 3.960 -0.000 0.000 0.329 112 G C -2.320 172.532 174.900 -0.081 0.000 1.173 112 G CA -0.291 44.441 45.100 -0.612 0.000 0.929 112 G HN 0.533 nan 8.290 nan 0.000 0.475 113 W N 1.761 122.890 121.300 -0.285 0.000 2.739 113 W HA 0.559 5.219 4.660 -0.000 0.000 0.331 113 W C -0.170 176.348 176.519 -0.003 0.000 1.049 113 W CA -1.310 55.916 57.345 -0.198 0.000 1.234 113 W CB 2.027 31.408 29.460 -0.130 0.000 1.404 113 W HN 0.400 nan 8.180 nan 0.000 0.477 114 S N 3.829 119.398 115.700 -0.218 0.000 2.416 114 S HA 0.389 4.859 4.470 -0.000 0.000 0.302 114 S C -0.201 174.147 174.600 -0.420 0.000 1.120 114 S CA -0.507 57.597 58.200 -0.159 0.000 1.067 114 S CB 0.059 63.208 63.200 -0.085 0.000 1.057 114 S HN 0.217 nan 8.310 nan 0.000 0.518 115 V N 2.196 121.943 119.914 -0.278 0.000 2.732 115 V HA 0.828 4.948 4.120 -0.000 0.000 0.310 115 V C 1.050 177.040 176.094 -0.175 0.000 1.053 115 V CA -0.562 61.567 62.300 -0.285 0.000 0.957 115 V CB 1.900 33.615 31.823 -0.179 0.000 1.018 115 V HN 0.907 nan 8.190 nan 0.000 0.452 116 G N 1.460 110.192 108.800 -0.113 0.000 4.250 116 G HA2 0.395 4.355 3.960 -0.000 0.000 0.242 116 G HA3 0.395 4.355 3.960 -0.000 0.000 0.242 116 G C -0.529 174.039 174.900 -0.553 0.000 1.075 116 G CA 0.125 45.070 45.100 -0.259 0.000 0.846 116 G HN 0.428 nan 8.290 nan 0.000 0.445 117 F N -1.092 118.782 119.950 -0.127 0.000 2.631 117 F HA 0.422 4.949 4.527 -0.000 0.000 0.308 117 F C -1.984 173.772 175.800 -0.073 0.000 1.097 117 F CA -2.052 55.894 58.000 -0.090 0.000 0.952 117 F CB 2.195 41.146 39.000 -0.081 0.000 1.307 117 F HN -0.216 nan 8.300 nan 0.000 0.450 118 P HA -0.164 nan 4.420 nan 0.000 0.216 118 P C 1.004 178.353 177.300 0.081 0.000 1.153 118 P CA 1.681 64.820 63.100 0.066 0.000 0.858 118 P CB 0.290 32.021 31.700 0.052 0.000 0.789 119 E N 0.231 120.489 120.200 0.096 0.000 2.086 119 E HA -0.234 4.116 4.350 -0.000 0.000 0.200 119 E C 1.897 178.552 176.600 0.092 0.000 1.012 119 E CA 1.565 58.007 56.400 0.069 0.000 0.812 119 E CB -1.052 28.664 29.700 0.026 0.000 0.743 119 E HN 0.472 nan 8.360 nan 0.000 0.453 120 E N 0.017 120.269 120.200 0.087 0.000 2.160 120 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 120 E C 2.047 178.781 176.600 0.223 0.000 0.991 120 E CA 1.364 57.824 56.400 0.100 0.000 0.810 120 E CB -0.060 29.562 29.700 -0.130 0.000 0.742 120 E HN 0.152 nan 8.360 nan 0.000 0.466 121 V N 1.529 121.522 119.914 0.132 0.000 2.323 121 V HA -0.213 3.907 4.120 -0.000 0.000 0.244 121 V C 1.833 177.997 176.094 0.117 0.000 1.041 121 V CA 1.678 64.049 62.300 0.118 0.000 1.025 121 V CB -0.522 31.326 31.823 0.040 0.000 0.656 121 V HN 0.126 nan 8.190 nan 0.000 0.451 122 D N 0.403 120.860 120.400 0.096 0.000 2.149 122 D HA -0.220 4.420 4.640 -0.000 0.000 0.194 122 D C 2.220 178.587 176.300 0.112 0.000 1.001 122 D CA 1.870 55.922 54.000 0.087 0.000 0.849 122 D CB -0.062 40.779 40.800 0.070 0.000 0.939 122 D HN 0.629 nan 8.370 nan 0.000 0.449 123 E N 0.231 120.520 120.200 0.148 0.000 2.046 123 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 123 E C 2.323 179.005 176.600 0.136 0.000 0.982 123 E CA 0.153 56.643 56.400 0.149 0.000 0.800 123 E CB -0.195 29.636 29.700 0.218 0.000 0.756 123 E HN 0.243 nan 8.360 nan 0.000 0.449 124 L N 0.596 121.949 121.223 0.217 0.000 2.450 124 L HA -0.122 4.218 4.340 -0.000 0.000 0.224 124 L C 1.758 178.775 176.870 0.244 0.000 1.149 124 L CA 0.897 55.844 54.840 0.179 0.000 0.816 124 L CB 0.074 42.319 42.059 0.309 0.000 0.932 124 L HN -0.012 nan 8.230 nan 0.000 0.449 125 S N 0.151 115.975 115.700 0.206 0.000 2.357 125 S HA 0.024 4.494 4.470 -0.000 0.000 0.209 125 S C 1.983 176.739 174.600 0.261 0.000 1.023 125 S CA 1.000 59.360 58.200 0.267 0.000 0.933 125 S CB -0.226 63.057 63.200 0.137 0.000 0.897 125 S HN 0.534 nan 8.310 nan 0.000 0.529 126 K N 1.222 121.710 120.400 0.147 0.000 2.699 126 K HA 0.160 4.480 4.320 -0.000 0.000 0.197 126 K C 1.281 177.913 176.600 0.053 0.000 1.017 126 K CA 0.866 57.208 56.287 0.092 0.000 1.006 126 K CB -1.204 31.333 32.500 0.063 0.000 0.819 126 K HN 0.457 nan 8.250 nan 0.000 0.493 127 M N -1.412 118.227 119.600 0.066 0.000 2.730 127 M HA 0.226 4.706 4.480 -0.000 0.000 0.258 127 M C 1.240 177.479 176.300 -0.100 0.000 1.279 127 M CA 0.816 56.106 55.300 -0.017 0.000 1.183 127 M CB 0.611 33.184 32.600 -0.045 0.000 1.291 127 M HN 0.571 nan 8.290 nan 0.000 0.518 128 G N 1.806 110.533 108.800 -0.121 0.000 2.860 128 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.553 128 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.553 128 G C -2.781 171.552 174.900 -0.945 0.000 1.439 128 G CA -1.190 43.490 45.100 -0.700 0.000 0.879 128 G HN 0.137 nan 8.290 nan 0.000 0.545 133 D N 1.989 122.490 120.400 0.169 0.000 2.197 133 D HA 0.091 4.731 4.640 -0.000 0.000 0.212 133 D C 0.199 176.679 176.300 0.301 0.000 0.963 133 D CA 1.943 56.116 54.000 0.288 0.000 0.864 133 D CB 0.648 41.636 40.800 0.314 0.000 1.009 133 D HN 0.719 nan 8.370 nan 0.000 0.479 134 Y N 0.022 120.389 120.300 0.113 0.000 2.562 134 Y HA 0.534 5.084 4.550 -0.000 0.000 0.345 134 Y C -1.110 174.815 175.900 0.041 0.000 1.045 134 Y CA -1.731 56.362 58.100 -0.012 0.000 1.028 134 Y CB 0.795 39.104 38.460 -0.252 0.000 1.297 134 Y HN -0.172 nan 8.280 nan 0.000 0.463 135 I N 0.762 121.403 120.570 0.117 0.000 2.493 135 I HA 0.957 5.127 4.170 -0.000 0.000 0.298 135 I C 0.003 176.196 176.117 0.126 0.000 0.998 135 I CA -1.134 60.212 61.300 0.076 0.000 1.137 135 I CB 2.275 40.314 38.000 0.064 0.000 1.310 135 I HN 0.998 nan 8.210 nan 0.000 0.445 136 G N 5.214 114.069 108.800 0.092 0.000 2.320 136 G HA2 0.510 4.470 3.960 -0.000 0.000 0.300 136 G HA3 0.510 4.470 3.960 -0.000 0.000 0.300 136 G C -0.459 174.407 174.900 -0.057 0.000 1.126 136 G CA -0.498 44.600 45.100 -0.003 0.000 0.896 136 G HN 0.525 nan 8.290 nan 0.000 0.436 137 V N 3.825 123.682 119.914 -0.096 0.000 2.389 137 V HA 0.540 4.660 4.120 -0.000 0.000 0.264 137 V C 1.431 177.425 176.094 -0.168 0.000 1.049 137 V CA 0.518 62.740 62.300 -0.130 0.000 0.932 137 V CB -0.100 31.642 31.823 -0.134 0.000 1.011 137 V HN 1.351 nan 8.190 nan 0.000 0.475 138 G N 5.698 114.390 108.800 -0.180 0.000 2.546 138 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.346 138 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.346 138 G C 0.125 174.918 174.900 -0.178 0.000 1.334 138 G CA 0.248 45.224 45.100 -0.207 0.000 0.925 138 G HN 0.837 nan 8.290 nan 0.000 0.537 139 T N 1.340 115.785 114.554 -0.183 0.000 2.874 139 T HA 0.462 4.812 4.350 -0.000 0.000 0.321 139 T C 1.420 175.983 174.700 -0.229 0.000 1.075 139 T CA -0.745 61.260 62.100 -0.160 0.000 0.966 139 T CB 1.364 70.175 68.868 -0.094 0.000 1.001 139 T HN 0.442 nan 8.240 nan 0.000 0.476 140 L N 1.913 122.933 121.223 -0.338 0.000 1.970 140 L HA 0.144 4.483 4.340 -0.000 0.000 0.212 140 L C 0.430 176.855 176.870 -0.741 0.000 1.071 140 L CA 1.816 56.265 54.840 -0.652 0.000 0.751 140 L CB -0.877 40.652 42.059 -0.884 0.000 0.889 140 L HN 0.518 nan 8.230 nan 0.000 0.432 141 F N -1.666 118.265 119.950 -0.032 0.000 2.579 141 F HA 0.507 5.034 4.527 -0.000 0.000 0.324 141 F C -1.968 173.825 175.800 -0.012 0.000 1.058 141 F CA -3.410 54.583 58.000 -0.012 0.000 0.944 141 F CB -0.197 38.797 39.000 -0.010 0.000 1.245 141 F HN -0.204 nan 8.300 nan 0.000 0.477 142 P HA 0.176 nan 4.420 nan 0.000 0.266 142 P C -0.521 176.822 177.300 0.072 0.000 1.195 142 P CA 0.048 63.206 63.100 0.096 0.000 0.768 142 P CB 0.739 32.486 31.700 0.077 0.000 0.838 143 T N 1.817 116.397 114.554 0.044 0.000 3.041 143 T HA 0.374 4.724 4.350 -0.000 0.000 0.321 143 T C 0.255 174.967 174.700 0.019 0.000 1.184 143 T CA -0.541 61.580 62.100 0.036 0.000 1.050 143 T CB 0.371 69.269 68.868 0.051 0.000 1.159 143 T HN 0.010 nan 8.240 nan 0.000 0.469 144 L N 3.399 124.630 121.223 0.013 0.000 2.592 144 L HA 0.317 4.657 4.340 -0.000 0.000 0.227 144 L C 2.247 179.121 176.870 0.007 0.000 1.127 144 L CA 0.384 55.228 54.840 0.006 0.000 0.884 144 L CB -0.870 41.189 42.059 -0.000 0.000 1.065 144 L HN 0.574 nan 8.230 nan 0.000 0.457 145 T N -1.370 113.192 114.554 0.013 0.000 3.085 145 T HA -0.015 4.335 4.350 -0.000 0.000 0.263 145 T C 0.987 175.686 174.700 -0.001 0.000 1.127 145 T CA 0.665 62.770 62.100 0.008 0.000 1.103 145 T CB -0.084 68.793 68.868 0.015 0.000 0.921 145 T HN -0.026 nan 8.240 nan 0.000 0.510 146 K N 2.765 123.165 120.400 -0.000 0.000 2.357 146 K HA 0.273 4.593 4.320 -0.000 0.000 0.251 146 K C -0.473 176.125 176.600 -0.004 0.000 1.069 146 K CA -0.502 55.782 56.287 -0.004 0.000 0.994 146 K CB 0.221 32.718 32.500 -0.006 0.000 1.411 146 K HN 0.024 nan 8.250 nan 0.000 0.450 147 K N 2.381 122.778 120.400 -0.006 0.000 2.412 147 K HA 0.145 4.465 4.320 -0.000 0.000 0.281 147 K C -0.234 176.363 176.600 -0.006 0.000 1.027 147 K CA 1.088 57.371 56.287 -0.007 0.000 0.989 147 K CB -0.179 32.315 32.500 -0.011 0.000 0.935 147 K HN 0.853 nan 8.250 nan 0.000 0.475 148 N N 3.066 121.764 118.700 -0.004 0.000 2.608 148 N HA -0.106 4.634 4.740 -0.000 0.000 0.273 148 N C -2.565 172.943 175.510 -0.003 0.000 1.133 148 N CA 0.443 53.491 53.050 -0.003 0.000 0.726 148 N CB -1.729 36.755 38.487 -0.005 0.000 0.890 148 N HN 0.485 nan 8.380 nan 0.000 0.548 149 P HA 0.600 nan 4.420 nan 0.000 0.290 149 P C 0.538 177.839 177.300 0.002 0.000 1.276 149 P CA 0.353 63.453 63.100 -0.000 0.000 0.808 149 P CB 1.458 33.158 31.700 0.001 0.000 0.966 150 K N 2.077 122.478 120.400 0.002 0.000 2.358 150 K HA 0.158 4.478 4.320 -0.000 0.000 0.200 150 K C 0.941 177.551 176.600 0.018 0.000 1.030 150 K CA 0.500 56.789 56.287 0.003 0.000 1.097 150 K CB 0.002 32.498 32.500 -0.007 0.000 0.862 150 K HN 0.385 nan 8.250 nan 0.000 0.534 151 K N -0.871 119.545 120.400 0.027 0.000 2.762 151 K HA 0.813 5.133 4.320 -0.000 0.000 0.292 151 K C -0.697 175.930 176.600 0.045 0.000 1.008 151 K CA -0.272 56.051 56.287 0.060 0.000 1.142 151 K CB 1.706 34.232 32.500 0.043 0.000 1.490 151 K HN 0.280 nan 8.250 nan 0.000 0.581 152 A N 1.367 124.208 122.820 0.035 0.000 2.488 152 A HA 0.449 4.769 4.320 -0.000 0.000 0.295 152 A C -2.763 174.806 177.584 -0.026 0.000 1.045 152 A CA -1.356 50.690 52.037 0.015 0.000 0.703 152 A CB 0.964 19.985 19.000 0.035 0.000 1.271 152 A HN 0.329 nan 8.150 nan 0.000 0.400 153 P HA 0.131 nan 4.420 nan 0.000 0.264 153 P C 0.538 177.798 177.300 -0.067 0.000 1.179 153 P CA 0.170 63.247 63.100 -0.038 0.000 0.763 153 P CB 0.448 32.167 31.700 0.031 0.000 0.806 154 M N 1.480 120.998 119.600 -0.137 0.000 2.447 154 M HA 0.233 4.713 4.480 -0.000 0.000 0.255 154 M C 0.531 176.730 176.300 -0.167 0.000 1.289 154 M CA 0.987 56.179 55.300 -0.181 0.000 1.128 154 M CB 0.470 32.905 32.600 -0.275 0.000 1.540 154 M HN 0.610 nan 8.290 nan 0.000 0.557 155 G N 0.743 109.410 108.800 -0.222 0.000 2.814 155 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.677 155 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.677 155 G C 0.251 174.994 174.900 -0.262 0.000 1.429 155 G CA 0.001 44.974 45.100 -0.212 0.000 0.868 155 G HN 0.472 nan 8.290 nan 0.000 0.553 156 T N -1.470 112.951 114.554 -0.223 0.000 2.881 156 T HA 0.141 4.491 4.350 -0.000 0.000 0.270 156 T C 2.674 177.250 174.700 -0.207 0.000 1.068 156 T CA 2.444 64.412 62.100 -0.220 0.000 1.131 156 T CB -0.382 68.386 68.868 -0.166 0.000 0.871 156 T HN 2.068 nan 8.240 nan 0.000 0.479 157 A N 2.157 124.888 122.820 -0.149 0.000 1.865 157 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 157 A C 2.769 180.252 177.584 -0.169 0.000 1.191 157 A CA 1.841 53.780 52.037 -0.163 0.000 0.623 157 A CB -1.657 17.340 19.000 -0.006 0.000 0.826 157 A HN 0.604 nan 8.150 nan 0.000 0.444 158 G N -0.910 107.791 108.800 -0.165 0.000 2.432 158 G HA2 0.053 4.013 3.960 -0.000 0.000 0.219 158 G HA3 0.053 4.013 3.960 -0.000 0.000 0.219 158 G C 1.672 176.441 174.900 -0.220 0.000 1.135 158 G CA 1.353 46.333 45.100 -0.200 0.000 0.767 158 G HN 0.839 nan 8.290 nan 0.000 0.550 159 A N 0.556 123.240 122.820 -0.225 0.000 1.969 159 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 159 A C 2.357 179.831 177.584 -0.184 0.000 1.169 159 A CA 1.000 52.909 52.037 -0.213 0.000 0.635 159 A CB -0.261 18.604 19.000 -0.225 0.000 0.810 159 A HN 0.384 nan 8.150 nan 0.000 0.445 160 I N -1.551 118.902 120.570 -0.195 0.000 2.202 160 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 160 I C 2.657 178.688 176.117 -0.144 0.000 1.091 160 I CA 1.327 62.517 61.300 -0.184 0.000 1.368 160 I CB -0.303 37.553 38.000 -0.239 0.000 1.058 160 I HN 0.269 nan 8.210 nan 0.000 0.410 161 R N 0.408 120.825 120.500 -0.138 0.000 2.159 161 R HA -0.233 4.107 4.340 -0.000 0.000 0.249 161 R C 2.187 178.436 176.300 -0.085 0.000 1.136 161 R CA 2.070 58.110 56.100 -0.100 0.000 0.951 161 R CB -0.682 29.559 30.300 -0.098 0.000 0.876 161 R HN 0.183 nan 8.270 nan 0.000 0.440 162 V N 0.487 120.338 119.914 -0.106 0.000 2.295 162 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 162 V C 2.212 178.259 176.094 -0.077 0.000 1.049 162 V CA 1.837 64.084 62.300 -0.088 0.000 1.024 162 V CB -0.402 31.352 31.823 -0.115 0.000 0.648 162 V HN 0.358 nan 8.190 nan 0.000 0.447 163 L N -0.187 120.982 121.223 -0.090 0.000 2.261 163 L HA -0.206 4.134 4.340 -0.000 0.000 0.216 163 L C 2.063 178.896 176.870 -0.062 0.000 1.114 163 L CA 1.422 56.215 54.840 -0.078 0.000 0.777 163 L CB -0.563 41.445 42.059 -0.086 0.000 0.910 163 L HN 0.401 nan 8.230 nan 0.000 0.440 164 D N -0.375 119.990 120.400 -0.059 0.000 2.240 164 D HA -0.011 4.629 4.640 -0.000 0.000 0.206 164 D C 2.195 178.477 176.300 -0.030 0.000 0.963 164 D CA 1.036 55.012 54.000 -0.040 0.000 0.863 164 D CB 0.163 40.938 40.800 -0.041 0.000 0.973 164 D HN 0.200 nan 8.370 nan 0.000 0.501 165 A N 0.380 123.181 122.820 -0.032 0.000 2.015 165 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 165 A C 2.076 179.638 177.584 -0.037 0.000 1.163 165 A CA 0.602 52.627 52.037 -0.020 0.000 0.646 165 A CB -0.634 18.361 19.000 -0.007 0.000 0.806 165 A HN 0.222 nan 8.150 nan 0.000 0.448 166 L N -0.598 120.590 121.223 -0.060 0.000 2.456 166 L HA -0.116 4.224 4.340 -0.000 0.000 0.224 166 L C 2.055 178.876 176.870 -0.083 0.000 1.148 166 L CA 0.724 55.505 54.840 -0.099 0.000 0.825 166 L CB -0.184 41.809 42.059 -0.110 0.000 0.937 166 L HN 0.391 nan 8.230 nan 0.000 0.450 167 E N -0.737 119.437 120.200 -0.042 0.000 2.228 167 E HA -0.043 4.307 4.350 -0.000 0.000 0.197 167 E C 1.931 178.529 176.600 -0.004 0.000 0.909 167 E CA 0.068 56.457 56.400 -0.018 0.000 0.911 167 E CB -0.173 29.525 29.700 -0.004 0.000 0.887 167 E HN 0.262 nan 8.360 nan 0.000 0.481 168 R N 1.244 121.742 120.500 -0.003 0.000 2.226 168 R HA -0.139 4.201 4.340 -0.000 0.000 0.246 168 R C 0.920 177.228 176.300 0.013 0.000 1.161 168 R CA 1.677 57.781 56.100 0.008 0.000 0.997 168 R CB -0.019 30.286 30.300 0.007 0.000 0.870 168 R HN 0.042 nan 8.270 nan 0.000 0.465 169 N N -0.321 118.378 118.700 -0.002 0.000 2.250 169 N HA -0.022 4.718 4.740 -0.000 0.000 0.190 169 N C -0.704 174.808 175.510 0.004 0.000 1.116 169 N CA 0.082 53.135 53.050 0.005 0.000 0.881 169 N CB 0.509 38.987 38.487 -0.014 0.000 1.006 169 N HN 0.134 nan 8.380 nan 0.000 0.491 170 N N 0.845 119.537 118.700 -0.013 0.000 2.614 170 N HA -0.225 4.515 4.740 -0.000 0.000 0.276 170 N C -0.833 174.621 175.510 -0.093 0.000 1.119 170 N CA 0.591 53.652 53.050 0.018 0.000 0.742 170 N CB -0.973 37.583 38.487 0.113 0.000 0.900 170 N HN 0.306 nan 8.380 nan 0.000 0.549 171 A N 3.163 125.759 122.820 -0.374 0.000 3.181 171 A HA 0.132 4.452 4.320 -0.000 0.000 0.293 171 A C 1.520 178.587 177.584 -0.861 0.000 1.346 171 A CA 0.126 51.509 52.037 -1.091 0.000 1.018 171 A CB -0.555 17.804 19.000 -1.068 0.000 1.093 171 A HN 0.720 nan 8.150 nan 0.000 0.629 172 H N -1.523 117.406 119.070 -0.234 0.000 2.538 172 H HA -0.235 4.321 4.556 -0.000 0.000 0.294 172 H C 1.217 176.582 175.328 0.063 0.000 1.083 172 H CA 1.674 57.703 56.048 -0.033 0.000 1.233 172 H CB -0.391 29.424 29.762 0.088 0.000 1.360 172 H HN 0.921 nan 8.280 nan 0.000 0.571 173 W N 0.413 121.455 121.300 -0.431 0.000 3.290 173 W HA 0.387 5.047 4.660 -0.000 0.000 0.287 173 W C -0.218 176.295 176.519 -0.010 0.000 1.288 173 W CA -1.271 55.957 57.345 -0.194 0.000 1.725 173 W CB -0.684 28.589 29.460 -0.311 0.000 1.103 173 W HN 0.112 nan 8.180 nan 0.000 0.670 174 C N 4.373 123.488 119.300 -0.309 0.000 2.298 174 C HA 0.569 5.029 4.460 -0.000 0.000 0.323 174 C C 0.349 175.331 174.990 -0.013 0.000 1.284 174 C CA -0.980 57.934 59.018 -0.174 0.000 1.577 174 C CB -0.052 27.439 27.740 -0.416 0.000 2.249 174 C HN 0.135 nan 8.230 nan 0.000 0.497 175 R N 2.578 123.146 120.500 0.113 0.000 2.543 175 R HA 0.651 4.990 4.340 -0.000 0.000 0.268 175 R C 0.266 176.564 176.300 -0.004 0.000 1.067 175 R CA -0.206 55.946 56.100 0.086 0.000 1.142 175 R CB 1.113 31.518 30.300 0.174 0.000 1.110 175 R HN 0.873 nan 8.270 nan 0.000 0.549 176 T N -2.683 111.837 114.554 -0.056 0.000 2.907 176 T HA 0.686 5.036 4.350 -0.000 0.000 0.292 176 T C -0.218 174.408 174.700 -0.123 0.000 1.043 176 T CA -0.864 61.198 62.100 -0.063 0.000 1.003 176 T CB 1.591 70.431 68.868 -0.047 0.000 1.084 176 T HN 0.385 nan 8.240 nan 0.000 0.483 177 V N -1.208 118.645 119.914 -0.102 0.000 2.888 177 V HA 0.968 5.088 4.120 -0.000 0.000 0.309 177 V C 0.110 176.144 176.094 -0.100 0.000 1.114 177 V CA -0.773 61.468 62.300 -0.099 0.000 0.940 177 V CB 1.478 33.237 31.823 -0.107 0.000 1.021 177 V HN 1.355 nan 8.190 nan 0.000 0.426 178 G N 3.009 111.747 108.800 -0.104 0.000 2.377 178 G HA2 0.720 4.680 3.960 -0.000 0.000 0.299 178 G HA3 0.720 4.680 3.960 -0.000 0.000 0.299 178 G C -0.970 173.845 174.900 -0.142 0.000 1.150 178 G CA -0.612 44.408 45.100 -0.133 0.000 0.847 178 G HN 1.140 nan 8.290 nan 0.000 0.501 179 I N 0.034 120.509 120.570 -0.159 0.000 2.994 179 I HA 0.696 4.866 4.170 -0.000 0.000 0.306 179 I C -0.027 176.010 176.117 -0.133 0.000 1.195 179 I CA -0.459 60.752 61.300 -0.149 0.000 1.001 179 I CB 2.350 40.245 38.000 -0.176 0.000 1.244 179 I HN 1.139 nan 8.210 nan 0.000 0.437 180 G N 3.913 112.665 108.800 -0.081 0.000 2.599 180 G HA2 0.352 4.311 3.960 -0.000 0.000 0.440 180 G HA3 0.352 4.311 3.960 -0.000 0.000 0.440 180 G C 0.411 175.344 174.900 0.055 0.000 1.018 180 G CA -0.319 44.756 45.100 -0.041 0.000 1.311 180 G HN 1.790 nan 8.290 nan 0.000 0.604 181 G N -0.597 108.278 108.800 0.125 0.000 2.136 181 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.242 181 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.242 181 G C 0.437 175.579 174.900 0.404 0.000 0.989 181 G CA 0.301 45.555 45.100 0.257 0.000 0.682 181 G HN 1.533 nan 8.290 nan 0.000 0.522 182 L N 1.532 122.920 121.223 0.275 0.000 2.410 182 L HA 0.487 4.827 4.340 -0.000 0.000 0.273 182 L C 0.873 177.844 176.870 0.167 0.000 1.144 182 L CA 0.308 55.288 54.840 0.233 0.000 0.863 182 L CB -0.298 41.807 42.059 0.078 0.000 1.140 182 L HN 0.320 nan 8.230 nan 0.000 0.463 183 H N 3.555 122.628 119.070 0.004 0.000 2.941 183 H HA 0.256 4.812 4.556 -0.000 0.000 0.344 183 H C -1.769 173.536 175.328 -0.038 0.000 1.235 183 H CA -1.560 54.474 56.048 -0.023 0.000 1.149 183 H CB 2.023 31.763 29.762 -0.037 0.000 1.885 183 H HN 0.190 nan 8.280 nan 0.000 0.558 184 P HA -0.148 nan 4.420 nan 0.000 0.221 184 P C 0.484 177.785 177.300 0.002 0.000 1.145 184 P CA 1.611 64.725 63.100 0.022 0.000 0.795 184 P CB -0.102 31.612 31.700 0.023 0.000 0.775 185 D N -1.712 118.688 120.400 0.001 0.000 2.338 185 D HA -0.065 4.575 4.640 -0.000 0.000 0.239 185 D C 0.817 177.059 176.300 -0.097 0.000 1.095 185 D CA 0.219 54.192 54.000 -0.046 0.000 0.888 185 D CB -0.797 39.959 40.800 -0.074 0.000 0.899 185 D HN 0.203 nan 8.370 nan 0.000 0.525 186 N N -1.040 117.609 118.700 -0.086 0.000 1.872 186 N HA 0.000 4.740 4.740 -0.000 0.000 0.223 186 N C 0.542 176.021 175.510 -0.051 0.000 1.424 186 N CA -0.287 52.696 53.050 -0.111 0.000 0.710 186 N CB -0.892 37.449 38.487 -0.244 0.000 1.074 186 N HN 0.180 nan 8.380 nan 0.000 0.544 187 I N 1.828 122.354 120.570 -0.072 0.000 2.202 187 I HA -0.134 4.036 4.170 -0.000 0.000 0.242 187 I C 2.174 178.141 176.117 -0.250 0.000 1.091 187 I CA 1.375 62.617 61.300 -0.097 0.000 1.368 187 I CB -0.086 37.872 38.000 -0.069 0.000 1.058 187 I HN 0.165 nan 8.210 nan 0.000 0.410 188 E N 0.377 120.354 120.200 -0.370 0.000 2.033 188 E HA -0.345 4.005 4.350 -0.000 0.000 0.199 188 E C 2.291 178.385 176.600 -0.844 0.000 1.011 188 E CA 1.619 57.584 56.400 -0.725 0.000 0.815 188 E CB -0.512 28.663 29.700 -0.874 0.000 0.755 188 E HN 0.428 nan 8.360 nan 0.000 0.451 189 R N 1.175 121.241 120.500 -0.723 0.000 2.091 189 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 189 R C 2.360 178.526 176.300 -0.222 0.000 1.136 189 R CA 1.414 57.279 56.100 -0.392 0.000 0.959 189 R CB -0.242 29.950 30.300 -0.180 0.000 0.856 189 R HN 0.035 nan 8.270 nan 0.000 0.437 190 V N 1.016 120.835 119.914 -0.159 0.000 2.295 190 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 190 V C 2.282 178.275 176.094 -0.168 0.000 1.049 190 V CA 1.366 63.599 62.300 -0.111 0.000 1.024 190 V CB -0.442 31.356 31.823 -0.041 0.000 0.648 190 V HN 0.298 nan 8.190 nan 0.000 0.447 191 L N -0.855 120.224 121.223 -0.241 0.000 2.079 191 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 191 L C 2.199 178.973 176.870 -0.160 0.000 1.081 191 L CA 2.060 56.762 54.840 -0.230 0.000 0.752 191 L CB -1.116 40.712 42.059 -0.384 0.000 0.896 191 L HN 0.525 nan 8.230 nan 0.000 0.433 192 Y N 0.229 120.271 120.300 -0.431 0.000 2.220 192 Y HA -0.244 4.306 4.550 -0.000 0.000 0.291 192 Y C 2.331 178.169 175.900 -0.103 0.000 1.129 192 Y CA 1.213 59.191 58.100 -0.203 0.000 1.161 192 Y CB 0.271 38.619 38.460 -0.186 0.000 0.997 192 Y HN 0.429 nan 8.280 nan 0.000 0.522 193 Q N -1.345 118.278 119.800 -0.295 0.000 2.384 193 Q HA 0.124 4.464 4.340 -0.000 0.000 0.207 193 Q C 0.536 176.349 176.000 -0.311 0.000 0.904 193 Q CA 0.091 55.639 55.803 -0.426 0.000 0.933 193 Q CB -0.021 28.436 28.738 -0.467 0.000 1.077 193 Q HN 0.227 nan 8.270 nan 0.000 0.522 194 C N 3.343 122.519 119.300 -0.207 0.000 2.365 194 C HA 0.433 4.893 4.460 -0.000 0.000 0.412 194 C C 0.197 175.109 174.990 -0.130 0.000 1.023 194 C CA -0.764 58.147 59.018 -0.178 0.000 1.287 194 C CB -1.707 25.945 27.740 -0.146 0.000 1.675 194 C HN 0.366 nan 8.230 nan 0.000 0.520 195 V N 1.218 121.029 119.914 -0.172 0.000 3.087 195 V HA 0.673 4.793 4.120 -0.000 0.000 0.306 195 V C 0.004 176.021 176.094 -0.127 0.000 1.187 195 V CA -0.644 61.593 62.300 -0.105 0.000 0.999 195 V CB 1.422 33.217 31.823 -0.047 0.000 1.049 195 V HN 0.420 nan 8.190 nan 0.000 0.431 196 S N 1.948 117.623 115.700 -0.041 0.000 2.558 196 S HA 0.061 4.531 4.470 -0.000 0.000 0.287 196 S C 1.438 176.057 174.600 0.032 0.000 1.321 196 S CA 0.688 58.879 58.200 -0.016 0.000 1.048 196 S CB 0.823 64.034 63.200 0.019 0.000 0.844 196 S HN 1.108 nan 8.310 nan 0.000 0.512 197 S N 2.938 118.653 115.700 0.025 0.000 2.400 197 S HA -0.156 4.314 4.470 -0.000 0.000 0.232 197 S C 1.505 176.239 174.600 0.224 0.000 1.025 197 S CA 1.808 60.071 58.200 0.106 0.000 0.993 197 S CB -0.640 62.587 63.200 0.044 0.000 0.808 197 S HN 0.952 nan 8.310 nan 0.000 0.478 198 N N 0.066 118.848 118.700 0.135 0.000 2.398 198 N HA 0.239 4.979 4.740 -0.000 0.000 0.188 198 N C 1.104 176.689 175.510 0.124 0.000 1.122 198 N CA 0.783 53.895 53.050 0.103 0.000 0.866 198 N CB -0.263 38.255 38.487 0.051 0.000 0.970 198 N HN 0.286 nan 8.380 nan 0.000 0.462 199 G N -0.565 108.363 108.800 0.213 0.000 2.220 199 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.269 199 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.269 199 G C 1.285 176.259 174.900 0.124 0.000 0.977 199 G CA 0.948 46.188 45.100 0.233 0.000 0.634 199 G HN 0.774 nan 8.290 nan 0.000 0.539 200 K N -0.176 120.274 120.400 0.083 0.000 2.147 200 K HA 0.218 4.538 4.320 -0.000 0.000 0.205 200 K C 1.448 178.082 176.600 0.056 0.000 1.049 200 K CA 1.835 58.157 56.287 0.058 0.000 0.936 200 K CB -0.076 32.450 32.500 0.043 0.000 0.722 200 K HN 0.759 nan 8.250 nan 0.000 0.446 201 R N 0.043 120.573 120.500 0.051 0.000 2.637 201 R HA 0.452 4.792 4.340 -0.000 0.000 0.291 201 R C -0.550 175.770 176.300 0.033 0.000 0.963 201 R CA 0.226 56.348 56.100 0.037 0.000 0.901 201 R CB 1.875 32.183 30.300 0.014 0.000 1.160 201 R HN 0.460 nan 8.270 nan 0.000 0.457 202 S N 3.653 119.374 115.700 0.035 0.000 2.900 202 S HA 0.503 4.973 4.470 -0.000 0.000 0.320 202 S C -0.551 174.059 174.600 0.017 0.000 1.130 202 S CA -0.895 57.322 58.200 0.028 0.000 0.863 202 S CB 0.867 64.106 63.200 0.064 0.000 1.295 202 S HN 0.462 nan 8.310 nan 0.000 0.596 203 L N 1.601 122.832 121.223 0.013 0.000 2.397 203 L HA 0.338 4.678 4.340 -0.000 0.000 0.271 203 L C 0.507 177.401 176.870 0.039 0.000 1.148 203 L CA -0.324 54.518 54.840 0.004 0.000 0.825 203 L CB 0.505 42.553 42.059 -0.019 0.000 1.117 203 L HN 0.778 nan 8.230 nan 0.000 0.456 204 D N 1.788 122.213 120.400 0.042 0.000 2.350 204 D HA 0.186 4.826 4.640 -0.000 0.000 0.213 204 D C 0.612 176.987 176.300 0.124 0.000 1.031 204 D CA 0.367 54.428 54.000 0.102 0.000 0.861 204 D CB 1.176 42.075 40.800 0.165 0.000 0.926 204 D HN 0.726 nan 8.370 nan 0.000 0.520 205 G N 0.311 109.155 108.800 0.073 0.000 2.387 205 G HA2 0.375 4.335 3.960 -0.000 0.000 0.294 205 G HA3 0.375 4.335 3.960 -0.000 0.000 0.294 205 G C -1.553 173.367 174.900 0.034 0.000 1.509 205 G CA -0.870 44.279 45.100 0.081 0.000 0.806 205 G HN -0.009 nan 8.290 nan 0.000 0.546 206 I N 0.044 120.634 120.570 0.032 0.000 2.392 206 I HA 0.453 4.623 4.170 -0.000 0.000 0.295 206 I C 0.065 176.178 176.117 -0.007 0.000 0.985 206 I CA -0.712 60.584 61.300 -0.006 0.000 1.221 206 I CB 1.844 39.837 38.000 -0.013 0.000 1.366 206 I HN 0.517 nan 8.210 nan 0.000 0.467 207 C N 8.115 127.372 119.300 -0.072 0.000 2.264 207 C HA 0.739 5.199 4.460 -0.000 0.000 0.324 207 C C 0.039 174.952 174.990 -0.128 0.000 1.267 207 C CA -0.305 58.630 59.018 -0.139 0.000 1.618 207 C CB -0.283 27.271 27.740 -0.310 0.000 2.278 207 C HN 0.621 nan 8.230 nan 0.000 0.499 208 V N 5.529 125.379 119.914 -0.108 0.000 2.769 208 V HA 0.796 4.916 4.120 -0.000 0.000 0.312 208 V C -0.065 175.967 176.094 -0.104 0.000 1.061 208 V CA -0.401 61.830 62.300 -0.115 0.000 0.931 208 V CB 1.333 33.075 31.823 -0.136 0.000 1.010 208 V HN 0.625 nan 8.190 nan 0.000 0.433 209 V N 2.467 122.323 119.914 -0.096 0.000 2.988 209 V HA 0.030 4.150 4.120 -0.000 0.000 0.223 209 V C 2.421 178.477 176.094 -0.062 0.000 1.144 209 V CA 1.549 63.809 62.300 -0.066 0.000 1.242 209 V CB 0.340 32.135 31.823 -0.047 0.000 1.073 209 V HN 1.078 nan 8.190 nan 0.000 0.508 210 S N -0.340 115.331 115.700 -0.048 0.000 2.555 210 S HA -0.169 4.301 4.470 -0.000 0.000 0.230 210 S C 1.480 176.044 174.600 -0.060 0.000 0.978 210 S CA 1.336 59.525 58.200 -0.018 0.000 0.934 210 S CB -0.342 62.888 63.200 0.050 0.000 0.766 210 S HN 0.568 nan 8.310 nan 0.000 0.533 211 D N 1.815 122.103 120.400 -0.186 0.000 2.137 211 D HA 0.086 4.726 4.640 -0.000 0.000 0.202 211 D C 1.688 177.922 176.300 -0.109 0.000 0.970 211 D CA 0.997 54.855 54.000 -0.237 0.000 0.837 211 D CB -0.086 40.458 40.800 -0.426 0.000 0.981 211 D HN 0.513 nan 8.370 nan 0.000 0.475 212 I N 0.381 120.898 120.570 -0.088 0.000 2.556 212 I HA -0.096 4.074 4.170 -0.000 0.000 0.251 212 I C 2.162 178.258 176.117 -0.035 0.000 1.105 212 I CA 0.148 61.416 61.300 -0.054 0.000 1.436 212 I CB 0.059 38.030 38.000 -0.049 0.000 1.139 212 I HN -0.060 nan 8.210 nan 0.000 0.438 213 I N 1.639 122.190 120.570 -0.031 0.000 2.361 213 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 213 I C 2.428 178.540 176.117 -0.008 0.000 1.133 213 I CA 1.516 62.806 61.300 -0.015 0.000 1.413 213 I CB -1.245 36.749 38.000 -0.011 0.000 1.073 213 I HN 0.187 nan 8.210 nan 0.000 0.424 214 A N -0.235 122.580 122.820 -0.008 0.000 2.308 214 A HA 0.114 4.434 4.320 -0.000 0.000 0.217 214 A C 1.340 178.926 177.584 0.004 0.000 1.216 214 A CA -0.024 52.015 52.037 0.003 0.000 0.864 214 A CB -0.115 18.893 19.000 0.015 0.000 0.902 214 A HN 0.266 nan 8.150 nan 0.000 0.499 215 S N -0.216 115.482 115.700 -0.004 0.000 2.549 215 S HA 0.344 4.814 4.470 -0.000 0.000 0.279 215 S C 0.916 175.516 174.600 -0.000 0.000 1.321 215 S CA -0.462 57.737 58.200 -0.002 0.000 1.054 215 S CB 0.246 63.439 63.200 -0.011 0.000 0.899 215 S HN 0.388 nan 8.310 nan 0.000 0.497 216 L N 3.078 124.302 121.223 0.003 0.000 2.622 216 L HA 0.188 4.527 4.340 -0.000 0.000 0.233 216 L C 0.560 177.430 176.870 0.001 0.000 1.156 216 L CA 0.538 55.380 54.840 0.003 0.000 0.866 216 L CB -0.047 42.014 42.059 0.004 0.000 0.980 216 L HN 0.555 nan 8.230 nan 0.000 0.448 217 D N -0.843 119.555 120.400 -0.002 0.000 2.584 217 D HA 0.199 4.839 4.640 -0.000 0.000 0.238 217 D C 0.733 177.027 176.300 -0.010 0.000 1.302 217 D CA 0.180 54.177 54.000 -0.005 0.000 0.884 217 D CB 0.999 41.797 40.800 -0.003 0.000 1.456 217 D HN -0.032 nan 8.370 nan 0.000 0.528 218 A N 2.388 125.199 122.820 -0.015 0.000 1.908 218 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 218 A C 2.245 179.815 177.584 -0.024 0.000 1.181 218 A CA 2.126 54.149 52.037 -0.023 0.000 0.627 218 A CB -0.448 18.534 19.000 -0.031 0.000 0.818 218 A HN 0.598 nan 8.150 nan 0.000 0.445 219 A N -0.150 122.658 122.820 -0.021 0.000 1.869 219 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 219 A C 2.171 179.747 177.584 -0.012 0.000 1.203 219 A CA 2.418 54.445 52.037 -0.017 0.000 0.638 219 A CB -0.616 18.377 19.000 -0.011 0.000 0.831 219 A HN 0.571 nan 8.150 nan 0.000 0.450 220 K N -0.915 119.480 120.400 -0.008 0.000 2.025 220 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 220 K C 2.382 178.977 176.600 -0.007 0.000 1.049 220 K CA 1.390 57.674 56.287 -0.005 0.000 0.933 220 K CB -0.254 32.245 32.500 -0.002 0.000 0.714 220 K HN 0.388 nan 8.250 nan 0.000 0.438 221 S N -0.069 115.624 115.700 -0.011 0.000 2.387 221 S HA -0.136 4.334 4.470 -0.000 0.000 0.230 221 S C 1.737 176.324 174.600 -0.021 0.000 1.035 221 S CA 1.865 60.055 58.200 -0.017 0.000 1.014 221 S CB -0.287 62.898 63.200 -0.025 0.000 0.836 221 S HN 0.464 nan 8.310 nan 0.000 0.466 222 T N 1.511 116.052 114.554 -0.021 0.000 2.857 222 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 222 T C 2.344 177.038 174.700 -0.010 0.000 1.048 222 T CA 1.658 63.746 62.100 -0.020 0.000 1.139 222 T CB -0.428 68.425 68.868 -0.024 0.000 0.874 222 T HN 0.588 nan 8.240 nan 0.000 0.455 223 K N 1.485 121.882 120.400 -0.006 0.000 2.026 223 K HA -0.005 4.314 4.320 -0.000 0.000 0.208 223 K C 2.121 178.724 176.600 0.005 0.000 1.048 223 K CA 1.511 57.799 56.287 0.001 0.000 0.929 223 K CB -1.267 31.234 32.500 0.002 0.000 0.713 223 K HN 0.483 nan 8.250 nan 0.000 0.439 224 I N 0.689 121.260 120.570 0.003 0.000 2.076 224 I HA -0.301 3.869 4.170 -0.000 0.000 0.237 224 I C 2.615 178.737 176.117 0.009 0.000 1.059 224 I CA 1.559 62.863 61.300 0.007 0.000 1.317 224 I CB -0.400 37.603 38.000 0.005 0.000 1.037 224 I HN 0.226 nan 8.210 nan 0.000 0.398 225 L N -0.018 121.204 121.223 -0.002 0.000 2.081 225 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 225 L C 2.821 179.699 176.870 0.012 0.000 1.080 225 L CA 1.293 56.131 54.840 -0.003 0.000 0.754 225 L CB -0.809 41.237 42.059 -0.021 0.000 0.893 225 L HN 0.333 nan 8.230 nan 0.000 0.433 226 R N 0.524 121.031 120.500 0.012 0.000 2.070 226 R HA -0.103 4.237 4.340 -0.000 0.000 0.233 226 R C 2.278 178.595 176.300 0.029 0.000 1.137 226 R CA 1.544 57.656 56.100 0.019 0.000 0.945 226 R CB -1.308 29.000 30.300 0.014 0.000 0.845 226 R HN 0.392 nan 8.270 nan 0.000 0.430 227 G N 1.016 109.832 108.800 0.026 0.000 2.547 227 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.221 227 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.221 227 G C 1.283 176.215 174.900 0.054 0.000 1.140 227 G CA 1.100 46.219 45.100 0.033 0.000 0.760 227 G HN 0.253 nan 8.290 nan 0.000 0.583 228 L N 0.193 121.453 121.223 0.061 0.000 2.179 228 L HA 0.262 4.602 4.340 -0.000 0.000 0.208 228 L C 2.700 179.661 176.870 0.151 0.000 1.096 228 L CA 0.584 55.482 54.840 0.097 0.000 0.779 228 L CB -0.331 41.759 42.059 0.052 0.000 0.922 228 L HN 0.207 nan 8.230 nan 0.000 0.443 229 I N 0.320 120.953 120.570 0.105 0.000 2.546 229 I HA -0.194 3.976 4.170 -0.000 0.000 0.255 229 I C 0.957 177.152 176.117 0.130 0.000 1.163 229 I CA 1.198 62.574 61.300 0.126 0.000 1.457 229 I CB -0.203 37.840 38.000 0.073 0.000 1.092 229 I HN 0.410 nan 8.210 nan 0.000 0.434 230 D N -0.673 119.770 120.400 0.072 0.000 2.479 230 D HA 0.076 4.716 4.640 -0.000 0.000 0.218 230 D C 0.644 176.930 176.300 -0.024 0.000 1.177 230 D CA -0.302 53.711 54.000 0.021 0.000 0.830 230 D CB 0.015 40.824 40.800 0.015 0.000 1.014 230 D HN 0.003 nan 8.370 nan 0.000 0.503 231 K N -0.028 120.366 120.400 -0.010 0.000 2.132 231 K HA 0.311 4.631 4.320 -0.000 0.000 0.240 231 K C 0.573 176.987 176.600 -0.310 0.000 1.036 231 K CA 0.505 56.751 56.287 -0.068 0.000 0.888 231 K CB 0.587 33.114 32.500 0.043 0.000 1.071 231 K HN 0.130 nan 8.250 nan 0.000 0.502 232 T N -2.662 111.681 114.554 -0.351 0.000 3.130 232 T HA 0.200 4.550 4.350 -0.000 0.000 0.288 232 T C -0.628 173.810 174.700 -0.437 0.000 0.936 232 T CA -0.526 61.212 62.100 -0.602 0.000 0.897 232 T CB 0.266 68.936 68.868 -0.330 0.000 1.178 232 T HN 0.346 nan 8.240 nan 0.000 0.543 233 D N 1.790 122.096 120.400 -0.156 0.000 2.414 233 D HA 0.208 4.848 4.640 -0.000 0.000 0.232 233 D C -1.537 174.935 176.300 0.288 0.000 1.070 233 D CA -0.423 53.601 54.000 0.039 0.000 0.839 233 D CB 1.468 42.281 40.800 0.021 0.000 1.079 233 D HN 0.159 nan 8.370 nan 0.000 0.521 234 Y N 2.967 123.355 120.300 0.148 0.000 2.751 234 Y HA 0.159 4.709 4.550 -0.000 0.000 0.333 234 Y C 0.178 176.150 175.900 0.121 0.000 1.122 234 Y CA -1.064 57.112 58.100 0.126 0.000 1.367 234 Y CB 0.104 38.542 38.460 -0.038 0.000 1.242 234 Y HN 0.115 nan 8.280 nan 0.000 0.505 235 K N 5.547 125.971 120.400 0.040 0.000 2.278 235 K HA 0.113 4.433 4.320 -0.000 0.000 0.289 235 K C 0.159 176.587 176.600 -0.287 0.000 1.080 235 K CA -0.044 56.159 56.287 -0.140 0.000 0.934 235 K CB -0.311 32.143 32.500 -0.077 0.000 1.093 235 K HN 0.619 nan 8.250 nan 0.000 0.459 236 F N 2.408 122.032 119.950 -0.543 0.000 2.717 236 F HA 0.308 4.835 4.527 -0.000 0.000 0.297 236 F C -0.183 175.475 175.800 -0.236 0.000 1.113 236 F CA -0.667 56.963 58.000 -0.617 0.000 1.319 236 F CB 0.511 38.920 39.000 -0.985 0.000 1.097 236 F HN 0.093 nan 8.300 nan 0.000 0.595 237 V N 1.797 121.196 119.914 -0.858 0.000 2.638 237 V HA 0.325 4.445 4.120 -0.000 0.000 0.306 237 V C -0.623 175.266 176.094 -0.340 0.000 1.052 237 V CA -0.896 61.102 62.300 -0.504 0.000 0.885 237 V CB 1.656 33.143 31.823 -0.560 0.000 0.999 237 V HN 0.260 nan 8.190 nan 0.000 0.424 238 N N 5.605 124.199 118.700 -0.178 0.000 3.117 238 N HA 0.283 5.023 4.740 -0.000 0.000 0.323 238 N C -0.570 174.881 175.510 -0.099 0.000 1.245 238 N CA 0.443 53.421 53.050 -0.119 0.000 1.191 238 N CB -0.452 37.988 38.487 -0.078 0.000 1.451 238 N HN 0.587 nan 8.380 nan 0.000 0.555 239 I N -1.798 118.692 120.570 -0.134 0.000 3.195 239 I HA 0.394 4.564 4.170 -0.000 0.000 0.313 239 I C 0.783 176.845 176.117 -0.092 0.000 1.237 239 I CA -1.609 59.640 61.300 -0.086 0.000 0.963 239 I CB 1.638 39.595 38.000 -0.071 0.000 1.278 239 I HN 0.018 nan 8.210 nan 0.000 0.460 240 G N 1.825 110.599 108.800 -0.043 0.000 2.606 240 G HA2 0.573 4.532 3.960 -0.000 0.000 0.252 240 G HA3 0.573 4.532 3.960 -0.000 0.000 0.252 240 G C -1.027 173.854 174.900 -0.032 0.000 1.206 240 G CA -0.132 44.950 45.100 -0.031 0.000 0.861 240 G HN 0.392 nan 8.290 nan 0.000 0.561 241 L N 0.176 121.388 121.223 -0.019 0.000 2.666 241 L HA 0.519 4.859 4.340 -0.000 0.000 0.258 241 L C -0.164 176.713 176.870 0.012 0.000 0.991 241 L CA -0.424 54.418 54.840 0.003 0.000 0.916 241 L CB 1.046 43.108 42.059 0.004 0.000 1.199 241 L HN 0.442 nan 8.230 nan 0.000 0.439 247 L N 2.958 124.277 121.223 0.159 0.000 2.654 247 L HA -0.039 4.301 4.340 -0.000 0.000 0.309 247 L C 0.936 177.785 176.870 -0.036 0.000 1.267 247 L CA 0.791 55.635 54.840 0.007 0.000 0.866 247 L CB 0.157 42.199 42.059 -0.028 0.000 1.108 247 L HN 0.581 nan 8.230 nan 0.000 0.516 248 T N 1.125 115.605 114.554 -0.122 0.000 2.779 248 T HA 0.226 4.576 4.350 -0.000 0.000 0.296 248 T C 0.402 174.952 174.700 -0.249 0.000 0.938 248 T CA -0.570 61.348 62.100 -0.303 0.000 1.119 248 T CB 0.287 68.977 68.868 -0.295 0.000 0.891 248 T HN 0.733 nan 8.240 nan 0.000 0.526 249 T N 1.008 115.399 114.554 -0.272 0.000 2.904 249 T HA 0.176 4.526 4.350 -0.000 0.000 0.290 249 T C 1.677 176.254 174.700 -0.205 0.000 1.018 249 T CA -0.732 61.255 62.100 -0.188 0.000 1.075 249 T CB 0.884 69.666 68.868 -0.143 0.000 0.986 249 T HN 0.426 nan 8.240 nan 0.000 0.523 250 T N 1.713 116.154 114.554 -0.188 0.000 2.653 250 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 250 T C 1.558 176.126 174.700 -0.219 0.000 1.035 250 T CA 2.016 63.977 62.100 -0.232 0.000 1.154 250 T CB -0.645 68.091 68.868 -0.220 0.000 0.862 250 T HN 0.744 nan 8.240 nan 0.000 0.441 251 D N 0.774 121.073 120.400 -0.167 0.000 2.203 251 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 251 D C 2.082 178.298 176.300 -0.140 0.000 0.997 251 D CA 1.204 55.121 54.000 -0.138 0.000 0.863 251 D CB -0.118 40.620 40.800 -0.104 0.000 0.928 251 D HN 0.602 nan 8.370 nan 0.000 0.458 252 E N 0.485 120.583 120.200 -0.170 0.000 2.033 252 E HA -0.024 4.326 4.350 -0.000 0.000 0.189 252 E C 2.442 178.952 176.600 -0.149 0.000 0.979 252 E CA 0.158 56.455 56.400 -0.172 0.000 0.802 252 E CB 0.021 29.548 29.700 -0.287 0.000 0.763 252 E HN 0.237 nan 8.360 nan 0.000 0.449 253 I N 1.520 121.980 120.570 -0.183 0.000 2.502 253 I HA -0.337 3.833 4.170 -0.000 0.000 0.258 253 I C 2.640 178.673 176.117 -0.141 0.000 1.172 253 I CA 1.238 62.449 61.300 -0.148 0.000 1.430 253 I CB -0.287 37.580 38.000 -0.222 0.000 1.086 253 I HN 0.216 nan 8.210 nan 0.000 0.440 254 Q N 1.056 120.756 119.800 -0.166 0.000 2.134 254 Q HA -0.140 4.200 4.340 -0.000 0.000 0.195 254 Q C 2.350 178.303 176.000 -0.079 0.000 0.958 254 Q CA 1.687 57.407 55.803 -0.137 0.000 0.840 254 Q CB 0.026 28.669 28.738 -0.159 0.000 0.918 254 Q HN 0.503 nan 8.270 nan 0.000 0.467 255 S N 0.041 115.698 115.700 -0.072 0.000 2.423 255 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 255 S C 1.881 176.465 174.600 -0.028 0.000 1.014 255 S CA 0.902 59.075 58.200 -0.045 0.000 0.965 255 S CB -0.442 62.734 63.200 -0.040 0.000 0.785 255 S HN 0.442 nan 8.310 nan 0.000 0.495 256 I N 1.683 122.237 120.570 -0.026 0.000 2.133 256 I HA -0.101 4.069 4.170 -0.000 0.000 0.238 256 I C 2.299 178.419 176.117 0.005 0.000 1.074 256 I CA 1.348 62.648 61.300 -0.000 0.000 1.342 256 I CB -0.350 37.657 38.000 0.012 0.000 1.053 256 I HN 0.265 nan 8.210 nan 0.000 0.404 257 I N 0.200 120.777 120.570 0.011 0.000 2.657 257 I HA -0.252 3.917 4.170 -0.000 0.000 0.261 257 I C 2.356 178.474 176.117 0.001 0.000 1.212 257 I CA 0.950 62.267 61.300 0.028 0.000 1.453 257 I CB -0.520 37.518 38.000 0.063 0.000 1.092 257 I HN 0.232 nan 8.210 nan 0.000 0.452 258 S N 0.712 116.403 115.700 -0.015 0.000 2.327 258 S HA -0.064 4.406 4.470 -0.000 0.000 0.213 258 S C 1.755 176.335 174.600 -0.033 0.000 1.032 258 S CA 0.631 58.816 58.200 -0.025 0.000 0.960 258 S CB -0.276 62.906 63.200 -0.030 0.000 0.900 258 S HN 0.447 nan 8.310 nan 0.000 0.469 259 N N 1.129 119.810 118.700 -0.033 0.000 2.096 259 N HA -0.180 4.560 4.740 -0.000 0.000 0.195 259 N C 1.908 177.371 175.510 -0.078 0.000 1.017 259 N CA 1.949 54.968 53.050 -0.051 0.000 0.870 259 N CB -0.696 37.774 38.487 -0.028 0.000 1.024 259 N HN 0.495 nan 8.380 nan 0.000 0.434 260 T N 0.421 114.949 114.554 -0.043 0.000 2.904 260 T HA 0.033 4.383 4.350 -0.000 0.000 0.267 260 T C 2.089 176.764 174.700 -0.042 0.000 1.059 260 T CA 0.437 62.513 62.100 -0.039 0.000 1.137 260 T CB 0.059 68.927 68.868 -0.000 0.000 0.879 260 T HN 0.116 nan 8.240 nan 0.000 0.467 261 L N 0.084 121.286 121.223 -0.035 0.000 2.127 261 L HA 0.230 4.570 4.340 -0.000 0.000 0.203 261 L C 2.768 179.614 176.870 -0.039 0.000 1.080 261 L CA 1.131 55.953 54.840 -0.029 0.000 0.768 261 L CB -0.306 41.737 42.059 -0.027 0.000 0.924 261 L HN 0.217 nan 8.230 nan 0.000 0.444 262 K N 0.350 120.718 120.400 -0.053 0.000 2.432 262 K HA -0.031 4.289 4.320 -0.000 0.000 0.196 262 K C 1.386 177.933 176.600 -0.088 0.000 1.038 262 K CA 0.939 57.193 56.287 -0.056 0.000 0.986 262 K CB 0.212 32.682 32.500 -0.050 0.000 0.782 262 K HN 0.246 nan 8.250 nan 0.000 0.485 263 A N 0.527 123.261 122.820 -0.144 0.000 2.431 263 A HA 0.242 4.562 4.320 -0.000 0.000 0.239 263 A C 0.577 178.074 177.584 -0.145 0.000 1.230 263 A CA 0.292 52.172 52.037 -0.262 0.000 0.928 263 A CB -0.131 18.494 19.000 -0.625 0.000 1.006 263 A HN 0.376 nan 8.150 nan 0.000 0.520 264 R N 0.511 120.973 120.500 -0.063 0.000 2.137 264 R HA -0.109 4.231 4.340 -0.000 0.000 0.219 264 R C -2.496 173.819 176.300 0.025 0.000 0.736 264 R CA 1.216 57.312 56.100 -0.007 0.000 0.550 264 R CB -2.568 27.740 30.300 0.013 0.000 1.568 264 R HN 0.495 nan 8.270 nan 0.000 0.549 265 P HA 0.253 nan 4.420 nan 0.000 0.275 265 P C -0.113 177.242 177.300 0.092 0.000 1.227 265 P CA -0.904 62.249 63.100 0.088 0.000 0.781 265 P CB 0.976 32.728 31.700 0.086 0.000 0.906 266 L N 5.106 126.395 121.223 0.111 0.000 2.325 266 L HA 0.272 4.612 4.340 -0.000 0.000 0.284 266 L C -0.951 175.989 176.870 0.118 0.000 1.089 266 L CA -0.089 54.818 54.840 0.112 0.000 0.836 266 L CB 0.003 42.129 42.059 0.112 0.000 1.184 266 L HN 0.029 nan 8.230 nan 0.000 0.444 267 V N 6.194 126.176 119.914 0.113 0.000 2.333 267 V HA 0.297 4.417 4.120 -0.000 0.000 0.274 267 V C 0.181 176.345 176.094 0.116 0.000 1.028 267 V CA -0.453 61.888 62.300 0.068 0.000 0.851 267 V CB 1.131 32.980 31.823 0.043 0.000 1.000 267 V HN 0.884 nan 8.190 nan 0.000 0.456 268 Q N 4.424 124.255 119.800 0.052 0.000 2.314 268 Q HA 0.256 4.596 4.340 -0.000 0.000 0.257 268 Q C -0.945 175.058 176.000 0.006 0.000 0.975 268 Q CA -0.364 55.499 55.803 0.100 0.000 0.933 268 Q CB 0.422 29.240 28.738 0.134 0.000 1.195 268 Q HN 0.787 nan 8.270 nan 0.000 0.426 269 H N 4.420 123.496 119.070 0.009 0.000 2.640 269 H HA 0.292 4.848 4.556 -0.000 0.000 0.297 269 H C -0.588 174.739 175.328 -0.002 0.000 1.073 269 H CA -0.404 55.639 56.048 -0.007 0.000 1.305 269 H CB 0.566 30.325 29.762 -0.005 0.000 1.404 269 H HN 0.583 nan 8.280 nan 0.000 0.459 270 I N 3.675 124.284 120.570 0.065 0.000 2.257 270 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 270 I C 0.502 176.624 176.117 0.009 0.000 1.137 270 I CA -0.005 61.323 61.300 0.048 0.000 1.255 270 I CB 0.094 38.123 38.000 0.050 0.000 1.485 270 I HN 0.501 nan 8.210 nan 0.000 0.534 271 T N 3.153 117.711 114.554 0.008 0.000 2.716 271 T HA 0.421 4.771 4.350 -0.000 0.000 0.286 271 T C 0.239 174.875 174.700 -0.105 0.000 1.052 271 T CA -0.585 61.470 62.100 -0.075 0.000 1.024 271 T CB 1.271 70.109 68.868 -0.049 0.000 1.349 271 T HN 0.541 nan 8.240 nan 0.000 0.525 272 N N 0.208 118.768 118.700 -0.233 0.000 2.271 272 N HA 0.385 5.125 4.740 -0.000 0.000 0.276 272 N C 1.574 177.042 175.510 -0.071 0.000 1.292 272 N CA 0.063 53.013 53.050 -0.168 0.000 0.934 272 N CB 0.021 38.363 38.487 -0.242 0.000 1.037 272 N HN 0.634 nan 8.380 nan 0.000 0.483 273 K N 0.059 120.445 120.400 -0.023 0.000 2.168 273 K HA 0.103 4.423 4.320 -0.000 0.000 0.201 273 K C 2.046 178.698 176.600 0.086 0.000 1.049 273 K CA 1.293 57.596 56.287 0.026 0.000 0.974 273 K CB -1.255 31.259 32.500 0.024 0.000 0.792 273 K HN 0.416 nan 8.250 nan 0.000 0.463 274 V N -0.977 119.031 119.914 0.156 0.000 2.871 274 V HA -0.042 4.078 4.120 -0.000 0.000 0.256 274 V C 1.874 178.185 176.094 0.361 0.000 1.082 274 V CA 1.348 63.791 62.300 0.238 0.000 1.105 274 V CB -1.318 30.644 31.823 0.231 0.000 0.713 274 V HN 0.746 nan 8.190 nan 0.000 0.473 275 H N -0.572 118.553 119.070 0.092 0.000 2.551 275 H HA 0.207 4.763 4.556 -0.000 0.000 0.271 275 H C 2.002 177.372 175.328 0.070 0.000 0.984 275 H CA 0.389 56.508 56.048 0.119 0.000 1.164 275 H CB 0.707 30.512 29.762 0.071 0.000 1.437 275 H HN 0.476 nan 8.280 nan 0.000 0.550 276 Q N 1.709 121.608 119.800 0.164 0.000 1.961 276 Q HA -0.128 4.212 4.340 -0.000 0.000 0.197 276 Q C 2.166 178.179 176.000 0.022 0.000 0.977 276 Q CA 1.403 57.233 55.803 0.045 0.000 0.830 276 Q CB 0.164 28.919 28.738 0.027 0.000 0.896 276 Q HN 0.236 nan 8.270 nan 0.000 0.437 277 N N -0.517 118.224 118.700 0.068 0.000 2.069 277 N HA -0.205 4.535 4.740 -0.000 0.000 0.191 277 N C 1.531 177.125 175.510 0.141 0.000 1.031 277 N CA 1.423 54.514 53.050 0.070 0.000 0.852 277 N CB -0.352 38.175 38.487 0.066 0.000 1.018 277 N HN 0.253 nan 8.380 nan 0.000 0.423 278 F N 1.012 120.962 119.950 0.000 0.000 2.046 278 F HA 0.008 4.535 4.527 -0.000 0.000 0.297 278 F C 2.300 178.102 175.800 0.004 0.000 1.123 278 F CA 1.843 59.849 58.000 0.010 0.000 1.199 278 F CB -1.173 37.839 39.000 0.020 0.000 0.972 278 F HN 0.123 nan 8.300 nan 0.000 0.474 279 G N -0.648 108.122 108.800 -0.050 0.000 2.450 279 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.220 279 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.220 279 G C 1.823 176.583 174.900 -0.233 0.000 1.130 279 G CA 1.044 46.033 45.100 -0.185 0.000 0.760 279 G HN 0.654 nan 8.290 nan 0.000 0.557 280 A N 1.228 123.907 122.820 -0.235 0.000 1.930 280 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 280 A C 2.168 179.704 177.584 -0.081 0.000 1.175 280 A CA 1.746 53.654 52.037 -0.215 0.000 0.627 280 A CB -0.527 18.383 19.000 -0.151 0.000 0.815 280 A HN 0.516 nan 8.150 nan 0.000 0.443 281 N N -0.143 118.539 118.700 -0.029 0.000 2.142 281 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 281 N C 1.534 177.045 175.510 0.002 0.000 1.023 281 N CA 1.292 54.350 53.050 0.014 0.000 0.852 281 N CB -0.252 38.282 38.487 0.078 0.000 0.998 281 N HN 0.253 nan 8.380 nan 0.000 0.424 282 V N 1.292 121.171 119.914 -0.059 0.000 2.287 282 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 282 V C 2.225 178.323 176.094 0.007 0.000 1.053 282 V CA 2.016 64.285 62.300 -0.052 0.000 1.027 282 V CB -1.108 30.624 31.823 -0.151 0.000 0.646 282 V HN 0.431 nan 8.190 nan 0.000 0.447 283 T N 0.543 115.107 114.554 0.017 0.000 2.635 283 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 283 T C 1.920 176.654 174.700 0.057 0.000 1.040 283 T CA 1.505 63.643 62.100 0.064 0.000 1.156 283 T CB -0.404 68.536 68.868 0.119 0.000 0.863 283 T HN 0.132 nan 8.240 nan 0.000 0.430 284 L N 1.384 122.632 121.223 0.043 0.000 2.012 284 L HA -0.005 4.335 4.340 -0.000 0.000 0.210 284 L C 2.956 179.880 176.870 0.089 0.000 1.073 284 L CA 1.881 56.753 54.840 0.054 0.000 0.748 284 L CB -1.763 40.317 42.059 0.035 0.000 0.891 284 L HN 0.325 nan 8.230 nan 0.000 0.431 285 A N -1.057 121.822 122.820 0.098 0.000 1.978 285 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 285 A C 2.128 179.803 177.584 0.152 0.000 1.170 285 A CA 1.210 53.354 52.037 0.178 0.000 0.636 285 A CB -0.622 18.465 19.000 0.146 0.000 0.810 285 A HN 0.429 nan 8.150 nan 0.000 0.448 286 L N -1.062 120.213 121.223 0.088 0.000 2.627 286 L HA 0.130 4.470 4.340 -0.000 0.000 0.233 286 L C 1.617 178.516 176.870 0.047 0.000 1.144 286 L CA 0.559 55.434 54.840 0.058 0.000 0.892 286 L CB -0.597 41.491 42.059 0.048 0.000 1.039 286 L HN 0.622 nan 8.230 nan 0.000 0.442 287 G N -0.152 108.687 108.800 0.064 0.000 2.143 287 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.248 287 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.248 287 G C 0.184 175.109 174.900 0.042 0.000 0.991 287 G CA 0.432 45.562 45.100 0.050 0.000 0.689 287 G HN 0.405 nan 8.290 nan 0.000 0.522 288 S N -0.770 114.961 115.700 0.051 0.000 2.689 288 S HA 0.845 5.315 4.470 -0.000 0.000 0.306 288 S C 0.010 174.649 174.600 0.065 0.000 1.104 288 S CA 0.015 58.248 58.200 0.054 0.000 0.973 288 S CB 2.010 65.245 63.200 0.057 0.000 1.121 288 S HN 1.238 nan 8.310 nan 0.000 0.523 289 S N 0.951 116.695 115.700 0.074 0.000 2.596 289 S HA 0.554 5.024 4.470 -0.000 0.000 0.318 289 S C -3.181 171.477 174.600 0.096 0.000 1.097 289 S CA -1.706 56.538 58.200 0.073 0.000 1.080 289 S CB 0.852 64.089 63.200 0.062 0.000 0.991 289 S HN 0.290 nan 8.310 nan 0.000 0.471 290 P HA 0.260 nan 4.420 nan 0.000 0.268 290 P C -0.847 176.507 177.300 0.089 0.000 1.204 290 P CA -0.187 62.965 63.100 0.086 0.000 0.768 290 P CB 0.315 31.993 31.700 -0.037 0.000 0.842 291 I N 4.507 125.163 120.570 0.144 0.000 2.447 291 I HA 0.198 4.368 4.170 -0.000 0.000 0.287 291 I C 0.430 176.621 176.117 0.123 0.000 1.023 291 I CA -0.742 60.625 61.300 0.113 0.000 1.083 291 I CB 1.987 40.060 38.000 0.120 0.000 1.245 291 I HN 0.276 nan 8.210 nan 0.000 0.434 292 M N 3.746 123.391 119.600 0.074 0.000 2.453 292 M HA 0.119 4.599 4.480 -0.000 0.000 0.239 292 M C 0.974 177.316 176.300 0.069 0.000 1.151 292 M CA -0.029 55.311 55.300 0.067 0.000 0.989 292 M CB -0.923 31.693 32.600 0.027 0.000 1.548 292 M HN 0.544 nan 8.290 nan 0.000 0.479 293 S N 1.991 117.737 115.700 0.076 0.000 2.629 293 S HA -0.044 4.426 4.470 -0.000 0.000 0.302 293 S C 0.643 175.286 174.600 0.072 0.000 1.244 293 S CA 0.426 58.667 58.200 0.069 0.000 1.098 293 S CB 0.099 63.345 63.200 0.076 0.000 0.858 293 S HN 0.539 nan 8.310 nan 0.000 0.502 294 E N 3.973 124.207 120.200 0.056 0.000 2.609 294 E HA 0.232 4.582 4.350 -0.000 0.000 0.208 294 E C -0.803 175.826 176.600 0.047 0.000 1.013 294 E CA -0.275 56.158 56.400 0.055 0.000 1.093 294 E CB 0.221 29.948 29.700 0.044 0.000 1.129 294 E HN 0.559 nan 8.360 nan 0.000 0.450 295 I N 1.890 122.488 120.570 0.046 0.000 2.325 295 I HA -0.024 4.146 4.170 -0.000 0.000 0.291 295 I C 1.543 177.681 176.117 0.034 0.000 1.019 295 I CA 0.083 61.404 61.300 0.035 0.000 1.302 295 I CB 1.353 39.371 38.000 0.030 0.000 1.401 295 I HN 0.038 nan 8.210 nan 0.000 0.485 296 Q N 2.721 122.536 119.800 0.026 0.000 2.224 296 Q HA -0.143 4.197 4.340 -0.000 0.000 0.203 296 Q C 1.660 177.667 176.000 0.011 0.000 0.970 296 Q CA 1.783 57.598 55.803 0.021 0.000 0.865 296 Q CB 0.317 29.061 28.738 0.012 0.000 0.922 296 Q HN 0.900 nan 8.270 nan 0.000 0.445 297 S N -0.310 115.395 115.700 0.008 0.000 2.421 297 S HA 0.005 4.475 4.470 -0.000 0.000 0.224 297 S C 1.498 176.098 174.600 -0.001 0.000 1.035 297 S CA 0.096 58.295 58.200 -0.001 0.000 0.953 297 S CB -0.101 63.098 63.200 -0.002 0.000 0.810 297 S HN 0.300 nan 8.310 nan 0.000 0.497 298 E N 1.033 121.238 120.200 0.009 0.000 2.209 298 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 298 E C 1.859 178.462 176.600 0.004 0.000 0.993 298 E CA 0.824 57.230 56.400 0.010 0.000 0.819 298 E CB -0.289 29.426 29.700 0.025 0.000 0.745 298 E HN 0.323 nan 8.360 nan 0.000 0.477 299 V N 1.748 121.669 119.914 0.012 0.000 2.688 299 V HA -0.225 3.895 4.120 -0.000 0.000 0.256 299 V C 1.694 177.746 176.094 -0.070 0.000 1.084 299 V CA 1.504 63.813 62.300 0.015 0.000 1.103 299 V CB -0.309 31.547 31.823 0.054 0.000 0.688 299 V HN 0.283 nan 8.190 nan 0.000 0.480 300 N N 0.077 118.735 118.700 -0.070 0.000 2.290 300 N HA -0.082 4.658 4.740 -0.000 0.000 0.179 300 N C 1.402 176.846 175.510 -0.110 0.000 1.016 300 N CA 1.457 54.444 53.050 -0.105 0.000 0.871 300 N CB -0.114 38.330 38.487 -0.071 0.000 0.987 300 N HN 0.538 nan 8.380 nan 0.000 0.431 301 D N 0.624 120.982 120.400 -0.069 0.000 2.103 301 D HA -0.063 4.577 4.640 -0.000 0.000 0.199 301 D C 1.987 178.252 176.300 -0.057 0.000 0.978 301 D CA 0.371 54.340 54.000 -0.052 0.000 0.829 301 D CB -0.349 40.437 40.800 -0.024 0.000 0.981 301 D HN 0.042 nan 8.370 nan 0.000 0.464 302 L N 1.018 122.214 121.223 -0.045 0.000 2.043 302 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 302 L C 2.263 179.082 176.870 -0.085 0.000 1.075 302 L CA 1.446 56.278 54.840 -0.012 0.000 0.752 302 L CB -1.131 40.968 42.059 0.067 0.000 0.891 302 L HN 0.006 nan 8.230 nan 0.000 0.432 303 A N -1.565 121.073 122.820 -0.304 0.000 2.169 303 A HA 0.196 4.516 4.320 -0.000 0.000 0.212 303 A C 2.317 179.770 177.584 -0.219 0.000 1.153 303 A CA 0.974 52.722 52.037 -0.481 0.000 0.756 303 A CB -0.531 17.848 19.000 -1.035 0.000 0.813 303 A HN 0.334 nan 8.150 nan 0.000 0.471 304 A N -0.426 122.308 122.820 -0.144 0.000 2.119 304 A HA 0.287 4.607 4.320 -0.000 0.000 0.216 304 A C 0.948 178.502 177.584 -0.051 0.000 1.152 304 A CA 0.017 52.001 52.037 -0.087 0.000 0.708 304 A CB -0.283 18.676 19.000 -0.070 0.000 0.805 304 A HN 0.441 nan 8.150 nan 0.000 0.460 305 I N 1.388 121.939 120.570 -0.032 0.000 2.588 305 I HA 0.093 4.263 4.170 -0.000 0.000 0.283 305 I C -2.125 174.000 176.117 0.014 0.000 1.119 305 I CA -1.840 59.463 61.300 0.005 0.000 1.419 305 I CB 1.028 39.047 38.000 0.032 0.000 1.394 305 I HN 0.067 nan 8.210 nan 0.000 0.562 306 P HA -0.031 nan 4.420 nan 0.000 0.266 306 P C -0.474 176.872 177.300 0.077 0.000 1.193 306 P CA 0.300 63.393 63.100 -0.011 0.000 0.770 306 P CB 0.123 31.845 31.700 0.036 0.000 0.836 307 H N -1.245 117.848 119.070 0.038 0.000 2.529 307 H HA -0.154 4.402 4.556 -0.000 0.000 0.319 307 H C 0.370 175.740 175.328 0.070 0.000 1.072 307 H CA 0.495 56.571 56.048 0.047 0.000 1.126 307 H CB -1.811 27.973 29.762 0.037 0.000 1.474 307 H HN 0.450 nan 8.280 nan 0.000 0.406 308 A N 0.600 123.513 122.820 0.155 0.000 2.340 308 A HA 0.650 4.970 4.320 -0.000 0.000 0.268 308 A C 0.569 178.303 177.584 0.249 0.000 1.100 308 A CA 0.206 52.365 52.037 0.203 0.000 0.803 308 A CB 0.934 20.059 19.000 0.208 0.000 1.043 308 A HN 0.308 nan 8.150 nan 0.000 0.488 309 T N 1.501 116.170 114.554 0.191 0.000 2.956 309 T HA 0.487 4.837 4.350 -0.000 0.000 0.312 309 T C -1.252 173.314 174.700 -0.223 0.000 1.151 309 T CA -0.318 61.791 62.100 0.014 0.000 1.024 309 T CB 1.273 70.147 68.868 0.010 0.000 1.140 309 T HN 0.700 nan 8.240 nan 0.000 0.473 310 L N 3.173 124.099 121.223 -0.494 0.000 2.322 310 L HA 0.753 5.093 4.340 -0.000 0.000 0.281 310 L C -1.431 175.265 176.870 -0.290 0.000 1.014 310 L CA -0.723 53.768 54.840 -0.582 0.000 0.815 310 L CB 1.222 42.584 42.059 -1.161 0.000 1.247 310 L HN 0.669 nan 8.230 nan 0.000 0.421 311 L N 5.720 126.788 121.223 -0.258 0.000 2.319 311 L HA 0.475 4.815 4.340 -0.000 0.000 0.281 311 L C -1.218 175.575 176.870 -0.128 0.000 1.005 311 L CA -0.563 54.152 54.840 -0.209 0.000 0.828 311 L CB 1.295 43.145 42.059 -0.349 0.000 1.227 311 L HN 0.567 nan 8.230 nan 0.000 0.415 312 L N 4.059 125.238 121.223 -0.074 0.000 2.325 312 L HA 0.357 4.696 4.340 -0.000 0.000 0.279 312 L C -0.498 176.249 176.870 -0.204 0.000 1.054 312 L CA -0.288 54.523 54.840 -0.049 0.000 0.804 312 L CB 1.670 43.815 42.059 0.143 0.000 1.200 312 L HN 0.662 nan 8.230 nan 0.000 0.436 313 N N 0.820 119.417 118.700 -0.171 0.000 2.690 313 N HA 0.155 4.895 4.740 -0.000 0.000 0.255 313 N C -0.594 174.797 175.510 -0.198 0.000 1.195 313 N CA -0.235 52.678 53.050 -0.228 0.000 0.790 313 N CB 0.917 39.298 38.487 -0.176 0.000 1.216 313 N HN 0.511 nan 8.380 nan 0.000 0.528 314 T N 1.607 116.008 114.554 -0.255 0.000 2.897 314 T HA 0.120 4.470 4.350 -0.000 0.000 0.304 314 T C 0.823 175.468 174.700 -0.092 0.000 1.051 314 T CA 1.578 63.599 62.100 -0.132 0.000 1.132 314 T CB -0.013 68.777 68.868 -0.129 0.000 1.066 314 T HN 0.799 nan 8.240 nan 0.000 0.518 315 G N 2.281 111.054 108.800 -0.044 0.000 2.402 315 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.241 315 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.241 315 G C 0.407 175.269 174.900 -0.063 0.000 0.871 315 G CA 0.187 45.262 45.100 -0.041 0.000 1.232 315 G HN 1.379 nan 8.290 nan 0.000 0.369 316 S N -0.284 115.393 115.700 -0.038 0.000 2.960 316 S HA 0.383 4.853 4.470 -0.000 0.000 0.256 316 S C 1.460 176.049 174.600 -0.017 0.000 1.017 316 S CA 0.933 59.106 58.200 -0.045 0.000 1.144 316 S CB 0.679 63.855 63.200 -0.041 0.000 1.109 316 S HN 1.988 nan 8.310 nan 0.000 0.638 317 V N -0.673 119.237 119.914 -0.007 0.000 0.742 317 V HA -0.291 3.829 4.120 -0.000 0.000 0.052 317 V C 1.252 177.355 176.094 0.016 0.000 2.606 317 V CA 1.252 63.554 62.300 0.004 0.000 3.582 317 V CB -2.585 29.238 31.823 0.001 0.000 1.239 317 V HN 1.187 nan 8.190 nan 0.000 1.110 318 A N 1.839 124.673 122.820 0.023 0.000 2.524 318 A HA 0.519 4.839 4.320 -0.000 0.000 0.250 318 A C -1.462 176.152 177.584 0.049 0.000 1.078 318 A CA -0.453 51.606 52.037 0.038 0.000 0.761 318 A CB -0.288 18.740 19.000 0.048 0.000 1.012 318 A HN 0.454 nan 8.150 nan 0.000 0.500 319 P HA 0.076 nan 4.420 nan 0.000 0.264 319 P C -1.941 175.407 177.300 0.080 0.000 1.183 319 P CA -0.858 62.274 63.100 0.052 0.000 0.763 319 P CB 0.108 31.832 31.700 0.039 0.000 0.807 320 P HA -0.210 nan 4.420 nan 0.000 0.217 320 P C 1.095 178.499 177.300 0.175 0.000 1.148 320 P CA 1.542 64.746 63.100 0.174 0.000 0.834 320 P CB -0.060 31.739 31.700 0.165 0.000 0.783 321 E N -1.068 119.182 120.200 0.084 0.000 2.106 321 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 321 E C 1.943 178.546 176.600 0.005 0.000 0.984 321 E CA 1.255 57.664 56.400 0.015 0.000 0.806 321 E CB -0.564 29.137 29.700 0.001 0.000 0.750 321 E HN 0.306 nan 8.360 nan 0.000 0.458 322 M N 0.627 120.253 119.600 0.043 0.000 2.099 322 M HA -0.110 4.370 4.480 -0.000 0.000 0.262 322 M C 1.922 178.272 176.300 0.083 0.000 1.067 322 M CA 1.625 56.955 55.300 0.049 0.000 1.124 322 M CB -0.257 32.376 32.600 0.055 0.000 1.353 322 M HN -0.002 nan 8.290 nan 0.000 0.410 323 L N 0.245 121.553 121.223 0.141 0.000 2.043 323 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 323 L C 2.768 179.781 176.870 0.238 0.000 1.075 323 L CA 2.054 57.028 54.840 0.223 0.000 0.752 323 L CB -1.146 41.089 42.059 0.293 0.000 0.891 323 L HN 0.513 nan 8.230 nan 0.000 0.432 324 K N 0.401 120.852 120.400 0.086 0.000 1.991 324 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 324 K C 2.214 178.704 176.600 -0.184 0.000 1.049 324 K CA 1.539 57.590 56.287 -0.393 0.000 0.932 324 K CB -0.189 31.776 32.500 -0.891 0.000 0.717 324 K HN 0.234 nan 8.250 nan 0.000 0.441 325 A N 1.139 123.889 122.820 -0.115 0.000 1.884 325 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 325 A C 2.378 179.968 177.584 0.011 0.000 1.197 325 A CA 2.599 54.600 52.037 -0.060 0.000 0.637 325 A CB -1.215 17.766 19.000 -0.032 0.000 0.827 325 A HN 0.578 nan 8.150 nan 0.000 0.450 326 A N -0.256 122.611 122.820 0.079 0.000 1.845 326 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 326 A C 2.167 179.898 177.584 0.244 0.000 1.195 326 A CA 1.574 53.718 52.037 0.178 0.000 0.616 326 A CB -0.742 18.376 19.000 0.197 0.000 0.832 326 A HN 0.516 nan 8.150 nan 0.000 0.443 327 I N -1.047 119.643 120.570 0.201 0.000 2.113 327 I HA -0.344 3.826 4.170 -0.000 0.000 0.242 327 I C 2.771 178.951 176.117 0.105 0.000 1.064 327 I CA 2.135 63.544 61.300 0.181 0.000 1.320 327 I CB -0.424 37.688 38.000 0.186 0.000 1.028 327 I HN 0.386 nan 8.210 nan 0.000 0.406 328 R N 0.997 121.507 120.500 0.018 0.000 2.094 328 R HA -0.235 4.105 4.340 -0.000 0.000 0.239 328 R C 2.427 178.735 176.300 0.014 0.000 1.137 328 R CA 2.016 58.099 56.100 -0.029 0.000 0.943 328 R CB -0.512 29.729 30.300 -0.098 0.000 0.850 328 R HN 0.406 nan 8.270 nan 0.000 0.433 329 A N -0.225 122.607 122.820 0.020 0.000 1.929 329 A HA -0.265 4.055 4.320 -0.000 0.000 0.221 329 A C 2.091 179.621 177.584 -0.091 0.000 1.211 329 A CA 2.011 54.017 52.037 -0.050 0.000 0.657 329 A CB -1.107 17.844 19.000 -0.081 0.000 0.827 329 A HN 0.590 nan 8.150 nan 0.000 0.462 330 Y N -0.536 119.773 120.300 0.015 0.000 2.395 330 Y HA -0.045 4.505 4.550 -0.000 0.000 0.293 330 Y C 2.296 178.212 175.900 0.027 0.000 1.123 330 Y CA 1.355 59.471 58.100 0.027 0.000 1.227 330 Y CB -0.348 38.143 38.460 0.051 0.000 1.012 330 Y HN 0.444 nan 8.280 nan 0.000 0.552 331 N N -0.352 118.437 118.700 0.149 0.000 2.409 331 N HA -0.132 4.608 4.740 -0.000 0.000 0.179 331 N C 0.709 176.264 175.510 0.074 0.000 1.032 331 N CA 0.711 53.829 53.050 0.114 0.000 0.898 331 N CB 0.048 38.588 38.487 0.088 0.000 0.971 331 N HN 0.241 nan 8.380 nan 0.000 0.441 332 D N -0.048 120.370 120.400 0.032 0.000 2.347 332 D HA -0.026 4.614 4.640 -0.000 0.000 0.215 332 D C 1.268 177.565 176.300 -0.005 0.000 0.976 332 D CA 0.689 54.694 54.000 0.008 0.000 0.884 332 D CB 0.417 41.204 40.800 -0.022 0.000 0.915 332 D HN 0.162 nan 8.370 nan 0.000 0.526 333 V N -1.206 118.701 119.914 -0.010 0.000 3.477 333 V HA 0.181 4.301 4.120 -0.000 0.000 0.297 333 V C 0.685 176.776 176.094 -0.004 0.000 1.433 333 V CA -0.454 61.830 62.300 -0.026 0.000 1.052 333 V CB 0.041 31.820 31.823 -0.072 0.000 0.895 333 V HN -0.040 nan 8.190 nan 0.000 0.438 334 K N -0.031 120.384 120.400 0.025 0.000 3.339 334 K HA -0.154 4.166 4.320 -0.000 0.000 0.299 334 K C 0.060 176.671 176.600 0.018 0.000 1.270 334 K CA 0.566 56.857 56.287 0.006 0.000 0.875 334 K CB -1.086 31.391 32.500 -0.038 0.000 1.298 334 K HN 0.515 nan 8.250 nan 0.000 0.485 335 R N 0.744 121.302 120.500 0.096 0.000 2.404 335 R HA 0.318 4.658 4.340 -0.000 0.000 0.291 335 R C -2.392 174.016 176.300 0.180 0.000 1.025 335 R CA -1.985 54.203 56.100 0.147 0.000 0.991 335 R CB 0.664 31.110 30.300 0.244 0.000 1.053 335 R HN -0.119 nan 8.270 nan 0.000 0.479 336 P HA 0.172 nan 4.420 nan 0.000 0.271 336 P C -0.399 176.949 177.300 0.080 0.000 1.216 336 P CA 0.098 63.263 63.100 0.108 0.000 0.776 336 P CB 0.484 32.230 31.700 0.076 0.000 0.881 337 I N 1.686 122.346 120.570 0.151 0.000 2.433 337 I HA 0.390 4.560 4.170 -0.000 0.000 0.292 337 I C -0.339 175.899 176.117 0.202 0.000 1.001 337 I CA -1.254 60.137 61.300 0.152 0.000 1.119 337 I CB 2.081 40.270 38.000 0.314 0.000 1.289 337 I HN -0.048 nan 8.210 nan 0.000 0.438 338 V N 6.281 126.242 119.914 0.079 0.000 2.347 338 V HA 0.313 4.433 4.120 -0.000 0.000 0.280 338 V C -0.704 175.385 176.094 -0.008 0.000 1.021 338 V CA -0.454 61.868 62.300 0.038 0.000 0.847 338 V CB 1.555 33.358 31.823 -0.035 0.000 0.990 338 V HN 0.452 nan 8.190 nan 0.000 0.444 339 F N 4.740 124.530 119.950 -0.266 0.000 2.427 339 F HA 0.591 5.118 4.527 -0.000 0.000 0.346 339 F C -0.124 175.492 175.800 -0.307 0.000 1.120 339 F CA -0.788 56.937 58.000 -0.460 0.000 1.033 339 F CB 1.391 39.787 39.000 -1.006 0.000 1.126 339 F HN 0.479 nan 8.300 nan 0.000 0.462 340 D N 8.274 128.185 120.400 -0.816 0.000 2.408 340 D HA 0.343 4.983 4.640 -0.000 0.000 0.261 340 D C -2.767 173.072 176.300 -0.768 0.000 1.190 340 D CA -2.467 51.169 54.000 -0.607 0.000 0.910 340 D CB 1.450 42.062 40.800 -0.312 0.000 1.097 340 D HN 0.138 nan 8.370 nan 0.000 0.522 341 P HA 0.019 nan 4.420 nan 0.000 0.241 341 P C 1.499 178.688 177.300 -0.185 0.000 1.760 341 P CA -0.271 62.534 63.100 -0.491 0.000 1.081 341 P CB 0.356 31.882 31.700 -0.291 0.000 1.975 342 V N 1.239 121.056 119.914 -0.161 0.000 2.215 342 V HA -0.232 3.887 4.120 -0.000 0.000 0.246 342 V C 2.298 178.400 176.094 0.013 0.000 1.047 342 V CA 2.286 64.561 62.300 -0.042 0.000 0.999 342 V CB -2.252 29.577 31.823 0.011 0.000 0.635 342 V HN 0.373 nan 8.190 nan 0.000 0.450 343 G N -1.369 107.438 108.800 0.012 0.000 2.838 343 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.215 343 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.215 343 G C 0.727 175.676 174.900 0.083 0.000 1.327 343 G CA 2.471 47.588 45.100 0.029 0.000 0.802 343 G HN 0.965 nan 8.290 nan 0.000 0.658 344 Y N -0.968 119.309 120.300 -0.038 0.000 2.921 344 Y HA -0.368 4.182 4.550 -0.000 0.000 0.465 344 Y C 2.352 178.247 175.900 -0.009 0.000 1.213 344 Y CA 2.068 60.155 58.100 -0.022 0.000 2.444 344 Y CB -1.313 37.131 38.460 -0.026 0.000 1.250 344 Y HN 0.636 nan 8.280 nan 0.000 0.635 345 S N 0.996 116.563 115.700 -0.221 0.000 2.584 345 S HA 0.009 4.479 4.470 -0.000 0.000 0.240 345 S C 1.756 176.305 174.600 -0.085 0.000 0.975 345 S CA 1.319 59.404 58.200 -0.191 0.000 0.949 345 S CB -0.743 62.469 63.200 0.019 0.000 0.761 345 S HN 1.118 nan 8.310 nan 0.000 0.536 346 A N 2.163 124.956 122.820 -0.044 0.000 1.869 346 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 346 A C 1.827 179.390 177.584 -0.036 0.000 1.203 346 A CA 1.892 53.917 52.037 -0.021 0.000 0.638 346 A CB -1.427 17.570 19.000 -0.004 0.000 0.831 346 A HN 0.784 nan 8.150 nan 0.000 0.450 347 T N -5.591 108.931 114.554 -0.054 0.000 2.768 347 T HA 0.537 4.886 4.350 -0.000 0.000 0.268 347 T C 0.714 175.370 174.700 -0.073 0.000 0.969 347 T CA -0.158 61.911 62.100 -0.051 0.000 1.008 347 T CB 1.216 70.060 68.868 -0.039 0.000 1.371 347 T HN 0.127 nan 8.240 nan 0.000 0.587 348 E N 0.335 120.500 120.200 -0.058 0.000 2.045 348 E HA 0.021 4.370 4.350 -0.000 0.000 0.190 348 E C 2.371 178.930 176.600 -0.068 0.000 0.968 348 E CA 1.205 57.568 56.400 -0.062 0.000 0.813 348 E CB -0.772 28.904 29.700 -0.040 0.000 0.780 348 E HN 0.769 nan 8.360 nan 0.000 0.455 349 T N 1.415 115.940 114.554 -0.049 0.000 2.778 349 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 349 T C 1.980 176.649 174.700 -0.052 0.000 1.050 349 T CA 1.396 63.472 62.100 -0.040 0.000 1.137 349 T CB -0.048 68.805 68.868 -0.026 0.000 0.860 349 T HN 0.054 nan 8.240 nan 0.000 0.468 350 R N 0.005 120.462 120.500 -0.070 0.000 2.055 350 R HA 0.065 4.405 4.340 -0.000 0.000 0.226 350 R C 2.373 178.588 176.300 -0.141 0.000 1.135 350 R CA 0.728 56.781 56.100 -0.078 0.000 0.959 350 R CB -0.550 29.708 30.300 -0.070 0.000 0.854 350 R HN 0.231 nan 8.270 nan 0.000 0.431 351 L N 1.170 122.240 121.223 -0.254 0.000 2.034 351 L HA -0.249 4.091 4.340 -0.000 0.000 0.217 351 L C 1.885 178.626 176.870 -0.214 0.000 1.077 351 L CA 1.839 56.425 54.840 -0.423 0.000 0.769 351 L CB -0.864 40.977 42.059 -0.364 0.000 0.890 351 L HN 0.261 nan 8.230 nan 0.000 0.435 352 L N -1.032 120.118 121.223 -0.122 0.000 1.970 352 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 352 L C 2.608 179.452 176.870 -0.043 0.000 1.071 352 L CA 2.258 57.060 54.840 -0.064 0.000 0.751 352 L CB -0.949 41.084 42.059 -0.043 0.000 0.889 352 L HN 0.494 nan 8.230 nan 0.000 0.432 353 L N 0.385 121.587 121.223 -0.036 0.000 2.083 353 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 353 L C 2.230 179.097 176.870 -0.005 0.000 1.083 353 L CA 1.724 56.553 54.840 -0.019 0.000 0.752 353 L CB -0.865 41.192 42.059 -0.003 0.000 0.899 353 L HN 0.306 nan 8.230 nan 0.000 0.433 354 N N -0.010 118.719 118.700 0.048 0.000 2.188 354 N HA -0.179 4.561 4.740 -0.000 0.000 0.184 354 N C 1.524 177.098 175.510 0.108 0.000 1.018 354 N CA 1.769 54.928 53.050 0.183 0.000 0.858 354 N CB -0.316 38.410 38.487 0.400 0.000 0.989 354 N HN 0.579 nan 8.380 nan 0.000 0.426 355 N N 0.724 119.467 118.700 0.072 0.000 2.188 355 N HA -0.078 4.662 4.740 -0.000 0.000 0.184 355 N C 1.722 177.180 175.510 -0.086 0.000 1.018 355 N CA 0.299 53.367 53.050 0.030 0.000 0.858 355 N CB -0.039 38.483 38.487 0.059 0.000 0.989 355 N HN 0.036 nan 8.380 nan 0.000 0.426 356 L N 0.521 121.658 121.223 -0.143 0.000 2.046 356 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 356 L C 1.706 178.101 176.870 -0.792 0.000 1.077 356 L CA 1.344 56.004 54.840 -0.299 0.000 0.747 356 L CB -0.450 41.493 42.059 -0.194 0.000 0.896 356 L HN 0.162 nan 8.230 nan 0.000 0.432 357 L N -1.267 119.576 121.223 -0.633 0.000 2.083 357 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 357 L C 2.293 178.908 176.870 -0.426 0.000 1.083 357 L CA 1.527 55.952 54.840 -0.692 0.000 0.752 357 L CB -0.577 41.391 42.059 -0.151 0.000 0.899 357 L HN 0.209 nan 8.230 nan 0.000 0.433 358 L N -1.045 119.989 121.223 -0.315 0.000 2.275 358 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 358 L C 1.842 178.694 176.870 -0.031 0.000 1.119 358 L CA 1.442 56.174 54.840 -0.179 0.000 0.790 358 L CB -0.612 41.279 42.059 -0.280 0.000 0.919 358 L HN 0.452 nan 8.230 nan 0.000 0.443 359 T N -4.652 109.878 114.554 -0.039 0.000 3.206 359 T HA 0.099 4.449 4.350 -0.000 0.000 0.253 359 T C 1.236 176.089 174.700 0.256 0.000 1.042 359 T CA -0.144 62.051 62.100 0.159 0.000 0.931 359 T CB -0.346 68.673 68.868 0.252 0.000 1.029 359 T HN 0.196 nan 8.240 nan 0.000 0.564 360 F N 1.068 120.976 119.950 -0.071 0.000 2.374 360 F HA 0.431 4.958 4.527 -0.000 0.000 0.291 360 F C 1.784 177.438 175.800 -0.243 0.000 1.084 360 F CA -0.120 57.794 58.000 -0.145 0.000 1.413 360 F CB 0.499 39.459 39.000 -0.066 0.000 1.099 360 F HN 0.511 nan 8.300 nan 0.000 0.534 361 G N -0.902 107.799 108.800 -0.166 0.000 2.731 361 G HA2 0.289 4.249 3.960 -0.000 0.000 0.309 361 G HA3 0.289 4.249 3.960 -0.000 0.000 0.309 361 G C -1.783 172.803 174.900 -0.524 0.000 1.273 361 G CA -0.378 44.538 45.100 -0.306 0.000 0.798 361 G HN -0.252 nan 8.290 nan 0.000 0.509 362 Q N 0.351 119.876 119.800 -0.460 0.000 2.368 362 Q HA 0.501 4.841 4.340 -0.000 0.000 0.263 362 Q C -1.282 174.442 176.000 -0.460 0.000 1.009 362 Q CA -0.388 55.139 55.803 -0.461 0.000 0.818 362 Q CB 1.286 29.846 28.738 -0.297 0.000 1.239 362 Q HN 0.353 nan 8.270 nan 0.000 0.464 363 F N -0.029 119.866 119.950 -0.091 0.000 2.377 363 F HA 0.226 4.753 4.527 -0.000 0.000 0.328 363 F C 1.604 177.479 175.800 0.125 0.000 1.094 363 F CA -0.281 57.726 58.000 0.013 0.000 1.093 363 F CB 1.228 40.197 39.000 -0.051 0.000 1.214 363 F HN 0.412 nan 8.300 nan 0.000 0.518 364 S N -0.366 115.585 115.700 0.419 0.000 2.483 364 S HA 0.075 4.545 4.470 -0.000 0.000 0.221 364 S C -0.140 174.622 174.600 0.271 0.000 1.030 364 S CA -0.096 58.340 58.200 0.393 0.000 0.925 364 S CB 0.371 63.756 63.200 0.310 0.000 0.795 364 S HN 0.651 nan 8.310 nan 0.000 0.511 365 C N 1.371 120.806 119.300 0.225 0.000 2.880 365 C HA 0.694 5.154 4.460 -0.000 0.000 0.320 365 C C -1.798 173.255 174.990 0.105 0.000 1.176 365 C CA -1.072 58.039 59.018 0.154 0.000 1.390 365 C CB 0.292 28.104 27.740 0.121 0.000 1.846 365 C HN 0.433 nan 8.230 nan 0.000 0.478 366 I N 5.835 126.451 120.570 0.076 0.000 2.411 366 I HA 0.394 4.564 4.170 -0.000 0.000 0.284 366 I C -0.088 176.030 176.117 0.001 0.000 1.012 366 I CA -0.212 61.103 61.300 0.026 0.000 1.119 366 I CB 1.195 39.204 38.000 0.015 0.000 1.261 366 I HN 0.654 nan 8.210 nan 0.000 0.448 367 K N 5.726 126.096 120.400 -0.049 0.000 2.095 367 K HA 0.912 5.232 4.320 -0.000 0.000 0.252 367 K C -0.371 176.180 176.600 -0.081 0.000 0.977 367 K CA -0.359 55.898 56.287 -0.049 0.000 0.900 367 K CB 2.106 34.562 32.500 -0.073 0.000 1.060 367 K HN 0.759 nan 8.250 nan 0.000 0.449 368 G N 1.231 110.004 108.800 -0.046 0.000 2.338 368 G HA2 0.146 4.106 3.960 -0.000 0.000 0.295 368 G HA3 0.146 4.106 3.960 -0.000 0.000 0.295 368 G C -1.952 172.949 174.900 0.002 0.000 1.461 368 G CA -0.937 44.134 45.100 -0.048 0.000 0.817 368 G HN 0.853 nan 8.290 nan 0.000 0.556 369 N N -1.444 117.262 118.700 0.010 0.000 2.483 369 N HA 0.525 5.265 4.740 -0.000 0.000 0.285 369 N C 1.663 177.206 175.510 0.054 0.000 1.210 369 N CA 0.362 53.438 53.050 0.043 0.000 0.931 369 N CB 1.376 39.886 38.487 0.039 0.000 1.220 369 N HN 0.991 nan 8.380 nan 0.000 0.542 370 S N 0.374 116.120 115.700 0.076 0.000 2.502 370 S HA -0.368 4.102 4.470 -0.000 0.000 0.288 370 S C 1.556 176.189 174.600 0.054 0.000 1.186 370 S CA 2.347 60.590 58.200 0.071 0.000 1.182 370 S CB -1.677 61.567 63.200 0.074 0.000 1.135 370 S HN 0.695 nan 8.310 nan 0.000 0.442 371 S N 2.416 118.147 115.700 0.052 0.000 2.336 371 S HA -0.094 4.376 4.470 -0.000 0.000 0.214 371 S C 1.828 176.469 174.600 0.069 0.000 1.032 371 S CA 1.179 59.415 58.200 0.059 0.000 1.001 371 S CB -0.813 62.422 63.200 0.058 0.000 0.953 371 S HN 0.657 nan 8.310 nan 0.000 0.430 372 E N 1.030 121.262 120.200 0.053 0.000 2.068 372 E HA -0.164 4.186 4.350 -0.000 0.000 0.207 372 E C 2.001 178.570 176.600 -0.051 0.000 1.032 372 E CA 1.596 57.999 56.400 0.005 0.000 0.839 372 E CB -0.344 29.332 29.700 -0.039 0.000 0.758 372 E HN 0.322 nan 8.360 nan 0.000 0.457 373 I N 0.338 120.898 120.570 -0.017 0.000 2.546 373 I HA -0.165 4.005 4.170 -0.000 0.000 0.255 373 I C 2.235 178.358 176.117 0.009 0.000 1.163 373 I CA 1.024 62.317 61.300 -0.011 0.000 1.457 373 I CB -0.768 37.249 38.000 0.029 0.000 1.092 373 I HN 0.195 nan 8.210 nan 0.000 0.434 374 L N 0.332 121.573 121.223 0.029 0.000 2.072 374 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 374 L C 2.559 179.467 176.870 0.063 0.000 1.079 374 L CA 1.330 56.194 54.840 0.039 0.000 0.752 374 L CB -0.720 41.364 42.059 0.041 0.000 0.906 374 L HN 0.252 nan 8.230 nan 0.000 0.436 375 G N 0.115 108.972 108.800 0.094 0.000 2.511 375 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 375 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 375 G C 1.519 176.516 174.900 0.161 0.000 1.218 375 G CA 0.780 45.996 45.100 0.194 0.000 0.788 375 G HN 0.271 nan 8.290 nan 0.000 0.560 376 L N 0.863 122.053 121.223 -0.055 0.000 2.137 376 L HA -0.165 4.175 4.340 -0.000 0.000 0.213 376 L C 3.260 180.188 176.870 0.097 0.000 1.085 376 L CA 1.100 55.892 54.840 -0.080 0.000 0.760 376 L CB -0.338 41.592 42.059 -0.216 0.000 0.893 376 L HN 0.335 nan 8.230 nan 0.000 0.434 377 A N -0.953 121.908 122.820 0.068 0.000 2.167 377 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 377 A C 1.066 178.684 177.584 0.057 0.000 1.151 377 A CA 0.614 52.689 52.037 0.062 0.000 0.735 377 A CB -0.184 18.842 19.000 0.042 0.000 0.802 377 A HN 0.525 nan 8.150 nan 0.000 0.467 378 E N -3.734 116.514 120.200 0.080 0.000 2.553 378 E HA -0.199 4.151 4.350 -0.000 0.000 0.264 378 E C -0.032 176.597 176.600 0.048 0.000 1.068 378 E CA 0.412 56.855 56.400 0.071 0.000 0.774 378 E CB -2.690 27.043 29.700 0.055 0.000 1.349 378 E HN 0.863 nan 8.360 nan 0.000 0.404 395 N N -1.322 117.341 118.700 -0.061 0.000 2.228 395 N HA 0.184 4.924 4.740 -0.000 0.000 0.299 395 N C 1.259 176.652 175.510 -0.194 0.000 0.829 395 N CA 1.094 54.078 53.050 -0.110 0.000 0.772 395 N CB -0.259 38.164 38.487 -0.106 0.000 2.041 395 N HN 0.505 nan 8.380 nan 0.000 1.019 396 E N 0.750 120.867 120.200 -0.139 0.000 2.333 396 E HA -0.032 4.318 4.350 -0.000 0.000 0.198 396 E C 1.647 178.159 176.600 -0.147 0.000 1.007 396 E CA 1.289 57.606 56.400 -0.137 0.000 0.845 396 E CB -0.505 29.146 29.700 -0.081 0.000 0.766 396 E HN 0.322 nan 8.360 nan 0.000 0.507 397 L N -0.341 120.804 121.223 -0.131 0.000 2.084 397 L HA 0.158 4.498 4.340 -0.000 0.000 0.202 397 L C 2.479 179.263 176.870 -0.143 0.000 1.074 397 L CA 1.356 56.133 54.840 -0.105 0.000 0.757 397 L CB -0.376 41.646 42.059 -0.062 0.000 0.918 397 L HN 0.354 nan 8.230 nan 0.000 0.444 398 L N -0.500 120.612 121.223 -0.184 0.000 2.081 398 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 398 L C 2.543 179.195 176.870 -0.363 0.000 1.080 398 L CA 1.388 56.097 54.840 -0.218 0.000 0.754 398 L CB -0.687 41.260 42.059 -0.188 0.000 0.893 398 L HN 0.311 nan 8.230 nan 0.000 0.433 399 I N -0.608 119.626 120.570 -0.560 0.000 2.163 399 I HA -0.332 3.837 4.170 -0.000 0.000 0.243 399 I C 2.666 178.668 176.117 -0.192 0.000 1.085 399 I CA 1.590 62.611 61.300 -0.464 0.000 1.347 399 I CB -0.695 37.059 38.000 -0.410 0.000 1.044 399 I HN 0.478 nan 8.210 nan 0.000 0.408 400 Q N 0.980 120.692 119.800 -0.146 0.000 2.096 400 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 400 Q C 2.325 178.298 176.000 -0.044 0.000 0.982 400 Q CA 2.222 57.981 55.803 -0.074 0.000 0.850 400 Q CB 0.005 28.707 28.738 -0.060 0.000 0.901 400 Q HN 0.548 nan 8.270 nan 0.000 0.422 401 A N -0.195 122.594 122.820 -0.052 0.000 1.873 401 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 401 A C 2.236 179.824 177.584 0.006 0.000 1.186 401 A CA 1.785 53.813 52.037 -0.015 0.000 0.616 401 A CB -0.936 18.057 19.000 -0.012 0.000 0.823 401 A HN 0.435 nan 8.150 nan 0.000 0.442 402 T N 0.066 114.615 114.554 -0.008 0.000 2.652 402 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 402 T C 1.971 176.705 174.700 0.057 0.000 1.039 402 T CA 1.756 63.883 62.100 0.043 0.000 1.153 402 T CB -0.240 68.674 68.868 0.077 0.000 0.863 402 T HN 0.471 nan 8.240 nan 0.000 0.428 403 K N 0.329 120.748 120.400 0.032 0.000 2.074 403 K HA -0.093 4.227 4.320 -0.000 0.000 0.209 403 K C 2.235 178.882 176.600 0.079 0.000 1.048 403 K CA 1.302 57.616 56.287 0.044 0.000 0.926 403 K CB -0.449 32.057 32.500 0.011 0.000 0.713 403 K HN 0.370 nan 8.250 nan 0.000 0.444 404 I N 0.491 121.102 120.570 0.068 0.000 2.099 404 I HA -0.311 3.859 4.170 -0.000 0.000 0.239 404 I C 2.276 178.453 176.117 0.100 0.000 1.066 404 I CA 1.209 62.562 61.300 0.089 0.000 1.324 404 I CB -0.409 37.622 38.000 0.052 0.000 1.037 404 I HN -0.074 nan 8.210 nan 0.000 0.401 405 V N 1.079 121.052 119.914 0.099 0.000 2.453 405 V HA -0.342 3.778 4.120 -0.000 0.000 0.252 405 V C 2.587 178.789 176.094 0.179 0.000 1.068 405 V CA 1.988 64.380 62.300 0.154 0.000 1.070 405 V CB -1.072 30.823 31.823 0.119 0.000 0.664 405 V HN 0.532 nan 8.190 nan 0.000 0.461 406 A N -0.860 122.047 122.820 0.145 0.000 1.855 406 A HA -0.185 4.134 4.320 -0.000 0.000 0.215 406 A C 2.156 179.846 177.584 0.175 0.000 1.191 406 A CA 1.841 53.967 52.037 0.148 0.000 0.613 406 A CB -0.648 18.422 19.000 0.116 0.000 0.829 406 A HN 0.535 nan 8.150 nan 0.000 0.442 407 F N 0.467 120.412 119.950 -0.008 0.000 2.163 407 F HA -0.106 4.421 4.527 -0.000 0.000 0.297 407 F C 2.325 178.061 175.800 -0.107 0.000 1.094 407 F CA 1.770 59.745 58.000 -0.041 0.000 1.290 407 F CB 0.028 39.007 39.000 -0.036 0.000 1.017 407 F HN 0.219 nan 8.300 nan 0.000 0.483 408 K N -0.162 120.097 120.400 -0.236 0.000 2.063 408 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 408 K C 0.869 177.070 176.600 -0.664 0.000 1.048 408 K CA 1.861 57.830 56.287 -0.530 0.000 0.928 408 K CB -0.427 31.776 32.500 -0.495 0.000 0.713 408 K HN 0.405 nan 8.250 nan 0.000 0.442 409 Y N 1.182 121.373 120.300 -0.182 0.000 2.571 409 Y HA 0.212 4.762 4.550 -0.000 0.000 0.275 409 Y C -0.425 175.343 175.900 -0.220 0.000 1.179 409 Y CA -0.674 57.318 58.100 -0.180 0.000 1.242 409 Y CB 0.742 39.148 38.460 -0.090 0.000 1.126 409 Y HN -0.099 nan 8.280 nan 0.000 0.524 410 K N 1.356 121.649 120.400 -0.179 0.000 3.777 410 K HA -0.222 4.098 4.320 -0.000 0.000 0.276 410 K C -0.230 176.363 176.600 -0.011 0.000 0.877 410 K CA 0.947 57.122 56.287 -0.187 0.000 0.724 410 K CB -1.491 30.564 32.500 -0.742 0.000 1.589 410 K HN 0.417 nan 8.250 nan 0.000 0.444 411 T N -1.492 113.123 114.554 0.102 0.000 2.853 411 T HA 0.450 4.800 4.350 -0.000 0.000 0.311 411 T C -0.956 173.833 174.700 0.148 0.000 1.307 411 T CA -0.598 61.594 62.100 0.154 0.000 1.019 411 T CB 1.658 70.620 68.868 0.156 0.000 1.264 411 T HN -0.038 nan 8.240 nan 0.000 0.497 412 V N 3.057 123.070 119.914 0.164 0.000 2.427 412 V HA 0.645 4.765 4.120 -0.000 0.000 0.268 412 V C 0.535 176.717 176.094 0.147 0.000 1.046 412 V CA -0.305 62.078 62.300 0.138 0.000 0.970 412 V CB 0.404 32.347 31.823 0.200 0.000 1.001 412 V HN 0.978 nan 8.190 nan 0.000 0.476 413 A N 5.654 128.554 122.820 0.133 0.000 2.318 413 A HA 0.806 5.126 4.320 -0.000 0.000 0.317 413 A C -0.736 176.930 177.584 0.137 0.000 1.159 413 A CA -0.491 51.619 52.037 0.121 0.000 0.799 413 A CB 1.450 20.517 19.000 0.111 0.000 1.194 413 A HN 0.586 nan 8.150 nan 0.000 0.479 414 V N 1.455 121.436 119.914 0.113 0.000 2.513 414 V HA 0.428 4.548 4.120 -0.000 0.000 0.299 414 V C -0.363 175.799 176.094 0.113 0.000 1.035 414 V CA -0.530 61.844 62.300 0.124 0.000 0.889 414 V CB 1.554 33.431 31.823 0.090 0.000 0.988 414 V HN 0.997 nan 8.190 nan 0.000 0.440 415 C N 5.601 125.002 119.300 0.169 0.000 2.362 415 C HA 0.589 5.049 4.460 -0.000 0.000 0.309 415 C C 0.892 175.982 174.990 0.167 0.000 1.110 415 C CA -0.519 58.610 59.018 0.185 0.000 1.485 415 C CB -0.443 27.472 27.740 0.291 0.000 1.949 415 C HN 1.065 nan 8.230 nan 0.000 0.419 416 T N 2.934 117.547 114.554 0.097 0.000 2.926 416 T HA 0.649 4.999 4.350 -0.000 0.000 0.307 416 T C 0.563 175.326 174.700 0.105 0.000 1.059 416 T CA 0.655 62.801 62.100 0.077 0.000 1.122 416 T CB 1.335 70.232 68.868 0.047 0.000 0.972 416 T HN 1.515 nan 8.240 nan 0.000 0.545 417 G N 1.439 110.293 108.800 0.091 0.000 2.393 417 G HA2 0.277 4.237 3.960 -0.000 0.000 0.264 417 G HA3 0.277 4.237 3.960 -0.000 0.000 0.264 417 G C 0.154 175.106 174.900 0.088 0.000 1.221 417 G CA 0.161 45.330 45.100 0.115 0.000 0.912 417 G HN 0.768 nan 8.290 nan 0.000 0.483 418 E N -0.757 119.523 120.200 0.132 0.000 2.028 418 E HA 0.095 4.445 4.350 -0.000 0.000 0.191 418 E C 0.257 176.836 176.600 -0.035 0.000 0.988 418 E CA 0.760 57.208 56.400 0.079 0.000 0.799 418 E CB -0.130 29.674 29.700 0.173 0.000 0.755 418 E HN 0.289 nan 8.360 nan 0.000 0.447 419 F N 1.042 120.937 119.950 -0.091 0.000 2.377 419 F HA 0.307 4.834 4.527 -0.000 0.000 0.328 419 F C -0.047 175.473 175.800 -0.466 0.000 1.094 419 F CA -1.018 56.794 58.000 -0.313 0.000 1.093 419 F CB 1.080 39.817 39.000 -0.438 0.000 1.214 419 F HN -0.097 nan 8.300 nan 0.000 0.518 420 D N 1.919 122.082 120.400 -0.396 0.000 2.505 420 D HA 0.321 4.961 4.640 -0.000 0.000 0.249 420 D C -1.088 174.942 176.300 -0.450 0.000 1.082 420 D CA -0.199 53.623 54.000 -0.297 0.000 0.839 420 D CB 1.705 42.451 40.800 -0.090 0.000 1.317 420 D HN 0.139 nan 8.370 nan 0.000 0.497 421 F N 1.446 121.479 119.950 0.138 0.000 2.444 421 F HA 0.478 5.005 4.527 -0.000 0.000 0.342 421 F C 0.092 175.974 175.800 0.135 0.000 1.121 421 F CA -1.025 57.055 58.000 0.133 0.000 0.997 421 F CB 1.250 40.316 39.000 0.110 0.000 1.130 421 F HN 0.042 nan 8.300 nan 0.000 0.454 422 I N 3.243 124.006 120.570 0.323 0.000 2.410 422 I HA 0.582 4.752 4.170 -0.000 0.000 0.286 422 I C -0.232 176.079 176.117 0.323 0.000 1.009 422 I CA -0.631 60.860 61.300 0.319 0.000 1.111 422 I CB 1.566 39.783 38.000 0.361 0.000 1.262 422 I HN 0.645 nan 8.210 nan 0.000 0.443 423 A N 4.008 126.951 122.820 0.205 0.000 2.304 423 A HA 0.611 4.931 4.320 -0.000 0.000 0.323 423 A C -0.714 176.820 177.584 -0.085 0.000 1.195 423 A CA -0.506 51.577 52.037 0.076 0.000 0.826 423 A CB 0.692 19.738 19.000 0.077 0.000 1.184 423 A HN 0.621 nan 8.150 nan 0.000 0.496 424 D N 2.657 122.831 120.400 -0.377 0.000 2.396 424 D HA 0.407 5.047 4.640 -0.000 0.000 0.225 424 D C 0.623 176.813 176.300 -0.182 0.000 1.121 424 D CA 0.118 53.820 54.000 -0.497 0.000 0.853 424 D CB 0.994 41.095 40.800 -1.166 0.000 1.043 424 D HN 0.515 nan 8.370 nan 0.000 0.500 425 G N 2.138 110.931 108.800 -0.012 0.000 4.098 425 G HA2 0.041 4.001 3.960 -0.000 0.000 0.300 425 G HA3 0.041 4.001 3.960 -0.000 0.000 0.300 425 G C 1.005 176.032 174.900 0.211 0.000 1.187 425 G CA -0.114 45.059 45.100 0.121 0.000 0.964 425 G HN 0.483 nan 8.290 nan 0.000 0.559 426 T N -1.936 112.723 114.554 0.174 0.000 3.040 426 T HA 0.153 4.503 4.350 -0.000 0.000 0.250 426 T C 1.204 176.099 174.700 0.324 0.000 1.058 426 T CA -0.305 61.984 62.100 0.315 0.000 0.988 426 T CB -0.196 68.877 68.868 0.342 0.000 0.993 426 T HN 0.364 nan 8.240 nan 0.000 0.519 427 I N 3.218 123.908 120.570 0.200 0.000 5.071 427 I HA -0.275 3.895 4.170 -0.000 0.000 0.126 427 I C 0.566 176.766 176.117 0.139 0.000 1.290 427 I CA 0.827 62.225 61.300 0.163 0.000 2.644 427 I CB -1.854 36.284 38.000 0.230 0.000 2.208 427 I HN 0.475 nan 8.210 nan 0.000 0.322 428 E N -0.110 120.148 120.200 0.097 0.000 3.313 428 E HA -0.371 3.979 4.350 -0.000 0.000 0.283 428 E C 1.327 177.951 176.600 0.040 0.000 0.941 428 E CA 1.060 57.494 56.400 0.056 0.000 0.907 428 E CB -1.869 27.851 29.700 0.033 0.000 1.458 428 E HN 1.607 nan 8.360 nan 0.000 0.463 429 G N 0.670 109.508 108.800 0.062 0.000 2.160 429 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.251 429 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.251 429 G C 0.126 174.893 174.900 -0.223 0.000 1.008 429 G CA 0.832 45.839 45.100 -0.154 0.000 0.724 429 G HN 0.337 nan 8.290 nan 0.000 0.514 430 K N -0.358 120.023 120.400 -0.032 0.000 2.295 430 K HA 0.585 4.905 4.320 -0.000 0.000 0.270 430 K C 0.139 176.834 176.600 0.160 0.000 1.011 430 K CA -0.097 56.198 56.287 0.014 0.000 0.953 430 K CB 0.549 33.070 32.500 0.034 0.000 0.956 430 K HN 0.627 nan 8.250 nan 0.000 0.477 431 Y N -1.903 118.412 120.300 0.024 0.000 2.625 431 Y HA 0.628 5.178 4.550 -0.000 0.000 0.338 431 Y C -0.415 175.519 175.900 0.056 0.000 1.123 431 Y CA -1.090 57.060 58.100 0.083 0.000 1.046 431 Y CB 1.207 39.732 38.460 0.109 0.000 1.299 431 Y HN 0.666 nan 8.280 nan 0.000 0.464 432 S N 0.282 116.095 115.700 0.189 0.000 3.629 432 S HA 0.632 5.102 4.470 -0.000 0.000 0.319 432 S C -0.856 173.823 174.600 0.131 0.000 1.149 432 S CA -0.828 57.419 58.200 0.078 0.000 1.099 432 S CB 1.017 64.250 63.200 0.056 0.000 1.433 432 S HN 0.713 nan 8.310 nan 0.000 0.736 433 L N 0.612 121.887 121.223 0.088 0.000 3.358 433 L HA 0.632 4.972 4.340 -0.000 0.000 0.301 433 L C 0.111 177.027 176.870 0.076 0.000 1.276 433 L CA 0.081 54.973 54.840 0.087 0.000 1.028 433 L CB 0.720 42.825 42.059 0.077 0.000 1.421 433 L HN 0.835 nan 8.230 nan 0.000 0.604 438 N N 1.713 120.467 118.700 0.090 0.000 2.171 438 N HA -0.114 4.626 4.740 -0.000 0.000 0.200 438 N C 1.565 177.152 175.510 0.129 0.000 0.991 438 N CA 1.814 54.946 53.050 0.137 0.000 0.906 438 N CB -1.452 37.110 38.487 0.125 0.000 1.060 438 N HN 0.761 nan 8.380 nan 0.000 0.510 439 G N -0.189 108.658 108.800 0.077 0.000 2.726 439 G HA2 0.391 4.350 3.960 -0.000 0.000 0.283 439 G HA3 0.391 4.350 3.960 -0.000 0.000 0.283 439 G C -0.291 174.611 174.900 0.003 0.000 0.689 439 G CA 0.778 45.905 45.100 0.045 0.000 2.087 439 G HN 0.570 nan 8.290 nan 0.000 0.546 440 T N 0.762 115.293 114.554 -0.038 0.000 3.262 440 T HA 0.334 4.684 4.350 -0.000 0.000 0.336 440 T C 0.445 174.940 174.700 -0.342 0.000 0.911 440 T CA -0.465 61.553 62.100 -0.137 0.000 1.154 440 T CB 0.743 69.540 68.868 -0.118 0.000 1.007 440 T HN 0.631 nan 8.240 nan 0.000 0.488 441 S N 1.408 116.951 115.700 -0.261 0.000 2.617 441 S HA 0.320 4.790 4.470 -0.000 0.000 0.259 441 S C 1.782 176.091 174.600 -0.485 0.000 1.301 441 S CA -0.640 57.384 58.200 -0.293 0.000 0.984 441 S CB 0.428 63.572 63.200 -0.095 0.000 0.954 441 S HN 0.251 nan 8.310 nan 0.000 0.572 442 V N 2.130 121.877 119.914 -0.278 0.000 2.317 442 V HA -0.268 3.852 4.120 -0.000 0.000 0.251 442 V C 2.656 178.672 176.094 -0.131 0.000 1.065 442 V CA 2.589 64.808 62.300 -0.134 0.000 1.049 442 V CB -1.575 30.307 31.823 0.098 0.000 0.651 442 V HN 0.986 nan 8.190 nan 0.000 0.450 443 E N -0.205 119.935 120.200 -0.100 0.000 2.152 443 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 443 E C 1.674 178.225 176.600 -0.082 0.000 0.983 443 E CA 1.275 57.634 56.400 -0.068 0.000 0.818 443 E CB -0.338 29.336 29.700 -0.044 0.000 0.758 443 E HN 0.562 nan 8.360 nan 0.000 0.467 444 D N 2.040 122.366 120.400 -0.125 0.000 2.144 444 D HA -0.043 4.597 4.640 -0.000 0.000 0.200 444 D C 1.404 177.649 176.300 -0.092 0.000 0.978 444 D CA 0.546 54.483 54.000 -0.104 0.000 0.833 444 D CB -0.488 40.240 40.800 -0.120 0.000 0.961 444 D HN 0.343 nan 8.370 nan 0.000 0.470 445 I N 0.240 120.727 120.570 -0.139 0.000 3.185 445 I HA -0.022 4.147 4.170 -0.000 0.000 0.300 445 I C -2.130 173.965 176.117 -0.037 0.000 1.245 445 I CA -1.125 60.113 61.300 -0.104 0.000 1.413 445 I CB -0.621 37.304 38.000 -0.125 0.000 1.324 445 I HN -0.177 nan 8.210 nan 0.000 0.588 446 P HA 0.084 nan 4.420 nan 0.000 0.271 446 P C -0.936 176.406 177.300 0.071 0.000 1.220 446 P CA -0.253 62.879 63.100 0.054 0.000 0.768 446 P CB 0.890 32.619 31.700 0.048 0.000 0.848 447 C N 5.361 124.757 119.300 0.160 0.000 2.432 447 C HA 0.523 4.983 4.460 -0.000 0.000 0.334 447 C C -0.092 175.051 174.990 0.255 0.000 1.155 447 C CA -0.376 58.762 59.018 0.200 0.000 1.335 447 C CB 0.123 27.951 27.740 0.146 0.000 1.964 447 C HN 0.537 nan 8.230 nan 0.000 0.444 448 V N 3.880 123.964 119.914 0.282 0.000 2.850 448 V HA 1.027 5.147 4.120 -0.000 0.000 0.315 448 V C 0.130 176.353 176.094 0.214 0.000 1.064 448 V CA -0.157 62.251 62.300 0.180 0.000 0.979 448 V CB 1.465 33.332 31.823 0.073 0.000 1.039 448 V HN 1.323 nan 8.190 nan 0.000 0.452 449 A N 2.163 125.075 122.820 0.152 0.000 2.469 449 A HA 0.899 5.219 4.320 -0.000 0.000 0.299 449 A C -1.003 176.590 177.584 0.014 0.000 1.098 449 A CA -0.718 51.369 52.037 0.084 0.000 0.737 449 A CB 2.192 21.312 19.000 0.199 0.000 1.312 449 A HN 1.409 nan 8.150 nan 0.000 0.414 450 V N 1.836 121.702 119.914 -0.080 0.000 2.419 450 V HA 0.378 4.498 4.120 -0.000 0.000 0.287 450 V C -0.240 175.741 176.094 -0.188 0.000 1.017 450 V CA -0.361 61.887 62.300 -0.086 0.000 0.844 450 V CB 1.220 33.007 31.823 -0.060 0.000 1.011 450 V HN 0.963 nan 8.190 nan 0.000 0.429 451 E N 3.481 123.551 120.200 -0.216 0.000 2.202 451 E HA 0.776 5.126 4.350 -0.000 0.000 0.272 451 E C 0.084 176.536 176.600 -0.246 0.000 0.951 451 E CA -0.244 55.911 56.400 -0.408 0.000 0.813 451 E CB 2.080 31.478 29.700 -0.504 0.000 1.151 451 E HN 0.701 nan 8.360 nan 0.000 0.398 452 A N 3.121 125.784 122.820 -0.262 0.000 2.622 452 A HA 0.509 4.829 4.320 -0.000 0.000 0.283 452 A C 0.527 178.024 177.584 -0.144 0.000 0.998 452 A CA 0.462 52.405 52.037 -0.157 0.000 0.985 452 A CB 0.128 19.056 19.000 -0.121 0.000 1.236 452 A HN 0.994 nan 8.150 nan 0.000 0.559 453 G N 0.597 109.280 108.800 -0.195 0.000 2.632 453 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.224 453 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.224 453 G C -2.981 171.856 174.900 -0.106 0.000 1.341 453 G CA -0.272 44.750 45.100 -0.130 0.000 0.880 453 G HN 0.530 nan 8.290 nan 0.000 0.566 454 P HA 0.626 nan 4.420 nan 0.000 0.288 454 P C 0.386 177.676 177.300 -0.016 0.000 1.363 454 P CA 0.695 63.781 63.100 -0.024 0.000 0.837 454 P CB 0.330 32.029 31.700 -0.001 0.000 0.981 466 C N 2.339 121.583 119.300 -0.093 0.000 2.511 466 C HA 0.331 4.791 4.460 -0.000 0.000 0.277 466 C C 2.955 177.825 174.990 -0.200 0.000 1.451 466 C CA 1.625 60.569 59.018 -0.123 0.000 1.735 466 C CB -1.760 25.953 27.740 -0.044 0.000 1.704 466 C HN 0.430 nan 8.230 nan 0.000 0.571 467 S N 1.000 116.521 115.700 -0.298 0.000 2.383 467 S HA -0.195 4.275 4.470 -0.000 0.000 0.229 467 S C 1.600 175.870 174.600 -0.550 0.000 1.030 467 S CA 1.503 59.453 58.200 -0.416 0.000 1.002 467 S CB -0.450 62.598 63.200 -0.253 0.000 0.829 467 S HN 0.658 nan 8.310 nan 0.000 0.467 468 L N 2.330 123.022 121.223 -0.886 0.000 2.079 468 L HA -0.025 4.315 4.340 -0.000 0.000 0.210 468 L C 2.266 178.918 176.870 -0.362 0.000 1.081 468 L CA 1.936 56.273 54.840 -0.840 0.000 0.752 468 L CB -1.393 40.246 42.059 -0.699 0.000 0.896 468 L HN 0.304 nan 8.230 nan 0.000 0.433 469 G N -1.595 107.047 108.800 -0.263 0.000 2.459 469 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 469 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 469 G C 1.535 176.349 174.900 -0.143 0.000 1.183 469 G CA 0.955 45.955 45.100 -0.167 0.000 0.776 469 G HN 0.508 nan 8.290 nan 0.000 0.552 470 S N 0.488 116.112 115.700 -0.128 0.000 2.382 470 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 470 S C 2.474 177.044 174.600 -0.051 0.000 1.027 470 S CA 1.775 59.944 58.200 -0.052 0.000 0.991 470 S CB -0.578 62.659 63.200 0.062 0.000 0.823 470 S HN 0.470 nan 8.310 nan 0.000 0.469 471 T N 3.080 117.582 114.554 -0.086 0.000 2.643 471 T HA 0.027 4.377 4.350 -0.000 0.000 0.264 471 T C 1.828 176.515 174.700 -0.021 0.000 1.045 471 T CA 1.327 63.407 62.100 -0.033 0.000 1.155 471 T CB -0.546 68.308 68.868 -0.023 0.000 0.863 471 T HN 0.333 nan 8.240 nan 0.000 0.420 472 I N 1.808 122.350 120.570 -0.047 0.000 2.208 472 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 472 I C 3.014 179.128 176.117 -0.006 0.000 1.097 472 I CA 1.158 62.451 61.300 -0.013 0.000 1.363 472 I CB -0.698 37.292 38.000 -0.017 0.000 1.051 472 I HN 0.193 nan 8.210 nan 0.000 0.413 473 A N 0.274 123.071 122.820 -0.038 0.000 1.903 473 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 473 A C 2.455 180.034 177.584 -0.008 0.000 1.191 473 A CA 2.335 54.346 52.037 -0.043 0.000 0.638 473 A CB -1.361 17.570 19.000 -0.115 0.000 0.823 473 A HN 0.588 nan 8.150 nan 0.000 0.451 474 C N -1.160 118.141 119.300 0.002 0.000 2.440 474 C HA -0.065 4.395 4.460 -0.000 0.000 0.278 474 C C 2.882 177.891 174.990 0.032 0.000 1.295 474 C CA 1.176 60.209 59.018 0.024 0.000 1.738 474 C CB -1.022 26.737 27.740 0.031 0.000 1.987 474 C HN 0.582 nan 8.230 nan 0.000 0.492 475 M N 0.764 120.385 119.600 0.035 0.000 2.067 475 M HA -0.066 4.414 4.480 -0.000 0.000 0.260 475 M C 2.030 178.359 176.300 0.049 0.000 1.069 475 M CA 1.692 57.019 55.300 0.045 0.000 1.117 475 M CB -1.388 31.245 32.600 0.055 0.000 1.334 475 M HN 0.332 nan 8.290 nan 0.000 0.407 476 I N -0.134 120.467 120.570 0.051 0.000 2.208 476 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 476 I C 2.541 178.698 176.117 0.065 0.000 1.097 476 I CA 1.404 62.740 61.300 0.059 0.000 1.363 476 I CB -1.000 37.035 38.000 0.059 0.000 1.051 476 I HN 0.358 nan 8.210 nan 0.000 0.413 477 G N 0.480 109.317 108.800 0.063 0.000 2.440 477 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.218 477 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.218 477 G C 1.703 176.674 174.900 0.119 0.000 1.154 477 G CA 0.864 46.018 45.100 0.090 0.000 0.767 477 G HN 0.508 nan 8.290 nan 0.000 0.552 478 G N -0.277 108.557 108.800 0.057 0.000 2.422 478 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.218 478 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.218 478 G C 0.908 175.833 174.900 0.041 0.000 1.140 478 G CA 0.081 45.176 45.100 -0.009 0.000 0.775 478 G HN 0.328 nan 8.290 nan 0.000 0.545 479 Q N 1.430 121.274 119.800 0.074 0.000 2.304 479 Q HA 0.117 4.457 4.340 -0.000 0.000 0.315 479 Q C -2.035 174.043 176.000 0.130 0.000 1.075 479 Q CA -0.712 55.139 55.803 0.081 0.000 0.988 479 Q CB 0.845 29.622 28.738 0.066 0.000 1.146 479 Q HN 0.275 nan 8.270 nan 0.000 0.383 480 P HA 0.220 nan 4.420 nan 0.000 0.281 480 P C 0.493 177.826 177.300 0.056 0.000 1.281 480 P CA -0.516 62.657 63.100 0.122 0.000 0.811 480 P CB 0.704 32.466 31.700 0.103 0.000 1.154 481 S N -0.058 115.661 115.700 0.032 0.000 2.434 481 S HA -0.258 4.212 4.470 -0.000 0.000 0.250 481 S C 1.071 175.673 174.600 0.003 0.000 1.102 481 S CA 2.256 60.458 58.200 0.003 0.000 1.104 481 S CB -0.770 62.429 63.200 -0.001 0.000 0.957 481 S HN 0.620 nan 8.310 nan 0.000 0.456 482 E N 0.160 120.371 120.200 0.017 0.000 2.481 482 E HA 0.318 4.668 4.350 -0.000 0.000 0.198 482 E C 1.195 177.811 176.600 0.027 0.000 1.027 482 E CA 0.289 56.700 56.400 0.017 0.000 0.900 482 E CB -0.187 29.525 29.700 0.020 0.000 0.993 482 E HN 0.425 nan 8.360 nan 0.000 0.482 483 G N 1.439 110.259 108.800 0.033 0.000 2.467 483 G HA2 0.042 4.002 3.960 -0.000 0.000 0.243 483 G HA3 0.042 4.002 3.960 -0.000 0.000 0.243 483 G C -0.280 174.648 174.900 0.047 0.000 1.521 483 G CA -0.154 44.975 45.100 0.048 0.000 1.055 483 G HN 0.293 nan 8.290 nan 0.000 0.553 484 N N -2.162 116.573 118.700 0.057 0.000 2.578 484 N HA 0.167 4.907 4.740 -0.000 0.000 0.282 484 N C 0.526 176.067 175.510 0.052 0.000 1.119 484 N CA -0.617 52.452 53.050 0.031 0.000 0.948 484 N CB 1.405 39.884 38.487 -0.013 0.000 1.546 484 N HN 0.293 nan 8.380 nan 0.000 0.525 485 L N 3.842 125.097 121.223 0.053 0.000 2.043 485 L HA 0.011 4.351 4.340 -0.000 0.000 0.212 485 L C 1.448 178.428 176.870 0.182 0.000 1.075 485 L CA 1.892 56.789 54.840 0.095 0.000 0.752 485 L CB -0.983 41.121 42.059 0.076 0.000 0.891 485 L HN 0.769 nan 8.230 nan 0.000 0.432 486 F N 0.139 120.069 119.950 -0.034 0.000 2.031 486 F HA -0.236 4.291 4.527 -0.000 0.000 0.295 486 F C 2.725 178.545 175.800 0.034 0.000 1.133 486 F CA 2.122 60.105 58.000 -0.029 0.000 1.188 486 F CB -1.082 37.854 39.000 -0.107 0.000 0.974 486 F HN 0.282 nan 8.300 nan 0.000 0.473 487 H N 0.266 119.273 119.070 -0.106 0.000 2.321 487 H HA -0.174 4.382 4.556 -0.000 0.000 0.295 487 H C 2.352 177.615 175.328 -0.109 0.000 1.102 487 H CA 1.574 57.493 56.048 -0.215 0.000 1.266 487 H CB -1.328 28.375 29.762 -0.099 0.000 1.363 487 H HN 0.345 nan 8.280 nan 0.000 0.492 488 A N 0.708 123.599 122.820 0.117 0.000 1.873 488 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 488 A C 2.930 180.558 177.584 0.073 0.000 1.193 488 A CA 2.356 54.444 52.037 0.086 0.000 0.629 488 A CB -1.059 17.993 19.000 0.086 0.000 0.826 488 A HN 0.243 nan 8.150 nan 0.000 0.447 489 V N -0.562 119.408 119.914 0.093 0.000 2.282 489 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 489 V C 2.532 178.662 176.094 0.060 0.000 1.057 489 V CA 2.065 64.427 62.300 0.102 0.000 1.032 489 V CB -1.060 30.878 31.823 0.192 0.000 0.645 489 V HN 0.376 nan 8.190 nan 0.000 0.447 490 V N 0.038 119.942 119.914 -0.015 0.000 2.220 490 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 490 V C 2.758 178.863 176.094 0.018 0.000 1.049 490 V CA 2.289 64.557 62.300 -0.054 0.000 1.003 490 V CB -1.291 30.400 31.823 -0.220 0.000 0.634 490 V HN 0.578 nan 8.190 nan 0.000 0.444 491 A N 0.317 123.153 122.820 0.026 0.000 1.893 491 A HA -0.355 3.965 4.320 -0.000 0.000 0.222 491 A C 2.420 180.084 177.584 0.133 0.000 1.309 491 A CA 2.979 55.073 52.037 0.094 0.000 0.681 491 A CB -1.702 17.343 19.000 0.074 0.000 0.842 491 A HN 0.662 nan 8.150 nan 0.000 0.468 492 G N -1.203 107.653 108.800 0.092 0.000 2.476 492 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 492 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 492 G C 1.533 176.488 174.900 0.093 0.000 1.164 492 G CA 1.632 46.781 45.100 0.082 0.000 0.768 492 G HN 0.497 nan 8.290 nan 0.000 0.560 493 V N 1.118 121.080 119.914 0.079 0.000 2.343 493 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 493 V C 2.960 179.112 176.094 0.096 0.000 1.051 493 V CA 1.867 64.219 62.300 0.087 0.000 1.036 493 V CB -0.400 31.460 31.823 0.061 0.000 0.654 493 V HN 0.308 nan 8.190 nan 0.000 0.451 494 M N -0.783 118.878 119.600 0.101 0.000 2.126 494 M HA -0.195 4.285 4.480 -0.000 0.000 0.259 494 M C 2.338 178.639 176.300 0.002 0.000 1.073 494 M CA 1.931 57.307 55.300 0.128 0.000 1.103 494 M CB -1.147 31.630 32.600 0.295 0.000 1.284 494 M HN 0.303 nan 8.290 nan 0.000 0.420 495 L N -0.773 120.446 121.223 -0.006 0.000 2.064 495 L HA -0.315 4.025 4.340 -0.000 0.000 0.216 495 L C 2.587 179.312 176.870 -0.243 0.000 1.077 495 L CA 1.976 56.602 54.840 -0.358 0.000 0.766 495 L CB -0.564 41.453 42.059 -0.070 0.000 0.890 495 L HN 0.261 nan 8.230 nan 0.000 0.435 496 Y N 0.430 120.636 120.300 -0.157 0.000 2.263 496 Y HA -0.271 4.279 4.550 -0.000 0.000 0.292 496 Y C 2.584 178.410 175.900 -0.124 0.000 1.130 496 Y CA 1.955 59.982 58.100 -0.122 0.000 1.179 496 Y CB -0.023 38.398 38.460 -0.066 0.000 0.998 496 Y HN 0.061 nan 8.280 nan 0.000 0.532 497 K N 0.523 120.876 120.400 -0.078 0.000 2.057 497 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 497 K C 2.226 178.693 176.600 -0.221 0.000 1.050 497 K CA 1.386 57.598 56.287 -0.125 0.000 0.935 497 K CB -0.756 31.717 32.500 -0.046 0.000 0.715 497 K HN 0.331 nan 8.250 nan 0.000 0.439 498 A N 0.721 123.370 122.820 -0.285 0.000 1.865 498 A HA -0.149 4.170 4.320 -0.000 0.000 0.217 498 A C 2.379 179.718 177.584 -0.408 0.000 1.191 498 A CA 2.358 54.163 52.037 -0.387 0.000 0.623 498 A CB -1.304 17.248 19.000 -0.747 0.000 0.826 498 A HN 0.400 nan 8.150 nan 0.000 0.444 499 A N -0.637 121.904 122.820 -0.465 0.000 1.997 499 A HA -0.007 4.313 4.320 -0.000 0.000 0.221 499 A C 2.379 179.737 177.584 -0.376 0.000 1.172 499 A CA 2.267 54.059 52.037 -0.408 0.000 0.645 499 A CB -1.432 17.323 19.000 -0.408 0.000 0.813 499 A HN 0.805 nan 8.150 nan 0.000 0.454 500 G N -0.878 107.707 108.800 -0.359 0.000 2.434 500 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.214 500 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.214 500 G C 1.807 176.603 174.900 -0.173 0.000 1.202 500 G CA 2.295 47.254 45.100 -0.235 0.000 0.788 500 G HN 0.829 nan 8.290 nan 0.000 0.539 501 K N 0.944 121.250 120.400 -0.156 0.000 2.074 501 K HA -0.021 4.299 4.320 -0.000 0.000 0.209 501 K C 2.350 178.869 176.600 -0.136 0.000 1.048 501 K CA 1.721 57.940 56.287 -0.114 0.000 0.926 501 K CB -0.793 31.644 32.500 -0.104 0.000 0.713 501 K HN 0.492 nan 8.250 nan 0.000 0.444 502 I N -0.046 120.411 120.570 -0.189 0.000 2.353 502 I HA -0.086 4.084 4.170 -0.000 0.000 0.248 502 I C 2.942 178.924 176.117 -0.226 0.000 1.119 502 I CA 1.095 62.284 61.300 -0.184 0.000 1.417 502 I CB -0.347 37.537 38.000 -0.195 0.000 1.078 502 I HN 0.375 nan 8.210 nan 0.000 0.421 503 A N 1.038 123.646 122.820 -0.353 0.000 1.970 503 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 503 A C 2.500 179.825 177.584 -0.433 0.000 1.170 503 A CA 1.457 53.184 52.037 -0.517 0.000 0.645 503 A CB -0.614 17.820 19.000 -0.943 0.000 0.816 503 A HN 0.485 nan 8.150 nan 0.000 0.447 504 S N 0.190 115.733 115.700 -0.262 0.000 2.419 504 S HA -0.213 4.257 4.470 -0.000 0.000 0.235 504 S C 1.565 176.154 174.600 -0.018 0.000 1.019 504 S CA 1.606 59.816 58.200 0.017 0.000 0.982 504 S CB -0.395 62.860 63.200 0.093 0.000 0.789 504 S HN 0.676 nan 8.310 nan 0.000 0.490 505 E N 1.288 121.444 120.200 -0.073 0.000 2.051 505 E HA 0.025 4.375 4.350 -0.000 0.000 0.189 505 E C 1.522 178.088 176.600 -0.057 0.000 0.979 505 E CA 0.873 57.241 56.400 -0.054 0.000 0.803 505 E CB -0.035 29.629 29.700 -0.060 0.000 0.761 505 E HN 0.612 nan 8.360 nan 0.000 0.451 506 K N 0.825 121.170 120.400 -0.092 0.000 2.469 506 K HA 0.108 4.428 4.320 -0.000 0.000 0.201 506 K C 0.241 176.799 176.600 -0.070 0.000 1.028 506 K CA -0.207 56.032 56.287 -0.079 0.000 1.170 506 K CB -0.092 32.352 32.500 -0.093 0.000 0.874 506 K HN 0.169 nan 8.250 nan 0.000 0.507 507 C N -0.752 118.518 119.300 -0.049 0.000 2.365 507 C HA 0.448 4.908 4.460 -0.000 0.000 0.349 507 C C 0.645 175.644 174.990 0.015 0.000 1.191 507 C CA -0.931 58.083 59.018 -0.007 0.000 2.114 507 C CB 0.827 28.607 27.740 0.065 0.000 2.367 507 C HN 0.301 nan 8.230 nan 0.000 0.530 508 N N 0.689 119.401 118.700 0.019 0.000 2.235 508 N HA 0.418 5.158 4.740 -0.000 0.000 0.231 508 N C 0.298 175.820 175.510 0.021 0.000 1.177 508 N CA 0.776 53.835 53.050 0.015 0.000 0.874 508 N CB 1.239 39.728 38.487 0.003 0.000 1.097 508 N HN 1.163 nan 8.380 nan 0.000 0.518 509 G N -0.928 107.897 108.800 0.042 0.000 2.341 509 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.293 509 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.293 509 G C 0.188 175.118 174.900 0.051 0.000 1.298 509 G CA -0.401 44.717 45.100 0.031 0.000 0.868 509 G HN -0.112 nan 8.290 nan 0.000 0.540 510 S N -0.789 114.913 115.700 0.003 0.000 2.353 510 S HA -0.078 4.392 4.470 -0.000 0.000 0.222 510 S C 2.540 177.148 174.600 0.013 0.000 1.035 510 S CA 2.921 61.103 58.200 -0.030 0.000 1.025 510 S CB -0.803 62.353 63.200 -0.072 0.000 0.902 510 S HN 1.357 nan 8.310 nan 0.000 0.440 511 G N 1.155 109.954 108.800 -0.003 0.000 2.453 511 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.215 511 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.215 511 G C 1.727 176.641 174.900 0.024 0.000 1.201 511 G CA 1.536 46.629 45.100 -0.011 0.000 0.784 511 G HN 0.676 nan 8.290 nan 0.000 0.545 512 S N 0.495 116.214 115.700 0.030 0.000 2.374 512 S HA -0.229 4.241 4.470 -0.000 0.000 0.227 512 S C 2.147 176.778 174.600 0.053 0.000 1.037 512 S CA 1.639 59.853 58.200 0.023 0.000 1.024 512 S CB -0.733 62.473 63.200 0.010 0.000 0.861 512 S HN 0.422 nan 8.310 nan 0.000 0.456 513 F N 2.077 121.996 119.950 -0.053 0.000 2.065 513 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 513 F C 2.831 178.604 175.800 -0.044 0.000 1.112 513 F CA 2.119 60.089 58.000 -0.050 0.000 1.212 513 F CB -0.518 38.450 39.000 -0.052 0.000 0.975 513 F HN 0.237 nan 8.300 nan 0.000 0.476 514 Q N -0.156 119.876 119.800 0.387 0.000 2.014 514 Q HA -0.279 4.061 4.340 -0.000 0.000 0.207 514 Q C 2.389 178.456 176.000 0.111 0.000 0.993 514 Q CA 2.725 58.660 55.803 0.220 0.000 0.850 514 Q CB -0.687 27.993 28.738 -0.097 0.000 0.916 514 Q HN 0.493 nan 8.270 nan 0.000 0.417 515 V N 0.568 120.503 119.914 0.036 0.000 2.392 515 V HA -0.237 3.883 4.120 -0.000 0.000 0.249 515 V C 1.814 177.890 176.094 -0.030 0.000 1.059 515 V CA 2.008 64.317 62.300 0.014 0.000 1.051 515 V CB -0.346 31.472 31.823 -0.009 0.000 0.658 515 V HN 0.393 nan 8.190 nan 0.000 0.455 516 E N -0.052 120.093 120.200 -0.092 0.000 2.204 516 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 516 E C 2.125 178.596 176.600 -0.216 0.000 0.990 516 E CA 1.506 57.806 56.400 -0.167 0.000 0.821 516 E CB -0.281 29.278 29.700 -0.235 0.000 0.750 516 E HN 0.671 nan 8.360 nan 0.000 0.477 517 L N 0.541 121.623 121.223 -0.236 0.000 2.027 517 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 517 L C 2.338 179.170 176.870 -0.064 0.000 1.074 517 L CA 0.916 55.632 54.840 -0.206 0.000 0.745 517 L CB -0.175 41.860 42.059 -0.040 0.000 0.898 517 L HN 0.094 nan 8.230 nan 0.000 0.433 518 I N -0.128 120.467 120.570 0.041 0.000 2.127 518 I HA -0.354 3.816 4.170 -0.000 0.000 0.241 518 I C 2.076 178.213 176.117 0.034 0.000 1.075 518 I CA 1.547 62.885 61.300 0.062 0.000 1.334 518 I CB -0.600 37.464 38.000 0.106 0.000 1.040 518 I HN 0.281 nan 8.210 nan 0.000 0.405 519 D N 1.203 121.603 120.400 0.001 0.000 2.126 519 D HA -0.222 4.418 4.640 -0.000 0.000 0.190 519 D C 2.239 178.568 176.300 0.049 0.000 1.001 519 D CA 1.872 55.882 54.000 0.016 0.000 0.841 519 D CB -0.290 40.491 40.800 -0.032 0.000 0.949 519 D HN 0.381 nan 8.370 nan 0.000 0.446 520 A N 0.100 122.892 122.820 -0.046 0.000 1.908 520 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 520 A C 2.353 179.885 177.584 -0.088 0.000 1.181 520 A CA 1.225 53.206 52.037 -0.094 0.000 0.627 520 A CB -0.840 18.046 19.000 -0.189 0.000 0.818 520 A HN 0.245 nan 8.150 nan 0.000 0.445 521 L N -2.304 118.880 121.223 -0.065 0.000 2.017 521 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 521 L C 2.519 179.401 176.870 0.021 0.000 1.073 521 L CA 1.914 56.726 54.840 -0.046 0.000 0.745 521 L CB -0.799 41.258 42.059 -0.004 0.000 0.894 521 L HN 0.554 nan 8.230 nan 0.000 0.432 522 Y N 1.004 121.279 120.300 -0.042 0.000 2.030 522 Y HA -0.336 4.214 4.550 -0.000 0.000 0.274 522 Y C 2.852 178.742 175.900 -0.016 0.000 1.153 522 Y CA 1.753 59.840 58.100 -0.021 0.000 1.115 522 Y CB -0.247 38.202 38.460 -0.019 0.000 0.969 522 Y HN -0.029 nan 8.280 nan 0.000 0.488 523 R N -0.594 119.939 120.500 0.054 0.000 2.088 523 R HA -0.204 4.136 4.340 -0.000 0.000 0.232 523 R C 2.167 178.426 176.300 -0.068 0.000 1.136 523 R CA 1.643 57.721 56.100 -0.037 0.000 0.926 523 R CB -1.085 29.243 30.300 0.047 0.000 0.837 523 R HN 0.323 nan 8.270 nan 0.000 0.429 524 L N 1.055 122.249 121.223 -0.048 0.000 2.064 524 L HA -0.261 4.079 4.340 -0.000 0.000 0.216 524 L C 2.544 179.469 176.870 0.092 0.000 1.077 524 L CA 2.423 57.260 54.840 -0.006 0.000 0.766 524 L CB -0.911 41.026 42.059 -0.202 0.000 0.890 524 L HN 0.470 nan 8.230 nan 0.000 0.435 525 T N -4.885 109.674 114.554 0.009 0.000 2.937 525 T HA -0.105 4.245 4.350 -0.000 0.000 0.260 525 T C 2.073 176.748 174.700 -0.042 0.000 1.051 525 T CA 0.489 62.607 62.100 0.030 0.000 1.141 525 T CB -0.180 68.684 68.868 -0.006 0.000 0.879 525 T HN 0.043 nan 8.240 nan 0.000 0.459 526 R N 2.762 123.169 120.500 -0.156 0.000 2.082 526 R HA -0.023 4.317 4.340 -0.000 0.000 0.234 526 R C 1.428 177.676 176.300 -0.086 0.000 1.136 526 R CA 1.592 57.579 56.100 -0.187 0.000 0.935 526 R CB -0.722 29.364 30.300 -0.357 0.000 0.842 526 R HN 0.829 nan 8.270 nan 0.000 0.430 527 E N 1.479 121.649 120.200 -0.049 0.000 1.852 527 E HA 0.022 4.372 4.350 -0.000 0.000 0.276 527 E C -0.603 176.016 176.600 0.032 0.000 1.163 527 E CA -0.267 56.129 56.400 -0.007 0.000 1.117 527 E CB -0.371 29.334 29.700 0.010 0.000 1.124 527 E HN 0.011 nan 8.360 nan 0.000 0.458 528 N N 3.206 121.911 118.700 0.008 0.000 2.454 528 N HA -0.061 4.679 4.740 -0.000 0.000 0.285 528 N C -0.837 174.646 175.510 -0.045 0.000 1.233 528 N CA 0.325 53.383 53.050 0.013 0.000 1.036 528 N CB 0.295 38.773 38.487 -0.015 0.000 1.423 528 N HN 0.552 nan 8.380 nan 0.000 0.495 529 T N 1.019 115.544 114.554 -0.049 0.000 3.542 529 T HA 0.358 4.707 4.350 -0.000 0.000 0.276 529 T C -2.168 172.304 174.700 -0.379 0.000 1.412 529 T CA -1.344 60.669 62.100 -0.145 0.000 1.664 529 T CB 1.267 70.102 68.868 -0.054 0.000 0.863 529 T HN 0.053 nan 8.240 nan 0.000 0.661 530 P HA 0.058 nan 4.420 nan 0.000 0.223 530 P C 2.044 178.839 177.300 -0.841 0.000 1.144 530 P CA 0.851 63.082 63.100 -1.448 0.000 0.783 530 P CB -0.144 30.874 31.700 -1.138 0.000 0.771 531 V N 0.009 119.662 119.914 -0.435 0.000 2.469 531 V HA -0.239 3.881 4.120 -0.000 0.000 0.251 531 V C 2.050 178.053 176.094 -0.152 0.000 1.064 531 V CA 2.847 65.002 62.300 -0.241 0.000 1.066 531 V CB -1.871 29.859 31.823 -0.156 0.000 0.667 531 V HN 0.309 nan 8.190 nan 0.000 0.461 532 T N -4.822 109.659 114.554 -0.122 0.000 3.244 532 T HA 0.200 4.550 4.350 -0.000 0.000 0.254 532 T C -0.127 174.710 174.700 0.228 0.000 1.024 532 T CA -0.551 61.574 62.100 0.042 0.000 0.920 532 T CB -0.518 68.389 68.868 0.066 0.000 1.042 532 T HN 0.476 nan 8.240 nan 0.000 0.572 533 W N 1.011 122.284 121.300 -0.044 0.000 2.365 533 W HA 0.741 5.401 4.660 -0.000 0.000 0.316 533 W C 1.353 177.842 176.519 -0.049 0.000 1.164 533 W CA -1.990 55.326 57.345 -0.049 0.000 1.204 533 W CB 0.794 30.224 29.460 -0.051 0.000 1.213 533 W HN 0.232 nan 8.180 nan 0.000 0.539 534 A N 4.756 127.661 122.820 0.142 0.000 1.940 534 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 534 A C -1.049 176.556 177.584 0.035 0.000 1.176 534 A CA 1.031 53.097 52.037 0.048 0.000 0.631 534 A CB -2.095 16.897 19.000 -0.014 0.000 0.814 534 A HN 0.403 nan 8.150 nan 0.000 0.446 535 P HA 0.456 nan 4.420 nan 0.000 0.280 535 P C -0.697 176.625 177.300 0.036 0.000 1.244 535 P CA 0.123 63.233 63.100 0.018 0.000 0.784 535 P CB 0.983 32.694 31.700 0.019 0.000 0.913 536 K N 2.908 123.305 120.400 -0.006 0.000 2.206 536 K HA 0.421 4.741 4.320 -0.000 0.000 0.264 536 K C -0.898 175.702 176.600 0.000 0.000 0.967 536 K CA -0.827 55.461 56.287 0.002 0.000 0.844 536 K CB 1.015 33.515 32.500 -0.001 0.000 1.099 536 K HN 0.535 nan 8.250 nan 0.000 0.441 537 L N 3.090 124.315 121.223 0.003 0.000 2.264 537 L HA 0.495 4.835 4.340 -0.000 0.000 0.287 537 L C 0.421 177.290 176.870 -0.002 0.000 1.039 537 L CA 0.110 54.945 54.840 -0.008 0.000 0.829 537 L CB 1.200 43.240 42.059 -0.032 0.000 1.211 537 L HN 0.916 nan 8.230 nan 0.000 0.427 538 T N 0.571 115.142 114.554 0.028 0.000 2.950 538 T HA 0.487 4.837 4.350 -0.000 0.000 0.288 538 T C 0.064 174.789 174.700 0.042 0.000 1.035 538 T CA -0.722 61.417 62.100 0.066 0.000 1.028 538 T CB 0.891 69.840 68.868 0.136 0.000 1.109 538 T HN 0.459 nan 8.240 nan 0.000 0.514 539 H N 1.013 120.153 119.070 0.117 0.000 2.652 539 H HA 0.535 5.091 4.556 -0.000 0.000 0.349 539 H C 0.991 176.406 175.328 0.144 0.000 1.099 539 H CA 0.490 56.615 56.048 0.129 0.000 1.417 539 H CB 1.123 30.946 29.762 0.101 0.000 1.457 539 H HN 1.090 nan 8.280 nan 0.000 0.568 540 T N 0.000 114.720 114.554 0.277 0.000 3.816 540 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 540 T CA 0.000 62.239 62.100 0.232 0.000 1.349 540 T CB 0.000 69.056 68.868 0.313 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658