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 1coy_1_A DATA FIRST_RESID 4 DATA SEQUENCE RTLADGDRVP ALVIGSGYGG AVAALRLTQA GIPTQIVEMG RSWDTPGSDG DATA SEQUENCE KIFCGMLNPD KRSMWLADKT DQPVSNFMGF GINKSIDRYV GVLDSERFSG DATA SEQUENCE IKVYQGRGVG GGSLVNGGMA VTPKRNYFEE ILPSVDSNEM YNKYFPRANT DATA SEQUENCE GLGVNNIDQA WFESTEWYKF ARTGRKTAQR SGFTTAFVPN VYDFEYMKKE DATA SEQUENCE AAGQVTKSGL GGEVIYGNNA GKKSLDKTYL AQAAATGKLT ITTLHRVTKV DATA SEQUENCE APATGSGYSV TMEQIDEQGN VVATKVVTAD RVFFAAGSVG TSKLLVSMKA DATA SEQUENCE QGHLPNLSSQ VGEGWGNNGN IMVGRANHMW DATGSKQATI PTMGIDNWAD DATA SEQUENCE PTAPIFAEIA PLPAGLETYV SLYLAITKNP ERARFQFNSG TGKVDLTWAQ DATA SEQUENCE SQNQKGIDMA KKVFDKINQK EGTIYRTDLF XXYYKTWGDD FTYHPLGGVL DATA SEQUENCE LNKATDNFGR LPEYPGLYVV DGSLVPGNVG VNPFVTITAL AERNMDKIIS DATA SEQUENCE SDI 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.274 176.300 -0.043 0.000 0.893 4 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 4 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 5 T N -0.226 114.297 114.554 -0.051 0.000 2.791 5 T HA 0.481 4.814 4.350 -0.029 0.000 0.323 5 T C 0.802 175.443 174.700 -0.098 0.000 1.082 5 T CA -0.204 61.837 62.100 -0.098 0.000 1.084 5 T CB 0.058 68.859 68.868 -0.112 0.000 0.992 5 T HN 0.729 nan 8.240 nan 0.000 0.547 6 L N 1.735 122.862 121.223 -0.159 0.000 2.499 6 L HA 0.443 4.765 4.340 -0.029 0.000 0.273 6 L C 0.813 177.655 176.870 -0.047 0.000 1.195 6 L CA -0.300 54.476 54.840 -0.106 0.000 0.882 6 L CB 0.019 42.000 42.059 -0.131 0.000 1.133 6 L HN 0.963 nan 8.230 nan 0.000 0.483 7 A N 3.116 125.928 122.820 -0.014 0.000 2.340 7 A HA 0.283 4.585 4.320 -0.029 0.000 0.331 7 A C -0.475 177.119 177.584 0.016 0.000 1.140 7 A CA -0.720 51.325 52.037 0.014 0.000 0.801 7 A CB 0.927 19.932 19.000 0.008 0.000 1.234 7 A HN 0.750 nan 8.150 nan 0.000 0.469 8 D N 0.812 121.228 120.400 0.026 0.000 2.525 8 D HA 0.248 4.870 4.640 -0.029 0.000 0.235 8 D C 1.323 177.630 176.300 0.011 0.000 1.137 8 D CA 2.224 56.236 54.000 0.020 0.000 0.868 8 D CB 0.459 41.271 40.800 0.021 0.000 1.180 8 D HN 1.333 nan 8.370 nan 0.000 0.465 9 G N 3.495 112.300 108.800 0.008 0.000 2.217 9 G HA2 -0.235 3.708 3.960 -0.029 0.000 0.246 9 G HA3 -0.235 3.708 3.960 -0.029 0.000 0.246 9 G C 0.207 175.109 174.900 0.003 0.000 0.990 9 G CA 0.262 45.365 45.100 0.004 0.000 0.627 9 G HN 0.628 nan 8.290 nan 0.000 0.522 10 D N 0.815 121.216 120.400 0.002 0.000 2.400 10 D HA 0.568 5.191 4.640 -0.029 0.000 0.238 10 D C 0.900 177.202 176.300 0.002 0.000 1.157 10 D CA 1.220 55.220 54.000 -0.000 0.000 0.889 10 D CB 0.468 41.265 40.800 -0.006 0.000 1.199 10 D HN 0.955 nan 8.370 nan 0.000 0.436 11 R N 0.158 120.660 120.500 0.003 0.000 2.451 11 R HA 0.644 4.967 4.340 -0.029 0.000 0.307 11 R C -0.747 175.560 176.300 0.012 0.000 0.965 11 R CA -0.927 55.178 56.100 0.009 0.000 0.865 11 R CB 0.778 31.083 30.300 0.007 0.000 1.174 11 R HN 0.475 nan 8.270 nan 0.000 0.455 12 V N 0.430 120.356 119.914 0.020 0.000 2.735 12 V HA 0.750 4.853 4.120 -0.029 0.000 0.310 12 V C -2.476 173.644 176.094 0.044 0.000 1.061 12 V CA -2.449 59.865 62.300 0.023 0.000 0.913 12 V CB 2.457 34.288 31.823 0.013 0.000 1.005 12 V HN 0.497 nan 8.190 nan 0.000 0.428 13 P HA 0.106 nan 4.420 nan 0.000 0.215 13 P C 0.324 177.689 177.300 0.108 0.000 1.157 13 P CA 2.140 65.281 63.100 0.067 0.000 0.868 13 P CB 0.236 31.966 31.700 0.049 0.000 0.788 14 A N -0.936 121.944 122.820 0.100 0.000 2.408 14 A HA 0.638 4.941 4.320 -0.029 0.000 0.295 14 A C -1.555 176.095 177.584 0.110 0.000 1.040 14 A CA -0.495 51.642 52.037 0.167 0.000 0.707 14 A CB 0.588 19.677 19.000 0.148 0.000 1.235 14 A HN 0.107 nan 8.150 nan 0.000 0.418 15 L N 3.379 124.686 121.223 0.141 0.000 2.356 15 L HA 0.738 5.060 4.340 -0.029 0.000 0.277 15 L C -1.331 175.591 176.870 0.086 0.000 0.996 15 L CA -0.672 54.202 54.840 0.056 0.000 0.822 15 L CB 1.859 43.919 42.059 0.001 0.000 1.256 15 L HN 0.453 nan 8.230 nan 0.000 0.413 16 V N 6.378 126.306 119.914 0.024 0.000 2.370 16 V HA 0.385 4.488 4.120 -0.029 0.000 0.283 16 V C 0.173 176.247 176.094 -0.033 0.000 1.023 16 V CA -0.389 61.922 62.300 0.018 0.000 0.857 16 V CB 1.585 33.380 31.823 -0.047 0.000 0.985 16 V HN 0.560 nan 8.190 nan 0.000 0.443 17 I N 5.166 125.701 120.570 -0.060 0.000 2.291 17 I HA 0.653 4.806 4.170 -0.029 0.000 0.292 17 I C 0.835 176.946 176.117 -0.010 0.000 1.064 17 I CA 0.252 61.515 61.300 -0.063 0.000 1.269 17 I CB 0.710 38.629 38.000 -0.135 0.000 1.418 17 I HN 0.891 nan 8.210 nan 0.000 0.485 18 G N 4.230 113.025 108.800 -0.009 0.000 2.697 18 G HA2 -0.110 3.833 3.960 -0.029 0.000 0.686 18 G HA3 -0.110 3.833 3.960 -0.029 0.000 0.686 18 G C -0.135 174.754 174.900 -0.018 0.000 1.179 18 G CA -0.267 44.831 45.100 -0.003 0.000 0.765 18 G HN 0.760 nan 8.290 nan 0.000 0.649 19 S N 0.439 116.122 115.700 -0.028 0.000 2.902 19 S HA 0.638 5.090 4.470 -0.029 0.000 0.250 19 S C 1.159 175.698 174.600 -0.102 0.000 1.046 19 S CA 0.756 58.923 58.200 -0.055 0.000 1.069 19 S CB 0.570 63.748 63.200 -0.036 0.000 0.967 19 S HN 1.985 nan 8.310 nan 0.000 0.530 20 G N 1.052 109.795 108.800 -0.095 0.000 2.546 20 G HA2 0.395 4.338 3.960 -0.029 0.000 0.239 20 G HA3 0.395 4.338 3.960 -0.029 0.000 0.239 20 G C 0.390 175.131 174.900 -0.264 0.000 1.476 20 G CA -0.586 44.409 45.100 -0.176 0.000 1.064 20 G HN 0.281 nan 8.290 nan 0.000 0.561 21 Y N 0.612 120.847 120.300 -0.108 0.000 2.097 21 Y HA -0.098 4.436 4.550 -0.027 0.000 0.282 21 Y C 3.063 178.855 175.900 -0.181 0.000 1.152 21 Y CA 1.802 59.797 58.100 -0.175 0.000 1.136 21 Y CB -0.679 37.705 38.460 -0.127 0.000 0.975 21 Y HN 0.425 nan 8.280 nan 0.000 0.498 22 G N -0.694 108.140 108.800 0.056 0.000 2.418 22 G HA2 -0.184 3.759 3.960 -0.029 0.000 0.217 22 G HA3 -0.184 3.759 3.960 -0.029 0.000 0.217 22 G C 2.009 176.886 174.900 -0.040 0.000 1.158 22 G CA 0.884 45.990 45.100 0.010 0.000 0.771 22 G HN 0.535 nan 8.290 nan 0.000 0.545 23 G N 0.981 109.757 108.800 -0.039 0.000 2.408 23 G HA2 0.083 4.026 3.960 -0.029 0.000 0.217 23 G HA3 0.083 4.026 3.960 -0.029 0.000 0.217 23 G C 2.024 176.860 174.900 -0.106 0.000 1.150 23 G CA 1.464 46.528 45.100 -0.061 0.000 0.776 23 G HN 0.623 nan 8.290 nan 0.000 0.542 24 A N 0.147 122.882 122.820 -0.141 0.000 1.898 24 A HA 0.117 4.420 4.320 -0.029 0.000 0.216 24 A C 2.591 180.109 177.584 -0.109 0.000 1.181 24 A CA 1.711 53.669 52.037 -0.131 0.000 0.620 24 A CB -0.557 18.326 19.000 -0.195 0.000 0.819 24 A HN 0.235 nan 8.150 nan 0.000 0.442 25 V N -0.080 119.693 119.914 -0.235 0.000 2.295 25 V HA -0.243 3.860 4.120 -0.029 0.000 0.246 25 V C 3.067 179.106 176.094 -0.091 0.000 1.049 25 V CA 1.917 64.123 62.300 -0.157 0.000 1.024 25 V CB -1.273 30.426 31.823 -0.207 0.000 0.648 25 V HN 0.611 nan 8.190 nan 0.000 0.447 26 A N 0.108 122.833 122.820 -0.158 0.000 1.883 26 A HA -0.167 4.136 4.320 -0.029 0.000 0.217 26 A C 2.439 179.850 177.584 -0.288 0.000 1.186 26 A CA 2.324 54.187 52.037 -0.290 0.000 0.624 26 A CB -0.905 17.864 19.000 -0.385 0.000 0.822 26 A HN 0.580 nan 8.150 nan 0.000 0.444 27 A N -0.691 122.013 122.820 -0.194 0.000 1.902 27 A HA -0.036 4.267 4.320 -0.029 0.000 0.217 27 A C 2.157 179.687 177.584 -0.091 0.000 1.181 27 A CA 1.787 53.736 52.037 -0.146 0.000 0.623 27 A CB -0.639 18.305 19.000 -0.094 0.000 0.818 27 A HN 0.694 nan 8.150 nan 0.000 0.443 28 L N -0.479 120.731 121.223 -0.022 0.000 2.017 28 L HA -0.128 4.195 4.340 -0.029 0.000 0.208 28 L C 2.401 179.257 176.870 -0.024 0.000 1.073 28 L CA 1.865 56.715 54.840 0.015 0.000 0.745 28 L CB -0.477 41.663 42.059 0.135 0.000 0.894 28 L HN 0.226 nan 8.230 nan 0.000 0.432 29 R N -0.420 120.056 120.500 -0.040 0.000 2.090 29 R HA -0.012 4.310 4.340 -0.029 0.000 0.228 29 R C 2.298 178.541 176.300 -0.096 0.000 1.110 29 R CA 1.348 57.414 56.100 -0.057 0.000 0.973 29 R CB -1.101 29.166 30.300 -0.055 0.000 0.869 29 R HN 0.408 nan 8.270 nan 0.000 0.440 30 L N 0.731 121.859 121.223 -0.159 0.000 1.994 30 L HA -0.189 4.134 4.340 -0.029 0.000 0.208 30 L C 2.620 179.432 176.870 -0.096 0.000 1.071 30 L CA 2.136 56.880 54.840 -0.161 0.000 0.745 30 L CB -1.049 40.857 42.059 -0.255 0.000 0.892 30 L HN 0.310 nan 8.230 nan 0.000 0.431 31 T N -3.418 111.084 114.554 -0.086 0.000 2.788 31 T HA -0.232 4.101 4.350 -0.029 0.000 0.268 31 T C 1.760 176.433 174.700 -0.045 0.000 1.044 31 T CA 1.094 63.159 62.100 -0.058 0.000 1.139 31 T CB -0.333 68.503 68.868 -0.053 0.000 0.867 31 T HN 0.357 nan 8.240 nan 0.000 0.454 32 Q N 0.925 120.698 119.800 -0.044 0.000 2.224 32 Q HA 0.169 4.492 4.340 -0.029 0.000 0.203 32 Q C 2.532 178.513 176.000 -0.031 0.000 0.970 32 Q CA 1.176 56.958 55.803 -0.035 0.000 0.865 32 Q CB -0.328 28.391 28.738 -0.031 0.000 0.922 32 Q HN 0.746 nan 8.270 nan 0.000 0.445 33 A N -0.056 122.742 122.820 -0.036 0.000 2.235 33 A HA 0.231 4.533 4.320 -0.029 0.000 0.208 33 A C 1.445 179.015 177.584 -0.024 0.000 1.172 33 A CA 0.845 52.864 52.037 -0.029 0.000 0.786 33 A CB -0.301 18.678 19.000 -0.035 0.000 0.804 33 A HN 0.457 nan 8.150 nan 0.000 0.479 34 G N -1.073 107.711 108.800 -0.027 0.000 2.132 34 G HA2 -0.205 3.738 3.960 -0.029 0.000 0.234 34 G HA3 -0.205 3.738 3.960 -0.029 0.000 0.234 34 G C 0.002 174.890 174.900 -0.019 0.000 0.989 34 G CA 0.169 45.256 45.100 -0.021 0.000 0.676 34 G HN 0.476 nan 8.290 nan 0.000 0.522 35 I N 1.833 122.387 120.570 -0.026 0.000 2.304 35 I HA 0.307 4.460 4.170 -0.029 0.000 0.291 35 I C -2.029 174.072 176.117 -0.027 0.000 1.018 35 I CA -2.448 58.840 61.300 -0.020 0.000 1.260 35 I CB 1.501 39.489 38.000 -0.019 0.000 1.390 35 I HN -0.157 nan 8.210 nan 0.000 0.475 36 P HA 0.100 nan 4.420 nan 0.000 0.267 36 P C -0.794 176.493 177.300 -0.022 0.000 1.209 36 P CA 0.076 63.164 63.100 -0.020 0.000 0.763 36 P CB 0.546 32.240 31.700 -0.011 0.000 0.816 37 T N 3.837 118.370 114.554 -0.036 0.000 2.861 37 T HA 0.342 4.675 4.350 -0.029 0.000 0.287 37 T C -0.650 174.025 174.700 -0.043 0.000 1.003 37 T CA -0.729 61.344 62.100 -0.045 0.000 0.977 37 T CB 1.128 69.946 68.868 -0.083 0.000 0.996 37 T HN 0.241 nan 8.240 nan 0.000 0.448 38 Q N 2.655 122.434 119.800 -0.036 0.000 2.325 38 Q HA 0.498 4.820 4.340 -0.029 0.000 0.262 38 Q C -0.603 175.368 176.000 -0.049 0.000 0.968 38 Q CA -0.408 55.368 55.803 -0.044 0.000 0.877 38 Q CB 2.374 31.086 28.738 -0.042 0.000 1.253 38 Q HN 0.627 nan 8.270 nan 0.000 0.448 39 I N 2.184 122.720 120.570 -0.055 0.000 2.353 39 I HA 0.305 4.458 4.170 -0.029 0.000 0.293 39 I C -0.263 175.820 176.117 -0.056 0.000 0.992 39 I CA -0.947 60.322 61.300 -0.052 0.000 1.268 39 I CB 1.633 39.605 38.000 -0.047 0.000 1.387 39 I HN 0.182 nan 8.210 nan 0.000 0.478 40 V N 5.298 125.183 119.914 -0.048 0.000 2.384 40 V HA 0.371 4.473 4.120 -0.029 0.000 0.287 40 V C -0.325 175.765 176.094 -0.007 0.000 1.020 40 V CA -0.538 61.736 62.300 -0.043 0.000 0.850 40 V CB 1.480 33.279 31.823 -0.040 0.000 0.987 40 V HN 0.666 nan 8.190 nan 0.000 0.436 41 E N 4.588 124.798 120.200 0.017 0.000 2.234 41 E HA 0.471 4.804 4.350 -0.029 0.000 0.266 41 E C 0.559 177.206 176.600 0.078 0.000 0.877 41 E CA -0.692 55.728 56.400 0.033 0.000 0.758 41 E CB 1.903 31.622 29.700 0.031 0.000 1.170 41 E HN 0.650 nan 8.360 nan 0.000 0.415 42 M N 1.977 121.611 119.600 0.057 0.000 2.319 42 M HA 0.304 4.767 4.480 -0.029 0.000 0.265 42 M C 0.978 177.405 176.300 0.212 0.000 1.068 42 M CA 1.014 56.382 55.300 0.113 0.000 1.118 42 M CB -0.018 32.613 32.600 0.051 0.000 1.395 42 M HN 0.338 nan 8.290 nan 0.000 0.435 43 G N 1.693 110.567 108.800 0.123 0.000 2.543 43 G HA2 0.503 4.446 3.960 -0.029 0.000 0.290 43 G HA3 0.503 4.446 3.960 -0.029 0.000 0.290 43 G C -0.421 174.612 174.900 0.221 0.000 1.310 43 G CA -1.027 44.257 45.100 0.308 0.000 1.025 43 G HN 0.603 nan 8.290 nan 0.000 0.502 44 R N -1.649 118.962 120.500 0.186 0.000 2.553 44 R HA 0.621 4.944 4.340 -0.029 0.000 0.263 44 R C -0.165 176.068 176.300 -0.113 0.000 1.066 44 R CA -0.491 55.561 56.100 -0.081 0.000 1.135 44 R CB 0.838 30.922 30.300 -0.360 0.000 1.148 44 R HN 0.348 nan 8.270 nan 0.000 0.558 45 S N 0.396 115.992 115.700 -0.173 0.000 2.499 45 S HA 0.152 4.604 4.470 -0.029 0.000 0.275 45 S C -1.065 173.369 174.600 -0.277 0.000 1.257 45 S CA -0.817 57.324 58.200 -0.098 0.000 1.050 45 S CB 0.076 63.236 63.200 -0.067 0.000 0.937 45 S HN 0.514 nan 8.310 nan 0.000 0.490 46 W N 4.069 125.373 121.300 0.007 0.000 1.828 46 W HA 0.312 4.969 4.660 -0.005 0.000 0.369 46 W C 0.274 176.706 176.519 -0.144 0.000 0.764 46 W CA -0.650 56.643 57.345 -0.088 0.000 1.660 46 W CB 0.243 29.675 29.460 -0.046 0.000 1.843 46 W HN 0.750 nan 8.180 nan 0.000 0.286 47 D N -0.776 119.589 120.400 -0.058 0.000 2.594 47 D HA 0.094 4.716 4.640 -0.029 0.000 0.256 47 D C -0.098 176.156 176.300 -0.077 0.000 1.393 47 D CA -0.211 53.761 54.000 -0.046 0.000 0.797 47 D CB -0.197 40.590 40.800 -0.022 0.000 1.110 47 D HN -0.129 nan 8.370 nan 0.000 0.495 48 T N 1.823 116.305 114.554 -0.119 0.000 2.840 48 T HA 0.518 4.851 4.350 -0.029 0.000 0.287 48 T C -2.770 171.870 174.700 -0.100 0.000 0.991 48 T CA -1.161 60.876 62.100 -0.106 0.000 0.964 48 T CB 2.243 71.034 68.868 -0.127 0.000 0.954 48 T HN -0.160 nan 8.240 nan 0.000 0.438 49 P HA 0.300 nan 4.420 nan 0.000 0.266 49 P C 0.561 177.835 177.300 -0.043 0.000 1.195 49 P CA -0.059 63.014 63.100 -0.046 0.000 0.768 49 P CB 0.499 32.182 31.700 -0.028 0.000 0.838 50 G N 0.515 109.300 108.800 -0.026 0.000 2.509 50 G HA2 0.222 4.164 3.960 -0.029 0.000 0.269 50 G HA3 0.222 4.164 3.960 -0.029 0.000 0.269 50 G C 1.249 176.131 174.900 -0.031 0.000 1.416 50 G CA 0.140 45.220 45.100 -0.034 0.000 1.052 50 G HN 0.482 nan 8.290 nan 0.000 0.542 51 S N 0.118 115.793 115.700 -0.042 0.000 2.374 51 S HA -0.233 4.219 4.470 -0.029 0.000 0.227 51 S C 1.564 176.155 174.600 -0.016 0.000 1.037 51 S CA 2.154 60.333 58.200 -0.034 0.000 1.024 51 S CB -0.468 62.705 63.200 -0.044 0.000 0.861 51 S HN 0.668 nan 8.310 nan 0.000 0.456 52 D N 0.542 120.938 120.400 -0.005 0.000 2.336 52 D HA 0.268 4.891 4.640 -0.029 0.000 0.229 52 D C 1.411 177.719 176.300 0.014 0.000 1.061 52 D CA 0.612 54.617 54.000 0.009 0.000 0.875 52 D CB -0.720 40.092 40.800 0.020 0.000 0.904 52 D HN 0.683 nan 8.370 nan 0.000 0.525 53 G N -0.193 108.611 108.800 0.007 0.000 2.205 53 G HA2 -0.305 3.637 3.960 -0.029 0.000 0.261 53 G HA3 -0.305 3.637 3.960 -0.029 0.000 0.261 53 G C 0.239 175.149 174.900 0.016 0.000 0.980 53 G CA 0.338 45.443 45.100 0.009 0.000 0.632 53 G HN 0.495 nan 8.290 nan 0.000 0.533 54 K N -0.542 119.875 120.400 0.028 0.000 2.166 54 K HA 0.710 5.013 4.320 -0.029 0.000 0.245 54 K C 1.354 177.969 176.600 0.024 0.000 0.967 54 K CA -0.842 55.472 56.287 0.044 0.000 0.863 54 K CB 1.635 34.185 32.500 0.082 0.000 1.107 54 K HN 0.027 nan 8.250 nan 0.000 0.436 55 I N 0.721 121.280 120.570 -0.018 0.000 2.193 55 I HA -0.111 4.042 4.170 -0.029 0.000 0.240 55 I C 0.341 176.388 176.117 -0.117 0.000 1.084 55 I CA 1.250 62.457 61.300 -0.155 0.000 1.365 55 I CB 0.100 37.868 38.000 -0.387 0.000 1.064 55 I HN 0.339 nan 8.210 nan 0.000 0.410 56 F N 0.279 120.353 119.950 0.206 0.000 2.483 56 F HA 0.360 4.879 4.527 -0.012 0.000 0.329 56 F C 0.510 176.384 175.800 0.123 0.000 1.064 56 F CA -1.636 56.457 58.000 0.155 0.000 0.986 56 F CB 0.651 39.686 39.000 0.058 0.000 1.218 56 F HN 0.071 nan 8.300 nan 0.000 0.484 57 C N 0.089 119.586 119.300 0.329 0.000 2.398 57 C HA 0.912 5.354 4.460 -0.029 0.000 0.364 57 C C 0.618 175.758 174.990 0.251 0.000 1.219 57 C CA -0.652 58.494 59.018 0.214 0.000 2.312 57 C CB 0.380 28.189 27.740 0.115 0.000 2.428 57 C HN 1.023 nan 8.230 nan 0.000 0.564 58 G N 1.496 110.416 108.800 0.199 0.000 2.547 58 G HA2 0.461 4.404 3.960 -0.029 0.000 0.291 58 G HA3 0.461 4.404 3.960 -0.029 0.000 0.291 58 G C 0.410 175.463 174.900 0.255 0.000 1.211 58 G CA -0.939 44.277 45.100 0.194 0.000 0.950 58 G HN 0.871 nan 8.290 nan 0.000 0.504 59 M N 0.386 120.107 119.600 0.202 0.000 2.419 59 M HA 0.003 4.466 4.480 -0.029 0.000 0.264 59 M C 2.916 179.288 176.300 0.121 0.000 1.082 59 M CA 0.860 56.283 55.300 0.204 0.000 1.119 59 M CB -0.596 32.059 32.600 0.093 0.000 1.398 59 M HN 0.480 nan 8.290 nan 0.000 0.453 60 L N 0.218 121.516 121.223 0.123 0.000 2.056 60 L HA -0.000 4.323 4.340 -0.029 0.000 0.207 60 L C 1.405 178.296 176.870 0.036 0.000 1.078 60 L CA 2.143 57.032 54.840 0.081 0.000 0.749 60 L CB -2.306 39.823 42.059 0.117 0.000 0.901 60 L HN 0.601 nan 8.230 nan 0.000 0.433 61 N N 1.231 119.964 118.700 0.054 0.000 2.841 61 N HA 0.551 5.274 4.740 -0.029 0.000 0.257 61 N C -2.702 172.821 175.510 0.023 0.000 1.396 61 N CA -0.828 52.237 53.050 0.026 0.000 0.823 61 N CB 0.063 38.567 38.487 0.028 0.000 1.162 61 N HN 0.609 nan 8.380 nan 0.000 0.503 62 P HA 0.375 nan 4.420 nan 0.000 0.274 62 P C -1.045 176.202 177.300 -0.088 0.000 1.237 62 P CA 0.353 63.409 63.100 -0.074 0.000 0.793 62 P CB 1.445 33.031 31.700 -0.190 0.000 0.977 63 D N -0.095 120.242 120.400 -0.105 0.000 2.846 63 D HA 0.161 4.784 4.640 -0.029 0.000 0.273 63 D C 1.098 177.341 176.300 -0.096 0.000 1.145 63 D CA -0.691 53.257 54.000 -0.086 0.000 1.091 63 D CB 0.091 40.852 40.800 -0.064 0.000 1.364 63 D HN 0.301 nan 8.370 nan 0.000 0.613 64 K N -0.250 120.091 120.400 -0.098 0.000 2.281 64 K HA -0.105 4.198 4.320 -0.029 0.000 0.203 64 K C 1.551 178.184 176.600 0.056 0.000 1.046 64 K CA 0.864 57.111 56.287 -0.067 0.000 0.938 64 K CB -0.201 32.199 32.500 -0.167 0.000 0.737 64 K HN 0.184 nan 8.250 nan 0.000 0.458 65 R N 1.323 121.851 120.500 0.047 0.000 2.285 65 R HA -0.051 4.272 4.340 -0.029 0.000 0.213 65 R C 2.462 178.899 176.300 0.228 0.000 1.068 65 R CA 1.247 57.551 56.100 0.341 0.000 1.004 65 R CB -0.191 30.327 30.300 0.364 0.000 0.873 65 R HN 0.504 nan 8.270 nan 0.000 0.467 66 S N -0.040 115.626 115.700 -0.056 0.000 2.357 66 S HA -0.002 4.450 4.470 -0.029 0.000 0.221 66 S C 0.994 175.546 174.600 -0.081 0.000 1.031 66 S CA 0.640 58.599 58.200 -0.402 0.000 0.982 66 S CB 0.153 62.697 63.200 -1.092 0.000 0.853 66 S HN -0.012 nan 8.310 nan 0.000 0.458 67 M N 0.572 120.196 119.600 0.040 0.000 2.508 67 M HA 0.321 4.784 4.480 -0.029 0.000 0.327 67 M C -0.769 175.699 176.300 0.279 0.000 1.160 67 M CA -0.957 54.448 55.300 0.176 0.000 0.980 67 M CB 1.100 33.768 32.600 0.114 0.000 1.693 67 M HN 0.545 nan 8.290 nan 0.000 0.452 68 W N 5.397 126.781 121.300 0.139 0.000 2.546 68 W HA 0.280 4.922 4.660 -0.030 0.000 0.323 68 W C -0.324 176.246 176.519 0.084 0.000 1.272 68 W CA -0.312 57.106 57.345 0.122 0.000 1.404 68 W CB 0.310 29.839 29.460 0.116 0.000 1.411 68 W HN 0.697 nan 8.180 nan 0.000 0.480 69 L N 4.512 125.499 121.223 -0.394 0.000 3.823 69 L HA -0.277 4.046 4.340 -0.029 0.000 0.525 69 L C 0.095 176.900 176.870 -0.107 0.000 1.247 69 L CA 0.782 55.407 54.840 -0.357 0.000 0.776 69 L CB -1.870 39.836 42.059 -0.588 0.000 1.443 69 L HN 0.526 nan 8.230 nan 0.000 0.831 70 A N -0.644 122.158 122.820 -0.030 0.000 2.527 70 A HA 0.627 4.930 4.320 -0.029 0.000 0.293 70 A C 0.448 178.034 177.584 0.004 0.000 1.117 70 A CA 0.019 52.062 52.037 0.010 0.000 0.723 70 A CB 1.260 20.293 19.000 0.056 0.000 1.313 70 A HN 0.381 nan 8.150 nan 0.000 0.411 71 D N -1.305 119.097 120.400 0.004 0.000 2.360 71 D HA 0.326 4.949 4.640 -0.029 0.000 0.210 71 D C 0.317 176.616 176.300 -0.001 0.000 1.047 71 D CA 0.795 54.794 54.000 -0.002 0.000 0.854 71 D CB 0.006 40.803 40.800 -0.005 0.000 0.936 71 D HN 1.023 nan 8.370 nan 0.000 0.514 72 K N -1.161 119.244 120.400 0.007 0.000 2.551 72 K HA 0.532 4.834 4.320 -0.029 0.000 0.269 72 K C -0.175 176.434 176.600 0.015 0.000 0.949 72 K CA -0.285 56.005 56.287 0.005 0.000 0.849 72 K CB 0.205 32.711 32.500 0.009 0.000 1.411 72 K HN 0.364 nan 8.250 nan 0.000 0.432 73 T N -1.218 113.337 114.554 0.000 0.000 2.856 73 T HA 0.383 4.716 4.350 -0.029 0.000 0.306 73 T C -0.452 174.294 174.700 0.078 0.000 1.062 73 T CA 0.035 62.145 62.100 0.016 0.000 1.083 73 T CB 0.581 69.435 68.868 -0.022 0.000 0.984 73 T HN 0.813 nan 8.240 nan 0.000 0.542 74 D N 0.603 121.096 120.400 0.155 0.000 2.602 74 D HA 0.495 5.117 4.640 -0.029 0.000 0.245 74 D C -0.678 175.757 176.300 0.225 0.000 1.325 74 D CA 0.001 54.112 54.000 0.185 0.000 0.952 74 D CB 1.122 42.049 40.800 0.212 0.000 1.317 74 D HN 0.987 nan 8.370 nan 0.000 0.577 75 Q N 2.942 122.814 119.800 0.121 0.000 2.394 75 Q HA 0.610 4.933 4.340 -0.029 0.000 0.273 75 Q C -2.292 173.700 176.000 -0.014 0.000 1.089 75 Q CA -1.474 54.337 55.803 0.014 0.000 0.812 75 Q CB 1.298 30.029 28.738 -0.010 0.000 1.353 75 Q HN 0.299 nan 8.270 nan 0.000 0.438 76 P HA -0.040 nan 4.420 nan 0.000 0.216 76 P C 0.047 177.426 177.300 0.131 0.000 1.150 76 P CA 0.866 63.852 63.100 -0.191 0.000 0.837 76 P CB 0.305 31.662 31.700 -0.573 0.000 0.786 77 V N -0.197 119.768 119.914 0.084 0.000 2.385 77 V HA 0.525 4.628 4.120 -0.029 0.000 0.269 77 V C 0.628 176.754 176.094 0.054 0.000 1.043 77 V CA -0.158 62.162 62.300 0.034 0.000 0.906 77 V CB 0.026 31.886 31.823 0.061 0.000 0.995 77 V HN 0.048 nan 8.190 nan 0.000 0.467 78 S N 3.276 118.997 115.700 0.036 0.000 2.473 78 S HA 0.624 5.076 4.470 -0.029 0.000 0.307 78 S C 0.497 175.133 174.600 0.061 0.000 1.094 78 S CA -0.719 57.500 58.200 0.033 0.000 1.070 78 S CB 0.386 63.605 63.200 0.032 0.000 1.019 78 S HN 0.897 nan 8.310 nan 0.000 0.480 79 N N 0.226 118.952 118.700 0.042 0.000 2.705 79 N HA -0.182 4.540 4.740 -0.029 0.000 0.255 79 N C -0.939 174.649 175.510 0.131 0.000 1.008 79 N CA 0.593 53.673 53.050 0.051 0.000 0.742 79 N CB -1.541 36.959 38.487 0.022 0.000 0.906 79 N HN 0.654 nan 8.380 nan 0.000 0.541 80 F N 1.691 121.658 119.950 0.029 0.000 2.332 80 F HA 0.456 4.966 4.527 -0.030 0.000 0.368 80 F C 0.737 176.580 175.800 0.072 0.000 1.110 80 F CA -0.680 57.342 58.000 0.036 0.000 1.087 80 F CB 0.374 39.390 39.000 0.026 0.000 1.235 80 F HN 0.252 nan 8.300 nan 0.000 0.470 81 M N 6.047 125.330 119.600 -0.529 0.000 2.460 81 M HA -0.262 4.200 4.480 -0.029 0.000 0.182 81 M C 1.227 177.438 176.300 -0.147 0.000 0.903 81 M CA 1.219 56.260 55.300 -0.432 0.000 0.555 81 M CB -1.671 30.505 32.600 -0.707 0.000 1.106 81 M HN 1.105 nan 8.290 nan 0.000 0.867 82 G N -0.015 108.748 108.800 -0.063 0.000 2.284 82 G HA2 -0.344 3.599 3.960 -0.029 0.000 0.261 82 G HA3 -0.344 3.599 3.960 -0.029 0.000 0.261 82 G C -0.138 174.798 174.900 0.060 0.000 0.997 82 G CA 0.532 45.631 45.100 -0.003 0.000 0.621 82 G HN 0.684 nan 8.290 nan 0.000 0.534 83 F N 1.425 121.355 119.950 -0.033 0.000 2.385 83 F HA 0.504 5.014 4.527 -0.029 0.000 0.336 83 F C 1.416 177.243 175.800 0.045 0.000 1.100 83 F CA 0.667 58.677 58.000 0.016 0.000 1.116 83 F CB 1.476 40.499 39.000 0.038 0.000 1.166 83 F HN 1.046 nan 8.300 nan 0.000 0.511 84 G N 3.206 111.367 108.800 -1.065 0.000 2.184 84 G HA2 -0.274 3.669 3.960 -0.029 0.000 0.264 84 G HA3 -0.274 3.669 3.960 -0.029 0.000 0.264 84 G C 0.224 174.973 174.900 -0.251 0.000 0.975 84 G CA 0.034 44.717 45.100 -0.696 0.000 0.642 84 G HN 1.505 nan 8.290 nan 0.000 0.536 85 I N 0.684 121.153 120.570 -0.169 0.000 2.742 85 I HA 0.452 4.605 4.170 -0.029 0.000 0.287 85 I C 0.668 176.746 176.117 -0.066 0.000 1.186 85 I CA 0.454 61.706 61.300 -0.079 0.000 1.417 85 I CB -0.743 37.224 38.000 -0.054 0.000 1.377 85 I HN 0.437 nan 8.210 nan 0.000 0.556 86 N N 4.533 123.213 118.700 -0.034 0.000 2.452 86 N HA 0.424 5.147 4.740 -0.029 0.000 0.266 86 N C -0.201 175.297 175.510 -0.020 0.000 1.175 86 N CA -0.195 52.845 53.050 -0.017 0.000 0.945 86 N CB 0.475 38.965 38.487 0.005 0.000 1.063 86 N HN 0.883 nan 8.380 nan 0.000 0.472 87 K N 0.048 120.432 120.400 -0.026 0.000 2.221 87 K HA 0.505 4.807 4.320 -0.029 0.000 0.243 87 K C -0.708 175.878 176.600 -0.024 0.000 0.968 87 K CA -0.928 55.343 56.287 -0.027 0.000 0.846 87 K CB 1.346 33.825 32.500 -0.035 0.000 1.141 87 K HN 0.103 nan 8.250 nan 0.000 0.434 88 S N 1.251 116.938 115.700 -0.021 0.000 2.549 88 S HA 0.339 4.791 4.470 -0.029 0.000 0.279 88 S C 0.145 174.729 174.600 -0.027 0.000 1.321 88 S CA -0.683 57.505 58.200 -0.019 0.000 1.054 88 S CB -0.404 62.787 63.200 -0.016 0.000 0.899 88 S HN 0.581 nan 8.310 nan 0.000 0.497 89 I N -0.845 119.710 120.570 -0.025 0.000 3.074 89 I HA 0.612 4.765 4.170 -0.029 0.000 0.310 89 I C -0.898 175.205 176.117 -0.022 0.000 1.153 89 I CA -1.263 60.019 61.300 -0.031 0.000 0.993 89 I CB 1.574 39.552 38.000 -0.038 0.000 1.237 89 I HN 0.207 nan 8.210 nan 0.000 0.443 90 D N 2.602 122.985 120.400 -0.027 0.000 2.414 90 D HA 0.169 4.792 4.640 -0.029 0.000 0.242 90 D C -0.135 176.174 176.300 0.015 0.000 1.129 90 D CA 0.044 54.035 54.000 -0.015 0.000 0.885 90 D CB 0.881 41.662 40.800 -0.032 0.000 1.198 90 D HN 0.346 nan 8.370 nan 0.000 0.437 91 R N 2.311 122.817 120.500 0.010 0.000 2.449 91 R HA 0.169 4.491 4.340 -0.029 0.000 0.296 91 R C -0.667 175.676 176.300 0.072 0.000 1.047 91 R CA 0.241 56.343 56.100 0.002 0.000 1.018 91 R CB 0.315 30.590 30.300 -0.042 0.000 0.962 91 R HN 0.495 nan 8.270 nan 0.000 0.428 92 Y N 0.211 120.427 120.300 -0.139 0.000 2.641 92 Y HA 0.082 4.606 4.550 -0.044 0.000 0.333 92 Y C -0.178 175.596 175.900 -0.209 0.000 1.174 92 Y CA -1.042 56.978 58.100 -0.133 0.000 1.057 92 Y CB 1.216 39.650 38.460 -0.044 0.000 1.322 92 Y HN 0.251 nan 8.280 nan 0.000 0.457 93 V N 2.515 121.913 119.914 -0.861 0.000 2.159 93 V HA 0.496 4.598 4.120 -0.029 0.000 0.296 93 V C 0.764 176.891 176.094 0.056 0.000 1.762 93 V CA 0.441 62.344 62.300 -0.661 0.000 1.708 93 V CB -1.448 30.029 31.823 -0.576 0.000 1.484 93 V HN 0.881 nan 8.190 nan 0.000 0.512 94 G N 0.331 109.345 108.800 0.356 0.000 2.651 94 G HA2 0.308 4.251 3.960 -0.029 0.000 0.260 94 G HA3 0.308 4.251 3.960 -0.029 0.000 0.260 94 G C 0.707 176.006 174.900 0.666 0.000 1.216 94 G CA 0.106 45.609 45.100 0.672 0.000 0.913 94 G HN 0.405 nan 8.290 nan 0.000 0.535 95 V N -0.294 119.830 119.914 0.350 0.000 2.788 95 V HA 0.187 4.290 4.120 -0.029 0.000 0.251 95 V C 0.753 176.954 176.094 0.178 0.000 1.068 95 V CA 0.706 63.064 62.300 0.097 0.000 1.090 95 V CB -0.287 31.252 31.823 -0.473 0.000 0.710 95 V HN 0.398 nan 8.190 nan 0.000 0.467 96 L N 1.157 122.543 121.223 0.272 0.000 2.305 96 L HA 0.554 4.877 4.340 -0.029 0.000 0.284 96 L C -0.820 176.260 176.870 0.350 0.000 1.013 96 L CA -0.275 54.744 54.840 0.298 0.000 0.819 96 L CB 1.313 43.596 42.059 0.373 0.000 1.227 96 L HN 0.092 nan 8.230 nan 0.000 0.417 97 D N 2.335 122.906 120.400 0.285 0.000 2.232 97 D HA 0.275 4.897 4.640 -0.029 0.000 0.242 97 D C -0.813 175.620 176.300 0.220 0.000 1.093 97 D CA 0.108 54.261 54.000 0.255 0.000 0.845 97 D CB 1.559 42.387 40.800 0.047 0.000 1.124 97 D HN 0.391 nan 8.370 nan 0.000 0.467 98 S N 3.558 119.355 115.700 0.162 0.000 2.512 98 S HA 0.167 4.620 4.470 -0.029 0.000 0.291 98 S C -0.295 174.257 174.600 -0.079 0.000 1.151 98 S CA -0.739 57.424 58.200 -0.062 0.000 1.120 98 S CB 0.037 63.216 63.200 -0.035 0.000 1.029 98 S HN 0.482 nan 8.310 nan 0.000 0.485 99 E N 3.364 123.510 120.200 -0.089 0.000 2.105 99 E HA 0.232 4.565 4.350 -0.029 0.000 0.285 99 E C -0.304 176.154 176.600 -0.237 0.000 1.055 99 E CA -0.623 55.693 56.400 -0.140 0.000 0.843 99 E CB 0.419 30.062 29.700 -0.094 0.000 1.067 99 E HN 0.355 nan 8.360 nan 0.000 0.398 100 R N 3.595 123.924 120.500 -0.285 0.000 2.267 100 R HA 0.298 4.620 4.340 -0.029 0.000 0.319 100 R C -1.141 174.898 176.300 -0.435 0.000 1.067 100 R CA 0.185 56.144 56.100 -0.234 0.000 0.936 100 R CB 0.192 30.408 30.300 -0.139 0.000 1.006 100 R HN 0.377 nan 8.270 nan 0.000 0.452 101 F N -0.636 119.295 119.950 -0.031 0.000 2.611 101 F HA 0.231 4.741 4.527 -0.028 0.000 0.374 101 F C 1.829 177.623 175.800 -0.010 0.000 1.110 101 F CA -0.321 57.659 58.000 -0.033 0.000 1.090 101 F CB 0.978 39.927 39.000 -0.085 0.000 1.388 101 F HN 0.573 nan 8.300 nan 0.000 0.501 102 S N -0.602 115.226 115.700 0.213 0.000 2.382 102 S HA -0.045 4.408 4.470 -0.029 0.000 0.228 102 S C 1.574 176.246 174.600 0.121 0.000 1.027 102 S CA 1.086 59.356 58.200 0.117 0.000 0.991 102 S CB -0.768 62.481 63.200 0.081 0.000 0.823 102 S HN 0.819 nan 8.310 nan 0.000 0.469 103 G N -0.015 108.888 108.800 0.171 0.000 3.228 103 G HA2 0.621 4.564 3.960 -0.029 0.000 0.245 103 G HA3 0.621 4.564 3.960 -0.029 0.000 0.245 103 G C -0.123 174.957 174.900 0.301 0.000 1.051 103 G CA -0.196 45.026 45.100 0.202 0.000 0.809 103 G HN 0.515 nan 8.290 nan 0.000 0.531 104 I N 0.123 120.844 120.570 0.252 0.000 2.800 104 I HA 0.340 4.493 4.170 -0.029 0.000 0.294 104 I C -1.621 174.595 176.117 0.165 0.000 1.538 104 I CA -1.150 60.270 61.300 0.200 0.000 1.010 104 I CB 2.108 40.187 38.000 0.133 0.000 1.381 104 I HN 0.057 nan 8.210 nan 0.000 0.462 105 K N 6.003 126.459 120.400 0.094 0.000 2.159 105 K HA 0.728 5.030 4.320 -0.029 0.000 0.266 105 K C -1.616 174.963 176.600 -0.036 0.000 0.975 105 K CA -0.781 55.501 56.287 -0.008 0.000 0.865 105 K CB 2.212 34.616 32.500 -0.159 0.000 1.087 105 K HN 0.278 nan 8.250 nan 0.000 0.446 106 V N 3.696 123.612 119.914 0.004 0.000 2.334 106 V HA 0.185 4.288 4.120 -0.029 0.000 0.281 106 V C -1.050 175.051 176.094 0.011 0.000 1.016 106 V CA -0.874 61.483 62.300 0.095 0.000 0.832 106 V CB 0.011 32.002 31.823 0.280 0.000 0.999 106 V HN 0.605 nan 8.190 nan 0.000 0.439 107 Y N 3.854 124.240 120.300 0.144 0.000 2.377 107 Y HA 0.496 5.028 4.550 -0.030 0.000 0.330 107 Y C 0.669 176.696 175.900 0.212 0.000 1.108 107 Y CA 0.119 58.322 58.100 0.172 0.000 1.308 107 Y CB 0.769 39.351 38.460 0.205 0.000 1.216 107 Y HN 0.596 nan 8.280 nan 0.000 0.518 108 Q N 1.141 121.136 119.800 0.324 0.000 2.377 108 Q HA 0.529 4.851 4.340 -0.029 0.000 0.279 108 Q C -0.409 175.685 176.000 0.157 0.000 1.049 108 Q CA -1.011 54.924 55.803 0.220 0.000 0.825 108 Q CB 2.400 31.221 28.738 0.139 0.000 1.401 108 Q HN 0.864 nan 8.270 nan 0.000 0.404 109 G N 1.405 110.274 108.800 0.115 0.000 2.444 109 G HA2 0.509 4.452 3.960 -0.029 0.000 0.268 109 G HA3 0.509 4.452 3.960 -0.029 0.000 0.268 109 G C -0.606 174.290 174.900 -0.007 0.000 1.203 109 G CA -0.378 44.757 45.100 0.058 0.000 0.835 109 G HN 0.250 nan 8.290 nan 0.000 0.543 110 R N 0.931 121.428 120.500 -0.006 0.000 2.451 110 R HA 0.683 5.006 4.340 -0.029 0.000 0.307 110 R C 0.045 176.443 176.300 0.163 0.000 0.965 110 R CA -0.124 55.919 56.100 -0.094 0.000 0.865 110 R CB 1.564 31.628 30.300 -0.393 0.000 1.174 110 R HN 1.132 nan 8.270 nan 0.000 0.455 111 G N 0.374 109.270 108.800 0.161 0.000 2.369 111 G HA2 -0.075 3.868 3.960 -0.029 0.000 0.307 111 G HA3 -0.075 3.868 3.960 -0.029 0.000 0.307 111 G C -1.374 173.658 174.900 0.220 0.000 1.327 111 G CA -1.038 44.277 45.100 0.359 0.000 0.963 111 G HN 0.212 nan 8.290 nan 0.000 0.590 112 V N 1.655 121.716 119.914 0.247 0.000 2.409 112 V HA 0.462 4.564 4.120 -0.029 0.000 0.270 112 V C 1.610 177.764 176.094 0.100 0.000 1.019 112 V CA 2.189 64.566 62.300 0.128 0.000 1.066 112 V CB 0.062 31.947 31.823 0.103 0.000 1.021 112 V HN 2.607 nan 8.190 nan 0.000 0.476 113 G N 3.292 112.093 108.800 0.002 0.000 2.296 113 G HA2 0.083 4.026 3.960 -0.029 0.000 0.188 113 G HA3 0.083 4.026 3.960 -0.029 0.000 0.188 113 G C 0.834 175.647 174.900 -0.144 0.000 1.000 113 G CA 0.111 45.156 45.100 -0.091 0.000 0.672 113 G HN 1.766 nan 8.290 nan 0.000 0.483 114 G N 0.040 108.806 108.800 -0.057 0.000 2.634 114 G HA2 0.058 4.000 3.960 -0.029 0.000 0.309 114 G HA3 0.058 4.000 3.960 -0.029 0.000 0.309 114 G C 1.811 176.694 174.900 -0.027 0.000 1.265 114 G CA 2.052 47.128 45.100 -0.041 0.000 0.998 114 G HN 1.846 nan 8.290 nan 0.000 0.551 115 G N -0.034 108.785 108.800 0.032 0.000 2.470 115 G HA2 0.086 4.029 3.960 -0.029 0.000 0.220 115 G HA3 0.086 4.029 3.960 -0.029 0.000 0.220 115 G C 2.196 177.133 174.900 0.062 0.000 1.121 115 G CA 2.314 47.479 45.100 0.108 0.000 0.766 115 G HN 1.956 nan 8.290 nan 0.000 0.553 116 S N 0.312 115.960 115.700 -0.086 0.000 2.442 116 S HA 0.008 4.461 4.470 -0.029 0.000 0.236 116 S C 2.243 176.763 174.600 -0.133 0.000 1.007 116 S CA 0.838 58.938 58.200 -0.168 0.000 0.965 116 S CB -0.287 62.628 63.200 -0.474 0.000 0.773 116 S HN 0.330 nan 8.310 nan 0.000 0.504 117 L N 1.178 122.324 121.223 -0.128 0.000 2.093 117 L HA 0.023 4.345 4.340 -0.029 0.000 0.208 117 L C 2.502 179.207 176.870 -0.274 0.000 1.085 117 L CA 1.261 55.985 54.840 -0.192 0.000 0.755 117 L CB -0.431 41.527 42.059 -0.170 0.000 0.904 117 L HN 0.503 nan 8.230 nan 0.000 0.435 118 V N -3.800 116.017 119.914 -0.162 0.000 3.605 118 V HA 0.190 4.293 4.120 -0.029 0.000 0.284 118 V C 0.664 176.695 176.094 -0.104 0.000 1.386 118 V CA -0.360 61.844 62.300 -0.160 0.000 1.053 118 V CB -0.821 30.952 31.823 -0.084 0.000 0.857 118 V HN 0.462 nan 8.190 nan 0.000 0.436 119 N N 1.678 120.363 118.700 -0.025 0.000 2.379 119 N HA 0.401 5.123 4.740 -0.029 0.000 0.260 119 N C 1.161 176.695 175.510 0.039 0.000 1.254 119 N CA 0.264 53.338 53.050 0.040 0.000 0.958 119 N CB 0.689 39.289 38.487 0.188 0.000 1.208 119 N HN 0.069 nan 8.380 nan 0.000 0.532 120 G N -2.730 106.113 108.800 0.072 0.000 2.920 120 G HA2 0.318 4.260 3.960 -0.029 0.000 0.208 120 G HA3 0.318 4.260 3.960 -0.029 0.000 0.208 120 G C 0.926 175.933 174.900 0.179 0.000 1.159 120 G CA 0.019 45.168 45.100 0.081 0.000 0.784 120 G HN 1.277 nan 8.290 nan 0.000 0.535 121 G N -0.166 108.809 108.800 0.292 0.000 2.184 121 G HA2 -0.318 3.624 3.960 -0.029 0.000 0.264 121 G HA3 -0.318 3.624 3.960 -0.029 0.000 0.264 121 G C 0.542 175.674 174.900 0.388 0.000 0.975 121 G CA 0.372 45.707 45.100 0.392 0.000 0.642 121 G HN 0.447 nan 8.290 nan 0.000 0.536 122 M N 1.089 120.815 119.600 0.208 0.000 2.251 122 M HA 0.475 4.937 4.480 -0.029 0.000 0.346 122 M C 0.567 176.643 176.300 -0.374 0.000 1.499 122 M CA 0.681 55.988 55.300 0.012 0.000 1.128 122 M CB 1.094 33.711 32.600 0.028 0.000 1.809 122 M HN 0.453 nan 8.290 nan 0.000 0.464 123 A N 5.024 127.688 122.820 -0.261 0.000 2.394 123 A HA 0.638 4.941 4.320 -0.029 0.000 0.333 123 A C -0.592 176.815 177.584 -0.295 0.000 1.397 123 A CA -0.625 51.152 52.037 -0.433 0.000 0.884 123 A CB 0.408 19.396 19.000 -0.020 0.000 1.147 123 A HN 0.619 nan 8.150 nan 0.000 0.505 124 V N 2.129 121.794 119.914 -0.415 0.000 2.540 124 V HA 0.437 4.539 4.120 -0.029 0.000 0.302 124 V C 0.285 176.164 176.094 -0.359 0.000 1.035 124 V CA -0.485 61.604 62.300 -0.352 0.000 0.873 124 V CB 1.861 33.410 31.823 -0.456 0.000 0.992 124 V HN 0.768 nan 8.190 nan 0.000 0.428 125 T N 7.335 121.682 114.554 -0.345 0.000 2.780 125 T HA 0.347 4.680 4.350 -0.029 0.000 0.294 125 T C -2.111 172.317 174.700 -0.452 0.000 0.949 125 T CA -0.683 61.107 62.100 -0.517 0.000 1.074 125 T CB 1.129 69.670 68.868 -0.545 0.000 0.910 125 T HN 0.574 nan 8.240 nan 0.000 0.501 126 P HA 0.138 nan 4.420 nan 0.000 0.270 126 P C -0.485 176.771 177.300 -0.074 0.000 1.223 126 P CA -0.515 62.466 63.100 -0.198 0.000 0.785 126 P CB 0.741 32.466 31.700 0.042 0.000 0.923 127 K N 1.523 121.909 120.400 -0.023 0.000 2.416 127 K HA 0.021 4.324 4.320 -0.029 0.000 0.283 127 K C 1.615 178.304 176.600 0.148 0.000 1.037 127 K CA 0.002 56.314 56.287 0.042 0.000 0.995 127 K CB 0.544 33.077 32.500 0.055 0.000 0.938 127 K HN 0.413 nan 8.250 nan 0.000 0.475 128 R N 2.828 123.302 120.500 -0.042 0.000 2.103 128 R HA -0.289 4.034 4.340 -0.029 0.000 0.242 128 R C 1.766 178.112 176.300 0.077 0.000 1.142 128 R CA 2.311 58.291 56.100 -0.200 0.000 0.960 128 R CB -0.138 29.714 30.300 -0.745 0.000 0.858 128 R HN 0.643 nan 8.270 nan 0.000 0.439 129 N N -0.606 118.147 118.700 0.089 0.000 2.120 129 N HA -0.235 4.487 4.740 -0.029 0.000 0.188 129 N C 1.587 177.244 175.510 0.244 0.000 1.024 129 N CA 1.515 54.651 53.050 0.143 0.000 0.852 129 N CB -0.334 38.231 38.487 0.130 0.000 1.003 129 N HN 0.306 nan 8.380 nan 0.000 0.424 130 Y N -0.125 120.278 120.300 0.172 0.000 2.200 130 Y HA -0.053 4.480 4.550 -0.029 0.000 0.290 130 Y C 1.988 177.984 175.900 0.160 0.000 1.137 130 Y CA 1.197 59.416 58.100 0.199 0.000 1.163 130 Y CB -0.921 37.702 38.460 0.272 0.000 0.988 130 Y HN 0.153 nan 8.280 nan 0.000 0.518 131 F N 1.262 121.278 119.950 0.110 0.000 2.091 131 F HA -0.246 4.263 4.527 -0.029 0.000 0.299 131 F C 2.208 178.028 175.800 0.034 0.000 1.103 131 F CA 2.402 60.445 58.000 0.072 0.000 1.228 131 F CB -0.436 38.741 39.000 0.295 0.000 0.984 131 F HN 0.106 nan 8.300 nan 0.000 0.477 132 E N -0.349 119.979 120.200 0.212 0.000 2.204 132 E HA -0.217 4.115 4.350 -0.029 0.000 0.195 132 E C 2.002 178.580 176.600 -0.038 0.000 0.990 132 E CA 1.410 57.879 56.400 0.115 0.000 0.821 132 E CB -0.169 29.621 29.700 0.151 0.000 0.750 132 E HN 0.632 nan 8.360 nan 0.000 0.477 133 E N 0.238 120.395 120.200 -0.072 0.000 2.122 133 E HA -0.079 4.254 4.350 -0.029 0.000 0.190 133 E C 2.226 178.702 176.600 -0.206 0.000 0.977 133 E CA 0.742 57.084 56.400 -0.097 0.000 0.820 133 E CB 0.055 29.747 29.700 -0.012 0.000 0.770 133 E HN 0.395 nan 8.360 nan 0.000 0.462 134 I N -2.177 118.164 120.570 -0.382 0.000 3.030 134 I HA 0.069 4.221 4.170 -0.029 0.000 0.270 134 I C 0.904 176.804 176.117 -0.362 0.000 1.211 134 I CA 0.589 61.647 61.300 -0.403 0.000 1.479 134 I CB 0.379 38.023 38.000 -0.593 0.000 1.105 134 I HN -0.123 nan 8.210 nan 0.000 0.447 135 L N 2.965 123.912 121.223 -0.460 0.000 2.678 135 L HA 0.396 4.718 4.340 -0.029 0.000 0.250 135 L C -1.697 175.002 176.870 -0.284 0.000 1.455 135 L CA -1.084 53.504 54.840 -0.421 0.000 0.823 135 L CB 0.999 42.659 42.059 -0.665 0.000 1.107 135 L HN -0.062 nan 8.230 nan 0.000 0.514 136 P HA -0.126 nan 4.420 nan 0.000 0.226 136 P C 1.293 178.563 177.300 -0.049 0.000 1.153 136 P CA 0.932 63.983 63.100 -0.081 0.000 0.777 136 P CB 0.329 31.991 31.700 -0.062 0.000 0.794 137 S N -1.378 114.275 115.700 -0.078 0.000 2.522 137 S HA 0.040 4.493 4.470 -0.029 0.000 0.227 137 S C 0.898 175.462 174.600 -0.061 0.000 0.986 137 S CA -0.104 58.055 58.200 -0.068 0.000 0.929 137 S CB -0.977 62.163 63.200 -0.099 0.000 0.769 137 S HN -0.092 nan 8.310 nan 0.000 0.529 138 V N 3.175 123.069 119.914 -0.034 0.000 2.465 138 V HA 0.272 4.375 4.120 -0.029 0.000 0.279 138 V C 0.130 176.318 176.094 0.156 0.000 1.045 138 V CA -0.863 61.463 62.300 0.044 0.000 0.938 138 V CB 1.266 33.157 31.823 0.113 0.000 0.986 138 V HN 0.333 nan 8.190 nan 0.000 0.467 139 D N 3.546 124.041 120.400 0.157 0.000 2.349 139 D HA 0.003 4.626 4.640 -0.029 0.000 0.266 139 D C 1.361 177.806 176.300 0.242 0.000 1.293 139 D CA 0.461 54.570 54.000 0.182 0.000 0.926 139 D CB 1.243 42.145 40.800 0.170 0.000 1.090 139 D HN 0.680 nan 8.370 nan 0.000 0.502 140 S N 2.889 118.761 115.700 0.286 0.000 2.453 140 S HA -0.142 4.311 4.470 -0.029 0.000 0.231 140 S C 1.424 176.213 174.600 0.314 0.000 1.005 140 S CA 0.507 58.932 58.200 0.375 0.000 0.949 140 S CB -0.223 63.240 63.200 0.439 0.000 0.774 140 S HN 0.502 nan 8.310 nan 0.000 0.510 141 N N 1.941 120.764 118.700 0.205 0.000 2.084 141 N HA -0.059 4.664 4.740 -0.029 0.000 0.190 141 N C 1.867 177.448 175.510 0.119 0.000 1.030 141 N CA 1.520 54.663 53.050 0.155 0.000 0.849 141 N CB -0.221 38.327 38.487 0.101 0.000 1.012 141 N HN 0.532 nan 8.380 nan 0.000 0.423 142 E N 0.137 120.399 120.200 0.105 0.000 2.085 142 E HA -0.174 4.159 4.350 -0.029 0.000 0.194 142 E C 1.786 178.370 176.600 -0.028 0.000 0.994 142 E CA 0.959 57.375 56.400 0.026 0.000 0.801 142 E CB 0.010 29.809 29.700 0.165 0.000 0.743 142 E HN 0.339 nan 8.360 nan 0.000 0.453 143 M N -0.387 119.245 119.600 0.054 0.000 2.086 143 M HA -0.172 4.291 4.480 -0.029 0.000 0.261 143 M C 2.041 178.213 176.300 -0.213 0.000 1.067 143 M CA 1.675 56.865 55.300 -0.183 0.000 1.116 143 M CB -1.016 31.312 32.600 -0.452 0.000 1.348 143 M HN 0.186 nan 8.290 nan 0.000 0.407 144 Y N 0.053 120.392 120.300 0.065 0.000 2.395 144 Y HA -0.033 4.500 4.550 -0.028 0.000 0.293 144 Y C 2.057 177.978 175.900 0.035 0.000 1.123 144 Y CA 1.013 59.171 58.100 0.097 0.000 1.227 144 Y CB -0.595 37.888 38.460 0.037 0.000 1.012 144 Y HN 0.432 nan 8.280 nan 0.000 0.552 145 N N -0.765 117.982 118.700 0.079 0.000 2.415 145 N HA -0.026 4.696 4.740 -0.029 0.000 0.176 145 N C 1.565 177.030 175.510 -0.075 0.000 1.042 145 N CA 0.652 53.709 53.050 0.011 0.000 0.902 145 N CB 0.256 38.741 38.487 -0.004 0.000 0.986 145 N HN 0.230 nan 8.380 nan 0.000 0.447 146 K N -0.846 119.448 120.400 -0.177 0.000 2.757 146 K HA 0.113 4.416 4.320 -0.029 0.000 0.201 146 K C 0.905 177.318 176.600 -0.312 0.000 1.495 146 K CA -0.116 55.982 56.287 -0.315 0.000 1.090 146 K CB -0.026 32.137 32.500 -0.563 0.000 1.796 146 K HN -0.118 nan 8.250 nan 0.000 0.523 147 Y N 0.271 120.497 120.300 -0.123 0.000 2.220 147 Y HA -0.027 4.505 4.550 -0.029 0.000 0.291 147 Y C 1.947 177.716 175.900 -0.219 0.000 1.129 147 Y CA 1.113 59.096 58.100 -0.195 0.000 1.161 147 Y CB -0.414 37.873 38.460 -0.289 0.000 0.997 147 Y HN 0.030 nan 8.280 nan 0.000 0.522 148 F N -0.093 119.803 119.950 -0.090 0.000 2.102 148 F HA -0.120 4.389 4.527 -0.029 0.000 0.298 148 F C -0.375 175.382 175.800 -0.072 0.000 1.105 148 F CA 1.203 59.108 58.000 -0.158 0.000 1.239 148 F CB -2.121 36.653 39.000 -0.377 0.000 0.991 148 F HN 0.048 nan 8.300 nan 0.000 0.474 149 P HA -0.183 nan 4.420 nan 0.000 0.215 149 P C 1.620 178.966 177.300 0.077 0.000 1.153 149 P CA 1.751 64.896 63.100 0.075 0.000 0.853 149 P CB -0.155 31.564 31.700 0.032 0.000 0.788 150 R N -0.026 120.514 120.500 0.067 0.000 2.083 150 R HA -0.166 4.157 4.340 -0.029 0.000 0.237 150 R C 2.058 178.449 176.300 0.151 0.000 1.137 150 R CA 1.940 58.094 56.100 0.089 0.000 0.951 150 R CB -0.921 29.441 30.300 0.104 0.000 0.851 150 R HN 0.063 nan 8.270 nan 0.000 0.434 151 A N 1.226 124.154 122.820 0.180 0.000 1.877 151 A HA -0.177 4.125 4.320 -0.029 0.000 0.216 151 A C 1.876 179.607 177.584 0.246 0.000 1.186 151 A CA 1.624 53.807 52.037 0.244 0.000 0.620 151 A CB -0.666 18.446 19.000 0.187 0.000 0.822 151 A HN 0.443 nan 8.150 nan 0.000 0.443 152 N N -0.364 118.447 118.700 0.186 0.000 2.120 152 N HA -0.114 4.609 4.740 -0.029 0.000 0.188 152 N C 1.773 177.363 175.510 0.133 0.000 1.024 152 N CA 1.980 55.124 53.050 0.156 0.000 0.852 152 N CB -0.614 37.937 38.487 0.107 0.000 1.003 152 N HN 0.504 nan 8.380 nan 0.000 0.424 153 T N 0.122 114.736 114.554 0.100 0.000 2.737 153 T HA -0.053 4.279 4.350 -0.029 0.000 0.265 153 T C 1.920 176.642 174.700 0.037 0.000 1.038 153 T CA 1.352 63.486 62.100 0.057 0.000 1.144 153 T CB -0.670 68.217 68.868 0.031 0.000 0.866 153 T HN 0.368 nan 8.240 nan 0.000 0.434 154 G N 1.345 110.172 108.800 0.044 0.000 2.442 154 G HA2 -0.135 3.808 3.960 -0.029 0.000 0.219 154 G HA3 -0.135 3.808 3.960 -0.029 0.000 0.219 154 G C 1.414 176.328 174.900 0.023 0.000 1.141 154 G CA 0.485 45.523 45.100 -0.102 0.000 0.763 154 G HN 0.456 nan 8.290 nan 0.000 0.554 155 L N 0.218 121.598 121.223 0.261 0.000 2.395 155 L HA 0.209 4.531 4.340 -0.029 0.000 0.218 155 L C 1.989 178.951 176.870 0.153 0.000 1.130 155 L CA 0.506 55.519 54.840 0.288 0.000 0.826 155 L CB -0.175 42.104 42.059 0.367 0.000 0.941 155 L HN 0.391 nan 8.230 nan 0.000 0.451 156 G N 0.463 109.323 108.800 0.100 0.000 2.204 156 G HA2 -0.226 3.717 3.960 -0.029 0.000 0.244 156 G HA3 -0.226 3.717 3.960 -0.029 0.000 0.244 156 G C 0.117 175.067 174.900 0.084 0.000 1.062 156 G CA -0.028 45.108 45.100 0.059 0.000 0.798 156 G HN 0.067 nan 8.290 nan 0.000 0.496 157 V N 0.718 120.703 119.914 0.119 0.000 2.763 157 V HA 0.431 4.534 4.120 -0.029 0.000 0.306 157 V C 0.744 176.908 176.094 0.118 0.000 1.059 157 V CA 0.880 63.260 62.300 0.134 0.000 1.138 157 V CB 0.932 32.836 31.823 0.135 0.000 0.940 157 V HN 0.963 nan 8.190 nan 0.000 0.489 158 N N 2.846 121.642 118.700 0.160 0.000 2.732 158 N HA 0.457 5.180 4.740 -0.029 0.000 0.259 158 N C -1.389 174.301 175.510 0.299 0.000 1.402 158 N CA -1.054 52.110 53.050 0.190 0.000 0.829 158 N CB 1.804 40.398 38.487 0.179 0.000 1.495 158 N HN 0.488 nan 8.380 nan 0.000 0.511 159 N N 0.228 119.064 118.700 0.227 0.000 2.319 159 N HA 0.386 5.109 4.740 -0.029 0.000 0.305 159 N C -1.085 174.378 175.510 -0.077 0.000 1.103 159 N CA -0.532 52.574 53.050 0.092 0.000 0.815 159 N CB 2.444 40.912 38.487 -0.031 0.000 1.288 159 N HN 0.550 nan 8.380 nan 0.000 0.493 160 I N 0.728 120.959 120.570 -0.564 0.000 2.696 160 I HA -0.051 4.102 4.170 -0.029 0.000 0.284 160 I C 0.369 176.250 176.117 -0.392 0.000 1.129 160 I CA -0.080 60.728 61.300 -0.820 0.000 1.410 160 I CB 0.551 37.893 38.000 -1.096 0.000 1.399 160 I HN 0.417 nan 8.210 nan 0.000 0.579 161 D N 6.222 126.522 120.400 -0.166 0.000 2.363 161 D HA -0.008 4.614 4.640 -0.029 0.000 0.263 161 D C 0.718 176.998 176.300 -0.032 0.000 1.258 161 D CA 0.364 54.333 54.000 -0.052 0.000 0.907 161 D CB 1.172 42.014 40.800 0.070 0.000 1.107 161 D HN 0.573 nan 8.370 nan 0.000 0.495 162 Q N 2.668 122.343 119.800 -0.207 0.000 2.167 162 Q HA -0.133 4.190 4.340 -0.029 0.000 0.202 162 Q C 1.826 177.861 176.000 0.059 0.000 0.970 162 Q CA 1.369 57.022 55.803 -0.250 0.000 0.855 162 Q CB 0.112 28.574 28.738 -0.460 0.000 0.911 162 Q HN 0.657 nan 8.270 nan 0.000 0.438 163 A N 0.050 122.916 122.820 0.077 0.000 1.898 163 A HA -0.184 4.119 4.320 -0.029 0.000 0.216 163 A C 1.690 179.379 177.584 0.175 0.000 1.181 163 A CA 1.019 53.126 52.037 0.116 0.000 0.620 163 A CB -0.920 18.137 19.000 0.095 0.000 0.819 163 A HN 0.634 nan 8.150 nan 0.000 0.442 164 W N -0.164 121.168 121.300 0.054 0.000 2.358 164 W HA -0.188 4.455 4.660 -0.029 0.000 0.303 164 W C 1.804 178.399 176.519 0.126 0.000 1.208 164 W CA 1.757 59.152 57.345 0.084 0.000 1.274 164 W CB -0.523 28.987 29.460 0.083 0.000 1.138 164 W HN 0.368 nan 8.180 nan 0.000 0.515 165 F N 1.925 121.900 119.950 0.041 0.000 2.120 165 F HA -0.276 4.233 4.527 -0.029 0.000 0.300 165 F C 2.216 177.934 175.800 -0.137 0.000 1.095 165 F CA 2.478 60.404 58.000 -0.122 0.000 1.249 165 F CB -0.503 38.467 39.000 -0.050 0.000 0.995 165 F HN -0.177 nan 8.300 nan 0.000 0.480 166 E N 0.121 120.320 120.200 -0.002 0.000 2.150 166 E HA -0.153 4.180 4.350 -0.029 0.000 0.193 166 E C 2.419 178.895 176.600 -0.206 0.000 0.985 166 E CA 1.463 57.806 56.400 -0.095 0.000 0.814 166 E CB -0.601 29.138 29.700 0.066 0.000 0.752 166 E HN 0.583 nan 8.360 nan 0.000 0.466 167 S N -0.513 115.061 115.700 -0.211 0.000 2.470 167 S HA 0.022 4.475 4.470 -0.029 0.000 0.222 167 S C 1.359 175.782 174.600 -0.294 0.000 1.024 167 S CA 0.114 58.193 58.200 -0.201 0.000 0.931 167 S CB -0.029 63.105 63.200 -0.110 0.000 0.791 167 S HN 0.046 nan 8.310 nan 0.000 0.513 168 T N 2.732 116.984 114.554 -0.503 0.000 2.901 168 T HA 0.128 4.460 4.350 -0.029 0.000 0.301 168 T C 1.263 175.774 174.700 -0.316 0.000 1.012 168 T CA -0.049 61.765 62.100 -0.477 0.000 1.135 168 T CB 0.867 69.168 68.868 -0.946 0.000 0.936 168 T HN 0.582 nan 8.240 nan 0.000 0.539 169 E N 3.226 123.270 120.200 -0.260 0.000 2.268 169 E HA -0.148 4.185 4.350 -0.029 0.000 0.195 169 E C 1.100 177.474 176.600 -0.376 0.000 0.995 169 E CA 0.939 57.135 56.400 -0.340 0.000 0.836 169 E CB -0.249 29.201 29.700 -0.416 0.000 0.763 169 E HN 0.861 nan 8.360 nan 0.000 0.491 170 W N -0.108 121.072 121.300 -0.199 0.000 2.525 170 W HA -0.046 4.598 4.660 -0.028 0.000 0.259 170 W C 0.757 177.076 176.519 -0.333 0.000 1.253 170 W CA 0.329 57.544 57.345 -0.216 0.000 1.262 170 W CB -0.059 29.300 29.460 -0.167 0.000 1.122 170 W HN 0.112 nan 8.180 nan 0.000 0.607 171 Y N -0.086 120.187 120.300 -0.046 0.000 2.696 171 Y HA 0.192 4.725 4.550 -0.029 0.000 0.260 171 Y C 1.914 177.522 175.900 -0.487 0.000 1.165 171 Y CA -0.626 57.299 58.100 -0.292 0.000 1.189 171 Y CB -0.472 37.688 38.460 -0.500 0.000 1.180 171 Y HN -0.140 nan 8.280 nan 0.000 0.538 172 K N 0.724 121.010 120.400 -0.189 0.000 2.103 172 K HA -0.231 4.072 4.320 -0.029 0.000 0.207 172 K C 1.808 178.325 176.600 -0.139 0.000 1.048 172 K CA 2.274 58.450 56.287 -0.185 0.000 0.930 172 K CB -0.343 32.071 32.500 -0.145 0.000 0.716 172 K HN 0.434 nan 8.250 nan 0.000 0.444 173 F N -0.162 119.724 119.950 -0.106 0.000 2.161 173 F HA -0.058 4.452 4.527 -0.028 0.000 0.300 173 F C 1.944 177.736 175.800 -0.013 0.000 1.089 173 F CA 0.905 58.855 58.000 -0.083 0.000 1.282 173 F CB -0.948 37.988 39.000 -0.108 0.000 1.010 173 F HN -0.029 nan 8.300 nan 0.000 0.485 174 A N 1.137 123.354 122.820 -1.005 0.000 1.929 174 A HA -0.050 4.253 4.320 -0.029 0.000 0.216 174 A C 2.376 179.867 177.584 -0.154 0.000 1.176 174 A CA 1.190 52.898 52.037 -0.548 0.000 0.628 174 A CB -0.700 18.062 19.000 -0.396 0.000 0.816 174 A HN 0.457 nan 8.150 nan 0.000 0.444 175 R N -0.803 119.582 120.500 -0.193 0.000 2.081 175 R HA -0.085 4.238 4.340 -0.029 0.000 0.235 175 R C 2.211 178.490 176.300 -0.035 0.000 1.131 175 R CA 1.799 57.846 56.100 -0.088 0.000 0.960 175 R CB -0.799 29.392 30.300 -0.181 0.000 0.856 175 R HN 0.493 nan 8.270 nan 0.000 0.436 176 T N 0.021 114.547 114.554 -0.047 0.000 2.746 176 T HA -0.103 4.230 4.350 -0.029 0.000 0.267 176 T C 1.906 176.628 174.700 0.037 0.000 1.039 176 T CA 1.505 63.607 62.100 0.004 0.000 1.142 176 T CB -0.453 68.416 68.868 0.001 0.000 0.866 176 T HN 0.533 nan 8.240 nan 0.000 0.444 177 G N 1.141 109.958 108.800 0.029 0.000 2.422 177 G HA2 -0.229 3.714 3.960 -0.029 0.000 0.218 177 G HA3 -0.229 3.714 3.960 -0.029 0.000 0.218 177 G C 1.560 176.526 174.900 0.109 0.000 1.146 177 G CA 0.708 45.863 45.100 0.092 0.000 0.769 177 G HN 0.426 nan 8.290 nan 0.000 0.547 178 R N 0.677 121.207 120.500 0.049 0.000 2.066 178 R HA -0.037 4.286 4.340 -0.029 0.000 0.232 178 R C 2.465 178.800 176.300 0.059 0.000 1.131 178 R CA 1.723 57.842 56.100 0.033 0.000 0.955 178 R CB -0.338 29.962 30.300 0.000 0.000 0.851 178 R HN 0.354 nan 8.270 nan 0.000 0.432 179 K N 0.088 120.525 120.400 0.062 0.000 2.009 179 K HA -0.155 4.148 4.320 -0.029 0.000 0.210 179 K C 1.930 178.585 176.600 0.092 0.000 1.049 179 K CA 2.204 58.534 56.287 0.071 0.000 0.929 179 K CB -0.268 32.275 32.500 0.072 0.000 0.714 179 K HN 0.403 nan 8.250 nan 0.000 0.440 180 T N -1.832 112.788 114.554 0.110 0.000 2.951 180 T HA 0.068 4.400 4.350 -0.029 0.000 0.268 180 T C 2.007 176.801 174.700 0.156 0.000 1.073 180 T CA 0.826 63.004 62.100 0.129 0.000 1.134 180 T CB -0.178 68.768 68.868 0.130 0.000 0.884 180 T HN 0.282 nan 8.240 nan 0.000 0.479 181 A N 1.760 124.680 122.820 0.166 0.000 1.873 181 A HA -0.069 4.234 4.320 -0.029 0.000 0.215 181 A C 2.497 180.202 177.584 0.202 0.000 1.186 181 A CA 1.437 53.600 52.037 0.209 0.000 0.616 181 A CB -0.795 18.294 19.000 0.148 0.000 0.823 181 A HN 0.602 nan 8.150 nan 0.000 0.442 182 Q N -0.710 119.159 119.800 0.115 0.000 2.124 182 Q HA -0.126 4.197 4.340 -0.029 0.000 0.202 182 Q C 2.242 178.266 176.000 0.040 0.000 0.977 182 Q CA 1.244 57.086 55.803 0.064 0.000 0.850 182 Q CB -0.175 28.588 28.738 0.043 0.000 0.901 182 Q HN 0.585 nan 8.270 nan 0.000 0.429 183 R N -0.147 120.389 120.500 0.060 0.000 2.193 183 R HA -0.037 4.286 4.340 -0.029 0.000 0.229 183 R C 1.557 177.868 176.300 0.020 0.000 1.110 183 R CA 0.909 57.036 56.100 0.045 0.000 0.988 183 R CB 0.030 30.373 30.300 0.072 0.000 0.871 183 R HN -0.004 nan 8.270 nan 0.000 0.458 184 S N -0.881 114.839 115.700 0.033 0.000 2.597 184 S HA 0.168 4.620 4.470 -0.029 0.000 0.224 184 S C 0.929 175.330 174.600 -0.333 0.000 0.955 184 S CA 0.502 58.673 58.200 -0.048 0.000 0.933 184 S CB 1.159 64.444 63.200 0.141 0.000 0.788 184 S HN 0.652 nan 8.310 nan 0.000 0.488 185 G N 1.052 109.706 108.800 -0.243 0.000 2.157 185 G HA2 -0.248 3.694 3.960 -0.029 0.000 0.248 185 G HA3 -0.248 3.694 3.960 -0.029 0.000 0.248 185 G C -0.052 174.608 174.900 -0.400 0.000 0.979 185 G CA -0.306 44.599 45.100 -0.326 0.000 0.650 185 G HN 0.432 nan 8.290 nan 0.000 0.529 186 F N 1.631 121.553 119.950 -0.047 0.000 2.375 186 F HA 0.563 5.073 4.527 -0.028 0.000 0.333 186 F C 1.230 176.996 175.800 -0.056 0.000 1.104 186 F CA -0.103 57.858 58.000 -0.065 0.000 1.149 186 F CB 1.165 40.107 39.000 -0.097 0.000 1.190 186 F HN -0.075 nan 8.300 nan 0.000 0.533 187 T N 1.427 116.063 114.554 0.136 0.000 2.856 187 T HA 0.441 4.773 4.350 -0.029 0.000 0.292 187 T C 0.167 174.875 174.700 0.012 0.000 0.980 187 T CA -0.612 61.519 62.100 0.052 0.000 1.091 187 T CB 0.632 69.527 68.868 0.045 0.000 0.936 187 T HN 0.702 nan 8.240 nan 0.000 0.503 188 T N -0.427 114.110 114.554 -0.029 0.000 2.940 188 T HA 0.848 5.181 4.350 -0.029 0.000 0.288 188 T C -0.712 173.916 174.700 -0.121 0.000 1.033 188 T CA -1.059 60.979 62.100 -0.102 0.000 1.033 188 T CB 1.864 70.656 68.868 -0.127 0.000 1.079 188 T HN 0.765 nan 8.240 nan 0.000 0.496 189 A N 1.269 123.986 122.820 -0.172 0.000 2.547 189 A HA 0.683 4.986 4.320 -0.029 0.000 0.297 189 A C -1.018 176.441 177.584 -0.208 0.000 1.056 189 A CA -0.958 51.013 52.037 -0.111 0.000 0.688 189 A CB 0.852 19.877 19.000 0.042 0.000 1.282 189 A HN 0.710 nan 8.150 nan 0.000 0.400 190 F N 0.821 120.704 119.950 -0.110 0.000 2.506 190 F HA 0.424 4.934 4.527 -0.029 0.000 0.351 190 F C 0.592 176.361 175.800 -0.051 0.000 1.136 190 F CA 0.514 58.414 58.000 -0.167 0.000 1.298 190 F CB 1.192 40.040 39.000 -0.253 0.000 1.145 190 F HN 0.271 nan 8.300 nan 0.000 0.593 191 V N 3.934 123.942 119.914 0.155 0.000 2.487 191 V HA 0.363 4.466 4.120 -0.029 0.000 0.298 191 V C -2.183 174.005 176.094 0.156 0.000 1.028 191 V CA -2.075 60.312 62.300 0.145 0.000 0.860 191 V CB 1.620 33.546 31.823 0.171 0.000 0.991 191 V HN 0.528 nan 8.190 nan 0.000 0.427 192 P HA 0.258 nan 4.420 nan 0.000 0.272 192 P C -0.646 176.788 177.300 0.223 0.000 1.240 192 P CA -0.250 62.952 63.100 0.171 0.000 0.791 192 P CB 0.614 32.371 31.700 0.095 0.000 0.978 193 N N -0.401 118.487 118.700 0.312 0.000 2.591 193 N HA 0.166 4.889 4.740 -0.029 0.000 0.263 193 N C 0.147 175.770 175.510 0.187 0.000 1.308 193 N CA -0.465 52.749 53.050 0.273 0.000 0.837 193 N CB 2.080 40.773 38.487 0.343 0.000 1.548 193 N HN 0.095 nan 8.380 nan 0.000 0.493 194 V N -0.221 119.810 119.914 0.195 0.000 3.649 194 V HA 0.276 4.379 4.120 -0.029 0.000 0.275 194 V C 0.594 176.679 176.094 -0.015 0.000 1.281 194 V CA 0.234 62.603 62.300 0.116 0.000 1.143 194 V CB -1.209 30.710 31.823 0.159 0.000 0.892 194 V HN 0.550 nan 8.190 nan 0.000 0.441 195 Y N 2.465 122.632 120.300 -0.222 0.000 2.442 195 Y HA 0.359 4.892 4.550 -0.029 0.000 0.330 195 Y C 0.604 176.184 175.900 -0.533 0.000 1.129 195 Y CA -0.591 57.294 58.100 -0.359 0.000 1.365 195 Y CB 0.618 38.836 38.460 -0.402 0.000 1.233 195 Y HN 0.263 nan 8.280 nan 0.000 0.529 196 D N 5.401 125.537 120.400 -0.440 0.000 2.346 196 D HA -0.064 4.559 4.640 -0.029 0.000 0.267 196 D C 0.322 176.614 176.300 -0.014 0.000 1.320 196 D CA 0.433 54.305 54.000 -0.214 0.000 0.951 196 D CB -0.066 40.605 40.800 -0.216 0.000 1.079 196 D HN 0.525 nan 8.370 nan 0.000 0.509 197 F N 1.945 122.003 119.950 0.180 0.000 2.365 197 F HA -0.052 4.459 4.527 -0.027 0.000 0.300 197 F C 2.248 178.012 175.800 -0.060 0.000 1.090 197 F CA 0.461 58.528 58.000 0.111 0.000 1.408 197 F CB 0.012 39.054 39.000 0.070 0.000 1.060 197 F HN 0.387 nan 8.300 nan 0.000 0.534 198 E N -0.829 119.440 120.200 0.114 0.000 2.106 198 E HA -0.239 4.094 4.350 -0.029 0.000 0.192 198 E C 2.066 178.658 176.600 -0.012 0.000 0.984 198 E CA 1.005 57.403 56.400 -0.003 0.000 0.806 198 E CB -0.786 28.922 29.700 0.013 0.000 0.750 198 E HN 0.521 nan 8.360 nan 0.000 0.458 199 Y N 0.880 121.146 120.300 -0.056 0.000 2.224 199 Y HA -0.145 4.388 4.550 -0.029 0.000 0.289 199 Y C 2.447 178.339 175.900 -0.013 0.000 1.146 199 Y CA 1.683 59.751 58.100 -0.054 0.000 1.182 199 Y CB -0.125 38.271 38.460 -0.107 0.000 0.983 199 Y HN -0.032 nan 8.280 nan 0.000 0.524 200 M N 0.058 119.769 119.600 0.185 0.000 2.159 200 M HA -0.250 4.213 4.480 -0.029 0.000 0.263 200 M C 1.939 178.119 176.300 -0.201 0.000 1.063 200 M CA 1.852 57.221 55.300 0.114 0.000 1.110 200 M CB -0.115 32.659 32.600 0.291 0.000 1.374 200 M HN 0.179 nan 8.290 nan 0.000 0.411 201 K N -0.041 120.083 120.400 -0.461 0.000 2.063 201 K HA -0.160 4.143 4.320 -0.029 0.000 0.208 201 K C 1.919 178.400 176.600 -0.200 0.000 1.048 201 K CA 1.169 57.128 56.287 -0.547 0.000 0.928 201 K CB -0.108 32.014 32.500 -0.629 0.000 0.713 201 K HN 0.250 nan 8.250 nan 0.000 0.442 202 K N 1.239 121.497 120.400 -0.238 0.000 2.097 202 K HA -0.122 4.181 4.320 -0.029 0.000 0.205 202 K C 1.916 178.383 176.600 -0.221 0.000 1.050 202 K CA 1.264 57.418 56.287 -0.222 0.000 0.938 202 K CB -0.148 32.161 32.500 -0.318 0.000 0.718 202 K HN 0.314 nan 8.250 nan 0.000 0.442 203 E N 0.694 120.716 120.200 -0.297 0.000 2.058 203 E HA -0.167 4.165 4.350 -0.029 0.000 0.194 203 E C 2.000 178.533 176.600 -0.112 0.000 0.997 203 E CA 1.286 57.553 56.400 -0.222 0.000 0.801 203 E CB -0.127 29.455 29.700 -0.197 0.000 0.746 203 E HN 0.305 nan 8.360 nan 0.000 0.450 204 A N 1.151 123.951 122.820 -0.033 0.000 1.972 204 A HA -0.059 4.243 4.320 -0.029 0.000 0.219 204 A C 2.259 179.965 177.584 0.204 0.000 1.169 204 A CA 1.499 53.632 52.037 0.160 0.000 0.635 204 A CB -0.388 18.902 19.000 0.483 0.000 0.810 204 A HN 0.279 nan 8.150 nan 0.000 0.446 205 A N -1.710 121.180 122.820 0.117 0.000 2.235 205 A HA 0.392 4.694 4.320 -0.029 0.000 0.208 205 A C 1.825 179.444 177.584 0.058 0.000 1.172 205 A CA 1.217 53.310 52.037 0.094 0.000 0.786 205 A CB -0.994 18.038 19.000 0.053 0.000 0.804 205 A HN 1.876 nan 8.150 nan 0.000 0.479 206 G N -1.123 107.700 108.800 0.039 0.000 2.143 206 G HA2 -0.326 3.617 3.960 -0.029 0.000 0.248 206 G HA3 -0.326 3.617 3.960 -0.029 0.000 0.248 206 G C 0.622 175.521 174.900 -0.003 0.000 0.991 206 G CA 0.711 45.829 45.100 0.030 0.000 0.689 206 G HN 0.592 nan 8.290 nan 0.000 0.522 207 Q N -1.066 118.711 119.800 -0.039 0.000 2.402 207 Q HA 0.403 4.726 4.340 -0.029 0.000 0.206 207 Q C 1.187 177.142 176.000 -0.075 0.000 0.919 207 Q CA 1.142 56.915 55.803 -0.050 0.000 0.923 207 Q CB 0.891 29.595 28.738 -0.057 0.000 1.048 207 Q HN 1.057 nan 8.270 nan 0.000 0.515 208 V N -3.912 115.924 119.914 -0.130 0.000 3.130 208 V HA 0.475 4.578 4.120 -0.029 0.000 0.310 208 V C -0.156 175.904 176.094 -0.057 0.000 1.158 208 V CA -1.182 61.040 62.300 -0.130 0.000 1.029 208 V CB 1.692 33.278 31.823 -0.394 0.000 1.057 208 V HN -0.176 nan 8.190 nan 0.000 0.436 209 T N 2.577 117.171 114.554 0.067 0.000 2.867 209 T HA 0.176 4.509 4.350 -0.029 0.000 0.297 209 T C 0.149 174.939 174.700 0.150 0.000 0.989 209 T CA 0.200 62.368 62.100 0.112 0.000 1.159 209 T CB -0.141 68.814 68.868 0.144 0.000 0.928 209 T HN 0.702 nan 8.240 nan 0.000 0.538 210 K N 2.225 122.679 120.400 0.090 0.000 2.298 210 K HA 0.304 4.606 4.320 -0.029 0.000 0.280 210 K C 0.967 177.647 176.600 0.134 0.000 1.032 210 K CA -0.349 55.983 56.287 0.076 0.000 0.958 210 K CB 1.009 33.506 32.500 -0.006 0.000 0.978 210 K HN 0.544 nan 8.250 nan 0.000 0.472 211 S N 1.397 117.207 115.700 0.184 0.000 3.829 211 S HA 0.086 4.539 4.470 -0.029 0.000 0.201 211 S C 1.737 176.415 174.600 0.129 0.000 1.005 211 S CA 0.409 58.717 58.200 0.181 0.000 0.935 211 S CB -0.265 63.072 63.200 0.228 0.000 1.181 211 S HN 0.762 nan 8.310 nan 0.000 0.622 212 G N 1.728 110.639 108.800 0.185 0.000 2.448 212 G HA2 0.035 3.977 3.960 -0.029 0.000 0.219 212 G HA3 0.035 3.977 3.960 -0.029 0.000 0.219 212 G C 0.985 175.789 174.900 -0.160 0.000 1.127 212 G CA 0.604 45.643 45.100 -0.102 0.000 0.766 212 G HN 0.508 nan 8.290 nan 0.000 0.552 213 L N 0.637 121.733 121.223 -0.213 0.000 2.700 213 L HA 0.318 4.641 4.340 -0.029 0.000 0.234 213 L C 1.654 178.357 176.870 -0.279 0.000 1.156 213 L CA 0.231 54.743 54.840 -0.548 0.000 0.946 213 L CB 0.572 41.982 42.059 -1.081 0.000 1.216 213 L HN 0.244 nan 8.230 nan 0.000 0.493 214 G N -1.163 107.599 108.800 -0.064 0.000 4.100 214 G HA2 0.379 4.322 3.960 -0.029 0.000 0.294 214 G HA3 0.379 4.322 3.960 -0.029 0.000 0.294 214 G C 1.009 175.951 174.900 0.071 0.000 1.040 214 G CA 0.231 45.353 45.100 0.036 0.000 0.829 214 G HN 0.282 nan 8.290 nan 0.000 0.505 215 G N 0.115 108.951 108.800 0.060 0.000 2.160 215 G HA2 -0.238 3.705 3.960 -0.029 0.000 0.251 215 G HA3 -0.238 3.705 3.960 -0.029 0.000 0.251 215 G C -0.077 174.862 174.900 0.065 0.000 1.008 215 G CA 0.302 45.449 45.100 0.078 0.000 0.724 215 G HN 0.561 nan 8.290 nan 0.000 0.514 216 E N -1.279 118.943 120.200 0.037 0.000 2.199 216 E HA 0.698 5.031 4.350 -0.029 0.000 0.269 216 E C 0.355 176.930 176.600 -0.041 0.000 0.899 216 E CA -0.231 56.179 56.400 0.018 0.000 0.772 216 E CB 2.671 32.404 29.700 0.055 0.000 1.155 216 E HN 0.486 nan 8.360 nan 0.000 0.408 217 V N 3.267 123.111 119.914 -0.117 0.000 4.945 217 V HA -0.052 4.051 4.120 -0.029 0.000 0.130 217 V C 0.809 176.749 176.094 -0.256 0.000 1.286 217 V CA 0.458 62.664 62.300 -0.157 0.000 0.949 217 V CB -0.322 31.428 31.823 -0.121 0.000 1.082 217 V HN 0.715 nan 8.190 nan 0.000 0.653 218 I N -0.987 119.364 120.570 -0.364 0.000 3.111 218 I HA 0.053 4.206 4.170 -0.029 0.000 0.272 218 I C 1.463 177.306 176.117 -0.457 0.000 1.268 218 I CA 1.563 62.595 61.300 -0.446 0.000 1.467 218 I CB -0.327 37.349 38.000 -0.540 0.000 1.087 218 I HN 0.465 nan 8.210 nan 0.000 0.467 219 Y N 2.529 122.737 120.300 -0.154 0.000 2.658 219 Y HA 0.647 5.181 4.550 -0.028 0.000 0.276 219 Y C 1.078 176.743 175.900 -0.390 0.000 1.167 219 Y CA -0.747 57.250 58.100 -0.172 0.000 1.230 219 Y CB -0.126 38.306 38.460 -0.048 0.000 1.144 219 Y HN 0.333 nan 8.280 nan 0.000 0.529 220 G N 0.699 109.180 108.800 -0.532 0.000 2.570 220 G HA2 -0.144 3.799 3.960 -0.029 0.000 0.686 220 G HA3 -0.144 3.799 3.960 -0.029 0.000 0.686 220 G C -1.249 173.203 174.900 -0.747 0.000 1.257 220 G CA -1.254 43.071 45.100 -1.292 0.000 0.846 220 G HN 0.245 nan 8.290 nan 0.000 0.627 221 N N 0.596 118.887 118.700 -0.681 0.000 2.399 221 N HA 0.403 5.125 4.740 -0.029 0.000 0.280 221 N C 0.971 176.542 175.510 0.102 0.000 1.008 221 N CA -0.993 51.970 53.050 -0.145 0.000 0.894 221 N CB 1.296 39.750 38.487 -0.054 0.000 1.273 221 N HN 0.463 nan 8.380 nan 0.000 0.486 222 N N 0.938 119.785 118.700 0.245 0.000 2.453 222 N HA -0.002 4.721 4.740 -0.029 0.000 0.183 222 N C -0.262 175.303 175.510 0.092 0.000 1.041 222 N CA 0.527 53.740 53.050 0.271 0.000 0.900 222 N CB 0.239 38.860 38.487 0.223 0.000 0.961 222 N HN 0.563 nan 8.380 nan 0.000 0.443 223 A N -2.505 120.306 122.820 -0.015 0.000 2.599 223 A HA 0.598 4.901 4.320 -0.029 0.000 0.290 223 A C 0.879 178.157 177.584 -0.509 0.000 1.101 223 A CA 0.060 51.935 52.037 -0.269 0.000 0.674 223 A CB 0.811 19.659 19.000 -0.253 0.000 1.277 223 A HN 0.159 nan 8.150 nan 0.000 0.419 224 G N 0.034 108.248 108.800 -0.978 0.000 2.708 224 G HA2 -0.269 3.673 3.960 -0.029 0.000 0.229 224 G HA3 -0.269 3.673 3.960 -0.029 0.000 0.229 224 G C 0.583 174.717 174.900 -1.278 0.000 1.236 224 G CA 1.016 45.293 45.100 -1.372 0.000 0.749 224 G HN 1.076 nan 8.290 nan 0.000 0.515 225 K N 1.827 121.750 120.400 -0.796 0.000 2.312 225 K HA 0.422 4.724 4.320 -0.029 0.000 0.287 225 K C 0.127 176.579 176.600 -0.247 0.000 1.062 225 K CA -0.371 55.692 56.287 -0.373 0.000 0.934 225 K CB 0.248 32.708 32.500 -0.067 0.000 1.027 225 K HN 0.223 nan 8.250 nan 0.000 0.478 226 K N 3.325 123.615 120.400 -0.184 0.000 2.155 226 K HA 0.046 4.349 4.320 -0.029 0.000 0.240 226 K C -0.113 176.438 176.600 -0.082 0.000 1.193 226 K CA -0.265 55.950 56.287 -0.120 0.000 1.104 226 K CB 0.152 32.599 32.500 -0.087 0.000 1.558 226 K HN 0.640 nan 8.250 nan 0.000 0.313 227 S N 0.830 116.476 115.700 -0.091 0.000 2.608 227 S HA 0.133 4.586 4.470 -0.029 0.000 0.261 227 S C 1.421 175.961 174.600 -0.101 0.000 1.314 227 S CA -0.730 57.406 58.200 -0.106 0.000 0.992 227 S CB 0.726 63.879 63.200 -0.079 0.000 0.935 227 S HN 0.442 nan 8.310 nan 0.000 0.564 228 L N 0.851 121.972 121.223 -0.170 0.000 2.191 228 L HA -0.123 4.200 4.340 -0.029 0.000 0.212 228 L C 2.283 179.122 176.870 -0.052 0.000 1.103 228 L CA 1.424 56.178 54.840 -0.143 0.000 0.769 228 L CB -0.781 41.092 42.059 -0.310 0.000 0.908 228 L HN 0.818 nan 8.230 nan 0.000 0.438 229 D N 0.163 120.541 120.400 -0.036 0.000 2.310 229 D HA -0.200 4.423 4.640 -0.029 0.000 0.212 229 D C 1.540 177.836 176.300 -0.007 0.000 0.965 229 D CA 1.038 55.038 54.000 -0.001 0.000 0.879 229 D CB -0.116 40.709 40.800 0.040 0.000 0.921 229 D HN 0.367 nan 8.370 nan 0.000 0.510 230 K N -0.093 120.295 120.400 -0.020 0.000 2.352 230 K HA 0.064 4.367 4.320 -0.029 0.000 0.194 230 K C 1.729 178.306 176.600 -0.039 0.000 1.038 230 K CA 0.950 57.218 56.287 -0.033 0.000 1.023 230 K CB 0.648 33.118 32.500 -0.051 0.000 0.840 230 K HN 0.331 nan 8.250 nan 0.000 0.519 231 T N -2.266 112.275 114.554 -0.023 0.000 3.066 231 T HA 0.035 4.367 4.350 -0.029 0.000 0.176 231 T C 1.646 176.318 174.700 -0.047 0.000 0.826 231 T CA -0.201 61.877 62.100 -0.037 0.000 1.280 231 T CB -0.844 68.028 68.868 0.006 0.000 2.214 231 T HN -0.078 nan 8.240 nan 0.000 0.399 232 Y N 1.957 122.219 120.300 -0.062 0.000 2.114 232 Y HA 0.049 4.581 4.550 -0.030 0.000 0.282 232 Y C 2.561 178.421 175.900 -0.067 0.000 1.165 232 Y CA 1.520 59.584 58.100 -0.060 0.000 1.148 232 Y CB -0.686 37.733 38.460 -0.070 0.000 0.972 232 Y HN 0.193 nan 8.280 nan 0.000 0.504 233 L N -1.358 119.916 121.223 0.085 0.000 2.156 233 L HA -0.175 4.147 4.340 -0.029 0.000 0.208 233 L C 2.622 179.489 176.870 -0.004 0.000 1.095 233 L CA 0.842 55.695 54.840 0.021 0.000 0.770 233 L CB -0.784 41.273 42.059 -0.003 0.000 0.914 233 L HN 0.209 nan 8.230 nan 0.000 0.439 234 A N -0.548 122.264 122.820 -0.014 0.000 1.898 234 A HA -0.196 4.106 4.320 -0.029 0.000 0.216 234 A C 2.276 179.836 177.584 -0.039 0.000 1.181 234 A CA 1.187 53.208 52.037 -0.028 0.000 0.620 234 A CB -0.313 18.666 19.000 -0.034 0.000 0.819 234 A HN 0.354 nan 8.150 nan 0.000 0.442 235 Q N -0.422 119.345 119.800 -0.055 0.000 2.079 235 Q HA -0.098 4.225 4.340 -0.029 0.000 0.200 235 Q C 2.431 178.402 176.000 -0.049 0.000 0.974 235 Q CA 1.595 57.356 55.803 -0.069 0.000 0.840 235 Q CB -0.758 27.907 28.738 -0.122 0.000 0.898 235 Q HN 0.653 nan 8.270 nan 0.000 0.430 236 A N 1.138 123.940 122.820 -0.031 0.000 1.902 236 A HA -0.066 4.236 4.320 -0.029 0.000 0.217 236 A C 2.322 179.887 177.584 -0.031 0.000 1.181 236 A CA 1.892 53.913 52.037 -0.026 0.000 0.623 236 A CB -0.660 18.332 19.000 -0.014 0.000 0.818 236 A HN 0.359 nan 8.150 nan 0.000 0.443 237 A N -0.297 122.506 122.820 -0.028 0.000 2.015 237 A HA 0.229 4.532 4.320 -0.029 0.000 0.219 237 A C 2.373 179.940 177.584 -0.029 0.000 1.163 237 A CA 1.719 53.739 52.037 -0.028 0.000 0.646 237 A CB -0.805 18.180 19.000 -0.025 0.000 0.806 237 A HN 1.051 nan 8.150 nan 0.000 0.448 238 A N -0.064 122.737 122.820 -0.032 0.000 2.070 238 A HA -0.064 4.238 4.320 -0.029 0.000 0.220 238 A C 2.304 179.869 177.584 -0.030 0.000 1.159 238 A CA 2.152 54.170 52.037 -0.032 0.000 0.656 238 A CB -1.209 17.768 19.000 -0.037 0.000 0.800 238 A HN 0.758 nan 8.150 nan 0.000 0.453 239 T N -4.030 110.505 114.554 -0.032 0.000 2.995 239 T HA 0.283 4.615 4.350 -0.029 0.000 0.269 239 T C 1.601 176.285 174.700 -0.027 0.000 1.091 239 T CA 1.267 63.349 62.100 -0.030 0.000 1.128 239 T CB -0.415 68.434 68.868 -0.032 0.000 0.891 239 T HN 1.682 nan 8.240 nan 0.000 0.492 240 G N 1.494 110.278 108.800 -0.027 0.000 2.159 240 G HA2 -0.267 3.676 3.960 -0.029 0.000 0.256 240 G HA3 -0.267 3.676 3.960 -0.029 0.000 0.256 240 G C 0.602 175.487 174.900 -0.025 0.000 0.977 240 G CA 0.427 45.512 45.100 -0.024 0.000 0.652 240 G HN 0.594 nan 8.290 nan 0.000 0.531 241 K N -0.961 119.422 120.400 -0.028 0.000 2.414 241 K HA 0.426 4.729 4.320 -0.029 0.000 0.204 241 K C 0.161 176.740 176.600 -0.034 0.000 1.026 241 K CA -0.371 55.899 56.287 -0.029 0.000 1.108 241 K CB 0.851 33.334 32.500 -0.029 0.000 0.855 241 K HN 0.290 nan 8.250 nan 0.000 0.517 242 L N 0.966 122.168 121.223 -0.035 0.000 2.307 242 L HA 0.340 4.663 4.340 -0.029 0.000 0.284 242 L C -0.883 175.965 176.870 -0.037 0.000 1.023 242 L CA 0.176 54.992 54.840 -0.039 0.000 0.810 242 L CB 1.864 43.900 42.059 -0.039 0.000 1.231 242 L HN -0.143 nan 8.230 nan 0.000 0.423 243 T N 6.276 120.805 114.554 -0.041 0.000 2.807 243 T HA 0.596 4.929 4.350 -0.029 0.000 0.279 243 T C -0.320 174.350 174.700 -0.050 0.000 0.993 243 T CA -0.162 61.911 62.100 -0.044 0.000 0.970 243 T CB 0.871 69.711 68.868 -0.047 0.000 0.950 243 T HN 0.400 nan 8.240 nan 0.000 0.441 244 I N 2.943 123.485 120.570 -0.048 0.000 2.355 244 I HA 0.303 4.455 4.170 -0.029 0.000 0.288 244 I C 0.137 176.216 176.117 -0.064 0.000 0.999 244 I CA -0.632 60.639 61.300 -0.049 0.000 1.163 244 I CB 1.602 39.583 38.000 -0.031 0.000 1.316 244 I HN 0.476 nan 8.210 nan 0.000 0.454 245 T N 4.376 118.873 114.554 -0.094 0.000 2.743 245 T HA 0.351 4.683 4.350 -0.029 0.000 0.292 245 T C 0.328 174.984 174.700 -0.074 0.000 0.972 245 T CA -0.535 61.471 62.100 -0.156 0.000 0.967 245 T CB 0.941 69.612 68.868 -0.328 0.000 0.926 245 T HN 0.716 nan 8.240 nan 0.000 0.459 246 T N 0.612 115.173 114.554 0.012 0.000 2.936 246 T HA 0.612 4.945 4.350 -0.029 0.000 0.282 246 T C 0.671 175.507 174.700 0.226 0.000 1.003 246 T CA -1.067 61.086 62.100 0.088 0.000 1.005 246 T CB 0.470 69.362 68.868 0.038 0.000 1.097 246 T HN 0.597 nan 8.240 nan 0.000 0.532 247 L N -0.326 121.007 121.223 0.183 0.000 3.843 247 L HA -0.166 4.157 4.340 -0.029 0.000 0.411 247 L C -0.834 176.122 176.870 0.143 0.000 1.205 247 L CA 0.491 55.426 54.840 0.158 0.000 0.945 247 L CB -2.320 39.772 42.059 0.056 0.000 1.929 247 L HN 0.802 nan 8.230 nan 0.000 0.934 248 H N -0.400 118.701 119.070 0.051 0.000 2.727 248 H HA 0.476 5.013 4.556 -0.032 0.000 0.330 248 H C 0.152 175.508 175.328 0.047 0.000 0.986 248 H CA -0.559 55.512 56.048 0.039 0.000 1.251 248 H CB 1.252 31.024 29.762 0.017 0.000 1.493 248 H HN 0.101 nan 8.280 nan 0.000 0.515 249 R N 3.957 124.535 120.500 0.131 0.000 2.207 249 R HA 0.352 4.675 4.340 -0.029 0.000 0.334 249 R C -1.052 175.297 176.300 0.083 0.000 1.013 249 R CA -0.633 55.530 56.100 0.105 0.000 0.858 249 R CB 0.527 30.892 30.300 0.109 0.000 1.094 249 R HN 0.383 nan 8.270 nan 0.000 0.457 250 V N 4.915 124.870 119.914 0.067 0.000 2.521 250 V HA 0.020 4.123 4.120 -0.029 0.000 0.286 250 V C 1.390 177.514 176.094 0.049 0.000 1.034 250 V CA 0.520 62.849 62.300 0.048 0.000 1.045 250 V CB 1.259 33.096 31.823 0.023 0.000 0.974 250 V HN 1.029 nan 8.190 nan 0.000 0.480 251 T N 1.156 115.732 114.554 0.037 0.000 2.955 251 T HA 0.295 4.627 4.350 -0.029 0.000 0.251 251 T C 0.353 175.059 174.700 0.010 0.000 1.002 251 T CA -0.144 61.976 62.100 0.033 0.000 0.970 251 T CB 0.366 69.252 68.868 0.030 0.000 1.091 251 T HN 0.475 nan 8.240 nan 0.000 0.495 252 K N 0.578 120.969 120.400 -0.015 0.000 2.543 252 K HA 0.617 4.920 4.320 -0.029 0.000 0.255 252 K C -2.297 174.272 176.600 -0.052 0.000 0.934 252 K CA -0.684 55.558 56.287 -0.074 0.000 0.810 252 K CB 2.804 35.204 32.500 -0.168 0.000 1.315 252 K HN 0.007 nan 8.250 nan 0.000 0.433 253 V N 2.174 122.065 119.914 -0.038 0.000 2.577 253 V HA 0.875 4.978 4.120 -0.029 0.000 0.303 253 V C -0.997 175.095 176.094 -0.002 0.000 1.042 253 V CA -0.595 61.712 62.300 0.012 0.000 0.872 253 V CB 1.421 33.309 31.823 0.108 0.000 0.998 253 V HN 0.929 nan 8.190 nan 0.000 0.423 254 A N 6.036 128.884 122.820 0.047 0.000 2.606 254 A HA 0.973 5.275 4.320 -0.029 0.000 0.293 254 A C -3.240 174.428 177.584 0.140 0.000 1.082 254 A CA -1.742 50.337 52.037 0.070 0.000 0.685 254 A CB 2.189 21.193 19.000 0.008 0.000 1.284 254 A HN 0.576 nan 8.150 nan 0.000 0.408 255 P HA 0.350 nan 4.420 nan 0.000 0.264 255 P C -0.068 177.179 177.300 -0.087 0.000 1.193 255 P CA 0.475 63.529 63.100 -0.075 0.000 0.763 255 P CB 0.836 32.542 31.700 0.011 0.000 0.810 256 A N 3.176 125.891 122.820 -0.174 0.000 2.257 256 A HA 0.558 4.861 4.320 -0.029 0.000 0.289 256 A C 0.207 177.737 177.584 -0.089 0.000 1.095 256 A CA -0.233 51.746 52.037 -0.098 0.000 0.836 256 A CB -0.174 18.771 19.000 -0.092 0.000 1.111 256 A HN 0.564 nan 8.150 nan 0.000 0.497 257 T N -1.620 112.902 114.554 -0.053 0.000 2.832 257 T HA 0.504 4.837 4.350 -0.029 0.000 0.296 257 T C 1.132 175.803 174.700 -0.049 0.000 0.968 257 T CA 0.388 62.463 62.100 -0.043 0.000 1.107 257 T CB 0.952 69.806 68.868 -0.023 0.000 0.916 257 T HN 2.383 nan 8.240 nan 0.000 0.517 258 G N 2.488 111.258 108.800 -0.049 0.000 2.454 258 G HA2 -0.121 3.821 3.960 -0.029 0.000 0.225 258 G HA3 -0.121 3.821 3.960 -0.029 0.000 0.225 258 G C 0.298 175.162 174.900 -0.060 0.000 1.138 258 G CA 0.334 45.407 45.100 -0.044 0.000 0.667 258 G HN 2.372 nan 8.290 nan 0.000 0.512 259 S N -1.877 113.769 115.700 -0.091 0.000 2.712 259 S HA 0.646 5.099 4.470 -0.029 0.000 0.279 259 S C 0.783 175.277 174.600 -0.176 0.000 1.025 259 S CA 0.705 58.833 58.200 -0.120 0.000 0.861 259 S CB 1.125 64.288 63.200 -0.062 0.000 1.091 259 S HN 2.808 nan 8.310 nan 0.000 0.457 260 G N 0.421 109.063 108.800 -0.264 0.000 2.693 260 G HA2 0.101 4.044 3.960 -0.029 0.000 0.226 260 G HA3 0.101 4.044 3.960 -0.029 0.000 0.226 260 G C -1.395 173.131 174.900 -0.623 0.000 1.354 260 G CA -0.066 44.873 45.100 -0.268 0.000 0.873 260 G HN 1.625 nan 8.290 nan 0.000 0.562 261 Y N -0.239 120.059 120.300 -0.002 0.000 2.457 261 Y HA 0.616 5.149 4.550 -0.029 0.000 0.343 261 Y C 0.567 176.452 175.900 -0.025 0.000 0.994 261 Y CA -0.428 57.663 58.100 -0.015 0.000 1.031 261 Y CB 2.452 40.895 38.460 -0.029 0.000 1.246 261 Y HN 0.627 nan 8.280 nan 0.000 0.449 262 S N 2.193 117.942 115.700 0.081 0.000 2.499 262 S HA 0.475 4.927 4.470 -0.029 0.000 0.275 262 S C -0.517 174.103 174.600 0.033 0.000 1.257 262 S CA -0.689 57.532 58.200 0.035 0.000 1.050 262 S CB 0.541 63.743 63.200 0.002 0.000 0.937 262 S HN 0.359 nan 8.310 nan 0.000 0.490 263 V N 4.253 124.177 119.914 0.017 0.000 2.334 263 V HA 0.322 4.425 4.120 -0.029 0.000 0.281 263 V C 0.225 176.317 176.094 -0.004 0.000 1.016 263 V CA -0.659 61.639 62.300 -0.003 0.000 0.832 263 V CB 1.355 33.167 31.823 -0.018 0.000 0.999 263 V HN 0.861 nan 8.190 nan 0.000 0.439 264 T N 7.615 122.161 114.554 -0.013 0.000 2.806 264 T HA 0.677 5.010 4.350 -0.029 0.000 0.290 264 T C -0.125 174.585 174.700 0.017 0.000 0.966 264 T CA -0.296 61.801 62.100 -0.004 0.000 1.060 264 T CB 0.780 69.631 68.868 -0.028 0.000 0.927 264 T HN 0.738 nan 8.240 nan 0.000 0.485 265 M N 1.123 120.748 119.600 0.041 0.000 2.501 265 M HA 0.640 5.103 4.480 -0.029 0.000 0.293 265 M C -1.238 175.089 176.300 0.046 0.000 1.192 265 M CA -0.931 54.410 55.300 0.067 0.000 0.886 265 M CB 2.431 35.109 32.600 0.131 0.000 1.710 265 M HN 0.291 nan 8.290 nan 0.000 0.457 266 E N 2.319 122.532 120.200 0.022 0.000 2.146 266 E HA 0.242 4.574 4.350 -0.029 0.000 0.282 266 E C -1.159 175.363 176.600 -0.129 0.000 0.989 266 E CA -0.443 55.939 56.400 -0.030 0.000 0.799 266 E CB 2.043 31.741 29.700 -0.004 0.000 1.088 266 E HN 0.597 nan 8.360 nan 0.000 0.397 267 Q N 4.450 124.093 119.800 -0.262 0.000 2.288 267 Q HA 0.329 4.651 4.340 -0.029 0.000 0.258 267 Q C -0.664 175.195 176.000 -0.235 0.000 0.957 267 Q CA -0.366 55.140 55.803 -0.495 0.000 0.919 267 Q CB 0.540 28.929 28.738 -0.582 0.000 1.185 267 Q HN 0.571 nan 8.270 nan 0.000 0.408 268 I N 0.408 120.868 120.570 -0.184 0.000 2.693 268 I HA 0.545 4.697 4.170 -0.029 0.000 0.303 268 I C -0.509 175.542 176.117 -0.111 0.000 1.025 268 I CA -1.262 59.972 61.300 -0.109 0.000 1.086 268 I CB 1.666 39.629 38.000 -0.061 0.000 1.268 268 I HN 0.578 nan 8.210 nan 0.000 0.440 269 D N 2.543 122.880 120.400 -0.105 0.000 2.478 269 D HA 0.120 4.743 4.640 -0.029 0.000 0.269 269 D C 0.438 176.649 176.300 -0.149 0.000 1.232 269 D CA -0.380 53.557 54.000 -0.104 0.000 1.059 269 D CB 0.509 41.262 40.800 -0.078 0.000 1.104 269 D HN 0.679 nan 8.370 nan 0.000 0.566 270 E N -1.389 118.719 120.200 -0.153 0.000 2.472 270 E HA -0.135 4.198 4.350 -0.029 0.000 0.200 270 E C 0.923 177.362 176.600 -0.268 0.000 1.046 270 E CA 0.628 56.870 56.400 -0.264 0.000 0.871 270 E CB -0.000 29.585 29.700 -0.192 0.000 0.806 270 E HN 0.338 nan 8.360 nan 0.000 0.533 271 Q N -0.936 118.771 119.800 -0.156 0.000 2.319 271 Q HA 0.155 4.477 4.340 -0.029 0.000 0.202 271 Q C 0.961 176.848 176.000 -0.187 0.000 0.896 271 Q CA 0.535 56.262 55.803 -0.128 0.000 0.942 271 Q CB 1.174 29.876 28.738 -0.060 0.000 1.083 271 Q HN 0.331 nan 8.270 nan 0.000 0.510 272 G N 0.331 108.992 108.800 -0.232 0.000 2.157 272 G HA2 -0.247 3.696 3.960 -0.029 0.000 0.248 272 G HA3 -0.247 3.696 3.960 -0.029 0.000 0.248 272 G C -0.203 174.622 174.900 -0.125 0.000 0.979 272 G CA -0.183 44.781 45.100 -0.227 0.000 0.650 272 G HN 0.278 nan 8.290 nan 0.000 0.529 273 N N 0.516 119.156 118.700 -0.101 0.000 2.470 273 N HA 0.333 5.056 4.740 -0.029 0.000 0.268 273 N C 0.584 176.055 175.510 -0.064 0.000 1.136 273 N CA -0.060 52.949 53.050 -0.068 0.000 0.961 273 N CB 1.760 40.212 38.487 -0.058 0.000 1.067 273 N HN 0.093 nan 8.380 nan 0.000 0.468 274 V N 2.970 122.855 119.914 -0.048 0.000 2.450 274 V HA -0.033 4.069 4.120 -0.029 0.000 0.281 274 V C 1.696 177.759 176.094 -0.051 0.000 1.019 274 V CA -0.015 62.255 62.300 -0.049 0.000 1.062 274 V CB 0.539 32.344 31.823 -0.030 0.000 0.979 274 V HN 0.577 nan 8.190 nan 0.000 0.477 275 V N 2.053 121.927 119.914 -0.066 0.000 3.431 275 V HA 0.732 4.834 4.120 -0.029 0.000 0.253 275 V C 0.664 176.728 176.094 -0.051 0.000 1.184 275 V CA 0.765 63.032 62.300 -0.056 0.000 1.104 275 V CB -0.074 31.712 31.823 -0.061 0.000 0.799 275 V HN 0.933 nan 8.190 nan 0.000 0.462 276 A N -0.701 122.081 122.820 -0.064 0.000 2.601 276 A HA 0.758 5.061 4.320 -0.029 0.000 0.291 276 A C -0.595 176.962 177.584 -0.046 0.000 1.075 276 A CA -0.208 51.801 52.037 -0.046 0.000 0.671 276 A CB 1.406 20.383 19.000 -0.039 0.000 1.277 276 A HN 0.131 nan 8.150 nan 0.000 0.417 277 T N 1.452 115.995 114.554 -0.019 0.000 2.848 277 T HA 0.598 4.931 4.350 -0.029 0.000 0.285 277 T C -0.668 174.040 174.700 0.013 0.000 0.995 277 T CA -0.370 61.727 62.100 -0.005 0.000 0.970 277 T CB 1.192 70.059 68.868 -0.001 0.000 0.976 277 T HN 0.593 nan 8.240 nan 0.000 0.441 278 K N 1.513 121.933 120.400 0.034 0.000 2.385 278 K HA 0.813 5.115 4.320 -0.029 0.000 0.248 278 K C -1.350 175.271 176.600 0.036 0.000 0.955 278 K CA -0.963 55.352 56.287 0.046 0.000 0.816 278 K CB 2.597 35.150 32.500 0.089 0.000 1.250 278 K HN 0.255 nan 8.250 nan 0.000 0.434 279 V N 2.258 122.186 119.914 0.024 0.000 2.531 279 V HA 0.394 4.497 4.120 -0.029 0.000 0.301 279 V C -0.585 175.517 176.094 0.013 0.000 1.034 279 V CA -0.870 61.438 62.300 0.014 0.000 0.865 279 V CB 1.612 33.437 31.823 0.004 0.000 0.995 279 V HN 0.624 nan 8.190 nan 0.000 0.424 280 V N 1.890 121.811 119.914 0.011 0.000 2.919 280 V HA 0.827 4.929 4.120 -0.029 0.000 0.316 280 V C -0.193 175.908 176.094 0.012 0.000 1.077 280 V CA -0.361 61.944 62.300 0.008 0.000 0.977 280 V CB 2.282 34.106 31.823 0.001 0.000 1.039 280 V HN 0.743 nan 8.190 nan 0.000 0.441 281 T N 3.004 117.566 114.554 0.013 0.000 2.794 281 T HA 0.835 5.168 4.350 -0.029 0.000 0.280 281 T C -0.129 174.593 174.700 0.035 0.000 0.987 281 T CA 0.121 62.234 62.100 0.022 0.000 0.993 281 T CB 1.299 70.171 68.868 0.007 0.000 0.939 281 T HN 1.439 nan 8.240 nan 0.000 0.449 282 A N 2.081 124.941 122.820 0.066 0.000 2.386 282 A HA 0.621 4.923 4.320 -0.029 0.000 0.311 282 A C 0.550 178.215 177.584 0.135 0.000 1.068 282 A CA -0.706 51.381 52.037 0.084 0.000 0.743 282 A CB 1.065 20.107 19.000 0.070 0.000 1.258 282 A HN 0.719 nan 8.150 nan 0.000 0.429 283 D N 0.660 121.132 120.400 0.120 0.000 2.123 283 D HA 0.004 4.627 4.640 -0.029 0.000 0.200 283 D C 0.336 176.764 176.300 0.213 0.000 0.976 283 D CA 1.401 55.486 54.000 0.142 0.000 0.831 283 D CB 0.239 41.103 40.800 0.107 0.000 0.974 283 D HN 0.550 nan 8.370 nan 0.000 0.469 284 R N -0.275 120.333 120.500 0.180 0.000 2.628 284 R HA 0.575 4.898 4.340 -0.029 0.000 0.288 284 R C -1.244 175.084 176.300 0.047 0.000 0.980 284 R CA -0.586 55.596 56.100 0.136 0.000 0.891 284 R CB 3.113 33.552 30.300 0.233 0.000 1.188 284 R HN -0.236 nan 8.270 nan 0.000 0.450 285 V N 3.663 123.471 119.914 -0.177 0.000 2.487 285 V HA 0.488 4.591 4.120 -0.029 0.000 0.298 285 V C -1.107 174.747 176.094 -0.401 0.000 1.028 285 V CA -0.726 61.415 62.300 -0.264 0.000 0.860 285 V CB 1.599 33.147 31.823 -0.458 0.000 0.991 285 V HN 0.549 nan 8.190 nan 0.000 0.427 286 F N 4.204 124.063 119.950 -0.152 0.000 2.375 286 F HA 0.572 5.081 4.527 -0.029 0.000 0.361 286 F C -0.106 175.606 175.800 -0.146 0.000 1.117 286 F CA -0.697 57.286 58.000 -0.028 0.000 1.037 286 F CB 1.082 40.075 39.000 -0.012 0.000 1.192 286 F HN 0.314 nan 8.300 nan 0.000 0.452 287 F N 2.758 122.778 119.950 0.116 0.000 2.471 287 F HA 0.437 4.947 4.527 -0.028 0.000 0.365 287 F C 0.779 176.629 175.800 0.083 0.000 1.095 287 F CA -0.129 57.907 58.000 0.060 0.000 1.174 287 F CB 0.848 39.848 39.000 -0.000 0.000 1.105 287 F HN 0.592 nan 8.300 nan 0.000 0.535 288 A N 2.893 125.824 122.820 0.186 0.000 2.676 288 A HA 0.599 4.901 4.320 -0.029 0.000 0.258 288 A C 1.043 178.684 177.584 0.096 0.000 0.898 288 A CA 0.154 52.269 52.037 0.130 0.000 1.087 288 A CB -0.282 18.768 19.000 0.084 0.000 1.214 288 A HN 0.718 nan 8.150 nan 0.000 0.474 289 A N -0.217 122.674 122.820 0.117 0.000 2.238 289 A HA 0.519 4.822 4.320 -0.029 0.000 0.208 289 A C 1.350 178.979 177.584 0.075 0.000 1.177 289 A CA 0.970 53.055 52.037 0.080 0.000 0.804 289 A CB -0.728 18.327 19.000 0.092 0.000 0.823 289 A HN 2.256 nan 8.150 nan 0.000 0.482 290 G N -1.578 107.280 108.800 0.097 0.000 2.707 290 G HA2 -0.014 3.929 3.960 -0.029 0.000 0.686 290 G HA3 -0.014 3.929 3.960 -0.029 0.000 0.686 290 G C 0.695 175.669 174.900 0.123 0.000 1.315 290 G CA 0.222 45.392 45.100 0.117 0.000 0.832 290 G HN 0.952 nan 8.290 nan 0.000 0.573 291 S N -1.147 114.658 115.700 0.176 0.000 2.372 291 S HA -0.167 4.286 4.470 -0.029 0.000 0.227 291 S C 2.529 177.247 174.600 0.197 0.000 1.044 291 S CA 3.056 61.399 58.200 0.238 0.000 1.050 291 S CB -0.310 63.105 63.200 0.357 0.000 0.901 291 S HN 1.391 nan 8.310 nan 0.000 0.447 292 V N 1.160 121.193 119.914 0.198 0.000 2.346 292 V HA 0.057 4.160 4.120 -0.029 0.000 0.244 292 V C 2.821 178.840 176.094 -0.125 0.000 1.037 292 V CA 1.692 64.011 62.300 0.033 0.000 1.029 292 V CB -1.559 30.400 31.823 0.227 0.000 0.663 292 V HN 0.619 nan 8.190 nan 0.000 0.454 293 G N -0.291 108.506 108.800 -0.006 0.000 2.418 293 G HA2 -0.238 3.704 3.960 -0.029 0.000 0.217 293 G HA3 -0.238 3.704 3.960 -0.029 0.000 0.217 293 G C 1.708 176.588 174.900 -0.033 0.000 1.158 293 G CA 1.658 46.752 45.100 -0.010 0.000 0.771 293 G HN 0.463 nan 8.290 nan 0.000 0.545 294 T N 1.017 115.560 114.554 -0.019 0.000 2.812 294 T HA -0.054 4.278 4.350 -0.029 0.000 0.264 294 T C 2.873 177.462 174.700 -0.185 0.000 1.042 294 T CA 1.410 63.496 62.100 -0.024 0.000 1.140 294 T CB -0.246 68.642 68.868 0.032 0.000 0.870 294 T HN 0.247 nan 8.240 nan 0.000 0.445 295 S N 1.247 116.777 115.700 -0.282 0.000 2.359 295 S HA -0.097 4.356 4.470 -0.029 0.000 0.224 295 S C 2.079 176.390 174.600 -0.482 0.000 1.035 295 S CA 1.101 59.026 58.200 -0.458 0.000 1.018 295 S CB -0.195 62.495 63.200 -0.849 0.000 0.876 295 S HN 0.492 nan 8.310 nan 0.000 0.448 296 K N 0.829 120.931 120.400 -0.497 0.000 2.063 296 K HA -0.034 4.269 4.320 -0.029 0.000 0.208 296 K C 2.112 178.651 176.600 -0.101 0.000 1.048 296 K CA 0.989 57.130 56.287 -0.244 0.000 0.928 296 K CB -0.413 32.020 32.500 -0.112 0.000 0.713 296 K HN 0.285 nan 8.250 nan 0.000 0.442 297 L N 0.948 122.116 121.223 -0.092 0.000 1.989 297 L HA -0.224 4.099 4.340 -0.029 0.000 0.211 297 L C 2.380 179.181 176.870 -0.116 0.000 1.071 297 L CA 1.286 56.101 54.840 -0.042 0.000 0.749 297 L CB -0.303 41.787 42.059 0.052 0.000 0.890 297 L HN 0.213 nan 8.230 nan 0.000 0.431 298 L N -1.496 119.589 121.223 -0.230 0.000 2.093 298 L HA -0.176 4.147 4.340 -0.029 0.000 0.208 298 L C 2.463 179.234 176.870 -0.164 0.000 1.085 298 L CA 0.634 55.309 54.840 -0.276 0.000 0.755 298 L CB -0.454 41.377 42.059 -0.381 0.000 0.904 298 L HN 0.076 nan 8.230 nan 0.000 0.435 299 V N -0.718 119.125 119.914 -0.117 0.000 2.343 299 V HA -0.267 3.836 4.120 -0.029 0.000 0.247 299 V C 2.585 178.636 176.094 -0.071 0.000 1.051 299 V CA 2.014 64.290 62.300 -0.040 0.000 1.036 299 V CB -0.265 31.582 31.823 0.039 0.000 0.654 299 V HN 0.382 nan 8.190 nan 0.000 0.451 300 S N -0.556 115.099 115.700 -0.076 0.000 2.356 300 S HA -0.175 4.278 4.470 -0.029 0.000 0.223 300 S C 1.995 176.429 174.600 -0.277 0.000 1.032 300 S CA 1.494 59.551 58.200 -0.238 0.000 1.005 300 S CB -0.324 62.852 63.200 -0.040 0.000 0.867 300 S HN 0.362 nan 8.310 nan 0.000 0.449 301 M N 1.452 120.974 119.600 -0.130 0.000 2.159 301 M HA -0.026 4.436 4.480 -0.029 0.000 0.263 301 M C 2.068 178.302 176.300 -0.109 0.000 1.063 301 M CA 1.407 56.672 55.300 -0.058 0.000 1.110 301 M CB -1.132 31.430 32.600 -0.064 0.000 1.374 301 M HN 0.266 nan 8.290 nan 0.000 0.411 302 K N 0.143 120.462 120.400 -0.134 0.000 2.025 302 K HA -0.045 4.258 4.320 -0.029 0.000 0.207 302 K C 1.955 178.468 176.600 -0.145 0.000 1.049 302 K CA 1.480 57.704 56.287 -0.105 0.000 0.933 302 K CB -0.060 32.400 32.500 -0.068 0.000 0.714 302 K HN 0.200 nan 8.250 nan 0.000 0.438 303 A N 0.767 123.455 122.820 -0.219 0.000 1.969 303 A HA -0.142 4.161 4.320 -0.029 0.000 0.218 303 A C 1.698 179.077 177.584 -0.342 0.000 1.169 303 A CA 1.262 53.143 52.037 -0.259 0.000 0.635 303 A CB -0.302 18.514 19.000 -0.307 0.000 0.810 303 A HN 0.493 nan 8.150 nan 0.000 0.445 304 Q N -1.472 118.063 119.800 -0.441 0.000 2.403 304 Q HA 0.288 4.610 4.340 -0.029 0.000 0.203 304 Q C 0.977 176.674 176.000 -0.504 0.000 0.932 304 Q CA 0.302 55.853 55.803 -0.421 0.000 0.945 304 Q CB 0.171 28.694 28.738 -0.358 0.000 1.045 304 Q HN 0.828 nan 8.270 nan 0.000 0.511 305 G N 0.591 109.182 108.800 -0.349 0.000 2.143 305 G HA2 -0.280 3.663 3.960 -0.029 0.000 0.248 305 G HA3 -0.280 3.663 3.960 -0.029 0.000 0.248 305 G C 0.445 175.175 174.900 -0.283 0.000 0.991 305 G CA 0.414 45.348 45.100 -0.276 0.000 0.689 305 G HN 0.448 nan 8.290 nan 0.000 0.522 306 H N -0.745 118.283 119.070 -0.071 0.000 2.431 306 H HA 0.259 4.798 4.556 -0.028 0.000 0.295 306 H C 1.625 176.900 175.328 -0.089 0.000 1.038 306 H CA 0.996 57.006 56.048 -0.062 0.000 1.360 306 H CB 0.378 30.096 29.762 -0.072 0.000 1.433 306 H HN 0.410 nan 8.280 nan 0.000 0.536 307 L N 2.904 124.110 121.223 -0.030 0.000 2.678 307 L HA 0.193 4.516 4.340 -0.029 0.000 0.250 307 L C -1.712 175.173 176.870 0.025 0.000 1.455 307 L CA -1.171 53.562 54.840 -0.178 0.000 0.823 307 L CB 1.829 43.630 42.059 -0.431 0.000 1.107 307 L HN -0.026 nan 8.230 nan 0.000 0.514 308 P HA -0.119 nan 4.420 nan 0.000 0.222 308 P C 0.529 177.902 177.300 0.123 0.000 1.147 308 P CA 1.120 64.264 63.100 0.073 0.000 0.790 308 P CB 0.291 32.016 31.700 0.041 0.000 0.780 309 N N -0.311 118.541 118.700 0.254 0.000 2.383 309 N HA 0.095 4.817 4.740 -0.029 0.000 0.192 309 N C 0.785 176.391 175.510 0.161 0.000 1.141 309 N CA 0.054 53.187 53.050 0.139 0.000 0.851 309 N CB -0.316 38.144 38.487 -0.044 0.000 0.976 309 N HN 0.277 nan 8.380 nan 0.000 0.465 310 L N 0.629 121.995 121.223 0.238 0.000 2.483 310 L HA 0.012 4.335 4.340 -0.029 0.000 0.275 310 L C 1.259 178.161 176.870 0.053 0.000 1.220 310 L CA -0.042 54.881 54.840 0.139 0.000 0.833 310 L CB 0.335 42.426 42.059 0.054 0.000 1.102 310 L HN 0.035 nan 8.230 nan 0.000 0.490 311 S N 0.689 116.406 115.700 0.028 0.000 2.563 311 S HA -0.050 4.403 4.470 -0.029 0.000 0.284 311 S C 1.335 175.943 174.600 0.013 0.000 1.331 311 S CA -0.098 58.110 58.200 0.013 0.000 1.047 311 S CB 0.785 63.987 63.200 0.004 0.000 0.859 311 S HN 0.737 nan 8.310 nan 0.000 0.514 312 S N 3.189 118.897 115.700 0.013 0.000 2.507 312 S HA -0.064 4.389 4.470 -0.029 0.000 0.235 312 S C 1.400 176.014 174.600 0.023 0.000 0.988 312 S CA 0.375 58.585 58.200 0.018 0.000 0.944 312 S CB -0.239 62.971 63.200 0.016 0.000 0.762 312 S HN 0.770 nan 8.310 nan 0.000 0.526 313 Q N 1.061 120.873 119.800 0.019 0.000 2.378 313 Q HA 0.223 4.545 4.340 -0.029 0.000 0.205 313 Q C 0.395 176.415 176.000 0.034 0.000 0.954 313 Q CA 0.164 55.982 55.803 0.025 0.000 0.901 313 Q CB -0.534 28.213 28.738 0.016 0.000 0.981 313 Q HN 0.473 nan 8.270 nan 0.000 0.483 314 V N 1.021 120.948 119.914 0.021 0.000 2.493 314 V HA 0.216 4.319 4.120 -0.029 0.000 0.292 314 V C 1.407 177.535 176.094 0.058 0.000 1.016 314 V CA 1.345 63.654 62.300 0.015 0.000 1.097 314 V CB 0.368 32.175 31.823 -0.026 0.000 0.947 314 V HN 0.646 nan 8.190 nan 0.000 0.479 315 G N 3.738 112.602 108.800 0.107 0.000 2.232 315 G HA2 -0.153 3.790 3.960 -0.029 0.000 0.226 315 G HA3 -0.153 3.790 3.960 -0.029 0.000 0.226 315 G C 0.096 175.144 174.900 0.247 0.000 0.996 315 G CA -0.179 45.055 45.100 0.224 0.000 0.626 315 G HN 0.586 nan 8.290 nan 0.000 0.509 316 E N 0.258 120.554 120.200 0.160 0.000 2.318 316 E HA 0.496 4.828 4.350 -0.029 0.000 0.265 316 E C 1.161 177.852 176.600 0.151 0.000 1.069 316 E CA 0.309 56.788 56.400 0.131 0.000 0.893 316 E CB 0.850 30.598 29.700 0.081 0.000 1.076 316 E HN 1.439 nan 8.360 nan 0.000 0.414 317 G N 1.565 110.445 108.800 0.134 0.000 2.198 317 G HA2 -0.272 3.671 3.960 -0.029 0.000 0.257 317 G HA3 -0.272 3.671 3.960 -0.029 0.000 0.257 317 G C -0.326 174.663 174.900 0.148 0.000 1.042 317 G CA 0.426 45.596 45.100 0.116 0.000 0.791 317 G HN 0.511 nan 8.290 nan 0.000 0.502 318 W N 0.735 122.046 121.300 0.018 0.000 2.218 318 W HA 0.564 5.207 4.660 -0.030 0.000 0.326 318 W C 0.646 177.148 176.519 -0.028 0.000 1.276 318 W CA 0.766 58.103 57.345 -0.013 0.000 1.210 318 W CB 1.040 30.404 29.460 -0.160 0.000 1.143 318 W HN 0.563 nan 8.180 nan 0.000 0.563 319 G N 2.287 110.489 108.800 -0.997 0.000 2.725 319 G HA2 0.234 4.176 3.960 -0.029 0.000 0.288 319 G HA3 0.234 4.176 3.960 -0.029 0.000 0.288 319 G C -0.834 173.032 174.900 -1.724 0.000 1.399 319 G CA -0.863 43.629 45.100 -1.014 0.000 0.859 319 G HN 0.693 nan 8.290 nan 0.000 0.479 320 N N -1.229 116.778 118.700 -1.155 0.000 2.282 320 N HA 0.086 4.809 4.740 -0.029 0.000 0.240 320 N C 0.614 175.910 175.510 -0.357 0.000 1.182 320 N CA -0.264 52.262 53.050 -0.873 0.000 0.874 320 N CB 0.312 38.264 38.487 -0.892 0.000 1.126 320 N HN 0.347 nan 8.380 nan 0.000 0.516 321 N N 0.860 119.406 118.700 -0.257 0.000 2.708 321 N HA -0.187 4.535 4.740 -0.029 0.000 0.249 321 N C 0.853 176.383 175.510 0.034 0.000 1.097 321 N CA 1.192 54.220 53.050 -0.036 0.000 0.710 321 N CB -1.510 37.035 38.487 0.097 0.000 1.032 321 N HN 0.725 nan 8.380 nan 0.000 0.551 322 G N -0.701 108.086 108.800 -0.022 0.000 2.296 322 G HA2 -0.391 3.552 3.960 -0.029 0.000 0.282 322 G HA3 -0.391 3.552 3.960 -0.029 0.000 0.282 322 G C 0.059 174.983 174.900 0.039 0.000 1.014 322 G CA 0.514 45.639 45.100 0.042 0.000 0.812 322 G HN 0.791 nan 8.290 nan 0.000 0.508 323 N N -0.101 118.584 118.700 -0.026 0.000 2.447 323 N HA 0.340 5.062 4.740 -0.029 0.000 0.263 323 N C -0.106 175.346 175.510 -0.096 0.000 1.226 323 N CA 0.097 53.121 53.050 -0.043 0.000 0.906 323 N CB 0.417 38.821 38.487 -0.138 0.000 1.060 323 N HN 0.110 nan 8.380 nan 0.000 0.468 324 I N 3.046 123.602 120.570 -0.023 0.000 2.644 324 I HA 0.303 4.456 4.170 -0.029 0.000 0.291 324 I C -0.307 175.835 176.117 0.041 0.000 1.180 324 I CA -0.242 61.039 61.300 -0.031 0.000 1.040 324 I CB 1.932 39.991 38.000 0.098 0.000 1.255 324 I HN 0.468 nan 8.210 nan 0.000 0.422 325 M N 4.909 124.466 119.600 -0.072 0.000 2.578 325 M HA 0.747 5.210 4.480 -0.029 0.000 0.321 325 M C -0.868 175.436 176.300 0.006 0.000 1.182 325 M CA -0.979 54.350 55.300 0.049 0.000 0.965 325 M CB 3.012 35.708 32.600 0.160 0.000 1.694 325 M HN 0.347 nan 8.290 nan 0.000 0.461 326 V N 0.536 120.505 119.914 0.092 0.000 3.147 326 V HA 0.878 4.980 4.120 -0.029 0.000 0.299 326 V C -1.294 174.805 176.094 0.009 0.000 1.302 326 V CA -0.324 61.918 62.300 -0.098 0.000 1.015 326 V CB 2.577 33.996 31.823 -0.673 0.000 1.086 326 V HN 0.954 nan 8.190 nan 0.000 0.437 327 G N 3.430 112.200 108.800 -0.050 0.000 2.542 327 G HA2 0.776 4.719 3.960 -0.029 0.000 0.311 327 G HA3 0.776 4.719 3.960 -0.029 0.000 0.311 327 G C -1.329 173.578 174.900 0.012 0.000 1.298 327 G CA -0.785 44.277 45.100 -0.063 0.000 0.973 327 G HN 0.742 nan 8.290 nan 0.000 0.487 328 R N 0.198 120.722 120.500 0.041 0.000 2.711 328 R HA 0.694 5.017 4.340 -0.029 0.000 0.284 328 R C -0.234 176.041 176.300 -0.042 0.000 0.968 328 R CA -0.701 55.409 56.100 0.017 0.000 0.924 328 R CB 2.359 32.700 30.300 0.069 0.000 1.162 328 R HN 0.632 nan 8.270 nan 0.000 0.465 329 A N 2.517 125.288 122.820 -0.082 0.000 2.301 329 A HA 0.327 4.630 4.320 -0.029 0.000 0.298 329 A C -0.444 177.032 177.584 -0.179 0.000 1.185 329 A CA -0.644 51.339 52.037 -0.090 0.000 0.830 329 A CB 0.401 19.351 19.000 -0.085 0.000 1.112 329 A HN 0.676 nan 8.150 nan 0.000 0.508 330 N N 1.001 119.616 118.700 -0.142 0.000 2.492 330 N HA 0.256 4.979 4.740 -0.029 0.000 0.289 330 N C -0.565 174.710 175.510 -0.391 0.000 1.133 330 N CA -0.460 52.436 53.050 -0.256 0.000 0.961 330 N CB 0.634 39.068 38.487 -0.089 0.000 1.186 330 N HN 0.676 nan 8.380 nan 0.000 0.493 331 H N 1.181 119.938 119.070 -0.521 0.000 2.660 331 H HA 0.120 4.659 4.556 -0.029 0.000 0.374 331 H C 1.599 176.426 175.328 -0.834 0.000 1.291 331 H CA 0.056 55.590 56.048 -0.857 0.000 1.437 331 H CB 0.770 29.614 29.762 -1.531 0.000 1.509 331 H HN 0.444 nan 8.280 nan 0.000 0.614 332 M N 0.167 119.425 119.600 -0.570 0.000 2.267 332 M HA -0.168 4.294 4.480 -0.029 0.000 0.263 332 M C 1.728 178.078 176.300 0.084 0.000 1.063 332 M CA 1.514 56.642 55.300 -0.286 0.000 1.090 332 M CB -0.621 31.914 32.600 -0.108 0.000 1.392 332 M HN 0.729 nan 8.290 nan 0.000 0.422 333 W N 0.052 121.416 121.300 0.107 0.000 3.180 333 W HA 0.117 4.760 4.660 -0.028 0.000 0.254 333 W C -0.267 176.323 176.519 0.117 0.000 1.318 333 W CA -0.080 57.325 57.345 0.102 0.000 1.608 333 W CB -0.406 29.092 29.460 0.064 0.000 1.124 333 W HN -0.023 nan 8.180 nan 0.000 0.694 334 D N 1.480 121.838 120.400 -0.070 0.000 3.018 334 D HA 0.318 4.941 4.640 -0.029 0.000 0.331 334 D C 0.287 176.628 176.300 0.069 0.000 1.334 334 D CA -0.193 53.805 54.000 -0.003 0.000 0.900 334 D CB 0.315 41.047 40.800 -0.113 0.000 1.059 334 D HN 0.090 nan 8.370 nan 0.000 0.498 335 A N 0.192 123.072 122.820 0.100 0.000 2.466 335 A HA 0.275 4.578 4.320 -0.029 0.000 0.238 335 A C 1.479 178.997 177.584 -0.109 0.000 1.074 335 A CA 0.170 52.165 52.037 -0.071 0.000 0.774 335 A CB 0.353 19.279 19.000 -0.123 0.000 1.015 335 A HN 0.297 nan 8.150 nan 0.000 0.498 336 T N -1.024 113.415 114.554 -0.193 0.000 3.023 336 T HA 0.507 4.839 4.350 -0.029 0.000 0.253 336 T C 0.874 175.510 174.700 -0.105 0.000 1.038 336 T CA 0.724 62.768 62.100 -0.093 0.000 0.962 336 T CB -0.365 68.471 68.868 -0.052 0.000 1.018 336 T HN 2.575 nan 8.240 nan 0.000 0.521 337 G N 1.251 109.929 108.800 -0.203 0.000 2.712 337 G HA2 -0.008 3.935 3.960 -0.029 0.000 0.686 337 G HA3 -0.008 3.935 3.960 -0.029 0.000 0.686 337 G C 0.417 175.173 174.900 -0.239 0.000 1.181 337 G CA -0.104 44.869 45.100 -0.211 0.000 0.762 337 G HN 0.829 nan 8.290 nan 0.000 0.641 338 S N -0.421 115.125 115.700 -0.256 0.000 2.501 338 S HA 0.202 4.655 4.470 -0.029 0.000 0.220 338 S C 0.781 175.214 174.600 -0.277 0.000 0.997 338 S CA 1.059 59.116 58.200 -0.239 0.000 0.919 338 S CB 0.213 63.291 63.200 -0.204 0.000 0.778 338 S HN 0.661 nan 8.310 nan 0.000 0.523 339 K N 2.086 122.244 120.400 -0.403 0.000 2.367 339 K HA 0.391 4.694 4.320 -0.029 0.000 0.263 339 K C -0.900 175.490 176.600 -0.350 0.000 1.000 339 K CA -0.133 55.776 56.287 -0.631 0.000 0.891 339 K CB 1.290 32.919 32.500 -1.452 0.000 1.117 339 K HN 0.367 nan 8.250 nan 0.000 0.443 340 Q N 1.590 121.365 119.800 -0.042 0.000 2.321 340 Q HA 0.401 4.724 4.340 -0.029 0.000 0.270 340 Q C -0.735 175.332 176.000 0.112 0.000 1.032 340 Q CA -0.860 54.931 55.803 -0.020 0.000 0.784 340 Q CB 2.297 30.801 28.738 -0.390 0.000 1.264 340 Q HN 0.672 nan 8.270 nan 0.000 0.448 341 A N 1.327 124.198 122.820 0.085 0.000 2.483 341 A HA 0.127 4.430 4.320 -0.029 0.000 0.238 341 A C 1.164 178.675 177.584 -0.121 0.000 1.070 341 A CA 0.328 52.319 52.037 -0.076 0.000 0.770 341 A CB 0.150 18.943 19.000 -0.343 0.000 1.008 341 A HN 0.863 nan 8.150 nan 0.000 0.497 342 T N -0.403 114.088 114.554 -0.105 0.000 3.100 342 T HA 0.171 4.503 4.350 -0.029 0.000 0.253 342 T C 0.432 175.110 174.700 -0.035 0.000 1.118 342 T CA 0.279 62.313 62.100 -0.109 0.000 1.058 342 T CB -0.232 68.579 68.868 -0.095 0.000 0.953 342 T HN 0.348 nan 8.240 nan 0.000 0.515 343 I N 3.480 124.077 120.570 0.046 0.000 2.306 343 I HA 0.413 4.566 4.170 -0.029 0.000 0.288 343 I C -2.667 173.711 176.117 0.435 0.000 1.036 343 I CA -3.524 57.869 61.300 0.156 0.000 1.221 343 I CB 0.670 38.679 38.000 0.015 0.000 1.385 343 I HN -0.030 nan 8.210 nan 0.000 0.472 344 P HA 0.196 nan 4.420 nan 0.000 0.271 344 P C 0.644 178.186 177.300 0.403 0.000 1.216 344 P CA 0.088 63.461 63.100 0.455 0.000 0.776 344 P CB 0.641 32.524 31.700 0.305 0.000 0.881 345 T N -1.949 112.801 114.554 0.326 0.000 3.041 345 T HA 0.425 4.758 4.350 -0.029 0.000 0.276 345 T C 0.165 174.854 174.700 -0.017 0.000 0.948 345 T CA -0.064 62.120 62.100 0.140 0.000 0.885 345 T CB -0.083 68.731 68.868 -0.090 0.000 1.175 345 T HN 0.291 nan 8.240 nan 0.000 0.529 346 M N 1.548 121.132 119.600 -0.026 0.000 2.393 346 M HA 0.731 5.194 4.480 -0.029 0.000 0.299 346 M C -0.885 175.382 176.300 -0.056 0.000 1.103 346 M CA -0.262 54.927 55.300 -0.184 0.000 0.910 346 M CB 2.117 34.539 32.600 -0.295 0.000 1.659 346 M HN 0.187 nan 8.290 nan 0.000 0.445 347 G N 4.281 113.007 108.800 -0.124 0.000 2.533 347 G HA2 0.741 4.683 3.960 -0.029 0.000 0.304 347 G HA3 0.741 4.683 3.960 -0.029 0.000 0.304 347 G C -1.514 173.167 174.900 -0.365 0.000 1.263 347 G CA -0.786 44.159 45.100 -0.259 0.000 0.964 347 G HN 0.795 nan 8.290 nan 0.000 0.479 348 I N 1.511 121.822 120.570 -0.432 0.000 2.307 348 I HA 0.183 4.336 4.170 -0.029 0.000 0.289 348 I C -0.844 174.972 176.117 -0.502 0.000 1.021 348 I CA -0.526 60.578 61.300 -0.328 0.000 1.224 348 I CB 1.700 39.555 38.000 -0.240 0.000 1.376 348 I HN 0.283 nan 8.210 nan 0.000 0.470 349 D N 5.806 126.021 120.400 -0.308 0.000 2.443 349 D HA 0.125 4.748 4.640 -0.029 0.000 0.221 349 D C -0.003 176.327 176.300 0.050 0.000 1.097 349 D CA -0.088 53.836 54.000 -0.126 0.000 0.865 349 D CB 0.611 41.455 40.800 0.073 0.000 1.034 349 D HN 0.359 nan 8.370 nan 0.000 0.511 350 N N 3.577 122.326 118.700 0.081 0.000 2.351 350 N HA 0.071 4.794 4.740 -0.029 0.000 0.254 350 N C 0.759 176.355 175.510 0.142 0.000 1.241 350 N CA -0.482 52.631 53.050 0.106 0.000 0.883 350 N CB -0.029 38.471 38.487 0.021 0.000 1.202 350 N HN 0.517 nan 8.380 nan 0.000 0.512 351 W N 0.532 121.839 121.300 0.012 0.000 2.402 351 W HA -0.040 4.603 4.660 -0.028 0.000 0.286 351 W C 1.255 177.750 176.519 -0.040 0.000 1.221 351 W CA 1.334 58.665 57.345 -0.024 0.000 1.257 351 W CB 0.107 29.556 29.460 -0.017 0.000 1.120 351 W HN 0.239 nan 8.180 nan 0.000 0.551 352 A N -0.129 122.765 122.820 0.125 0.000 2.209 352 A HA -0.123 4.180 4.320 -0.029 0.000 0.212 352 A C 0.449 178.005 177.584 -0.048 0.000 1.158 352 A CA 0.961 53.017 52.037 0.033 0.000 0.742 352 A CB -0.689 18.358 19.000 0.078 0.000 0.790 352 A HN 0.114 nan 8.150 nan 0.000 0.472 353 D N 0.247 120.607 120.400 -0.066 0.000 2.365 353 D HA 0.189 4.812 4.640 -0.029 0.000 0.237 353 D C -1.482 174.730 176.300 -0.147 0.000 1.190 353 D CA -2.282 51.673 54.000 -0.074 0.000 0.867 353 D CB 1.180 41.965 40.800 -0.024 0.000 1.050 353 D HN 0.107 nan 8.370 nan 0.000 0.491 354 P HA -0.122 nan 4.420 nan 0.000 0.225 354 P C 1.000 178.216 177.300 -0.139 0.000 1.148 354 P CA 0.957 63.964 63.100 -0.154 0.000 0.779 354 P CB 0.024 31.661 31.700 -0.105 0.000 0.780 355 T N -3.531 110.960 114.554 -0.106 0.000 3.054 355 T HA 0.319 4.651 4.350 -0.029 0.000 0.259 355 T C 1.179 175.817 174.700 -0.104 0.000 1.092 355 T CA 0.594 62.641 62.100 -0.089 0.000 1.121 355 T CB -0.208 68.626 68.868 -0.056 0.000 0.912 355 T HN 0.089 nan 8.240 nan 0.000 0.489 356 A N 2.315 125.062 122.820 -0.122 0.000 3.474 356 A HA 0.521 4.823 4.320 -0.029 0.000 0.251 356 A C -3.051 174.424 177.584 -0.181 0.000 1.062 356 A CA -1.163 50.794 52.037 -0.134 0.000 0.945 356 A CB 0.737 19.684 19.000 -0.088 0.000 1.296 356 A HN 0.238 nan 8.150 nan 0.000 0.592 357 P HA 0.379 nan 4.420 nan 0.000 0.273 357 P C -0.378 176.696 177.300 -0.376 0.000 1.428 357 P CA 0.427 63.213 63.100 -0.524 0.000 0.995 357 P CB -0.079 31.066 31.700 -0.926 0.000 1.286 358 I N 0.652 121.225 120.570 0.006 0.000 2.865 358 I HA 0.674 4.827 4.170 -0.029 0.000 0.302 358 I C -1.823 174.539 176.117 0.409 0.000 1.140 358 I CA -1.741 59.719 61.300 0.268 0.000 1.021 358 I CB 2.630 40.667 38.000 0.063 0.000 1.233 358 I HN -0.023 nan 8.210 nan 0.000 0.427 359 F N 4.791 124.923 119.950 0.302 0.000 2.460 359 F HA 0.841 5.351 4.527 -0.029 0.000 0.341 359 F C -0.636 175.246 175.800 0.137 0.000 1.130 359 F CA -0.506 57.579 58.000 0.142 0.000 0.962 359 F CB 1.564 40.562 39.000 -0.004 0.000 1.171 359 F HN 0.752 nan 8.300 nan 0.000 0.436 360 A N 6.102 128.798 122.820 -0.207 0.000 2.318 360 A HA 0.550 4.853 4.320 -0.029 0.000 0.317 360 A C -0.865 176.744 177.584 0.042 0.000 1.159 360 A CA -0.718 51.372 52.037 0.089 0.000 0.799 360 A CB 0.626 19.762 19.000 0.225 0.000 1.194 360 A HN 0.776 nan 8.150 nan 0.000 0.479 361 E N 2.725 123.064 120.200 0.233 0.000 2.266 361 E HA 0.511 4.844 4.350 -0.029 0.000 0.277 361 E C -1.080 175.672 176.600 0.254 0.000 1.018 361 E CA -0.563 55.971 56.400 0.224 0.000 0.840 361 E CB 1.118 30.987 29.700 0.282 0.000 1.082 361 E HN 0.511 nan 8.360 nan 0.000 0.395 362 I N 2.492 123.184 120.570 0.204 0.000 2.347 362 I HA 0.198 4.351 4.170 -0.029 0.000 0.294 362 I C 0.113 176.377 176.117 0.245 0.000 1.090 362 I CA -0.133 61.253 61.300 0.142 0.000 1.314 362 I CB 0.750 38.816 38.000 0.111 0.000 1.423 362 I HN 0.586 nan 8.210 nan 0.000 0.503 363 A N 9.647 132.533 122.820 0.110 0.000 2.303 363 A HA 0.763 5.066 4.320 -0.029 0.000 0.317 363 A C -2.426 175.086 177.584 -0.120 0.000 1.149 363 A CA -1.531 50.551 52.037 0.075 0.000 0.822 363 A CB 0.372 19.386 19.000 0.025 0.000 1.131 363 A HN 0.415 nan 8.150 nan 0.000 0.493 364 P HA 0.354 nan 4.420 nan 0.000 0.281 364 P C -1.062 175.923 177.300 -0.525 0.000 1.249 364 P CA -0.279 62.293 63.100 -0.880 0.000 0.810 364 P CB 1.239 32.391 31.700 -0.914 0.000 1.008 365 L N 4.021 124.907 121.223 -0.561 0.000 2.470 365 L HA 0.389 4.712 4.340 -0.029 0.000 0.253 365 L C -2.439 174.053 176.870 -0.630 0.000 1.163 365 L CA -2.434 52.081 54.840 -0.542 0.000 0.932 365 L CB 0.976 42.792 42.059 -0.404 0.000 1.213 365 L HN 0.136 nan 8.230 nan 0.000 0.485 366 P HA 0.147 nan 4.420 nan 0.000 0.235 366 P C 0.457 177.464 177.300 -0.489 0.000 1.765 366 P CA 0.009 62.831 63.100 -0.463 0.000 1.034 366 P CB 0.564 32.109 31.700 -0.258 0.000 1.984 367 A N 1.396 123.929 122.820 -0.479 0.000 2.169 367 A HA 0.371 4.673 4.320 -0.029 0.000 0.212 367 A C 1.783 179.325 177.584 -0.070 0.000 1.153 367 A CA 0.717 52.608 52.037 -0.244 0.000 0.756 367 A CB -0.923 17.970 19.000 -0.179 0.000 0.813 367 A HN 0.443 nan 8.150 nan 0.000 0.471 368 G N -1.036 107.701 108.800 -0.105 0.000 2.148 368 G HA2 -0.196 3.747 3.960 -0.029 0.000 0.254 368 G HA3 -0.196 3.747 3.960 -0.029 0.000 0.254 368 G C 0.093 174.938 174.900 -0.091 0.000 0.981 368 G CA 0.621 45.680 45.100 -0.068 0.000 0.670 368 G HN 1.532 nan 8.290 nan 0.000 0.528 369 L N -3.784 117.367 121.223 -0.121 0.000 2.600 369 L HA 0.946 5.269 4.340 -0.029 0.000 0.257 369 L C -0.541 176.226 176.870 -0.173 0.000 1.048 369 L CA -1.384 53.379 54.840 -0.128 0.000 0.869 369 L CB 1.397 43.397 42.059 -0.098 0.000 1.482 369 L HN -0.011 nan 8.230 nan 0.000 0.408 370 E N 1.220 121.302 120.200 -0.198 0.000 2.166 370 E HA 0.231 4.563 4.350 -0.029 0.000 0.279 370 E C 0.591 177.022 176.600 -0.281 0.000 1.095 370 E CA 0.540 56.746 56.400 -0.323 0.000 0.888 370 E CB 0.989 30.441 29.700 -0.413 0.000 1.041 370 E HN 0.727 nan 8.360 nan 0.000 0.414 371 T N 1.487 115.899 114.554 -0.236 0.000 2.990 371 T HA 0.024 4.357 4.350 -0.029 0.000 0.250 371 T C 0.396 175.163 174.700 0.113 0.000 1.041 371 T CA 0.220 62.311 62.100 -0.014 0.000 1.010 371 T CB -0.424 68.522 68.868 0.128 0.000 1.003 371 T HN 0.569 nan 8.240 nan 0.000 0.499 372 Y N -0.014 120.268 120.300 -0.030 0.000 4.604 372 Y HA -0.195 4.338 4.550 -0.028 0.000 0.230 372 Y C 0.229 176.090 175.900 -0.066 0.000 1.066 372 Y CA 0.074 58.139 58.100 -0.057 0.000 1.990 372 Y CB -2.548 35.869 38.460 -0.071 0.000 1.619 372 Y HN 0.230 nan 8.280 nan 0.000 0.649 373 V N 0.529 120.461 119.914 0.030 0.000 2.465 373 V HA 0.359 4.462 4.120 -0.029 0.000 0.279 373 V C 0.618 176.649 176.094 -0.105 0.000 1.045 373 V CA -0.468 61.806 62.300 -0.044 0.000 0.938 373 V CB 1.812 33.571 31.823 -0.107 0.000 0.986 373 V HN 0.193 nan 8.190 nan 0.000 0.467 374 S N 5.231 120.857 115.700 -0.123 0.000 2.429 374 S HA 0.583 5.036 4.470 -0.029 0.000 0.302 374 S C -0.527 173.813 174.600 -0.433 0.000 1.115 374 S CA -0.331 57.719 58.200 -0.249 0.000 1.095 374 S CB 0.921 64.022 63.200 -0.165 0.000 0.987 374 S HN 0.515 nan 8.310 nan 0.000 0.474 375 L N 4.821 125.741 121.223 -0.505 0.000 2.325 375 L HA 0.661 4.984 4.340 -0.029 0.000 0.278 375 L C -1.685 174.856 176.870 -0.547 0.000 1.023 375 L CA -0.352 54.252 54.840 -0.393 0.000 0.811 375 L CB 0.695 42.614 42.059 -0.233 0.000 1.249 375 L HN 0.590 nan 8.230 nan 0.000 0.431 376 Y N 4.463 124.740 120.300 -0.040 0.000 2.477 376 Y HA 0.611 5.144 4.550 -0.029 0.000 0.347 376 Y C -0.889 175.063 175.900 0.088 0.000 0.981 376 Y CA -0.964 57.143 58.100 0.011 0.000 1.033 376 Y CB 1.860 40.245 38.460 -0.127 0.000 1.245 376 Y HN 0.466 nan 8.280 nan 0.000 0.455 377 L N 3.001 124.411 121.223 0.311 0.000 2.298 377 L HA 0.911 5.233 4.340 -0.029 0.000 0.284 377 L C -0.699 176.360 176.870 0.314 0.000 1.013 377 L CA -0.625 54.388 54.840 0.288 0.000 0.824 377 L CB 0.737 42.958 42.059 0.270 0.000 1.221 377 L HN 0.710 nan 8.230 nan 0.000 0.418 378 A N 6.246 129.244 122.820 0.297 0.000 2.304 378 A HA 0.711 5.014 4.320 -0.029 0.000 0.323 378 A C -0.516 177.227 177.584 0.264 0.000 1.195 378 A CA -0.474 51.748 52.037 0.310 0.000 0.826 378 A CB 0.353 19.567 19.000 0.356 0.000 1.184 378 A HN 0.718 nan 8.150 nan 0.000 0.496 379 I N 3.116 123.871 120.570 0.308 0.000 2.297 379 I HA 0.278 4.430 4.170 -0.029 0.000 0.291 379 I C 0.691 177.029 176.117 0.369 0.000 1.033 379 I CA -0.025 61.448 61.300 0.288 0.000 1.253 379 I CB 1.514 39.659 38.000 0.242 0.000 1.396 379 I HN 0.774 nan 8.210 nan 0.000 0.476 380 T N 2.039 116.766 114.554 0.287 0.000 2.945 380 T HA 0.310 4.642 4.350 -0.029 0.000 0.286 380 T C 0.109 174.962 174.700 0.255 0.000 1.025 380 T CA -1.014 61.228 62.100 0.237 0.000 1.039 380 T CB 1.837 70.758 68.868 0.089 0.000 1.068 380 T HN 0.479 nan 8.240 nan 0.000 0.497 381 K N 1.958 122.362 120.400 0.007 0.000 3.006 381 K HA 0.086 4.389 4.320 -0.029 0.000 0.265 381 K C 0.154 176.759 176.600 0.008 0.000 1.279 381 K CA -0.166 56.102 56.287 -0.033 0.000 1.229 381 K CB -0.738 31.441 32.500 -0.535 0.000 1.555 381 K HN 0.666 nan 8.250 nan 0.000 0.300 382 N N 2.139 120.884 118.700 0.075 0.000 2.452 382 N HA 0.034 4.757 4.740 -0.029 0.000 0.266 382 N C -1.419 174.145 175.510 0.089 0.000 1.175 382 N CA -1.427 51.664 53.050 0.069 0.000 0.945 382 N CB 0.909 39.465 38.487 0.114 0.000 1.063 382 N HN 0.211 nan 8.380 nan 0.000 0.472 383 P HA -0.021 nan 4.420 nan 0.000 0.236 383 P C -0.550 176.795 177.300 0.075 0.000 1.177 383 P CA 0.578 63.714 63.100 0.060 0.000 0.773 383 P CB 0.313 32.028 31.700 0.025 0.000 0.878 384 E N 1.403 121.662 120.200 0.099 0.000 2.413 384 E HA 0.113 4.446 4.350 -0.029 0.000 0.263 384 E C 0.573 177.329 176.600 0.260 0.000 1.015 384 E CA 0.515 56.983 56.400 0.113 0.000 0.916 384 E CB 0.673 30.389 29.700 0.027 0.000 0.947 384 E HN 0.146 nan 8.360 nan 0.000 0.440 385 R N 0.042 120.674 120.500 0.219 0.000 2.817 385 R HA 0.802 5.124 4.340 -0.029 0.000 0.268 385 R C -0.658 175.821 176.300 0.299 0.000 1.027 385 R CA -0.901 55.367 56.100 0.280 0.000 0.928 385 R CB 1.835 32.220 30.300 0.143 0.000 1.228 385 R HN 0.554 nan 8.270 nan 0.000 0.469 386 A N 0.637 123.675 122.820 0.365 0.000 2.524 386 A HA 0.865 5.167 4.320 -0.029 0.000 0.289 386 A C -1.155 176.500 177.584 0.117 0.000 1.248 386 A CA -0.739 51.443 52.037 0.242 0.000 0.712 386 A CB 1.855 21.077 19.000 0.370 0.000 1.312 386 A HN 0.723 nan 8.150 nan 0.000 0.441 387 R N -1.045 119.430 120.500 -0.042 0.000 2.774 387 R HA 0.756 5.079 4.340 -0.029 0.000 0.272 387 R C -1.969 174.179 176.300 -0.253 0.000 1.000 387 R CA -0.612 55.447 56.100 -0.068 0.000 0.906 387 R CB 0.963 31.284 30.300 0.036 0.000 1.227 387 R HN 0.390 nan 8.270 nan 0.000 0.468 388 F N 1.104 121.025 119.950 -0.047 0.000 2.399 388 F HA 0.355 4.865 4.527 -0.029 0.000 0.334 388 F C 0.068 175.866 175.800 -0.003 0.000 1.097 388 F CA -0.158 57.793 58.000 -0.082 0.000 1.076 388 F CB 1.970 40.914 39.000 -0.093 0.000 1.162 388 F HN 0.517 nan 8.300 nan 0.000 0.495 389 Q N 2.422 122.344 119.800 0.203 0.000 2.309 389 Q HA 0.419 4.741 4.340 -0.029 0.000 0.273 389 Q C -1.667 174.449 176.000 0.193 0.000 1.040 389 Q CA -0.944 54.960 55.803 0.170 0.000 0.834 389 Q CB 2.108 30.904 28.738 0.096 0.000 1.345 389 Q HN 0.539 nan 8.270 nan 0.000 0.414 390 F N 2.984 122.973 119.950 0.065 0.000 2.495 390 F HA 0.244 4.753 4.527 -0.030 0.000 0.365 390 F C -0.090 175.739 175.800 0.047 0.000 1.090 390 F CA -0.080 57.953 58.000 0.056 0.000 1.235 390 F CB 0.815 39.838 39.000 0.039 0.000 1.119 390 F HN 0.712 nan 8.300 nan 0.000 0.562 391 N N 3.877 122.213 118.700 -0.607 0.000 2.457 391 N HA 0.096 4.819 4.740 -0.029 0.000 0.250 391 N C 0.417 175.591 175.510 -0.561 0.000 0.982 391 N CA 0.001 52.810 53.050 -0.401 0.000 0.941 391 N CB 1.446 39.783 38.487 -0.251 0.000 1.120 391 N HN 0.697 nan 8.380 nan 0.000 0.505 392 S N 2.348 117.905 115.700 -0.238 0.000 2.370 392 S HA -0.121 4.331 4.470 -0.029 0.000 0.226 392 S C 1.813 176.360 174.600 -0.089 0.000 1.033 392 S CA 1.551 59.701 58.200 -0.084 0.000 1.011 392 S CB -0.328 62.894 63.200 0.036 0.000 0.852 392 S HN 0.769 nan 8.310 nan 0.000 0.457 393 G N 1.471 110.217 108.800 -0.091 0.000 2.421 393 G HA2 -0.231 3.712 3.960 -0.029 0.000 0.216 393 G HA3 -0.231 3.712 3.960 -0.029 0.000 0.216 393 G C 1.615 176.471 174.900 -0.073 0.000 1.171 393 G CA 1.702 46.766 45.100 -0.061 0.000 0.775 393 G HN 0.646 nan 8.290 nan 0.000 0.543 394 T N -3.062 111.417 114.554 -0.125 0.000 3.057 394 T HA 0.371 4.704 4.350 -0.029 0.000 0.254 394 T C 1.910 176.538 174.700 -0.119 0.000 1.094 394 T CA 0.993 63.029 62.100 -0.105 0.000 1.088 394 T CB 0.138 68.945 68.868 -0.102 0.000 0.934 394 T HN 1.445 nan 8.240 nan 0.000 0.497 395 G N 1.628 110.283 108.800 -0.241 0.000 2.160 395 G HA2 -0.195 3.748 3.960 -0.029 0.000 0.251 395 G HA3 -0.195 3.748 3.960 -0.029 0.000 0.251 395 G C -0.117 174.668 174.900 -0.191 0.000 1.008 395 G CA 0.150 45.142 45.100 -0.179 0.000 0.724 395 G HN 0.611 nan 8.290 nan 0.000 0.514 396 K N -0.412 119.778 120.400 -0.350 0.000 2.281 396 K HA 0.707 5.009 4.320 -0.029 0.000 0.242 396 K C 0.079 176.592 176.600 -0.145 0.000 0.971 396 K CA -0.915 55.294 56.287 -0.131 0.000 0.834 396 K CB 2.310 34.772 32.500 -0.062 0.000 1.181 396 K HN 0.097 nan 8.250 nan 0.000 0.435 397 V N 2.732 122.704 119.914 0.098 0.000 2.432 397 V HA 0.160 4.262 4.120 -0.029 0.000 0.275 397 V C -0.087 176.155 176.094 0.247 0.000 1.043 397 V CA -0.564 61.852 62.300 0.194 0.000 0.925 397 V CB 1.181 33.157 31.823 0.254 0.000 0.985 397 V HN 0.565 nan 8.190 nan 0.000 0.466 398 D N 3.198 123.710 120.400 0.187 0.000 2.268 398 D HA 0.537 5.160 4.640 -0.029 0.000 0.249 398 D C -0.564 175.784 176.300 0.080 0.000 1.008 398 D CA -0.395 53.719 54.000 0.190 0.000 0.939 398 D CB 2.433 43.281 40.800 0.079 0.000 1.170 398 D HN 0.335 nan 8.370 nan 0.000 0.468 399 L N 0.872 122.026 121.223 -0.115 0.000 2.313 399 L HA 0.285 4.607 4.340 -0.029 0.000 0.283 399 L C 1.251 177.947 176.870 -0.291 0.000 1.013 399 L CA -0.261 54.220 54.840 -0.598 0.000 0.816 399 L CB 1.427 42.655 42.059 -1.386 0.000 1.236 399 L HN 0.474 nan 8.230 nan 0.000 0.419 400 T N 0.898 115.309 114.554 -0.238 0.000 3.148 400 T HA -0.033 4.300 4.350 -0.029 0.000 0.253 400 T C 0.601 175.279 174.700 -0.037 0.000 1.134 400 T CA -0.260 61.783 62.100 -0.095 0.000 1.051 400 T CB -0.313 68.513 68.868 -0.069 0.000 0.959 400 T HN 0.559 nan 8.240 nan 0.000 0.525 401 W N 2.585 123.755 121.300 -0.216 0.000 2.343 401 W HA 0.428 5.071 4.660 -0.028 0.000 0.337 401 W C -0.356 176.129 176.519 -0.056 0.000 1.320 401 W CA -0.525 56.763 57.345 -0.095 0.000 1.290 401 W CB 0.027 29.449 29.460 -0.064 0.000 1.206 401 W HN 0.310 nan 8.180 nan 0.000 0.565 402 A N 5.124 127.597 122.820 -0.579 0.000 2.337 402 A HA 0.173 4.475 4.320 -0.029 0.000 0.329 402 A C 0.789 178.051 177.584 -0.536 0.000 1.146 402 A CA -0.519 51.284 52.037 -0.390 0.000 0.800 402 A CB 1.672 20.488 19.000 -0.308 0.000 1.220 402 A HN 0.820 nan 8.150 nan 0.000 0.472 403 Q N 1.248 120.964 119.800 -0.139 0.000 2.181 403 Q HA -0.183 4.140 4.340 -0.029 0.000 0.205 403 Q C 1.879 177.819 176.000 -0.101 0.000 0.980 403 Q CA 2.178 57.984 55.803 0.005 0.000 0.862 403 Q CB -0.103 28.673 28.738 0.063 0.000 0.905 403 Q HN 1.008 nan 8.270 nan 0.000 0.429 404 S N -0.362 115.231 115.700 -0.178 0.000 2.442 404 S HA -0.187 4.266 4.470 -0.029 0.000 0.236 404 S C 1.567 176.016 174.600 -0.251 0.000 1.007 404 S CA 1.048 59.144 58.200 -0.173 0.000 0.965 404 S CB -0.206 62.901 63.200 -0.155 0.000 0.773 404 S HN 0.457 nan 8.310 nan 0.000 0.504 405 Q N 0.956 120.469 119.800 -0.478 0.000 2.437 405 Q HA 0.062 4.385 4.340 -0.029 0.000 0.210 405 Q C 1.432 177.282 176.000 -0.250 0.000 0.972 405 Q CA 0.871 56.311 55.803 -0.605 0.000 0.903 405 Q CB -0.439 27.443 28.738 -1.427 0.000 0.967 405 Q HN 0.743 nan 8.270 nan 0.000 0.486 406 N N -0.065 118.617 118.700 -0.031 0.000 2.467 406 N HA -0.126 4.597 4.740 -0.029 0.000 0.184 406 N C 1.555 177.042 175.510 -0.038 0.000 1.106 406 N CA -0.081 53.038 53.050 0.116 0.000 0.892 406 N CB 0.216 38.799 38.487 0.160 0.000 0.969 406 N HN 0.086 nan 8.380 nan 0.000 0.454 407 Q N 1.710 121.453 119.800 -0.095 0.000 2.096 407 Q HA -0.126 4.197 4.340 -0.029 0.000 0.204 407 Q C 1.456 177.371 176.000 -0.142 0.000 0.982 407 Q CA 1.661 57.382 55.803 -0.136 0.000 0.850 407 Q CB 0.085 28.749 28.738 -0.124 0.000 0.901 407 Q HN 0.191 nan 8.270 nan 0.000 0.422 408 K N -1.265 119.074 120.400 -0.102 0.000 2.097 408 K HA -0.095 4.208 4.320 -0.029 0.000 0.206 408 K C 1.942 178.483 176.600 -0.098 0.000 1.049 408 K CA 1.095 57.327 56.287 -0.092 0.000 0.933 408 K CB -0.409 32.055 32.500 -0.061 0.000 0.717 408 K HN 0.402 nan 8.250 nan 0.000 0.442 409 G N 1.405 110.162 108.800 -0.071 0.000 2.404 409 G HA2 -0.206 3.736 3.960 -0.029 0.000 0.215 409 G HA3 -0.206 3.736 3.960 -0.029 0.000 0.215 409 G C 1.503 176.303 174.900 -0.167 0.000 1.174 409 G CA 0.481 45.541 45.100 -0.067 0.000 0.780 409 G HN 0.123 nan 8.290 nan 0.000 0.537 410 I N 1.208 121.609 120.570 -0.282 0.000 2.208 410 I HA -0.178 3.975 4.170 -0.029 0.000 0.245 410 I C 2.225 178.010 176.117 -0.554 0.000 1.097 410 I CA 1.290 62.219 61.300 -0.618 0.000 1.363 410 I CB -0.194 37.341 38.000 -0.775 0.000 1.051 410 I HN 0.066 nan 8.210 nan 0.000 0.413 411 D N 0.489 120.687 120.400 -0.337 0.000 2.144 411 D HA -0.172 4.450 4.640 -0.029 0.000 0.199 411 D C 2.279 178.474 176.300 -0.175 0.000 0.984 411 D CA 1.385 55.245 54.000 -0.233 0.000 0.834 411 D CB -0.163 40.541 40.800 -0.160 0.000 0.955 411 D HN 0.347 nan 8.370 nan 0.000 0.465 412 M N 0.411 119.915 119.600 -0.160 0.000 2.099 412 M HA -0.088 4.374 4.480 -0.029 0.000 0.262 412 M C 2.345 178.573 176.300 -0.119 0.000 1.067 412 M CA 1.363 56.585 55.300 -0.129 0.000 1.124 412 M CB -0.147 32.380 32.600 -0.120 0.000 1.353 412 M HN -0.027 nan 8.290 nan 0.000 0.410 413 A N 0.346 123.105 122.820 -0.101 0.000 1.877 413 A HA -0.189 4.114 4.320 -0.029 0.000 0.216 413 A C 2.122 179.771 177.584 0.109 0.000 1.186 413 A CA 1.758 53.817 52.037 0.035 0.000 0.620 413 A CB -0.635 18.496 19.000 0.218 0.000 0.822 413 A HN 0.391 nan 8.150 nan 0.000 0.443 414 K N -0.289 120.113 120.400 0.002 0.000 2.113 414 K HA -0.197 4.106 4.320 -0.029 0.000 0.208 414 K C 2.060 178.741 176.600 0.135 0.000 1.047 414 K CA 1.863 58.259 56.287 0.183 0.000 0.928 414 K CB -0.180 32.316 32.500 -0.007 0.000 0.716 414 K HN 0.457 nan 8.250 nan 0.000 0.446 415 K N 0.107 120.510 120.400 0.004 0.000 2.147 415 K HA -0.123 4.179 4.320 -0.029 0.000 0.205 415 K C 1.956 178.541 176.600 -0.025 0.000 1.049 415 K CA 1.146 57.432 56.287 -0.001 0.000 0.936 415 K CB 0.081 32.563 32.500 -0.029 0.000 0.722 415 K HN -0.024 nan 8.250 nan 0.000 0.446 416 V N 0.132 119.916 119.914 -0.217 0.000 2.379 416 V HA -0.145 3.958 4.120 -0.029 0.000 0.243 416 V C 1.773 177.563 176.094 -0.507 0.000 1.035 416 V CA 1.448 63.416 62.300 -0.554 0.000 1.035 416 V CB -0.384 30.754 31.823 -1.141 0.000 0.673 416 V HN 0.126 nan 8.190 nan 0.000 0.457 417 F N 0.657 120.581 119.950 -0.043 0.000 2.259 417 F HA -0.066 4.444 4.527 -0.029 0.000 0.298 417 F C 2.165 178.002 175.800 0.061 0.000 1.088 417 F CA 1.054 59.062 58.000 0.013 0.000 1.358 417 F CB -0.696 38.425 39.000 0.202 0.000 1.040 417 F HN 0.198 nan 8.300 nan 0.000 0.505 418 D N 0.106 120.672 120.400 0.277 0.000 2.144 418 D HA -0.153 4.470 4.640 -0.029 0.000 0.200 418 D C 2.204 178.568 176.300 0.106 0.000 0.978 418 D CA 1.007 55.116 54.000 0.183 0.000 0.833 418 D CB -0.239 40.682 40.800 0.202 0.000 0.961 418 D HN 0.202 nan 8.370 nan 0.000 0.470 419 K N 0.315 120.788 120.400 0.122 0.000 2.057 419 K HA -0.048 4.255 4.320 -0.029 0.000 0.206 419 K C 2.112 178.798 176.600 0.142 0.000 1.050 419 K CA 0.687 57.059 56.287 0.142 0.000 0.935 419 K CB -0.032 32.608 32.500 0.234 0.000 0.715 419 K HN 0.082 nan 8.250 nan 0.000 0.439 420 I N 1.403 122.065 120.570 0.154 0.000 2.252 420 I HA -0.280 3.873 4.170 -0.029 0.000 0.245 420 I C 1.884 178.038 176.117 0.061 0.000 1.102 420 I CA 0.886 62.265 61.300 0.132 0.000 1.385 420 I CB -0.423 37.657 38.000 0.134 0.000 1.064 420 I HN 0.206 nan 8.210 nan 0.000 0.414 421 N N 0.514 119.216 118.700 0.005 0.000 2.104 421 N HA -0.187 4.536 4.740 -0.029 0.000 0.190 421 N C 2.032 177.534 175.510 -0.014 0.000 1.024 421 N CA 1.200 54.205 53.050 -0.075 0.000 0.853 421 N CB -0.461 37.902 38.487 -0.207 0.000 1.008 421 N HN 0.286 nan 8.380 nan 0.000 0.424 422 Q N 0.389 120.203 119.800 0.023 0.000 2.050 422 Q HA -0.093 4.229 4.340 -0.029 0.000 0.202 422 Q C 2.160 178.192 176.000 0.054 0.000 0.980 422 Q CA 1.624 57.451 55.803 0.040 0.000 0.840 422 Q CB -0.392 28.374 28.738 0.047 0.000 0.898 422 Q HN 0.422 nan 8.270 nan 0.000 0.424 423 K N 0.917 121.353 120.400 0.061 0.000 2.057 423 K HA -0.125 4.178 4.320 -0.029 0.000 0.207 423 K C 1.766 178.423 176.600 0.096 0.000 1.049 423 K CA 1.644 57.974 56.287 0.071 0.000 0.931 423 K CB -0.105 32.438 32.500 0.072 0.000 0.714 423 K HN 0.239 nan 8.250 nan 0.000 0.440 424 E N -0.737 119.515 120.200 0.087 0.000 2.442 424 E HA 0.100 4.433 4.350 -0.029 0.000 0.195 424 E C 0.604 177.294 176.600 0.149 0.000 1.030 424 E CA 0.780 57.245 56.400 0.108 0.000 0.869 424 E CB 0.095 29.809 29.700 0.023 0.000 0.857 424 E HN 0.490 nan 8.360 nan 0.000 0.505 425 G N 2.738 111.608 108.800 0.116 0.000 2.272 425 G HA2 -0.271 3.671 3.960 -0.029 0.000 0.280 425 G HA3 -0.271 3.671 3.960 -0.029 0.000 0.280 425 G C 0.380 175.359 174.900 0.132 0.000 1.067 425 G CA 0.901 46.100 45.100 0.166 0.000 0.902 425 G HN 0.352 nan 8.290 nan 0.000 0.500 426 T N -2.207 112.302 114.554 -0.074 0.000 2.940 426 T HA 0.820 5.153 4.350 -0.029 0.000 0.288 426 T C 0.483 175.083 174.700 -0.167 0.000 1.045 426 T CA -0.507 61.463 62.100 -0.217 0.000 1.018 426 T CB 2.713 71.366 68.868 -0.357 0.000 1.151 426 T HN 1.289 nan 8.240 nan 0.000 0.529 427 I N -1.964 118.508 120.570 -0.162 0.000 3.023 427 I HA 0.696 4.849 4.170 -0.029 0.000 0.312 427 I C -1.016 174.988 176.117 -0.189 0.000 1.056 427 I CA -1.827 59.380 61.300 -0.156 0.000 1.033 427 I CB 1.207 39.188 38.000 -0.032 0.000 1.233 427 I HN 0.538 nan 8.210 nan 0.000 0.462 428 Y N 1.769 122.041 120.300 -0.046 0.000 2.326 428 Y HA 0.362 4.894 4.550 -0.029 0.000 0.333 428 Y C 0.696 176.537 175.900 -0.099 0.000 1.240 428 Y CA -0.252 57.782 58.100 -0.109 0.000 1.365 428 Y CB 0.382 38.736 38.460 -0.177 0.000 1.289 428 Y HN 0.335 nan 8.280 nan 0.000 0.548 429 R N 0.613 121.142 120.500 0.049 0.000 2.539 429 R HA 0.157 4.479 4.340 -0.029 0.000 0.275 429 R C 0.660 176.942 176.300 -0.030 0.000 1.077 429 R CA 0.271 56.355 56.100 -0.027 0.000 1.097 429 R CB 0.235 30.443 30.300 -0.154 0.000 1.018 429 R HN 0.859 nan 8.270 nan 0.000 0.483 430 T N -3.139 111.420 114.554 0.008 0.000 3.170 430 T HA 0.060 4.393 4.350 -0.029 0.000 0.288 430 T C 0.160 174.894 174.700 0.056 0.000 0.992 430 T CA -0.381 61.746 62.100 0.046 0.000 0.909 430 T CB 0.045 68.979 68.868 0.110 0.000 1.133 430 T HN 0.533 nan 8.240 nan 0.000 0.530 431 D N 0.534 120.925 120.400 -0.016 0.000 2.535 431 D HA 0.206 4.829 4.640 -0.029 0.000 0.229 431 D C 1.274 177.494 176.300 -0.132 0.000 1.238 431 D CA -0.445 53.558 54.000 0.005 0.000 0.824 431 D CB -0.312 40.569 40.800 0.135 0.000 1.045 431 D HN 0.397 nan 8.370 nan 0.000 0.500 432 L N -0.918 120.057 121.223 -0.413 0.000 2.298 432 L HA 0.249 4.571 4.340 -0.029 0.000 0.209 432 L C 0.302 176.751 176.870 -0.701 0.000 1.084 432 L CA 0.575 54.949 54.840 -0.777 0.000 0.816 432 L CB -0.080 41.191 42.059 -1.313 0.000 0.967 432 L HN -0.113 nan 8.230 nan 0.000 0.460 437 Y N -1.206 119.146 120.300 0.087 0.000 4.177 437 Y HA -0.217 4.317 4.550 -0.028 0.000 0.227 437 Y C 0.633 176.587 175.900 0.090 0.000 1.154 437 Y CA 0.672 58.817 58.100 0.076 0.000 1.887 437 Y CB -1.919 36.581 38.460 0.066 0.000 1.594 437 Y HN 0.661 nan 8.280 nan 0.000 0.668 438 K N -0.284 120.230 120.400 0.190 0.000 2.205 438 K HA 0.394 4.696 4.320 -0.029 0.000 0.279 438 K C 1.099 177.800 176.600 0.168 0.000 1.027 438 K CA 0.220 56.624 56.287 0.196 0.000 0.932 438 K CB 1.205 33.839 32.500 0.223 0.000 1.032 438 K HN 0.081 nan 8.250 nan 0.000 0.466 439 T N 1.296 115.886 114.554 0.060 0.000 2.852 439 T HA -0.018 4.315 4.350 -0.029 0.000 0.256 439 T C -0.123 174.352 174.700 -0.375 0.000 1.038 439 T CA 0.838 62.809 62.100 -0.216 0.000 1.141 439 T CB 0.024 68.615 68.868 -0.462 0.000 0.869 439 T HN 0.466 nan 8.240 nan 0.000 0.439 440 W N 1.686 122.978 121.300 -0.013 0.000 2.335 440 W HA 0.592 5.235 4.660 -0.029 0.000 0.307 440 W C 0.578 176.903 176.519 -0.323 0.000 1.117 440 W CA -1.162 56.092 57.345 -0.152 0.000 1.228 440 W CB 0.628 29.997 29.460 -0.153 0.000 1.240 440 W HN 0.094 nan 8.180 nan 0.000 0.468 441 G N 2.925 111.357 108.800 -0.613 0.000 2.621 441 G HA2 0.166 4.109 3.960 -0.029 0.000 0.306 441 G HA3 0.166 4.109 3.960 -0.029 0.000 0.306 441 G C -0.041 174.488 174.900 -0.617 0.000 0.893 441 G CA -0.377 44.151 45.100 -0.953 0.000 1.486 441 G HN 0.611 nan 8.290 nan 0.000 0.477 442 D N 1.483 121.677 120.400 -0.343 0.000 2.599 442 D HA 0.008 4.630 4.640 -0.029 0.000 0.249 442 D C 0.412 176.621 176.300 -0.150 0.000 1.313 442 D CA -0.298 53.554 54.000 -0.245 0.000 0.815 442 D CB 0.491 41.262 40.800 -0.048 0.000 1.077 442 D HN 0.386 nan 8.370 nan 0.000 0.492 443 D N 0.263 120.567 120.400 -0.160 0.000 2.501 443 D HA 0.146 4.768 4.640 -0.029 0.000 0.224 443 D C -0.015 176.368 176.300 0.138 0.000 1.202 443 D CA -0.537 53.500 54.000 0.063 0.000 0.829 443 D CB -0.604 40.285 40.800 0.149 0.000 1.023 443 D HN 0.295 nan 8.370 nan 0.000 0.499 444 F N -1.947 117.987 119.950 -0.027 0.000 2.668 444 F HA 0.743 5.253 4.527 -0.028 0.000 0.309 444 F C -0.998 174.723 175.800 -0.132 0.000 1.117 444 F CA -1.088 56.861 58.000 -0.085 0.000 0.951 444 F CB 1.786 40.763 39.000 -0.038 0.000 1.323 444 F HN -0.196 nan 8.300 nan 0.000 0.451 445 T N 0.091 114.662 114.554 0.028 0.000 2.916 445 T HA 0.453 4.785 4.350 -0.029 0.000 0.305 445 T C -1.002 173.692 174.700 -0.010 0.000 1.119 445 T CA -0.222 61.831 62.100 -0.080 0.000 1.008 445 T CB 1.044 69.863 68.868 -0.081 0.000 1.129 445 T HN 0.635 nan 8.240 nan 0.000 0.480 446 Y N 1.179 121.543 120.300 0.106 0.000 2.478 446 Y HA 0.336 4.868 4.550 -0.030 0.000 0.261 446 Y C 1.224 177.253 175.900 0.215 0.000 1.127 446 Y CA 0.144 58.322 58.100 0.131 0.000 1.288 446 Y CB 0.305 38.723 38.460 -0.069 0.000 1.084 446 Y HN 0.676 nan 8.280 nan 0.000 0.530 447 H N 0.642 119.856 119.070 0.239 0.000 2.386 447 H HA 0.216 4.754 4.556 -0.029 0.000 0.232 447 H C -2.534 172.800 175.328 0.010 0.000 1.416 447 H CA -2.415 53.709 56.048 0.126 0.000 1.285 447 H CB 0.260 30.062 29.762 0.067 0.000 1.625 447 H HN -0.049 nan 8.280 nan 0.000 0.521 448 P HA 0.042 nan 4.420 nan 0.000 0.271 448 P C -0.401 176.904 177.300 0.007 0.000 1.220 448 P CA 0.284 63.484 63.100 0.166 0.000 0.768 448 P CB 1.567 33.604 31.700 0.562 0.000 0.848 449 L N 2.602 123.600 121.223 -0.374 0.000 2.422 449 L HA 0.742 5.064 4.340 -0.029 0.000 0.264 449 L C 0.653 177.371 176.870 -0.254 0.000 0.984 449 L CA -0.432 54.279 54.840 -0.214 0.000 0.819 449 L CB 2.186 44.127 42.059 -0.196 0.000 1.330 449 L HN 0.738 nan 8.230 nan 0.000 0.410 450 G N 0.991 109.792 108.800 0.002 0.000 2.610 450 G HA2 0.315 4.258 3.960 -0.029 0.000 0.304 450 G HA3 0.315 4.258 3.960 -0.029 0.000 0.304 450 G C 0.420 175.512 174.900 0.319 0.000 1.309 450 G CA -0.250 44.903 45.100 0.087 0.000 0.906 450 G HN 1.503 nan 8.290 nan 0.000 0.521 451 G N -3.389 105.595 108.800 0.306 0.000 2.339 451 G HA2 0.126 4.068 3.960 -0.029 0.000 0.209 451 G HA3 0.126 4.068 3.960 -0.029 0.000 0.209 451 G C 0.407 175.410 174.900 0.173 0.000 1.015 451 G CA 1.060 46.385 45.100 0.374 0.000 0.635 451 G HN 2.163 nan 8.290 nan 0.000 0.499 452 V N 2.004 121.978 119.914 0.100 0.000 2.546 452 V HA 0.484 4.587 4.120 -0.029 0.000 0.260 452 V C -0.011 176.097 176.094 0.023 0.000 0.933 452 V CA -0.671 61.648 62.300 0.031 0.000 0.994 452 V CB 1.073 32.883 31.823 -0.022 0.000 1.160 452 V HN 0.286 nan 8.190 nan 0.000 0.523 453 L N 2.209 123.447 121.223 0.025 0.000 2.453 453 L HA 0.239 4.562 4.340 -0.029 0.000 0.272 453 L C 0.225 177.084 176.870 -0.018 0.000 1.182 453 L CA 0.255 55.096 54.840 0.002 0.000 0.858 453 L CB 0.556 42.614 42.059 -0.002 0.000 1.120 453 L HN 0.480 nan 8.230 nan 0.000 0.474 454 L N 5.322 126.523 121.223 -0.035 0.000 2.578 454 L HA -0.046 4.277 4.340 -0.029 0.000 0.279 454 L C 1.369 178.197 176.870 -0.070 0.000 1.227 454 L CA 1.040 55.845 54.840 -0.058 0.000 0.900 454 L CB -0.617 41.390 42.059 -0.086 0.000 1.144 454 L HN 0.835 nan 8.230 nan 0.000 0.496 455 N N 1.913 120.573 118.700 -0.068 0.000 2.828 455 N HA -0.255 4.468 4.740 -0.029 0.000 0.248 455 N C 0.511 175.996 175.510 -0.041 0.000 1.044 455 N CA 1.499 54.510 53.050 -0.065 0.000 0.851 455 N CB -0.224 38.208 38.487 -0.091 0.000 1.136 455 N HN 0.814 nan 8.380 nan 0.000 0.572 456 K N -0.831 119.551 120.400 -0.030 0.000 2.537 456 K HA 0.294 4.596 4.320 -0.029 0.000 0.216 456 K C 1.658 178.253 176.600 -0.009 0.000 1.349 456 K CA 0.469 56.745 56.287 -0.017 0.000 0.841 456 K CB -0.166 32.326 32.500 -0.014 0.000 1.659 456 K HN 0.102 nan 8.250 nan 0.000 0.435 457 A N 1.556 124.372 122.820 -0.007 0.000 2.021 457 A HA 0.019 4.322 4.320 -0.029 0.000 0.216 457 A C 1.273 178.849 177.584 -0.013 0.000 1.163 457 A CA 1.254 53.287 52.037 -0.007 0.000 0.676 457 A CB -0.296 18.701 19.000 -0.005 0.000 0.818 457 A HN 0.483 nan 8.150 nan 0.000 0.453 458 T N -2.091 112.455 114.554 -0.012 0.000 2.905 458 T HA 0.501 4.834 4.350 -0.029 0.000 0.283 458 T C -0.137 174.562 174.700 -0.001 0.000 1.031 458 T CA -0.208 61.889 62.100 -0.005 0.000 1.002 458 T CB 1.293 70.166 68.868 0.008 0.000 1.200 458 T HN 0.272 nan 8.240 nan 0.000 0.560 459 D N -0.239 120.174 120.400 0.021 0.000 2.376 459 D HA 0.067 4.690 4.640 -0.029 0.000 0.268 459 D C 0.808 177.097 176.300 -0.018 0.000 1.252 459 D CA -0.671 53.347 54.000 0.029 0.000 1.041 459 D CB -0.177 40.673 40.800 0.084 0.000 1.109 459 D HN 0.689 nan 8.370 nan 0.000 0.552 460 N N -1.516 117.146 118.700 -0.064 0.000 2.521 460 N HA -0.041 4.682 4.740 -0.029 0.000 0.188 460 N C -0.060 175.027 175.510 -0.706 0.000 1.146 460 N CA 0.051 52.894 53.050 -0.345 0.000 0.893 460 N CB -0.029 38.211 38.487 -0.412 0.000 0.975 460 N HN 0.264 nan 8.380 nan 0.000 0.451 461 F N -1.027 118.946 119.950 0.038 0.000 2.775 461 F HA 0.347 4.856 4.527 -0.029 0.000 0.313 461 F C 1.339 177.189 175.800 0.084 0.000 1.121 461 F CA -0.003 58.026 58.000 0.047 0.000 1.206 461 F CB 0.929 39.963 39.000 0.056 0.000 1.052 461 F HN -0.068 nan 8.300 nan 0.000 0.524 462 G N 0.855 109.743 108.800 0.147 0.000 2.176 462 G HA2 -0.284 3.659 3.960 -0.029 0.000 0.253 462 G HA3 -0.284 3.659 3.960 -0.029 0.000 0.253 462 G C 0.459 175.467 174.900 0.181 0.000 0.979 462 G CA -0.495 44.697 45.100 0.153 0.000 0.641 462 G HN 0.320 nan 8.290 nan 0.000 0.530 463 R N -0.206 120.403 120.500 0.181 0.000 2.490 463 R HA 0.493 4.816 4.340 -0.029 0.000 0.280 463 R C 0.432 176.713 176.300 -0.033 0.000 1.077 463 R CA -0.359 55.765 56.100 0.041 0.000 1.065 463 R CB 0.677 31.007 30.300 0.049 0.000 1.003 463 R HN 0.232 nan 8.270 nan 0.000 0.470 464 L N 5.676 126.828 121.223 -0.117 0.000 2.302 464 L HA 0.177 4.499 4.340 -0.029 0.000 0.285 464 L C -1.156 175.684 176.870 -0.049 0.000 1.090 464 L CA -1.648 53.158 54.840 -0.057 0.000 0.866 464 L CB 1.041 43.071 42.059 -0.050 0.000 1.244 464 L HN 0.435 nan 8.230 nan 0.000 0.435 465 P HA -0.177 nan 4.420 nan 0.000 0.219 465 P C 0.719 177.966 177.300 -0.089 0.000 1.146 465 P CA 1.220 64.291 63.100 -0.047 0.000 0.808 465 P CB 0.457 32.141 31.700 -0.026 0.000 0.779 466 E N -1.476 118.651 120.200 -0.120 0.000 2.347 466 E HA -0.067 4.266 4.350 -0.029 0.000 0.196 466 E C -0.056 176.173 176.600 -0.618 0.000 1.008 466 E CA 0.838 57.036 56.400 -0.337 0.000 0.852 466 E CB -0.504 28.980 29.700 -0.360 0.000 0.783 466 E HN 0.460 nan 8.360 nan 0.000 0.505 467 Y N -0.544 119.746 120.300 -0.018 0.000 2.609 467 Y HA 0.316 4.849 4.550 -0.028 0.000 0.350 467 Y C -2.406 173.489 175.900 -0.010 0.000 1.050 467 Y CA -3.358 54.771 58.100 0.048 0.000 1.290 467 Y CB 1.044 39.536 38.460 0.053 0.000 1.094 467 Y HN -0.143 nan 8.280 nan 0.000 0.583 468 P HA 0.087 nan 4.420 nan 0.000 0.262 468 P C 0.985 178.317 177.300 0.053 0.000 1.182 468 P CA 1.761 64.868 63.100 0.012 0.000 0.761 468 P CB 0.689 32.413 31.700 0.039 0.000 0.795 469 G N 2.096 110.772 108.800 -0.207 0.000 2.213 469 G HA2 -0.190 3.753 3.960 -0.029 0.000 0.226 469 G HA3 -0.190 3.753 3.960 -0.029 0.000 0.226 469 G C -0.178 174.419 174.900 -0.504 0.000 0.992 469 G CA -0.500 44.507 45.100 -0.154 0.000 0.632 469 G HN 0.452 nan 8.290 nan 0.000 0.511 470 L N 0.680 121.511 121.223 -0.654 0.000 2.289 470 L HA 0.734 5.057 4.340 -0.029 0.000 0.285 470 L C -0.219 176.253 176.870 -0.663 0.000 1.049 470 L CA -1.033 53.481 54.840 -0.544 0.000 0.804 470 L CB 0.999 42.860 42.059 -0.329 0.000 1.195 470 L HN 0.154 nan 8.230 nan 0.000 0.428 471 Y N 1.531 121.720 120.300 -0.184 0.000 2.524 471 Y HA 0.569 5.102 4.550 -0.029 0.000 0.347 471 Y C -0.281 175.684 175.900 0.107 0.000 1.005 471 Y CA -0.973 57.062 58.100 -0.109 0.000 1.025 471 Y CB 2.309 40.578 38.460 -0.319 0.000 1.275 471 Y HN 0.102 nan 8.280 nan 0.000 0.460 472 V N 2.629 122.708 119.914 0.275 0.000 2.495 472 V HA 0.400 4.502 4.120 -0.029 0.000 0.298 472 V C -0.021 176.206 176.094 0.221 0.000 1.031 472 V CA -0.723 61.720 62.300 0.238 0.000 0.871 472 V CB 1.565 33.450 31.823 0.103 0.000 0.988 472 V HN 0.719 nan 8.190 nan 0.000 0.432 473 V N -0.109 119.934 119.914 0.215 0.000 3.199 473 V HA 0.430 4.533 4.120 -0.029 0.000 0.331 473 V C -0.075 176.081 176.094 0.103 0.000 1.446 473 V CA -0.130 62.264 62.300 0.157 0.000 1.120 473 V CB 0.120 32.045 31.823 0.170 0.000 1.051 473 V HN 0.812 nan 8.190 nan 0.000 0.495 474 D N 0.163 120.628 120.400 0.107 0.000 2.723 474 D HA 0.468 5.091 4.640 -0.029 0.000 0.247 474 D C 1.585 177.936 176.300 0.084 0.000 1.134 474 D CA 0.158 54.217 54.000 0.097 0.000 1.099 474 D CB 0.721 41.589 40.800 0.114 0.000 1.287 474 D HN -0.015 nan 8.370 nan 0.000 0.634 475 G N -0.989 107.868 108.800 0.095 0.000 2.535 475 G HA2 -0.179 3.764 3.960 -0.029 0.000 0.218 475 G HA3 -0.179 3.764 3.960 -0.029 0.000 0.218 475 G C 1.285 176.236 174.900 0.084 0.000 1.122 475 G CA 1.250 46.399 45.100 0.082 0.000 0.769 475 G HN 0.538 nan 8.290 nan 0.000 0.549 476 S N 0.218 115.978 115.700 0.100 0.000 2.447 476 S HA 0.050 4.502 4.470 -0.029 0.000 0.233 476 S C 2.182 176.824 174.600 0.069 0.000 1.006 476 S CA 0.542 58.806 58.200 0.108 0.000 0.957 476 S CB -0.250 63.000 63.200 0.084 0.000 0.773 476 S HN 0.320 nan 8.310 nan 0.000 0.507 477 L N 1.222 122.472 121.223 0.046 0.000 2.217 477 L HA 0.121 4.444 4.340 -0.029 0.000 0.211 477 L C 0.575 177.440 176.870 -0.008 0.000 1.107 477 L CA 0.203 55.053 54.840 0.017 0.000 0.783 477 L CB -0.419 41.649 42.059 0.014 0.000 0.919 477 L HN 0.212 nan 8.230 nan 0.000 0.442 478 V N 1.600 121.509 119.914 -0.008 0.000 2.583 478 V HA 0.114 4.216 4.120 -0.029 0.000 0.287 478 V C -1.780 174.281 176.094 -0.055 0.000 1.051 478 V CA -1.133 61.143 62.300 -0.040 0.000 1.010 478 V CB 0.833 32.637 31.823 -0.032 0.000 0.988 478 V HN 0.062 nan 8.190 nan 0.000 0.478 479 P HA 0.160 nan 4.420 nan 0.000 0.230 479 P C 1.002 178.256 177.300 -0.077 0.000 1.791 479 P CA 0.851 63.908 63.100 -0.071 0.000 1.020 479 P CB 0.187 31.834 31.700 -0.088 0.000 1.977 480 G N 0.784 109.513 108.800 -0.120 0.000 2.353 480 G HA2 -0.288 3.654 3.960 -0.029 0.000 0.258 480 G HA3 -0.288 3.654 3.960 -0.029 0.000 0.258 480 G C 0.292 175.100 174.900 -0.153 0.000 1.013 480 G CA 0.166 45.146 45.100 -0.200 0.000 0.622 480 G HN 0.655 nan 8.290 nan 0.000 0.535 481 N N -1.163 117.510 118.700 -0.045 0.000 2.521 481 N HA 0.343 5.066 4.740 -0.029 0.000 0.269 481 N C 0.407 175.992 175.510 0.125 0.000 1.079 481 N CA 0.267 53.352 53.050 0.058 0.000 0.980 481 N CB 1.681 40.269 38.487 0.167 0.000 1.667 481 N HN 0.699 nan 8.380 nan 0.000 0.498 482 V N 0.113 120.088 119.914 0.101 0.000 3.477 482 V HA 0.488 4.591 4.120 -0.029 0.000 0.297 482 V C 1.245 177.383 176.094 0.074 0.000 1.433 482 V CA 0.706 63.081 62.300 0.126 0.000 1.052 482 V CB 0.150 31.978 31.823 0.009 0.000 0.895 482 V HN 0.887 nan 8.190 nan 0.000 0.438 483 G N 0.815 109.526 108.800 -0.149 0.000 2.184 483 G HA2 -0.169 3.773 3.960 -0.029 0.000 0.264 483 G HA3 -0.169 3.773 3.960 -0.029 0.000 0.264 483 G C 0.260 174.607 174.900 -0.922 0.000 0.975 483 G CA 0.978 45.452 45.100 -1.044 0.000 0.642 483 G HN 1.896 nan 8.290 nan 0.000 0.536 484 V N -4.779 114.811 119.914 -0.539 0.000 3.203 484 V HA 0.644 4.747 4.120 -0.029 0.000 0.305 484 V C 0.032 175.869 176.094 -0.428 0.000 1.361 484 V CA -1.519 60.421 62.300 -0.600 0.000 1.066 484 V CB 1.090 32.501 31.823 -0.686 0.000 1.085 484 V HN 0.150 nan 8.190 nan 0.000 0.456 485 N N 2.865 121.291 118.700 -0.456 0.000 2.411 485 N HA 0.158 4.881 4.740 -0.029 0.000 0.261 485 N C -1.748 173.439 175.510 -0.539 0.000 1.248 485 N CA -0.057 52.685 53.050 -0.514 0.000 0.885 485 N CB 1.375 39.606 38.487 -0.426 0.000 1.062 485 N HN 0.678 nan 8.380 nan 0.000 0.471 486 P HA -0.094 nan 4.420 nan 0.000 0.231 486 P C 1.325 178.475 177.300 -0.250 0.000 1.168 486 P CA 0.760 63.664 63.100 -0.328 0.000 0.779 486 P CB -0.022 31.528 31.700 -0.250 0.000 0.844 487 F N -0.175 119.551 119.950 -0.374 0.000 2.234 487 F HA -0.059 4.451 4.527 -0.027 0.000 0.299 487 F C 1.762 177.312 175.800 -0.417 0.000 1.087 487 F CA 0.475 58.125 58.000 -0.583 0.000 1.340 487 F CB -2.005 36.290 39.000 -1.174 0.000 1.031 487 F HN -0.314 nan 8.300 nan 0.000 0.500 488 V N 0.879 120.679 119.914 -0.191 0.000 2.343 488 V HA -0.272 3.831 4.120 -0.029 0.000 0.247 488 V C 2.469 178.638 176.094 0.125 0.000 1.051 488 V CA 2.468 64.781 62.300 0.021 0.000 1.036 488 V CB -1.173 30.600 31.823 -0.083 0.000 0.654 488 V HN 0.518 nan 8.190 nan 0.000 0.451 489 T N 0.278 114.896 114.554 0.106 0.000 2.746 489 T HA -0.128 4.205 4.350 -0.029 0.000 0.267 489 T C 1.814 176.549 174.700 0.057 0.000 1.039 489 T CA 1.762 63.983 62.100 0.202 0.000 1.142 489 T CB -0.264 68.714 68.868 0.182 0.000 0.866 489 T HN 0.345 nan 8.240 nan 0.000 0.444 490 I N 1.123 121.702 120.570 0.015 0.000 2.226 490 I HA -0.183 3.970 4.170 -0.029 0.000 0.245 490 I C 2.701 178.816 176.117 -0.003 0.000 1.100 490 I CA 1.154 62.459 61.300 0.008 0.000 1.374 490 I CB -0.709 37.302 38.000 0.018 0.000 1.057 490 I HN 0.260 nan 8.210 nan 0.000 0.413 491 T N 0.807 115.365 114.554 0.005 0.000 2.708 491 T HA -0.154 4.178 4.350 -0.029 0.000 0.266 491 T C 2.055 176.724 174.700 -0.053 0.000 1.037 491 T CA 1.524 63.616 62.100 -0.013 0.000 1.146 491 T CB -0.328 68.572 68.868 0.054 0.000 0.865 491 T HN 0.477 nan 8.240 nan 0.000 0.435 492 A N 0.982 123.753 122.820 -0.082 0.000 1.930 492 A HA 0.050 4.353 4.320 -0.029 0.000 0.217 492 A C 2.211 179.619 177.584 -0.294 0.000 1.175 492 A CA 0.975 52.871 52.037 -0.234 0.000 0.627 492 A CB -0.712 17.905 19.000 -0.638 0.000 0.815 492 A HN 0.351 nan 8.150 nan 0.000 0.443 493 L N -0.310 120.781 121.223 -0.219 0.000 2.056 493 L HA -0.035 4.288 4.340 -0.029 0.000 0.207 493 L C 2.765 179.546 176.870 -0.150 0.000 1.078 493 L CA 1.909 56.648 54.840 -0.168 0.000 0.749 493 L CB -0.922 41.099 42.059 -0.065 0.000 0.901 493 L HN 0.369 nan 8.230 nan 0.000 0.433 494 A N -1.122 121.636 122.820 -0.103 0.000 1.902 494 A HA -0.165 4.138 4.320 -0.029 0.000 0.217 494 A C 2.132 179.644 177.584 -0.121 0.000 1.181 494 A CA 1.443 53.434 52.037 -0.077 0.000 0.623 494 A CB -0.457 18.507 19.000 -0.059 0.000 0.818 494 A HN 0.466 nan 8.150 nan 0.000 0.443 495 E N -0.304 119.810 120.200 -0.144 0.000 2.058 495 E HA -0.240 4.093 4.350 -0.029 0.000 0.194 495 E C 2.211 178.567 176.600 -0.407 0.000 0.997 495 E CA 1.386 57.704 56.400 -0.136 0.000 0.801 495 E CB -0.421 29.286 29.700 0.012 0.000 0.746 495 E HN 0.682 nan 8.360 nan 0.000 0.450 496 R N 1.017 121.028 120.500 -0.815 0.000 2.094 496 R HA -0.161 4.162 4.340 -0.029 0.000 0.239 496 R C 1.942 178.029 176.300 -0.355 0.000 1.137 496 R CA 2.060 57.462 56.100 -1.164 0.000 0.943 496 R CB -0.283 29.515 30.300 -0.837 0.000 0.850 496 R HN 0.216 nan 8.270 nan 0.000 0.433 497 N N -0.485 118.135 118.700 -0.134 0.000 2.084 497 N HA -0.161 4.562 4.740 -0.029 0.000 0.190 497 N C 1.848 177.370 175.510 0.019 0.000 1.030 497 N CA 1.414 54.511 53.050 0.079 0.000 0.849 497 N CB -0.091 38.456 38.487 0.101 0.000 1.012 497 N HN 0.189 nan 8.380 nan 0.000 0.423 498 M N 0.984 120.556 119.600 -0.046 0.000 2.159 498 M HA -0.126 4.336 4.480 -0.029 0.000 0.263 498 M C 1.571 177.837 176.300 -0.057 0.000 1.063 498 M CA 1.270 56.533 55.300 -0.061 0.000 1.110 498 M CB -1.024 31.524 32.600 -0.087 0.000 1.374 498 M HN 0.102 nan 8.290 nan 0.000 0.411 499 D N 0.515 120.884 120.400 -0.051 0.000 2.092 499 D HA -0.201 4.422 4.640 -0.029 0.000 0.193 499 D C 1.948 178.224 176.300 -0.041 0.000 0.994 499 D CA 1.529 55.527 54.000 -0.004 0.000 0.828 499 D CB 0.051 40.901 40.800 0.084 0.000 0.963 499 D HN 0.186 nan 8.370 nan 0.000 0.450 500 K N 0.256 120.602 120.400 -0.090 0.000 2.057 500 K HA 0.008 4.311 4.320 -0.029 0.000 0.206 500 K C 2.244 178.740 176.600 -0.173 0.000 1.050 500 K CA 0.936 57.088 56.287 -0.225 0.000 0.935 500 K CB -0.534 31.615 32.500 -0.585 0.000 0.715 500 K HN 0.229 nan 8.250 nan 0.000 0.439 501 I N 0.225 120.737 120.570 -0.097 0.000 2.202 501 I HA -0.215 3.937 4.170 -0.029 0.000 0.242 501 I C 2.144 178.229 176.117 -0.054 0.000 1.091 501 I CA 1.156 62.419 61.300 -0.062 0.000 1.368 501 I CB -0.156 37.769 38.000 -0.124 0.000 1.058 501 I HN 0.113 nan 8.210 nan 0.000 0.410 502 I N 0.356 120.892 120.570 -0.057 0.000 2.315 502 I HA -0.254 3.899 4.170 -0.029 0.000 0.248 502 I C 2.653 178.754 176.117 -0.027 0.000 1.117 502 I CA 1.606 62.883 61.300 -0.039 0.000 1.404 502 I CB -0.266 37.707 38.000 -0.045 0.000 1.071 502 I HN 0.305 nan 8.210 nan 0.000 0.419 503 S N -1.007 114.670 115.700 -0.038 0.000 2.436 503 S HA -0.019 4.433 4.470 -0.029 0.000 0.228 503 S C 1.883 176.463 174.600 -0.034 0.000 1.014 503 S CA 1.018 59.199 58.200 -0.032 0.000 0.950 503 S CB 0.004 63.183 63.200 -0.034 0.000 0.784 503 S HN 0.288 nan 8.310 nan 0.000 0.504 504 S N 1.443 117.116 115.700 -0.046 0.000 2.506 504 S HA 0.170 4.622 4.470 -0.029 0.000 0.230 504 S C 0.931 175.534 174.600 0.006 0.000 1.066 504 S CA 0.465 58.644 58.200 -0.036 0.000 0.940 504 S CB -0.103 63.050 63.200 -0.079 0.000 0.818 504 S HN 0.500 nan 8.310 nan 0.000 0.518 505 D N 0.734 121.153 120.400 0.032 0.000 2.338 505 D HA 0.318 4.940 4.640 -0.029 0.000 0.208 505 D C 0.608 176.954 176.300 0.077 0.000 0.997 505 D CA 0.392 54.442 54.000 0.083 0.000 0.880 505 D CB 0.395 41.301 40.800 0.176 0.000 0.980 505 D HN 0.332 nan 8.370 nan 0.000 0.509 506 I N 0.000 120.600 120.570 0.051 0.000 2.984 506 I HA 0.000 4.153 4.170 -0.029 0.000 0.288 506 I CA 0.000 61.330 61.300 0.049 0.000 1.566 506 I CB 0.000 38.028 38.000 0.046 0.000 1.214 506 I HN 0.000 nan 8.210 nan 0.000 0.494