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 3aop_1_A DATA FIRST_RESID 82 DATA SEQUENCE LRCRLPGGVI TTKQWQAIDK FAGENTIYGS IRLTNRQTFQ FHGILXXXXX DATA SEQUENCE PVHQMLHSVG LDALXXXNDM NRNVLCTSNP YESQLHAEAY EWAKKISEHL DATA SEQUENCE LPXXXXXXXX XXXXXXXXXX XXXXXXXXXX LPRKFKTTVV IPPQNDIDLH DATA SEQUENCE ANDMNFVAIA ENGKLVGFNL LVGGGLSIEH GNKKTYARTA SEFGYLPLEH DATA SEQUENCE TLAVAEAVVT TQRDWGNRTD RKNAKTKYTL ERVGVETFKA EVERRAGIKF DATA SEQUENCE EPIRPYEFTG RGDRIGWVKG IDDNWHLTLF IENGRILDYP ARPLKTGLLE DATA SEQUENCE IAKIHKGDFR ITANQNLIIA GVPESEKAKI EKIAKESGLM NAVTPQRENS DATA SEQUENCE MACVSFPTCP LAMAEAERFL PSFIDNIDNL MAKHGVSDEH IVMRVTGCPN DATA SEQUENCE GCGRAMLAEV GLVGKAPGRY NLHLGGNRIG TRIPRMYKEN ITEPEILASL DATA SEQUENCE DELIGRWAKE REAGEGFGDF TVRAGIIRPV LDPARDLWD 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 82 L HA 0.000 nan 4.340 nan 0.000 0.249 82 L C 0.000 176.774 176.870 -0.160 0.000 1.165 82 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 82 L CB 0.000 42.141 42.059 0.137 0.000 0.961 83 R N 3.431 123.803 120.500 -0.212 0.000 2.513 83 R HA 0.548 4.888 4.340 0.000 0.000 0.301 83 R C -1.074 174.991 176.300 -0.393 0.000 0.968 83 R CA -0.326 55.567 56.100 -0.346 0.000 0.872 83 R CB 1.861 32.019 30.300 -0.236 0.000 1.177 83 R HN 0.740 nan 8.270 nan 0.000 0.444 84 C N 3.628 122.526 119.300 -0.670 0.000 2.466 84 C HA 0.401 4.861 4.460 0.000 0.000 0.379 84 C C 0.431 175.209 174.990 -0.353 0.000 1.251 84 C CA -0.498 58.176 59.018 -0.573 0.000 2.263 84 C CB 0.514 27.662 27.740 -0.985 0.000 2.511 84 C HN 0.859 nan 8.230 nan 0.000 0.573 85 R N 3.638 124.026 120.500 -0.186 0.000 2.267 85 R HA 0.520 4.860 4.340 0.000 0.000 0.319 85 R C -1.261 175.002 176.300 -0.062 0.000 1.067 85 R CA -0.252 55.792 56.100 -0.093 0.000 0.936 85 R CB 0.358 30.637 30.300 -0.035 0.000 1.006 85 R HN 0.702 nan 8.270 nan 0.000 0.452 86 L N 7.954 129.156 121.223 -0.035 0.000 2.457 86 L HA 0.347 4.687 4.340 0.000 0.000 0.259 86 L C -2.401 174.518 176.870 0.082 0.000 1.377 86 L CA -1.745 53.117 54.840 0.037 0.000 0.887 86 L CB 1.654 43.736 42.059 0.038 0.000 1.085 86 L HN 0.559 nan 8.230 nan 0.000 0.509 87 P HA 0.116 nan 4.420 nan 0.000 0.260 87 P C 1.001 178.463 177.300 0.270 0.000 1.172 87 P CA 1.479 64.663 63.100 0.139 0.000 0.760 87 P CB 0.675 32.427 31.700 0.087 0.000 0.773 88 G N 3.286 112.217 108.800 0.219 0.000 2.196 88 G HA2 -0.244 3.717 3.960 0.000 0.000 0.268 88 G HA3 -0.244 3.717 3.960 0.000 0.000 0.268 88 G C 0.922 175.904 174.900 0.136 0.000 0.975 88 G CA 0.526 45.769 45.100 0.240 0.000 0.648 88 G HN 1.045 nan 8.290 nan 0.000 0.538 89 G N -2.315 106.557 108.800 0.119 0.000 2.175 89 G HA2 -0.069 3.891 3.960 0.000 0.000 0.265 89 G HA3 -0.069 3.891 3.960 0.000 0.000 0.265 89 G C 0.470 175.421 174.900 0.086 0.000 0.979 89 G CA 0.762 45.920 45.100 0.096 0.000 0.663 89 G HN 1.685 nan 8.290 nan 0.000 0.533 90 V N 1.288 121.228 119.914 0.042 0.000 2.427 90 V HA 0.592 4.712 4.120 0.000 0.000 0.268 90 V C 0.630 176.780 176.094 0.092 0.000 1.046 90 V CA 0.125 62.410 62.300 -0.024 0.000 0.970 90 V CB 1.468 33.104 31.823 -0.313 0.000 1.001 90 V HN 0.429 nan 8.190 nan 0.000 0.476 91 I N 4.939 125.585 120.570 0.127 0.000 2.533 91 I HA 0.528 4.698 4.170 0.000 0.000 0.290 91 I C 0.588 176.749 176.117 0.073 0.000 1.056 91 I CA -0.264 61.134 61.300 0.164 0.000 1.057 91 I CB 2.434 40.615 38.000 0.302 0.000 1.240 91 I HN 0.766 nan 8.210 nan 0.000 0.423 92 T N 1.532 116.107 114.554 0.035 0.000 2.828 92 T HA 0.128 4.478 4.350 0.000 0.000 0.290 92 T C 1.320 175.943 174.700 -0.128 0.000 1.019 92 T CA 0.215 62.282 62.100 -0.055 0.000 1.031 92 T CB 1.132 69.983 68.868 -0.028 0.000 1.001 92 T HN 0.778 nan 8.240 nan 0.000 0.531 93 T N -1.217 113.187 114.554 -0.249 0.000 2.915 93 T HA -0.088 4.262 4.350 0.000 0.000 0.269 93 T C 1.778 176.445 174.700 -0.055 0.000 1.071 93 T CA 1.127 63.050 62.100 -0.295 0.000 1.132 93 T CB -0.356 68.335 68.868 -0.296 0.000 0.878 93 T HN 0.754 nan 8.240 nan 0.000 0.479 94 K N 1.145 121.524 120.400 -0.036 0.000 2.057 94 K HA -0.069 4.251 4.320 0.000 0.000 0.206 94 K C 2.573 179.188 176.600 0.024 0.000 1.050 94 K CA 1.122 57.410 56.287 0.002 0.000 0.935 94 K CB -0.184 32.311 32.500 -0.009 0.000 0.715 94 K HN 0.416 nan 8.250 nan 0.000 0.439 95 Q N -0.463 119.355 119.800 0.029 0.000 2.084 95 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 95 Q C 1.832 177.844 176.000 0.022 0.000 0.978 95 Q CA 1.498 57.322 55.803 0.033 0.000 0.844 95 Q CB -0.283 28.491 28.738 0.061 0.000 0.898 95 Q HN 0.519 nan 8.270 nan 0.000 0.426 96 W N 1.814 123.059 121.300 -0.092 0.000 2.335 96 W HA -0.240 4.420 4.660 0.000 0.000 0.311 96 W C 1.558 178.056 176.519 -0.036 0.000 1.213 96 W CA 1.719 59.019 57.345 -0.075 0.000 1.274 96 W CB -0.067 29.361 29.460 -0.053 0.000 1.148 96 W HN 0.280 nan 8.180 nan 0.000 0.498 97 Q N -0.039 119.840 119.800 0.131 0.000 2.170 97 Q HA -0.167 4.173 4.340 0.000 0.000 0.203 97 Q C 2.465 178.451 176.000 -0.024 0.000 0.976 97 Q CA 1.852 57.698 55.803 0.072 0.000 0.858 97 Q CB -0.493 28.301 28.738 0.093 0.000 0.907 97 Q HN 0.263 nan 8.270 nan 0.000 0.433 98 A N 1.459 124.258 122.820 -0.034 0.000 1.873 98 A HA -0.154 4.166 4.320 0.000 0.000 0.215 98 A C 2.111 179.666 177.584 -0.047 0.000 1.186 98 A CA 1.351 53.373 52.037 -0.024 0.000 0.616 98 A CB -0.749 18.246 19.000 -0.007 0.000 0.823 98 A HN 0.543 nan 8.150 nan 0.000 0.442 99 I N -1.916 118.555 120.570 -0.165 0.000 2.439 99 I HA -0.127 4.043 4.170 0.000 0.000 0.251 99 I C 1.867 177.890 176.117 -0.156 0.000 1.139 99 I CA 2.360 63.567 61.300 -0.154 0.000 1.438 99 I CB -0.513 37.114 38.000 -0.621 0.000 1.085 99 I HN 0.291 nan 8.210 nan 0.000 0.427 100 D N 1.541 121.736 120.400 -0.342 0.000 2.117 100 D HA -0.280 4.360 4.640 0.000 0.000 0.197 100 D C 2.278 178.531 176.300 -0.078 0.000 0.987 100 D CA 1.707 55.564 54.000 -0.238 0.000 0.829 100 D CB -0.045 40.648 40.800 -0.178 0.000 0.961 100 D HN 0.410 nan 8.370 nan 0.000 0.460 101 K N -0.898 119.473 120.400 -0.049 0.000 2.001 101 K HA -0.170 4.150 4.320 0.000 0.000 0.208 101 K C 2.103 178.666 176.600 -0.061 0.000 1.048 101 K CA 1.079 57.345 56.287 -0.034 0.000 0.932 101 K CB -0.470 32.024 32.500 -0.009 0.000 0.715 101 K HN 0.193 nan 8.250 nan 0.000 0.437 102 F N 1.506 121.342 119.950 -0.191 0.000 2.126 102 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 102 F C 2.047 177.604 175.800 -0.405 0.000 1.096 102 F CA 1.684 59.496 58.000 -0.314 0.000 1.255 102 F CB -0.510 38.231 39.000 -0.431 0.000 0.997 102 F HN 0.161 nan 8.300 nan 0.000 0.479 103 A N 0.230 122.974 122.820 -0.127 0.000 1.883 103 A HA -0.131 4.189 4.320 0.000 0.000 0.217 103 A C 2.495 180.010 177.584 -0.114 0.000 1.186 103 A CA 1.929 53.931 52.037 -0.057 0.000 0.624 103 A CB -1.825 17.299 19.000 0.207 0.000 0.822 103 A HN 0.515 nan 8.150 nan 0.000 0.444 104 G N -0.976 107.760 108.800 -0.107 0.000 2.408 104 G HA2 -0.110 3.850 3.960 0.000 0.000 0.217 104 G HA3 -0.110 3.850 3.960 0.000 0.000 0.217 104 G C 1.434 176.239 174.900 -0.159 0.000 1.150 104 G CA 0.977 46.016 45.100 -0.102 0.000 0.776 104 G HN 0.665 nan 8.290 nan 0.000 0.542 105 E N -0.200 119.854 120.200 -0.242 0.000 2.307 105 E HA 0.049 4.399 4.350 0.000 0.000 0.195 105 E C 0.974 177.347 176.600 -0.378 0.000 0.975 105 E CA 0.245 56.486 56.400 -0.265 0.000 0.878 105 E CB 0.249 29.815 29.700 -0.223 0.000 0.845 105 E HN 0.331 nan 8.360 nan 0.000 0.488 106 N N 0.399 118.703 118.700 -0.660 0.000 2.234 106 N HA 0.021 4.761 4.740 0.000 0.000 0.227 106 N C -0.852 174.325 175.510 -0.555 0.000 1.151 106 N CA 0.130 52.713 53.050 -0.778 0.000 0.865 106 N CB 1.370 38.968 38.487 -1.482 0.000 1.066 106 N HN 0.033 nan 8.380 nan 0.000 0.515 107 T N -3.506 110.845 114.554 -0.339 0.000 2.906 107 T HA 0.474 4.824 4.350 0.000 0.000 0.295 107 T C 1.044 175.712 174.700 -0.053 0.000 1.061 107 T CA -0.776 61.263 62.100 -0.102 0.000 1.000 107 T CB 1.224 70.115 68.868 0.039 0.000 1.103 107 T HN -0.130 nan 8.240 nan 0.000 0.486 108 I N 0.063 120.624 120.570 -0.014 0.000 2.226 108 I HA -0.106 4.064 4.170 0.000 0.000 0.245 108 I C 1.693 177.677 176.117 -0.223 0.000 1.100 108 I CA 1.486 62.695 61.300 -0.152 0.000 1.374 108 I CB -0.263 37.592 38.000 -0.243 0.000 1.057 108 I HN 0.703 nan 8.210 nan 0.000 0.413 109 Y N 0.445 120.785 120.300 0.066 0.000 2.475 109 Y HA 0.135 4.685 4.550 -0.000 0.000 0.289 109 Y C 2.045 177.972 175.900 0.046 0.000 1.121 109 Y CA 0.661 58.804 58.100 0.071 0.000 1.257 109 Y CB -0.332 38.203 38.460 0.124 0.000 1.026 109 Y HN 0.285 nan 8.280 nan 0.000 0.555 110 G N 0.594 109.487 108.800 0.155 0.000 2.166 110 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 110 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 110 G C 0.258 175.219 174.900 0.101 0.000 0.986 110 G CA 0.485 45.628 45.100 0.071 0.000 0.683 110 G HN 0.490 nan 8.290 nan 0.000 0.527 111 S N -0.966 114.848 115.700 0.191 0.000 2.681 111 S HA 0.831 5.301 4.470 0.000 0.000 0.299 111 S C -0.150 174.574 174.600 0.206 0.000 1.113 111 S CA -1.042 57.257 58.200 0.166 0.000 1.013 111 S CB 2.492 65.800 63.200 0.181 0.000 1.076 111 S HN 0.531 nan 8.310 nan 0.000 0.534 112 I N 1.454 122.099 120.570 0.126 0.000 2.389 112 I HA 0.446 4.616 4.170 0.000 0.000 0.288 112 I C -0.313 175.858 176.117 0.090 0.000 0.999 112 I CA -0.618 60.711 61.300 0.049 0.000 1.129 112 I CB 1.681 39.620 38.000 -0.100 0.000 1.288 112 I HN 0.560 nan 8.210 nan 0.000 0.444 113 R N 7.524 128.076 120.500 0.086 0.000 2.246 113 R HA 0.514 4.854 4.340 0.000 0.000 0.332 113 R C -1.409 174.946 176.300 0.092 0.000 0.974 113 R CA -0.406 55.764 56.100 0.116 0.000 0.837 113 R CB 0.497 30.923 30.300 0.210 0.000 1.145 113 R HN 0.568 nan 8.270 nan 0.000 0.467 114 L N 4.090 125.373 121.223 0.100 0.000 2.367 114 L HA 0.338 4.678 4.340 0.000 0.000 0.275 114 L C 0.850 177.749 176.870 0.049 0.000 1.129 114 L CA -0.423 54.477 54.840 0.100 0.000 0.839 114 L CB 1.090 43.205 42.059 0.092 0.000 1.133 114 L HN 0.773 nan 8.230 nan 0.000 0.453 115 T N -1.443 113.127 114.554 0.027 0.000 2.927 115 T HA 0.180 4.530 4.350 0.000 0.000 0.281 115 T C 0.828 175.526 174.700 -0.003 0.000 0.998 115 T CA -0.837 61.263 62.100 -0.000 0.000 1.019 115 T CB 1.152 70.000 68.868 -0.034 0.000 1.061 115 T HN 0.649 nan 8.240 nan 0.000 0.518 116 N N 0.190 118.884 118.700 -0.010 0.000 2.515 116 N HA -0.006 4.734 4.740 0.000 0.000 0.191 116 N C 0.812 176.310 175.510 -0.020 0.000 1.182 116 N CA -0.006 53.036 53.050 -0.013 0.000 0.879 116 N CB -0.244 38.236 38.487 -0.012 0.000 0.984 116 N HN 0.609 nan 8.380 nan 0.000 0.453 117 R N 0.359 120.845 120.500 -0.024 0.000 2.633 117 R HA 0.187 4.527 4.340 0.000 0.000 0.348 117 R C -0.385 175.906 176.300 -0.015 0.000 1.100 117 R CA -0.170 55.914 56.100 -0.026 0.000 1.068 117 R CB -0.055 30.221 30.300 -0.038 0.000 1.351 117 R HN 0.293 nan 8.270 nan 0.000 0.575 118 Q N -0.328 119.472 119.800 -0.001 0.000 2.468 118 Q HA -0.220 4.120 4.340 0.000 0.000 0.289 118 Q C -0.099 175.919 176.000 0.030 0.000 1.299 118 Q CA 1.304 57.120 55.803 0.023 0.000 0.838 118 Q CB -1.359 27.400 28.738 0.034 0.000 1.195 118 Q HN 0.355 nan 8.270 nan 0.000 0.456 119 T N -1.492 113.062 114.554 -0.001 0.000 2.618 119 T HA 0.828 5.178 4.350 0.000 0.000 0.286 119 T C -1.686 172.998 174.700 -0.027 0.000 1.027 119 T CA -0.325 61.739 62.100 -0.059 0.000 1.063 119 T CB 1.215 69.954 68.868 -0.216 0.000 1.440 119 T HN 0.324 nan 8.240 nan 0.000 0.505 120 F N -0.186 119.685 119.950 -0.130 0.000 2.629 120 F HA 0.882 5.409 4.527 -0.000 0.000 0.316 120 F C -0.882 174.711 175.800 -0.345 0.000 1.081 120 F CA -1.018 56.855 58.000 -0.213 0.000 0.954 120 F CB 1.438 40.281 39.000 -0.263 0.000 1.337 120 F HN 0.497 nan 8.300 nan 0.000 0.474 121 Q N 0.895 120.591 119.800 -0.174 0.000 2.389 121 Q HA 0.529 4.869 4.340 0.000 0.000 0.277 121 Q C -1.981 173.788 176.000 -0.386 0.000 1.082 121 Q CA -0.825 54.759 55.803 -0.366 0.000 0.810 121 Q CB 3.195 31.706 28.738 -0.379 0.000 1.374 121 Q HN 0.595 nan 8.270 nan 0.000 0.422 122 F N 0.469 120.344 119.950 -0.126 0.000 2.458 122 F HA 0.436 4.963 4.527 -0.000 0.000 0.330 122 F C -0.110 175.567 175.800 -0.206 0.000 1.082 122 F CA -0.451 57.526 58.000 -0.038 0.000 0.995 122 F CB 1.278 40.359 39.000 0.135 0.000 1.170 122 F HN 0.454 nan 8.300 nan 0.000 0.478 123 H N -0.605 118.679 119.070 0.356 0.000 2.529 123 H HA 0.528 5.085 4.556 0.000 0.000 0.348 123 H C 0.212 175.785 175.328 0.408 0.000 1.079 123 H CA -0.531 55.675 56.048 0.263 0.000 1.198 123 H CB 1.759 31.533 29.762 0.019 0.000 1.521 123 H HN 0.828 nan 8.280 nan 0.000 0.514 124 G N 3.453 112.527 108.800 0.455 0.000 2.417 124 G HA2 -0.238 3.722 3.960 0.000 0.000 0.291 124 G HA3 -0.238 3.722 3.960 0.000 0.000 0.291 124 G C -0.293 174.728 174.900 0.202 0.000 1.094 124 G CA -0.422 44.878 45.100 0.334 0.000 1.146 124 G HN 0.586 nan 8.290 nan 0.000 0.519 125 I N 1.063 121.749 120.570 0.193 0.000 2.379 125 I HA 0.234 4.404 4.170 0.000 0.000 0.290 125 I C 1.510 177.683 176.117 0.093 0.000 1.063 125 I CA -0.584 60.808 61.300 0.154 0.000 1.351 125 I CB 0.463 38.599 38.000 0.227 0.000 1.410 125 I HN 0.183 nan 8.210 nan 0.000 0.505 133 V N -0.605 119.291 119.914 -0.030 0.000 2.591 133 V HA -0.139 3.981 4.120 0.000 0.000 0.249 133 V C 2.155 178.122 176.094 -0.212 0.000 1.053 133 V CA 1.712 63.773 62.300 -0.398 0.000 1.068 133 V CB -0.956 30.536 31.823 -0.551 0.000 0.689 133 V HN 0.468 nan 8.190 nan 0.000 0.462 134 H N 0.686 119.721 119.070 -0.059 0.000 2.422 134 H HA -0.143 4.413 4.556 -0.000 0.000 0.298 134 H C 2.464 177.813 175.328 0.034 0.000 1.098 134 H CA 1.965 58.008 56.048 -0.009 0.000 1.315 134 H CB 0.112 29.869 29.762 -0.009 0.000 1.382 134 H HN 0.569 nan 8.280 nan 0.000 0.523 135 Q N -0.563 119.319 119.800 0.137 0.000 2.046 135 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 135 Q C 2.528 178.608 176.000 0.132 0.000 0.975 135 Q CA 0.950 56.829 55.803 0.127 0.000 0.836 135 Q CB -0.010 28.781 28.738 0.088 0.000 0.896 135 Q HN 0.280 nan 8.270 nan 0.000 0.428 136 M N 0.881 120.517 119.600 0.061 0.000 2.080 136 M HA -0.175 4.305 4.480 0.000 0.000 0.260 136 M C 1.946 178.259 176.300 0.023 0.000 1.068 136 M CA 1.657 56.974 55.300 0.029 0.000 1.109 136 M CB -0.533 32.052 32.600 -0.025 0.000 1.342 136 M HN 0.266 nan 8.290 nan 0.000 0.405 137 L N -0.768 120.453 121.223 -0.004 0.000 1.994 137 L HA -0.281 4.059 4.340 0.000 0.000 0.208 137 L C 2.876 179.786 176.870 0.067 0.000 1.071 137 L CA 1.828 56.681 54.840 0.021 0.000 0.745 137 L CB -1.386 40.647 42.059 -0.043 0.000 0.892 137 L HN 0.485 nan 8.230 nan 0.000 0.431 138 H N 0.273 119.369 119.070 0.043 0.000 2.422 138 H HA -0.169 4.387 4.556 0.000 0.000 0.298 138 H C 2.293 177.645 175.328 0.039 0.000 1.098 138 H CA 1.823 57.905 56.048 0.058 0.000 1.315 138 H CB 0.206 30.015 29.762 0.079 0.000 1.382 138 H HN 0.433 nan 8.280 nan 0.000 0.523 139 S N 0.470 116.180 115.700 0.016 0.000 2.423 139 S HA -0.092 4.378 4.470 0.000 0.000 0.231 139 S C 1.912 176.467 174.600 -0.076 0.000 1.014 139 S CA 1.120 59.303 58.200 -0.028 0.000 0.965 139 S CB -0.722 62.512 63.200 0.056 0.000 0.785 139 S HN 0.328 nan 8.310 nan 0.000 0.495 140 V N -2.628 117.253 119.914 -0.054 0.000 3.271 140 V HA 0.721 4.841 4.120 0.000 0.000 0.327 140 V C 1.170 177.237 176.094 -0.045 0.000 1.389 140 V CA -0.212 62.066 62.300 -0.037 0.000 1.156 140 V CB -0.875 30.946 31.823 -0.003 0.000 1.103 140 V HN 0.752 nan 8.190 nan 0.000 0.453 141 G N 0.747 109.484 108.800 -0.104 0.000 2.182 141 G HA2 -0.163 3.797 3.960 0.000 0.000 0.248 141 G HA3 -0.163 3.797 3.960 0.000 0.000 0.248 141 G C -0.607 174.283 174.900 -0.016 0.000 1.042 141 G CA 0.406 45.455 45.100 -0.086 0.000 0.775 141 G HN 0.468 nan 8.290 nan 0.000 0.501 142 L N 0.463 121.690 121.223 0.007 0.000 2.323 142 L HA 0.889 5.229 4.340 0.000 0.000 0.265 142 L C -0.419 176.490 176.870 0.065 0.000 1.012 142 L CA -0.950 53.918 54.840 0.047 0.000 0.820 142 L CB 2.117 44.222 42.059 0.077 0.000 1.334 142 L HN 0.471 nan 8.230 nan 0.000 0.427 143 D N 0.142 120.570 120.400 0.047 0.000 2.947 143 D HA 0.625 5.265 4.640 0.000 0.000 0.224 143 D C -1.047 175.250 176.300 -0.005 0.000 1.230 143 D CA -0.514 53.536 54.000 0.084 0.000 0.871 143 D CB 1.441 42.331 40.800 0.149 0.000 1.671 143 D HN 0.675 nan 8.370 nan 0.000 0.507 144 A N 2.344 125.125 122.820 -0.065 0.000 2.363 144 A HA 0.515 4.835 4.320 0.000 0.000 0.270 144 A C 0.401 178.020 177.584 0.058 0.000 1.121 144 A CA -0.687 51.282 52.037 -0.113 0.000 0.800 144 A CB 0.188 19.030 19.000 -0.264 0.000 1.052 144 A HN 0.661 nan 8.150 nan 0.000 0.493 150 D N 2.211 122.613 120.400 0.003 0.000 2.346 150 D HA 0.065 4.705 4.640 0.000 0.000 0.267 150 D C 0.928 177.237 176.300 0.015 0.000 1.320 150 D CA 0.006 54.008 54.000 0.003 0.000 0.951 150 D CB 0.521 41.323 40.800 0.002 0.000 1.079 150 D HN 0.118 nan 8.370 nan 0.000 0.509 151 M N 2.513 122.126 119.600 0.021 0.000 2.654 151 M HA 0.069 4.549 4.480 0.000 0.000 0.217 151 M C 0.243 176.588 176.300 0.076 0.000 1.183 151 M CA 0.022 55.349 55.300 0.045 0.000 0.991 151 M CB -1.205 31.426 32.600 0.051 0.000 1.749 151 M HN 0.251 nan 8.290 nan 0.000 0.475 152 N N 0.870 119.605 118.700 0.058 0.000 2.370 152 N HA 0.431 5.171 4.740 0.000 0.000 0.303 152 N C -0.594 174.947 175.510 0.051 0.000 1.103 152 N CA -0.249 52.851 53.050 0.084 0.000 0.848 152 N CB 1.942 40.468 38.487 0.066 0.000 1.235 152 N HN 0.047 nan 8.380 nan 0.000 0.496 153 R N 0.948 121.480 120.500 0.054 0.000 2.923 153 R HA 0.350 4.690 4.340 0.000 0.000 0.252 153 R C -0.371 175.936 176.300 0.012 0.000 1.130 153 R CA -0.867 55.242 56.100 0.014 0.000 1.043 153 R CB -0.061 30.237 30.300 -0.003 0.000 1.205 153 R HN 0.592 nan 8.270 nan 0.000 0.495 154 N N -0.095 118.598 118.700 -0.013 0.000 2.412 154 N HA -0.014 4.726 4.740 0.000 0.000 0.258 154 N C -0.803 174.714 175.510 0.012 0.000 1.236 154 N CA 0.250 53.295 53.050 -0.008 0.000 0.882 154 N CB 0.546 39.014 38.487 -0.032 0.000 1.066 154 N HN 0.170 nan 8.380 nan 0.000 0.465 155 V N 5.169 125.102 119.914 0.032 0.000 2.455 155 V HA 0.165 4.285 4.120 0.000 0.000 0.273 155 V C 0.585 176.709 176.094 0.050 0.000 1.045 155 V CA -0.438 61.889 62.300 0.045 0.000 0.976 155 V CB 0.181 32.039 31.823 0.058 0.000 0.993 155 V HN 0.456 nan 8.190 nan 0.000 0.475 156 L N 4.369 125.614 121.223 0.037 0.000 2.399 156 L HA 0.630 4.970 4.340 0.000 0.000 0.266 156 L C -0.062 176.850 176.870 0.070 0.000 1.114 156 L CA -0.259 54.608 54.840 0.044 0.000 0.804 156 L CB 1.349 43.413 42.059 0.010 0.000 1.146 156 L HN 0.687 nan 8.230 nan 0.000 0.451 157 C N 0.629 119.986 119.300 0.094 0.000 2.642 157 C HA 0.342 4.802 4.460 0.000 0.000 0.344 157 C C 0.357 175.423 174.990 0.128 0.000 1.110 157 C CA -0.381 58.710 59.018 0.122 0.000 1.298 157 C CB 1.326 29.171 27.740 0.173 0.000 1.827 157 C HN 0.890 nan 8.230 nan 0.000 0.467 158 T N 5.105 119.731 114.554 0.119 0.000 2.765 158 T HA 0.003 4.353 4.350 0.000 0.000 0.275 158 T C 1.350 176.147 174.700 0.162 0.000 1.007 158 T CA 0.870 63.035 62.100 0.108 0.000 1.175 158 T CB 0.611 69.552 68.868 0.121 0.000 0.993 158 T HN 0.867 nan 8.240 nan 0.000 0.510 159 S N 2.846 118.581 115.700 0.058 0.000 2.414 159 S HA -0.009 4.461 4.470 0.000 0.000 0.227 159 S C 1.284 175.758 174.600 -0.210 0.000 1.022 159 S CA 0.306 58.485 58.200 -0.035 0.000 0.958 159 S CB 0.017 63.169 63.200 -0.079 0.000 0.797 159 S HN 0.678 nan 8.310 nan 0.000 0.493 160 N N 1.408 120.016 118.700 -0.155 0.000 2.733 160 N HA 0.272 5.012 4.740 0.000 0.000 0.271 160 N C -3.155 172.246 175.510 -0.182 0.000 1.720 160 N CA -1.894 51.033 53.050 -0.205 0.000 0.803 160 N CB 0.785 39.157 38.487 -0.191 0.000 1.208 160 N HN 0.096 nan 8.380 nan 0.000 0.498 161 P HA -0.019 nan 4.420 nan 0.000 0.266 161 P C 0.603 177.869 177.300 -0.057 0.000 1.195 161 P CA -0.025 63.046 63.100 -0.049 0.000 0.768 161 P CB 0.892 32.654 31.700 0.103 0.000 0.838 162 Y N 0.688 121.044 120.300 0.094 0.000 2.207 162 Y HA -0.152 4.398 4.550 0.000 0.000 0.287 162 Y C 1.816 177.755 175.900 0.066 0.000 1.156 162 Y CA 1.436 59.581 58.100 0.075 0.000 1.182 162 Y CB -0.476 38.028 38.460 0.072 0.000 0.979 162 Y HN 0.420 nan 8.280 nan 0.000 0.521 163 E N 0.398 120.729 120.200 0.218 0.000 1.932 163 E HA 0.138 4.488 4.350 0.000 0.000 0.259 163 E C 0.872 177.550 176.600 0.130 0.000 1.099 163 E CA 0.030 56.519 56.400 0.148 0.000 0.970 163 E CB 0.233 30.014 29.700 0.135 0.000 1.143 163 E HN 0.154 nan 8.360 nan 0.000 0.441 164 S N 3.199 118.968 115.700 0.115 0.000 2.400 164 S HA -0.282 4.188 4.470 0.000 0.000 0.234 164 S C 1.798 176.485 174.600 0.145 0.000 1.049 164 S CA 1.728 60.004 58.200 0.126 0.000 1.039 164 S CB -0.160 63.105 63.200 0.108 0.000 0.856 164 S HN 0.753 nan 8.310 nan 0.000 0.465 165 Q N 0.860 120.730 119.800 0.116 0.000 2.369 165 Q HA 0.027 4.367 4.340 0.000 0.000 0.206 165 Q C 1.798 177.877 176.000 0.132 0.000 0.963 165 Q CA 0.957 56.829 55.803 0.115 0.000 0.894 165 Q CB -0.549 28.238 28.738 0.081 0.000 0.965 165 Q HN 0.497 nan 8.270 nan 0.000 0.475 166 L N 0.352 121.660 121.223 0.141 0.000 2.395 166 L HA -0.083 4.257 4.340 0.000 0.000 0.218 166 L C 2.734 179.705 176.870 0.168 0.000 1.130 166 L CA 0.731 55.657 54.840 0.142 0.000 0.826 166 L CB -0.718 41.423 42.059 0.137 0.000 0.941 166 L HN 0.390 nan 8.230 nan 0.000 0.451 167 H N 0.826 119.964 119.070 0.113 0.000 2.290 167 H HA -0.219 4.337 4.556 -0.000 0.000 0.298 167 H C 2.117 177.551 175.328 0.176 0.000 1.087 167 H CA 1.819 57.939 56.048 0.120 0.000 1.291 167 H CB 0.359 30.157 29.762 0.059 0.000 1.369 167 H HN 0.335 nan 8.280 nan 0.000 0.492 168 A N 1.134 124.043 122.820 0.149 0.000 1.903 168 A HA -0.240 4.080 4.320 0.000 0.000 0.219 168 A C 2.383 180.023 177.584 0.093 0.000 1.191 168 A CA 2.114 54.237 52.037 0.143 0.000 0.638 168 A CB -0.646 18.443 19.000 0.148 0.000 0.823 168 A HN 0.654 nan 8.150 nan 0.000 0.451 169 E N -0.651 119.610 120.200 0.101 0.000 2.028 169 E HA -0.078 4.272 4.350 0.000 0.000 0.191 169 E C 2.415 179.147 176.600 0.220 0.000 0.988 169 E CA 0.909 57.393 56.400 0.139 0.000 0.799 169 E CB -0.316 29.483 29.700 0.166 0.000 0.755 169 E HN 0.611 nan 8.360 nan 0.000 0.447 170 A N 0.933 123.871 122.820 0.196 0.000 1.940 170 A HA -0.227 4.093 4.320 0.000 0.000 0.219 170 A C 2.071 179.748 177.584 0.154 0.000 1.176 170 A CA 1.495 53.679 52.037 0.246 0.000 0.631 170 A CB -0.755 18.358 19.000 0.187 0.000 0.814 170 A HN 0.406 nan 8.150 nan 0.000 0.446 171 Y N 0.687 120.896 120.300 -0.153 0.000 2.181 171 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 171 Y C 2.280 178.130 175.900 -0.082 0.000 1.146 171 Y CA 1.946 59.926 58.100 -0.200 0.000 1.164 171 Y CB -0.546 37.679 38.460 -0.392 0.000 0.982 171 Y HN 0.543 nan 8.280 nan 0.000 0.515 172 E N -0.881 119.126 120.200 -0.321 0.000 2.085 172 E HA -0.281 4.069 4.350 0.000 0.000 0.194 172 E C 1.971 178.304 176.600 -0.445 0.000 0.994 172 E CA 1.881 58.005 56.400 -0.459 0.000 0.801 172 E CB -0.665 28.828 29.700 -0.345 0.000 0.743 172 E HN 0.647 nan 8.360 nan 0.000 0.453 173 W N 0.362 121.576 121.300 -0.143 0.000 2.436 173 W HA 0.003 4.663 4.660 -0.000 0.000 0.284 173 W C 2.554 178.961 176.519 -0.186 0.000 1.225 173 W CA 0.981 58.254 57.345 -0.120 0.000 1.271 173 W CB -0.124 29.356 29.460 0.034 0.000 1.114 173 W HN 0.191 nan 8.180 nan 0.000 0.559 174 A N 0.114 122.952 122.820 0.030 0.000 1.930 174 A HA -0.200 4.120 4.320 0.000 0.000 0.217 174 A C 1.930 179.470 177.584 -0.074 0.000 1.175 174 A CA 1.712 53.745 52.037 -0.007 0.000 0.627 174 A CB -0.639 18.392 19.000 0.051 0.000 0.815 174 A HN 0.262 nan 8.150 nan 0.000 0.443 175 K N -0.146 120.121 120.400 -0.223 0.000 2.057 175 K HA -0.122 4.198 4.320 0.000 0.000 0.206 175 K C 2.009 178.509 176.600 -0.166 0.000 1.050 175 K CA 1.509 57.651 56.287 -0.241 0.000 0.935 175 K CB -0.140 32.090 32.500 -0.450 0.000 0.715 175 K HN 0.423 nan 8.250 nan 0.000 0.439 176 K N 0.384 120.658 120.400 -0.209 0.000 2.057 176 K HA -0.089 4.231 4.320 0.000 0.000 0.206 176 K C 2.122 178.706 176.600 -0.027 0.000 1.050 176 K CA 1.224 57.409 56.287 -0.171 0.000 0.935 176 K CB -0.099 32.187 32.500 -0.357 0.000 0.715 176 K HN 0.171 nan 8.250 nan 0.000 0.439 177 I N 0.593 121.167 120.570 0.006 0.000 2.226 177 I HA -0.285 3.885 4.170 0.000 0.000 0.245 177 I C 2.675 178.845 176.117 0.088 0.000 1.100 177 I CA 0.904 62.239 61.300 0.059 0.000 1.374 177 I CB -0.321 37.675 38.000 -0.006 0.000 1.057 177 I HN 0.144 nan 8.210 nan 0.000 0.413 178 S N 0.641 116.364 115.700 0.039 0.000 2.353 178 S HA -0.253 4.217 4.470 0.000 0.000 0.222 178 S C 1.938 176.555 174.600 0.028 0.000 1.035 178 S CA 1.896 60.117 58.200 0.034 0.000 1.025 178 S CB -0.228 62.979 63.200 0.011 0.000 0.902 178 S HN 0.435 nan 8.310 nan 0.000 0.440 179 E N -0.780 119.428 120.200 0.014 0.000 2.077 179 E HA -0.187 4.164 4.350 0.000 0.000 0.193 179 E C 2.036 178.660 176.600 0.039 0.000 0.989 179 E CA 1.300 57.706 56.400 0.011 0.000 0.800 179 E CB -0.273 29.420 29.700 -0.013 0.000 0.746 179 E HN 0.719 nan 8.360 nan 0.000 0.452 180 H N 0.634 119.687 119.070 -0.029 0.000 2.387 180 H HA -0.056 4.500 4.556 0.000 0.000 0.299 180 H C 1.696 177.015 175.328 -0.015 0.000 1.099 180 H CA 1.381 57.418 56.048 -0.018 0.000 1.315 180 H CB 0.006 29.765 29.762 -0.006 0.000 1.380 180 H HN 0.067 nan 8.280 nan 0.000 0.513 181 L N -0.206 120.985 121.223 -0.054 0.000 2.509 181 L HA 0.076 4.416 4.340 0.000 0.000 0.222 181 L C 0.371 177.185 176.870 -0.092 0.000 1.123 181 L CA -0.419 54.353 54.840 -0.113 0.000 0.856 181 L CB -0.035 42.021 42.059 -0.005 0.000 0.985 181 L HN 0.158 nan 8.230 nan 0.000 0.456 182 L N 2.419 123.608 121.223 -0.056 0.000 2.525 182 L HA 0.115 4.455 4.340 0.000 0.000 0.278 182 L C -1.216 175.617 176.870 -0.062 0.000 1.218 182 L CA -1.102 53.714 54.840 -0.041 0.000 0.878 182 L CB -0.250 41.796 42.059 -0.022 0.000 1.127 182 L HN -0.077 nan 8.230 nan 0.000 0.492 213 P HA -0.020 nan 4.420 nan 0.000 0.215 213 P C -0.112 177.237 177.300 0.082 0.000 1.157 213 P CA 1.047 64.196 63.100 0.082 0.000 0.863 213 P CB 0.199 31.966 31.700 0.113 0.000 0.787 214 R N -1.163 119.402 120.500 0.108 0.000 2.905 214 R HA 0.344 4.684 4.340 0.000 0.000 0.260 214 R C -0.696 175.676 176.300 0.120 0.000 1.086 214 R CA -1.001 55.159 56.100 0.100 0.000 0.978 214 R CB 0.911 31.276 30.300 0.108 0.000 1.215 214 R HN -0.142 nan 8.270 nan 0.000 0.480 215 K N 0.548 121.003 120.400 0.093 0.000 2.319 215 K HA 0.181 4.501 4.320 0.000 0.000 0.265 215 K C -0.893 175.804 176.600 0.163 0.000 1.000 215 K CA 0.097 56.447 56.287 0.105 0.000 0.943 215 K CB 0.488 33.019 32.500 0.052 0.000 0.950 215 K HN 0.294 nan 8.250 nan 0.000 0.485 216 F N 1.208 121.155 119.950 -0.006 0.000 2.493 216 F HA 0.358 4.885 4.527 -0.000 0.000 0.329 216 F C -0.722 175.067 175.800 -0.019 0.000 1.126 216 F CA -0.699 57.295 58.000 -0.011 0.000 0.937 216 F CB 1.845 40.846 39.000 0.000 0.000 1.146 216 F HN 0.443 nan 8.300 nan 0.000 0.442 217 K N 3.760 123.987 120.400 -0.290 0.000 2.221 217 K HA 0.674 4.994 4.320 0.000 0.000 0.258 217 K C -1.019 175.442 176.600 -0.232 0.000 0.944 217 K CA -0.784 55.398 56.287 -0.176 0.000 0.823 217 K CB 2.165 34.564 32.500 -0.169 0.000 1.113 217 K HN 0.546 nan 8.250 nan 0.000 0.431 218 T N 0.787 115.303 114.554 -0.063 0.000 2.906 218 T HA 0.544 4.894 4.350 0.000 0.000 0.295 218 T C -0.663 174.035 174.700 -0.004 0.000 1.061 218 T CA -0.872 61.219 62.100 -0.015 0.000 1.000 218 T CB 1.849 70.808 68.868 0.153 0.000 1.103 218 T HN 0.762 nan 8.240 nan 0.000 0.486 219 T N -1.647 112.904 114.554 -0.005 0.000 2.843 219 T HA 0.743 5.093 4.350 0.000 0.000 0.302 219 T C -1.407 173.322 174.700 0.048 0.000 1.232 219 T CA -0.726 61.377 62.100 0.005 0.000 1.009 219 T CB 1.369 70.207 68.868 -0.051 0.000 1.254 219 T HN 0.375 nan 8.240 nan 0.000 0.504 220 V N 1.886 121.829 119.914 0.048 0.000 2.444 220 V HA 0.628 4.748 4.120 0.000 0.000 0.294 220 V C -0.435 175.713 176.094 0.091 0.000 1.022 220 V CA -0.673 61.658 62.300 0.051 0.000 0.850 220 V CB 1.479 33.332 31.823 0.051 0.000 0.992 220 V HN 0.934 nan 8.190 nan 0.000 0.426 221 V N 5.881 125.868 119.914 0.122 0.000 2.555 221 V HA 0.569 4.689 4.120 0.000 0.000 0.302 221 V C -0.266 175.971 176.094 0.238 0.000 1.038 221 V CA -0.610 61.786 62.300 0.159 0.000 0.887 221 V CB 2.130 34.051 31.823 0.163 0.000 0.991 221 V HN 0.694 nan 8.190 nan 0.000 0.434 222 I N 5.211 125.925 120.570 0.240 0.000 2.405 222 I HA 0.358 4.528 4.170 0.000 0.000 0.280 222 I C -2.468 173.831 176.117 0.303 0.000 1.027 222 I CA -1.846 59.601 61.300 0.246 0.000 1.161 222 I CB 1.790 39.911 38.000 0.203 0.000 1.300 222 I HN 0.405 nan 8.210 nan 0.000 0.463 223 P HA 0.021 nan 4.420 nan 0.000 0.269 223 P C -1.951 175.532 177.300 0.305 0.000 1.217 223 P CA -0.698 62.621 63.100 0.365 0.000 0.783 223 P CB 0.065 31.858 31.700 0.155 0.000 0.898 224 P HA 0.058 nan 4.420 nan 0.000 0.256 224 P C -0.456 177.176 177.300 0.554 0.000 1.384 224 P CA 0.460 63.798 63.100 0.397 0.000 0.879 224 P CB 0.416 32.278 31.700 0.270 0.000 1.403 225 Q N 0.739 120.816 119.800 0.462 0.000 2.257 225 Q HA 0.287 4.627 4.340 0.000 0.000 0.255 225 Q C 0.070 176.128 176.000 0.096 0.000 0.920 225 Q CA -0.353 55.612 55.803 0.270 0.000 0.927 225 Q CB 0.867 29.672 28.738 0.112 0.000 1.229 225 Q HN -0.146 nan 8.270 nan 0.000 0.433 226 N N 1.895 120.513 118.700 -0.137 0.000 2.467 226 N HA -0.035 4.705 4.740 0.000 0.000 0.278 226 N C 0.111 175.503 175.510 -0.198 0.000 1.306 226 N CA -0.080 52.706 53.050 -0.441 0.000 0.905 226 N CB 0.435 38.415 38.487 -0.845 0.000 1.236 226 N HN 0.577 nan 8.380 nan 0.000 0.509 227 D N -0.013 120.332 120.400 -0.092 0.000 2.221 227 D HA -0.201 4.439 4.640 0.000 0.000 0.204 227 D C 1.534 177.796 176.300 -0.063 0.000 0.982 227 D CA 0.840 54.806 54.000 -0.057 0.000 0.857 227 D CB -0.241 40.537 40.800 -0.037 0.000 0.934 227 D HN 0.536 nan 8.370 nan 0.000 0.475 228 I N -2.486 118.037 120.570 -0.078 0.000 3.291 228 I HA 0.113 4.283 4.170 0.000 0.000 0.279 228 I C -0.184 175.874 176.117 -0.098 0.000 1.294 228 I CA -0.292 60.966 61.300 -0.070 0.000 1.428 228 I CB -0.811 37.160 38.000 -0.049 0.000 1.070 228 I HN -0.299 nan 8.210 nan 0.000 0.478 229 D N 1.298 121.619 120.400 -0.130 0.000 2.828 229 D HA -0.170 4.470 4.640 0.000 0.000 0.241 229 D C 1.098 177.305 176.300 -0.155 0.000 1.142 229 D CA 1.003 54.929 54.000 -0.123 0.000 0.755 229 D CB -0.628 40.130 40.800 -0.071 0.000 1.014 229 D HN 0.615 nan 8.370 nan 0.000 0.420 230 L N -0.676 120.398 121.223 -0.248 0.000 2.129 230 L HA -0.157 4.183 4.340 0.000 0.000 0.212 230 L C 1.970 178.619 176.870 -0.369 0.000 1.087 230 L CA 1.577 56.226 54.840 -0.318 0.000 0.757 230 L CB -0.567 41.263 42.059 -0.382 0.000 0.896 230 L HN 0.283 nan 8.230 nan 0.000 0.434 231 H N 0.251 119.258 119.070 -0.105 0.000 2.563 231 H HA 0.239 4.795 4.556 -0.000 0.000 0.272 231 H C 1.883 177.145 175.328 -0.109 0.000 1.005 231 H CA 0.849 56.840 56.048 -0.093 0.000 1.171 231 H CB 0.113 29.838 29.762 -0.062 0.000 1.351 231 H HN 0.627 nan 8.280 nan 0.000 0.602 232 A N 0.326 123.109 122.820 -0.062 0.000 2.345 232 A HA 0.076 4.396 4.320 0.000 0.000 0.225 232 A C 0.600 178.103 177.584 -0.136 0.000 1.243 232 A CA -0.300 51.688 52.037 -0.082 0.000 0.875 232 A CB 0.182 19.138 19.000 -0.073 0.000 0.929 232 A HN 0.200 nan 8.150 nan 0.000 0.502 233 N N -0.285 118.306 118.700 -0.182 0.000 2.335 233 N HA 0.152 4.892 4.740 0.000 0.000 0.304 233 N C -0.670 174.636 175.510 -0.341 0.000 1.135 233 N CA -0.568 52.331 53.050 -0.251 0.000 0.817 233 N CB 1.524 39.868 38.487 -0.237 0.000 1.294 233 N HN 0.095 nan 8.380 nan 0.000 0.497 234 D N 0.688 120.790 120.400 -0.496 0.000 2.097 234 D HA -0.081 4.559 4.640 0.000 0.000 0.197 234 D C 0.392 176.331 176.300 -0.602 0.000 0.984 234 D CA 1.463 55.053 54.000 -0.683 0.000 0.826 234 D CB 0.593 40.536 40.800 -1.429 0.000 0.973 234 D HN 0.405 nan 8.370 nan 0.000 0.460 235 M N 0.718 119.992 119.600 -0.543 0.000 2.263 235 M HA 0.244 4.724 4.480 0.000 0.000 0.295 235 M C -1.986 174.068 176.300 -0.411 0.000 1.028 235 M CA -0.503 54.548 55.300 -0.414 0.000 0.921 235 M CB 2.225 34.747 32.600 -0.130 0.000 1.601 235 M HN -0.290 nan 8.290 nan 0.000 0.440 236 N N 4.507 122.874 118.700 -0.556 0.000 2.295 236 N HA 0.463 5.203 4.740 0.000 0.000 0.293 236 N C -1.997 173.133 175.510 -0.633 0.000 1.040 236 N CA -0.324 52.456 53.050 -0.450 0.000 0.840 236 N CB 1.893 40.180 38.487 -0.333 0.000 1.468 236 N HN 0.508 nan 8.380 nan 0.000 0.478 237 F N 1.003 120.787 119.950 -0.278 0.000 2.347 237 F HA 0.290 4.817 4.527 0.000 0.000 0.366 237 F C 0.386 176.076 175.800 -0.183 0.000 1.107 237 F CA -0.809 56.953 58.000 -0.398 0.000 1.058 237 F CB 1.217 39.622 39.000 -0.993 0.000 1.236 237 F HN 0.052 nan 8.300 nan 0.000 0.456 238 V N 4.151 124.125 119.914 0.101 0.000 2.389 238 V HA 0.438 4.558 4.120 0.000 0.000 0.264 238 V C 0.581 176.884 176.094 0.348 0.000 1.049 238 V CA -0.931 61.449 62.300 0.133 0.000 0.932 238 V CB 0.531 32.244 31.823 -0.185 0.000 1.011 238 V HN 0.832 nan 8.190 nan 0.000 0.475 239 A N 7.380 130.455 122.820 0.424 0.000 2.520 239 A HA 0.443 4.763 4.320 0.000 0.000 0.245 239 A C -0.152 177.502 177.584 0.116 0.000 1.072 239 A CA 0.102 52.311 52.037 0.287 0.000 0.761 239 A CB -0.153 19.004 19.000 0.261 0.000 1.004 239 A HN 0.615 nan 8.150 nan 0.000 0.499 240 I N 2.086 122.667 120.570 0.018 0.000 2.382 240 I HA 0.505 4.675 4.170 0.000 0.000 0.286 240 I C 0.480 176.596 176.117 -0.001 0.000 1.002 240 I CA -0.154 61.181 61.300 0.057 0.000 1.135 240 I CB 0.851 38.950 38.000 0.164 0.000 1.288 240 I HN 0.719 nan 8.210 nan 0.000 0.448 241 A N 6.097 128.927 122.820 0.018 0.000 2.355 241 A HA 0.816 5.136 4.320 0.000 0.000 0.324 241 A C -0.480 177.111 177.584 0.011 0.000 1.117 241 A CA -0.532 51.510 52.037 0.009 0.000 0.785 241 A CB 1.545 20.565 19.000 0.033 0.000 1.254 241 A HN 0.708 nan 8.150 nan 0.000 0.453 242 E N 0.732 120.935 120.200 0.004 0.000 2.260 242 E HA 0.357 4.707 4.350 0.000 0.000 0.266 242 E C -0.998 175.608 176.600 0.008 0.000 0.887 242 E CA -0.642 55.760 56.400 0.003 0.000 0.777 242 E CB 1.130 30.826 29.700 -0.007 0.000 1.205 242 E HN 0.801 nan 8.360 nan 0.000 0.414 243 N N 2.067 120.774 118.700 0.012 0.000 2.754 243 N HA -0.259 4.481 4.740 0.000 0.000 0.248 243 N C 0.592 176.115 175.510 0.022 0.000 1.093 243 N CA 0.246 53.305 53.050 0.015 0.000 0.699 243 N CB -0.781 37.712 38.487 0.010 0.000 1.016 243 N HN 0.932 nan 8.380 nan 0.000 0.552 244 G N -0.010 108.807 108.800 0.029 0.000 2.168 244 G HA2 -0.399 3.561 3.960 0.000 0.000 0.263 244 G HA3 -0.399 3.561 3.960 0.000 0.000 0.263 244 G C -0.058 174.866 174.900 0.040 0.000 0.977 244 G CA 1.060 46.183 45.100 0.039 0.000 0.659 244 G HN 0.760 nan 8.290 nan 0.000 0.533 245 K N -0.116 120.300 120.400 0.028 0.000 2.324 245 K HA 0.725 5.045 4.320 0.000 0.000 0.253 245 K C -0.337 176.264 176.600 0.001 0.000 0.932 245 K CA -1.286 55.015 56.287 0.022 0.000 0.799 245 K CB 1.533 34.044 32.500 0.018 0.000 1.154 245 K HN 0.019 nan 8.250 nan 0.000 0.425 246 L N 4.112 125.327 121.223 -0.013 0.000 2.416 246 L HA 0.039 4.379 4.340 0.000 0.000 0.272 246 L C 0.863 177.656 176.870 -0.128 0.000 1.161 246 L CA 0.461 55.243 54.840 -0.097 0.000 0.845 246 L CB 1.584 43.555 42.059 -0.146 0.000 1.119 246 L HN 0.707 nan 8.230 nan 0.000 0.464 247 V N 0.486 120.315 119.914 -0.142 0.000 3.570 247 V HA 0.773 4.893 4.120 0.000 0.000 0.257 247 V C 0.628 176.632 176.094 -0.150 0.000 1.272 247 V CA 0.676 62.922 62.300 -0.090 0.000 1.079 247 V CB -0.067 31.759 31.823 0.006 0.000 0.829 247 V HN 0.820 nan 8.190 nan 0.000 0.454 248 G N -0.457 108.167 108.800 -0.294 0.000 2.427 248 G HA2 0.572 4.532 3.960 0.000 0.000 0.306 248 G HA3 0.572 4.532 3.960 0.000 0.000 0.306 248 G C -2.183 172.295 174.900 -0.704 0.000 1.280 248 G CA -0.594 44.192 45.100 -0.523 0.000 0.837 248 G HN 0.073 nan 8.290 nan 0.000 0.482 249 F N 0.082 119.864 119.950 -0.281 0.000 2.591 249 F HA 0.539 5.066 4.527 0.000 0.000 0.309 249 F C -0.267 175.491 175.800 -0.070 0.000 1.098 249 F CA -1.147 56.804 58.000 -0.080 0.000 0.937 249 F CB 2.488 41.516 39.000 0.047 0.000 1.250 249 F HN 0.175 nan 8.300 nan 0.000 0.447 250 N N 1.873 120.703 118.700 0.217 0.000 2.479 250 N HA 0.451 5.192 4.740 0.000 0.000 0.285 250 N C -1.293 174.200 175.510 -0.028 0.000 1.075 250 N CA -0.436 52.672 53.050 0.097 0.000 0.967 250 N CB 1.773 40.211 38.487 -0.082 0.000 1.137 250 N HN 0.549 nan 8.380 nan 0.000 0.472 251 L N 2.807 123.974 121.223 -0.094 0.000 2.296 251 L HA 0.529 4.869 4.340 0.000 0.000 0.286 251 L C -1.432 175.227 176.870 -0.353 0.000 1.023 251 L CA -0.471 54.183 54.840 -0.310 0.000 0.812 251 L CB 0.795 42.680 42.059 -0.291 0.000 1.223 251 L HN 0.334 nan 8.230 nan 0.000 0.421 252 L N 5.816 126.781 121.223 -0.429 0.000 2.333 252 L HA 0.706 5.046 4.340 0.000 0.000 0.280 252 L C -0.764 175.790 176.870 -0.526 0.000 1.004 252 L CA -0.264 54.358 54.840 -0.363 0.000 0.820 252 L CB 2.099 44.027 42.059 -0.217 0.000 1.247 252 L HN 0.362 nan 8.230 nan 0.000 0.416 253 V N 1.649 121.191 119.914 -0.620 0.000 2.735 253 V HA 0.803 4.924 4.120 0.000 0.000 0.310 253 V C 0.571 176.422 176.094 -0.406 0.000 1.061 253 V CA 0.004 61.912 62.300 -0.654 0.000 0.913 253 V CB 1.694 32.832 31.823 -1.142 0.000 1.005 253 V HN 0.824 nan 8.190 nan 0.000 0.428 254 G N 2.811 111.395 108.800 -0.360 0.000 2.138 254 G HA2 -0.076 3.884 3.960 0.000 0.000 0.193 254 G HA3 -0.076 3.884 3.960 0.000 0.000 0.193 254 G C 0.399 175.189 174.900 -0.183 0.000 0.998 254 G CA -0.183 44.765 45.100 -0.254 0.000 0.668 254 G HN 1.367 nan 8.290 nan 0.000 0.516 255 G N -0.597 108.089 108.800 -0.189 0.000 2.507 255 G HA2 0.790 4.750 3.960 0.000 0.000 0.271 255 G HA3 0.790 4.750 3.960 0.000 0.000 0.271 255 G C 0.350 175.154 174.900 -0.160 0.000 1.189 255 G CA -0.023 45.005 45.100 -0.121 0.000 0.859 255 G HN 1.626 nan 8.290 nan 0.000 0.542 256 G N -0.479 108.247 108.800 -0.123 0.000 2.476 256 G HA2 0.362 4.322 3.960 0.000 0.000 0.309 256 G HA3 0.362 4.322 3.960 0.000 0.000 0.309 256 G C 0.070 174.908 174.900 -0.103 0.000 1.575 256 G CA -0.736 44.281 45.100 -0.139 0.000 0.913 256 G HN 0.593 nan 8.290 nan 0.000 0.623 257 L N 0.853 122.024 121.223 -0.086 0.000 2.556 257 L HA 0.269 4.609 4.340 0.000 0.000 0.226 257 L C 1.725 178.558 176.870 -0.062 0.000 1.089 257 L CA 0.030 54.827 54.840 -0.071 0.000 0.864 257 L CB 0.529 42.545 42.059 -0.071 0.000 1.067 257 L HN 0.528 nan 8.230 nan 0.000 0.477 258 S N 1.511 117.178 115.700 -0.055 0.000 2.546 258 S HA 0.305 4.776 4.470 0.000 0.000 0.290 258 S C -0.091 174.514 174.600 0.009 0.000 1.290 258 S CA -0.242 57.939 58.200 -0.032 0.000 1.069 258 S CB -0.025 63.164 63.200 -0.018 0.000 0.846 258 S HN 0.267 nan 8.310 nan 0.000 0.495 259 I N 0.913 121.492 120.570 0.014 0.000 3.279 259 I HA 0.720 4.890 4.170 0.000 0.000 0.315 259 I C -0.846 175.301 176.117 0.050 0.000 1.187 259 I CA -1.149 60.211 61.300 0.101 0.000 0.953 259 I CB 2.158 40.270 38.000 0.187 0.000 1.279 259 I HN 0.463 nan 8.210 nan 0.000 0.465 260 E N 1.026 121.302 120.200 0.126 0.000 2.234 260 E HA 0.353 4.703 4.350 0.000 0.000 0.266 260 E C -1.218 175.479 176.600 0.162 0.000 0.877 260 E CA -0.835 55.596 56.400 0.052 0.000 0.758 260 E CB 1.073 30.793 29.700 0.034 0.000 1.170 260 E HN 0.541 nan 8.360 nan 0.000 0.415 261 H N 1.913 121.089 119.070 0.176 0.000 3.125 261 H HA 0.013 4.569 4.556 0.000 0.000 0.310 261 H C 1.230 176.629 175.328 0.119 0.000 0.980 261 H CA 1.627 57.806 56.048 0.217 0.000 1.422 261 H CB 0.782 30.623 29.762 0.133 0.000 1.432 261 H HN 0.950 nan 8.280 nan 0.000 0.577 262 G N 3.675 112.644 108.800 0.282 0.000 2.180 262 G HA2 -0.333 3.627 3.960 0.000 0.000 0.263 262 G HA3 -0.333 3.627 3.960 0.000 0.000 0.263 262 G C 0.524 175.205 174.900 -0.365 0.000 0.989 262 G CA 0.516 45.569 45.100 -0.079 0.000 0.692 262 G HN 0.679 nan 8.290 nan 0.000 0.526 263 N N 0.387 118.845 118.700 -0.403 0.000 2.699 263 N HA 0.313 5.053 4.740 0.000 0.000 0.232 263 N C 1.249 176.374 175.510 -0.643 0.000 1.027 263 N CA -0.472 52.357 53.050 -0.368 0.000 0.920 263 N CB 0.390 38.796 38.487 -0.134 0.000 1.148 263 N HN 0.353 nan 8.380 nan 0.000 0.509 264 K N 1.538 121.434 120.400 -0.841 0.000 2.574 264 K HA -0.013 4.307 4.320 0.000 0.000 0.193 264 K C 0.699 177.163 176.600 -0.226 0.000 1.035 264 K CA 0.702 56.428 56.287 -0.935 0.000 0.982 264 K CB 0.406 32.503 32.500 -0.672 0.000 0.795 264 K HN 0.427 nan 8.250 nan 0.000 0.491 265 K N 0.675 121.002 120.400 -0.123 0.000 2.393 265 K HA -0.011 4.309 4.320 0.000 0.000 0.193 265 K C 0.689 177.329 176.600 0.067 0.000 1.026 265 K CA 0.474 56.769 56.287 0.013 0.000 1.064 265 K CB 0.513 32.967 32.500 -0.076 0.000 0.833 265 K HN 0.174 nan 8.250 nan 0.000 0.521 266 T N -1.075 113.561 114.554 0.136 0.000 2.918 266 T HA 0.546 4.896 4.350 0.000 0.000 0.286 266 T C -0.659 174.321 174.700 0.467 0.000 1.026 266 T CA -0.803 61.406 62.100 0.182 0.000 1.031 266 T CB 1.063 70.022 68.868 0.151 0.000 1.046 266 T HN 0.162 nan 8.240 nan 0.000 0.479 267 Y N -1.358 119.204 120.300 0.437 0.000 2.662 267 Y HA 0.741 5.291 4.550 -0.000 0.000 0.334 267 Y C -0.768 175.169 175.900 0.063 0.000 1.185 267 Y CA -1.892 56.371 58.100 0.271 0.000 1.074 267 Y CB 0.510 39.125 38.460 0.258 0.000 1.330 267 Y HN 0.960 nan 8.280 nan 0.000 0.458 268 A N 2.490 125.428 122.820 0.197 0.000 2.316 268 A HA 0.867 5.187 4.320 0.000 0.000 0.284 268 A C -0.399 177.268 177.584 0.138 0.000 1.115 268 A CA -0.715 51.360 52.037 0.062 0.000 0.812 268 A CB 1.006 19.994 19.000 -0.020 0.000 1.064 268 A HN 0.828 nan 8.150 nan 0.000 0.489 269 R N 0.177 120.711 120.500 0.056 0.000 2.698 269 R HA 0.524 4.864 4.340 0.000 0.000 0.275 269 R C -0.646 175.656 176.300 0.003 0.000 1.001 269 R CA -0.174 55.956 56.100 0.050 0.000 0.896 269 R CB 1.857 32.215 30.300 0.096 0.000 1.218 269 R HN 0.880 nan 8.270 nan 0.000 0.462 270 T N 0.160 114.709 114.554 -0.009 0.000 2.902 270 T HA 0.636 4.986 4.350 0.000 0.000 0.280 270 T C 0.380 175.164 174.700 0.139 0.000 0.992 270 T CA -0.759 61.367 62.100 0.043 0.000 1.015 270 T CB 1.568 70.296 68.868 -0.232 0.000 1.044 270 T HN 0.618 nan 8.240 nan 0.000 0.520 271 A N 1.607 124.649 122.820 0.371 0.000 2.371 271 A HA 0.584 4.904 4.320 0.000 0.000 0.257 271 A C 0.459 178.109 177.584 0.110 0.000 1.089 271 A CA -0.694 51.397 52.037 0.089 0.000 0.794 271 A CB 0.012 18.956 19.000 -0.094 0.000 1.029 271 A HN 0.801 nan 8.150 nan 0.000 0.488 272 S N 0.997 116.713 115.700 0.026 0.000 2.525 272 S HA 0.306 4.776 4.470 0.000 0.000 0.290 272 S C -0.306 174.364 174.600 0.116 0.000 1.152 272 S CA -0.580 57.679 58.200 0.099 0.000 1.072 272 S CB 1.024 64.312 63.200 0.146 0.000 1.027 272 S HN 0.720 nan 8.310 nan 0.000 0.500 273 E N 1.416 121.708 120.200 0.153 0.000 2.324 273 E HA 0.116 4.466 4.350 0.000 0.000 0.271 273 E C -0.344 176.404 176.600 0.246 0.000 1.028 273 E CA -0.042 56.444 56.400 0.144 0.000 0.890 273 E CB 0.374 30.161 29.700 0.146 0.000 1.004 273 E HN 0.495 nan 8.360 nan 0.000 0.431 274 F N 1.159 120.965 119.950 -0.240 0.000 2.343 274 F HA 0.296 4.823 4.527 0.000 0.000 0.286 274 F C 1.235 176.740 175.800 -0.492 0.000 1.057 274 F CA 0.932 58.675 58.000 -0.427 0.000 1.365 274 F CB 0.364 38.939 39.000 -0.709 0.000 1.114 274 F HN 0.640 nan 8.300 nan 0.000 0.545 275 G N -1.763 106.915 108.800 -0.202 0.000 2.343 275 G HA2 0.199 4.159 3.960 0.000 0.000 0.289 275 G HA3 0.199 4.159 3.960 0.000 0.000 0.289 275 G C -2.236 172.780 174.900 0.193 0.000 1.295 275 G CA -0.897 44.207 45.100 0.007 0.000 0.869 275 G HN -0.023 nan 8.290 nan 0.000 0.522 276 Y N 1.155 121.597 120.300 0.237 0.000 2.387 276 Y HA 0.782 5.332 4.550 0.000 0.000 0.330 276 Y C -0.168 175.941 175.900 0.349 0.000 1.133 276 Y CA -1.026 57.218 58.100 0.240 0.000 1.152 276 Y CB 1.398 39.945 38.460 0.145 0.000 1.215 276 Y HN 0.785 nan 8.280 nan 0.000 0.466 277 L N 4.294 125.163 121.223 -0.590 0.000 2.455 277 L HA 0.690 5.030 4.340 0.000 0.000 0.264 277 L C -3.382 173.102 176.870 -0.644 0.000 0.968 277 L CA -2.384 52.255 54.840 -0.335 0.000 0.827 277 L CB 1.198 43.284 42.059 0.046 0.000 1.317 277 L HN 0.456 nan 8.230 nan 0.000 0.407 278 P HA 0.152 nan 4.420 nan 0.000 0.270 278 P C 1.035 178.148 177.300 -0.311 0.000 1.223 278 P CA -0.388 62.575 63.100 -0.228 0.000 0.785 278 P CB 0.899 32.546 31.700 -0.088 0.000 0.923 279 L N 2.827 123.831 121.223 -0.365 0.000 2.051 279 L HA -0.249 4.091 4.340 0.000 0.000 0.214 279 L C 2.148 178.782 176.870 -0.393 0.000 1.076 279 L CA 1.949 56.495 54.840 -0.491 0.000 0.758 279 L CB -1.336 40.483 42.059 -0.400 0.000 0.890 279 L HN 0.532 nan 8.230 nan 0.000 0.433 280 E N -2.113 117.899 120.200 -0.312 0.000 2.219 280 E HA -0.270 4.081 4.350 0.000 0.000 0.198 280 E C 1.226 177.637 176.600 -0.314 0.000 0.998 280 E CA 1.681 57.902 56.400 -0.298 0.000 0.818 280 E CB -0.618 28.851 29.700 -0.384 0.000 0.741 280 E HN 0.628 nan 8.360 nan 0.000 0.477 281 H N 0.505 119.513 119.070 -0.103 0.000 2.539 281 H HA 0.174 4.730 4.556 0.000 0.000 0.269 281 H C 1.478 176.755 175.328 -0.085 0.000 0.980 281 H CA 0.833 56.829 56.048 -0.087 0.000 1.152 281 H CB 0.242 29.943 29.762 -0.102 0.000 1.407 281 H HN 0.180 nan 8.280 nan 0.000 0.564 282 T N 1.695 116.196 114.554 -0.088 0.000 2.597 282 T HA -0.173 4.177 4.350 0.000 0.000 0.267 282 T C 2.343 176.971 174.700 -0.121 0.000 1.053 282 T CA 1.226 63.212 62.100 -0.190 0.000 1.165 282 T CB -0.297 68.213 68.868 -0.597 0.000 0.863 282 T HN 0.277 nan 8.240 nan 0.000 0.427 283 L N 0.602 121.762 121.223 -0.105 0.000 2.083 283 L HA -0.062 4.278 4.340 0.000 0.000 0.209 283 L C 3.074 179.870 176.870 -0.123 0.000 1.083 283 L CA 1.139 55.825 54.840 -0.258 0.000 0.752 283 L CB -0.780 40.989 42.059 -0.484 0.000 0.899 283 L HN 0.278 nan 8.230 nan 0.000 0.433 284 A N -0.208 122.604 122.820 -0.013 0.000 1.898 284 A HA -0.115 4.205 4.320 0.000 0.000 0.216 284 A C 2.340 179.973 177.584 0.081 0.000 1.181 284 A CA 1.512 53.577 52.037 0.047 0.000 0.620 284 A CB -0.680 18.347 19.000 0.045 0.000 0.819 284 A HN 0.179 nan 8.150 nan 0.000 0.442 285 V N -0.156 119.824 119.914 0.111 0.000 2.358 285 V HA -0.208 3.912 4.120 0.000 0.000 0.246 285 V C 3.052 179.303 176.094 0.261 0.000 1.047 285 V CA 1.789 64.203 62.300 0.190 0.000 1.035 285 V CB -1.168 30.820 31.823 0.276 0.000 0.658 285 V HN 0.608 nan 8.190 nan 0.000 0.452 286 A N -0.376 122.626 122.820 0.304 0.000 1.883 286 A HA -0.300 4.020 4.320 0.000 0.000 0.217 286 A C 2.288 180.009 177.584 0.228 0.000 1.186 286 A CA 2.174 54.428 52.037 0.361 0.000 0.624 286 A CB -0.552 18.642 19.000 0.323 0.000 0.822 286 A HN 0.613 nan 8.150 nan 0.000 0.444 287 E N -0.334 120.005 120.200 0.233 0.000 2.077 287 E HA -0.118 4.232 4.350 0.000 0.000 0.193 287 E C 2.158 178.781 176.600 0.038 0.000 0.989 287 E CA 0.979 57.469 56.400 0.150 0.000 0.800 287 E CB -0.247 29.604 29.700 0.252 0.000 0.746 287 E HN 0.544 nan 8.360 nan 0.000 0.452 288 A N 0.415 123.268 122.820 0.056 0.000 1.933 288 A HA -0.134 4.186 4.320 0.000 0.000 0.218 288 A C 2.371 179.943 177.584 -0.020 0.000 1.175 288 A CA 1.356 53.391 52.037 -0.004 0.000 0.628 288 A CB -0.563 18.448 19.000 0.018 0.000 0.814 288 A HN 0.225 nan 8.150 nan 0.000 0.444 289 V N -0.500 119.469 119.914 0.092 0.000 2.307 289 V HA -0.211 3.909 4.120 0.000 0.000 0.245 289 V C 2.579 178.712 176.094 0.066 0.000 1.045 289 V CA 1.906 64.323 62.300 0.195 0.000 1.024 289 V CB -0.683 31.308 31.823 0.280 0.000 0.651 289 V HN 0.372 nan 8.190 nan 0.000 0.449 290 V N 0.984 120.817 119.914 -0.135 0.000 2.295 290 V HA -0.274 3.846 4.120 0.000 0.000 0.246 290 V C 2.819 178.766 176.094 -0.246 0.000 1.049 290 V CA 2.674 64.725 62.300 -0.416 0.000 1.024 290 V CB -1.181 30.368 31.823 -0.457 0.000 0.648 290 V HN 0.842 nan 8.190 nan 0.000 0.447 291 T N -3.179 111.265 114.554 -0.184 0.000 2.821 291 T HA -0.185 4.165 4.350 0.000 0.000 0.267 291 T C 1.804 176.357 174.700 -0.246 0.000 1.046 291 T CA 1.891 63.885 62.100 -0.176 0.000 1.139 291 T CB -0.674 68.107 68.868 -0.146 0.000 0.871 291 T HN 0.436 nan 8.240 nan 0.000 0.454 292 T N 1.903 116.240 114.554 -0.363 0.000 2.708 292 T HA -0.120 4.230 4.350 0.000 0.000 0.266 292 T C 2.046 176.458 174.700 -0.480 0.000 1.037 292 T CA 1.637 63.292 62.100 -0.742 0.000 1.146 292 T CB -0.447 67.713 68.868 -1.179 0.000 0.865 292 T HN 0.494 nan 8.240 nan 0.000 0.435 293 Q N 1.730 121.501 119.800 -0.048 0.000 2.084 293 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 293 Q C 2.237 178.316 176.000 0.131 0.000 0.978 293 Q CA 1.620 57.573 55.803 0.250 0.000 0.844 293 Q CB -0.414 28.556 28.738 0.387 0.000 0.898 293 Q HN 0.452 nan 8.270 nan 0.000 0.426 294 R N -0.220 120.284 120.500 0.006 0.000 2.083 294 R HA -0.168 4.172 4.340 0.000 0.000 0.237 294 R C 1.044 177.374 176.300 0.050 0.000 1.137 294 R CA 1.958 58.063 56.100 0.009 0.000 0.951 294 R CB -0.277 29.989 30.300 -0.056 0.000 0.851 294 R HN 0.372 nan 8.270 nan 0.000 0.434 295 D N -0.864 119.547 120.400 0.018 0.000 2.162 295 D HA -0.135 4.505 4.640 0.000 0.000 0.203 295 D C 1.583 178.086 176.300 0.338 0.000 0.967 295 D CA 0.871 54.940 54.000 0.115 0.000 0.840 295 D CB -0.234 40.597 40.800 0.051 0.000 0.972 295 D HN 0.363 nan 8.370 nan 0.000 0.482 296 W N 1.852 123.184 121.300 0.053 0.000 2.863 296 W HA 0.327 4.987 4.660 -0.000 0.000 0.258 296 W C 1.323 177.914 176.519 0.121 0.000 1.298 296 W CA -0.690 56.707 57.345 0.086 0.000 1.451 296 W CB -0.964 28.562 29.460 0.110 0.000 1.107 296 W HN -0.218 nan 8.180 nan 0.000 0.641 297 G N 1.928 110.935 108.800 0.344 0.000 2.474 297 G HA2 -0.167 3.793 3.960 0.000 0.000 0.233 297 G HA3 -0.167 3.793 3.960 0.000 0.000 0.233 297 G C 0.344 175.355 174.900 0.184 0.000 1.278 297 G CA -0.354 44.900 45.100 0.257 0.000 0.861 297 G HN -0.011 nan 8.290 nan 0.000 0.567 298 N N 0.799 119.589 118.700 0.149 0.000 2.365 298 N HA -0.048 4.692 4.740 0.000 0.000 0.265 298 N C 0.479 176.030 175.510 0.068 0.000 1.288 298 N CA -0.042 53.062 53.050 0.089 0.000 0.869 298 N CB 0.391 38.908 38.487 0.050 0.000 1.071 298 N HN 0.258 nan 8.380 nan 0.000 0.480 299 R N 3.379 123.912 120.500 0.055 0.000 4.031 299 R HA 0.171 4.511 4.340 0.000 0.000 0.269 299 R C -0.013 176.301 176.300 0.024 0.000 1.668 299 R CA -0.122 56.004 56.100 0.043 0.000 1.432 299 R CB -0.369 29.958 30.300 0.045 0.000 1.374 299 R HN 0.655 nan 8.270 nan 0.000 0.681 300 T N -2.461 112.102 114.554 0.015 0.000 3.680 300 T HA -0.038 4.312 4.350 0.000 0.000 0.212 300 T C -0.462 174.234 174.700 -0.007 0.000 0.820 300 T CA -0.410 61.691 62.100 0.002 0.000 1.037 300 T CB 0.163 69.028 68.868 -0.004 0.000 1.004 300 T HN 0.112 nan 8.240 nan 0.000 0.339 301 D N 2.261 122.648 120.400 -0.021 0.000 2.365 301 D HA 0.267 4.907 4.640 0.000 0.000 0.237 301 D C 1.225 177.500 176.300 -0.041 0.000 1.190 301 D CA -0.443 53.532 54.000 -0.041 0.000 0.867 301 D CB 1.086 41.844 40.800 -0.071 0.000 1.050 301 D HN 0.351 nan 8.370 nan 0.000 0.491 302 R N 3.423 123.908 120.500 -0.025 0.000 2.193 302 R HA -0.096 4.244 4.340 0.000 0.000 0.229 302 R C 0.832 177.117 176.300 -0.024 0.000 1.110 302 R CA 1.276 57.371 56.100 -0.009 0.000 0.988 302 R CB 0.031 30.331 30.300 0.001 0.000 0.871 302 R HN 0.223 nan 8.270 nan 0.000 0.458 303 K N 0.042 120.399 120.400 -0.072 0.000 2.551 303 K HA 0.013 4.333 4.320 0.000 0.000 0.192 303 K C 0.729 177.145 176.600 -0.307 0.000 1.027 303 K CA 0.606 56.825 56.287 -0.115 0.000 1.059 303 K CB 0.020 32.444 32.500 -0.126 0.000 0.831 303 K HN 0.316 nan 8.250 nan 0.000 0.508 304 N N -0.225 118.300 118.700 -0.291 0.000 2.167 304 N HA 0.115 4.855 4.740 0.000 0.000 0.234 304 N C 0.649 176.141 175.510 -0.030 0.000 1.312 304 N CA 0.117 52.846 53.050 -0.536 0.000 0.861 304 N CB 0.723 38.946 38.487 -0.440 0.000 1.217 304 N HN 0.106 nan 8.380 nan 0.000 0.504 305 A N 0.735 123.598 122.820 0.072 0.000 2.016 305 A HA 0.029 4.349 4.320 0.000 0.000 0.217 305 A C 1.195 178.909 177.584 0.216 0.000 1.162 305 A CA 0.650 52.770 52.037 0.138 0.000 0.662 305 A CB -0.080 18.977 19.000 0.095 0.000 0.812 305 A HN 0.169 nan 8.150 nan 0.000 0.450 306 K N 0.285 120.848 120.400 0.271 0.000 2.494 306 K HA 0.109 4.429 4.320 0.000 0.000 0.273 306 K C 1.137 177.830 176.600 0.156 0.000 0.970 306 K CA 0.995 57.395 56.287 0.188 0.000 0.963 306 K CB 0.265 32.837 32.500 0.120 0.000 0.913 306 K HN 0.224 nan 8.250 nan 0.000 0.502 307 T N 3.434 118.034 114.554 0.078 0.000 2.737 307 T HA -0.220 4.130 4.350 0.000 0.000 0.269 307 T C 1.315 175.983 174.700 -0.052 0.000 1.040 307 T CA 1.991 64.118 62.100 0.046 0.000 1.142 307 T CB -0.252 68.596 68.868 -0.035 0.000 0.861 307 T HN 0.720 nan 8.240 nan 0.000 0.456 308 K N 0.338 120.635 120.400 -0.171 0.000 2.152 308 K HA -0.180 4.140 4.320 0.000 0.000 0.206 308 K C 1.705 178.219 176.600 -0.143 0.000 1.048 308 K CA 1.612 57.767 56.287 -0.219 0.000 0.933 308 K CB -0.541 31.744 32.500 -0.357 0.000 0.721 308 K HN 0.333 nan 8.250 nan 0.000 0.447 309 Y N 2.285 122.626 120.300 0.068 0.000 2.243 309 Y HA -0.021 4.529 4.550 0.000 0.000 0.293 309 Y C 2.725 178.712 175.900 0.145 0.000 1.124 309 Y CA 1.242 59.403 58.100 0.102 0.000 1.159 309 Y CB -0.641 37.833 38.460 0.022 0.000 1.008 309 Y HN 0.070 nan 8.280 nan 0.000 0.527 310 T N 0.746 115.482 114.554 0.304 0.000 2.708 310 T HA -0.173 4.177 4.350 0.000 0.000 0.266 310 T C 2.134 177.018 174.700 0.308 0.000 1.037 310 T CA 1.318 63.615 62.100 0.328 0.000 1.146 310 T CB -0.620 68.494 68.868 0.411 0.000 0.865 310 T HN 0.211 nan 8.240 nan 0.000 0.435 311 L N 0.785 122.114 121.223 0.176 0.000 2.083 311 L HA -0.100 4.240 4.340 0.000 0.000 0.209 311 L C 2.849 179.816 176.870 0.162 0.000 1.083 311 L CA 1.202 56.117 54.840 0.126 0.000 0.752 311 L CB -0.421 41.626 42.059 -0.020 0.000 0.899 311 L HN 0.220 nan 8.230 nan 0.000 0.433 312 E N -0.477 119.826 120.200 0.171 0.000 2.208 312 E HA -0.169 4.181 4.350 0.000 0.000 0.193 312 E C 2.135 178.831 176.600 0.160 0.000 0.988 312 E CA 0.637 57.136 56.400 0.165 0.000 0.828 312 E CB -0.001 29.838 29.700 0.231 0.000 0.763 312 E HN 0.412 nan 8.360 nan 0.000 0.478 313 R N 0.739 121.350 120.500 0.184 0.000 2.062 313 R HA -0.068 4.272 4.340 0.000 0.000 0.226 313 R C 2.379 178.736 176.300 0.095 0.000 1.125 313 R CA 1.392 57.573 56.100 0.136 0.000 0.966 313 R CB 0.129 30.514 30.300 0.141 0.000 0.861 313 R HN 0.158 nan 8.270 nan 0.000 0.433 314 V N -2.696 117.299 119.914 0.134 0.000 3.174 314 V HA 0.382 4.502 4.120 0.000 0.000 0.254 314 V C 0.581 176.752 176.094 0.128 0.000 1.120 314 V CA 0.565 62.915 62.300 0.084 0.000 1.114 314 V CB -0.029 31.835 31.823 0.069 0.000 0.756 314 V HN 0.465 nan 8.190 nan 0.000 0.467 315 G N -0.534 108.365 108.800 0.165 0.000 2.788 315 G HA2 -0.084 3.876 3.960 0.000 0.000 0.686 315 G HA3 -0.084 3.876 3.960 0.000 0.000 0.686 315 G C -0.134 174.872 174.900 0.176 0.000 1.147 315 G CA -0.369 44.810 45.100 0.133 0.000 0.755 315 G HN 0.579 nan 8.290 nan 0.000 0.634 316 V N 1.783 121.762 119.914 0.109 0.000 2.332 316 V HA -0.171 3.949 4.120 0.000 0.000 0.248 316 V C 2.719 178.782 176.094 -0.051 0.000 1.055 316 V CA 2.744 65.078 62.300 0.055 0.000 1.038 316 V CB -0.385 31.449 31.823 0.020 0.000 0.651 316 V HN 0.791 nan 8.190 nan 0.000 0.450 317 E N -0.025 120.161 120.200 -0.022 0.000 2.110 317 E HA -0.155 4.195 4.350 0.000 0.000 0.193 317 E C 2.304 178.933 176.600 0.047 0.000 0.988 317 E CA 1.748 58.126 56.400 -0.035 0.000 0.804 317 E CB -0.583 29.113 29.700 -0.008 0.000 0.745 317 E HN 0.627 nan 8.360 nan 0.000 0.458 318 T N 1.074 115.710 114.554 0.136 0.000 2.737 318 T HA -0.106 4.244 4.350 0.000 0.000 0.265 318 T C 1.635 176.565 174.700 0.383 0.000 1.038 318 T CA 0.920 63.152 62.100 0.221 0.000 1.144 318 T CB -0.437 68.548 68.868 0.195 0.000 0.866 318 T HN 0.098 nan 8.240 nan 0.000 0.434 319 F N 2.240 122.376 119.950 0.310 0.000 2.102 319 F HA -0.029 4.498 4.527 0.000 0.000 0.298 319 F C 2.368 178.219 175.800 0.085 0.000 1.105 319 F CA 1.406 59.595 58.000 0.316 0.000 1.239 319 F CB -0.200 39.018 39.000 0.364 0.000 0.991 319 F HN -0.028 nan 8.300 nan 0.000 0.474 320 K N 0.240 120.695 120.400 0.091 0.000 2.057 320 K HA -0.175 4.145 4.320 0.000 0.000 0.207 320 K C 2.188 178.837 176.600 0.082 0.000 1.049 320 K CA 1.336 57.516 56.287 -0.179 0.000 0.931 320 K CB -0.440 31.649 32.500 -0.685 0.000 0.714 320 K HN 0.289 nan 8.250 nan 0.000 0.440 321 A N 1.096 123.955 122.820 0.065 0.000 1.902 321 A HA -0.192 4.128 4.320 0.000 0.000 0.217 321 A C 1.983 179.601 177.584 0.057 0.000 1.181 321 A CA 1.889 53.972 52.037 0.077 0.000 0.623 321 A CB -0.571 18.476 19.000 0.078 0.000 0.818 321 A HN 0.521 nan 8.150 nan 0.000 0.443 322 E N -0.050 120.168 120.200 0.030 0.000 2.106 322 E HA -0.103 4.247 4.350 0.000 0.000 0.192 322 E C 1.779 178.299 176.600 -0.134 0.000 0.984 322 E CA 1.452 57.800 56.400 -0.087 0.000 0.806 322 E CB -0.381 29.128 29.700 -0.318 0.000 0.750 322 E HN 0.248 nan 8.360 nan 0.000 0.458 323 V N 0.850 120.724 119.914 -0.066 0.000 2.358 323 V HA -0.222 3.898 4.120 0.000 0.000 0.246 323 V C 2.107 178.228 176.094 0.045 0.000 1.047 323 V CA 2.161 64.489 62.300 0.047 0.000 1.035 323 V CB -0.482 31.551 31.823 0.351 0.000 0.658 323 V HN 0.306 nan 8.190 nan 0.000 0.452 324 E N -0.273 119.965 120.200 0.063 0.000 2.110 324 E HA -0.234 4.116 4.350 0.000 0.000 0.193 324 E C 2.444 178.995 176.600 -0.082 0.000 0.988 324 E CA 1.094 57.451 56.400 -0.072 0.000 0.804 324 E CB -0.168 29.518 29.700 -0.024 0.000 0.745 324 E HN 0.428 nan 8.360 nan 0.000 0.458 325 R N 0.993 121.467 120.500 -0.043 0.000 2.073 325 R HA -0.119 4.221 4.340 0.000 0.000 0.234 325 R C 2.272 178.537 176.300 -0.058 0.000 1.134 325 R CA 1.428 57.502 56.100 -0.044 0.000 0.952 325 R CB 0.046 30.332 30.300 -0.023 0.000 0.850 325 R HN 0.049 nan 8.270 nan 0.000 0.433 326 R N -0.395 120.064 120.500 -0.069 0.000 2.092 326 R HA -0.029 4.311 4.340 0.000 0.000 0.231 326 R C 2.267 178.531 176.300 -0.060 0.000 1.119 326 R CA 1.212 57.270 56.100 -0.069 0.000 0.970 326 R CB -0.233 30.010 30.300 -0.095 0.000 0.864 326 R HN 0.237 nan 8.270 nan 0.000 0.440 327 A N 0.256 123.033 122.820 -0.073 0.000 1.968 327 A HA 0.090 4.410 4.320 0.000 0.000 0.217 327 A C 1.569 179.079 177.584 -0.122 0.000 1.169 327 A CA 1.237 53.222 52.037 -0.087 0.000 0.638 327 A CB -0.341 18.584 19.000 -0.124 0.000 0.812 327 A HN 0.479 nan 8.150 nan 0.000 0.446 328 G N -0.985 107.733 108.800 -0.137 0.000 2.142 328 G HA2 -0.165 3.795 3.960 0.000 0.000 0.225 328 G HA3 -0.165 3.795 3.960 0.000 0.000 0.225 328 G C 0.098 174.865 174.900 -0.222 0.000 1.015 328 G CA 0.492 45.510 45.100 -0.136 0.000 0.716 328 G HN 1.578 nan 8.290 nan 0.000 0.508 329 I N -4.779 115.611 120.570 -0.300 0.000 3.343 329 I HA 0.957 5.127 4.170 0.000 0.000 0.315 329 I C -0.958 174.960 176.117 -0.331 0.000 1.153 329 I CA -1.701 59.355 61.300 -0.406 0.000 0.952 329 I CB 1.996 39.587 38.000 -0.682 0.000 1.287 329 I HN -0.177 nan 8.210 nan 0.000 0.472 330 K N 2.095 122.320 120.400 -0.292 0.000 2.426 330 K HA 0.470 4.790 4.320 0.000 0.000 0.254 330 K C -1.575 174.934 176.600 -0.151 0.000 0.936 330 K CA -0.471 55.716 56.287 -0.167 0.000 0.801 330 K CB 1.896 34.365 32.500 -0.052 0.000 1.139 330 K HN 0.477 nan 8.250 nan 0.000 0.424 331 F N 1.862 121.834 119.950 0.037 0.000 2.484 331 F HA 0.089 4.616 4.527 0.000 0.000 0.360 331 F C 1.460 177.323 175.800 0.104 0.000 1.101 331 F CA 0.293 58.340 58.000 0.080 0.000 1.251 331 F CB 0.539 39.599 39.000 0.100 0.000 1.132 331 F HN 0.348 nan 8.300 nan 0.000 0.570 332 E N 3.948 124.367 120.200 0.366 0.000 2.312 332 E HA 0.266 4.616 4.350 0.000 0.000 0.259 332 E C -2.288 174.482 176.600 0.284 0.000 1.122 332 E CA -1.891 54.683 56.400 0.291 0.000 0.922 332 E CB 0.371 30.280 29.700 0.350 0.000 1.109 332 E HN 0.258 nan 8.360 nan 0.000 0.442 333 P HA -0.010 nan 4.420 nan 0.000 0.269 333 P C -0.401 176.996 177.300 0.161 0.000 1.209 333 P CA -0.056 63.128 63.100 0.140 0.000 0.776 333 P CB 0.403 32.152 31.700 0.081 0.000 0.876 334 I N 2.959 123.623 120.570 0.156 0.000 2.845 334 I HA -0.067 4.104 4.170 0.000 0.000 0.296 334 I C 1.247 177.437 176.117 0.122 0.000 1.216 334 I CA 0.763 62.172 61.300 0.181 0.000 1.438 334 I CB -0.241 37.870 38.000 0.186 0.000 1.342 334 I HN 0.290 nan 8.210 nan 0.000 0.577 335 R N 6.821 127.387 120.500 0.110 0.000 2.410 335 R HA 0.365 4.705 4.340 0.000 0.000 0.288 335 R C -2.262 174.123 176.300 0.142 0.000 1.051 335 R CA -1.978 54.128 56.100 0.009 0.000 1.021 335 R CB 0.180 30.407 30.300 -0.121 0.000 1.032 335 R HN 0.281 nan 8.270 nan 0.000 0.481 336 P HA -0.015 nan 4.420 nan 0.000 0.265 336 P C -1.182 176.208 177.300 0.149 0.000 1.193 336 P CA 0.513 63.659 63.100 0.077 0.000 0.765 336 P CB 0.182 31.884 31.700 0.003 0.000 0.823 337 Y N -0.808 119.432 120.300 -0.100 0.000 2.558 337 Y HA 0.685 5.235 4.550 -0.000 0.000 0.333 337 Y C -1.153 174.580 175.900 -0.277 0.000 1.125 337 Y CA -1.198 56.792 58.100 -0.183 0.000 1.039 337 Y CB 1.293 39.631 38.460 -0.203 0.000 1.331 337 Y HN 0.333 nan 8.280 nan 0.000 0.456 338 E N 1.996 121.942 120.200 -0.423 0.000 2.408 338 E HA 0.588 4.938 4.350 0.000 0.000 0.275 338 E C -2.003 174.353 176.600 -0.406 0.000 0.935 338 E CA -0.938 55.196 56.400 -0.444 0.000 0.775 338 E CB 2.657 32.244 29.700 -0.189 0.000 1.277 338 E HN 0.455 nan 8.360 nan 0.000 0.455 339 F N 0.147 120.135 119.950 0.064 0.000 2.522 339 F HA 0.294 4.821 4.527 0.000 0.000 0.324 339 F C 1.313 177.169 175.800 0.094 0.000 1.077 339 F CA -0.595 57.474 58.000 0.116 0.000 0.944 339 F CB 2.000 41.081 39.000 0.135 0.000 1.175 339 F HN 0.493 nan 8.300 nan 0.000 0.468 340 T N -1.994 112.757 114.554 0.329 0.000 2.971 340 T HA 0.628 4.978 4.350 0.000 0.000 0.252 340 T C 0.496 175.324 174.700 0.215 0.000 1.022 340 T CA 0.261 62.490 62.100 0.216 0.000 0.980 340 T CB 0.268 69.231 68.868 0.158 0.000 1.044 340 T HN 0.902 nan 8.240 nan 0.000 0.501 341 G N 0.167 109.107 108.800 0.233 0.000 2.441 341 G HA2 0.516 4.476 3.960 0.000 0.000 0.294 341 G HA3 0.516 4.476 3.960 0.000 0.000 0.294 341 G C -0.874 174.093 174.900 0.112 0.000 1.393 341 G CA -0.933 44.272 45.100 0.176 0.000 0.796 341 G HN 0.022 nan 8.290 nan 0.000 0.494 342 R N -0.865 119.679 120.500 0.073 0.000 2.541 342 R HA 0.270 4.610 4.340 0.000 0.000 0.332 342 R C 1.108 177.413 176.300 0.008 0.000 0.951 342 R CA 0.189 56.299 56.100 0.017 0.000 1.136 342 R CB 1.569 31.868 30.300 -0.001 0.000 1.449 342 R HN 0.658 nan 8.270 nan 0.000 0.531 343 G N 0.490 109.297 108.800 0.011 0.000 2.537 343 G HA2 0.146 4.106 3.960 0.000 0.000 0.273 343 G HA3 0.146 4.106 3.960 0.000 0.000 0.273 343 G C -0.489 174.401 174.900 -0.016 0.000 1.189 343 G CA -0.366 44.721 45.100 -0.021 0.000 0.881 343 G HN -0.079 nan 8.290 nan 0.000 0.535 344 D N -0.628 119.759 120.400 -0.021 0.000 2.383 344 D HA 0.265 4.905 4.640 0.000 0.000 0.248 344 D C 0.421 176.708 176.300 -0.022 0.000 1.170 344 D CA 0.039 54.021 54.000 -0.031 0.000 0.977 344 D CB 0.997 41.783 40.800 -0.023 0.000 1.120 344 D HN 0.224 nan 8.370 nan 0.000 0.481 345 R N 1.089 121.572 120.500 -0.030 0.000 3.070 345 R HA 0.262 4.602 4.340 0.000 0.000 0.252 345 R C -0.238 176.062 176.300 0.000 0.000 1.370 345 R CA -0.676 55.428 56.100 0.007 0.000 1.482 345 R CB 0.229 30.537 30.300 0.013 0.000 1.220 345 R HN 0.253 nan 8.270 nan 0.000 0.622 346 I N 2.187 122.753 120.570 -0.007 0.000 2.741 346 I HA 0.019 4.189 4.170 0.000 0.000 0.288 346 I C 1.401 177.501 176.117 -0.028 0.000 1.192 346 I CA 1.235 62.520 61.300 -0.024 0.000 1.426 346 I CB -0.637 37.353 38.000 -0.018 0.000 1.367 346 I HN 0.846 nan 8.210 nan 0.000 0.563 347 G N 6.745 115.486 108.800 -0.098 0.000 2.500 347 G HA2 -0.196 3.764 3.960 0.000 0.000 0.209 347 G HA3 -0.196 3.764 3.960 0.000 0.000 0.209 347 G C -1.200 173.630 174.900 -0.117 0.000 1.283 347 G CA -0.784 44.239 45.100 -0.130 0.000 0.960 347 G HN 0.551 nan 8.290 nan 0.000 0.528 348 W N 0.483 121.850 121.300 0.112 0.000 2.316 348 W HA 0.528 5.189 4.660 0.000 0.000 0.311 348 W C 0.742 177.434 176.519 0.287 0.000 1.217 348 W CA 0.131 57.609 57.345 0.221 0.000 1.199 348 W CB 1.567 31.156 29.460 0.215 0.000 1.202 348 W HN 0.808 nan 8.180 nan 0.000 0.528 349 V N 0.937 121.194 119.914 0.573 0.000 2.789 349 V HA 0.543 4.663 4.120 0.000 0.000 0.311 349 V C -0.672 175.458 176.094 0.060 0.000 1.073 349 V CA -1.941 60.537 62.300 0.297 0.000 0.921 349 V CB 1.673 33.612 31.823 0.192 0.000 1.009 349 V HN 0.478 nan 8.190 nan 0.000 0.426 350 K N 2.675 122.862 120.400 -0.356 0.000 2.297 350 K HA 0.657 4.977 4.320 0.000 0.000 0.286 350 K C 0.532 176.831 176.600 -0.502 0.000 1.053 350 K CA 0.555 56.293 56.287 -0.915 0.000 0.940 350 K CB 0.887 32.819 32.500 -0.947 0.000 1.019 350 K HN 1.140 nan 8.250 nan 0.000 0.475 351 G N 3.769 112.206 108.800 -0.604 0.000 2.782 351 G HA2 0.345 4.305 3.960 0.000 0.000 0.201 351 G HA3 0.345 4.305 3.960 0.000 0.000 0.201 351 G C -0.102 174.651 174.900 -0.244 0.000 1.374 351 G CA -0.874 44.002 45.100 -0.373 0.000 1.039 351 G HN 0.774 nan 8.290 nan 0.000 0.576 352 I N -2.069 118.434 120.570 -0.112 0.000 2.662 352 I HA 0.403 4.573 4.170 0.000 0.000 0.291 352 I C 0.089 176.161 176.117 -0.074 0.000 1.046 352 I CA -0.559 60.704 61.300 -0.062 0.000 1.361 352 I CB 0.904 38.911 38.000 0.012 0.000 1.429 352 I HN 0.591 nan 8.210 nan 0.000 0.558 353 D N 2.870 123.239 120.400 -0.053 0.000 3.935 353 D HA -0.279 4.361 4.640 0.000 0.000 0.149 353 D C 0.282 176.553 176.300 -0.049 0.000 0.932 353 D CA 1.654 55.635 54.000 -0.031 0.000 1.083 353 D CB -0.837 39.962 40.800 -0.002 0.000 0.549 353 D HN 1.021 nan 8.370 nan 0.000 0.577 354 D N 1.403 121.798 120.400 -0.008 0.000 2.501 354 D HA 0.071 4.711 4.640 0.000 0.000 0.226 354 D C -0.254 176.099 176.300 0.088 0.000 1.198 354 D CA -0.147 53.879 54.000 0.042 0.000 0.830 354 D CB -0.726 40.122 40.800 0.080 0.000 1.014 354 D HN 0.305 nan 8.370 nan 0.000 0.496 355 N N 0.208 118.888 118.700 -0.034 0.000 2.518 355 N HA 0.302 5.042 4.740 0.000 0.000 0.283 355 N C -1.001 174.362 175.510 -0.245 0.000 1.119 355 N CA -0.338 52.706 53.050 -0.011 0.000 0.983 355 N CB 0.815 39.292 38.487 -0.017 0.000 1.139 355 N HN 0.055 nan 8.380 nan 0.000 0.465 356 W N 0.193 121.418 121.300 -0.125 0.000 2.882 356 W HA 0.367 5.027 4.660 -0.000 0.000 0.345 356 W C -0.306 176.233 176.519 0.034 0.000 1.125 356 W CA -0.515 56.791 57.345 -0.065 0.000 1.167 356 W CB 1.011 30.501 29.460 0.049 0.000 1.431 356 W HN 0.321 nan 8.180 nan 0.000 0.543 357 H N 2.700 122.088 119.070 0.530 0.000 2.547 357 H HA 0.434 4.991 4.556 0.000 0.000 0.342 357 H C -1.215 174.176 175.328 0.105 0.000 1.048 357 H CA -0.986 55.212 56.048 0.250 0.000 1.204 357 H CB 1.879 31.687 29.762 0.077 0.000 1.493 357 H HN 0.241 nan 8.280 nan 0.000 0.511 358 L N 3.337 124.461 121.223 -0.165 0.000 2.276 358 L HA 0.327 4.667 4.340 0.000 0.000 0.286 358 L C -0.242 176.376 176.870 -0.420 0.000 1.024 358 L CA -0.120 54.299 54.840 -0.701 0.000 0.826 358 L CB 0.994 42.185 42.059 -1.446 0.000 1.211 358 L HN 0.471 nan 8.230 nan 0.000 0.422 359 T N 6.425 120.803 114.554 -0.294 0.000 2.771 359 T HA 0.518 4.868 4.350 0.000 0.000 0.291 359 T C -0.075 174.491 174.700 -0.223 0.000 0.954 359 T CA -0.199 61.768 62.100 -0.223 0.000 1.045 359 T CB 0.535 69.326 68.868 -0.128 0.000 0.917 359 T HN 0.413 nan 8.240 nan 0.000 0.484 360 L N 3.589 124.676 121.223 -0.227 0.000 2.296 360 L HA 0.514 4.854 4.340 0.000 0.000 0.286 360 L C -0.128 176.693 176.870 -0.081 0.000 1.023 360 L CA -1.089 53.648 54.840 -0.172 0.000 0.812 360 L CB 0.921 42.834 42.059 -0.242 0.000 1.223 360 L HN 0.583 nan 8.230 nan 0.000 0.421 361 F N 5.314 125.188 119.950 -0.127 0.000 2.472 361 F HA 0.412 4.939 4.527 -0.000 0.000 0.364 361 F C -0.208 175.550 175.800 -0.069 0.000 1.090 361 F CA -0.214 57.733 58.000 -0.089 0.000 1.188 361 F CB 0.269 39.225 39.000 -0.073 0.000 1.105 361 F HN 0.217 nan 8.300 nan 0.000 0.536 362 I N 6.283 126.350 120.570 -0.838 0.000 2.420 362 I HA 0.146 4.316 4.170 0.000 0.000 0.282 362 I C -0.285 175.289 176.117 -0.905 0.000 1.019 362 I CA -0.782 60.124 61.300 -0.657 0.000 1.130 362 I CB 1.470 39.291 38.000 -0.298 0.000 1.262 362 I HN 0.587 nan 8.210 nan 0.000 0.454 363 E N 7.005 126.681 120.200 -0.874 0.000 2.493 363 E HA -0.059 4.291 4.350 0.000 0.000 0.255 363 E C 0.320 176.796 176.600 -0.207 0.000 0.999 363 E CA 0.427 56.532 56.400 -0.491 0.000 0.934 363 E CB 0.222 29.862 29.700 -0.100 0.000 0.940 363 E HN 0.571 nan 8.360 nan 0.000 0.473 364 N N 3.290 121.910 118.700 -0.134 0.000 2.778 364 N HA -0.244 4.496 4.740 0.000 0.000 0.249 364 N C 0.714 176.199 175.510 -0.042 0.000 1.069 364 N CA 1.143 54.168 53.050 -0.042 0.000 0.831 364 N CB -1.496 36.997 38.487 0.010 0.000 1.142 364 N HN 0.865 nan 8.380 nan 0.000 0.573 365 G N 0.111 108.848 108.800 -0.105 0.000 2.187 365 G HA2 -0.394 3.566 3.960 0.000 0.000 0.261 365 G HA3 -0.394 3.566 3.960 0.000 0.000 0.261 365 G C 0.135 175.047 174.900 0.021 0.000 1.000 365 G CA 0.922 45.990 45.100 -0.052 0.000 0.718 365 G HN 0.616 nan 8.290 nan 0.000 0.519 366 R N 0.383 120.905 120.500 0.036 0.000 2.220 366 R HA 0.588 4.928 4.340 0.000 0.000 0.340 366 R C 0.220 176.598 176.300 0.131 0.000 1.076 366 R CA -0.733 55.430 56.100 0.105 0.000 0.920 366 R CB -0.116 30.268 30.300 0.140 0.000 1.062 366 R HN 0.269 nan 8.270 nan 0.000 0.469 367 I N 6.425 127.064 120.570 0.116 0.000 2.291 367 I HA 0.302 4.472 4.170 0.000 0.000 0.290 367 I C -0.719 175.423 176.117 0.041 0.000 1.050 367 I CA -0.557 60.807 61.300 0.106 0.000 1.245 367 I CB 0.775 38.876 38.000 0.167 0.000 1.405 367 I HN 0.472 nan 8.210 nan 0.000 0.478 368 L N 5.887 127.069 121.223 -0.069 0.000 2.540 368 L HA 0.511 4.851 4.340 0.000 0.000 0.256 368 L C -1.507 175.120 176.870 -0.405 0.000 1.001 368 L CA -0.480 54.198 54.840 -0.270 0.000 0.843 368 L CB 2.320 44.099 42.059 -0.466 0.000 1.436 368 L HN 0.257 nan 8.230 nan 0.000 0.410 369 D N 1.875 122.080 120.400 -0.325 0.000 2.295 369 D HA 0.347 4.987 4.640 0.000 0.000 0.248 369 D C -1.224 174.886 176.300 -0.317 0.000 1.154 369 D CA 0.607 54.481 54.000 -0.210 0.000 0.857 369 D CB 0.548 41.297 40.800 -0.084 0.000 1.117 369 D HN 0.237 nan 8.370 nan 0.000 0.468 370 Y N 1.536 121.857 120.300 0.036 0.000 2.496 370 Y HA 0.346 4.896 4.550 -0.000 0.000 0.331 370 Y C -1.796 174.120 175.900 0.027 0.000 1.140 370 Y CA -2.663 55.456 58.100 0.033 0.000 1.166 370 Y CB 0.828 39.308 38.460 0.032 0.000 1.249 370 Y HN 0.185 nan 8.280 nan 0.000 0.479 371 P HA 0.087 nan 4.420 nan 0.000 0.260 371 P C -0.039 177.322 177.300 0.101 0.000 1.185 371 P CA 1.629 64.797 63.100 0.112 0.000 0.763 371 P CB 0.436 32.193 31.700 0.095 0.000 0.776 372 A N 3.548 126.413 122.820 0.075 0.000 3.172 372 A HA -0.254 4.066 4.320 0.000 0.000 0.263 372 A C 0.501 178.126 177.584 0.070 0.000 1.215 372 A CA 1.042 53.115 52.037 0.060 0.000 1.065 372 A CB -2.088 16.941 19.000 0.047 0.000 1.148 372 A HN 0.631 nan 8.150 nan 0.000 0.904 373 R N -0.746 119.815 120.500 0.102 0.000 2.818 373 R HA 0.263 4.603 4.340 0.000 0.000 0.258 373 R C -3.014 173.361 176.300 0.124 0.000 1.797 373 R CA -0.989 55.179 56.100 0.114 0.000 1.532 373 R CB 1.559 31.945 30.300 0.144 0.000 1.413 373 R HN 0.296 nan 8.270 nan 0.000 0.622 374 P HA 0.049 nan 4.420 nan 0.000 0.230 374 P C 0.775 178.104 177.300 0.049 0.000 1.791 374 P CA 0.009 63.138 63.100 0.048 0.000 1.020 374 P CB 0.128 31.850 31.700 0.037 0.000 1.977 375 L N 0.651 121.914 121.223 0.067 0.000 2.042 375 L HA -0.199 4.141 4.340 0.000 0.000 0.210 375 L C 2.659 179.565 176.870 0.059 0.000 1.076 375 L CA 1.772 56.648 54.840 0.060 0.000 0.749 375 L CB -0.942 41.174 42.059 0.095 0.000 0.893 375 L HN 0.188 nan 8.230 nan 0.000 0.432 376 K N -0.219 120.214 120.400 0.054 0.000 2.057 376 K HA -0.130 4.190 4.320 0.000 0.000 0.206 376 K C 2.068 178.738 176.600 0.117 0.000 1.050 376 K CA 1.676 58.021 56.287 0.097 0.000 0.935 376 K CB 0.019 32.546 32.500 0.046 0.000 0.715 376 K HN 0.182 nan 8.250 nan 0.000 0.439 377 T N -0.146 114.451 114.554 0.072 0.000 2.812 377 T HA -0.058 4.292 4.350 0.000 0.000 0.264 377 T C 1.722 176.469 174.700 0.078 0.000 1.042 377 T CA 1.233 63.377 62.100 0.073 0.000 1.140 377 T CB -0.442 68.454 68.868 0.046 0.000 0.870 377 T HN 0.506 nan 8.240 nan 0.000 0.445 378 G N 1.537 110.370 108.800 0.056 0.000 2.440 378 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 378 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 378 G C 1.476 176.393 174.900 0.029 0.000 1.154 378 G CA 0.584 45.704 45.100 0.033 0.000 0.767 378 G HN 0.442 nan 8.290 nan 0.000 0.552 379 L N -0.420 120.826 121.223 0.038 0.000 2.141 379 L HA -0.001 4.339 4.340 0.000 0.000 0.209 379 L C 2.664 179.636 176.870 0.170 0.000 1.094 379 L CA 0.336 55.177 54.840 0.001 0.000 0.763 379 L CB -0.316 41.744 42.059 0.002 0.000 0.908 379 L HN 0.233 nan 8.230 nan 0.000 0.437 380 L N -0.345 121.031 121.223 0.254 0.000 2.056 380 L HA -0.153 4.187 4.340 0.000 0.000 0.207 380 L C 2.532 179.510 176.870 0.180 0.000 1.078 380 L CA 1.757 56.764 54.840 0.278 0.000 0.749 380 L CB -0.595 41.590 42.059 0.210 0.000 0.901 380 L HN 0.139 nan 8.230 nan 0.000 0.433 381 E N -0.091 120.183 120.200 0.124 0.000 2.110 381 E HA -0.189 4.161 4.350 0.000 0.000 0.193 381 E C 2.350 179.011 176.600 0.102 0.000 0.988 381 E CA 1.618 58.075 56.400 0.094 0.000 0.804 381 E CB -0.287 29.453 29.700 0.066 0.000 0.745 381 E HN 0.593 nan 8.360 nan 0.000 0.458 382 I N 0.780 121.414 120.570 0.106 0.000 2.286 382 I HA -0.187 3.983 4.170 0.000 0.000 0.245 382 I C 2.374 178.627 176.117 0.227 0.000 1.104 382 I CA 0.887 62.263 61.300 0.127 0.000 1.397 382 I CB -0.249 37.772 38.000 0.034 0.000 1.072 382 I HN -0.018 nan 8.210 nan 0.000 0.417 383 A N 0.750 123.729 122.820 0.265 0.000 2.019 383 A HA -0.207 4.113 4.320 0.000 0.000 0.219 383 A C 2.251 179.893 177.584 0.096 0.000 1.164 383 A CA 1.497 53.623 52.037 0.149 0.000 0.644 383 A CB -0.403 18.690 19.000 0.155 0.000 0.805 383 A HN 0.340 nan 8.150 nan 0.000 0.449 384 K N -0.424 120.046 120.400 0.117 0.000 2.155 384 K HA 0.008 4.328 4.320 0.000 0.000 0.203 384 K C 1.599 178.243 176.600 0.073 0.000 1.052 384 K CA 1.531 57.867 56.287 0.082 0.000 0.948 384 K CB -0.230 32.317 32.500 0.079 0.000 0.728 384 K HN 0.826 nan 8.250 nan 0.000 0.448 385 I N -2.577 118.054 120.570 0.102 0.000 4.057 385 I HA 0.146 4.316 4.170 0.000 0.000 0.334 385 I C 0.467 176.670 176.117 0.142 0.000 1.308 385 I CA -0.475 60.884 61.300 0.099 0.000 1.125 385 I CB -0.069 37.987 38.000 0.094 0.000 1.034 385 I HN -0.102 nan 8.210 nan 0.000 0.401 386 H N 2.999 122.099 119.070 0.050 0.000 2.803 386 H HA 0.194 4.750 4.556 0.000 0.000 0.330 386 H C 1.110 176.452 175.328 0.023 0.000 1.057 386 H CA 0.258 56.342 56.048 0.061 0.000 1.458 386 H CB 1.084 30.907 29.762 0.102 0.000 1.470 386 H HN 0.066 nan 8.280 nan 0.000 0.560 387 K N 3.281 123.478 120.400 -0.338 0.000 1.973 387 K HA -0.031 4.289 4.320 0.000 0.000 0.210 387 K C 1.200 177.484 176.600 -0.526 0.000 1.045 387 K CA 1.169 57.262 56.287 -0.323 0.000 0.937 387 K CB -0.458 31.975 32.500 -0.111 0.000 0.721 387 K HN 0.801 nan 8.250 nan 0.000 0.438 388 G N 0.771 109.090 108.800 -0.802 0.000 2.803 388 G HA2 0.058 4.018 3.960 0.000 0.000 0.177 388 G HA3 0.058 4.018 3.960 0.000 0.000 0.177 388 G C -0.356 174.309 174.900 -0.392 0.000 1.629 388 G CA 0.359 45.217 45.100 -0.403 0.000 1.077 388 G HN 0.515 nan 8.290 nan 0.000 0.556 389 D N -1.922 118.472 120.400 -0.010 0.000 2.727 389 D HA 0.608 5.248 4.640 0.000 0.000 0.264 389 D C -1.006 175.470 176.300 0.293 0.000 1.101 389 D CA -0.782 53.228 54.000 0.017 0.000 1.122 389 D CB 0.670 41.448 40.800 -0.036 0.000 1.390 389 D HN 0.137 nan 8.370 nan 0.000 0.606 390 F N -0.928 119.038 119.950 0.027 0.000 2.541 390 F HA 0.607 5.134 4.527 0.000 0.000 0.331 390 F C 0.309 176.057 175.800 -0.088 0.000 1.057 390 F CA -1.127 56.818 58.000 -0.093 0.000 0.975 390 F CB 1.409 40.279 39.000 -0.217 0.000 1.246 390 F HN 0.076 nan 8.300 nan 0.000 0.484 391 R N 1.830 122.370 120.500 0.067 0.000 2.514 391 R HA 0.530 4.870 4.340 0.000 0.000 0.296 391 R C -1.275 175.013 176.300 -0.020 0.000 1.012 391 R CA -0.624 55.469 56.100 -0.012 0.000 0.897 391 R CB 2.274 32.497 30.300 -0.128 0.000 1.184 391 R HN 0.508 nan 8.270 nan 0.000 0.440 392 I N 3.040 123.637 120.570 0.045 0.000 2.371 392 I HA 0.095 4.265 4.170 0.000 0.000 0.290 392 I C 1.223 177.345 176.117 0.009 0.000 1.028 392 I CA -0.112 61.215 61.300 0.044 0.000 1.345 392 I CB 1.309 39.388 38.000 0.132 0.000 1.407 392 I HN 0.625 nan 8.210 nan 0.000 0.501 393 T N 2.485 117.026 114.554 -0.022 0.000 2.847 393 T HA 0.427 4.777 4.350 0.000 0.000 0.279 393 T C 1.018 175.710 174.700 -0.012 0.000 0.984 393 T CA -0.419 61.666 62.100 -0.026 0.000 0.988 393 T CB 1.757 70.597 68.868 -0.047 0.000 1.040 393 T HN 0.631 nan 8.240 nan 0.000 0.528 394 A N 0.939 123.751 122.820 -0.014 0.000 2.239 394 A HA 0.100 4.420 4.320 0.000 0.000 0.209 394 A C 1.676 179.252 177.584 -0.014 0.000 1.171 394 A CA 0.219 52.248 52.037 -0.014 0.000 0.768 394 A CB -0.646 18.341 19.000 -0.021 0.000 0.790 394 A HN 0.811 nan 8.150 nan 0.000 0.478 395 N N 0.150 118.843 118.700 -0.013 0.000 2.279 395 N HA 0.098 4.838 4.740 0.000 0.000 0.226 395 N C -0.541 174.962 175.510 -0.011 0.000 1.126 395 N CA 0.130 53.179 53.050 -0.002 0.000 0.846 395 N CB 0.321 38.815 38.487 0.011 0.000 1.050 395 N HN 0.531 nan 8.380 nan 0.000 0.502 396 Q N -0.629 119.159 119.800 -0.020 0.000 2.494 396 Q HA -0.170 4.170 4.340 0.000 0.000 0.272 396 Q C -0.647 175.307 176.000 -0.076 0.000 1.145 396 Q CA 0.738 56.522 55.803 -0.033 0.000 0.943 396 Q CB -1.272 27.448 28.738 -0.031 0.000 1.338 396 Q HN 0.368 nan 8.270 nan 0.000 0.492 397 N N -0.093 118.562 118.700 -0.076 0.000 2.741 397 N HA 0.788 5.528 4.740 0.000 0.000 0.310 397 N C -1.070 174.365 175.510 -0.125 0.000 1.295 397 N CA -0.688 52.290 53.050 -0.119 0.000 0.893 397 N CB 1.139 39.573 38.487 -0.088 0.000 1.247 397 N HN 0.093 nan 8.380 nan 0.000 0.596 398 L N 0.616 121.725 121.223 -0.191 0.000 2.436 398 L HA 0.582 4.922 4.340 0.000 0.000 0.268 398 L C -1.369 175.309 176.870 -0.319 0.000 0.974 398 L CA -0.357 54.321 54.840 -0.270 0.000 0.826 398 L CB 1.348 43.158 42.059 -0.415 0.000 1.291 398 L HN 0.446 nan 8.230 nan 0.000 0.406 399 I N 5.812 126.209 120.570 -0.288 0.000 2.354 399 I HA 0.373 4.543 4.170 0.000 0.000 0.292 399 I C -0.396 175.547 176.117 -0.290 0.000 0.989 399 I CA -0.484 60.654 61.300 -0.270 0.000 1.188 399 I CB 1.566 39.439 38.000 -0.212 0.000 1.342 399 I HN 0.475 nan 8.210 nan 0.000 0.457 400 I N 6.348 126.714 120.570 -0.340 0.000 2.269 400 I HA 0.299 4.469 4.170 0.000 0.000 0.293 400 I C 0.619 176.711 176.117 -0.042 0.000 1.106 400 I CA -0.043 61.069 61.300 -0.313 0.000 1.248 400 I CB 0.627 38.322 38.000 -0.509 0.000 1.444 400 I HN 0.613 nan 8.210 nan 0.000 0.497 401 A N 4.561 127.484 122.820 0.172 0.000 2.310 401 A HA 0.661 4.981 4.320 0.000 0.000 0.299 401 A C 0.978 178.873 177.584 0.519 0.000 1.147 401 A CA 0.108 52.330 52.037 0.308 0.000 0.818 401 A CB 0.651 19.645 19.000 -0.010 0.000 1.096 401 A HN 1.033 nan 8.150 nan 0.000 0.495 402 G N 0.876 110.038 108.800 0.603 0.000 2.289 402 G HA2 -0.058 3.902 3.960 0.000 0.000 0.280 402 G HA3 -0.058 3.902 3.960 0.000 0.000 0.280 402 G C -0.144 174.992 174.900 0.393 0.000 1.089 402 G CA 0.060 45.392 45.100 0.386 0.000 0.939 402 G HN 1.330 nan 8.290 nan 0.000 0.499 403 V N 1.172 121.359 119.914 0.454 0.000 2.406 403 V HA 0.368 4.488 4.120 0.000 0.000 0.272 403 V C -1.351 174.925 176.094 0.304 0.000 1.043 403 V CA -1.528 61.032 62.300 0.433 0.000 0.915 403 V CB 1.575 33.714 31.823 0.526 0.000 0.988 403 V HN 0.225 nan 8.190 nan 0.000 0.466 404 P HA 0.123 nan 4.420 nan 0.000 0.271 404 P C 0.983 178.340 177.300 0.095 0.000 1.218 404 P CA -0.163 63.028 63.100 0.152 0.000 0.780 404 P CB 0.785 32.541 31.700 0.094 0.000 0.901 405 E N 1.159 121.424 120.200 0.110 0.000 2.114 405 E HA -0.230 4.120 4.350 0.000 0.000 0.199 405 E C 1.641 178.140 176.600 -0.169 0.000 1.008 405 E CA 2.135 58.475 56.400 -0.100 0.000 0.810 405 E CB -0.196 29.521 29.700 0.028 0.000 0.739 405 E HN 0.529 nan 8.360 nan 0.000 0.456 406 S N 0.477 116.139 115.700 -0.064 0.000 2.442 406 S HA -0.112 4.358 4.470 0.000 0.000 0.236 406 S C 1.474 176.038 174.600 -0.059 0.000 1.007 406 S CA 0.799 58.963 58.200 -0.060 0.000 0.965 406 S CB 0.012 63.200 63.200 -0.019 0.000 0.773 406 S HN 0.178 nan 8.310 nan 0.000 0.504 407 E N 1.260 121.436 120.200 -0.039 0.000 2.452 407 E HA 0.187 4.537 4.350 0.000 0.000 0.197 407 E C 1.583 178.174 176.600 -0.016 0.000 1.022 407 E CA 0.091 56.495 56.400 0.006 0.000 0.890 407 E CB -0.114 29.637 29.700 0.086 0.000 0.918 407 E HN 0.604 nan 8.360 nan 0.000 0.496 408 K N 1.299 121.590 120.400 -0.181 0.000 2.044 408 K HA -0.159 4.161 4.320 0.000 0.000 0.210 408 K C 2.140 178.668 176.600 -0.119 0.000 1.049 408 K CA 1.713 57.792 56.287 -0.346 0.000 0.927 408 K CB -0.184 31.715 32.500 -1.003 0.000 0.713 408 K HN 0.055 nan 8.250 nan 0.000 0.443 409 A N 1.490 124.220 122.820 -0.149 0.000 1.933 409 A HA -0.213 4.107 4.320 0.000 0.000 0.218 409 A C 2.050 179.639 177.584 0.008 0.000 1.175 409 A CA 1.690 53.687 52.037 -0.067 0.000 0.628 409 A CB -0.343 18.605 19.000 -0.088 0.000 0.814 409 A HN 0.248 nan 8.150 nan 0.000 0.444 410 K N -0.392 120.018 120.400 0.018 0.000 2.025 410 K HA -0.080 4.240 4.320 0.000 0.000 0.207 410 K C 1.785 178.430 176.600 0.074 0.000 1.049 410 K CA 1.442 57.754 56.287 0.042 0.000 0.933 410 K CB -0.203 32.323 32.500 0.043 0.000 0.714 410 K HN 0.370 nan 8.250 nan 0.000 0.438 411 I N 1.508 122.148 120.570 0.117 0.000 2.179 411 I HA -0.228 3.942 4.170 0.000 0.000 0.242 411 I C 2.355 178.544 176.117 0.119 0.000 1.088 411 I CA 1.497 62.876 61.300 0.131 0.000 1.357 411 I CB -1.099 37.029 38.000 0.214 0.000 1.051 411 I HN 0.417 nan 8.210 nan 0.000 0.409 412 E N 1.212 121.534 120.200 0.204 0.000 2.153 412 E HA -0.263 4.087 4.350 0.000 0.000 0.194 412 E C 2.240 178.889 176.600 0.081 0.000 0.988 412 E CA 1.179 57.688 56.400 0.181 0.000 0.811 412 E CB 0.090 29.961 29.700 0.285 0.000 0.746 412 E HN 0.344 nan 8.360 nan 0.000 0.466 413 K N 0.418 120.855 120.400 0.062 0.000 2.025 413 K HA -0.136 4.184 4.320 0.000 0.000 0.207 413 K C 2.130 178.746 176.600 0.028 0.000 1.049 413 K CA 1.408 57.717 56.287 0.037 0.000 0.933 413 K CB -0.073 32.444 32.500 0.029 0.000 0.714 413 K HN 0.154 nan 8.250 nan 0.000 0.438 414 I N 0.910 121.497 120.570 0.028 0.000 2.142 414 I HA -0.256 3.914 4.170 0.000 0.000 0.240 414 I C 2.545 178.661 176.117 -0.001 0.000 1.078 414 I CA 1.238 62.548 61.300 0.018 0.000 1.343 414 I CB -0.513 37.501 38.000 0.022 0.000 1.046 414 I HN 0.240 nan 8.210 nan 0.000 0.405 415 A N 0.782 123.590 122.820 -0.020 0.000 1.908 415 A HA -0.286 4.034 4.320 0.000 0.000 0.218 415 A C 2.284 179.851 177.584 -0.028 0.000 1.181 415 A CA 2.166 54.171 52.037 -0.054 0.000 0.627 415 A CB -0.506 18.430 19.000 -0.106 0.000 0.818 415 A HN 0.258 nan 8.150 nan 0.000 0.445 416 K N 0.145 120.541 120.400 -0.006 0.000 2.026 416 K HA -0.127 4.193 4.320 0.000 0.000 0.208 416 K C 1.860 178.465 176.600 0.009 0.000 1.048 416 K CA 2.003 58.293 56.287 0.005 0.000 0.929 416 K CB -0.288 32.224 32.500 0.019 0.000 0.713 416 K HN 0.631 nan 8.250 nan 0.000 0.439 417 E N -0.577 119.630 120.200 0.012 0.000 2.274 417 E HA -0.054 4.296 4.350 0.000 0.000 0.194 417 E C 1.457 178.069 176.600 0.019 0.000 0.996 417 E CA 0.992 57.401 56.400 0.016 0.000 0.840 417 E CB 0.142 29.852 29.700 0.017 0.000 0.772 417 E HN 0.192 nan 8.360 nan 0.000 0.491 418 S N -0.546 115.163 115.700 0.015 0.000 2.562 418 S HA 0.094 4.564 4.470 0.000 0.000 0.221 418 S C 1.364 175.982 174.600 0.030 0.000 0.975 418 S CA 0.534 58.747 58.200 0.022 0.000 0.918 418 S CB 0.606 63.814 63.200 0.014 0.000 0.772 418 S HN 0.505 nan 8.310 nan 0.000 0.531 419 G N 1.207 110.021 108.800 0.023 0.000 2.143 419 G HA2 -0.241 3.719 3.960 0.000 0.000 0.249 419 G HA3 -0.241 3.719 3.960 0.000 0.000 0.249 419 G C 0.562 175.478 174.900 0.025 0.000 0.981 419 G CA 0.313 45.432 45.100 0.031 0.000 0.665 419 G HN 0.505 nan 8.290 nan 0.000 0.528 420 L N -0.860 120.363 121.223 -0.000 0.000 2.492 420 L HA 0.353 4.693 4.340 0.000 0.000 0.223 420 L C 2.409 179.264 176.870 -0.025 0.000 1.132 420 L CA 0.783 55.607 54.840 -0.027 0.000 0.850 420 L CB -0.012 42.000 42.059 -0.078 0.000 0.966 420 L HN 0.372 nan 8.230 nan 0.000 0.454 421 M N -0.925 118.665 119.600 -0.016 0.000 2.589 421 M HA 0.159 4.639 4.480 0.000 0.000 0.344 421 M C -0.353 175.951 176.300 0.007 0.000 1.168 421 M CA -0.308 54.981 55.300 -0.017 0.000 0.956 421 M CB 0.348 32.925 32.600 -0.038 0.000 1.370 421 M HN 0.032 nan 8.290 nan 0.000 0.518 422 N N 2.248 120.964 118.700 0.027 0.000 2.447 422 N HA 0.176 4.916 4.740 0.000 0.000 0.263 422 N C -0.154 175.364 175.510 0.014 0.000 1.226 422 N CA 0.215 53.279 53.050 0.024 0.000 0.906 422 N CB 0.806 39.315 38.487 0.036 0.000 1.060 422 N HN 0.251 nan 8.380 nan 0.000 0.468 423 A N 2.015 124.827 122.820 -0.013 0.000 2.488 423 A HA 0.404 4.724 4.320 0.000 0.000 0.249 423 A C 0.497 178.034 177.584 -0.078 0.000 1.083 423 A CA -0.385 51.625 52.037 -0.044 0.000 0.768 423 A CB 0.048 19.026 19.000 -0.037 0.000 1.017 423 A HN 0.510 nan 8.150 nan 0.000 0.496 424 V N 0.262 120.084 119.914 -0.154 0.000 3.126 424 V HA 0.875 4.995 4.120 0.000 0.000 0.314 424 V C 0.287 176.250 176.094 -0.219 0.000 1.138 424 V CA -0.249 61.916 62.300 -0.226 0.000 1.034 424 V CB 1.188 32.740 31.823 -0.451 0.000 1.075 424 V HN 1.161 nan 8.190 nan 0.000 0.442 425 T N -1.235 113.200 114.554 -0.199 0.000 2.868 425 T HA 0.397 4.747 4.350 0.000 0.000 0.292 425 T C -1.820 172.777 174.700 -0.172 0.000 1.028 425 T CA -1.073 60.939 62.100 -0.146 0.000 1.059 425 T CB 0.858 69.661 68.868 -0.109 0.000 0.991 425 T HN 0.608 nan 8.240 nan 0.000 0.531 426 P HA -0.111 nan 4.420 nan 0.000 0.219 426 P C 1.703 178.956 177.300 -0.077 0.000 1.146 426 P CA 0.764 63.811 63.100 -0.090 0.000 0.808 426 P CB 0.083 31.791 31.700 0.013 0.000 0.779 427 Q N 0.228 120.003 119.800 -0.041 0.000 2.020 427 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 427 Q C 2.329 178.277 176.000 -0.087 0.000 0.982 427 Q CA 1.781 57.567 55.803 -0.028 0.000 0.838 427 Q CB -0.803 27.906 28.738 -0.049 0.000 0.899 427 Q HN -0.006 nan 8.270 nan 0.000 0.423 428 R N -0.078 120.327 120.500 -0.159 0.000 2.105 428 R HA -0.141 4.199 4.340 0.000 0.000 0.239 428 R C 1.976 178.130 176.300 -0.243 0.000 1.135 428 R CA 1.695 57.683 56.100 -0.187 0.000 0.967 428 R CB -0.089 30.043 30.300 -0.279 0.000 0.861 428 R HN 0.412 nan 8.270 nan 0.000 0.442 429 E N -0.383 119.587 120.200 -0.382 0.000 2.204 429 E HA -0.148 4.202 4.350 0.000 0.000 0.195 429 E C 0.393 176.958 176.600 -0.060 0.000 0.990 429 E CA 1.076 57.293 56.400 -0.305 0.000 0.821 429 E CB 0.038 29.562 29.700 -0.293 0.000 0.750 429 E HN 0.430 nan 8.360 nan 0.000 0.477 430 N N -0.175 118.481 118.700 -0.073 0.000 2.321 430 N HA 0.104 4.844 4.740 0.000 0.000 0.242 430 N C -1.282 174.250 175.510 0.037 0.000 1.141 430 N CA -0.099 52.935 53.050 -0.028 0.000 0.864 430 N CB 1.202 39.640 38.487 -0.083 0.000 1.100 430 N HN -0.157 nan 8.380 nan 0.000 0.510 431 S N 0.549 116.286 115.700 0.062 0.000 2.568 431 S HA 0.630 5.100 4.470 0.000 0.000 0.302 431 S C -0.715 173.947 174.600 0.104 0.000 1.082 431 S CA -0.683 57.564 58.200 0.079 0.000 1.009 431 S CB 2.066 65.311 63.200 0.074 0.000 1.069 431 S HN 0.195 nan 8.310 nan 0.000 0.500 432 M N 2.046 121.699 119.600 0.089 0.000 2.470 432 M HA 0.745 5.225 4.480 0.000 0.000 0.285 432 M C -2.073 174.270 176.300 0.073 0.000 1.213 432 M CA -0.417 54.928 55.300 0.075 0.000 0.901 432 M CB 1.814 34.444 32.600 0.051 0.000 1.718 432 M HN 0.790 nan 8.290 nan 0.000 0.469 433 A N 1.899 124.758 122.820 0.066 0.000 2.556 433 A HA 0.807 5.127 4.320 0.000 0.000 0.294 433 A C -0.717 176.892 177.584 0.042 0.000 1.091 433 A CA -0.683 51.394 52.037 0.066 0.000 0.704 433 A CB 0.720 19.781 19.000 0.103 0.000 1.300 433 A HN 1.253 nan 8.150 nan 0.000 0.406 434 C N 0.014 119.331 119.300 0.029 0.000 2.396 434 C HA 0.642 5.102 4.460 0.000 0.000 0.359 434 C C 1.729 176.722 174.990 0.005 0.000 1.307 434 C CA -0.019 59.004 59.018 0.008 0.000 2.392 434 C CB -0.144 27.589 27.740 -0.012 0.000 2.245 434 C HN 0.761 nan 8.230 nan 0.000 0.615 435 V N 1.422 121.331 119.914 -0.008 0.000 2.233 435 V HA -0.087 4.033 4.120 0.000 0.000 0.247 435 V C 1.959 178.014 176.094 -0.065 0.000 1.050 435 V CA 2.671 64.951 62.300 -0.033 0.000 1.010 435 V CB -1.368 30.440 31.823 -0.025 0.000 0.637 435 V HN 1.399 nan 8.190 nan 0.000 0.444 436 S N -1.694 113.941 115.700 -0.108 0.000 3.330 436 S HA -0.251 4.219 4.470 0.000 0.000 0.630 436 S C -0.214 174.258 174.600 -0.213 0.000 2.776 436 S CA 0.764 58.832 58.200 -0.221 0.000 3.494 436 S CB -1.389 61.712 63.200 -0.164 0.000 0.291 436 S HN 0.303 nan 8.310 nan 0.000 1.451 437 F N 3.495 123.434 119.950 -0.019 0.000 2.545 437 F HA 0.300 4.827 4.527 0.000 0.000 0.348 437 F C -0.332 175.435 175.800 -0.055 0.000 1.163 437 F CA -0.636 57.351 58.000 -0.023 0.000 1.331 437 F CB -0.028 38.973 39.000 0.002 0.000 1.138 437 F HN 0.376 nan 8.300 nan 0.000 0.602 438 P HA -0.009 nan 4.420 nan 0.000 0.251 438 P C 0.917 178.297 177.300 0.135 0.000 1.223 438 P CA 0.948 64.174 63.100 0.210 0.000 0.796 438 P CB -0.021 31.785 31.700 0.178 0.000 1.068 439 T N -3.519 111.015 114.554 -0.034 0.000 3.035 439 T HA 0.024 4.374 4.350 0.000 0.000 0.259 439 T C 1.088 175.793 174.700 0.008 0.000 1.078 439 T CA -0.037 62.047 62.100 -0.027 0.000 1.132 439 T CB -1.263 67.502 68.868 -0.172 0.000 0.900 439 T HN 0.044 nan 8.240 nan 0.000 0.480 440 C N 5.434 124.703 119.300 -0.052 0.000 2.624 440 C HA 0.373 4.833 4.460 0.000 0.000 0.397 440 C C -0.496 174.453 174.990 -0.067 0.000 1.331 440 C CA -1.868 57.107 59.018 -0.071 0.000 1.716 440 C CB 0.530 28.184 27.740 -0.142 0.000 2.452 440 C HN 0.408 nan 8.230 nan 0.000 0.586 441 P HA -0.037 nan 4.420 nan 0.000 0.233 441 P C 0.761 178.048 177.300 -0.021 0.000 1.167 441 P CA 1.224 64.330 63.100 0.009 0.000 0.770 441 P CB 0.096 31.813 31.700 0.028 0.000 0.837 442 L N -1.351 119.831 121.223 -0.069 0.000 2.640 442 L HA 0.319 4.659 4.340 0.000 0.000 0.230 442 L C 1.171 177.955 176.870 -0.143 0.000 1.123 442 L CA -0.489 54.307 54.840 -0.074 0.000 0.900 442 L CB -0.342 41.681 42.059 -0.059 0.000 1.146 442 L HN -0.176 nan 8.230 nan 0.000 0.484 443 A N 0.300 122.945 122.820 -0.291 0.000 2.540 443 A HA 0.214 4.534 4.320 0.000 0.000 0.239 443 A C 0.982 178.333 177.584 -0.389 0.000 1.061 443 A CA 0.384 52.082 52.037 -0.565 0.000 0.758 443 A CB 0.430 18.636 19.000 -1.323 0.000 0.991 443 A HN 0.346 nan 8.150 nan 0.000 0.502 444 M N 1.282 120.740 119.600 -0.236 0.000 2.740 444 M HA 0.284 4.764 4.480 0.000 0.000 0.253 444 M C 0.742 177.080 176.300 0.063 0.000 1.341 444 M CA 1.147 56.436 55.300 -0.018 0.000 1.176 444 M CB 0.411 33.008 32.600 -0.005 0.000 1.310 444 M HN 0.799 nan 8.290 nan 0.000 0.531 445 A N 0.014 122.809 122.820 -0.041 0.000 2.556 445 A HA 0.585 4.905 4.320 0.000 0.000 0.294 445 A C -0.878 176.778 177.584 0.121 0.000 1.091 445 A CA -0.826 51.209 52.037 -0.003 0.000 0.704 445 A CB 1.209 19.877 19.000 -0.553 0.000 1.300 445 A HN 0.103 nan 8.150 nan 0.000 0.406 446 E N -0.212 120.143 120.200 0.258 0.000 2.404 446 E HA 0.407 4.757 4.350 0.000 0.000 0.261 446 E C 0.698 177.419 176.600 0.202 0.000 1.074 446 E CA 0.756 57.340 56.400 0.307 0.000 0.917 446 E CB 1.535 31.418 29.700 0.303 0.000 0.965 446 E HN 0.765 nan 8.360 nan 0.000 0.433 447 A N 2.362 125.299 122.820 0.195 0.000 1.791 447 A HA -0.012 4.308 4.320 0.000 0.000 0.177 447 A C 1.776 179.486 177.584 0.209 0.000 1.851 447 A CA 0.541 52.691 52.037 0.188 0.000 1.130 447 A CB -0.366 18.690 19.000 0.094 0.000 0.958 447 A HN 0.620 nan 8.150 nan 0.000 0.637 448 E N 0.536 120.814 120.200 0.130 0.000 2.058 448 E HA -0.217 4.133 4.350 0.000 0.000 0.194 448 E C 1.836 178.517 176.600 0.135 0.000 0.997 448 E CA 1.569 58.034 56.400 0.108 0.000 0.801 448 E CB -0.151 29.582 29.700 0.055 0.000 0.746 448 E HN 0.502 nan 8.360 nan 0.000 0.450 449 R N -0.877 119.722 120.500 0.165 0.000 2.276 449 R HA -0.033 4.307 4.340 0.000 0.000 0.203 449 R C 1.900 178.337 176.300 0.228 0.000 1.017 449 R CA 0.782 56.983 56.100 0.168 0.000 1.010 449 R CB -0.108 30.288 30.300 0.161 0.000 0.900 449 R HN 0.306 nan 8.270 nan 0.000 0.469 450 F N 0.311 120.314 119.950 0.089 0.000 2.505 450 F HA 0.065 4.592 4.527 0.000 0.000 0.289 450 F C 1.759 177.616 175.800 0.096 0.000 1.101 450 F CA 0.100 58.151 58.000 0.085 0.000 1.446 450 F CB -0.000 39.046 39.000 0.077 0.000 1.123 450 F HN -0.160 nan 8.300 nan 0.000 0.564 451 L N 1.848 123.137 121.223 0.111 0.000 2.013 451 L HA -0.083 4.257 4.340 0.000 0.000 0.212 451 L C -0.878 175.980 176.870 -0.020 0.000 1.073 451 L CA 2.308 57.165 54.840 0.029 0.000 0.753 451 L CB -1.688 40.444 42.059 0.122 0.000 0.890 451 L HN 0.008 nan 8.230 nan 0.000 0.432 452 P HA -0.172 nan 4.420 nan 0.000 0.214 452 P C 1.863 179.127 177.300 -0.061 0.000 1.163 452 P CA 2.310 65.401 63.100 -0.016 0.000 0.889 452 P CB -0.227 31.467 31.700 -0.011 0.000 0.790 453 S N -1.843 113.809 115.700 -0.080 0.000 2.428 453 S HA -0.135 4.335 4.470 0.000 0.000 0.230 453 S C 1.870 176.387 174.600 -0.139 0.000 1.014 453 S CA 0.553 58.699 58.200 -0.090 0.000 0.957 453 S CB -1.628 61.542 63.200 -0.050 0.000 0.784 453 S HN 0.018 nan 8.310 nan 0.000 0.499 454 F N 2.837 122.508 119.950 -0.464 0.000 2.146 454 F HA 0.098 4.625 4.527 0.000 0.000 0.298 454 F C 1.864 177.494 175.800 -0.285 0.000 1.096 454 F CA 0.732 58.404 58.000 -0.547 0.000 1.275 454 F CB -0.313 38.048 39.000 -1.065 0.000 1.008 454 F HN 0.084 nan 8.300 nan 0.000 0.480 455 I N 0.417 120.827 120.570 -0.267 0.000 2.493 455 I HA -0.216 3.954 4.170 0.000 0.000 0.254 455 I C 1.901 177.874 176.117 -0.241 0.000 1.160 455 I CA 1.076 62.204 61.300 -0.286 0.000 1.445 455 I CB -1.457 36.468 38.000 -0.126 0.000 1.086 455 I HN 0.124 nan 8.210 nan 0.000 0.433 456 D N 1.143 121.437 120.400 -0.177 0.000 2.123 456 D HA -0.178 4.462 4.640 0.000 0.000 0.196 456 D C 1.891 178.095 176.300 -0.160 0.000 0.992 456 D CA 1.075 54.994 54.000 -0.135 0.000 0.833 456 D CB -0.230 40.514 40.800 -0.094 0.000 0.954 456 D HN 0.343 nan 8.370 nan 0.000 0.455 457 N N 0.425 118.998 118.700 -0.211 0.000 2.188 457 N HA -0.085 4.655 4.740 0.000 0.000 0.184 457 N C 1.877 177.234 175.510 -0.254 0.000 1.018 457 N CA 0.426 53.352 53.050 -0.206 0.000 0.858 457 N CB 0.050 38.422 38.487 -0.191 0.000 0.989 457 N HN 0.196 nan 8.380 nan 0.000 0.426 458 I N 1.795 122.127 120.570 -0.396 0.000 2.315 458 I HA -0.178 3.992 4.170 0.000 0.000 0.248 458 I C 1.603 177.601 176.117 -0.199 0.000 1.117 458 I CA 1.154 62.244 61.300 -0.350 0.000 1.404 458 I CB -1.070 36.647 38.000 -0.472 0.000 1.071 458 I HN 0.001 nan 8.210 nan 0.000 0.419 459 D N 1.151 121.444 120.400 -0.179 0.000 2.123 459 D HA -0.176 4.464 4.640 0.000 0.000 0.196 459 D C 1.902 178.146 176.300 -0.093 0.000 0.992 459 D CA 1.068 54.997 54.000 -0.118 0.000 0.833 459 D CB -0.247 40.486 40.800 -0.112 0.000 0.954 459 D HN 0.272 nan 8.370 nan 0.000 0.455 460 N N 0.254 118.894 118.700 -0.101 0.000 2.120 460 N HA -0.074 4.666 4.740 0.000 0.000 0.188 460 N C 2.079 177.542 175.510 -0.078 0.000 1.024 460 N CA 0.413 53.413 53.050 -0.083 0.000 0.852 460 N CB -0.401 38.038 38.487 -0.080 0.000 1.003 460 N HN 0.262 nan 8.380 nan 0.000 0.424 461 L N 0.238 121.419 121.223 -0.070 0.000 2.083 461 L HA -0.087 4.253 4.340 0.000 0.000 0.209 461 L C 2.216 179.112 176.870 0.043 0.000 1.083 461 L CA 0.826 55.657 54.840 -0.014 0.000 0.752 461 L CB -0.351 41.716 42.059 0.013 0.000 0.899 461 L HN 0.155 nan 8.230 nan 0.000 0.433 462 M N -0.465 119.143 119.600 0.012 0.000 2.175 462 M HA -0.133 4.347 4.480 0.000 0.000 0.264 462 M C 2.547 178.858 176.300 0.018 0.000 1.063 462 M CA 1.818 57.146 55.300 0.047 0.000 1.119 462 M CB -1.195 31.414 32.600 0.015 0.000 1.377 462 M HN 0.287 nan 8.290 nan 0.000 0.415 463 A N 0.403 123.205 122.820 -0.030 0.000 1.897 463 A HA -0.175 4.145 4.320 0.000 0.000 0.215 463 A C 2.292 179.829 177.584 -0.078 0.000 1.181 463 A CA 1.827 53.835 52.037 -0.048 0.000 0.620 463 A CB -0.653 18.313 19.000 -0.057 0.000 0.821 463 A HN 0.510 nan 8.150 nan 0.000 0.443 464 K N -1.138 119.181 120.400 -0.135 0.000 2.152 464 K HA -0.213 4.107 4.320 0.000 0.000 0.206 464 K C 1.098 177.490 176.600 -0.346 0.000 1.048 464 K CA 1.631 57.764 56.287 -0.258 0.000 0.933 464 K CB -0.236 32.050 32.500 -0.356 0.000 0.721 464 K HN 0.624 nan 8.250 nan 0.000 0.447 465 H N -1.111 117.946 119.070 -0.022 0.000 2.549 465 H HA 0.155 4.711 4.556 -0.000 0.000 0.279 465 H C 0.720 176.014 175.328 -0.057 0.000 1.018 465 H CA 0.671 56.703 56.048 -0.028 0.000 1.175 465 H CB 0.900 30.660 29.762 -0.003 0.000 1.485 465 H HN 0.507 nan 8.280 nan 0.000 0.543 466 G N 1.526 110.333 108.800 0.013 0.000 2.198 466 G HA2 -0.279 3.681 3.960 0.000 0.000 0.257 466 G HA3 -0.279 3.681 3.960 0.000 0.000 0.257 466 G C 0.702 175.574 174.900 -0.046 0.000 1.042 466 G CA 0.650 45.736 45.100 -0.025 0.000 0.791 466 G HN 0.442 nan 8.290 nan 0.000 0.502 467 V N -3.652 116.249 119.914 -0.021 0.000 2.909 467 V HA 0.524 4.644 4.120 0.000 0.000 0.362 467 V C 1.623 177.721 176.094 0.006 0.000 1.356 467 V CA 0.953 63.227 62.300 -0.043 0.000 1.195 467 V CB 0.266 32.039 31.823 -0.084 0.000 1.256 467 V HN 0.169 nan 8.190 nan 0.000 0.567 468 S N 1.442 117.138 115.700 -0.006 0.000 2.440 468 S HA -0.152 4.318 4.470 0.000 0.000 0.238 468 S C 1.370 175.971 174.600 0.003 0.000 1.010 468 S CA 2.015 60.211 58.200 -0.007 0.000 0.972 468 S CB -0.200 62.986 63.200 -0.023 0.000 0.774 468 S HN 0.759 nan 8.310 nan 0.000 0.501 469 D N 0.535 120.938 120.400 0.004 0.000 2.339 469 D HA 0.127 4.767 4.640 0.000 0.000 0.217 469 D C 0.817 177.156 176.300 0.065 0.000 1.050 469 D CA 0.347 54.359 54.000 0.020 0.000 0.856 469 D CB 0.182 40.985 40.800 0.005 0.000 0.922 469 D HN 0.330 nan 8.370 nan 0.000 0.518 470 E N 0.804 121.051 120.200 0.078 0.000 2.330 470 E HA 0.229 4.579 4.350 0.000 0.000 0.256 470 E C 0.443 177.170 176.600 0.212 0.000 1.146 470 E CA -0.301 56.187 56.400 0.145 0.000 0.945 470 E CB 1.222 31.019 29.700 0.162 0.000 1.182 470 E HN 0.324 nan 8.360 nan 0.000 0.480 471 H N -1.742 117.427 119.070 0.165 0.000 3.046 471 H HA 0.531 5.087 4.556 -0.000 0.000 0.361 471 H C -1.117 174.233 175.328 0.037 0.000 1.235 471 H CA -0.751 55.336 56.048 0.066 0.000 1.146 471 H CB 0.602 30.380 29.762 0.027 0.000 1.859 471 H HN 0.280 nan 8.280 nan 0.000 0.548 472 I N 2.270 122.827 120.570 -0.021 0.000 2.466 472 I HA 0.150 4.320 4.170 0.000 0.000 0.289 472 I C -0.020 176.104 176.117 0.011 0.000 1.026 472 I CA -1.274 59.930 61.300 -0.161 0.000 1.078 472 I CB 2.470 40.215 38.000 -0.424 0.000 1.249 472 I HN 0.301 nan 8.210 nan 0.000 0.429 473 V N 7.026 126.980 119.914 0.068 0.000 2.403 473 V HA 0.098 4.218 4.120 0.000 0.000 0.265 473 V C 0.211 176.327 176.094 0.037 0.000 1.034 473 V CA 0.453 62.806 62.300 0.088 0.000 1.036 473 V CB 0.254 32.132 31.823 0.092 0.000 1.032 473 V HN 0.651 nan 8.190 nan 0.000 0.478 474 M N 6.811 126.433 119.600 0.037 0.000 2.243 474 M HA 0.598 5.078 4.480 0.000 0.000 0.324 474 M C -0.557 175.788 176.300 0.076 0.000 1.031 474 M CA -0.374 54.955 55.300 0.048 0.000 0.949 474 M CB 1.379 34.002 32.600 0.038 0.000 1.615 474 M HN 0.559 nan 8.290 nan 0.000 0.430 475 R N 2.789 123.332 120.500 0.073 0.000 2.725 475 R HA 0.794 5.134 4.340 0.000 0.000 0.277 475 R C -1.670 174.659 176.300 0.050 0.000 0.987 475 R CA -1.002 55.135 56.100 0.062 0.000 0.901 475 R CB 2.633 32.953 30.300 0.034 0.000 1.207 475 R HN 0.464 nan 8.270 nan 0.000 0.463 476 V N 1.030 120.973 119.914 0.049 0.000 2.487 476 V HA 0.434 4.554 4.120 0.000 0.000 0.298 476 V C -0.378 175.739 176.094 0.037 0.000 1.028 476 V CA -0.627 61.684 62.300 0.019 0.000 0.860 476 V CB 1.934 33.774 31.823 0.029 0.000 0.991 476 V HN 0.757 nan 8.190 nan 0.000 0.427 477 T N 2.955 117.533 114.554 0.040 0.000 2.824 477 T HA 0.513 4.863 4.350 0.000 0.000 0.282 477 T C 1.158 175.890 174.700 0.054 0.000 0.993 477 T CA 0.378 62.494 62.100 0.026 0.000 0.967 477 T CB 1.586 70.449 68.868 -0.009 0.000 0.960 477 T HN 0.881 nan 8.240 nan 0.000 0.441 478 G N 2.184 110.988 108.800 0.007 0.000 2.509 478 G HA2 0.111 4.071 3.960 0.000 0.000 0.218 478 G HA3 0.111 4.071 3.960 0.000 0.000 0.218 478 G C 0.761 175.626 174.900 -0.058 0.000 1.124 478 G CA 0.875 45.953 45.100 -0.037 0.000 0.776 478 G HN 1.092 nan 8.290 nan 0.000 0.547 479 C N -3.999 115.277 119.300 -0.040 0.000 3.321 479 C HA 0.635 5.095 4.460 0.000 0.000 0.329 479 C C -1.893 173.052 174.990 -0.075 0.000 1.394 479 C CA -1.117 57.880 59.018 -0.035 0.000 1.291 479 C CB 1.661 29.360 27.740 -0.069 0.000 1.606 479 C HN 0.014 nan 8.230 nan 0.000 0.463 480 P HA -0.090 nan 4.420 nan 0.000 0.226 480 P C 0.916 178.134 177.300 -0.137 0.000 1.146 480 P CA 1.350 64.299 63.100 -0.252 0.000 0.773 480 P CB -0.082 31.280 31.700 -0.563 0.000 0.772 481 N N 0.581 119.221 118.700 -0.101 0.000 2.272 481 N HA -0.108 4.632 4.740 0.000 0.000 0.185 481 N C 1.644 177.116 175.510 -0.065 0.000 1.014 481 N CA 1.752 54.761 53.050 -0.068 0.000 0.870 481 N CB -0.932 37.521 38.487 -0.057 0.000 0.975 481 N HN 0.272 nan 8.380 nan 0.000 0.433 482 G N -0.334 108.424 108.800 -0.070 0.000 2.160 482 G HA2 -0.327 3.633 3.960 0.000 0.000 0.251 482 G HA3 -0.327 3.633 3.960 0.000 0.000 0.251 482 G C 1.163 176.031 174.900 -0.053 0.000 1.008 482 G CA 0.446 45.506 45.100 -0.066 0.000 0.724 482 G HN 0.422 nan 8.290 nan 0.000 0.514 483 C N -0.266 119.007 119.300 -0.046 0.000 2.411 483 C HA 0.145 4.605 4.460 0.000 0.000 0.279 483 C C 2.975 177.948 174.990 -0.028 0.000 1.288 483 C CA 1.457 60.453 59.018 -0.037 0.000 1.764 483 C CB -1.069 26.651 27.740 -0.034 0.000 1.974 483 C HN 0.927 nan 8.230 nan 0.000 0.498 484 G N -0.567 108.219 108.800 -0.022 0.000 2.848 484 G HA2 0.028 3.988 3.960 0.000 0.000 0.208 484 G HA3 0.028 3.988 3.960 0.000 0.000 0.208 484 G C 0.811 175.703 174.900 -0.013 0.000 1.152 484 G CA -0.177 44.919 45.100 -0.008 0.000 0.789 484 G HN 0.693 nan 8.290 nan 0.000 0.531 485 R N -1.387 119.095 120.500 -0.030 0.000 3.525 485 R HA -0.241 4.099 4.340 0.000 0.000 0.276 485 R C 1.655 177.933 176.300 -0.037 0.000 1.116 485 R CA 0.312 56.390 56.100 -0.037 0.000 0.745 485 R CB -2.037 28.246 30.300 -0.029 0.000 1.185 485 R HN 0.428 nan 8.270 nan 0.000 0.454 486 A N 0.344 123.134 122.820 -0.049 0.000 2.015 486 A HA -0.055 4.266 4.320 0.000 0.000 0.219 486 A C 1.839 179.360 177.584 -0.104 0.000 1.163 486 A CA 0.887 52.889 52.037 -0.057 0.000 0.646 486 A CB -0.048 18.916 19.000 -0.062 0.000 0.806 486 A HN 0.237 nan 8.150 nan 0.000 0.448 487 M N -0.609 118.912 119.600 -0.131 0.000 2.691 487 M HA 0.229 4.709 4.480 0.000 0.000 0.227 487 M C 0.608 176.856 176.300 -0.087 0.000 1.120 487 M CA 0.820 56.027 55.300 -0.154 0.000 1.034 487 M CB -0.769 31.731 32.600 -0.167 0.000 1.675 487 M HN 0.363 nan 8.290 nan 0.000 0.514 488 L N -1.224 119.966 121.223 -0.054 0.000 3.259 488 L HA 0.376 4.716 4.340 0.000 0.000 0.292 488 L C 0.720 177.584 176.870 -0.010 0.000 1.219 488 L CA -0.360 54.463 54.840 -0.028 0.000 1.035 488 L CB 0.384 42.435 42.059 -0.013 0.000 1.424 488 L HN 0.067 nan 8.230 nan 0.000 0.603 489 A N -0.053 122.762 122.820 -0.008 0.000 2.271 489 A HA 0.315 4.635 4.320 0.000 0.000 0.288 489 A C 0.975 178.576 177.584 0.027 0.000 1.094 489 A CA -0.209 51.837 52.037 0.016 0.000 0.828 489 A CB 0.670 19.683 19.000 0.022 0.000 1.091 489 A HN 0.295 nan 8.150 nan 0.000 0.493 490 E N -0.742 119.484 120.200 0.043 0.000 2.112 490 E HA 0.039 4.389 4.350 0.000 0.000 0.190 490 E C -0.547 176.119 176.600 0.109 0.000 0.979 490 E CA 0.904 57.345 56.400 0.068 0.000 0.814 490 E CB 0.166 29.917 29.700 0.085 0.000 0.762 490 E HN 0.319 nan 8.360 nan 0.000 0.460 491 V N 0.864 120.826 119.914 0.080 0.000 2.447 491 V HA 0.459 4.579 4.120 0.000 0.000 0.292 491 V C -0.108 176.037 176.094 0.086 0.000 1.021 491 V CA -0.772 61.584 62.300 0.094 0.000 0.850 491 V CB 1.554 33.393 31.823 0.026 0.000 1.005 491 V HN 0.137 nan 8.190 nan 0.000 0.426 492 G N 4.316 113.182 108.800 0.109 0.000 2.461 492 G HA2 0.707 4.667 3.960 0.000 0.000 0.323 492 G HA3 0.707 4.667 3.960 0.000 0.000 0.323 492 G C -1.544 173.427 174.900 0.119 0.000 1.229 492 G CA -0.566 44.578 45.100 0.074 0.000 0.941 492 G HN 0.448 nan 8.290 nan 0.000 0.477 493 L N 2.000 123.259 121.223 0.060 0.000 2.305 493 L HA 0.478 4.818 4.340 0.000 0.000 0.284 493 L C -0.200 176.743 176.870 0.121 0.000 1.013 493 L CA -0.631 54.241 54.840 0.053 0.000 0.819 493 L CB 2.115 44.043 42.059 -0.219 0.000 1.227 493 L HN 0.270 nan 8.230 nan 0.000 0.417 494 V N 2.970 123.030 119.914 0.242 0.000 2.334 494 V HA 0.546 4.666 4.120 0.000 0.000 0.281 494 V C 0.825 177.100 176.094 0.302 0.000 1.016 494 V CA -0.952 61.488 62.300 0.233 0.000 0.832 494 V CB 1.239 33.189 31.823 0.212 0.000 0.999 494 V HN 0.839 nan 8.190 nan 0.000 0.439 495 G N 3.035 111.975 108.800 0.234 0.000 2.321 495 G HA2 0.194 4.154 3.960 0.000 0.000 0.237 495 G HA3 0.194 4.154 3.960 0.000 0.000 0.237 495 G C 0.456 175.395 174.900 0.066 0.000 1.282 495 G CA 0.044 45.133 45.100 -0.019 0.000 0.886 495 G HN 0.762 nan 8.290 nan 0.000 0.528 496 K N 0.608 120.924 120.400 -0.140 0.000 2.474 496 K HA 0.504 4.824 4.320 0.000 0.000 0.202 496 K C 0.602 177.125 176.600 -0.129 0.000 1.248 496 K CA 0.658 56.855 56.287 -0.152 0.000 0.946 496 K CB 0.660 32.977 32.500 -0.305 0.000 1.102 496 K HN 0.725 nan 8.250 nan 0.000 0.541 497 A N 0.941 123.653 122.820 -0.180 0.000 2.515 497 A HA 0.443 4.763 4.320 0.000 0.000 0.292 497 A C -2.952 174.533 177.584 -0.165 0.000 1.065 497 A CA -0.978 50.988 52.037 -0.118 0.000 0.641 497 A CB 0.683 19.624 19.000 -0.100 0.000 1.306 497 A HN -0.156 nan 8.150 nan 0.000 0.441 498 P HA 0.290 nan 4.420 nan 0.000 0.260 498 P C 1.008 178.217 177.300 -0.151 0.000 1.185 498 P CA 2.492 65.536 63.100 -0.093 0.000 0.763 498 P CB 0.334 31.991 31.700 -0.073 0.000 0.776 499 G N 2.837 111.510 108.800 -0.212 0.000 2.168 499 G HA2 -0.286 3.674 3.960 0.000 0.000 0.263 499 G HA3 -0.286 3.674 3.960 0.000 0.000 0.263 499 G C 0.073 174.820 174.900 -0.255 0.000 0.977 499 G CA -0.220 44.776 45.100 -0.172 0.000 0.659 499 G HN 0.573 nan 8.290 nan 0.000 0.533 500 R N -0.956 119.252 120.500 -0.486 0.000 2.599 500 R HA 0.701 5.041 4.340 0.000 0.000 0.295 500 R C -1.158 174.760 176.300 -0.636 0.000 0.963 500 R CA -0.719 55.161 56.100 -0.365 0.000 0.883 500 R CB 1.503 31.688 30.300 -0.193 0.000 1.171 500 R HN 0.217 nan 8.270 nan 0.000 0.450 501 Y N -0.060 120.187 120.300 -0.088 0.000 2.581 501 Y HA 0.335 4.886 4.550 0.001 0.000 0.345 501 Y C -0.117 175.778 175.900 -0.009 0.000 1.036 501 Y CA -1.286 56.779 58.100 -0.059 0.000 1.042 501 Y CB 1.725 40.122 38.460 -0.105 0.000 1.289 501 Y HN 0.402 nan 8.280 nan 0.000 0.471 502 N N 1.497 120.325 118.700 0.214 0.000 2.456 502 N HA 0.379 5.119 4.740 0.000 0.000 0.288 502 N C -1.556 174.099 175.510 0.242 0.000 1.059 502 N CA -0.527 52.623 53.050 0.167 0.000 0.946 502 N CB 1.621 40.242 38.487 0.223 0.000 1.150 502 N HN 0.529 nan 8.380 nan 0.000 0.479 503 L N 3.549 124.861 121.223 0.148 0.000 2.287 503 L HA 0.353 4.693 4.340 0.000 0.000 0.287 503 L C -0.629 176.321 176.870 0.134 0.000 1.022 503 L CA -0.335 54.625 54.840 0.200 0.000 0.814 503 L CB 0.315 42.508 42.059 0.222 0.000 1.217 503 L HN 0.510 nan 8.230 nan 0.000 0.420 504 H N 6.215 125.353 119.070 0.115 0.000 2.469 504 H HA 0.597 5.153 4.556 -0.000 0.000 0.342 504 H C -0.980 174.383 175.328 0.059 0.000 1.115 504 H CA -0.720 55.375 56.048 0.077 0.000 1.204 504 H CB 1.963 31.739 29.762 0.023 0.000 1.492 504 H HN 0.526 nan 8.280 nan 0.000 0.499 505 L N -0.002 121.286 121.223 0.107 0.000 2.350 505 L HA 0.464 4.804 4.340 0.000 0.000 0.260 505 L C 0.824 177.675 176.870 -0.032 0.000 1.015 505 L CA -0.633 54.217 54.840 0.016 0.000 0.821 505 L CB 2.314 44.276 42.059 -0.162 0.000 1.370 505 L HN 0.969 nan 8.230 nan 0.000 0.416 506 G N 0.513 109.275 108.800 -0.064 0.000 2.168 506 G HA2 -0.144 3.816 3.960 0.000 0.000 0.197 506 G HA3 -0.144 3.816 3.960 0.000 0.000 0.197 506 G C 0.333 175.198 174.900 -0.059 0.000 0.997 506 G CA -0.260 44.783 45.100 -0.096 0.000 0.658 506 G HN 1.030 nan 8.290 nan 0.000 0.513 507 G N 0.149 108.935 108.800 -0.023 0.000 2.553 507 G HA2 0.580 4.540 3.960 0.000 0.000 0.278 507 G HA3 0.580 4.540 3.960 0.000 0.000 0.278 507 G C 0.140 175.029 174.900 -0.017 0.000 1.349 507 G CA 0.397 45.486 45.100 -0.019 0.000 1.037 507 G HN 1.160 nan 8.290 nan 0.000 0.508 508 N N -2.714 115.984 118.700 -0.003 0.000 2.577 508 N HA 0.291 5.031 4.740 0.000 0.000 0.285 508 N C 0.736 176.269 175.510 0.039 0.000 1.309 508 N CA -1.060 51.997 53.050 0.011 0.000 0.798 508 N CB 1.341 39.835 38.487 0.011 0.000 1.463 508 N HN 0.368 nan 8.380 nan 0.000 0.518 509 R N -0.519 120.017 120.500 0.059 0.000 2.120 509 R HA 0.064 4.404 4.340 0.000 0.000 0.234 509 R C 1.398 177.758 176.300 0.101 0.000 1.123 509 R CA 1.721 57.878 56.100 0.095 0.000 0.975 509 R CB -0.695 29.678 30.300 0.122 0.000 0.866 509 R HN 0.763 nan 8.270 nan 0.000 0.446 510 I N -3.297 117.331 120.570 0.096 0.000 3.578 510 I HA 0.313 4.483 4.170 0.000 0.000 0.295 510 I C 0.724 176.877 176.117 0.060 0.000 1.280 510 I CA 0.483 61.843 61.300 0.100 0.000 1.347 510 I CB 0.242 38.347 38.000 0.175 0.000 1.051 510 I HN 0.131 nan 8.210 nan 0.000 0.460 511 G N 2.660 111.492 108.800 0.052 0.000 2.256 511 G HA2 -0.257 3.703 3.960 0.000 0.000 0.272 511 G HA3 -0.257 3.703 3.960 0.000 0.000 0.272 511 G C 0.463 175.399 174.900 0.061 0.000 1.076 511 G CA 0.498 45.623 45.100 0.042 0.000 0.882 511 G HN 0.663 nan 8.290 nan 0.000 0.497 512 T N -3.428 111.124 114.554 -0.003 0.000 3.129 512 T HA 0.542 4.892 4.350 0.000 0.000 0.267 512 T C 0.546 175.120 174.700 -0.210 0.000 1.018 512 T CA 0.276 62.272 62.100 -0.174 0.000 0.903 512 T CB 0.712 69.553 68.868 -0.046 0.000 1.067 512 T HN 0.647 nan 8.240 nan 0.000 0.549 513 R N 0.825 121.253 120.500 -0.119 0.000 2.604 513 R HA 0.559 4.899 4.340 0.000 0.000 0.281 513 R C -1.336 174.918 176.300 -0.078 0.000 1.020 513 R CA -0.931 55.108 56.100 -0.102 0.000 0.899 513 R CB 1.152 31.410 30.300 -0.071 0.000 1.205 513 R HN 0.117 nan 8.270 nan 0.000 0.450 514 I N 5.406 125.930 120.570 -0.078 0.000 2.371 514 I HA 0.271 4.441 4.170 0.000 0.000 0.290 514 I C -1.959 174.133 176.117 -0.041 0.000 1.028 514 I CA -2.769 58.493 61.300 -0.063 0.000 1.345 514 I CB 0.828 38.787 38.000 -0.068 0.000 1.407 514 I HN 0.471 nan 8.210 nan 0.000 0.501 515 P HA 0.245 nan 4.420 nan 0.000 0.281 515 P C -0.328 177.034 177.300 0.104 0.000 1.252 515 P CA -0.585 62.534 63.100 0.032 0.000 0.778 515 P CB 1.217 32.954 31.700 0.062 0.000 0.895 516 R N 3.405 123.936 120.500 0.052 0.000 2.582 516 R HA 0.331 4.671 4.340 0.000 0.000 0.271 516 R C 0.478 176.760 176.300 -0.029 0.000 1.078 516 R CA -0.673 55.440 56.100 0.022 0.000 1.127 516 R CB 0.370 30.658 30.300 -0.019 0.000 1.038 516 R HN 0.491 nan 8.270 nan 0.000 0.500 517 M N 3.989 123.451 119.600 -0.230 0.000 2.246 517 M HA -0.034 4.446 4.480 0.000 0.000 0.350 517 M C -0.415 175.803 176.300 -0.137 0.000 1.406 517 M CA 0.274 55.254 55.300 -0.534 0.000 1.089 517 M CB 0.609 32.895 32.600 -0.524 0.000 1.782 517 M HN 0.788 nan 8.290 nan 0.000 0.457 518 Y N 5.742 125.908 120.300 -0.223 0.000 2.314 518 Y HA 0.362 4.912 4.550 0.000 0.000 0.294 518 Y C -0.204 175.657 175.900 -0.065 0.000 1.139 518 Y CA 1.003 59.046 58.100 -0.095 0.000 1.162 518 Y CB 0.641 39.078 38.460 -0.038 0.000 1.121 518 Y HN 0.519 nan 8.280 nan 0.000 0.529 519 K N 0.737 121.066 120.400 -0.120 0.000 2.435 519 K HA 0.283 4.603 4.320 0.000 0.000 0.251 519 K C -1.413 175.145 176.600 -0.071 0.000 0.954 519 K CA -0.849 55.336 56.287 -0.171 0.000 0.820 519 K CB 2.782 35.180 32.500 -0.169 0.000 1.292 519 K HN 0.026 nan 8.250 nan 0.000 0.436 520 E N 1.457 121.620 120.200 -0.061 0.000 2.212 520 E HA 0.140 4.490 4.350 0.000 0.000 0.268 520 E C -0.769 175.815 176.600 -0.026 0.000 0.902 520 E CA -0.485 55.894 56.400 -0.034 0.000 0.779 520 E CB 0.903 30.584 29.700 -0.030 0.000 1.172 520 E HN 0.571 nan 8.360 nan 0.000 0.409 521 N N 2.480 121.162 118.700 -0.030 0.000 2.714 521 N HA -0.192 4.548 4.740 0.000 0.000 0.252 521 N C -0.935 174.563 175.510 -0.019 0.000 1.014 521 N CA 1.273 54.293 53.050 -0.050 0.000 0.735 521 N CB -1.368 37.077 38.487 -0.070 0.000 0.924 521 N HN 0.539 nan 8.380 nan 0.000 0.540 522 I N -3.415 117.169 120.570 0.024 0.000 2.822 522 I HA 0.664 4.834 4.170 0.000 0.000 0.312 522 I C 0.974 177.145 176.117 0.090 0.000 1.011 522 I CA -0.762 60.567 61.300 0.048 0.000 1.105 522 I CB 1.882 39.918 38.000 0.060 0.000 1.291 522 I HN 0.138 nan 8.210 nan 0.000 0.474 523 T N -1.280 113.329 114.554 0.092 0.000 2.881 523 T HA 0.235 4.585 4.350 0.000 0.000 0.278 523 T C 0.839 175.647 174.700 0.181 0.000 0.982 523 T CA -0.281 61.895 62.100 0.126 0.000 0.989 523 T CB 1.859 70.780 68.868 0.090 0.000 1.058 523 T HN 0.896 nan 8.240 nan 0.000 0.529 524 E N 0.775 121.112 120.200 0.230 0.000 2.049 524 E HA -0.141 4.209 4.350 0.000 0.000 0.198 524 E C -0.804 175.942 176.600 0.244 0.000 1.007 524 E CA 1.495 58.070 56.400 0.291 0.000 0.809 524 E CB -1.212 28.742 29.700 0.422 0.000 0.749 524 E HN 0.529 nan 8.360 nan 0.000 0.450 525 P HA -0.166 nan 4.420 nan 0.000 0.216 525 P C 0.557 177.938 177.300 0.135 0.000 1.150 525 P CA 1.661 64.848 63.100 0.144 0.000 0.843 525 P CB -0.049 31.716 31.700 0.109 0.000 0.787 526 E N -0.907 119.370 120.200 0.129 0.000 2.106 526 E HA -0.104 4.246 4.350 0.000 0.000 0.192 526 E C 2.006 178.693 176.600 0.145 0.000 0.984 526 E CA 0.791 57.259 56.400 0.114 0.000 0.806 526 E CB -0.496 29.258 29.700 0.090 0.000 0.750 526 E HN 0.274 nan 8.360 nan 0.000 0.458 527 I N 1.047 121.726 120.570 0.181 0.000 2.202 527 I HA -0.268 3.902 4.170 0.000 0.000 0.242 527 I C 2.343 178.601 176.117 0.234 0.000 1.091 527 I CA 0.991 62.423 61.300 0.220 0.000 1.368 527 I CB -0.211 37.933 38.000 0.241 0.000 1.058 527 I HN 0.094 nan 8.210 nan 0.000 0.410 528 L N 0.591 121.956 121.223 0.238 0.000 2.079 528 L HA -0.231 4.109 4.340 0.000 0.000 0.210 528 L C 2.831 179.780 176.870 0.132 0.000 1.081 528 L CA 1.401 56.344 54.840 0.172 0.000 0.752 528 L CB -0.728 41.417 42.059 0.144 0.000 0.896 528 L HN 0.266 nan 8.230 nan 0.000 0.433 529 A N -0.772 122.127 122.820 0.132 0.000 1.930 529 A HA -0.169 4.151 4.320 0.000 0.000 0.217 529 A C 2.496 180.163 177.584 0.138 0.000 1.175 529 A CA 1.974 54.083 52.037 0.119 0.000 0.627 529 A CB -0.492 18.569 19.000 0.103 0.000 0.815 529 A HN 0.387 nan 8.150 nan 0.000 0.443 530 S N 0.002 115.801 115.700 0.164 0.000 2.368 530 S HA -0.050 4.420 4.470 0.000 0.000 0.224 530 S C 1.796 176.515 174.600 0.198 0.000 1.029 530 S CA 1.365 59.692 58.200 0.211 0.000 0.988 530 S CB -0.420 62.951 63.200 0.285 0.000 0.838 530 S HN 0.512 nan 8.310 nan 0.000 0.462 531 L N 1.416 122.738 121.223 0.165 0.000 2.141 531 L HA -0.109 4.231 4.340 0.000 0.000 0.209 531 L C 2.459 179.387 176.870 0.098 0.000 1.094 531 L CA 1.085 55.990 54.840 0.107 0.000 0.763 531 L CB -0.590 41.495 42.059 0.043 0.000 0.908 531 L HN 0.256 nan 8.230 nan 0.000 0.437 532 D N 0.493 120.967 120.400 0.123 0.000 2.104 532 D HA -0.267 4.373 4.640 0.000 0.000 0.194 532 D C 2.030 178.425 176.300 0.159 0.000 0.994 532 D CA 1.501 55.610 54.000 0.181 0.000 0.830 532 D CB 0.147 41.050 40.800 0.170 0.000 0.959 532 D HN 0.345 nan 8.370 nan 0.000 0.452 533 E N -0.273 120.008 120.200 0.135 0.000 2.047 533 E HA -0.135 4.215 4.350 0.000 0.000 0.191 533 E C 2.550 179.208 176.600 0.097 0.000 0.987 533 E CA 0.593 57.059 56.400 0.111 0.000 0.799 533 E CB -0.093 29.685 29.700 0.130 0.000 0.752 533 E HN 0.317 nan 8.360 nan 0.000 0.449 534 L N 0.568 121.884 121.223 0.154 0.000 2.056 534 L HA -0.153 4.187 4.340 0.000 0.000 0.207 534 L C 2.633 179.682 176.870 0.298 0.000 1.078 534 L CA 0.854 55.839 54.840 0.242 0.000 0.749 534 L CB -0.366 41.881 42.059 0.314 0.000 0.901 534 L HN 0.214 nan 8.230 nan 0.000 0.433 535 I N 0.054 120.734 120.570 0.184 0.000 2.361 535 I HA -0.192 3.978 4.170 0.000 0.000 0.251 535 I C 2.585 178.596 176.117 -0.177 0.000 1.133 535 I CA 1.262 62.648 61.300 0.142 0.000 1.413 535 I CB -0.706 37.320 38.000 0.044 0.000 1.073 535 I HN 0.269 nan 8.210 nan 0.000 0.424 536 G N 0.719 109.181 108.800 -0.564 0.000 2.418 536 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 536 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 536 G C 1.820 176.582 174.900 -0.230 0.000 1.158 536 G CA 0.345 44.972 45.100 -0.788 0.000 0.771 536 G HN 0.283 nan 8.290 nan 0.000 0.545 537 R N -1.151 119.315 120.500 -0.056 0.000 2.075 537 R HA -0.084 4.256 4.340 0.000 0.000 0.232 537 R C 2.278 178.465 176.300 -0.187 0.000 1.126 537 R CA 1.270 57.381 56.100 0.019 0.000 0.963 537 R CB -0.461 29.969 30.300 0.216 0.000 0.858 537 R HN 0.522 nan 8.270 nan 0.000 0.435 538 W N 1.843 122.833 121.300 -0.516 0.000 2.335 538 W HA -0.174 4.486 4.660 0.000 0.000 0.311 538 W C 2.228 178.411 176.519 -0.561 0.000 1.213 538 W CA 1.621 58.362 57.345 -1.006 0.000 1.274 538 W CB -0.609 28.604 29.460 -0.412 0.000 1.148 538 W HN 0.096 nan 8.180 nan 0.000 0.498 539 A N 0.370 122.972 122.820 -0.364 0.000 1.948 539 A HA -0.259 4.061 4.320 0.000 0.000 0.220 539 A C 1.985 179.353 177.584 -0.360 0.000 1.177 539 A CA 2.388 54.156 52.037 -0.449 0.000 0.636 539 A CB -0.629 18.248 19.000 -0.206 0.000 0.815 539 A HN 0.464 nan 8.150 nan 0.000 0.449 540 K N -1.441 118.803 120.400 -0.260 0.000 2.348 540 K HA 0.086 4.406 4.320 0.000 0.000 0.194 540 K C 1.182 177.685 176.600 -0.162 0.000 1.052 540 K CA 0.808 56.992 56.287 -0.171 0.000 1.004 540 K CB 0.295 32.744 32.500 -0.085 0.000 0.873 540 K HN 0.565 nan 8.250 nan 0.000 0.523 541 E N 1.066 121.134 120.200 -0.219 0.000 2.489 541 E HA 0.014 4.364 4.350 0.000 0.000 0.204 541 E C -0.075 176.463 176.600 -0.104 0.000 1.006 541 E CA -0.242 56.102 56.400 -0.094 0.000 0.936 541 E CB 0.500 30.266 29.700 0.110 0.000 1.002 541 E HN 0.200 nan 8.360 nan 0.000 0.488 542 R N 1.685 121.979 120.500 -0.343 0.000 2.641 542 R HA 0.213 4.553 4.340 0.000 0.000 0.269 542 R C -0.111 176.137 176.300 -0.087 0.000 1.074 542 R CA -0.103 55.876 56.100 -0.201 0.000 1.133 542 R CB 0.847 30.877 30.300 -0.450 0.000 1.029 542 R HN -0.112 nan 8.270 nan 0.000 0.488 543 E N 0.831 121.044 120.200 0.022 0.000 2.351 543 E HA 0.225 4.575 4.350 0.000 0.000 0.255 543 E C -0.256 176.332 176.600 -0.021 0.000 1.188 543 E CA -0.656 55.749 56.400 0.008 0.000 0.940 543 E CB 0.788 30.515 29.700 0.045 0.000 1.094 543 E HN 0.733 nan 8.360 nan 0.000 0.474 544 A N 0.833 123.640 122.820 -0.021 0.000 2.540 544 A HA 0.288 4.608 4.320 0.000 0.000 0.264 544 A C 1.108 178.691 177.584 -0.003 0.000 1.080 544 A CA 0.883 52.904 52.037 -0.027 0.000 0.776 544 A CB -1.288 17.701 19.000 -0.018 0.000 1.011 544 A HN 0.798 nan 8.150 nan 0.000 0.514 545 G N 1.710 110.503 108.800 -0.011 0.000 2.153 545 G HA2 -0.266 3.694 3.960 0.000 0.000 0.252 545 G HA3 -0.266 3.694 3.960 0.000 0.000 0.252 545 G C 0.102 175.054 174.900 0.086 0.000 0.994 545 G CA 0.545 45.663 45.100 0.030 0.000 0.698 545 G HN 1.133 nan 8.290 nan 0.000 0.521 546 E N 0.627 120.895 120.200 0.114 0.000 2.290 546 E HA 0.497 4.847 4.350 0.000 0.000 0.277 546 E C 1.248 178.088 176.600 0.400 0.000 1.035 546 E CA -0.004 56.521 56.400 0.209 0.000 0.873 546 E CB 0.167 29.999 29.700 0.220 0.000 1.029 546 E HN 0.412 nan 8.360 nan 0.000 0.419 547 G N 3.295 112.266 108.800 0.284 0.000 2.569 547 G HA2 -0.058 3.902 3.960 0.000 0.000 0.249 547 G HA3 -0.058 3.902 3.960 0.000 0.000 0.249 547 G C 0.264 175.221 174.900 0.095 0.000 1.216 547 G CA -0.509 44.736 45.100 0.242 0.000 0.845 547 G HN 0.755 nan 8.290 nan 0.000 0.568 548 F N 1.581 121.160 119.950 -0.618 0.000 2.069 548 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 548 F C 2.476 178.034 175.800 -0.405 0.000 1.113 548 F CA 2.600 59.916 58.000 -1.139 0.000 1.214 548 F CB -0.463 37.709 39.000 -1.381 0.000 0.978 548 F HN 0.451 nan 8.300 nan 0.000 0.474 549 G N -0.140 108.532 108.800 -0.212 0.000 2.459 549 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 549 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 549 G C 1.395 176.165 174.900 -0.217 0.000 1.183 549 G CA 1.159 46.140 45.100 -0.199 0.000 0.776 549 G HN 0.358 nan 8.290 nan 0.000 0.552 550 D N -0.185 120.149 120.400 -0.109 0.000 2.144 550 D HA -0.103 4.537 4.640 0.000 0.000 0.199 550 D C 1.967 178.215 176.300 -0.087 0.000 0.984 550 D CA 0.554 54.514 54.000 -0.066 0.000 0.834 550 D CB -0.318 40.489 40.800 0.012 0.000 0.955 550 D HN 0.310 nan 8.370 nan 0.000 0.465 551 F N 1.825 121.655 119.950 -0.199 0.000 2.102 551 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 551 F C 2.476 178.116 175.800 -0.267 0.000 1.105 551 F CA 2.196 60.096 58.000 -0.165 0.000 1.239 551 F CB -0.766 38.205 39.000 -0.049 0.000 0.991 551 F HN -0.020 nan 8.300 nan 0.000 0.474 552 T N -2.044 112.124 114.554 -0.643 0.000 2.833 552 T HA -0.154 4.196 4.350 0.000 0.000 0.269 552 T C 2.005 176.418 174.700 -0.479 0.000 1.054 552 T CA 1.560 63.264 62.100 -0.660 0.000 1.135 552 T CB -1.277 67.223 68.868 -0.613 0.000 0.869 552 T HN 0.168 nan 8.240 nan 0.000 0.466 553 V N 1.378 121.077 119.914 -0.357 0.000 2.407 553 V HA 0.008 4.128 4.120 0.000 0.000 0.245 553 V C 2.963 178.915 176.094 -0.238 0.000 1.041 553 V CA 1.740 63.895 62.300 -0.242 0.000 1.040 553 V CB -0.667 31.056 31.823 -0.166 0.000 0.671 553 V HN 0.460 nan 8.190 nan 0.000 0.455 554 R N 0.582 120.922 120.500 -0.267 0.000 2.075 554 R HA -0.071 4.269 4.340 0.000 0.000 0.232 554 R C 2.009 178.142 176.300 -0.278 0.000 1.126 554 R CA 1.522 57.493 56.100 -0.216 0.000 0.963 554 R CB -0.358 29.856 30.300 -0.143 0.000 0.858 554 R HN 0.459 nan 8.270 nan 0.000 0.435 555 A N -0.074 122.440 122.820 -0.510 0.000 2.235 555 A HA 0.159 4.479 4.320 0.000 0.000 0.208 555 A C 1.297 178.697 177.584 -0.307 0.000 1.172 555 A CA 0.793 52.533 52.037 -0.496 0.000 0.786 555 A CB -0.453 17.957 19.000 -0.983 0.000 0.804 555 A HN 0.628 nan 8.150 nan 0.000 0.479 556 G N -0.623 108.024 108.800 -0.256 0.000 2.168 556 G HA2 -0.310 3.650 3.960 0.000 0.000 0.257 556 G HA3 -0.310 3.650 3.960 0.000 0.000 0.257 556 G C 0.771 175.585 174.900 -0.143 0.000 0.997 556 G CA 0.611 45.614 45.100 -0.162 0.000 0.708 556 G HN 0.507 nan 8.290 nan 0.000 0.520 557 I N -1.184 119.258 120.570 -0.213 0.000 2.439 557 I HA 0.178 4.348 4.170 0.000 0.000 0.251 557 I C 1.136 177.191 176.117 -0.103 0.000 1.139 557 I CA 0.922 62.125 61.300 -0.162 0.000 1.438 557 I CB 0.036 37.871 38.000 -0.276 0.000 1.085 557 I HN 0.315 nan 8.210 nan 0.000 0.427 558 I N -0.481 120.002 120.570 -0.145 0.000 2.752 558 I HA 0.321 4.491 4.170 0.000 0.000 0.295 558 I C -0.553 175.514 176.117 -0.083 0.000 1.219 558 I CA -0.620 60.631 61.300 -0.080 0.000 1.030 558 I CB 1.586 39.508 38.000 -0.130 0.000 1.259 558 I HN -0.156 nan 8.210 nan 0.000 0.423 559 R N 6.992 127.465 120.500 -0.044 0.000 2.490 559 R HA 0.442 4.782 4.340 0.000 0.000 0.280 559 R C -2.398 173.870 176.300 -0.053 0.000 1.077 559 R CA -1.563 54.508 56.100 -0.047 0.000 1.065 559 R CB 0.348 30.632 30.300 -0.025 0.000 1.003 559 R HN 0.405 nan 8.270 nan 0.000 0.470 560 P HA 0.083 nan 4.420 nan 0.000 0.274 560 P C -0.450 176.820 177.300 -0.050 0.000 1.237 560 P CA -0.325 62.739 63.100 -0.061 0.000 0.793 560 P CB 0.793 32.455 31.700 -0.064 0.000 0.977 561 V N 3.891 123.773 119.914 -0.053 0.000 2.334 561 V HA 0.093 4.213 4.120 0.000 0.000 0.267 561 V C 1.597 177.656 176.094 -0.059 0.000 1.040 561 V CA 0.022 62.290 62.300 -0.054 0.000 0.866 561 V CB 0.272 32.059 31.823 -0.061 0.000 1.019 561 V HN 0.462 nan 8.190 nan 0.000 0.468 562 L N 2.204 123.395 121.223 -0.053 0.000 2.354 562 L HA 0.336 4.676 4.340 0.000 0.000 0.212 562 L C 0.625 177.460 176.870 -0.057 0.000 1.091 562 L CA 0.652 55.461 54.840 -0.052 0.000 0.828 562 L CB 0.266 42.300 42.059 -0.041 0.000 0.973 562 L HN 0.597 nan 8.230 nan 0.000 0.461 563 D N -0.524 119.838 120.400 -0.064 0.000 2.668 563 D HA 0.130 4.770 4.640 0.000 0.000 0.247 563 D C -1.824 174.407 176.300 -0.116 0.000 1.268 563 D CA -1.709 52.244 54.000 -0.079 0.000 0.842 563 D CB 1.024 41.787 40.800 -0.062 0.000 1.399 563 D HN -0.225 nan 8.370 nan 0.000 0.530 564 P HA -0.308 nan 4.420 nan 0.000 0.222 564 P C 1.259 178.350 177.300 -0.348 0.000 1.157 564 P CA 1.881 64.884 63.100 -0.162 0.000 0.905 564 P CB 0.171 31.811 31.700 -0.100 0.000 0.792 565 A N -0.869 121.595 122.820 -0.593 0.000 2.076 565 A HA -0.163 4.157 4.320 0.000 0.000 0.220 565 A C 2.309 179.658 177.584 -0.392 0.000 1.160 565 A CA 1.707 53.136 52.037 -1.012 0.000 0.653 565 A CB -0.819 17.754 19.000 -0.711 0.000 0.801 565 A HN 0.195 nan 8.150 nan 0.000 0.455 566 R N -1.404 118.983 120.500 -0.189 0.000 2.310 566 R HA 0.054 4.394 4.340 0.000 0.000 0.199 566 R C 0.385 176.688 176.300 0.005 0.000 0.891 566 R CA 0.826 56.893 56.100 -0.055 0.000 1.060 566 R CB 0.369 30.643 30.300 -0.044 0.000 1.188 566 R HN 0.588 nan 8.270 nan 0.000 0.607 567 D N -0.007 120.385 120.400 -0.013 0.000 2.535 567 D HA -0.033 4.607 4.640 0.000 0.000 0.229 567 D C 1.237 177.543 176.300 0.011 0.000 1.238 567 D CA -0.181 53.828 54.000 0.015 0.000 0.824 567 D CB 0.261 41.057 40.800 -0.007 0.000 1.045 567 D HN 0.053 nan 8.370 nan 0.000 0.500 568 L N -0.357 120.868 121.223 0.003 0.000 2.072 568 L HA 0.230 4.570 4.340 0.000 0.000 0.205 568 L C -0.004 176.779 176.870 -0.145 0.000 1.079 568 L CA 1.180 55.959 54.840 -0.103 0.000 0.752 568 L CB -0.285 41.673 42.059 -0.168 0.000 0.906 568 L HN -0.016 nan 8.230 nan 0.000 0.436 569 W N 1.138 122.475 121.300 0.063 0.000 2.365 569 W HA 0.336 4.996 4.660 -0.000 0.000 0.316 569 W C 0.564 177.106 176.519 0.038 0.000 1.164 569 W CA -0.802 56.582 57.345 0.065 0.000 1.204 569 W CB 0.394 29.901 29.460 0.078 0.000 1.213 569 W HN -0.049 nan 8.180 nan 0.000 0.539 570 D N 0.000 120.563 120.400 0.272 0.000 6.856 570 D HA 0.000 4.640 4.640 0.000 0.000 0.175 570 D CA 0.000 54.096 54.000 0.160 0.000 0.868 570 D CB 0.000 40.861 40.800 0.102 0.000 0.688 570 D HN 0.000 nan 8.370 nan 0.000 0.683