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 3ij0_1_A DATA FIRST_RESID 81 DATA SEQUENCE SFKCVNSLKE DHNQPLFGVQ FNWHSKEGDP LVFATVGSNR VTLYECHSQG DATA SEQUENCE EIRLLQSYVD ADADENFYTC AWTYDSNTSH PLLAVAGSRG IIRIINPITM DATA SEQUENCE QCIKHYVGHG NAINELKFHP RDPNLLLSVS KDHALRLWNI QTDTLVAIFG DATA SEQUENCE GVEGHRDEVL SADYDLLGEK IMSCGMDHSL KLWRINSKRM MNAIKESYDY DATA SEQUENCE NPNKTNRPFI SQKIHFPDFS TRDIHRNYVD CVRWLGDLIL SKSCENAIVC DATA SEQUENCE WKPGKMEDDI DKIKPSESNV TILGRFDYSQ CDIWYMRFST DFWQKMLALG DATA SEQUENCE NQVGKLYVWD LEVEDPHKAK CTTLTHHKCG AAIRQTSFSR DSSILIAVCD DATA SEQUENCE DASIWRWDR 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 81 S HA 0.000 nan 4.470 nan 0.000 0.327 81 S C 0.000 174.532 174.600 -0.113 0.000 1.055 81 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 81 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 82 F N 3.851 123.883 119.950 0.137 0.000 2.420 82 F HA 0.645 5.174 4.527 0.004 0.000 0.342 82 F C 0.618 176.654 175.800 0.394 0.000 1.113 82 F CA -0.338 57.817 58.000 0.259 0.000 1.059 82 F CB 1.951 41.102 39.000 0.252 0.000 1.128 82 F HN 0.659 nan 8.300 nan 0.000 0.475 83 K N 1.860 122.575 120.400 0.526 0.000 2.316 83 K HA 0.616 4.939 4.320 0.006 0.000 0.251 83 K C -1.355 175.299 176.600 0.089 0.000 0.934 83 K CA -0.852 55.637 56.287 0.336 0.000 0.802 83 K CB 1.771 34.364 32.500 0.155 0.000 1.171 83 K HN 0.580 nan 8.250 nan 0.000 0.426 84 C N 3.449 122.489 119.300 -0.432 0.000 2.482 84 C HA 0.235 4.698 4.460 0.006 0.000 0.378 84 C C 1.378 176.172 174.990 -0.327 0.000 1.284 84 C CA -0.306 58.174 59.018 -0.897 0.000 1.826 84 C CB -0.850 26.154 27.740 -1.226 0.000 2.473 84 C HN 0.771 nan 8.230 nan 0.000 0.562 85 V N 3.094 122.860 119.914 -0.246 0.000 3.645 85 V HA 0.448 4.571 4.120 0.006 0.000 0.275 85 V C 0.347 176.373 176.094 -0.113 0.000 1.356 85 V CA 0.452 62.689 62.300 -0.105 0.000 1.051 85 V CB -0.680 31.128 31.823 -0.026 0.000 0.828 85 V HN 0.832 nan 8.190 nan 0.000 0.441 86 N N -0.023 118.565 118.700 -0.187 0.000 3.265 86 N HA 0.506 5.250 4.740 0.006 0.000 0.235 86 N C -1.360 173.932 175.510 -0.363 0.000 1.343 86 N CA 0.610 53.533 53.050 -0.212 0.000 0.904 86 N CB 2.175 40.584 38.487 -0.130 0.000 1.492 86 N HN 0.587 nan 8.380 nan 0.000 0.504 87 S N 0.045 115.448 115.700 -0.495 0.000 2.570 87 S HA 0.885 5.358 4.470 0.006 0.000 0.270 87 S C -1.332 172.907 174.600 -0.601 0.000 1.149 87 S CA -0.704 57.003 58.200 -0.822 0.000 0.837 87 S CB 1.612 63.761 63.200 -1.752 0.000 1.124 87 S HN 0.842 nan 8.310 nan 0.000 0.465 88 L N -1.508 119.364 121.223 -0.586 0.000 2.654 88 L HA 0.866 5.209 4.340 0.006 0.000 0.257 88 L C -1.315 175.363 176.870 -0.320 0.000 1.093 88 L CA -0.848 53.773 54.840 -0.365 0.000 0.903 88 L CB 1.470 43.392 42.059 -0.229 0.000 1.520 88 L HN 0.909 nan 8.230 nan 0.000 0.402 89 K N 0.291 120.572 120.400 -0.200 0.000 2.507 89 K HA 0.457 4.780 4.320 0.006 0.000 0.251 89 K C -1.162 175.360 176.600 -0.131 0.000 0.943 89 K CA -0.456 55.736 56.287 -0.158 0.000 0.794 89 K CB 1.732 34.150 32.500 -0.137 0.000 1.188 89 K HN 0.807 nan 8.250 nan 0.000 0.428 90 E N 1.798 121.902 120.200 -0.160 0.000 2.383 90 E HA -0.055 4.298 4.350 0.006 0.000 0.264 90 E C 0.242 176.624 176.600 -0.364 0.000 1.050 90 E CA -0.033 56.239 56.400 -0.213 0.000 0.896 90 E CB 0.831 30.403 29.700 -0.213 0.000 0.982 90 E HN 0.640 nan 8.360 nan 0.000 0.424 91 D N 0.627 120.890 120.400 -0.227 0.000 2.348 91 D HA -0.182 4.461 4.640 0.006 0.000 0.216 91 D C 1.319 177.546 176.300 -0.122 0.000 0.970 91 D CA 1.234 55.153 54.000 -0.135 0.000 0.889 91 D CB -0.202 40.574 40.800 -0.040 0.000 0.912 91 D HN 0.619 nan 8.370 nan 0.000 0.524 92 H N -1.300 117.770 119.070 -0.000 0.000 2.535 92 H HA 0.250 4.809 4.556 0.006 0.000 0.273 92 H C 0.291 175.611 175.328 -0.013 0.000 0.983 92 H CA 0.459 56.503 56.048 -0.007 0.000 1.238 92 H CB -0.953 28.806 29.762 -0.004 0.000 1.412 92 H HN 0.068 nan 8.280 nan 0.000 0.562 93 N N -0.074 118.543 118.700 -0.139 0.000 2.753 93 N HA -0.212 4.531 4.740 0.006 0.000 0.251 93 N C -0.771 174.791 175.510 0.086 0.000 1.097 93 N CA 0.780 53.811 53.050 -0.032 0.000 0.786 93 N CB -0.606 37.872 38.487 -0.015 0.000 1.137 93 N HN 0.433 nan 8.380 nan 0.000 0.566 94 Q N -0.189 119.801 119.800 0.317 0.000 2.212 94 Q HA 0.441 4.785 4.340 0.006 0.000 0.238 94 Q C -2.312 173.697 176.000 0.014 0.000 0.955 94 Q CA -1.921 53.963 55.803 0.135 0.000 0.906 94 Q CB 0.156 28.928 28.738 0.056 0.000 1.215 94 Q HN 0.006 nan 8.270 nan 0.000 0.478 95 P HA 0.017 nan 4.420 nan 0.000 0.264 95 P C -0.530 176.461 177.300 -0.514 0.000 1.193 95 P CA 0.316 63.126 63.100 -0.485 0.000 0.763 95 P CB 0.321 31.438 31.700 -0.971 0.000 0.810 96 L N 4.296 125.388 121.223 -0.218 0.000 2.295 96 L HA 0.192 4.535 4.340 0.006 0.000 0.288 96 L C 0.849 177.692 176.870 -0.044 0.000 1.079 96 L CA -0.190 54.617 54.840 -0.056 0.000 0.830 96 L CB -0.117 41.996 42.059 0.090 0.000 1.200 96 L HN 0.405 nan 8.230 nan 0.000 0.438 97 F N 1.464 121.521 119.950 0.178 0.000 2.664 97 F HA 0.244 4.774 4.527 0.005 0.000 0.296 97 F C 1.429 177.370 175.800 0.235 0.000 1.125 97 F CA -0.288 57.837 58.000 0.209 0.000 1.444 97 F CB 0.365 39.486 39.000 0.202 0.000 1.114 97 F HN 0.436 nan 8.300 nan 0.000 0.576 98 G N -0.762 108.246 108.800 0.348 0.000 2.720 98 G HA2 0.529 4.492 3.960 0.006 0.000 0.295 98 G HA3 0.529 4.492 3.960 0.006 0.000 0.295 98 G C -2.152 172.871 174.900 0.205 0.000 1.437 98 G CA -0.709 44.545 45.100 0.257 0.000 0.886 98 G HN -0.116 nan 8.290 nan 0.000 0.509 99 V N 0.487 120.500 119.914 0.166 0.000 2.851 99 V HA 0.782 4.906 4.120 0.006 0.000 0.307 99 V C -1.811 174.380 176.094 0.163 0.000 1.129 99 V CA -0.706 61.693 62.300 0.164 0.000 0.932 99 V CB 2.078 33.942 31.823 0.067 0.000 1.024 99 V HN 0.767 nan 8.190 nan 0.000 0.426 100 Q N 5.077 125.026 119.800 0.248 0.000 2.271 100 Q HA 0.461 4.805 4.340 0.006 0.000 0.268 100 Q C -1.300 174.926 176.000 0.377 0.000 1.021 100 Q CA -0.285 55.695 55.803 0.295 0.000 0.802 100 Q CB 2.512 31.493 28.738 0.404 0.000 1.282 100 Q HN 0.741 nan 8.270 nan 0.000 0.431 101 F N 1.793 121.819 119.950 0.126 0.000 2.429 101 F HA 0.104 4.633 4.527 0.005 0.000 0.348 101 F C 1.261 176.767 175.800 -0.490 0.000 1.109 101 F CA -0.108 57.911 58.000 0.031 0.000 1.232 101 F CB 0.607 39.705 39.000 0.162 0.000 1.157 101 F HN 0.389 nan 8.300 nan 0.000 0.564 102 N N 3.235 121.534 118.700 -0.669 0.000 2.399 102 N HA -0.022 4.721 4.740 0.006 0.000 0.259 102 N C -0.003 175.330 175.510 -0.296 0.000 1.160 102 N CA -0.097 52.192 53.050 -1.268 0.000 0.946 102 N CB 0.130 37.542 38.487 -1.791 0.000 1.156 102 N HN 0.433 nan 8.380 nan 0.000 0.489 103 W N 1.882 122.950 121.300 -0.387 0.000 3.256 103 W HA 0.117 4.780 4.660 0.004 0.000 0.269 103 W C 0.388 176.660 176.519 -0.412 0.000 1.310 103 W CA -0.056 57.087 57.345 -0.337 0.000 1.673 103 W CB -0.630 28.684 29.460 -0.243 0.000 1.115 103 W HN 0.753 nan 8.180 nan 0.000 0.686 104 H N -1.156 117.969 119.070 0.092 0.000 2.505 104 H HA 0.120 4.679 4.556 0.006 0.000 0.289 104 H C 1.270 176.572 175.328 -0.042 0.000 1.052 104 H CA 0.085 56.151 56.048 0.029 0.000 1.156 104 H CB -0.068 29.767 29.762 0.121 0.000 1.507 104 H HN -0.229 nan 8.280 nan 0.000 0.548 105 S N 0.855 116.557 115.700 0.003 0.000 2.585 105 S HA 0.117 4.590 4.470 0.006 0.000 0.273 105 S C 0.351 174.944 174.600 -0.012 0.000 1.339 105 S CA -0.977 57.215 58.200 -0.012 0.000 1.028 105 S CB 1.429 64.605 63.200 -0.040 0.000 0.906 105 S HN 0.102 nan 8.310 nan 0.000 0.528 106 K N 1.451 121.852 120.400 0.001 0.000 2.258 106 K HA 0.148 4.471 4.320 0.006 0.000 0.264 106 K C 0.455 177.047 176.600 -0.013 0.000 1.007 106 K CA -0.237 56.047 56.287 -0.005 0.000 0.941 106 K CB 0.429 32.938 32.500 0.014 0.000 0.966 106 K HN 0.873 nan 8.250 nan 0.000 0.480 107 E N 0.249 120.436 120.200 -0.021 0.000 2.493 107 E HA -0.005 4.348 4.350 0.006 0.000 0.255 107 E C 0.635 177.231 176.600 -0.006 0.000 0.999 107 E CA 0.954 57.342 56.400 -0.020 0.000 0.934 107 E CB -0.071 29.616 29.700 -0.022 0.000 0.940 107 E HN 0.744 nan 8.360 nan 0.000 0.473 108 G N 4.194 112.992 108.800 -0.004 0.000 2.234 108 G HA2 -0.222 3.742 3.960 0.006 0.000 0.235 108 G HA3 -0.222 3.742 3.960 0.006 0.000 0.235 108 G C -0.122 174.789 174.900 0.018 0.000 0.997 108 G CA 0.123 45.227 45.100 0.008 0.000 0.623 108 G HN 0.644 nan 8.290 nan 0.000 0.514 109 D N 2.314 122.723 120.400 0.016 0.000 2.341 109 D HA 0.520 5.163 4.640 0.006 0.000 0.245 109 D C -1.725 174.585 176.300 0.017 0.000 1.106 109 D CA -0.836 53.179 54.000 0.025 0.000 0.905 109 D CB 0.927 41.741 40.800 0.024 0.000 1.202 109 D HN 0.176 nan 8.370 nan 0.000 0.426 110 P HA 0.163 nan 4.420 nan 0.000 0.272 110 P C -0.323 176.974 177.300 -0.005 0.000 1.240 110 P CA -0.411 62.664 63.100 -0.040 0.000 0.791 110 P CB 0.573 32.181 31.700 -0.153 0.000 0.978 111 L N 0.676 121.915 121.223 0.026 0.000 2.380 111 L HA 0.358 4.701 4.340 0.006 0.000 0.273 111 L C -0.084 176.940 176.870 0.256 0.000 1.138 111 L CA -0.425 54.517 54.840 0.169 0.000 0.832 111 L CB 0.405 42.595 42.059 0.217 0.000 1.124 111 L HN 0.055 nan 8.230 nan 0.000 0.454 112 V N 3.799 123.882 119.914 0.283 0.000 2.638 112 V HA 0.506 4.630 4.120 0.006 0.000 0.306 112 V C -0.512 175.657 176.094 0.125 0.000 1.052 112 V CA -0.518 61.860 62.300 0.130 0.000 0.885 112 V CB 1.773 33.609 31.823 0.022 0.000 0.999 112 V HN 0.573 nan 8.190 nan 0.000 0.424 113 F N 2.626 122.529 119.950 -0.078 0.000 2.577 113 F HA 0.994 5.525 4.527 0.007 0.000 0.318 113 F C -0.093 175.832 175.800 0.208 0.000 1.065 113 F CA -1.246 56.660 58.000 -0.156 0.000 0.929 113 F CB 1.689 40.187 39.000 -0.836 0.000 1.237 113 F HN 0.562 nan 8.300 nan 0.000 0.468 114 A N 1.600 124.720 122.820 0.499 0.000 2.317 114 A HA 0.728 5.051 4.320 0.006 0.000 0.327 114 A C -0.302 177.510 177.584 0.380 0.000 1.178 114 A CA -0.250 51.989 52.037 0.336 0.000 0.817 114 A CB 0.642 19.755 19.000 0.188 0.000 1.189 114 A HN 1.068 nan 8.150 nan 0.000 0.489 115 T N -0.660 114.102 114.554 0.347 0.000 2.855 115 T HA 0.679 5.033 4.350 0.006 0.000 0.281 115 T C -0.288 174.549 174.700 0.229 0.000 1.007 115 T CA -0.379 61.917 62.100 0.326 0.000 1.009 115 T CB 0.976 70.086 68.868 0.403 0.000 0.983 115 T HN 1.512 nan 8.240 nan 0.000 0.455 116 V N -0.467 119.580 119.914 0.222 0.000 2.604 116 V HA 1.036 5.159 4.120 0.006 0.000 0.305 116 V C 0.233 176.478 176.094 0.252 0.000 1.043 116 V CA -0.401 62.038 62.300 0.232 0.000 0.888 116 V CB 0.902 32.868 31.823 0.239 0.000 0.995 116 V HN 1.540 nan 8.190 nan 0.000 0.429 117 G N 0.958 109.879 108.800 0.202 0.000 2.411 117 G HA2 0.604 4.568 3.960 0.006 0.000 0.295 117 G HA3 0.604 4.568 3.960 0.006 0.000 0.295 117 G C -0.536 174.257 174.900 -0.179 0.000 1.542 117 G CA 0.625 45.748 45.100 0.038 0.000 0.814 117 G HN 1.877 nan 8.290 nan 0.000 0.557 118 S N -0.402 115.155 115.700 -0.238 0.000 3.525 118 S HA -0.293 4.180 4.470 0.006 0.000 0.629 118 S C 1.014 175.509 174.600 -0.176 0.000 2.621 118 S CA 2.114 60.150 58.200 -0.274 0.000 3.752 118 S CB -1.081 61.761 63.200 -0.596 0.000 0.260 118 S HN 2.461 nan 8.310 nan 0.000 1.214 119 N N 2.211 120.785 118.700 -0.209 0.000 2.451 119 N HA 0.260 5.004 4.740 0.006 0.000 0.264 119 N C -0.080 175.409 175.510 -0.036 0.000 1.167 119 N CA 0.107 52.978 53.050 -0.298 0.000 0.898 119 N CB -0.481 37.821 38.487 -0.309 0.000 1.176 119 N HN 0.901 nan 8.380 nan 0.000 0.507 120 R N -2.101 118.517 120.500 0.198 0.000 2.855 120 R HA 0.749 5.092 4.340 0.006 0.000 0.266 120 R C -1.780 174.725 176.300 0.342 0.000 1.034 120 R CA -1.016 55.266 56.100 0.303 0.000 0.944 120 R CB 1.509 31.864 30.300 0.090 0.000 1.219 120 R HN -0.115 nan 8.270 nan 0.000 0.474 121 V N 0.821 120.846 119.914 0.184 0.000 2.656 121 V HA 0.629 4.752 4.120 0.006 0.000 0.307 121 V C -1.409 174.710 176.094 0.040 0.000 1.051 121 V CA -0.194 62.141 62.300 0.059 0.000 0.893 121 V CB 2.363 34.112 31.823 -0.123 0.000 0.999 121 V HN 0.981 nan 8.190 nan 0.000 0.426 122 T N 7.471 122.043 114.554 0.031 0.000 2.876 122 T HA 0.690 5.043 4.350 0.006 0.000 0.289 122 T C -1.127 173.469 174.700 -0.173 0.000 1.014 122 T CA -0.389 61.653 62.100 -0.096 0.000 0.986 122 T CB 1.492 70.296 68.868 -0.107 0.000 1.021 122 T HN 0.460 nan 8.240 nan 0.000 0.458 123 L N 2.791 123.824 121.223 -0.318 0.000 2.325 123 L HA 0.648 4.992 4.340 0.006 0.000 0.278 123 L C -1.099 175.412 176.870 -0.597 0.000 1.023 123 L CA -0.595 54.083 54.840 -0.269 0.000 0.811 123 L CB 0.857 42.876 42.059 -0.066 0.000 1.249 123 L HN 0.650 nan 8.230 nan 0.000 0.431 124 Y N 0.170 120.187 120.300 -0.471 0.000 2.545 124 Y HA 0.530 5.084 4.550 0.007 0.000 0.348 124 Y C -0.230 175.451 175.900 -0.364 0.000 1.002 124 Y CA -0.833 56.968 58.100 -0.498 0.000 1.039 124 Y CB 2.027 39.961 38.460 -0.876 0.000 1.271 124 Y HN 0.466 nan 8.280 nan 0.000 0.467 125 E N 0.996 121.216 120.200 0.033 0.000 2.171 125 E HA 0.502 4.855 4.350 0.006 0.000 0.271 125 E C -1.468 175.176 176.600 0.073 0.000 0.916 125 E CA -0.637 55.792 56.400 0.049 0.000 0.774 125 E CB 0.967 30.741 29.700 0.125 0.000 1.128 125 E HN 0.647 nan 8.360 nan 0.000 0.403 126 C N 4.777 124.091 119.300 0.023 0.000 2.415 126 C HA 0.420 4.884 4.460 0.006 0.000 0.369 126 C C -0.054 174.783 174.990 -0.255 0.000 1.279 126 C CA -0.523 58.529 59.018 0.057 0.000 1.886 126 C CB -0.813 27.070 27.740 0.238 0.000 2.468 126 C HN 0.666 nan 8.230 nan 0.000 0.553 127 H N 0.504 119.647 119.070 0.121 0.000 2.908 127 H HA 0.440 4.999 4.556 0.005 0.000 0.350 127 H C 0.100 175.472 175.328 0.073 0.000 1.217 127 H CA -0.283 55.816 56.048 0.085 0.000 1.168 127 H CB 1.838 31.638 29.762 0.064 0.000 1.891 127 H HN 0.646 nan 8.280 nan 0.000 0.566 128 S N 0.047 115.863 115.700 0.193 0.000 2.606 128 S HA -0.000 4.473 4.470 0.006 0.000 0.257 128 S C 0.210 174.866 174.600 0.092 0.000 1.327 128 S CA -0.460 57.808 58.200 0.113 0.000 0.984 128 S CB 0.611 63.864 63.200 0.088 0.000 0.941 128 S HN 0.685 nan 8.310 nan 0.000 0.576 129 Q N -0.370 119.468 119.800 0.063 0.000 2.481 129 Q HA -0.116 4.227 4.340 0.006 0.000 0.272 129 Q C 0.976 177.000 176.000 0.041 0.000 1.157 129 Q CA 1.415 57.244 55.803 0.044 0.000 0.935 129 Q CB -2.155 26.604 28.738 0.035 0.000 1.338 129 Q HN 1.917 nan 8.270 nan 0.000 0.494 130 G N -0.593 108.239 108.800 0.054 0.000 2.168 130 G HA2 -0.420 3.543 3.960 0.006 0.000 0.263 130 G HA3 -0.420 3.543 3.960 0.006 0.000 0.263 130 G C 0.004 174.935 174.900 0.053 0.000 0.977 130 G CA 0.415 45.541 45.100 0.043 0.000 0.659 130 G HN 0.640 nan 8.290 nan 0.000 0.533 131 E N 0.124 120.374 120.200 0.083 0.000 2.415 131 E HA 0.334 4.688 4.350 0.006 0.000 0.263 131 E C 0.140 176.824 176.600 0.140 0.000 0.995 131 E CA -0.289 56.170 56.400 0.098 0.000 0.915 131 E CB 0.109 29.879 29.700 0.117 0.000 0.951 131 E HN 0.384 nan 8.360 nan 0.000 0.449 132 I N 5.565 126.203 120.570 0.113 0.000 2.460 132 I HA 0.233 4.406 4.170 0.006 0.000 0.277 132 I C 0.256 176.485 176.117 0.188 0.000 1.057 132 I CA -0.494 60.895 61.300 0.149 0.000 1.179 132 I CB 0.886 38.925 38.000 0.065 0.000 1.329 132 I HN 0.401 nan 8.210 nan 0.000 0.478 133 R N 5.054 125.693 120.500 0.230 0.000 2.343 133 R HA 0.224 4.567 4.340 0.006 0.000 0.326 133 R C -0.419 175.982 176.300 0.168 0.000 1.055 133 R CA -0.702 55.512 56.100 0.190 0.000 0.961 133 R CB 0.516 30.946 30.300 0.217 0.000 0.978 133 R HN 0.470 nan 8.270 nan 0.000 0.443 134 L N 6.317 127.619 121.223 0.132 0.000 2.477 134 L HA 0.059 4.402 4.340 0.006 0.000 0.272 134 L C -0.007 176.788 176.870 -0.125 0.000 1.157 134 L CA 0.646 55.459 54.840 -0.044 0.000 0.889 134 L CB 0.520 42.579 42.059 -0.000 0.000 1.158 134 L HN 0.748 nan 8.230 nan 0.000 0.473 135 L N 3.062 124.138 121.223 -0.245 0.000 2.597 135 L HA 0.358 4.701 4.340 0.006 0.000 0.188 135 L C 0.406 177.191 176.870 -0.142 0.000 1.333 135 L CA -0.104 54.647 54.840 -0.147 0.000 1.543 135 L CB -0.219 41.770 42.059 -0.117 0.000 1.504 135 L HN 0.667 nan 8.230 nan 0.000 0.813 136 Q N -0.561 119.147 119.800 -0.152 0.000 2.418 136 Q HA 0.385 4.728 4.340 0.006 0.000 0.282 136 Q C -1.748 174.191 176.000 -0.103 0.000 1.044 136 Q CA -0.389 55.353 55.803 -0.100 0.000 0.813 136 Q CB 2.727 31.434 28.738 -0.051 0.000 1.428 136 Q HN 0.255 nan 8.270 nan 0.000 0.402 137 S N 1.121 116.784 115.700 -0.061 0.000 2.621 137 S HA 0.477 4.950 4.470 0.006 0.000 0.302 137 S C -1.670 172.958 174.600 0.046 0.000 1.093 137 S CA -0.462 57.725 58.200 -0.021 0.000 1.017 137 S CB 0.917 64.105 63.200 -0.020 0.000 1.077 137 S HN 0.520 nan 8.310 nan 0.000 0.517 138 Y N 1.800 122.074 120.300 -0.043 0.000 2.331 138 Y HA 0.610 5.163 4.550 0.005 0.000 0.338 138 Y C -1.155 174.770 175.900 0.043 0.000 0.976 138 Y CA -0.655 57.432 58.100 -0.021 0.000 1.137 138 Y CB 0.637 39.061 38.460 -0.060 0.000 1.172 138 Y HN 0.329 nan 8.280 nan 0.000 0.478 139 V N 6.602 126.173 119.914 -0.570 0.000 2.384 139 V HA 0.150 4.273 4.120 0.006 0.000 0.287 139 V C -0.114 175.599 176.094 -0.634 0.000 1.020 139 V CA -1.115 60.940 62.300 -0.408 0.000 0.850 139 V CB 1.363 33.056 31.823 -0.216 0.000 0.987 139 V HN 0.792 nan 8.190 nan 0.000 0.436 140 D N 3.310 123.500 120.400 -0.350 0.000 2.455 140 D HA 0.123 4.766 4.640 0.006 0.000 0.241 140 D C 1.180 177.356 176.300 -0.206 0.000 1.138 140 D CA 0.548 54.414 54.000 -0.223 0.000 0.877 140 D CB 1.978 42.701 40.800 -0.129 0.000 1.187 140 D HN 0.660 nan 8.370 nan 0.000 0.451 141 A N 3.963 126.691 122.820 -0.153 0.000 1.978 141 A HA -0.174 4.149 4.320 0.006 0.000 0.220 141 A C 1.054 178.574 177.584 -0.106 0.000 1.170 141 A CA 0.990 52.958 52.037 -0.115 0.000 0.636 141 A CB -0.036 18.916 19.000 -0.079 0.000 0.810 141 A HN 0.629 nan 8.150 nan 0.000 0.448 142 D N -0.431 119.899 120.400 -0.116 0.000 2.343 142 D HA 0.461 5.104 4.640 0.006 0.000 0.255 142 D C 1.145 177.363 176.300 -0.137 0.000 1.187 142 D CA 0.543 54.473 54.000 -0.117 0.000 0.875 142 D CB 1.307 42.033 40.800 -0.123 0.000 1.136 142 D HN 0.139 nan 8.370 nan 0.000 0.469 143 A N 4.246 127.001 122.820 -0.108 0.000 2.019 143 A HA -0.156 4.168 4.320 0.006 0.000 0.219 143 A C 1.471 178.987 177.584 -0.114 0.000 1.164 143 A CA 1.116 53.091 52.037 -0.103 0.000 0.644 143 A CB 0.011 18.968 19.000 -0.072 0.000 0.805 143 A HN 0.607 nan 8.150 nan 0.000 0.449 144 D N -0.431 119.901 120.400 -0.112 0.000 2.340 144 D HA 0.057 4.701 4.640 0.006 0.000 0.220 144 D C 0.538 176.743 176.300 -0.159 0.000 1.039 144 D CA 0.186 54.121 54.000 -0.109 0.000 0.866 144 D CB 0.031 40.784 40.800 -0.079 0.000 0.913 144 D HN 0.568 nan 8.370 nan 0.000 0.523 145 E N 1.565 121.625 120.200 -0.233 0.000 2.398 145 E HA 0.043 4.396 4.350 0.006 0.000 0.263 145 E C -0.493 175.863 176.600 -0.407 0.000 1.046 145 E CA -0.011 56.167 56.400 -0.370 0.000 0.908 145 E CB 0.407 29.794 29.700 -0.521 0.000 0.963 145 E HN -0.033 nan 8.360 nan 0.000 0.431 146 N N 4.030 122.462 118.700 -0.446 0.000 2.519 146 N HA 0.196 4.939 4.740 0.006 0.000 0.286 146 N C -1.371 173.922 175.510 -0.360 0.000 1.079 146 N CA -0.623 52.251 53.050 -0.293 0.000 0.878 146 N CB 0.323 38.801 38.487 -0.014 0.000 1.375 146 N HN 0.206 nan 8.380 nan 0.000 0.514 147 F N 2.793 122.736 119.950 -0.011 0.000 2.443 147 F HA 0.230 4.760 4.527 0.005 0.000 0.353 147 F C 0.595 176.574 175.800 0.299 0.000 1.101 147 F CA -0.147 57.866 58.000 0.021 0.000 1.226 147 F CB 0.353 39.390 39.000 0.061 0.000 1.140 147 F HN 0.558 nan 8.300 nan 0.000 0.557 148 Y N -0.251 120.242 120.300 0.323 0.000 2.581 148 Y HA 0.179 4.733 4.550 0.007 0.000 0.271 148 Y C 1.146 177.225 175.900 0.298 0.000 1.100 148 Y CA 0.055 58.285 58.100 0.216 0.000 1.281 148 Y CB 0.072 38.529 38.460 -0.005 0.000 1.237 148 Y HN 0.503 nan 8.280 nan 0.000 0.514 149 T N 0.246 115.027 114.554 0.378 0.000 2.894 149 T HA 0.645 4.998 4.350 0.006 0.000 0.309 149 T C -1.479 173.287 174.700 0.111 0.000 1.208 149 T CA -0.452 61.795 62.100 0.245 0.000 1.016 149 T CB 0.816 69.818 68.868 0.223 0.000 1.192 149 T HN 0.202 nan 8.240 nan 0.000 0.491 150 C N 1.739 121.080 119.300 0.070 0.000 3.173 150 C HA 1.049 5.513 4.460 0.006 0.000 0.310 150 C C -0.668 174.334 174.990 0.020 0.000 1.306 150 C CA -0.628 58.374 59.018 -0.026 0.000 1.426 150 C CB 0.619 28.285 27.740 -0.125 0.000 1.800 150 C HN 1.289 nan 8.230 nan 0.000 0.470 151 A N 0.408 123.239 122.820 0.018 0.000 2.520 151 A HA 0.801 5.124 4.320 0.006 0.000 0.298 151 A C -1.749 175.976 177.584 0.234 0.000 1.051 151 A CA -0.337 51.829 52.037 0.215 0.000 0.690 151 A CB 0.708 19.914 19.000 0.342 0.000 1.281 151 A HN 0.939 nan 8.150 nan 0.000 0.402 152 W N 0.874 122.331 121.300 0.262 0.000 2.376 152 W HA 0.671 5.334 4.660 0.005 0.000 0.322 152 W C 0.792 177.307 176.519 -0.008 0.000 1.160 152 W CA 0.431 57.881 57.345 0.174 0.000 1.218 152 W CB 2.132 31.723 29.460 0.217 0.000 1.205 152 W HN 0.817 nan 8.180 nan 0.000 0.559 153 T N 1.174 115.657 114.554 -0.118 0.000 2.618 153 T HA 0.635 4.988 4.350 0.006 0.000 0.286 153 T C -1.820 172.695 174.700 -0.308 0.000 1.027 153 T CA -0.550 61.158 62.100 -0.653 0.000 1.063 153 T CB 0.664 68.539 68.868 -1.654 0.000 1.440 153 T HN 0.257 nan 8.240 nan 0.000 0.505 154 Y N -0.524 119.522 120.300 -0.422 0.000 2.588 154 Y HA 0.650 5.203 4.550 0.005 0.000 0.343 154 Y C -0.548 175.268 175.900 -0.140 0.000 1.065 154 Y CA -1.404 56.578 58.100 -0.197 0.000 1.038 154 Y CB 0.620 38.965 38.460 -0.192 0.000 1.297 154 Y HN 0.489 nan 8.280 nan 0.000 0.467 155 D N 1.126 121.568 120.400 0.069 0.000 2.455 155 D HA 0.008 4.651 4.640 0.006 0.000 0.241 155 D C 0.891 177.239 176.300 0.080 0.000 1.138 155 D CA 0.897 54.915 54.000 0.031 0.000 0.877 155 D CB 1.355 42.193 40.800 0.063 0.000 1.187 155 D HN 0.808 nan 8.370 nan 0.000 0.451 156 S N 3.012 118.723 115.700 0.019 0.000 2.527 156 S HA -0.032 4.441 4.470 0.006 0.000 0.222 156 S C 1.098 175.735 174.600 0.061 0.000 0.985 156 S CA 0.144 58.380 58.200 0.060 0.000 0.921 156 S CB 0.241 63.453 63.200 0.020 0.000 0.772 156 S HN 0.452 nan 8.310 nan 0.000 0.529 157 N N 1.706 120.425 118.700 0.031 0.000 2.511 157 N HA 0.071 4.814 4.740 0.006 0.000 0.190 157 N C 0.925 176.413 175.510 -0.036 0.000 1.037 157 N CA 1.353 54.406 53.050 0.005 0.000 0.895 157 N CB -0.438 38.054 38.487 0.010 0.000 1.149 157 N HN 0.648 nan 8.380 nan 0.000 0.437 158 T N -0.699 113.813 114.554 -0.070 0.000 2.899 158 T HA 0.241 4.594 4.350 0.006 0.000 0.284 158 T C 1.140 175.687 174.700 -0.255 0.000 1.004 158 T CA -0.520 61.440 62.100 -0.233 0.000 1.043 158 T CB 1.437 70.148 68.868 -0.260 0.000 1.013 158 T HN 0.111 nan 8.240 nan 0.000 0.518 159 S N -0.240 115.204 115.700 -0.427 0.000 2.671 159 S HA 0.100 4.573 4.470 0.006 0.000 0.220 159 S C 0.211 174.775 174.600 -0.060 0.000 0.951 159 S CA -0.556 57.525 58.200 -0.198 0.000 0.932 159 S CB -1.092 62.003 63.200 -0.176 0.000 0.777 159 S HN 0.853 nan 8.310 nan 0.000 0.508 160 H N 2.633 121.757 119.070 0.090 0.000 2.652 160 H HA 0.341 4.900 4.556 0.005 0.000 0.349 160 H C -2.510 172.908 175.328 0.150 0.000 1.099 160 H CA -1.929 54.177 56.048 0.096 0.000 1.417 160 H CB 0.368 30.174 29.762 0.072 0.000 1.457 160 H HN 0.255 nan 8.280 nan 0.000 0.568 161 P HA 0.092 nan 4.420 nan 0.000 0.272 161 P C -0.676 176.786 177.300 0.270 0.000 1.223 161 P CA -0.044 63.261 63.100 0.341 0.000 0.784 161 P CB 0.875 32.827 31.700 0.420 0.000 0.923 162 L N 1.498 122.844 121.223 0.206 0.000 2.371 162 L HA 0.610 4.953 4.340 0.006 0.000 0.262 162 L C -0.850 175.991 176.870 -0.047 0.000 1.006 162 L CA -1.054 53.814 54.840 0.048 0.000 0.818 162 L CB 2.014 44.060 42.059 -0.022 0.000 1.354 162 L HN 0.176 nan 8.230 nan 0.000 0.415 163 L N 2.089 123.171 121.223 -0.235 0.000 2.376 163 L HA 0.803 5.146 4.340 0.006 0.000 0.275 163 L C -0.452 176.253 176.870 -0.275 0.000 0.987 163 L CA -0.246 54.303 54.840 -0.485 0.000 0.828 163 L CB 1.546 43.071 42.059 -0.889 0.000 1.249 163 L HN 0.651 nan 8.230 nan 0.000 0.409 164 A N 4.994 127.747 122.820 -0.111 0.000 2.301 164 A HA 0.759 5.082 4.320 0.006 0.000 0.312 164 A C -0.656 176.820 177.584 -0.179 0.000 1.182 164 A CA -0.171 51.821 52.037 -0.074 0.000 0.826 164 A CB 0.973 20.031 19.000 0.096 0.000 1.134 164 A HN 1.108 nan 8.150 nan 0.000 0.501 165 V N -0.911 118.845 119.914 -0.264 0.000 2.864 165 V HA 1.019 5.142 4.120 0.006 0.000 0.314 165 V C -0.142 175.837 176.094 -0.191 0.000 1.073 165 V CA -0.231 61.863 62.300 -0.344 0.000 0.956 165 V CB 1.162 32.523 31.823 -0.770 0.000 1.023 165 V HN 2.076 nan 8.190 nan 0.000 0.435 166 A N 1.500 124.307 122.820 -0.022 0.000 2.612 166 A HA 1.049 5.372 4.320 0.006 0.000 0.293 166 A C -0.112 177.601 177.584 0.214 0.000 1.075 166 A CA 0.033 52.159 52.037 0.149 0.000 0.680 166 A CB 1.387 20.427 19.000 0.066 0.000 1.279 166 A HN 2.240 nan 8.150 nan 0.000 0.411 167 G N -0.651 108.169 108.800 0.034 0.000 2.791 167 G HA2 0.525 4.489 3.960 0.006 0.000 0.158 167 G HA3 0.525 4.489 3.960 0.006 0.000 0.158 167 G C 1.118 175.647 174.900 -0.619 0.000 1.193 167 G CA 1.045 45.842 45.100 -0.504 0.000 1.032 167 G HN 1.755 nan 8.290 nan 0.000 0.557 168 S N 0.003 115.168 115.700 -0.892 0.000 2.399 168 S HA -0.077 4.396 4.470 0.006 0.000 0.231 168 S C 1.964 176.442 174.600 -0.204 0.000 1.022 168 S CA 1.442 59.365 58.200 -0.462 0.000 0.983 168 S CB -0.228 62.782 63.200 -0.315 0.000 0.803 168 S HN 0.445 nan 8.310 nan 0.000 0.480 169 R N 1.076 121.460 120.500 -0.194 0.000 2.280 169 R HA 0.151 4.494 4.340 0.006 0.000 0.207 169 R C 1.545 177.828 176.300 -0.029 0.000 1.043 169 R CA 0.456 56.498 56.100 -0.098 0.000 1.006 169 R CB -0.612 29.625 30.300 -0.106 0.000 0.885 169 R HN 0.644 nan 8.270 nan 0.000 0.467 170 G N 1.295 110.082 108.800 -0.022 0.000 2.176 170 G HA2 -0.269 3.695 3.960 0.006 0.000 0.252 170 G HA3 -0.269 3.695 3.960 0.006 0.000 0.252 170 G C 0.026 174.992 174.900 0.111 0.000 1.024 170 G CA -0.024 45.112 45.100 0.061 0.000 0.755 170 G HN 0.259 nan 8.290 nan 0.000 0.507 171 I N 0.498 121.112 120.570 0.074 0.000 2.389 171 I HA 0.454 4.627 4.170 0.006 0.000 0.288 171 I C 0.503 176.669 176.117 0.082 0.000 0.999 171 I CA -1.105 60.246 61.300 0.086 0.000 1.129 171 I CB 1.568 39.601 38.000 0.055 0.000 1.288 171 I HN -0.038 nan 8.210 nan 0.000 0.444 172 I N 6.672 127.265 120.570 0.038 0.000 2.371 172 I HA 0.312 4.485 4.170 0.006 0.000 0.290 172 I C 0.170 176.279 176.117 -0.013 0.000 1.028 172 I CA -0.245 61.051 61.300 -0.006 0.000 1.345 172 I CB 0.434 38.380 38.000 -0.090 0.000 1.407 172 I HN 0.430 nan 8.210 nan 0.000 0.501 173 R N 6.823 127.283 120.500 -0.066 0.000 2.437 173 R HA 0.553 4.897 4.340 0.006 0.000 0.310 173 R C -1.050 175.135 176.300 -0.192 0.000 0.955 173 R CA -0.947 55.067 56.100 -0.144 0.000 0.851 173 R CB 1.976 32.151 30.300 -0.208 0.000 1.161 173 R HN 0.432 nan 8.270 nan 0.000 0.446 174 I N 5.344 125.814 120.570 -0.167 0.000 2.304 174 I HA 0.331 4.505 4.170 0.006 0.000 0.291 174 I C 0.257 176.251 176.117 -0.205 0.000 1.018 174 I CA -0.465 60.757 61.300 -0.129 0.000 1.260 174 I CB 0.862 38.834 38.000 -0.046 0.000 1.390 174 I HN 0.536 nan 8.210 nan 0.000 0.475 175 I N 5.843 126.269 120.570 -0.240 0.000 2.433 175 I HA 0.232 4.405 4.170 0.006 0.000 0.292 175 I C 0.455 176.470 176.117 -0.170 0.000 1.001 175 I CA -0.770 60.362 61.300 -0.280 0.000 1.119 175 I CB 1.781 39.533 38.000 -0.413 0.000 1.289 175 I HN 0.451 nan 8.210 nan 0.000 0.438 176 N N 9.116 127.748 118.700 -0.115 0.000 2.406 176 N HA 0.107 4.851 4.740 0.006 0.000 0.265 176 N C -1.666 173.822 175.510 -0.037 0.000 1.203 176 N CA -1.805 51.217 53.050 -0.047 0.000 0.945 176 N CB 1.092 39.561 38.487 -0.030 0.000 1.165 176 N HN 0.323 nan 8.380 nan 0.000 0.485 177 P HA -0.074 nan 4.420 nan 0.000 0.223 177 P C 1.538 178.870 177.300 0.052 0.000 1.151 177 P CA 0.816 63.941 63.100 0.042 0.000 0.787 177 P CB 0.544 32.372 31.700 0.213 0.000 0.788 178 I N 0.601 121.193 120.570 0.037 0.000 2.133 178 I HA -0.186 3.987 4.170 0.006 0.000 0.238 178 I C 2.386 178.504 176.117 0.001 0.000 1.074 178 I CA 2.432 63.739 61.300 0.012 0.000 1.342 178 I CB -1.077 36.909 38.000 -0.023 0.000 1.053 178 I HN 0.085 nan 8.210 nan 0.000 0.404 179 T N -3.202 111.349 114.554 -0.004 0.000 3.037 179 T HA 0.115 4.468 4.350 0.006 0.000 0.251 179 T C 1.094 175.800 174.700 0.011 0.000 1.079 179 T CA -0.100 62.000 62.100 -0.001 0.000 1.067 179 T CB 0.460 69.327 68.868 -0.002 0.000 0.948 179 T HN 0.185 nan 8.240 nan 0.000 0.496 180 M N 0.073 119.676 119.600 0.004 0.000 2.899 180 M HA -0.164 4.319 4.480 0.006 0.000 0.195 180 M C -0.317 176.008 176.300 0.043 0.000 0.603 180 M CA 0.478 55.790 55.300 0.019 0.000 0.712 180 M CB -2.856 29.784 32.600 0.067 0.000 2.569 180 M HN 0.558 nan 8.290 nan 0.000 0.406 181 Q N -0.214 119.590 119.800 0.005 0.000 2.337 181 Q HA 0.224 4.567 4.340 0.006 0.000 0.270 181 Q C 0.509 176.450 176.000 -0.098 0.000 1.002 181 Q CA 0.035 55.839 55.803 0.002 0.000 0.888 181 Q CB 1.358 30.094 28.738 -0.004 0.000 1.222 181 Q HN 0.486 nan 8.270 nan 0.000 0.400 182 C N 5.422 124.653 119.300 -0.116 0.000 2.520 182 C HA 0.198 4.661 4.460 0.006 0.000 0.369 182 C C 1.564 176.489 174.990 -0.107 0.000 1.244 182 C CA -0.413 58.471 59.018 -0.223 0.000 1.677 182 C CB -1.516 26.099 27.740 -0.209 0.000 2.324 182 C HN 0.930 nan 8.230 nan 0.000 0.557 183 I N 4.406 124.906 120.570 -0.117 0.000 2.286 183 I HA -0.003 4.170 4.170 0.006 0.000 0.245 183 I C 1.260 177.322 176.117 -0.091 0.000 1.104 183 I CA 1.190 62.443 61.300 -0.078 0.000 1.397 183 I CB -0.309 37.652 38.000 -0.065 0.000 1.072 183 I HN 0.760 nan 8.210 nan 0.000 0.417 184 K N 0.375 120.693 120.400 -0.136 0.000 2.658 184 K HA 0.343 4.666 4.320 0.006 0.000 0.293 184 K C -1.289 175.145 176.600 -0.278 0.000 1.026 184 K CA -0.867 55.288 56.287 -0.219 0.000 0.871 184 K CB 1.787 34.095 32.500 -0.319 0.000 1.524 184 K HN 0.071 nan 8.250 nan 0.000 0.400 185 H N -0.967 117.796 119.070 -0.512 0.000 2.980 185 H HA 0.479 5.038 4.556 0.006 0.000 0.367 185 H C -1.718 173.146 175.328 -0.775 0.000 1.206 185 H CA -0.766 54.965 56.048 -0.528 0.000 1.126 185 H CB 1.319 30.933 29.762 -0.246 0.000 1.838 185 H HN 0.597 nan 8.280 nan 0.000 0.552 186 Y N 0.882 121.037 120.300 -0.242 0.000 2.350 186 Y HA 0.417 4.970 4.550 0.005 0.000 0.338 186 Y C 0.319 176.092 175.900 -0.211 0.000 0.961 186 Y CA -0.932 56.907 58.100 -0.436 0.000 1.100 186 Y CB 2.227 40.021 38.460 -1.110 0.000 1.179 186 Y HN 0.644 nan 8.280 nan 0.000 0.454 187 V N -0.319 119.651 119.914 0.093 0.000 2.975 187 V HA 1.050 5.173 4.120 0.006 0.000 0.318 187 V C 0.331 176.591 176.094 0.277 0.000 1.077 187 V CA 0.151 62.554 62.300 0.172 0.000 1.000 187 V CB 1.428 33.346 31.823 0.158 0.000 1.066 187 V HN 0.982 nan 8.190 nan 0.000 0.452 188 G N -0.221 108.725 108.800 0.243 0.000 4.203 188 G HA2 -0.016 3.948 3.960 0.006 0.000 0.197 188 G HA3 -0.016 3.948 3.960 0.006 0.000 0.197 188 G C 0.144 175.117 174.900 0.121 0.000 1.112 188 G CA -0.237 44.978 45.100 0.191 0.000 0.856 188 G HN 0.871 nan 8.290 nan 0.000 0.317 189 H N 1.357 120.553 119.070 0.210 0.000 3.064 189 H HA 0.236 4.795 4.556 0.006 0.000 0.329 189 H C 1.719 177.094 175.328 0.079 0.000 1.020 189 H CA 1.215 57.344 56.048 0.135 0.000 1.402 189 H CB 1.337 31.191 29.762 0.153 0.000 1.379 189 H HN 0.338 nan 8.280 nan 0.000 0.594 190 G N 2.340 111.256 108.800 0.193 0.000 2.848 190 G HA2 -0.096 3.868 3.960 0.006 0.000 0.208 190 G HA3 -0.096 3.868 3.960 0.006 0.000 0.208 190 G C 0.669 175.612 174.900 0.070 0.000 1.152 190 G CA 0.261 45.416 45.100 0.091 0.000 0.789 190 G HN 0.576 nan 8.290 nan 0.000 0.531 191 N N -1.988 116.768 118.700 0.093 0.000 3.439 191 N HA 0.247 4.990 4.740 0.006 0.000 0.285 191 N C -0.750 174.782 175.510 0.037 0.000 1.386 191 N CA 0.014 53.096 53.050 0.052 0.000 0.824 191 N CB 0.069 38.580 38.487 0.040 0.000 1.632 191 N HN 0.115 nan 8.380 nan 0.000 0.421 192 A N 0.977 123.812 122.820 0.024 0.000 2.584 192 A HA 0.223 4.547 4.320 0.006 0.000 0.239 192 A C 0.297 177.883 177.584 0.003 0.000 1.043 192 A CA 0.509 52.552 52.037 0.010 0.000 0.756 192 A CB -0.777 18.298 19.000 0.124 0.000 0.963 192 A HN 0.409 nan 8.150 nan 0.000 0.511 193 I N 3.116 123.675 120.570 -0.019 0.000 2.325 193 I HA 0.110 4.283 4.170 0.006 0.000 0.291 193 I C 0.757 176.967 176.117 0.156 0.000 1.019 193 I CA -0.369 60.923 61.300 -0.014 0.000 1.302 193 I CB 1.023 39.016 38.000 -0.013 0.000 1.401 193 I HN 0.703 nan 8.210 nan 0.000 0.485 194 N N 4.306 123.105 118.700 0.164 0.000 2.395 194 N HA 0.040 4.783 4.740 0.006 0.000 0.175 194 N C 0.189 175.854 175.510 0.259 0.000 1.029 194 N CA 0.602 53.833 53.050 0.302 0.000 0.897 194 N CB 0.480 39.118 38.487 0.251 0.000 0.991 194 N HN 0.653 nan 8.380 nan 0.000 0.441 195 E N -0.376 119.898 120.200 0.124 0.000 2.392 195 E HA 0.459 4.812 4.350 0.006 0.000 0.279 195 E C -1.682 174.945 176.600 0.045 0.000 0.964 195 E CA -0.472 55.976 56.400 0.081 0.000 0.777 195 E CB 1.598 31.311 29.700 0.021 0.000 1.249 195 E HN -0.127 nan 8.360 nan 0.000 0.449 196 L N 2.528 123.773 121.223 0.036 0.000 2.362 196 L HA 0.660 5.004 4.340 0.006 0.000 0.271 196 L C -0.651 176.223 176.870 0.007 0.000 1.002 196 L CA -0.988 53.845 54.840 -0.011 0.000 0.818 196 L CB 1.780 43.805 42.059 -0.057 0.000 1.298 196 L HN 0.300 nan 8.230 nan 0.000 0.420 197 K N 2.171 122.564 120.400 -0.011 0.000 2.498 197 K HA 0.542 4.865 4.320 0.006 0.000 0.254 197 K C -1.386 175.283 176.600 0.115 0.000 0.933 197 K CA -0.543 55.824 56.287 0.134 0.000 0.806 197 K CB 2.624 35.256 32.500 0.220 0.000 1.301 197 K HN 0.197 nan 8.250 nan 0.000 0.432 198 F N 1.149 121.282 119.950 0.304 0.000 2.397 198 F HA 0.224 4.755 4.527 0.005 0.000 0.331 198 F C 1.389 177.208 175.800 0.031 0.000 1.090 198 F CA -0.496 57.642 58.000 0.230 0.000 1.065 198 F CB 0.765 39.860 39.000 0.159 0.000 1.184 198 F HN 0.396 nan 8.300 nan 0.000 0.499 199 H N 5.312 124.223 119.070 -0.264 0.000 3.064 199 H HA -0.002 4.557 4.556 0.006 0.000 0.329 199 H C -1.584 173.582 175.328 -0.270 0.000 1.020 199 H CA -0.695 54.827 56.048 -0.876 0.000 1.402 199 H CB 1.377 30.838 29.762 -0.502 0.000 1.379 199 H HN 0.327 nan 8.280 nan 0.000 0.594 200 P HA -0.034 nan 4.420 nan 0.000 0.229 200 P C 0.748 178.116 177.300 0.114 0.000 1.160 200 P CA 1.057 64.135 63.100 -0.037 0.000 0.777 200 P CB 0.430 32.060 31.700 -0.116 0.000 0.814 201 R N -1.298 119.366 120.500 0.273 0.000 2.419 201 R HA 0.158 4.502 4.340 0.006 0.000 0.235 201 R C 0.077 176.497 176.300 0.202 0.000 0.899 201 R CA -0.004 56.253 56.100 0.262 0.000 1.048 201 R CB 0.521 30.957 30.300 0.227 0.000 1.182 201 R HN 0.058 nan 8.270 nan 0.000 0.544 202 D N 1.325 121.843 120.400 0.196 0.000 2.469 202 D HA 0.160 4.803 4.640 0.006 0.000 0.251 202 D C -1.910 174.388 176.300 -0.003 0.000 1.173 202 D CA -2.263 51.716 54.000 -0.035 0.000 0.882 202 D CB 2.050 42.676 40.800 -0.291 0.000 1.129 202 D HN -0.150 nan 8.370 nan 0.000 0.549 203 P HA -0.041 nan 4.420 nan 0.000 0.230 203 P C 0.559 177.748 177.300 -0.184 0.000 1.158 203 P CA 0.420 63.304 63.100 -0.359 0.000 0.769 203 P CB 0.591 31.698 31.700 -0.988 0.000 0.807 204 N N -0.258 118.437 118.700 -0.008 0.000 2.424 204 N HA 0.058 4.801 4.740 0.006 0.000 0.178 204 N C 0.696 176.310 175.510 0.173 0.000 1.060 204 N CA 0.348 53.450 53.050 0.087 0.000 0.901 204 N CB 0.114 38.647 38.487 0.077 0.000 0.979 204 N HN 0.281 nan 8.380 nan 0.000 0.451 205 L N 2.009 123.349 121.223 0.196 0.000 2.268 205 L HA 0.294 4.637 4.340 0.006 0.000 0.289 205 L C -0.609 176.414 176.870 0.255 0.000 1.064 205 L CA -0.612 54.335 54.840 0.179 0.000 0.824 205 L CB 0.887 42.999 42.059 0.089 0.000 1.202 205 L HN -0.069 nan 8.230 nan 0.000 0.433 206 L N 5.280 126.579 121.223 0.127 0.000 2.305 206 L HA 0.523 4.866 4.340 0.006 0.000 0.284 206 L C -0.878 176.053 176.870 0.101 0.000 1.013 206 L CA -0.402 54.347 54.840 -0.151 0.000 0.819 206 L CB 1.656 43.505 42.059 -0.352 0.000 1.227 206 L HN 0.422 nan 8.230 nan 0.000 0.417 207 L N 5.155 126.429 121.223 0.085 0.000 2.282 207 L HA 0.715 5.058 4.340 0.006 0.000 0.288 207 L C -0.289 176.632 176.870 0.086 0.000 1.033 207 L CA 0.231 55.136 54.840 0.107 0.000 0.807 207 L CB 1.477 43.507 42.059 -0.048 0.000 1.209 207 L HN 0.817 nan 8.230 nan 0.000 0.423 208 S N 4.580 120.407 115.700 0.212 0.000 2.482 208 S HA 0.820 5.293 4.470 0.006 0.000 0.303 208 S C -0.498 174.180 174.600 0.129 0.000 1.091 208 S CA -0.481 57.844 58.200 0.208 0.000 1.057 208 S CB 1.645 65.105 63.200 0.434 0.000 1.031 208 S HN 0.909 nan 8.310 nan 0.000 0.485 209 V N -0.013 119.898 119.914 -0.005 0.000 2.555 209 V HA 0.925 5.049 4.120 0.006 0.000 0.302 209 V C -0.217 175.778 176.094 -0.166 0.000 1.038 209 V CA -0.384 61.880 62.300 -0.060 0.000 0.887 209 V CB 1.208 33.008 31.823 -0.040 0.000 0.991 209 V HN 1.031 nan 8.190 nan 0.000 0.434 210 S N 2.670 118.250 115.700 -0.200 0.000 2.671 210 S HA 0.476 4.949 4.470 0.006 0.000 0.299 210 S C 0.625 175.197 174.600 -0.047 0.000 1.116 210 S CA -0.352 57.710 58.200 -0.230 0.000 0.912 210 S CB 2.098 65.007 63.200 -0.486 0.000 1.130 210 S HN 1.084 nan 8.310 nan 0.000 0.501 211 K N 0.433 120.832 120.400 -0.002 0.000 2.439 211 K HA -0.046 4.278 4.320 0.006 0.000 0.197 211 K C 0.486 177.165 176.600 0.131 0.000 1.041 211 K CA 1.607 57.927 56.287 0.054 0.000 0.970 211 K CB -0.234 32.303 32.500 0.063 0.000 0.773 211 K HN 0.681 nan 8.250 nan 0.000 0.479 212 D N -0.902 119.554 120.400 0.093 0.000 2.319 212 D HA -0.102 4.542 4.640 0.006 0.000 0.230 212 D C -0.275 176.082 176.300 0.094 0.000 1.094 212 D CA 0.283 54.300 54.000 0.029 0.000 0.856 212 D CB -0.453 40.370 40.800 0.037 0.000 0.915 212 D HN 0.506 nan 8.370 nan 0.000 0.517 213 H N -2.725 116.357 119.070 0.021 0.000 3.628 213 H HA -0.113 4.447 4.556 0.006 0.000 0.173 213 H C 0.179 175.570 175.328 0.105 0.000 0.941 213 H CA 0.180 56.259 56.048 0.052 0.000 1.224 213 H CB -1.486 28.308 29.762 0.053 0.000 0.992 213 H HN 0.404 nan 8.280 nan 0.000 0.383 214 A N 0.927 123.873 122.820 0.210 0.000 2.354 214 A HA 0.709 5.033 4.320 0.006 0.000 0.321 214 A C -0.432 177.257 177.584 0.175 0.000 1.125 214 A CA -0.632 51.513 52.037 0.180 0.000 0.799 214 A CB 1.408 20.498 19.000 0.150 0.000 1.293 214 A HN 0.093 nan 8.150 nan 0.000 0.452 215 L N 0.728 122.022 121.223 0.118 0.000 2.331 215 L HA 0.680 5.024 4.340 0.006 0.000 0.275 215 L C 0.437 177.419 176.870 0.187 0.000 1.022 215 L CA -0.036 54.882 54.840 0.130 0.000 0.812 215 L CB 1.533 43.553 42.059 -0.066 0.000 1.257 215 L HN 0.751 nan 8.230 nan 0.000 0.435 216 R N 1.666 122.282 120.500 0.194 0.000 2.686 216 R HA 0.710 5.053 4.340 0.006 0.000 0.283 216 R C -1.634 174.624 176.300 -0.069 0.000 0.978 216 R CA -1.035 55.006 56.100 -0.099 0.000 0.897 216 R CB 2.421 32.452 30.300 -0.448 0.000 1.192 216 R HN 0.316 nan 8.270 nan 0.000 0.457 217 L N 2.554 123.664 121.223 -0.188 0.000 2.313 217 L HA 0.527 4.871 4.340 0.006 0.000 0.283 217 L C -1.710 174.985 176.870 -0.291 0.000 1.013 217 L CA -0.392 54.422 54.840 -0.043 0.000 0.816 217 L CB 0.877 43.046 42.059 0.183 0.000 1.236 217 L HN 0.536 nan 8.230 nan 0.000 0.419 218 W N 3.669 124.899 121.300 -0.116 0.000 2.666 218 W HA 0.468 5.132 4.660 0.005 0.000 0.334 218 W C 0.052 176.427 176.519 -0.241 0.000 1.051 218 W CA -0.525 56.664 57.345 -0.259 0.000 1.224 218 W CB 1.095 30.285 29.460 -0.451 0.000 1.405 218 W HN 0.457 nan 8.180 nan 0.000 0.513 219 N N 4.000 122.654 118.700 -0.077 0.000 2.527 219 N HA 0.130 4.873 4.740 0.006 0.000 0.236 219 N C 0.243 175.679 175.510 -0.124 0.000 0.999 219 N CA -0.377 52.565 53.050 -0.180 0.000 0.935 219 N CB 0.633 38.873 38.487 -0.411 0.000 1.132 219 N HN 0.623 nan 8.380 nan 0.000 0.511 220 I N 0.919 121.468 120.570 -0.036 0.000 3.680 220 I HA 0.120 4.293 4.170 0.006 0.000 0.306 220 I C 1.384 177.545 176.117 0.073 0.000 1.260 220 I CA 0.173 61.512 61.300 0.064 0.000 1.201 220 I CB 0.253 38.346 38.000 0.154 0.000 1.009 220 I HN 0.364 nan 8.210 nan 0.000 0.467 221 Q N 2.116 121.909 119.800 -0.011 0.000 2.200 221 Q HA -0.042 4.301 4.340 0.006 0.000 0.197 221 Q C 1.928 177.926 176.000 -0.003 0.000 0.953 221 Q CA 2.163 57.970 55.803 0.007 0.000 0.851 221 Q CB -0.119 28.642 28.738 0.037 0.000 0.938 221 Q HN 0.576 nan 8.270 nan 0.000 0.488 222 T N -2.531 111.976 114.554 -0.078 0.000 3.105 222 T HA 0.204 4.557 4.350 0.006 0.000 0.253 222 T C -0.428 174.278 174.700 0.010 0.000 1.047 222 T CA 0.212 62.286 62.100 -0.043 0.000 0.944 222 T CB 0.014 68.822 68.868 -0.101 0.000 1.016 222 T HN 0.306 nan 8.240 nan 0.000 0.544 223 D N 2.113 122.545 120.400 0.055 0.000 2.723 223 D HA -0.125 4.519 4.640 0.006 0.000 0.236 223 D C -0.081 176.307 176.300 0.146 0.000 1.138 223 D CA 1.519 55.651 54.000 0.220 0.000 0.676 223 D CB -1.896 39.049 40.800 0.241 0.000 1.069 223 D HN 0.778 nan 8.370 nan 0.000 0.430 224 T N -2.228 112.290 114.554 -0.060 0.000 2.855 224 T HA 0.556 4.910 4.350 0.006 0.000 0.281 224 T C 0.093 174.697 174.700 -0.161 0.000 1.007 224 T CA -1.139 60.825 62.100 -0.227 0.000 1.009 224 T CB 2.571 70.957 68.868 -0.804 0.000 0.983 224 T HN 0.074 nan 8.240 nan 0.000 0.455 225 L N 4.470 125.599 121.223 -0.157 0.000 2.295 225 L HA 0.343 4.687 4.340 0.006 0.000 0.288 225 L C 0.978 177.714 176.870 -0.224 0.000 1.079 225 L CA -0.009 54.560 54.840 -0.451 0.000 0.830 225 L CB 0.058 41.717 42.059 -0.667 0.000 1.200 225 L HN 0.702 nan 8.230 nan 0.000 0.438 226 V N 4.531 124.300 119.914 -0.241 0.000 2.453 226 V HA 0.241 4.364 4.120 0.006 0.000 0.247 226 V C 1.014 177.011 176.094 -0.162 0.000 1.048 226 V CA 1.180 63.452 62.300 -0.045 0.000 1.049 226 V CB -1.044 30.743 31.823 -0.060 0.000 0.672 226 V HN 0.917 nan 8.190 nan 0.000 0.457 227 A N -0.800 121.800 122.820 -0.367 0.000 2.599 227 A HA 0.726 5.049 4.320 0.006 0.000 0.294 227 A C -1.430 175.745 177.584 -0.681 0.000 1.055 227 A CA -0.534 51.169 52.037 -0.558 0.000 0.683 227 A CB 1.090 19.649 19.000 -0.734 0.000 1.278 227 A HN 0.132 nan 8.150 nan 0.000 0.412 228 I N 1.188 121.351 120.570 -0.679 0.000 2.362 228 I HA 0.453 4.626 4.170 0.006 0.000 0.289 228 I C -1.275 174.446 176.117 -0.660 0.000 0.994 228 I CA -0.236 60.747 61.300 -0.529 0.000 1.158 228 I CB 1.361 39.162 38.000 -0.332 0.000 1.315 228 I HN 0.503 nan 8.210 nan 0.000 0.451 229 F N 5.002 124.722 119.950 -0.384 0.000 2.334 229 F HA 0.717 5.248 4.527 0.006 0.000 0.367 229 F C 0.883 176.409 175.800 -0.456 0.000 1.115 229 F CA -0.233 57.371 58.000 -0.660 0.000 1.116 229 F CB 1.230 39.393 39.000 -1.395 0.000 1.230 229 F HN 0.580 nan 8.300 nan 0.000 0.484 230 G N 0.688 109.499 108.800 0.018 0.000 2.899 230 G HA2 0.592 4.555 3.960 0.006 0.000 0.137 230 G HA3 0.592 4.555 3.960 0.006 0.000 0.137 230 G C -0.160 174.830 174.900 0.151 0.000 1.198 230 G CA -0.057 45.132 45.100 0.147 0.000 1.126 230 G HN 1.067 nan 8.290 nan 0.000 0.589 231 G N -1.971 106.749 108.800 -0.133 0.000 2.829 231 G HA2 0.092 4.055 3.960 0.006 0.000 0.628 231 G HA3 0.092 4.055 3.960 0.006 0.000 0.628 231 G C 0.950 175.701 174.900 -0.249 0.000 1.412 231 G CA 0.269 45.036 45.100 -0.555 0.000 0.864 231 G HN 1.462 nan 8.290 nan 0.000 0.544 232 V N 0.477 120.224 119.914 -0.278 0.000 2.392 232 V HA -0.125 3.998 4.120 0.006 0.000 0.249 232 V C 2.538 178.577 176.094 -0.091 0.000 1.059 232 V CA 2.873 65.093 62.300 -0.134 0.000 1.051 232 V CB -0.334 31.423 31.823 -0.109 0.000 0.658 232 V HN 0.700 nan 8.190 nan 0.000 0.455 233 E N 0.067 120.186 120.200 -0.135 0.000 2.478 233 E HA 0.118 4.472 4.350 0.006 0.000 0.194 233 E C 1.237 177.801 176.600 -0.059 0.000 1.045 233 E CA 0.532 56.888 56.400 -0.073 0.000 0.868 233 E CB -0.200 29.506 29.700 0.011 0.000 0.885 233 E HN 0.611 nan 8.360 nan 0.000 0.505 234 G N 0.217 109.039 108.800 0.036 0.000 2.489 234 G HA2 0.007 3.970 3.960 0.006 0.000 0.271 234 G HA3 0.007 3.970 3.960 0.006 0.000 0.271 234 G C -0.014 174.912 174.900 0.043 0.000 1.427 234 G CA -0.515 44.720 45.100 0.225 0.000 1.057 234 G HN 0.141 nan 8.290 nan 0.000 0.532 235 H N -0.234 118.969 119.070 0.220 0.000 2.928 235 H HA 0.102 4.661 4.556 0.006 0.000 0.338 235 H C 0.793 176.112 175.328 -0.016 0.000 1.047 235 H CA 0.612 56.704 56.048 0.073 0.000 1.435 235 H CB 1.000 30.802 29.762 0.066 0.000 1.428 235 H HN 0.365 nan 8.280 nan 0.000 0.590 236 R N 1.376 121.873 120.500 -0.006 0.000 2.426 236 R HA 0.105 4.448 4.340 0.006 0.000 0.263 236 R C -0.165 175.840 176.300 -0.493 0.000 0.961 236 R CA 0.005 56.030 56.100 -0.125 0.000 1.086 236 R CB 0.540 30.800 30.300 -0.066 0.000 1.186 236 R HN 0.548 nan 8.270 nan 0.000 0.537 237 D N -0.113 119.866 120.400 -0.701 0.000 2.851 237 D HA 0.060 4.703 4.640 0.006 0.000 0.339 237 D C -1.091 174.857 176.300 -0.587 0.000 1.347 237 D CA -0.687 52.796 54.000 -0.861 0.000 0.888 237 D CB 0.989 41.541 40.800 -0.414 0.000 1.431 237 D HN -0.102 nan 8.370 nan 0.000 0.509 238 E N 0.435 120.414 120.200 -0.369 0.000 2.529 238 E HA 0.182 4.535 4.350 0.006 0.000 0.259 238 E C -0.182 176.253 176.600 -0.274 0.000 0.966 238 E CA 0.111 56.384 56.400 -0.213 0.000 0.937 238 E CB 0.804 30.359 29.700 -0.242 0.000 0.923 238 E HN 0.092 nan 8.360 nan 0.000 0.468 239 V N 5.377 125.171 119.914 -0.200 0.000 2.488 239 V HA 0.006 4.129 4.120 0.006 0.000 0.277 239 V C 1.146 177.139 176.094 -0.169 0.000 1.046 239 V CA 0.095 62.222 62.300 -0.288 0.000 0.986 239 V CB 0.687 32.391 31.823 -0.199 0.000 0.989 239 V HN 0.668 nan 8.190 nan 0.000 0.475 240 L N 2.840 123.959 121.223 -0.173 0.000 2.537 240 L HA 0.318 4.662 4.340 0.006 0.000 0.224 240 L C 0.949 177.778 176.870 -0.068 0.000 1.065 240 L CA 0.657 55.456 54.840 -0.069 0.000 0.860 240 L CB 0.706 42.725 42.059 -0.067 0.000 1.086 240 L HN 0.723 nan 8.230 nan 0.000 0.482 241 S N -1.044 114.603 115.700 -0.089 0.000 2.570 241 S HA 0.842 5.315 4.470 0.006 0.000 0.270 241 S C -1.709 172.869 174.600 -0.036 0.000 1.149 241 S CA -0.066 58.089 58.200 -0.075 0.000 0.837 241 S CB 2.025 65.157 63.200 -0.113 0.000 1.124 241 S HN 0.123 nan 8.310 nan 0.000 0.465 242 A N 1.813 124.619 122.820 -0.023 0.000 2.612 242 A HA 0.763 5.086 4.320 0.006 0.000 0.293 242 A C -2.015 175.583 177.584 0.024 0.000 1.075 242 A CA -0.509 51.531 52.037 0.005 0.000 0.680 242 A CB 1.871 20.849 19.000 -0.037 0.000 1.279 242 A HN 0.741 nan 8.150 nan 0.000 0.411 243 D N -0.633 119.820 120.400 0.087 0.000 2.990 243 D HA 0.540 5.184 4.640 0.006 0.000 0.227 243 D C -1.540 174.956 176.300 0.327 0.000 1.249 243 D CA -0.093 54.036 54.000 0.215 0.000 0.891 243 D CB 0.807 41.783 40.800 0.292 0.000 1.647 243 D HN 0.368 nan 8.370 nan 0.000 0.530 244 Y N 1.965 122.390 120.300 0.208 0.000 2.480 244 Y HA 0.136 4.689 4.550 0.005 0.000 0.338 244 Y C 1.398 177.238 175.900 -0.099 0.000 1.220 244 Y CA -0.084 58.041 58.100 0.042 0.000 1.430 244 Y CB 0.472 38.883 38.460 -0.082 0.000 1.311 244 Y HN 0.380 nan 8.280 nan 0.000 0.575 245 D N 1.417 121.520 120.400 -0.495 0.000 2.393 245 D HA -0.070 4.573 4.640 0.006 0.000 0.246 245 D C 1.132 177.242 176.300 -0.316 0.000 1.275 245 D CA -0.410 53.090 54.000 -0.833 0.000 0.979 245 D CB 0.552 40.537 40.800 -1.359 0.000 1.101 245 D HN 0.498 nan 8.370 nan 0.000 0.505 246 L N -0.610 120.462 121.223 -0.253 0.000 2.012 246 L HA -0.150 4.193 4.340 0.006 0.000 0.210 246 L C 1.899 178.684 176.870 -0.142 0.000 1.073 246 L CA 1.708 56.464 54.840 -0.139 0.000 0.748 246 L CB -0.747 41.254 42.059 -0.097 0.000 0.891 246 L HN 0.450 nan 8.230 nan 0.000 0.431 247 L N -0.199 120.930 121.223 -0.157 0.000 2.592 247 L HA 0.362 4.706 4.340 0.006 0.000 0.227 247 L C 1.477 178.259 176.870 -0.147 0.000 1.127 247 L CA 0.764 55.541 54.840 -0.105 0.000 0.884 247 L CB -0.737 41.283 42.059 -0.066 0.000 1.065 247 L HN 0.397 nan 8.230 nan 0.000 0.457 248 G N -0.170 108.468 108.800 -0.269 0.000 2.198 248 G HA2 -0.306 3.658 3.960 0.006 0.000 0.257 248 G HA3 -0.306 3.658 3.960 0.006 0.000 0.257 248 G C 0.880 175.775 174.900 -0.008 0.000 1.042 248 G CA 0.574 45.434 45.100 -0.401 0.000 0.791 248 G HN 0.460 nan 8.290 nan 0.000 0.502 249 E N -0.485 119.695 120.200 -0.033 0.000 2.340 249 E HA 0.099 4.453 4.350 0.006 0.000 0.194 249 E C 1.254 177.877 176.600 0.039 0.000 0.996 249 E CA 1.121 57.539 56.400 0.030 0.000 0.869 249 E CB 0.171 29.857 29.700 -0.024 0.000 0.835 249 E HN 0.809 nan 8.360 nan 0.000 0.493 250 K N 0.159 120.536 120.400 -0.037 0.000 2.536 250 K HA 0.555 4.878 4.320 0.006 0.000 0.269 250 K C -1.087 175.548 176.600 0.059 0.000 0.965 250 K CA -0.715 55.585 56.287 0.020 0.000 0.860 250 K CB 1.919 34.411 32.500 -0.013 0.000 1.423 250 K HN -0.172 nan 8.250 nan 0.000 0.438 251 I N 1.439 122.113 120.570 0.173 0.000 2.474 251 I HA 0.364 4.537 4.170 0.006 0.000 0.294 251 I C -1.010 175.374 176.117 0.445 0.000 1.005 251 I CA -1.123 60.294 61.300 0.195 0.000 1.113 251 I CB 2.097 40.025 38.000 -0.120 0.000 1.289 251 I HN 0.616 nan 8.210 nan 0.000 0.436 252 M N 6.067 125.964 119.600 0.494 0.000 2.243 252 M HA 0.442 4.925 4.480 0.006 0.000 0.324 252 M C -0.484 175.949 176.300 0.221 0.000 1.031 252 M CA -0.111 55.360 55.300 0.285 0.000 0.949 252 M CB 1.467 34.013 32.600 -0.091 0.000 1.615 252 M HN 0.606 nan 8.290 nan 0.000 0.430 253 S N 3.972 119.862 115.700 0.317 0.000 2.607 253 S HA 0.972 5.445 4.470 0.006 0.000 0.303 253 S C -0.559 174.223 174.600 0.303 0.000 1.086 253 S CA -0.638 57.743 58.200 0.302 0.000 0.995 253 S CB 1.207 64.690 63.200 0.471 0.000 1.084 253 S HN 1.179 nan 8.310 nan 0.000 0.507 254 C N -0.679 118.685 119.300 0.107 0.000 3.173 254 C HA 1.068 5.531 4.460 0.006 0.000 0.310 254 C C 0.409 175.275 174.990 -0.207 0.000 1.306 254 C CA 0.158 59.211 59.018 0.058 0.000 1.426 254 C CB 0.844 28.637 27.740 0.089 0.000 1.800 254 C HN 1.474 nan 8.230 nan 0.000 0.470 255 G N 0.377 109.063 108.800 -0.190 0.000 2.578 255 G HA2 0.429 4.393 3.960 0.006 0.000 0.302 255 G HA3 0.429 4.393 3.960 0.006 0.000 0.302 255 G C -0.099 174.678 174.900 -0.204 0.000 1.243 255 G CA -0.432 44.499 45.100 -0.282 0.000 0.843 255 G HN 0.737 nan 8.290 nan 0.000 0.486 256 M N 0.968 120.347 119.600 -0.369 0.000 2.476 256 M HA 0.038 4.521 4.480 0.006 0.000 0.262 256 M C 1.645 177.923 176.300 -0.037 0.000 1.079 256 M CA 1.394 56.400 55.300 -0.489 0.000 1.104 256 M CB -0.187 31.836 32.600 -0.962 0.000 1.409 256 M HN 0.599 nan 8.290 nan 0.000 0.467 257 D N -1.196 119.186 120.400 -0.030 0.000 2.338 257 D HA -0.129 4.515 4.640 0.006 0.000 0.239 257 D C 0.253 176.613 176.300 0.101 0.000 1.095 257 D CA 0.455 54.453 54.000 -0.004 0.000 0.888 257 D CB -0.982 39.801 40.800 -0.028 0.000 0.899 257 D HN 0.577 nan 8.370 nan 0.000 0.525 258 H N -1.896 117.192 119.070 0.031 0.000 3.641 258 H HA -0.190 4.370 4.556 0.006 0.000 0.193 258 H C -0.035 175.318 175.328 0.041 0.000 1.013 258 H CA 0.629 56.704 56.048 0.045 0.000 1.212 258 H CB -1.824 27.952 29.762 0.024 0.000 1.089 258 H HN 0.420 nan 8.280 nan 0.000 0.339 259 S N 0.849 116.653 115.700 0.174 0.000 2.617 259 S HA 0.669 5.142 4.470 0.006 0.000 0.283 259 S C -0.114 174.605 174.600 0.199 0.000 1.189 259 S CA -1.016 57.251 58.200 0.110 0.000 1.036 259 S CB 2.576 65.789 63.200 0.021 0.000 1.014 259 S HN 0.254 nan 8.310 nan 0.000 0.522 260 L N 2.001 123.307 121.223 0.138 0.000 2.307 260 L HA 0.589 4.932 4.340 0.006 0.000 0.284 260 L C 0.005 176.969 176.870 0.157 0.000 1.023 260 L CA -0.302 54.681 54.840 0.239 0.000 0.810 260 L CB 1.565 43.832 42.059 0.346 0.000 1.231 260 L HN 0.714 nan 8.230 nan 0.000 0.423 261 K N 3.249 123.740 120.400 0.152 0.000 2.371 261 K HA 0.644 4.968 4.320 0.006 0.000 0.251 261 K C -1.498 175.039 176.600 -0.105 0.000 0.934 261 K CA -0.919 55.302 56.287 -0.109 0.000 0.798 261 K CB 2.845 35.090 32.500 -0.424 0.000 1.204 261 K HN 0.224 nan 8.250 nan 0.000 0.427 262 L N 2.354 123.455 121.223 -0.203 0.000 2.317 262 L HA 0.552 4.895 4.340 0.006 0.000 0.281 262 L C -1.910 174.789 176.870 -0.285 0.000 1.024 262 L CA -0.072 54.749 54.840 -0.032 0.000 0.810 262 L CB 0.629 42.816 42.059 0.212 0.000 1.240 262 L HN 0.574 nan 8.230 nan 0.000 0.427 263 W N 5.044 126.406 121.300 0.104 0.000 2.687 263 W HA 0.566 5.229 4.660 0.005 0.000 0.328 263 W C -0.367 176.186 176.519 0.056 0.000 1.012 263 W CA -0.660 56.716 57.345 0.052 0.000 1.262 263 W CB 0.988 30.344 29.460 -0.174 0.000 1.331 263 W HN 0.299 nan 8.180 nan 0.000 0.433 264 R N 3.532 124.211 120.500 0.298 0.000 2.389 264 R HA 0.336 4.679 4.340 0.006 0.000 0.295 264 R C 0.992 177.446 176.300 0.257 0.000 1.075 264 R CA -0.285 55.947 56.100 0.221 0.000 1.005 264 R CB 0.903 31.306 30.300 0.172 0.000 0.987 264 R HN 0.740 nan 8.270 nan 0.000 0.452 265 I N -0.337 120.363 120.570 0.217 0.000 4.009 265 I HA 0.140 4.313 4.170 0.006 0.000 0.331 265 I C 0.444 176.677 176.117 0.194 0.000 1.462 265 I CA -0.391 61.058 61.300 0.249 0.000 1.117 265 I CB 0.148 38.328 38.000 0.299 0.000 1.091 265 I HN 0.457 nan 8.210 nan 0.000 0.410 266 N N 1.417 120.208 118.700 0.151 0.000 2.214 266 N HA 0.028 4.771 4.740 0.006 0.000 0.214 266 N C 0.251 175.822 175.510 0.101 0.000 1.132 266 N CA 0.010 53.129 53.050 0.116 0.000 0.856 266 N CB -0.122 38.416 38.487 0.085 0.000 1.020 266 N HN 0.432 nan 8.380 nan 0.000 0.509 267 S N 0.254 116.024 115.700 0.117 0.000 2.572 267 S HA 0.175 4.649 4.470 0.006 0.000 0.279 267 S C 1.173 175.824 174.600 0.085 0.000 1.341 267 S CA -0.589 57.670 58.200 0.098 0.000 1.043 267 S CB 1.705 64.972 63.200 0.112 0.000 0.887 267 S HN 0.135 nan 8.310 nan 0.000 0.516 268 K N 1.346 121.786 120.400 0.066 0.000 2.071 268 K HA -0.291 4.032 4.320 0.006 0.000 0.217 268 K C 2.388 179.022 176.600 0.057 0.000 1.054 268 K CA 2.185 58.505 56.287 0.056 0.000 0.937 268 K CB -0.362 32.164 32.500 0.043 0.000 0.719 268 K HN 0.725 nan 8.250 nan 0.000 0.454 269 R N 0.406 120.939 120.500 0.056 0.000 2.094 269 R HA -0.175 4.168 4.340 0.006 0.000 0.239 269 R C 2.312 178.646 176.300 0.056 0.000 1.137 269 R CA 1.949 58.076 56.100 0.046 0.000 0.943 269 R CB -0.085 30.241 30.300 0.043 0.000 0.850 269 R HN 0.137 nan 8.270 nan 0.000 0.433 270 M N 0.030 119.683 119.600 0.088 0.000 2.200 270 M HA -0.092 4.391 4.480 0.006 0.000 0.265 270 M C 2.223 178.590 176.300 0.113 0.000 1.066 270 M CA 1.532 56.899 55.300 0.111 0.000 1.127 270 M CB -0.551 32.154 32.600 0.176 0.000 1.379 270 M HN 0.293 nan 8.290 nan 0.000 0.420 271 M N -0.841 118.822 119.600 0.104 0.000 2.229 271 M HA -0.181 4.302 4.480 0.006 0.000 0.264 271 M C 1.768 178.124 176.300 0.093 0.000 1.063 271 M CA 1.307 56.667 55.300 0.099 0.000 1.114 271 M CB -0.757 31.893 32.600 0.084 0.000 1.387 271 M HN 0.255 nan 8.290 nan 0.000 0.420 272 N N 1.031 119.778 118.700 0.079 0.000 2.106 272 N HA -0.094 4.649 4.740 0.006 0.000 0.188 272 N C 1.657 177.223 175.510 0.093 0.000 1.029 272 N CA 1.882 54.976 53.050 0.073 0.000 0.848 272 N CB -0.071 38.445 38.487 0.049 0.000 1.007 272 N HN 0.282 nan 8.380 nan 0.000 0.423 273 A N 0.399 123.270 122.820 0.085 0.000 1.902 273 A HA -0.082 4.241 4.320 0.006 0.000 0.217 273 A C 2.305 179.995 177.584 0.177 0.000 1.181 273 A CA 1.279 53.384 52.037 0.113 0.000 0.623 273 A CB -0.851 18.182 19.000 0.054 0.000 0.818 273 A HN 0.396 nan 8.150 nan 0.000 0.443 274 I N -0.406 120.247 120.570 0.138 0.000 2.226 274 I HA -0.273 3.900 4.170 0.006 0.000 0.245 274 I C 2.547 178.795 176.117 0.218 0.000 1.100 274 I CA 1.836 63.219 61.300 0.138 0.000 1.374 274 I CB -0.196 37.892 38.000 0.148 0.000 1.057 274 I HN 0.352 nan 8.210 nan 0.000 0.413 275 K N 0.786 121.310 120.400 0.207 0.000 2.032 275 K HA -0.225 4.099 4.320 0.006 0.000 0.209 275 K C 2.031 178.766 176.600 0.226 0.000 1.048 275 K CA 1.538 57.955 56.287 0.216 0.000 0.927 275 K CB -0.044 32.535 32.500 0.132 0.000 0.712 275 K HN 0.220 nan 8.250 nan 0.000 0.441 276 E N 0.650 120.979 120.200 0.215 0.000 2.118 276 E HA -0.155 4.199 4.350 0.006 0.000 0.195 276 E C 2.032 178.832 176.600 0.333 0.000 0.992 276 E CA 1.501 58.070 56.400 0.282 0.000 0.804 276 E CB -0.235 29.632 29.700 0.279 0.000 0.741 276 E HN 0.477 nan 8.360 nan 0.000 0.458 277 S N -0.170 115.623 115.700 0.154 0.000 2.399 277 S HA -0.178 4.295 4.470 0.006 0.000 0.231 277 S C 2.028 176.456 174.600 -0.287 0.000 1.022 277 S CA 0.847 58.791 58.200 -0.427 0.000 0.983 277 S CB -0.591 62.290 63.200 -0.532 0.000 0.803 277 S HN 0.292 nan 8.310 nan 0.000 0.480 278 Y N 1.787 122.071 120.300 -0.026 0.000 2.395 278 Y HA 0.083 4.636 4.550 0.005 0.000 0.293 278 Y C 1.867 177.785 175.900 0.029 0.000 1.123 278 Y CA 0.965 59.061 58.100 -0.006 0.000 1.227 278 Y CB 0.039 38.498 38.460 -0.001 0.000 1.012 278 Y HN 0.298 nan 8.280 nan 0.000 0.552 279 D N -1.261 119.265 120.400 0.210 0.000 2.340 279 D HA -0.101 4.543 4.640 0.006 0.000 0.220 279 D C -0.416 175.980 176.300 0.160 0.000 1.039 279 D CA 0.387 54.486 54.000 0.164 0.000 0.866 279 D CB -0.219 40.675 40.800 0.155 0.000 0.913 279 D HN 0.223 nan 8.370 nan 0.000 0.523 280 Y N 2.034 122.349 120.300 0.025 0.000 2.393 280 Y HA 0.237 4.790 4.550 0.006 0.000 0.338 280 Y C -0.172 175.723 175.900 -0.008 0.000 1.029 280 Y CA -0.472 57.639 58.100 0.019 0.000 1.239 280 Y CB 0.379 38.821 38.460 -0.031 0.000 1.170 280 Y HN -0.276 nan 8.280 nan 0.000 0.515 281 N N 8.608 126.979 118.700 -0.548 0.000 2.519 281 N HA 0.300 5.044 4.740 0.006 0.000 0.286 281 N C -2.424 172.696 175.510 -0.651 0.000 1.079 281 N CA -2.358 50.427 53.050 -0.442 0.000 0.878 281 N CB 2.094 40.465 38.487 -0.193 0.000 1.375 281 N HN 0.318 nan 8.380 nan 0.000 0.514 282 P HA -0.039 nan 4.420 nan 0.000 0.222 282 P C 0.347 177.541 177.300 -0.177 0.000 1.147 282 P CA 0.838 63.712 63.100 -0.378 0.000 0.790 282 P CB 0.535 32.202 31.700 -0.055 0.000 0.780 283 N N 0.062 118.674 118.700 -0.147 0.000 2.494 283 N HA -0.027 4.716 4.740 0.006 0.000 0.182 283 N C 1.233 176.695 175.510 -0.079 0.000 1.076 283 N CA 0.765 53.765 53.050 -0.083 0.000 0.908 283 N CB -0.020 38.432 38.487 -0.059 0.000 0.967 283 N HN 0.333 nan 8.380 nan 0.000 0.449 284 K N -0.654 119.677 120.400 -0.114 0.000 2.413 284 K HA 0.158 4.482 4.320 0.006 0.000 0.204 284 K C 0.188 176.744 176.600 -0.073 0.000 1.041 284 K CA 0.042 56.280 56.287 -0.081 0.000 1.082 284 K CB 1.329 33.783 32.500 -0.076 0.000 0.871 284 K HN -0.076 nan 8.250 nan 0.000 0.535 285 T N -1.045 113.454 114.554 -0.091 0.000 2.812 285 T HA 0.283 4.636 4.350 0.006 0.000 0.294 285 T C -0.350 174.347 174.700 -0.004 0.000 1.159 285 T CA -0.522 61.554 62.100 -0.040 0.000 1.008 285 T CB 1.510 70.361 68.868 -0.030 0.000 1.289 285 T HN 0.005 nan 8.240 nan 0.000 0.514 286 N N -0.523 118.197 118.700 0.033 0.000 2.368 286 N HA 0.179 4.922 4.740 0.006 0.000 0.178 286 N C 0.432 175.992 175.510 0.083 0.000 1.076 286 N CA -0.287 52.791 53.050 0.046 0.000 0.889 286 N CB 0.316 38.822 38.487 0.032 0.000 1.040 286 N HN 0.490 nan 8.380 nan 0.000 0.463 287 R N 2.100 122.673 120.500 0.122 0.000 2.594 287 R HA 0.299 4.642 4.340 0.006 0.000 0.272 287 R C -2.531 173.911 176.300 0.237 0.000 1.074 287 R CA -1.329 54.857 56.100 0.144 0.000 1.105 287 R CB -0.386 29.996 30.300 0.136 0.000 1.008 287 R HN -0.086 nan 8.270 nan 0.000 0.472 288 P HA 0.029 nan 4.420 nan 0.000 0.276 288 P C -1.002 176.263 177.300 -0.059 0.000 1.252 288 P CA -0.454 62.707 63.100 0.101 0.000 0.802 288 P CB 0.446 32.158 31.700 0.020 0.000 1.035 289 F N 1.535 121.177 119.950 -0.514 0.000 2.472 289 F HA 0.264 4.795 4.527 0.005 0.000 0.364 289 F C 0.161 175.753 175.800 -0.347 0.000 1.090 289 F CA -0.442 57.140 58.000 -0.697 0.000 1.188 289 F CB -0.094 38.259 39.000 -1.077 0.000 1.105 289 F HN 0.059 nan 8.300 nan 0.000 0.536 290 I N 5.675 125.677 120.570 -0.946 0.000 2.337 290 I HA 0.107 4.280 4.170 0.006 0.000 0.291 290 I C 0.399 176.045 176.117 -0.786 0.000 1.046 290 I CA 0.382 61.282 61.300 -0.666 0.000 1.324 290 I CB 0.608 38.331 38.000 -0.462 0.000 1.409 290 I HN 0.489 nan 8.210 nan 0.000 0.494 291 S N 5.506 120.951 115.700 -0.425 0.000 2.572 291 S HA 0.166 4.640 4.470 0.006 0.000 0.279 291 S C 0.106 174.512 174.600 -0.323 0.000 1.341 291 S CA -0.774 57.236 58.200 -0.316 0.000 1.043 291 S CB 0.428 63.457 63.200 -0.285 0.000 0.887 291 S HN 0.418 nan 8.310 nan 0.000 0.516 292 Q N 1.710 121.326 119.800 -0.308 0.000 2.327 292 Q HA 0.269 4.612 4.340 0.006 0.000 0.254 292 Q C -0.723 175.043 176.000 -0.390 0.000 0.952 292 Q CA 0.056 55.670 55.803 -0.314 0.000 0.884 292 Q CB 0.482 29.046 28.738 -0.290 0.000 1.224 292 Q HN 0.310 nan 8.270 nan 0.000 0.422 293 K N 2.362 122.535 120.400 -0.378 0.000 2.347 293 K HA 0.380 4.703 4.320 0.006 0.000 0.262 293 K C -0.520 175.762 176.600 -0.529 0.000 1.052 293 K CA -0.154 55.831 56.287 -0.504 0.000 0.946 293 K CB 0.759 32.932 32.500 -0.545 0.000 1.220 293 K HN 0.388 nan 8.250 nan 0.000 0.450 294 I N 4.002 124.304 120.570 -0.447 0.000 2.291 294 I HA 0.148 4.321 4.170 0.006 0.000 0.290 294 I C 0.533 176.683 176.117 0.055 0.000 1.050 294 I CA -0.063 61.147 61.300 -0.149 0.000 1.245 294 I CB 0.510 38.474 38.000 -0.060 0.000 1.405 294 I HN 0.728 nan 8.210 nan 0.000 0.478 295 H N 4.786 123.867 119.070 0.017 0.000 2.652 295 H HA 0.292 4.851 4.556 0.005 0.000 0.274 295 H C -0.786 174.226 175.328 -0.526 0.000 1.021 295 H CA 0.077 55.967 56.048 -0.264 0.000 1.187 295 H CB 0.572 30.020 29.762 -0.525 0.000 1.505 295 H HN 0.338 nan 8.280 nan 0.000 0.530 296 F N 1.359 121.554 119.950 0.407 0.000 2.539 296 F HA 0.330 4.860 4.527 0.005 0.000 0.328 296 F C -2.449 173.371 175.800 0.033 0.000 1.148 296 F CA -3.048 55.058 58.000 0.177 0.000 0.940 296 F CB 1.382 40.446 39.000 0.106 0.000 1.194 296 F HN -0.124 nan 8.300 nan 0.000 0.438 297 P HA 0.134 nan 4.420 nan 0.000 0.272 297 P C 0.128 177.310 177.300 -0.197 0.000 1.230 297 P CA -0.172 62.498 63.100 -0.717 0.000 0.788 297 P CB 1.095 32.185 31.700 -1.016 0.000 0.949 298 D N -0.116 120.215 120.400 -0.115 0.000 2.340 298 D HA 0.109 4.752 4.640 0.006 0.000 0.220 298 D C -0.064 176.317 176.300 0.135 0.000 1.039 298 D CA 0.947 54.978 54.000 0.051 0.000 0.866 298 D CB 0.130 40.995 40.800 0.109 0.000 0.913 298 D HN 0.266 nan 8.370 nan 0.000 0.523 299 F N 0.042 119.920 119.950 -0.120 0.000 2.725 299 F HA 0.298 4.828 4.527 0.005 0.000 0.311 299 F C -1.823 173.899 175.800 -0.130 0.000 1.121 299 F CA -0.773 57.184 58.000 -0.072 0.000 0.978 299 F CB 1.565 40.570 39.000 0.007 0.000 1.274 299 F HN -0.361 nan 8.300 nan 0.000 0.440 300 S N 2.821 117.831 115.700 -1.150 0.000 2.536 300 S HA 0.758 5.232 4.470 0.006 0.000 0.271 300 S C -1.603 172.385 174.600 -1.020 0.000 1.134 300 S CA -0.169 57.532 58.200 -0.832 0.000 0.897 300 S CB 1.885 64.798 63.200 -0.479 0.000 1.094 300 S HN 1.039 nan 8.310 nan 0.000 0.473 301 T N 2.499 116.728 114.554 -0.542 0.000 2.956 301 T HA 0.532 4.885 4.350 0.006 0.000 0.312 301 T C -0.449 174.116 174.700 -0.224 0.000 1.151 301 T CA -0.507 61.374 62.100 -0.365 0.000 1.024 301 T CB 1.306 70.026 68.868 -0.247 0.000 1.140 301 T HN 0.639 nan 8.240 nan 0.000 0.473 302 R N 2.057 122.446 120.500 -0.185 0.000 2.577 302 R HA 0.220 4.563 4.340 0.006 0.000 0.344 302 R C 0.071 176.294 176.300 -0.128 0.000 1.037 302 R CA -0.214 55.821 56.100 -0.109 0.000 1.102 302 R CB 0.456 30.709 30.300 -0.078 0.000 1.313 302 R HN 0.521 nan 8.270 nan 0.000 0.561 303 D N 0.355 120.628 120.400 -0.211 0.000 2.349 303 D HA 0.071 4.714 4.640 0.006 0.000 0.214 303 D C 1.398 177.498 176.300 -0.332 0.000 1.063 303 D CA 0.403 54.270 54.000 -0.223 0.000 0.847 303 D CB 0.685 41.367 40.800 -0.197 0.000 0.933 303 D HN 0.129 nan 8.370 nan 0.000 0.513 304 I N 0.011 120.295 120.570 -0.476 0.000 2.556 304 I HA -0.002 4.171 4.170 0.006 0.000 0.251 304 I C 0.920 176.613 176.117 -0.706 0.000 1.105 304 I CA 0.971 61.825 61.300 -0.743 0.000 1.436 304 I CB -0.363 36.932 38.000 -1.175 0.000 1.139 304 I HN -0.024 nan 8.210 nan 0.000 0.438 305 H N 0.954 119.908 119.070 -0.192 0.000 2.771 305 H HA 0.499 5.058 4.556 0.005 0.000 0.367 305 H C 0.189 175.438 175.328 -0.132 0.000 1.172 305 H CA -0.629 55.330 56.048 -0.148 0.000 1.186 305 H CB 2.137 31.822 29.762 -0.129 0.000 1.790 305 H HN -0.074 nan 8.280 nan 0.000 0.556 306 R N 0.949 121.429 120.500 -0.033 0.000 2.577 306 R HA 0.233 4.576 4.340 0.006 0.000 0.344 306 R C -0.051 176.033 176.300 -0.360 0.000 1.037 306 R CA -0.171 55.880 56.100 -0.083 0.000 1.102 306 R CB 0.103 30.378 30.300 -0.042 0.000 1.313 306 R HN 0.510 nan 8.270 nan 0.000 0.561 307 N N -0.375 117.977 118.700 -0.580 0.000 3.344 307 N HA 0.130 4.874 4.740 0.006 0.000 0.296 307 N C -1.273 173.903 175.510 -0.557 0.000 1.571 307 N CA -0.679 51.892 53.050 -0.800 0.000 0.844 307 N CB 0.684 38.928 38.487 -0.406 0.000 1.718 307 N HN -0.228 nan 8.380 nan 0.000 0.589 308 Y N 0.737 120.796 120.300 -0.401 0.000 2.804 308 Y HA 0.025 4.578 4.550 0.006 0.000 0.338 308 Y C 0.437 176.209 175.900 -0.213 0.000 1.252 308 Y CA -0.277 57.666 58.100 -0.262 0.000 1.576 308 Y CB -0.569 37.695 38.460 -0.326 0.000 1.223 308 Y HN 0.011 nan 8.280 nan 0.000 0.536 309 V N 5.323 125.224 119.914 -0.022 0.000 2.372 309 V HA 0.085 4.209 4.120 0.006 0.000 0.261 309 V C 0.561 176.619 176.094 -0.060 0.000 1.055 309 V CA -0.529 61.712 62.300 -0.098 0.000 0.930 309 V CB 0.853 32.670 31.823 -0.009 0.000 1.031 309 V HN 0.759 nan 8.190 nan 0.000 0.479 310 D N 1.848 122.220 120.400 -0.047 0.000 2.395 310 D HA 0.141 4.785 4.640 0.006 0.000 0.213 310 D C 0.063 176.291 176.300 -0.120 0.000 1.110 310 D CA -0.127 53.857 54.000 -0.027 0.000 0.835 310 D CB 0.611 41.476 40.800 0.108 0.000 0.965 310 D HN 0.433 nan 8.370 nan 0.000 0.505 311 C N 0.441 119.671 119.300 -0.117 0.000 3.046 311 C HA 0.674 5.137 4.460 0.006 0.000 0.388 311 C C -1.617 173.307 174.990 -0.111 0.000 1.041 311 C CA -0.636 58.238 59.018 -0.239 0.000 1.241 311 C CB 0.704 28.160 27.740 -0.474 0.000 1.638 311 C HN 0.106 nan 8.230 nan 0.000 0.539 312 V N 5.896 125.748 119.914 -0.103 0.000 2.841 312 V HA 0.950 5.073 4.120 0.006 0.000 0.310 312 V C -0.959 175.169 176.094 0.056 0.000 1.090 312 V CA -0.286 62.045 62.300 0.052 0.000 0.930 312 V CB 2.072 33.923 31.823 0.048 0.000 1.014 312 V HN 1.037 nan 8.190 nan 0.000 0.425 313 R N 4.181 124.767 120.500 0.144 0.000 2.584 313 R HA 0.498 4.842 4.340 0.006 0.000 0.276 313 R C -1.992 174.326 176.300 0.029 0.000 1.046 313 R CA -0.446 55.761 56.100 0.177 0.000 0.906 313 R CB 1.340 31.882 30.300 0.403 0.000 1.215 313 R HN 0.731 nan 8.270 nan 0.000 0.449 314 W N 4.570 125.910 121.300 0.067 0.000 2.181 314 W HA 0.273 4.937 4.660 0.006 0.000 0.335 314 W C -0.127 176.400 176.519 0.013 0.000 1.310 314 W CA -0.136 57.211 57.345 0.002 0.000 1.226 314 W CB 0.556 30.016 29.460 0.001 0.000 1.155 314 W HN 0.306 nan 8.180 nan 0.000 0.565 315 L N 5.033 126.370 121.223 0.191 0.000 2.457 315 L HA 0.564 4.907 4.340 0.006 0.000 0.252 315 L C 0.618 177.564 176.870 0.128 0.000 1.132 315 L CA 0.608 55.527 54.840 0.131 0.000 0.938 315 L CB 0.112 42.208 42.059 0.061 0.000 1.246 315 L HN 0.763 nan 8.230 nan 0.000 0.476 316 G N 3.052 111.938 108.800 0.143 0.000 2.565 316 G HA2 -0.357 3.606 3.960 0.006 0.000 0.295 316 G HA3 -0.357 3.606 3.960 0.006 0.000 0.295 316 G C 0.516 175.517 174.900 0.168 0.000 1.165 316 G CA 0.458 45.618 45.100 0.100 0.000 0.977 316 G HN 0.462 nan 8.290 nan 0.000 0.546 317 D N 1.122 121.597 120.400 0.124 0.000 2.348 317 D HA 0.212 4.856 4.640 0.006 0.000 0.211 317 D C 1.493 177.882 176.300 0.148 0.000 0.998 317 D CA 0.350 54.456 54.000 0.176 0.000 0.873 317 D CB 0.054 40.893 40.800 0.065 0.000 0.925 317 D HN 0.438 nan 8.370 nan 0.000 0.524 318 L N 0.777 122.019 121.223 0.032 0.000 2.421 318 L HA 0.271 4.614 4.340 0.006 0.000 0.263 318 L C 0.290 176.951 176.870 -0.348 0.000 1.122 318 L CA -0.636 54.099 54.840 -0.176 0.000 0.804 318 L CB 1.112 43.095 42.059 -0.127 0.000 1.150 318 L HN -0.222 nan 8.230 nan 0.000 0.457 319 I N 2.394 122.523 120.570 -0.734 0.000 2.412 319 I HA 0.411 4.584 4.170 0.006 0.000 0.296 319 I C -0.163 175.645 176.117 -0.515 0.000 0.987 319 I CA -0.456 60.309 61.300 -0.891 0.000 1.180 319 I CB 1.687 38.691 38.000 -1.660 0.000 1.340 319 I HN 0.401 nan 8.210 nan 0.000 0.455 320 L N 5.614 126.708 121.223 -0.215 0.000 2.313 320 L HA 0.578 4.921 4.340 0.006 0.000 0.283 320 L C 0.044 177.051 176.870 0.229 0.000 1.013 320 L CA -0.206 54.619 54.840 -0.025 0.000 0.816 320 L CB 1.703 43.719 42.059 -0.072 0.000 1.236 320 L HN 0.754 nan 8.230 nan 0.000 0.419 321 S N 2.050 117.956 115.700 0.344 0.000 2.556 321 S HA 0.785 5.259 4.470 0.006 0.000 0.271 321 S C -1.191 173.673 174.600 0.440 0.000 1.135 321 S CA -1.016 57.473 58.200 0.482 0.000 0.858 321 S CB 2.349 65.905 63.200 0.594 0.000 1.114 321 S HN 0.635 nan 8.310 nan 0.000 0.468 322 K N -0.020 120.531 120.400 0.252 0.000 2.435 322 K HA 0.804 5.127 4.320 0.006 0.000 0.251 322 K C -0.342 176.017 176.600 -0.401 0.000 0.954 322 K CA -0.683 55.614 56.287 0.016 0.000 0.820 322 K CB 2.025 34.696 32.500 0.284 0.000 1.292 322 K HN 0.547 nan 8.250 nan 0.000 0.436 323 S N -0.059 115.329 115.700 -0.519 0.000 2.694 323 S HA 0.329 4.802 4.470 0.006 0.000 0.286 323 S C 0.271 174.838 174.600 -0.056 0.000 1.080 323 S CA -0.573 57.434 58.200 -0.323 0.000 0.953 323 S CB 0.478 63.461 63.200 -0.361 0.000 1.313 323 S HN 0.870 nan 8.310 nan 0.000 0.555 324 C N 0.694 119.983 119.300 -0.018 0.000 2.294 324 C HA 0.605 5.068 4.460 0.006 0.000 0.348 324 C C 0.514 175.501 174.990 -0.005 0.000 1.355 324 C CA -0.641 58.406 59.018 0.048 0.000 1.774 324 C CB -2.313 25.485 27.740 0.096 0.000 2.259 324 C HN 0.760 nan 8.230 nan 0.000 0.570 325 E N 1.031 121.207 120.200 -0.041 0.000 2.585 325 E HA 0.130 4.483 4.350 0.006 0.000 0.206 325 E C -0.204 176.298 176.600 -0.164 0.000 1.007 325 E CA -0.383 55.971 56.400 -0.077 0.000 1.028 325 E CB -0.070 29.595 29.700 -0.059 0.000 1.087 325 E HN 0.521 nan 8.360 nan 0.000 0.455 326 N N 0.710 119.267 118.700 -0.238 0.000 2.727 326 N HA -0.208 4.535 4.740 0.006 0.000 0.249 326 N C -0.905 173.969 175.510 -1.060 0.000 1.048 326 N CA 1.182 53.792 53.050 -0.733 0.000 0.714 326 N CB -1.206 37.001 38.487 -0.466 0.000 0.959 326 N HN 0.322 nan 8.380 nan 0.000 0.544 327 A N -0.082 122.382 122.820 -0.593 0.000 2.547 327 A HA 0.766 5.089 4.320 0.006 0.000 0.297 327 A C -0.540 177.101 177.584 0.094 0.000 1.056 327 A CA -0.630 51.257 52.037 -0.250 0.000 0.688 327 A CB 1.542 20.457 19.000 -0.141 0.000 1.282 327 A HN 0.156 nan 8.150 nan 0.000 0.400 328 I N 2.323 122.949 120.570 0.092 0.000 2.355 328 I HA 0.367 4.540 4.170 0.006 0.000 0.288 328 I C -0.567 175.430 176.117 -0.200 0.000 0.999 328 I CA -0.819 60.472 61.300 -0.016 0.000 1.163 328 I CB 1.741 39.607 38.000 -0.223 0.000 1.316 328 I HN 0.370 nan 8.210 nan 0.000 0.454 329 V N 5.569 125.467 119.914 -0.027 0.000 2.509 329 V HA 0.200 4.324 4.120 0.006 0.000 0.284 329 V C -0.013 176.055 176.094 -0.043 0.000 1.047 329 V CA -0.565 61.674 62.300 -0.102 0.000 0.952 329 V CB 1.646 33.410 31.823 -0.099 0.000 0.988 329 V HN 0.824 nan 8.190 nan 0.000 0.469 330 C N 8.207 127.394 119.300 -0.189 0.000 2.303 330 C HA 0.866 5.329 4.460 0.006 0.000 0.326 330 C C -0.622 174.388 174.990 0.033 0.000 1.285 330 C CA -0.543 58.392 59.018 -0.138 0.000 1.675 330 C CB -0.521 27.067 27.740 -0.254 0.000 2.289 330 C HN 1.016 nan 8.230 nan 0.000 0.512 331 W N 5.212 126.419 121.300 -0.154 0.000 3.005 331 W HA 0.615 5.277 4.660 0.005 0.000 0.343 331 W C -2.074 174.370 176.519 -0.125 0.000 1.243 331 W CA -0.899 56.365 57.345 -0.134 0.000 1.186 331 W CB 0.819 30.193 29.460 -0.144 0.000 1.453 331 W HN 0.752 nan 8.180 nan 0.000 0.575 332 K N 0.544 120.982 120.400 0.064 0.000 2.477 332 K HA 0.655 4.978 4.320 0.006 0.000 0.255 332 K C -3.075 173.588 176.600 0.105 0.000 0.952 332 K CA -1.937 54.251 56.287 -0.165 0.000 0.826 332 K CB 2.629 35.050 32.500 -0.132 0.000 1.331 332 K HN -0.109 nan 8.250 nan 0.000 0.437 333 P HA 0.107 nan 4.420 nan 0.000 0.269 333 P C 0.296 177.489 177.300 -0.178 0.000 1.215 333 P CA 1.053 63.916 63.100 -0.394 0.000 0.780 333 P CB 0.653 31.619 31.700 -1.224 0.000 0.898 334 G N 1.371 110.143 108.800 -0.048 0.000 2.698 334 G HA2 -0.220 3.743 3.960 0.006 0.000 0.233 334 G HA3 -0.220 3.743 3.960 0.006 0.000 0.233 334 G C -0.691 174.224 174.900 0.024 0.000 1.352 334 G CA -0.523 44.584 45.100 0.013 0.000 0.879 334 G HN 0.573 nan 8.290 nan 0.000 0.567 335 K N -0.864 119.546 120.400 0.017 0.000 2.127 335 K HA 0.510 4.834 4.320 0.006 0.000 0.240 335 K C 1.724 178.328 176.600 0.007 0.000 1.024 335 K CA -0.320 55.976 56.287 0.015 0.000 0.918 335 K CB 0.777 33.285 32.500 0.013 0.000 1.108 335 K HN 0.484 nan 8.250 nan 0.000 0.485 336 M N 1.377 120.981 119.600 0.007 0.000 2.103 336 M HA -0.229 4.254 4.480 0.006 0.000 0.255 336 M C 1.119 177.420 176.300 0.001 0.000 1.074 336 M CA 1.973 57.276 55.300 0.004 0.000 1.090 336 M CB -0.108 32.494 32.600 0.004 0.000 1.325 336 M HN 0.482 nan 8.290 nan 0.000 0.403 337 E N 0.068 120.269 120.200 0.002 0.000 2.474 337 E HA 0.052 4.406 4.350 0.006 0.000 0.194 337 E C -0.326 176.273 176.600 -0.002 0.000 1.041 337 E CA 0.137 56.538 56.400 0.001 0.000 0.874 337 E CB -0.427 29.275 29.700 0.003 0.000 0.914 337 E HN 0.494 nan 8.360 nan 0.000 0.498 338 D N 2.241 122.638 120.400 -0.005 0.000 2.450 338 D HA -0.026 4.617 4.640 0.006 0.000 0.247 338 D C 0.104 176.395 176.300 -0.015 0.000 1.162 338 D CA 0.320 54.315 54.000 -0.009 0.000 0.879 338 D CB 0.555 41.348 40.800 -0.012 0.000 1.163 338 D HN -0.107 nan 8.370 nan 0.000 0.472 339 D N 2.114 122.508 120.400 -0.010 0.000 2.417 339 D HA -0.058 4.585 4.640 0.006 0.000 0.250 339 D C 1.273 177.563 176.300 -0.016 0.000 1.166 339 D CA -0.410 53.584 54.000 -0.010 0.000 0.881 339 D CB 0.896 41.694 40.800 -0.003 0.000 1.164 339 D HN 0.269 nan 8.370 nan 0.000 0.467 340 I N 3.569 124.129 120.570 -0.016 0.000 2.335 340 I HA -0.253 3.920 4.170 0.006 0.000 0.251 340 I C 1.231 177.346 176.117 -0.003 0.000 1.129 340 I CA 1.482 62.773 61.300 -0.015 0.000 1.402 340 I CB 0.134 38.149 38.000 0.024 0.000 1.069 340 I HN 0.329 nan 8.210 nan 0.000 0.424 341 D N 0.267 120.666 120.400 -0.002 0.000 2.349 341 D HA -0.015 4.628 4.640 0.006 0.000 0.224 341 D C 1.520 177.828 176.300 0.014 0.000 1.029 341 D CA 0.579 54.583 54.000 0.006 0.000 0.879 341 D CB 0.068 40.868 40.800 -0.000 0.000 0.906 341 D HN 0.446 nan 8.370 nan 0.000 0.528 342 K N 0.074 120.479 120.400 0.009 0.000 2.373 342 K HA 0.155 4.479 4.320 0.006 0.000 0.202 342 K C 0.311 176.922 176.600 0.019 0.000 1.025 342 K CA -0.308 55.987 56.287 0.014 0.000 1.115 342 K CB 1.371 33.877 32.500 0.010 0.000 0.858 342 K HN -0.040 nan 8.250 nan 0.000 0.525 343 I N 2.817 123.396 120.570 0.016 0.000 2.533 343 I HA 0.029 4.202 4.170 0.006 0.000 0.284 343 I C 0.378 176.539 176.117 0.072 0.000 1.109 343 I CA 0.312 61.629 61.300 0.028 0.000 1.412 343 I CB 0.342 38.322 38.000 -0.033 0.000 1.396 343 I HN 0.007 nan 8.210 nan 0.000 0.543 344 K N 7.702 128.156 120.400 0.091 0.000 2.118 344 K HA 0.350 4.674 4.320 0.006 0.000 0.254 344 K C -1.692 174.983 176.600 0.125 0.000 0.961 344 K CA -1.492 54.847 56.287 0.087 0.000 0.876 344 K CB 0.980 33.512 32.500 0.054 0.000 1.077 344 K HN 0.171 nan 8.250 nan 0.000 0.440 345 P HA -0.198 nan 4.420 nan 0.000 0.218 345 P C 0.943 178.253 177.300 0.016 0.000 1.146 345 P CA 1.280 64.411 63.100 0.052 0.000 0.813 345 P CB 0.155 31.862 31.700 0.012 0.000 0.778 346 S N -1.662 114.051 115.700 0.022 0.000 2.555 346 S HA -0.069 4.404 4.470 0.006 0.000 0.230 346 S C 0.907 175.526 174.600 0.032 0.000 0.978 346 S CA 0.035 58.237 58.200 0.005 0.000 0.934 346 S CB -0.945 62.256 63.200 0.002 0.000 0.766 346 S HN 0.071 nan 8.310 nan 0.000 0.533 347 E N 2.096 122.364 120.200 0.114 0.000 2.529 347 E HA 0.130 4.483 4.350 0.006 0.000 0.259 347 E C 0.729 177.426 176.600 0.161 0.000 0.966 347 E CA 0.340 56.862 56.400 0.203 0.000 0.937 347 E CB 0.653 30.585 29.700 0.386 0.000 0.923 347 E HN 0.193 nan 8.360 nan 0.000 0.468 348 S N 3.582 119.359 115.700 0.128 0.000 2.554 348 S HA 0.196 4.670 4.470 0.006 0.000 0.227 348 S C 0.011 174.657 174.600 0.076 0.000 1.050 348 S CA -0.374 57.857 58.200 0.051 0.000 0.927 348 S CB 0.132 63.346 63.200 0.022 0.000 0.859 348 S HN 0.512 nan 8.310 nan 0.000 0.494 349 N N 1.388 120.166 118.700 0.129 0.000 2.472 349 N HA 0.538 5.281 4.740 0.006 0.000 0.289 349 N C -0.608 175.010 175.510 0.180 0.000 1.156 349 N CA -0.182 52.933 53.050 0.108 0.000 0.940 349 N CB 1.934 40.461 38.487 0.067 0.000 1.200 349 N HN 0.259 nan 8.380 nan 0.000 0.511 350 V N -2.348 117.636 119.914 0.118 0.000 3.078 350 V HA 0.742 4.865 4.120 0.006 0.000 0.311 350 V C -0.371 175.776 176.094 0.089 0.000 1.138 350 V CA -0.705 61.685 62.300 0.149 0.000 1.007 350 V CB 1.805 33.683 31.823 0.092 0.000 1.045 350 V HN 0.550 nan 8.190 nan 0.000 0.432 351 T N 4.542 119.171 114.554 0.125 0.000 2.812 351 T HA 0.637 4.990 4.350 0.006 0.000 0.282 351 T C -0.589 174.169 174.700 0.097 0.000 0.990 351 T CA -0.225 61.918 62.100 0.071 0.000 0.960 351 T CB 1.130 70.024 68.868 0.043 0.000 0.948 351 T HN 0.604 nan 8.240 nan 0.000 0.438 352 I N 4.453 125.045 120.570 0.036 0.000 2.312 352 I HA 0.257 4.431 4.170 0.006 0.000 0.291 352 I C 0.759 176.872 176.117 -0.008 0.000 1.031 352 I CA -0.539 60.773 61.300 0.020 0.000 1.293 352 I CB 0.842 38.814 38.000 -0.048 0.000 1.403 352 I HN 0.673 nan 8.210 nan 0.000 0.484 353 L N 5.399 126.621 121.223 -0.002 0.000 2.616 353 L HA 0.455 4.799 4.340 0.006 0.000 0.229 353 L C 0.859 177.719 176.870 -0.017 0.000 1.110 353 L CA 0.113 54.948 54.840 -0.008 0.000 0.884 353 L CB 0.330 42.397 42.059 0.013 0.000 1.115 353 L HN 0.852 nan 8.230 nan 0.000 0.481 354 G N -0.139 108.608 108.800 -0.089 0.000 2.340 354 G HA2 0.342 4.305 3.960 0.006 0.000 0.300 354 G HA3 0.342 4.305 3.960 0.006 0.000 0.300 354 G C -1.853 172.850 174.900 -0.327 0.000 1.488 354 G CA -0.817 44.200 45.100 -0.138 0.000 0.878 354 G HN -0.107 nan 8.290 nan 0.000 0.618 355 R N -0.020 120.279 120.500 -0.334 0.000 2.522 355 R HA 0.568 4.912 4.340 0.006 0.000 0.283 355 R C -1.480 174.666 176.300 -0.257 0.000 1.074 355 R CA -0.789 55.077 56.100 -0.390 0.000 0.925 355 R CB 1.032 31.219 30.300 -0.188 0.000 1.205 355 R HN 0.305 nan 8.270 nan 0.000 0.436 356 F N 2.849 122.712 119.950 -0.145 0.000 2.334 356 F HA 0.336 4.866 4.527 0.005 0.000 0.367 356 F C 0.337 176.154 175.800 0.028 0.000 1.115 356 F CA -1.014 56.899 58.000 -0.145 0.000 1.116 356 F CB 0.785 39.319 39.000 -0.775 0.000 1.230 356 F HN 0.250 nan 8.300 nan 0.000 0.484 357 D N 2.643 123.204 120.400 0.269 0.000 2.294 357 D HA 0.480 5.124 4.640 0.006 0.000 0.250 357 D C -0.336 176.094 176.300 0.217 0.000 1.058 357 D CA 0.216 54.258 54.000 0.070 0.000 0.950 357 D CB 1.541 42.349 40.800 0.014 0.000 1.158 357 D HN 0.522 nan 8.370 nan 0.000 0.453 358 Y N -2.800 117.490 120.300 -0.016 0.000 2.871 358 Y HA 0.605 5.156 4.550 0.002 0.000 0.331 358 Y C -1.089 174.778 175.900 -0.055 0.000 1.378 358 Y CA -1.158 56.807 58.100 -0.225 0.000 1.079 358 Y CB 0.708 38.624 38.460 -0.907 0.000 1.441 358 Y HN 0.118 nan 8.280 nan 0.000 0.446 359 S N 0.114 115.956 115.700 0.238 0.000 2.568 359 S HA 0.415 4.888 4.470 0.006 0.000 0.302 359 S C -1.267 173.479 174.600 0.244 0.000 1.082 359 S CA -0.888 57.428 58.200 0.193 0.000 1.009 359 S CB 1.386 64.713 63.200 0.212 0.000 1.069 359 S HN 0.703 nan 8.310 nan 0.000 0.500 360 Q N -0.309 119.579 119.800 0.146 0.000 2.459 360 Q HA -0.192 4.151 4.340 0.006 0.000 0.322 360 Q C -0.665 175.442 176.000 0.177 0.000 1.427 360 Q CA 0.322 56.208 55.803 0.137 0.000 0.861 360 Q CB -1.587 27.227 28.738 0.126 0.000 1.137 360 Q HN 0.635 nan 8.270 nan 0.000 0.394 361 C N 1.086 120.496 119.300 0.184 0.000 3.327 361 C HA 0.253 4.716 4.460 0.006 0.000 0.192 361 C C 0.455 175.541 174.990 0.160 0.000 1.603 361 C CA 0.092 59.243 59.018 0.222 0.000 1.222 361 C CB -0.284 27.706 27.740 0.416 0.000 1.981 361 C HN 0.667 nan 8.230 nan 0.000 0.563 362 D N 0.609 121.071 120.400 0.104 0.000 2.363 362 D HA 0.179 4.822 4.640 0.006 0.000 0.214 362 D C 0.609 176.966 176.300 0.094 0.000 1.093 362 D CA -0.160 53.886 54.000 0.076 0.000 0.837 362 D CB -0.019 40.804 40.800 0.038 0.000 0.948 362 D HN 0.686 nan 8.370 nan 0.000 0.507 363 I N -1.888 118.744 120.570 0.102 0.000 2.612 363 I HA 0.406 4.579 4.170 0.006 0.000 0.295 363 I C 0.478 176.699 176.117 0.173 0.000 1.011 363 I CA -1.331 60.025 61.300 0.094 0.000 1.326 363 I CB 0.740 38.749 38.000 0.015 0.000 1.427 363 I HN -0.004 nan 8.210 nan 0.000 0.537 364 W N 3.932 125.297 121.300 0.108 0.000 2.298 364 W HA 0.370 5.033 4.660 0.006 0.000 0.358 364 W C -0.611 176.028 176.519 0.200 0.000 1.241 364 W CA -1.355 56.078 57.345 0.147 0.000 1.385 364 W CB -0.157 29.446 29.460 0.237 0.000 1.225 364 W HN 0.834 nan 8.180 nan 0.000 0.654 365 Y N 1.319 121.794 120.300 0.291 0.000 3.165 365 Y HA -0.188 4.364 4.550 0.005 0.000 0.187 365 Y C -0.916 175.001 175.900 0.029 0.000 1.678 365 Y CA 0.241 58.383 58.100 0.071 0.000 1.249 365 Y CB -1.198 37.128 38.460 -0.223 0.000 1.499 365 Y HN 0.370 nan 8.280 nan 0.000 0.461 366 M N 2.671 122.287 119.600 0.027 0.000 2.067 366 M HA 0.427 4.911 4.480 0.006 0.000 0.286 366 M C -0.397 175.882 176.300 -0.034 0.000 0.922 366 M CA -0.474 54.850 55.300 0.041 0.000 0.937 366 M CB 1.709 34.376 32.600 0.112 0.000 1.550 366 M HN 0.235 nan 8.290 nan 0.000 0.433 367 R N 2.382 122.827 120.500 -0.092 0.000 2.294 367 R HA 0.655 4.999 4.340 0.006 0.000 0.319 367 R C -0.424 175.838 176.300 -0.062 0.000 0.984 367 R CA -0.299 55.686 56.100 -0.190 0.000 0.861 367 R CB 0.814 30.958 30.300 -0.259 0.000 1.104 367 R HN 0.466 nan 8.270 nan 0.000 0.451 368 F N 0.103 120.078 119.950 0.041 0.000 2.375 368 F HA 0.717 5.246 4.527 0.005 0.000 0.313 368 F C 0.392 176.268 175.800 0.126 0.000 1.176 368 F CA -0.932 57.121 58.000 0.088 0.000 1.142 368 F CB 0.712 39.775 39.000 0.105 0.000 1.275 368 F HN 0.474 nan 8.300 nan 0.000 0.544 369 S N -0.416 115.589 115.700 0.509 0.000 2.661 369 S HA 0.841 5.315 4.470 0.006 0.000 0.285 369 S C -0.745 174.224 174.600 0.615 0.000 1.138 369 S CA -0.187 58.295 58.200 0.469 0.000 0.855 369 S CB 1.407 64.811 63.200 0.339 0.000 1.136 369 S HN 1.225 nan 8.310 nan 0.000 0.484 370 T N -1.129 113.763 114.554 0.564 0.000 2.916 370 T HA 0.621 4.974 4.350 0.006 0.000 0.292 370 T C -0.676 174.303 174.700 0.464 0.000 1.055 370 T CA -0.731 61.640 62.100 0.452 0.000 1.009 370 T CB 1.187 70.239 68.868 0.307 0.000 1.118 370 T HN 0.812 nan 8.240 nan 0.000 0.497 371 D N 0.817 121.216 120.400 -0.002 0.000 2.393 371 D HA 0.056 4.700 4.640 0.006 0.000 0.246 371 D C 1.016 177.283 176.300 -0.054 0.000 1.275 371 D CA -0.878 53.054 54.000 -0.113 0.000 0.979 371 D CB 0.283 40.779 40.800 -0.507 0.000 1.101 371 D HN 0.445 nan 8.370 nan 0.000 0.505 372 F N -0.541 119.014 119.950 -0.660 0.000 2.134 372 F HA -0.064 4.466 4.527 0.005 0.000 0.299 372 F C 1.775 177.204 175.800 -0.619 0.000 1.097 372 F CA 1.058 58.453 58.000 -1.009 0.000 1.264 372 F CB -0.176 37.944 39.000 -1.467 0.000 1.001 372 F HN 0.320 nan 8.300 nan 0.000 0.479 373 W N 0.665 121.881 121.300 -0.141 0.000 2.678 373 W HA 0.101 4.763 4.660 0.005 0.000 0.256 373 W C 0.651 177.090 176.519 -0.132 0.000 1.280 373 W CA 0.762 58.025 57.345 -0.137 0.000 1.345 373 W CB -0.436 29.009 29.460 -0.026 0.000 1.118 373 W HN 0.065 nan 8.180 nan 0.000 0.629 374 Q N -0.384 119.448 119.800 0.053 0.000 2.487 374 Q HA -0.271 4.072 4.340 0.006 0.000 0.279 374 Q C 0.838 176.882 176.000 0.073 0.000 1.228 374 Q CA 0.827 56.669 55.803 0.065 0.000 0.873 374 Q CB -1.803 26.975 28.738 0.066 0.000 1.260 374 Q HN 0.465 nan 8.270 nan 0.000 0.471 375 K N -0.176 120.262 120.400 0.063 0.000 2.314 375 K HA 0.102 4.425 4.320 0.006 0.000 0.198 375 K C 1.087 177.689 176.600 0.003 0.000 1.045 375 K CA 1.087 57.392 56.287 0.030 0.000 0.988 375 K CB 0.246 32.756 32.500 0.017 0.000 0.783 375 K HN 0.404 nan 8.250 nan 0.000 0.484 376 M N -0.235 119.340 119.600 -0.042 0.000 2.667 376 M HA 0.521 5.005 4.480 0.006 0.000 0.286 376 M C -1.559 174.785 176.300 0.073 0.000 1.270 376 M CA -1.379 53.915 55.300 -0.011 0.000 0.826 376 M CB 1.894 34.459 32.600 -0.058 0.000 1.743 376 M HN -0.224 nan 8.290 nan 0.000 0.460 377 L N 1.327 122.691 121.223 0.236 0.000 2.470 377 L HA 0.931 5.274 4.340 0.006 0.000 0.268 377 L C -1.835 175.330 176.870 0.492 0.000 0.964 377 L CA -0.232 54.820 54.840 0.353 0.000 0.839 377 L CB 1.999 44.187 42.059 0.214 0.000 1.276 377 L HN 0.956 nan 8.230 nan 0.000 0.403 378 A N 4.679 127.809 122.820 0.515 0.000 2.343 378 A HA 0.868 5.191 4.320 0.006 0.000 0.316 378 A C -1.880 175.883 177.584 0.299 0.000 1.104 378 A CA -0.477 51.746 52.037 0.311 0.000 0.768 378 A CB 1.465 20.509 19.000 0.073 0.000 1.213 378 A HN 0.824 nan 8.150 nan 0.000 0.456 379 L N 2.056 123.415 121.223 0.226 0.000 2.470 379 L HA 0.766 5.109 4.340 0.006 0.000 0.268 379 L C 0.183 177.104 176.870 0.084 0.000 0.964 379 L CA 0.055 55.009 54.840 0.190 0.000 0.839 379 L CB 1.865 44.043 42.059 0.198 0.000 1.276 379 L HN 0.873 nan 8.230 nan 0.000 0.403 380 G N 2.709 111.536 108.800 0.044 0.000 2.425 380 G HA2 0.489 4.452 3.960 0.006 0.000 0.302 380 G HA3 0.489 4.452 3.960 0.006 0.000 0.302 380 G C -0.536 174.411 174.900 0.078 0.000 1.159 380 G CA -0.463 44.652 45.100 0.025 0.000 0.865 380 G HN 0.852 nan 8.290 nan 0.000 0.515 381 N N -1.392 117.375 118.700 0.111 0.000 2.776 381 N HA 0.118 4.861 4.740 0.006 0.000 0.319 381 N C 1.136 176.704 175.510 0.097 0.000 1.316 381 N CA -0.596 52.545 53.050 0.152 0.000 0.890 381 N CB 0.568 39.221 38.487 0.277 0.000 1.165 381 N HN 0.535 nan 8.380 nan 0.000 0.596 382 Q N -0.959 118.904 119.800 0.106 0.000 2.451 382 Q HA 0.052 4.396 4.340 0.006 0.000 0.206 382 Q C 0.248 176.274 176.000 0.043 0.000 0.947 382 Q CA 0.903 56.748 55.803 0.070 0.000 0.937 382 Q CB -0.173 28.609 28.738 0.073 0.000 1.025 382 Q HN 0.455 nan 8.270 nan 0.000 0.511 383 V N -3.958 115.979 119.914 0.038 0.000 3.070 383 V HA 0.594 4.717 4.120 0.006 0.000 0.345 383 V C 0.856 176.930 176.094 -0.033 0.000 1.403 383 V CA 0.046 62.352 62.300 0.010 0.000 1.155 383 V CB 0.051 31.888 31.823 0.023 0.000 1.140 383 V HN 0.301 nan 8.190 nan 0.000 0.505 384 G N 0.689 109.455 108.800 -0.056 0.000 2.159 384 G HA2 -0.305 3.658 3.960 0.006 0.000 0.256 384 G HA3 -0.305 3.658 3.960 0.006 0.000 0.256 384 G C 0.195 174.994 174.900 -0.168 0.000 0.977 384 G CA 0.521 45.535 45.100 -0.145 0.000 0.652 384 G HN 0.802 nan 8.290 nan 0.000 0.531 385 K N 0.030 120.356 120.400 -0.122 0.000 2.174 385 K HA 0.706 5.029 4.320 0.006 0.000 0.275 385 K C 0.167 176.606 176.600 -0.269 0.000 1.015 385 K CA -0.648 55.510 56.287 -0.216 0.000 0.933 385 K CB 0.399 32.769 32.500 -0.218 0.000 1.025 385 K HN 0.166 nan 8.250 nan 0.000 0.463 386 L N 4.471 125.425 121.223 -0.448 0.000 2.329 386 L HA 0.394 4.738 4.340 0.006 0.000 0.279 386 L C -1.244 175.252 176.870 -0.624 0.000 1.014 386 L CA -0.955 53.608 54.840 -0.462 0.000 0.814 386 L CB 1.155 42.844 42.059 -0.617 0.000 1.257 386 L HN 0.663 nan 8.230 nan 0.000 0.424 387 Y N 2.327 122.373 120.300 -0.423 0.000 2.341 387 Y HA 0.509 5.062 4.550 0.005 0.000 0.338 387 Y C -0.214 175.293 175.900 -0.655 0.000 0.965 387 Y CA -0.770 56.930 58.100 -0.666 0.000 1.108 387 Y CB 2.123 40.049 38.460 -0.889 0.000 1.180 387 Y HN 0.118 nan 8.280 nan 0.000 0.458 388 V N 3.676 123.277 119.914 -0.521 0.000 2.487 388 V HA 0.317 4.440 4.120 0.006 0.000 0.298 388 V C -0.978 174.910 176.094 -0.344 0.000 1.028 388 V CA -1.024 61.125 62.300 -0.252 0.000 0.860 388 V CB 1.357 33.113 31.823 -0.112 0.000 0.991 388 V HN 0.719 nan 8.190 nan 0.000 0.427 389 W N 2.674 123.945 121.300 -0.048 0.000 2.376 389 W HA 0.326 4.991 4.660 0.008 0.000 0.312 389 W C -0.182 176.266 176.519 -0.119 0.000 1.060 389 W CA -0.730 56.516 57.345 -0.165 0.000 1.221 389 W CB 1.738 30.958 29.460 -0.399 0.000 1.281 389 W HN 0.551 nan 8.180 nan 0.000 0.456 390 D N 3.597 124.039 120.400 0.071 0.000 2.344 390 D HA 0.112 4.756 4.640 0.006 0.000 0.253 390 D C 0.710 177.021 176.300 0.018 0.000 1.255 390 D CA 0.223 54.247 54.000 0.039 0.000 0.894 390 D CB 0.751 41.561 40.800 0.017 0.000 1.067 390 D HN 0.305 nan 8.370 nan 0.000 0.492 391 L N 2.599 123.835 121.223 0.021 0.000 2.591 391 L HA 0.115 4.459 4.340 0.006 0.000 0.228 391 L C 1.018 177.897 176.870 0.015 0.000 1.133 391 L CA 0.110 54.959 54.840 0.015 0.000 0.880 391 L CB -0.020 42.060 42.059 0.035 0.000 1.033 391 L HN 0.301 nan 8.230 nan 0.000 0.450 392 E N 1.677 121.881 120.200 0.006 0.000 2.346 392 E HA 0.143 4.496 4.350 0.006 0.000 0.317 392 E C -0.616 175.978 176.600 -0.010 0.000 1.404 392 E CA -0.100 56.298 56.400 -0.004 0.000 1.534 392 E CB -0.255 29.436 29.700 -0.015 0.000 1.309 392 E HN 0.174 nan 8.360 nan 0.000 0.499 393 V N -1.151 118.759 119.914 -0.007 0.000 3.181 393 V HA 0.420 4.544 4.120 0.006 0.000 0.308 393 V C 0.889 176.974 176.094 -0.014 0.000 1.214 393 V CA -0.663 61.627 62.300 -0.017 0.000 1.053 393 V CB 1.963 33.770 31.823 -0.027 0.000 1.069 393 V HN 0.328 nan 8.190 nan 0.000 0.441 394 E N -0.215 119.972 120.200 -0.023 0.000 2.371 394 E HA 0.129 4.482 4.350 0.006 0.000 0.194 394 E C -0.439 176.159 176.600 -0.003 0.000 1.012 394 E CA 0.400 56.794 56.400 -0.010 0.000 0.860 394 E CB 0.247 29.942 29.700 -0.008 0.000 0.811 394 E HN 0.817 nan 8.360 nan 0.000 0.502 395 D N 0.535 120.919 120.400 -0.028 0.000 2.732 395 D HA 0.159 4.802 4.640 0.006 0.000 0.229 395 D C -2.176 174.130 176.300 0.009 0.000 1.152 395 D CA -1.898 52.105 54.000 0.006 0.000 0.854 395 D CB 2.190 43.013 40.800 0.038 0.000 1.590 395 D HN -0.245 nan 8.370 nan 0.000 0.468 396 P HA -0.178 nan 4.420 nan 0.000 0.216 396 P C 1.282 178.755 177.300 0.289 0.000 1.150 396 P CA 1.320 64.530 63.100 0.182 0.000 0.837 396 P CB -0.117 31.663 31.700 0.132 0.000 0.786 397 H N -0.243 118.928 119.070 0.168 0.000 2.559 397 H HA 0.104 4.663 4.556 0.005 0.000 0.273 397 H C 0.850 176.298 175.328 0.200 0.000 1.000 397 H CA 0.825 56.993 56.048 0.199 0.000 1.195 397 H CB -0.412 29.404 29.762 0.090 0.000 1.368 397 H HN 0.145 nan 8.280 nan 0.000 0.592 398 K N 0.892 121.141 120.400 -0.252 0.000 2.417 398 K HA 0.301 4.625 4.320 0.006 0.000 0.196 398 K C 0.640 177.222 176.600 -0.031 0.000 1.023 398 K CA 0.167 56.340 56.287 -0.190 0.000 1.122 398 K CB 0.608 32.956 32.500 -0.254 0.000 0.850 398 K HN 0.260 nan 8.250 nan 0.000 0.521 399 A N 2.048 124.881 122.820 0.023 0.000 2.565 399 A HA -0.032 4.291 4.320 0.006 0.000 0.237 399 A C -0.385 177.211 177.584 0.021 0.000 1.053 399 A CA 0.424 52.433 52.037 -0.045 0.000 0.755 399 A CB 0.031 18.804 19.000 -0.378 0.000 0.980 399 A HN 0.196 nan 8.150 nan 0.000 0.506 400 K N 1.967 122.380 120.400 0.021 0.000 2.253 400 K HA 0.337 4.661 4.320 0.006 0.000 0.277 400 K C -0.467 176.121 176.600 -0.021 0.000 1.053 400 K CA -0.302 55.996 56.287 0.018 0.000 0.892 400 K CB 1.202 33.702 32.500 -0.000 0.000 1.102 400 K HN 0.673 nan 8.250 nan 0.000 0.469 401 C N 2.895 122.160 119.300 -0.059 0.000 2.466 401 C HA 0.566 5.029 4.460 0.006 0.000 0.379 401 C C 0.377 175.225 174.990 -0.237 0.000 1.251 401 C CA 0.122 58.949 59.018 -0.319 0.000 2.263 401 C CB 0.562 28.102 27.740 -0.334 0.000 2.511 401 C HN 0.869 nan 8.230 nan 0.000 0.573 402 T N 2.261 116.620 114.554 -0.325 0.000 2.883 402 T HA 0.767 5.120 4.350 0.006 0.000 0.301 402 T C -0.589 173.913 174.700 -0.330 0.000 1.158 402 T CA -0.151 61.811 62.100 -0.230 0.000 1.007 402 T CB 1.696 70.490 68.868 -0.124 0.000 1.186 402 T HN 0.970 nan 8.240 nan 0.000 0.499 403 T N 1.456 115.832 114.554 -0.297 0.000 2.907 403 T HA 0.785 5.138 4.350 0.006 0.000 0.292 403 T C -1.007 173.473 174.700 -0.366 0.000 1.043 403 T CA -0.867 60.977 62.100 -0.427 0.000 1.003 403 T CB 1.110 69.691 68.868 -0.478 0.000 1.084 403 T HN 0.524 nan 8.240 nan 0.000 0.483 404 L N 2.621 123.540 121.223 -0.507 0.000 2.404 404 L HA 0.674 5.017 4.340 0.006 0.000 0.272 404 L C 0.116 176.750 176.870 -0.393 0.000 0.980 404 L CA -0.784 53.715 54.840 -0.569 0.000 0.836 404 L CB 2.252 43.559 42.059 -1.254 0.000 1.238 404 L HN 1.082 nan 8.230 nan 0.000 0.408 405 T N -2.218 112.315 114.554 -0.035 0.000 2.916 405 T HA 0.592 4.945 4.350 0.006 0.000 0.292 405 T C -1.043 173.853 174.700 0.326 0.000 1.055 405 T CA -0.779 61.364 62.100 0.071 0.000 1.009 405 T CB 2.410 71.267 68.868 -0.019 0.000 1.118 405 T HN 0.568 nan 8.240 nan 0.000 0.497 406 H N 1.019 120.154 119.070 0.108 0.000 2.947 406 H HA 0.220 4.781 4.556 0.009 0.000 0.354 406 H C 0.810 176.166 175.328 0.047 0.000 1.085 406 H CA -0.440 55.673 56.048 0.108 0.000 1.253 406 H CB 1.694 31.473 29.762 0.029 0.000 1.757 406 H HN 1.011 nan 8.280 nan 0.000 0.523 407 H N 3.615 122.604 119.070 -0.136 0.000 2.489 407 H HA -0.023 4.535 4.556 0.003 0.000 0.293 407 H C 0.240 175.641 175.328 0.122 0.000 1.066 407 H CA 0.643 56.681 56.048 -0.017 0.000 1.305 407 H CB 0.317 30.038 29.762 -0.068 0.000 1.386 407 H HN 0.294 nan 8.280 nan 0.000 0.551 408 K N 0.248 120.646 120.400 -0.002 0.000 2.404 408 K HA 0.078 4.402 4.320 0.006 0.000 0.194 408 K C 0.102 176.748 176.600 0.077 0.000 1.023 408 K CA 0.067 56.384 56.287 0.049 0.000 1.094 408 K CB -0.028 32.592 32.500 0.200 0.000 0.841 408 K HN 0.212 nan 8.250 nan 0.000 0.523 409 C N 1.175 120.332 119.300 -0.238 0.000 2.184 409 C HA 0.573 5.037 4.460 0.006 0.000 0.328 409 C C 1.217 176.028 174.990 -0.298 0.000 1.081 409 C CA -0.559 58.051 59.018 -0.678 0.000 1.533 409 C CB -0.896 25.959 27.740 -1.475 0.000 1.905 409 C HN 0.563 nan 8.230 nan 0.000 0.439 410 G N 3.138 111.857 108.800 -0.134 0.000 3.342 410 G HA2 0.515 4.478 3.960 0.006 0.000 0.252 410 G HA3 0.515 4.478 3.960 0.006 0.000 0.252 410 G C 0.435 175.315 174.900 -0.034 0.000 1.011 410 G CA 0.731 45.792 45.100 -0.064 0.000 0.869 410 G HN 0.937 nan 8.290 nan 0.000 0.514 411 A N 0.344 123.148 122.820 -0.027 0.000 2.269 411 A HA 0.837 5.161 4.320 0.006 0.000 0.319 411 A C 0.598 178.179 177.584 -0.005 0.000 1.110 411 A CA 0.105 52.146 52.037 0.007 0.000 0.847 411 A CB 0.770 19.798 19.000 0.046 0.000 1.161 411 A HN 0.980 nan 8.150 nan 0.000 0.497 412 A N 0.640 123.469 122.820 0.016 0.000 2.488 412 A HA 0.492 4.816 4.320 0.006 0.000 0.249 412 A C -0.119 177.485 177.584 0.034 0.000 1.083 412 A CA -0.007 52.045 52.037 0.026 0.000 0.768 412 A CB -0.483 18.541 19.000 0.039 0.000 1.017 412 A HN 0.641 nan 8.150 nan 0.000 0.496 413 I N 3.467 124.056 120.570 0.031 0.000 2.325 413 I HA 0.229 4.402 4.170 0.006 0.000 0.291 413 I C 1.275 177.437 176.117 0.075 0.000 1.019 413 I CA -0.395 60.930 61.300 0.042 0.000 1.302 413 I CB 1.181 39.183 38.000 0.002 0.000 1.401 413 I HN 0.712 nan 8.210 nan 0.000 0.485 414 R N 3.732 124.294 120.500 0.104 0.000 2.173 414 R HA 0.198 4.541 4.340 0.006 0.000 0.208 414 R C 0.278 176.644 176.300 0.109 0.000 1.035 414 R CA 0.488 56.682 56.100 0.156 0.000 1.004 414 R CB 0.157 30.617 30.300 0.267 0.000 0.917 414 R HN 0.675 nan 8.270 nan 0.000 0.462 415 Q N -0.439 119.413 119.800 0.087 0.000 2.578 415 Q HA 0.187 4.530 4.340 0.006 0.000 0.284 415 Q C -1.577 174.446 176.000 0.038 0.000 0.960 415 Q CA -0.397 55.442 55.803 0.061 0.000 0.809 415 Q CB 2.116 30.901 28.738 0.078 0.000 1.462 415 Q HN 0.109 nan 8.270 nan 0.000 0.392 416 T N -1.070 113.499 114.554 0.025 0.000 2.924 416 T HA 0.841 5.194 4.350 0.006 0.000 0.291 416 T C -0.684 174.020 174.700 0.006 0.000 1.045 416 T CA -0.762 61.316 62.100 -0.038 0.000 1.015 416 T CB 1.787 70.593 68.868 -0.104 0.000 1.103 416 T HN 0.380 nan 8.240 nan 0.000 0.496 417 S N 0.246 115.929 115.700 -0.027 0.000 2.566 417 S HA 0.629 5.103 4.470 0.006 0.000 0.273 417 S C -1.703 173.036 174.600 0.233 0.000 1.157 417 S CA -0.844 57.466 58.200 0.184 0.000 0.938 417 S CB 0.454 63.808 63.200 0.256 0.000 1.087 417 S HN 0.549 nan 8.310 nan 0.000 0.474 418 F N 3.139 123.355 119.950 0.442 0.000 2.385 418 F HA 0.446 4.976 4.527 0.005 0.000 0.336 418 F C 1.414 177.300 175.800 0.144 0.000 1.100 418 F CA -0.333 57.850 58.000 0.305 0.000 1.116 418 F CB 1.427 40.608 39.000 0.302 0.000 1.166 418 F HN 0.646 nan 8.300 nan 0.000 0.511 419 S N 2.215 117.677 115.700 -0.396 0.000 2.580 419 S HA 0.087 4.560 4.470 0.006 0.000 0.266 419 S C 1.425 175.949 174.600 -0.127 0.000 1.354 419 S CA -0.619 57.152 58.200 -0.715 0.000 1.008 419 S CB 0.636 63.410 63.200 -0.709 0.000 0.898 419 S HN 0.815 nan 8.310 nan 0.000 0.555 420 R N 0.892 121.228 120.500 -0.274 0.000 2.105 420 R HA -0.156 4.187 4.340 0.006 0.000 0.239 420 R C 1.073 177.096 176.300 -0.461 0.000 1.135 420 R CA 1.995 57.646 56.100 -0.748 0.000 0.967 420 R CB -0.554 29.354 30.300 -0.653 0.000 0.861 420 R HN 0.930 nan 8.270 nan 0.000 0.442 421 D N -1.258 119.005 120.400 -0.229 0.000 2.339 421 D HA 0.002 4.645 4.640 0.006 0.000 0.217 421 D C 0.051 176.348 176.300 -0.004 0.000 1.050 421 D CA 0.567 54.514 54.000 -0.088 0.000 0.856 421 D CB 0.272 41.031 40.800 -0.069 0.000 0.922 421 D HN 0.075 nan 8.370 nan 0.000 0.518 422 S N -1.375 114.339 115.700 0.022 0.000 3.490 422 S HA -0.244 4.230 4.470 0.006 0.000 0.301 422 S C 1.289 176.027 174.600 0.230 0.000 1.233 422 S CA 0.845 59.157 58.200 0.186 0.000 0.914 422 S CB -2.669 60.587 63.200 0.094 0.000 1.047 422 S HN 0.600 nan 8.310 nan 0.000 0.602 423 S N -0.163 115.610 115.700 0.121 0.000 2.470 423 S HA 0.360 4.833 4.470 0.006 0.000 0.225 423 S C 0.521 175.250 174.600 0.215 0.000 1.006 423 S CA 0.152 58.413 58.200 0.102 0.000 0.934 423 S CB -0.070 63.151 63.200 0.036 0.000 0.778 423 S HN 0.688 nan 8.310 nan 0.000 0.517 424 I N 1.409 122.124 120.570 0.241 0.000 2.545 424 I HA 0.524 4.698 4.170 0.006 0.000 0.292 424 I C -1.331 174.967 176.117 0.301 0.000 1.040 424 I CA -1.042 60.438 61.300 0.300 0.000 1.068 424 I CB 2.224 40.352 38.000 0.213 0.000 1.251 424 I HN 0.073 nan 8.210 nan 0.000 0.424 425 L N 7.431 128.819 121.223 0.276 0.000 2.356 425 L HA 0.629 4.973 4.340 0.006 0.000 0.277 425 L C -1.195 175.706 176.870 0.052 0.000 0.996 425 L CA -0.251 54.539 54.840 -0.084 0.000 0.822 425 L CB 1.311 43.015 42.059 -0.592 0.000 1.256 425 L HN 0.343 nan 8.230 nan 0.000 0.413 426 I N 4.606 125.173 120.570 -0.004 0.000 2.404 426 I HA 0.679 4.852 4.170 0.006 0.000 0.293 426 I C -0.036 176.029 176.117 -0.087 0.000 0.992 426 I CA -0.557 60.684 61.300 -0.098 0.000 1.149 426 I CB 1.514 39.202 38.000 -0.520 0.000 1.315 426 I HN 0.794 nan 8.210 nan 0.000 0.446 427 A N 6.537 129.378 122.820 0.035 0.000 2.342 427 A HA 0.823 5.146 4.320 0.006 0.000 0.323 427 A C -0.625 177.038 177.584 0.133 0.000 1.125 427 A CA -0.532 51.544 52.037 0.064 0.000 0.785 427 A CB 1.787 20.835 19.000 0.081 0.000 1.221 427 A HN 0.576 nan 8.150 nan 0.000 0.463 428 V N -1.038 118.938 119.914 0.103 0.000 2.735 428 V HA 0.821 4.945 4.120 0.006 0.000 0.310 428 V C -0.311 175.858 176.094 0.125 0.000 1.061 428 V CA -0.826 61.551 62.300 0.129 0.000 0.913 428 V CB 0.703 32.587 31.823 0.102 0.000 1.005 428 V HN 0.995 nan 8.190 nan 0.000 0.428 429 C N 2.616 121.995 119.300 0.131 0.000 2.719 429 C HA 0.543 5.006 4.460 0.006 0.000 0.327 429 C C 1.288 176.297 174.990 0.030 0.000 1.238 429 C CA -0.193 58.884 59.018 0.099 0.000 1.727 429 C CB 1.815 29.653 27.740 0.164 0.000 2.256 429 C HN 1.029 nan 8.230 nan 0.000 0.489 430 D N 0.869 121.273 120.400 0.006 0.000 2.310 430 D HA -0.077 4.566 4.640 0.006 0.000 0.212 430 D C 1.182 177.465 176.300 -0.028 0.000 0.965 430 D CA 1.178 55.150 54.000 -0.048 0.000 0.879 430 D CB -0.103 40.684 40.800 -0.022 0.000 0.921 430 D HN 0.732 nan 8.370 nan 0.000 0.510 431 D N -0.922 119.488 120.400 0.016 0.000 2.358 431 D HA 0.244 4.887 4.640 0.006 0.000 0.224 431 D C 0.832 177.132 176.300 -0.001 0.000 1.123 431 D CA 0.349 54.359 54.000 0.017 0.000 0.833 431 D CB -0.166 40.661 40.800 0.045 0.000 0.946 431 D HN -0.006 nan 8.370 nan 0.000 0.505 432 A N -0.108 122.712 122.820 -0.001 0.000 2.899 432 A HA -0.186 4.138 4.320 0.006 0.000 0.257 432 A C 0.770 178.337 177.584 -0.030 0.000 1.335 432 A CA 0.908 52.929 52.037 -0.026 0.000 0.924 432 A CB -2.608 16.275 19.000 -0.194 0.000 1.105 432 A HN 0.778 nan 8.150 nan 0.000 0.765 433 S N -0.871 114.851 115.700 0.036 0.000 2.610 433 S HA 0.794 5.267 4.470 0.006 0.000 0.273 433 S C -0.137 174.461 174.600 -0.003 0.000 1.274 433 S CA -0.376 57.816 58.200 -0.014 0.000 1.023 433 S CB 1.763 65.039 63.200 0.126 0.000 0.962 433 S HN 0.746 nan 8.310 nan 0.000 0.523 434 I N 1.671 122.089 120.570 -0.253 0.000 2.418 434 I HA 0.382 4.556 4.170 0.006 0.000 0.287 434 I C -1.402 174.461 176.117 -0.423 0.000 1.008 434 I CA -0.470 60.713 61.300 -0.195 0.000 1.104 434 I CB 1.334 39.203 38.000 -0.219 0.000 1.264 434 I HN 0.689 nan 8.210 nan 0.000 0.438 435 W N 5.938 127.184 121.300 -0.092 0.000 2.475 435 W HA 0.566 5.233 4.660 0.012 0.000 0.317 435 W C 0.050 176.533 176.519 -0.060 0.000 1.046 435 W CA -0.617 56.678 57.345 -0.084 0.000 1.215 435 W CB 1.202 30.686 29.460 0.040 0.000 1.335 435 W HN 0.281 nan 8.180 nan 0.000 0.471 436 R N 2.834 123.327 120.500 -0.012 0.000 2.343 436 R HA 0.450 4.794 4.340 0.006 0.000 0.320 436 R C -1.533 174.742 176.300 -0.041 0.000 0.956 436 R CA -0.562 55.550 56.100 0.020 0.000 0.836 436 R CB 0.725 31.023 30.300 -0.002 0.000 1.151 436 R HN 0.594 nan 8.270 nan 0.000 0.450 437 W N 3.631 124.996 121.300 0.108 0.000 2.471 437 W HA 0.327 4.987 4.660 -0.000 0.000 0.318 437 W C -0.728 176.003 176.519 0.354 0.000 1.034 437 W CA -0.449 57.014 57.345 0.197 0.000 1.224 437 W CB 1.778 31.285 29.460 0.079 0.000 1.335 437 W HN 0.465 nan 8.180 nan 0.000 0.452 438 D N 2.026 122.717 120.400 0.484 0.000 2.198 438 D HA 0.394 5.038 4.640 0.006 0.000 0.247 438 D C 0.511 176.926 176.300 0.193 0.000 1.010 438 D CA -0.724 53.473 54.000 0.329 0.000 0.880 438 D CB 1.323 42.222 40.800 0.165 0.000 1.209 438 D HN 0.071 nan 8.370 nan 0.000 0.451 439 R N 0.000 120.455 120.500 -0.074 0.000 2.786 439 R HA 0.000 4.343 4.340 0.006 0.000 0.208 439 R CA 0.000 55.876 56.100 -0.373 0.000 0.921 439 R CB 0.000 29.994 30.300 -0.511 0.000 0.687 439 R HN 0.000 nan 8.270 nan 0.000 0.535