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 3mcp_1_A DATA FIRST_RESID 3 DATA SEQUENCE YTNDNRIVXT LDAGGTNFVF SAIQGGKEIA DPVVLPACAD CLDKCLGNLV DATA SEQUENCE EGFKAIQAGL PEAPVAISFA FPGPADYQAG IIGDLPNFPS FRGGVALGPF DATA SEQUENCE LEDIFGIPVF INNDGSLFAY GEALTGVLPE INRRLREAGS TKRYKNLLGV DATA SEQUENCE TLGTGFGAGV VIDGELLRGD NAAGGYVWCL RNKKYPEYIV EESVSIRAVX DATA SEQUENCE RVYAERSGDA GARTPKEIFE IAEGIRPGNR EAAIAAFEEL GEXAGDALAS DATA SEQUENCE AITLIDGLIV IGGGLSGASK YILPVLLKEX NAQTGXXXXX XXXXXQKEVY DATA SEQUENCE DLDEEKSFAG FARGEAVEVL VPGTNRKVGY DPCKRIGVTF SKQGANRSIA DATA SEQUENCE XGAYVFALNH L 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.958 175.900 0.097 0.000 1.272 3 Y CA 0.000 58.170 58.100 0.117 0.000 1.940 3 Y CB 0.000 38.601 38.460 0.234 0.000 1.050 4 T N -0.435 114.213 114.554 0.156 0.000 2.849 4 T HA -0.164 4.186 4.350 0.001 0.000 0.270 4 T C 1.652 176.405 174.700 0.088 0.000 1.066 4 T CA 1.990 64.150 62.100 0.100 0.000 1.130 4 T CB -0.358 68.543 68.868 0.055 0.000 0.864 4 T HN 0.596 nan 8.240 nan 0.000 0.481 5 N N 0.907 119.663 118.700 0.093 0.000 2.275 5 N HA 0.181 4.922 4.740 0.001 0.000 0.236 5 N C -0.287 175.286 175.510 0.106 0.000 1.154 5 N CA -0.284 52.813 53.050 0.078 0.000 0.866 5 N CB 0.181 38.697 38.487 0.048 0.000 1.093 5 N HN 0.201 nan 8.380 nan 0.000 0.515 6 D N -0.469 120.034 120.400 0.171 0.000 2.264 6 D HA 0.280 4.921 4.640 0.001 0.000 0.250 6 D C 1.191 177.594 176.300 0.171 0.000 1.113 6 D CA 0.208 54.332 54.000 0.206 0.000 0.871 6 D CB 0.871 41.888 40.800 0.361 0.000 1.167 6 D HN 0.395 nan 8.370 nan 0.000 0.447 7 N N 3.748 122.526 118.700 0.129 0.000 2.446 7 N HA -0.068 4.673 4.740 0.001 0.000 0.179 7 N C 0.949 176.529 175.510 0.116 0.000 1.054 7 N CA 0.232 53.344 53.050 0.104 0.000 0.905 7 N CB -0.215 38.317 38.487 0.075 0.000 0.973 7 N HN 0.385 nan 8.380 nan 0.000 0.448 8 R N 0.370 120.951 120.500 0.134 0.000 2.401 8 R HA 0.361 4.702 4.340 0.001 0.000 0.299 8 R C -0.621 175.786 176.300 0.177 0.000 1.064 8 R CA 0.012 56.181 56.100 0.115 0.000 1.000 8 R CB 0.517 30.855 30.300 0.063 0.000 0.973 8 R HN 0.394 nan 8.270 nan 0.000 0.438 9 I N 3.648 124.303 120.570 0.141 0.000 2.336 9 I HA 0.251 4.422 4.170 0.001 0.000 0.292 9 I C 0.186 176.400 176.117 0.162 0.000 0.991 9 I CA -0.699 60.703 61.300 0.170 0.000 1.227 9 I CB 1.528 39.595 38.000 0.110 0.000 1.366 9 I HN 0.268 nan 8.210 nan 0.000 0.466 13 L N 1.880 123.243 121.223 0.234 0.000 2.505 13 L HA 0.771 5.112 4.340 0.001 0.000 0.259 13 L C -2.026 174.805 176.870 -0.066 0.000 0.952 13 L CA -0.597 54.167 54.840 -0.127 0.000 0.840 13 L CB 2.159 43.919 42.059 -0.499 0.000 1.358 13 L HN 0.725 nan 8.230 nan 0.000 0.409 14 D N 3.803 124.110 120.400 -0.155 0.000 2.464 14 D HA 0.505 5.145 4.640 0.001 0.000 0.243 14 D C -0.052 176.206 176.300 -0.070 0.000 1.104 14 D CA -0.057 53.905 54.000 -0.064 0.000 0.883 14 D CB 1.896 42.670 40.800 -0.043 0.000 1.050 14 D HN 0.643 nan 8.370 nan 0.000 0.524 15 A N 3.044 125.841 122.820 -0.038 0.000 2.833 15 A HA 0.479 4.799 4.320 0.001 0.000 0.293 15 A C 1.754 179.303 177.584 -0.058 0.000 1.338 15 A CA 0.092 52.143 52.037 0.023 0.000 0.959 15 A CB -0.256 18.684 19.000 -0.100 0.000 1.094 15 A HN 0.601 nan 8.150 nan 0.000 0.569 16 G N 0.567 109.338 108.800 -0.048 0.000 2.529 16 G HA2 0.248 4.209 3.960 0.001 0.000 0.219 16 G HA3 0.248 4.209 3.960 0.001 0.000 0.219 16 G C 0.853 175.714 174.900 -0.064 0.000 1.177 16 G CA 1.041 46.107 45.100 -0.057 0.000 0.773 16 G HN 1.579 nan 8.290 nan 0.000 0.573 17 G N -3.409 105.349 108.800 -0.069 0.000 2.443 17 G HA2 0.522 4.482 3.960 0.001 0.000 0.303 17 G HA3 0.522 4.482 3.960 0.001 0.000 0.303 17 G C 0.352 175.172 174.900 -0.134 0.000 1.613 17 G CA 0.722 45.766 45.100 -0.092 0.000 0.879 17 G HN 1.491 nan 8.290 nan 0.000 0.632 18 T N -1.768 112.668 114.554 -0.197 0.000 12.066 18 T HA -0.280 4.071 4.350 0.001 0.000 0.400 18 T C 0.404 174.926 174.700 -0.296 0.000 1.585 18 T CA 2.274 64.237 62.100 -0.229 0.000 2.577 18 T CB -2.314 66.460 68.868 -0.156 0.000 2.675 18 T HN 2.441 nan 8.240 nan 0.000 0.761 19 N N 0.023 118.557 118.700 -0.277 0.000 3.039 19 N HA 0.610 5.350 4.740 0.001 0.000 0.257 19 N C -1.686 173.652 175.510 -0.286 0.000 1.497 19 N CA -1.367 51.468 53.050 -0.359 0.000 0.861 19 N CB 0.787 39.152 38.487 -0.203 0.000 1.479 19 N HN 0.104 nan 8.380 nan 0.000 0.547 20 F N 0.577 120.437 119.950 -0.149 0.000 2.436 20 F HA 0.491 5.019 4.527 0.001 0.000 0.340 20 F C -0.167 175.348 175.800 -0.476 0.000 1.113 20 F CA -0.971 56.794 58.000 -0.392 0.000 1.022 20 F CB 1.797 40.481 39.000 -0.526 0.000 1.128 20 F HN 0.179 nan 8.300 nan 0.000 0.466 21 V N 4.849 124.554 119.914 -0.349 0.000 2.349 21 V HA 0.361 4.482 4.120 0.001 0.000 0.284 21 V C -0.584 175.290 176.094 -0.366 0.000 1.014 21 V CA -0.865 61.288 62.300 -0.244 0.000 0.826 21 V CB 0.499 32.265 31.823 -0.096 0.000 1.009 21 V HN 0.429 nan 8.190 nan 0.000 0.431 22 F N 2.613 122.505 119.950 -0.096 0.000 2.385 22 F HA 0.752 5.280 4.527 0.001 0.000 0.336 22 F C 0.805 176.578 175.800 -0.046 0.000 1.100 22 F CA 0.186 58.085 58.000 -0.168 0.000 1.116 22 F CB 1.803 40.609 39.000 -0.324 0.000 1.166 22 F HN 0.506 nan 8.300 nan 0.000 0.511 23 S N 0.990 116.797 115.700 0.179 0.000 2.819 23 S HA 0.930 5.400 4.470 0.001 0.000 0.299 23 S C -1.637 173.068 174.600 0.176 0.000 1.192 23 S CA -0.336 57.951 58.200 0.145 0.000 0.847 23 S CB 1.462 64.719 63.200 0.095 0.000 1.224 23 S HN 0.941 nan 8.310 nan 0.000 0.537 24 A N 0.894 123.791 122.820 0.128 0.000 2.549 24 A HA 0.797 5.117 4.320 0.001 0.000 0.297 24 A C -1.696 175.933 177.584 0.075 0.000 1.061 24 A CA -0.543 51.569 52.037 0.126 0.000 0.690 24 A CB 0.967 20.035 19.000 0.113 0.000 1.287 24 A HN 0.676 nan 8.150 nan 0.000 0.402 25 I N 1.190 121.804 120.570 0.075 0.000 2.436 25 I HA 0.478 4.649 4.170 0.001 0.000 0.289 25 I C -0.314 175.768 176.117 -0.058 0.000 1.010 25 I CA -0.331 60.928 61.300 -0.068 0.000 1.098 25 I CB 2.084 39.961 38.000 -0.205 0.000 1.266 25 I HN 0.766 nan 8.210 nan 0.000 0.434 26 Q N 4.614 124.345 119.800 -0.114 0.000 2.304 26 Q HA 0.543 4.884 4.340 0.001 0.000 0.270 26 Q C 0.311 176.265 176.000 -0.077 0.000 1.035 26 Q CA 0.024 55.823 55.803 -0.006 0.000 0.781 26 Q CB 2.273 31.039 28.738 0.046 0.000 1.261 26 Q HN 0.910 nan 8.270 nan 0.000 0.444 27 G N 2.571 111.393 108.800 0.036 0.000 2.583 27 G HA2 -0.382 3.579 3.960 0.001 0.000 0.292 27 G HA3 -0.382 3.579 3.960 0.001 0.000 0.292 27 G C 0.517 175.298 174.900 -0.198 0.000 1.203 27 G CA 0.080 45.211 45.100 0.051 0.000 0.987 27 G HN 0.938 nan 8.290 nan 0.000 0.554 28 G N 0.151 108.886 108.800 -0.108 0.000 2.986 28 G HA2 0.607 4.568 3.960 0.001 0.000 0.213 28 G HA3 0.607 4.568 3.960 0.001 0.000 0.213 28 G C 0.753 175.551 174.900 -0.170 0.000 1.156 28 G CA 1.727 46.732 45.100 -0.158 0.000 0.763 28 G HN 1.444 nan 8.290 nan 0.000 0.547 29 K N 0.509 120.828 120.400 -0.136 0.000 2.098 29 K HA 0.622 4.943 4.320 0.001 0.000 0.261 29 K C -0.192 176.355 176.600 -0.088 0.000 0.987 29 K CA -0.527 55.711 56.287 -0.082 0.000 0.916 29 K CB 0.813 33.290 32.500 -0.038 0.000 1.039 29 K HN 0.146 nan 8.250 nan 0.000 0.455 30 E N 1.778 121.952 120.200 -0.045 0.000 2.052 30 E HA 0.321 4.672 4.350 0.001 0.000 0.283 30 E C 0.378 176.977 176.600 -0.001 0.000 1.071 30 E CA 0.119 56.508 56.400 -0.019 0.000 0.851 30 E CB -0.082 29.617 29.700 -0.001 0.000 1.066 30 E HN 0.650 nan 8.360 nan 0.000 0.396 31 I N 1.662 122.237 120.570 0.008 0.000 3.889 31 I HA 0.644 4.815 4.170 0.001 0.000 0.332 31 I C 0.412 176.549 176.117 0.033 0.000 1.493 31 I CA -0.531 60.781 61.300 0.019 0.000 1.158 31 I CB 0.586 38.599 38.000 0.020 0.000 1.117 31 I HN 0.445 nan 8.210 nan 0.000 0.411 32 A N 0.699 123.543 122.820 0.040 0.000 2.343 32 A HA 0.469 4.790 4.320 0.001 0.000 0.308 32 A C -0.837 176.775 177.584 0.047 0.000 1.092 32 A CA -0.566 51.501 52.037 0.050 0.000 0.751 32 A CB 0.727 19.770 19.000 0.070 0.000 1.203 32 A HN 0.230 nan 8.150 nan 0.000 0.452 33 D N 4.795 125.220 120.400 0.042 0.000 2.451 33 D HA 0.164 4.805 4.640 0.001 0.000 0.254 33 D C -1.812 174.519 176.300 0.051 0.000 1.204 33 D CA 0.113 54.137 54.000 0.040 0.000 0.896 33 D CB 0.583 41.404 40.800 0.034 0.000 1.136 33 D HN 0.334 nan 8.370 nan 0.000 0.499 34 P HA -0.013 nan 4.420 nan 0.000 0.267 34 P C -0.393 176.955 177.300 0.081 0.000 1.200 34 P CA -0.205 62.936 63.100 0.068 0.000 0.772 34 P CB 0.815 32.544 31.700 0.050 0.000 0.855 35 V N 3.222 123.213 119.914 0.128 0.000 2.407 35 V HA 0.180 4.301 4.120 0.001 0.000 0.291 35 V C 0.127 176.359 176.094 0.229 0.000 1.018 35 V CA -0.693 61.696 62.300 0.148 0.000 0.842 35 V CB 2.104 33.996 31.823 0.116 0.000 0.996 35 V HN 0.250 nan 8.190 nan 0.000 0.426 36 V N 7.156 127.160 119.914 0.150 0.000 2.350 36 V HA 0.525 4.646 4.120 0.001 0.000 0.276 36 V C -0.136 176.050 176.094 0.154 0.000 1.028 36 V CA -0.266 62.115 62.300 0.134 0.000 0.860 36 V CB 1.258 33.114 31.823 0.056 0.000 0.990 36 V HN 0.618 nan 8.190 nan 0.000 0.453 37 L N 6.988 128.355 121.223 0.240 0.000 2.354 37 L HA 0.656 4.997 4.340 0.001 0.000 0.264 37 L C -2.445 174.495 176.870 0.117 0.000 1.008 37 L CA -2.023 52.942 54.840 0.209 0.000 0.819 37 L CB 3.087 45.338 42.059 0.320 0.000 1.339 37 L HN 0.383 nan 8.230 nan 0.000 0.420 38 P HA 0.197 nan 4.420 nan 0.000 0.276 38 P C -1.198 175.982 177.300 -0.199 0.000 1.244 38 P CA -0.518 62.519 63.100 -0.104 0.000 0.801 38 P CB 1.238 32.893 31.700 -0.074 0.000 1.006 39 A N 1.970 124.486 122.820 -0.506 0.000 2.478 39 A HA 0.303 4.624 4.320 0.001 0.000 0.327 39 A C 0.351 177.767 177.584 -0.281 0.000 1.431 39 A CA -0.513 51.120 52.037 -0.674 0.000 1.014 39 A CB -0.895 17.292 19.000 -1.356 0.000 1.143 39 A HN 0.566 nan 8.150 nan 0.000 0.532 40 C N 3.348 122.616 119.300 -0.053 0.000 3.031 40 C HA 0.278 4.739 4.460 0.001 0.000 0.489 40 C C 2.051 177.058 174.990 0.028 0.000 1.020 40 C CA 0.188 59.195 59.018 -0.018 0.000 1.104 40 C CB -2.085 25.680 27.740 0.042 0.000 1.470 40 C HN 0.908 nan 8.230 nan 0.000 0.583 41 A N 1.317 124.083 122.820 -0.090 0.000 2.024 41 A HA -0.180 4.141 4.320 0.001 0.000 0.220 41 A C 1.787 179.415 177.584 0.073 0.000 1.164 41 A CA 1.813 53.829 52.037 -0.035 0.000 0.643 41 A CB -0.256 18.489 19.000 -0.425 0.000 0.806 41 A HN 0.652 nan 8.150 nan 0.000 0.451 42 D N -1.712 118.698 120.400 0.016 0.000 2.269 42 D HA 0.006 4.646 4.640 0.001 0.000 0.208 42 D C 0.523 176.861 176.300 0.065 0.000 0.963 42 D CA 0.740 54.760 54.000 0.035 0.000 0.864 42 D CB -0.158 40.642 40.800 0.000 0.000 0.936 42 D HN 0.341 nan 8.370 nan 0.000 0.505 43 C N 0.442 119.789 119.300 0.078 0.000 2.291 43 C HA 0.606 5.067 4.460 0.001 0.000 0.322 43 C C 2.043 177.101 174.990 0.114 0.000 1.205 43 C CA -0.720 58.344 59.018 0.078 0.000 1.495 43 C CB -0.853 26.920 27.740 0.055 0.000 2.127 43 C HN 0.319 nan 8.230 nan 0.000 0.452 44 L N 3.892 125.175 121.223 0.100 0.000 1.978 44 L HA -0.140 4.201 4.340 0.001 0.000 0.218 44 L C 2.294 179.195 176.870 0.051 0.000 1.075 44 L CA 3.054 57.942 54.840 0.080 0.000 0.767 44 L CB -1.347 40.695 42.059 -0.028 0.000 0.890 44 L HN 0.803 nan 8.230 nan 0.000 0.434 45 D N -0.569 119.840 120.400 0.015 0.000 2.218 45 D HA -0.083 4.558 4.640 0.001 0.000 0.204 45 D C 2.455 178.793 176.300 0.063 0.000 0.976 45 D CA 1.810 55.816 54.000 0.009 0.000 0.853 45 D CB 0.010 40.810 40.800 0.001 0.000 0.939 45 D HN 0.735 nan 8.370 nan 0.000 0.481 46 K N 0.569 121.022 120.400 0.087 0.000 2.007 46 K HA -0.089 4.231 4.320 0.001 0.000 0.206 46 K C 2.422 179.124 176.600 0.169 0.000 1.047 46 K CA 1.436 57.786 56.287 0.106 0.000 0.937 46 K CB -1.486 31.064 32.500 0.085 0.000 0.718 46 K HN 0.468 nan 8.250 nan 0.000 0.438 47 C N -0.345 119.094 119.300 0.231 0.000 2.475 47 C HA 0.167 4.628 4.460 0.001 0.000 0.279 47 C C 2.387 177.632 174.990 0.423 0.000 1.322 47 C CA 0.673 59.921 59.018 0.383 0.000 1.734 47 C CB -0.913 27.119 27.740 0.487 0.000 2.005 47 C HN 0.475 nan 8.230 nan 0.000 0.495 48 L N 2.514 123.913 121.223 0.294 0.000 2.127 48 L HA 0.123 4.464 4.340 0.001 0.000 0.211 48 L C 2.586 179.623 176.870 0.278 0.000 1.089 48 L CA 2.254 57.216 54.840 0.203 0.000 0.757 48 L CB -1.107 40.898 42.059 -0.090 0.000 0.899 48 L HN 0.504 nan 8.230 nan 0.000 0.434 49 G N -1.622 107.311 108.800 0.221 0.000 2.464 49 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 49 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 49 G C 1.429 176.454 174.900 0.208 0.000 1.138 49 G CA 0.473 45.699 45.100 0.210 0.000 0.793 49 G HN 0.384 nan 8.290 nan 0.000 0.539 50 N N 0.614 119.463 118.700 0.249 0.000 2.142 50 N HA 0.002 4.743 4.740 0.001 0.000 0.186 50 N C 2.278 177.923 175.510 0.224 0.000 1.023 50 N CA 0.464 53.664 53.050 0.251 0.000 0.852 50 N CB -0.347 38.358 38.487 0.363 0.000 0.998 50 N HN 0.268 nan 8.380 nan 0.000 0.424 51 L N 0.332 121.752 121.223 0.329 0.000 2.013 51 L HA -0.172 4.168 4.340 0.001 0.000 0.212 51 L C 2.184 179.185 176.870 0.218 0.000 1.073 51 L CA 0.951 55.954 54.840 0.271 0.000 0.753 51 L CB -0.595 41.664 42.059 0.332 0.000 0.890 51 L HN -0.010 nan 8.230 nan 0.000 0.432 52 V N -0.200 119.903 119.914 0.316 0.000 2.295 52 V HA -0.322 3.799 4.120 0.001 0.000 0.246 52 V C 2.486 178.687 176.094 0.178 0.000 1.049 52 V CA 2.154 64.644 62.300 0.316 0.000 1.024 52 V CB -0.545 31.395 31.823 0.194 0.000 0.648 52 V HN 0.521 nan 8.190 nan 0.000 0.447 53 E N 0.326 120.554 120.200 0.045 0.000 2.051 53 E HA -0.191 4.160 4.350 0.001 0.000 0.192 53 E C 2.295 178.751 176.600 -0.240 0.000 0.991 53 E CA 1.458 57.832 56.400 -0.043 0.000 0.799 53 E CB -0.507 29.181 29.700 -0.018 0.000 0.748 53 E HN 0.565 nan 8.360 nan 0.000 0.449 54 G N 0.182 108.595 108.800 -0.645 0.000 2.446 54 G HA2 -0.268 3.693 3.960 0.001 0.000 0.217 54 G HA3 -0.268 3.693 3.960 0.001 0.000 0.217 54 G C 1.246 175.447 174.900 -1.164 0.000 1.168 54 G CA 0.935 45.057 45.100 -1.630 0.000 0.771 54 G HN 0.243 nan 8.290 nan 0.000 0.551 55 F N 0.985 120.548 119.950 -0.645 0.000 2.206 55 F HA 0.162 4.690 4.527 0.001 0.000 0.298 55 F C 2.689 178.423 175.800 -0.110 0.000 1.090 55 F CA 1.083 58.895 58.000 -0.313 0.000 1.323 55 F CB -0.196 38.543 39.000 -0.436 0.000 1.028 55 F HN 0.036 nan 8.300 nan 0.000 0.492 56 K N 0.095 120.651 120.400 0.260 0.000 2.057 56 K HA -0.157 4.163 4.320 0.001 0.000 0.207 56 K C 2.327 178.981 176.600 0.090 0.000 1.049 56 K CA 1.140 57.572 56.287 0.241 0.000 0.931 56 K CB -0.508 32.097 32.500 0.175 0.000 0.714 56 K HN 0.221 nan 8.250 nan 0.000 0.440 57 A N 1.734 124.552 122.820 -0.004 0.000 1.873 57 A HA -0.212 4.109 4.320 0.001 0.000 0.218 57 A C 2.133 179.724 177.584 0.013 0.000 1.193 57 A CA 1.540 53.566 52.037 -0.018 0.000 0.629 57 A CB -0.683 18.272 19.000 -0.076 0.000 0.826 57 A HN 0.183 nan 8.150 nan 0.000 0.447 58 I N -1.001 119.576 120.570 0.012 0.000 2.113 58 I HA -0.330 3.841 4.170 0.001 0.000 0.238 58 I C 2.844 179.001 176.117 0.067 0.000 1.070 58 I CA 1.923 63.256 61.300 0.055 0.000 1.332 58 I CB -0.544 37.513 38.000 0.095 0.000 1.044 58 I HN 0.552 nan 8.210 nan 0.000 0.402 59 Q N 0.940 120.788 119.800 0.081 0.000 2.142 59 Q HA -0.324 4.017 4.340 0.001 0.000 0.213 59 Q C 2.171 178.214 176.000 0.071 0.000 1.004 59 Q CA 2.619 58.470 55.803 0.081 0.000 0.883 59 Q CB -0.241 28.569 28.738 0.121 0.000 0.939 59 Q HN 0.589 nan 8.270 nan 0.000 0.413 60 A N -0.403 122.457 122.820 0.068 0.000 2.076 60 A HA -0.061 4.259 4.320 0.001 0.000 0.220 60 A C 1.696 179.306 177.584 0.043 0.000 1.160 60 A CA 1.431 53.499 52.037 0.052 0.000 0.653 60 A CB -0.421 18.606 19.000 0.045 0.000 0.801 60 A HN 0.526 nan 8.150 nan 0.000 0.455 61 G N -1.020 107.806 108.800 0.044 0.000 3.936 61 G HA2 0.478 4.439 3.960 0.001 0.000 0.296 61 G HA3 0.478 4.439 3.960 0.001 0.000 0.296 61 G C -0.367 174.558 174.900 0.041 0.000 1.121 61 G CA -0.226 44.897 45.100 0.039 0.000 0.899 61 G HN 0.164 nan 8.290 nan 0.000 0.542 62 L N 0.894 122.144 121.223 0.045 0.000 2.334 62 L HA 0.512 4.853 4.340 0.001 0.000 0.272 62 L C -0.722 176.172 176.870 0.040 0.000 1.020 62 L CA -1.962 52.906 54.840 0.046 0.000 0.812 62 L CB 1.718 43.809 42.059 0.052 0.000 1.264 62 L HN -0.068 nan 8.230 nan 0.000 0.439 63 P HA -0.030 nan 4.420 nan 0.000 0.208 63 P C 0.159 177.481 177.300 0.036 0.000 1.200 63 P CA 0.599 63.721 63.100 0.035 0.000 0.924 63 P CB 0.145 31.866 31.700 0.035 0.000 0.774 64 E N -0.778 119.446 120.200 0.040 0.000 2.359 64 E HA 0.550 4.901 4.350 0.001 0.000 0.255 64 E C 0.220 176.845 176.600 0.042 0.000 1.191 64 E CA -0.412 56.011 56.400 0.039 0.000 0.952 64 E CB 0.257 29.982 29.700 0.042 0.000 1.152 64 E HN 0.468 nan 8.360 nan 0.000 0.496 65 A N 1.529 124.372 122.820 0.040 0.000 2.322 65 A HA 0.575 4.896 4.320 0.001 0.000 0.269 65 A C -2.027 175.581 177.584 0.041 0.000 1.094 65 A CA -1.264 50.797 52.037 0.041 0.000 0.807 65 A CB -0.293 18.730 19.000 0.038 0.000 1.047 65 A HN 0.489 nan 8.150 nan 0.000 0.487 66 P HA 0.273 nan 4.420 nan 0.000 0.278 66 P C 0.306 177.620 177.300 0.023 0.000 1.238 66 P CA -0.246 62.874 63.100 0.032 0.000 0.794 66 P CB 1.120 32.825 31.700 0.009 0.000 0.955 67 V N 0.259 120.192 119.914 0.030 0.000 3.471 67 V HA 0.380 4.500 4.120 0.001 0.000 0.258 67 V C 0.987 177.095 176.094 0.024 0.000 1.192 67 V CA 1.379 63.695 62.300 0.026 0.000 1.116 67 V CB -0.706 31.134 31.823 0.029 0.000 0.792 67 V HN 0.952 nan 8.190 nan 0.000 0.459 68 A N 0.311 123.141 122.820 0.016 0.000 2.361 68 A HA 0.728 5.049 4.320 0.001 0.000 0.297 68 A C -1.751 175.819 177.584 -0.023 0.000 1.036 68 A CA -0.208 51.833 52.037 0.006 0.000 0.589 68 A CB 0.936 20.031 19.000 0.158 0.000 1.418 68 A HN 0.502 nan 8.150 nan 0.000 0.539 69 I N -1.841 118.698 120.570 -0.051 0.000 2.610 69 I HA 0.766 4.937 4.170 0.001 0.000 0.289 69 I C -0.695 175.468 176.117 0.076 0.000 1.163 69 I CA -0.201 61.081 61.300 -0.031 0.000 1.044 69 I CB 2.040 39.831 38.000 -0.347 0.000 1.251 69 I HN 1.083 nan 8.210 nan 0.000 0.424 70 S N 5.355 121.183 115.700 0.214 0.000 2.570 70 S HA 0.959 5.430 4.470 0.001 0.000 0.286 70 S C -0.829 173.921 174.600 0.250 0.000 1.099 70 S CA -0.588 57.698 58.200 0.144 0.000 0.913 70 S CB 2.232 65.591 63.200 0.265 0.000 1.085 70 S HN 1.032 nan 8.310 nan 0.000 0.480 71 F N -1.747 118.307 119.950 0.172 0.000 2.741 71 F HA 0.884 5.411 4.527 0.001 0.000 0.311 71 F C -0.715 175.179 175.800 0.158 0.000 1.149 71 F CA -1.359 56.742 58.000 0.169 0.000 0.930 71 F CB 0.695 39.827 39.000 0.220 0.000 1.312 71 F HN 0.857 nan 8.300 nan 0.000 0.450 72 A N 1.320 124.381 122.820 0.401 0.000 2.304 72 A HA 0.796 5.117 4.320 0.001 0.000 0.301 72 A C -1.774 176.117 177.584 0.512 0.000 1.132 72 A CA -0.412 51.798 52.037 0.288 0.000 0.819 72 A CB 0.641 19.724 19.000 0.139 0.000 1.094 72 A HN 0.793 nan 8.150 nan 0.000 0.492 73 F N 1.950 122.072 119.950 0.287 0.000 2.581 73 F HA 0.510 5.038 4.527 0.001 0.000 0.311 73 F C -1.919 174.013 175.800 0.220 0.000 1.113 73 F CA -1.533 56.630 58.000 0.273 0.000 0.935 73 F CB 2.376 41.581 39.000 0.340 0.000 1.232 73 F HN 0.438 nan 8.300 nan 0.000 0.445 74 P HA -0.082 nan 4.420 nan 0.000 0.219 74 P C 0.357 177.731 177.300 0.124 0.000 1.161 74 P CA 2.407 65.455 63.100 -0.087 0.000 0.909 74 P CB -0.333 31.180 31.700 -0.311 0.000 0.793 75 G N -1.300 107.613 108.800 0.190 0.000 2.894 75 G HA2 -0.161 3.799 3.960 0.001 0.000 0.247 75 G HA3 -0.161 3.799 3.960 0.001 0.000 0.247 75 G C -2.445 172.513 174.900 0.098 0.000 1.442 75 G CA -0.331 44.862 45.100 0.154 0.000 0.897 75 G HN 0.279 nan 8.290 nan 0.000 0.550 76 P HA 0.478 nan 4.420 nan 0.000 0.268 76 P C -0.013 177.278 177.300 -0.014 0.000 1.208 76 P CA 1.057 64.232 63.100 0.125 0.000 0.777 76 P CB 1.139 32.920 31.700 0.134 0.000 0.875 77 A N 1.130 123.855 122.820 -0.159 0.000 2.601 77 A HA 0.358 4.679 4.320 0.001 0.000 0.291 77 A C -1.167 176.231 177.584 -0.310 0.000 1.075 77 A CA -0.569 51.247 52.037 -0.367 0.000 0.671 77 A CB 0.925 19.461 19.000 -0.774 0.000 1.277 77 A HN 0.458 nan 8.150 nan 0.000 0.417 78 D N 0.779 121.058 120.400 -0.202 0.000 2.517 78 D HA 0.281 4.922 4.640 0.001 0.000 0.220 78 D C 0.260 176.504 176.300 -0.094 0.000 1.158 78 D CA 0.026 53.978 54.000 -0.081 0.000 0.992 78 D CB -0.319 40.459 40.800 -0.037 0.000 1.058 78 D HN 0.422 nan 8.370 nan 0.000 0.516 79 Y N 1.447 121.747 120.300 0.001 0.000 2.165 79 Y HA -0.212 4.339 4.550 0.001 0.000 0.286 79 Y C 2.510 178.394 175.900 -0.027 0.000 1.155 79 Y CA 1.362 59.447 58.100 -0.025 0.000 1.164 79 Y CB -0.177 38.255 38.460 -0.047 0.000 0.978 79 Y HN 0.411 nan 8.280 nan 0.000 0.513 80 Q N -0.252 119.634 119.800 0.145 0.000 2.084 80 Q HA -0.161 4.180 4.340 0.001 0.000 0.202 80 Q C 2.246 178.287 176.000 0.068 0.000 0.978 80 Q CA 1.433 57.302 55.803 0.109 0.000 0.844 80 Q CB -0.242 28.555 28.738 0.098 0.000 0.898 80 Q HN 0.464 nan 8.270 nan 0.000 0.426 81 A N -0.474 122.366 122.820 0.034 0.000 2.119 81 A HA 0.199 4.520 4.320 0.001 0.000 0.216 81 A C 1.509 179.081 177.584 -0.021 0.000 1.152 81 A CA 0.898 52.938 52.037 0.005 0.000 0.708 81 A CB -0.526 18.471 19.000 -0.004 0.000 0.805 81 A HN 0.618 nan 8.150 nan 0.000 0.460 82 G N -0.199 108.582 108.800 -0.032 0.000 2.176 82 G HA2 -0.228 3.733 3.960 0.001 0.000 0.252 82 G HA3 -0.228 3.733 3.960 0.001 0.000 0.252 82 G C 0.146 174.993 174.900 -0.088 0.000 1.024 82 G CA 0.403 45.463 45.100 -0.067 0.000 0.755 82 G HN 1.422 nan 8.290 nan 0.000 0.507 83 I N -1.856 118.655 120.570 -0.098 0.000 2.406 83 I HA 0.779 4.950 4.170 0.001 0.000 0.290 83 I C 0.114 176.157 176.117 -0.123 0.000 0.999 83 I CA -1.545 59.697 61.300 -0.097 0.000 1.124 83 I CB 1.447 39.406 38.000 -0.069 0.000 1.289 83 I HN -0.045 nan 8.210 nan 0.000 0.441 84 I N 5.442 125.958 120.570 -0.089 0.000 2.428 84 I HA 0.507 4.678 4.170 0.001 0.000 0.296 84 I C 1.179 177.332 176.117 0.060 0.000 0.985 84 I CA -0.287 60.998 61.300 -0.025 0.000 1.260 84 I CB 1.694 39.773 38.000 0.132 0.000 1.389 84 I HN 0.819 nan 8.210 nan 0.000 0.484 85 G N 2.721 111.555 108.800 0.058 0.000 2.509 85 G HA2 0.162 4.123 3.960 0.001 0.000 0.269 85 G HA3 0.162 4.123 3.960 0.001 0.000 0.269 85 G C -0.705 174.291 174.900 0.160 0.000 1.416 85 G CA -0.468 44.682 45.100 0.083 0.000 1.052 85 G HN 0.574 nan 8.290 nan 0.000 0.542 86 D N 0.960 121.436 120.400 0.127 0.000 2.416 86 D HA 0.224 4.865 4.640 0.001 0.000 0.240 86 D C 0.387 176.767 176.300 0.132 0.000 1.250 86 D CA 0.313 54.401 54.000 0.147 0.000 0.967 86 D CB 0.326 41.190 40.800 0.106 0.000 1.059 86 D HN 0.089 nan 8.370 nan 0.000 0.512 87 L N 3.756 125.071 121.223 0.154 0.000 2.397 87 L HA 0.186 4.526 4.340 0.001 0.000 0.271 87 L C -0.824 176.121 176.870 0.126 0.000 1.148 87 L CA -1.481 53.419 54.840 0.099 0.000 0.825 87 L CB 0.876 42.939 42.059 0.008 0.000 1.117 87 L HN 0.123 nan 8.230 nan 0.000 0.456 88 P HA -0.130 nan 4.420 nan 0.000 0.215 88 P C 0.549 177.888 177.300 0.064 0.000 1.157 88 P CA 1.296 64.434 63.100 0.064 0.000 0.859 88 P CB -0.082 31.635 31.700 0.027 0.000 0.786 89 N N -0.974 117.774 118.700 0.079 0.000 2.521 89 N HA -0.034 4.707 4.740 0.001 0.000 0.188 89 N C -0.521 174.925 175.510 -0.107 0.000 1.146 89 N CA 0.224 53.269 53.050 -0.008 0.000 0.893 89 N CB -0.942 37.522 38.487 -0.039 0.000 0.975 89 N HN 0.137 nan 8.380 nan 0.000 0.451 90 F N 0.410 120.309 119.950 -0.085 0.000 2.646 90 F HA 0.393 4.921 4.527 0.001 0.000 0.364 90 F C -1.718 174.123 175.800 0.068 0.000 1.137 90 F CA -2.286 55.674 58.000 -0.066 0.000 1.085 90 F CB 2.254 41.069 39.000 -0.308 0.000 1.331 90 F HN -0.180 nan 8.300 nan 0.000 0.472 91 P HA -0.080 nan 4.420 nan 0.000 0.221 91 P C 1.260 178.691 177.300 0.218 0.000 1.150 91 P CA 1.103 64.299 63.100 0.159 0.000 0.800 91 P CB 0.265 32.010 31.700 0.076 0.000 0.787 92 S N -1.649 114.226 115.700 0.292 0.000 2.786 92 S HA 0.101 4.572 4.470 0.001 0.000 0.223 92 S C 1.136 175.932 174.600 0.326 0.000 0.956 92 S CA 0.112 58.474 58.200 0.269 0.000 0.961 92 S CB -1.215 62.135 63.200 0.249 0.000 0.784 92 S HN -0.080 nan 8.310 nan 0.000 0.519 93 F N 0.578 120.609 119.950 0.136 0.000 2.682 93 F HA 0.355 4.882 4.527 0.001 0.000 0.308 93 F C 0.603 176.441 175.800 0.064 0.000 1.093 93 F CA -0.611 57.453 58.000 0.106 0.000 1.244 93 F CB 0.502 39.588 39.000 0.143 0.000 1.052 93 F HN -0.070 nan 8.300 nan 0.000 0.573 94 R N 0.285 120.902 120.500 0.194 0.000 2.522 94 R HA 0.415 4.756 4.340 0.001 0.000 0.284 94 R C 1.164 177.494 176.300 0.049 0.000 1.032 94 R CA 0.851 57.019 56.100 0.113 0.000 1.049 94 R CB -0.333 30.022 30.300 0.092 0.000 0.956 94 R HN 0.397 nan 8.270 nan 0.000 0.422 95 G N 0.359 109.181 108.800 0.035 0.000 2.612 95 G HA2 0.038 3.998 3.960 0.001 0.000 0.200 95 G HA3 0.038 3.998 3.960 0.001 0.000 0.200 95 G C 0.318 175.209 174.900 -0.014 0.000 1.053 95 G CA -0.052 45.049 45.100 0.002 0.000 0.707 95 G HN 1.225 nan 8.290 nan 0.000 0.497 96 G N -1.068 107.712 108.800 -0.032 0.000 3.220 96 G HA2 0.417 4.378 3.960 0.001 0.000 0.636 96 G HA3 0.417 4.378 3.960 0.001 0.000 0.636 96 G C -0.729 174.096 174.900 -0.124 0.000 1.226 96 G CA 0.033 45.102 45.100 -0.052 0.000 1.177 96 G HN 1.407 nan 8.290 nan 0.000 0.527 97 V N 2.143 121.942 119.914 -0.192 0.000 2.350 97 V HA 0.668 4.789 4.120 0.001 0.000 0.276 97 V C 1.102 177.078 176.094 -0.196 0.000 1.028 97 V CA 0.057 62.170 62.300 -0.312 0.000 0.860 97 V CB 1.599 32.989 31.823 -0.721 0.000 0.990 97 V HN 1.755 nan 8.190 nan 0.000 0.453 98 A N 5.133 127.866 122.820 -0.144 0.000 3.048 98 A HA 0.237 4.558 4.320 0.001 0.000 0.264 98 A C 1.193 178.764 177.584 -0.022 0.000 1.796 98 A CA -0.117 51.878 52.037 -0.070 0.000 1.445 98 A CB -0.448 18.529 19.000 -0.037 0.000 1.074 98 A HN 0.824 nan 8.150 nan 0.000 0.621 99 L N 1.993 123.189 121.223 -0.045 0.000 2.056 99 L HA 0.026 4.366 4.340 0.001 0.000 0.207 99 L C 2.181 179.122 176.870 0.118 0.000 1.078 99 L CA 2.567 57.435 54.840 0.046 0.000 0.749 99 L CB -1.048 40.981 42.059 -0.049 0.000 0.901 99 L HN 0.484 nan 8.230 nan 0.000 0.433 100 G N -0.106 108.704 108.800 0.017 0.000 2.511 100 G HA2 -0.222 3.739 3.960 0.001 0.000 0.216 100 G HA3 -0.222 3.739 3.960 0.001 0.000 0.216 100 G C -0.567 174.330 174.900 -0.006 0.000 1.218 100 G CA 0.981 46.067 45.100 -0.023 0.000 0.788 100 G HN 0.372 nan 8.290 nan 0.000 0.560 101 P HA -0.114 nan 4.420 nan 0.000 0.216 101 P C 1.600 178.936 177.300 0.060 0.000 1.150 101 P CA 0.738 63.845 63.100 0.011 0.000 0.837 101 P CB -0.128 31.582 31.700 0.017 0.000 0.786 102 F N 0.513 120.447 119.950 -0.027 0.000 2.046 102 F HA -0.197 4.331 4.527 0.001 0.000 0.297 102 F C 1.948 177.766 175.800 0.029 0.000 1.123 102 F CA 1.623 59.619 58.000 -0.007 0.000 1.199 102 F CB -1.181 37.816 39.000 -0.005 0.000 0.972 102 F HN -0.253 nan 8.300 nan 0.000 0.474 103 L N 0.008 121.139 121.223 -0.153 0.000 2.083 103 L HA -0.187 4.154 4.340 0.001 0.000 0.209 103 L C 2.480 179.321 176.870 -0.050 0.000 1.083 103 L CA 1.678 56.439 54.840 -0.132 0.000 0.752 103 L CB -0.805 41.292 42.059 0.063 0.000 0.899 103 L HN 0.224 nan 8.230 nan 0.000 0.433 104 E N -0.092 120.062 120.200 -0.076 0.000 2.153 104 E HA -0.271 4.079 4.350 0.001 0.000 0.194 104 E C 1.641 178.191 176.600 -0.083 0.000 0.988 104 E CA 1.324 57.674 56.400 -0.082 0.000 0.811 104 E CB 0.141 29.780 29.700 -0.101 0.000 0.746 104 E HN 0.406 nan 8.360 nan 0.000 0.466 105 D N 0.125 120.452 120.400 -0.123 0.000 2.110 105 D HA -0.078 4.563 4.640 0.001 0.000 0.202 105 D C 1.758 177.928 176.300 -0.217 0.000 0.975 105 D CA 0.873 54.791 54.000 -0.137 0.000 0.839 105 D CB -0.078 40.656 40.800 -0.109 0.000 0.996 105 D HN 0.150 nan 8.370 nan 0.000 0.464 106 I N -0.639 119.703 120.570 -0.380 0.000 2.850 106 I HA -0.160 4.011 4.170 0.001 0.000 0.266 106 I C 0.925 176.599 176.117 -0.738 0.000 1.257 106 I CA 0.669 61.616 61.300 -0.588 0.000 1.465 106 I CB -0.079 37.409 38.000 -0.853 0.000 1.091 106 I HN 0.033 nan 8.210 nan 0.000 0.467 107 F N -0.924 118.912 119.950 -0.190 0.000 2.834 107 F HA 0.325 4.853 4.527 0.001 0.000 0.332 107 F C 1.825 177.553 175.800 -0.119 0.000 1.056 107 F CA 0.551 58.463 58.000 -0.147 0.000 1.178 107 F CB 0.414 39.307 39.000 -0.178 0.000 1.037 107 F HN 0.060 nan 8.300 nan 0.000 0.580 108 G N 1.844 110.655 108.800 0.018 0.000 2.990 108 G HA2 -0.352 3.608 3.960 0.001 0.000 0.225 108 G HA3 -0.352 3.608 3.960 0.001 0.000 0.225 108 G C 0.654 175.542 174.900 -0.021 0.000 1.304 108 G CA 0.187 45.279 45.100 -0.013 0.000 0.816 108 G HN 0.425 nan 8.290 nan 0.000 0.528 109 I N 1.490 122.056 120.570 -0.007 0.000 3.112 109 I HA 0.476 4.647 4.170 0.001 0.000 0.284 109 I C -1.554 174.492 176.117 -0.118 0.000 1.227 109 I CA -1.538 59.734 61.300 -0.047 0.000 1.369 109 I CB 0.164 38.138 38.000 -0.043 0.000 1.376 109 I HN 0.175 nan 8.210 nan 0.000 0.608 110 P HA 0.197 nan 4.420 nan 0.000 0.277 110 P C -0.705 176.259 177.300 -0.561 0.000 1.240 110 P CA -0.208 62.677 63.100 -0.359 0.000 0.798 110 P CB 1.612 33.093 31.700 -0.364 0.000 0.979 111 V N 0.108 119.607 119.914 -0.693 0.000 2.735 111 V HA 0.728 4.848 4.120 0.001 0.000 0.310 111 V C -1.403 174.182 176.094 -0.849 0.000 1.061 111 V CA -0.903 61.016 62.300 -0.634 0.000 0.913 111 V CB 1.357 32.988 31.823 -0.320 0.000 1.005 111 V HN 0.236 nan 8.190 nan 0.000 0.428 112 F N 4.622 124.460 119.950 -0.186 0.000 2.518 112 F HA 0.753 5.281 4.527 0.001 0.000 0.323 112 F C -0.055 175.504 175.800 -0.401 0.000 1.129 112 F CA -0.774 57.124 58.000 -0.169 0.000 0.920 112 F CB 1.854 40.865 39.000 0.019 0.000 1.160 112 F HN 0.396 nan 8.300 nan 0.000 0.440 113 I N 3.723 124.181 120.570 -0.187 0.000 2.474 113 I HA 0.453 4.624 4.170 0.001 0.000 0.294 113 I C -0.640 175.483 176.117 0.010 0.000 1.005 113 I CA -0.635 60.514 61.300 -0.250 0.000 1.113 113 I CB 1.852 39.735 38.000 -0.194 0.000 1.289 113 I HN 0.607 nan 8.210 nan 0.000 0.436 114 N N 3.194 121.837 118.700 -0.095 0.000 2.647 114 N HA 0.333 5.074 4.740 0.001 0.000 0.266 114 N C -1.491 173.707 175.510 -0.519 0.000 1.373 114 N CA -0.734 52.028 53.050 -0.479 0.000 0.807 114 N CB 2.075 40.226 38.487 -0.560 0.000 1.513 114 N HN 0.628 nan 8.380 nan 0.000 0.505 115 N N -0.503 117.689 118.700 -0.847 0.000 2.495 115 N HA 0.202 4.943 4.740 0.001 0.000 0.280 115 N C 0.111 175.523 175.510 -0.164 0.000 1.168 115 N CA -0.109 52.721 53.050 -0.368 0.000 0.978 115 N CB 0.655 38.961 38.487 -0.302 0.000 1.191 115 N HN 0.290 nan 8.380 nan 0.000 0.497 116 D N 0.764 121.132 120.400 -0.053 0.000 2.126 116 D HA -0.141 4.499 4.640 0.001 0.000 0.190 116 D C 1.874 178.190 176.300 0.026 0.000 1.001 116 D CA 2.333 56.328 54.000 -0.008 0.000 0.841 116 D CB -0.836 39.953 40.800 -0.018 0.000 0.949 116 D HN 0.820 nan 8.370 nan 0.000 0.446 117 G N -0.178 108.633 108.800 0.017 0.000 2.469 117 G HA2 -0.290 3.671 3.960 0.001 0.000 0.219 117 G HA3 -0.290 3.671 3.960 0.001 0.000 0.219 117 G C 1.836 176.802 174.900 0.109 0.000 1.150 117 G CA 1.418 46.568 45.100 0.082 0.000 0.763 117 G HN 0.280 nan 8.290 nan 0.000 0.561 118 S N 0.497 116.192 115.700 -0.009 0.000 2.348 118 S HA -0.010 4.461 4.470 0.001 0.000 0.221 118 S C 2.301 176.882 174.600 -0.032 0.000 1.033 118 S CA 0.974 59.133 58.200 -0.067 0.000 1.010 118 S CB -0.364 62.693 63.200 -0.238 0.000 0.891 118 S HN 0.305 nan 8.310 nan 0.000 0.442 119 L N 0.208 121.394 121.223 -0.061 0.000 2.127 119 L HA -0.132 4.209 4.340 0.001 0.000 0.211 119 L C 2.277 179.231 176.870 0.140 0.000 1.089 119 L CA 1.237 56.079 54.840 0.003 0.000 0.757 119 L CB -0.511 41.542 42.059 -0.009 0.000 0.899 119 L HN 0.270 nan 8.230 nan 0.000 0.434 120 F N 0.902 120.866 119.950 0.024 0.000 2.113 120 F HA -0.176 4.352 4.527 0.001 0.000 0.297 120 F C 2.442 178.278 175.800 0.061 0.000 1.103 120 F CA 1.239 59.265 58.000 0.043 0.000 1.248 120 F CB -0.370 38.646 39.000 0.026 0.000 0.999 120 F HN -0.024 nan 8.300 nan 0.000 0.475 121 A N -0.577 122.204 122.820 -0.065 0.000 1.902 121 A HA -0.239 4.082 4.320 0.001 0.000 0.217 121 A C 2.165 179.704 177.584 -0.075 0.000 1.181 121 A CA 1.701 53.649 52.037 -0.149 0.000 0.623 121 A CB -1.727 17.289 19.000 0.026 0.000 0.818 121 A HN 0.586 nan 8.150 nan 0.000 0.443 122 Y N 0.743 120.988 120.300 -0.092 0.000 2.128 122 Y HA -0.104 4.446 4.550 0.001 0.000 0.284 122 Y C 2.590 178.463 175.900 -0.044 0.000 1.154 122 Y CA 1.456 59.534 58.100 -0.037 0.000 1.149 122 Y CB -0.829 37.629 38.460 -0.004 0.000 0.976 122 Y HN 0.264 nan 8.280 nan 0.000 0.505 123 G N -0.200 108.637 108.800 0.062 0.000 2.491 123 G HA2 -0.270 3.691 3.960 0.001 0.000 0.218 123 G HA3 -0.270 3.691 3.960 0.001 0.000 0.218 123 G C 1.534 176.364 174.900 -0.117 0.000 1.180 123 G CA 1.195 46.291 45.100 -0.007 0.000 0.774 123 G HN 0.378 nan 8.290 nan 0.000 0.562 124 E N 0.765 120.815 120.200 -0.249 0.000 2.204 124 E HA -0.011 4.340 4.350 0.001 0.000 0.194 124 E C 2.803 179.304 176.600 -0.166 0.000 0.989 124 E CA 0.865 57.113 56.400 -0.252 0.000 0.824 124 E CB -0.284 29.155 29.700 -0.435 0.000 0.756 124 E HN 0.421 nan 8.360 nan 0.000 0.477 125 A N 0.513 123.230 122.820 -0.172 0.000 1.970 125 A HA -0.018 4.303 4.320 0.001 0.000 0.216 125 A C 2.104 179.603 177.584 -0.142 0.000 1.170 125 A CA 0.788 52.740 52.037 -0.142 0.000 0.645 125 A CB -0.114 18.793 19.000 -0.156 0.000 0.816 125 A HN 0.179 nan 8.150 nan 0.000 0.447 126 L N -2.559 118.558 121.223 -0.176 0.000 2.749 126 L HA 0.160 4.500 4.340 0.001 0.000 0.242 126 L C 1.739 178.587 176.870 -0.036 0.000 1.103 126 L CA 0.818 55.581 54.840 -0.128 0.000 0.906 126 L CB 0.268 42.198 42.059 -0.215 0.000 1.228 126 L HN 0.208 nan 8.230 nan 0.000 0.517 127 T N -0.913 113.623 114.554 -0.031 0.000 3.028 127 T HA 0.242 4.593 4.350 0.001 0.000 0.250 127 T C 1.199 175.897 174.700 -0.003 0.000 0.979 127 T CA 0.527 62.637 62.100 0.016 0.000 1.004 127 T CB 0.689 69.586 68.868 0.049 0.000 1.120 127 T HN 0.311 nan 8.240 nan 0.000 0.482 128 G N 1.691 110.470 108.800 -0.036 0.000 3.372 128 G HA2 0.262 4.223 3.960 0.001 0.000 0.178 128 G HA3 0.262 4.223 3.960 0.001 0.000 0.178 128 G C 1.540 176.420 174.900 -0.034 0.000 1.817 128 G CA 0.484 45.562 45.100 -0.036 0.000 0.996 128 G HN 0.283 nan 8.290 nan 0.000 0.559 129 V N -1.175 118.712 119.914 -0.045 0.000 2.358 129 V HA -0.044 4.077 4.120 0.001 0.000 0.246 129 V C 2.694 178.779 176.094 -0.016 0.000 1.047 129 V CA 1.748 64.031 62.300 -0.029 0.000 1.035 129 V CB -0.887 30.917 31.823 -0.032 0.000 0.658 129 V HN 0.288 nan 8.190 nan 0.000 0.452 130 L N 1.405 122.612 121.223 -0.026 0.000 2.013 130 L HA -0.012 4.329 4.340 0.001 0.000 0.212 130 L C 0.127 177.016 176.870 0.031 0.000 1.073 130 L CA 2.621 57.465 54.840 0.005 0.000 0.753 130 L CB -1.698 40.357 42.059 -0.007 0.000 0.890 130 L HN 0.290 nan 8.230 nan 0.000 0.432 131 P HA -0.138 nan 4.420 nan 0.000 0.216 131 P C 1.353 178.671 177.300 0.029 0.000 1.153 131 P CA 1.392 64.503 63.100 0.018 0.000 0.848 131 P CB 0.007 31.707 31.700 -0.001 0.000 0.787 132 E N -0.529 119.680 120.200 0.016 0.000 2.058 132 E HA -0.173 4.178 4.350 0.001 0.000 0.194 132 E C 1.976 178.602 176.600 0.043 0.000 0.997 132 E CA 1.047 57.451 56.400 0.007 0.000 0.801 132 E CB -0.589 29.099 29.700 -0.020 0.000 0.746 132 E HN 0.138 nan 8.360 nan 0.000 0.450 133 I N 1.808 122.426 120.570 0.081 0.000 2.163 133 I HA -0.261 3.910 4.170 0.001 0.000 0.243 133 I C 1.957 178.235 176.117 0.270 0.000 1.085 133 I CA 1.304 62.728 61.300 0.206 0.000 1.347 133 I CB -1.214 36.889 38.000 0.172 0.000 1.044 133 I HN 0.147 nan 8.210 nan 0.000 0.408 134 N N 1.108 119.923 118.700 0.190 0.000 2.166 134 N HA -0.197 4.544 4.740 0.001 0.000 0.186 134 N C 1.950 177.543 175.510 0.140 0.000 1.019 134 N CA 1.293 54.451 53.050 0.180 0.000 0.856 134 N CB -0.325 38.240 38.487 0.129 0.000 0.993 134 N HN 0.531 nan 8.380 nan 0.000 0.426 135 R N 0.969 121.531 120.500 0.103 0.000 2.073 135 R HA 0.057 4.398 4.340 0.001 0.000 0.229 135 R C 2.129 178.488 176.300 0.098 0.000 1.120 135 R CA 1.000 57.145 56.100 0.074 0.000 0.967 135 R CB -0.347 29.976 30.300 0.039 0.000 0.862 135 R HN -0.020 nan 8.270 nan 0.000 0.436 136 R N 0.528 121.103 120.500 0.125 0.000 2.152 136 R HA -0.002 4.339 4.340 0.001 0.000 0.232 136 R C 2.099 178.582 176.300 0.306 0.000 1.117 136 R CA 1.208 57.395 56.100 0.146 0.000 0.981 136 R CB -0.183 30.120 30.300 0.005 0.000 0.870 136 R HN 0.311 nan 8.270 nan 0.000 0.451 137 L N -0.511 120.903 121.223 0.317 0.000 2.007 137 L HA -0.112 4.229 4.340 0.001 0.000 0.205 137 L C 2.561 179.506 176.870 0.125 0.000 1.073 137 L CA 1.349 56.327 54.840 0.230 0.000 0.744 137 L CB -0.406 41.765 42.059 0.187 0.000 0.898 137 L HN 0.119 nan 8.230 nan 0.000 0.435 138 R N -0.050 120.507 120.500 0.095 0.000 2.096 138 R HA -0.261 4.079 4.340 0.001 0.000 0.240 138 R C 2.241 178.572 176.300 0.052 0.000 1.139 138 R CA 2.033 58.166 56.100 0.054 0.000 0.952 138 R CB -0.472 29.852 30.300 0.041 0.000 0.854 138 R HN 0.431 nan 8.270 nan 0.000 0.436 139 E N 0.504 120.742 120.200 0.064 0.000 2.097 139 E HA -0.201 4.149 4.350 0.001 0.000 0.196 139 E C 1.505 178.141 176.600 0.060 0.000 1.000 139 E CA 1.423 57.854 56.400 0.052 0.000 0.804 139 E CB -0.062 29.666 29.700 0.047 0.000 0.740 139 E HN 0.392 nan 8.360 nan 0.000 0.454 140 A N -0.053 122.823 122.820 0.094 0.000 2.235 140 A HA 0.193 4.514 4.320 0.001 0.000 0.208 140 A C 1.647 179.261 177.584 0.049 0.000 1.172 140 A CA 1.014 53.106 52.037 0.092 0.000 0.786 140 A CB -0.497 18.598 19.000 0.158 0.000 0.804 140 A HN 0.531 nan 8.150 nan 0.000 0.479 141 G N -0.977 107.845 108.800 0.036 0.000 2.136 141 G HA2 -0.207 3.754 3.960 0.001 0.000 0.242 141 G HA3 -0.207 3.754 3.960 0.001 0.000 0.242 141 G C 0.329 175.227 174.900 -0.003 0.000 0.989 141 G CA 0.550 45.659 45.100 0.014 0.000 0.682 141 G HN 1.089 nan 8.290 nan 0.000 0.522 142 S N -0.482 115.215 115.700 -0.005 0.000 2.585 142 S HA 0.609 5.079 4.470 0.001 0.000 0.277 142 S C 1.773 176.350 174.600 -0.039 0.000 1.241 142 S CA 0.830 59.005 58.200 -0.041 0.000 1.041 142 S CB 1.047 64.203 63.200 -0.073 0.000 0.987 142 S HN 0.971 nan 8.310 nan 0.000 0.512 143 T N 1.339 115.857 114.554 -0.060 0.000 3.081 143 T HA 0.207 4.558 4.350 0.001 0.000 0.255 143 T C 0.602 175.254 174.700 -0.081 0.000 1.113 143 T CA 0.212 62.279 62.100 -0.056 0.000 1.082 143 T CB -0.159 68.678 68.868 -0.052 0.000 0.939 143 T HN 0.508 nan 8.240 nan 0.000 0.506 144 K N 1.658 121.988 120.400 -0.117 0.000 2.322 144 K HA 0.568 4.889 4.320 0.001 0.000 0.283 144 K C -0.139 176.382 176.600 -0.131 0.000 1.042 144 K CA -0.252 55.924 56.287 -0.185 0.000 0.958 144 K CB 0.465 32.800 32.500 -0.276 0.000 0.984 144 K HN 0.368 nan 8.250 nan 0.000 0.473 145 R N 3.369 123.761 120.500 -0.180 0.000 2.575 145 R HA 0.338 4.679 4.340 0.001 0.000 0.293 145 R C -1.754 174.449 176.300 -0.162 0.000 0.983 145 R CA -0.627 55.436 56.100 -0.062 0.000 0.887 145 R CB 0.495 30.783 30.300 -0.020 0.000 1.184 145 R HN 0.608 nan 8.270 nan 0.000 0.445 146 Y N 1.483 121.801 120.300 0.029 0.000 2.326 146 Y HA 0.333 4.884 4.550 0.001 0.000 0.337 146 Y C 1.157 177.074 175.900 0.028 0.000 1.023 146 Y CA -0.370 57.754 58.100 0.039 0.000 1.143 146 Y CB 2.338 40.849 38.460 0.085 0.000 1.183 146 Y HN 0.736 nan 8.280 nan 0.000 0.485 147 K N 0.796 121.270 120.400 0.122 0.000 2.391 147 K HA 0.177 4.498 4.320 0.001 0.000 0.197 147 K C -0.459 176.189 176.600 0.080 0.000 1.087 147 K CA -0.003 56.329 56.287 0.075 0.000 1.012 147 K CB 0.491 33.009 32.500 0.030 0.000 0.925 147 K HN 0.430 nan 8.250 nan 0.000 0.547 148 N N 1.620 120.388 118.700 0.113 0.000 2.408 148 N HA 0.288 5.029 4.740 0.001 0.000 0.280 148 N C -1.488 174.080 175.510 0.096 0.000 1.002 148 N CA -0.425 52.682 53.050 0.095 0.000 0.907 148 N CB 1.610 40.152 38.487 0.092 0.000 1.161 148 N HN -0.041 nan 8.380 nan 0.000 0.488 149 L N 2.174 123.433 121.223 0.060 0.000 2.385 149 L HA 0.597 4.938 4.340 0.001 0.000 0.273 149 L C -1.650 175.239 176.870 0.032 0.000 0.990 149 L CA -0.922 53.939 54.840 0.035 0.000 0.821 149 L CB 1.723 43.781 42.059 -0.001 0.000 1.279 149 L HN 0.408 nan 8.230 nan 0.000 0.412 150 L N 4.824 126.065 121.223 0.031 0.000 2.318 150 L HA 0.841 5.182 4.340 0.001 0.000 0.277 150 L C -0.155 176.747 176.870 0.053 0.000 1.008 150 L CA 0.007 54.872 54.840 0.042 0.000 0.846 150 L CB 1.048 43.133 42.059 0.045 0.000 1.220 150 L HN 0.673 nan 8.230 nan 0.000 0.423 151 G N 4.502 113.351 108.800 0.080 0.000 2.343 151 G HA2 0.591 4.552 3.960 0.001 0.000 0.319 151 G HA3 0.591 4.552 3.960 0.001 0.000 0.319 151 G C -1.084 174.005 174.900 0.315 0.000 1.126 151 G CA -0.217 44.999 45.100 0.193 0.000 0.889 151 G HN 0.932 nan 8.290 nan 0.000 0.457 152 V N 0.134 120.251 119.914 0.338 0.000 2.709 152 V HA 0.860 4.981 4.120 0.001 0.000 0.308 152 V C -0.051 176.078 176.094 0.058 0.000 1.062 152 V CA -0.735 61.668 62.300 0.171 0.000 0.901 152 V CB 1.478 33.397 31.823 0.160 0.000 1.003 152 V HN 0.956 nan 8.190 nan 0.000 0.425 153 T N 2.924 117.432 114.554 -0.076 0.000 2.743 153 T HA 0.681 5.032 4.350 0.001 0.000 0.292 153 T C -0.325 174.401 174.700 0.044 0.000 0.972 153 T CA -0.498 61.478 62.100 -0.207 0.000 0.967 153 T CB 0.788 69.444 68.868 -0.353 0.000 0.926 153 T HN 0.718 nan 8.240 nan 0.000 0.459 154 L N 4.206 125.462 121.223 0.054 0.000 2.261 154 L HA 0.669 5.009 4.340 0.001 0.000 0.289 154 L C 0.960 177.850 176.870 0.033 0.000 1.059 154 L CA -0.194 54.698 54.840 0.087 0.000 0.816 154 L CB 0.387 42.498 42.059 0.086 0.000 1.191 154 L HN 1.093 nan 8.230 nan 0.000 0.431 155 G N 0.357 109.174 108.800 0.027 0.000 2.696 155 G HA2 0.012 3.973 3.960 0.001 0.000 0.151 155 G HA3 0.012 3.973 3.960 0.001 0.000 0.151 155 G C 0.492 175.387 174.900 -0.008 0.000 1.197 155 G CA 0.478 45.576 45.100 -0.003 0.000 1.053 155 G HN 0.321 nan 8.290 nan 0.000 0.546 156 T N -0.406 114.132 114.554 -0.027 0.000 2.721 156 T HA 0.171 4.522 4.350 0.001 0.000 0.268 156 T C 1.153 175.834 174.700 -0.032 0.000 1.038 156 T CA 2.895 64.973 62.100 -0.037 0.000 1.145 156 T CB -0.835 68.001 68.868 -0.053 0.000 0.858 156 T HN 1.284 nan 8.240 nan 0.000 0.459 157 G N -1.009 107.781 108.800 -0.017 0.000 3.135 157 G HA2 0.528 4.489 3.960 0.001 0.000 0.278 157 G HA3 0.528 4.489 3.960 0.001 0.000 0.278 157 G C -1.555 173.433 174.900 0.148 0.000 1.302 157 G CA -0.670 44.441 45.100 0.018 0.000 0.880 157 G HN 0.123 nan 8.290 nan 0.000 0.574 158 F N 2.110 122.058 119.950 -0.005 0.000 2.449 158 F HA 0.607 5.135 4.527 0.001 0.000 0.329 158 F C 0.591 176.433 175.800 0.071 0.000 1.245 158 F CA -1.613 56.417 58.000 0.051 0.000 1.193 158 F CB 0.317 39.385 39.000 0.113 0.000 1.425 158 F HN 0.525 nan 8.300 nan 0.000 0.544 159 G N 1.644 110.482 108.800 0.062 0.000 2.572 159 G HA2 0.631 4.592 3.960 0.001 0.000 0.261 159 G HA3 0.631 4.592 3.960 0.001 0.000 0.261 159 G C -1.173 173.690 174.900 -0.060 0.000 1.197 159 G CA 0.116 45.193 45.100 -0.038 0.000 0.870 159 G HN 0.949 nan 8.290 nan 0.000 0.548 160 A N -0.994 121.830 122.820 0.006 0.000 2.597 160 A HA 0.883 5.204 4.320 0.001 0.000 0.292 160 A C -0.308 177.339 177.584 0.104 0.000 1.057 160 A CA 0.019 52.079 52.037 0.039 0.000 0.674 160 A CB 1.358 20.316 19.000 -0.071 0.000 1.278 160 A HN 2.006 nan 8.150 nan 0.000 0.416 161 G N -0.802 108.068 108.800 0.116 0.000 2.659 161 G HA2 0.663 4.624 3.960 0.001 0.000 0.296 161 G HA3 0.663 4.624 3.960 0.001 0.000 0.296 161 G C -1.832 173.109 174.900 0.068 0.000 1.369 161 G CA -0.524 44.628 45.100 0.086 0.000 0.937 161 G HN 1.307 nan 8.290 nan 0.000 0.485 162 V N 0.720 120.662 119.914 0.048 0.000 2.531 162 V HA 0.567 4.688 4.120 0.001 0.000 0.301 162 V C -0.515 175.617 176.094 0.062 0.000 1.034 162 V CA -0.657 61.672 62.300 0.048 0.000 0.865 162 V CB 1.796 33.641 31.823 0.036 0.000 0.995 162 V HN 0.615 nan 8.190 nan 0.000 0.424 163 V N 5.931 125.887 119.914 0.070 0.000 2.448 163 V HA 0.514 4.635 4.120 0.001 0.000 0.295 163 V C -0.474 175.664 176.094 0.074 0.000 1.025 163 V CA -0.537 61.820 62.300 0.095 0.000 0.859 163 V CB 1.879 33.758 31.823 0.093 0.000 0.988 163 V HN 0.593 nan 8.190 nan 0.000 0.431 164 I N 3.940 124.558 120.570 0.079 0.000 2.330 164 I HA 0.308 4.478 4.170 0.001 0.000 0.286 164 I C 0.516 176.668 176.117 0.059 0.000 1.025 164 I CA -0.223 61.114 61.300 0.062 0.000 1.197 164 I CB 0.532 38.565 38.000 0.054 0.000 1.358 164 I HN 0.760 nan 8.210 nan 0.000 0.467 165 D N 5.801 126.229 120.400 0.047 0.000 2.755 165 D HA -0.210 4.431 4.640 0.001 0.000 0.227 165 D C 1.352 177.676 176.300 0.040 0.000 1.211 165 D CA 1.593 55.614 54.000 0.034 0.000 0.663 165 D CB -0.526 40.289 40.800 0.025 0.000 0.983 165 D HN 1.097 nan 8.370 nan 0.000 0.407 166 G N 0.083 108.910 108.800 0.045 0.000 2.284 166 G HA2 -0.303 3.658 3.960 0.001 0.000 0.247 166 G HA3 -0.303 3.658 3.960 0.001 0.000 0.247 166 G C 0.034 175.057 174.900 0.204 0.000 1.012 166 G CA 0.333 45.474 45.100 0.067 0.000 0.618 166 G HN 0.476 nan 8.290 nan 0.000 0.521 167 E N 0.747 121.048 120.200 0.168 0.000 2.089 167 E HA 0.438 4.789 4.350 0.001 0.000 0.284 167 E C 0.176 176.895 176.600 0.199 0.000 1.023 167 E CA -0.788 55.730 56.400 0.196 0.000 0.819 167 E CB 1.487 31.259 29.700 0.119 0.000 1.076 167 E HN 0.337 nan 8.360 nan 0.000 0.396 168 L N 4.164 125.539 121.223 0.253 0.000 2.513 168 L HA 0.002 4.343 4.340 0.001 0.000 0.272 168 L C -0.040 176.878 176.870 0.080 0.000 1.187 168 L CA 0.394 55.328 54.840 0.157 0.000 0.895 168 L CB 0.200 42.289 42.059 0.050 0.000 1.147 168 L HN 0.522 nan 8.230 nan 0.000 0.483 169 L N 6.868 128.122 121.223 0.050 0.000 2.401 169 L HA 0.174 4.515 4.340 0.001 0.000 0.283 169 L C 1.310 178.171 176.870 -0.016 0.000 1.151 169 L CA 0.017 54.870 54.840 0.022 0.000 0.942 169 L CB -0.257 41.813 42.059 0.019 0.000 1.283 169 L HN 0.784 nan 8.230 nan 0.000 0.442 170 R N 3.246 123.739 120.500 -0.012 0.000 2.073 170 R HA 0.128 4.469 4.340 0.001 0.000 0.229 170 R C 0.847 177.116 176.300 -0.052 0.000 1.120 170 R CA 0.553 56.632 56.100 -0.036 0.000 0.967 170 R CB -0.203 30.097 30.300 -0.000 0.000 0.862 170 R HN 0.832 nan 8.270 nan 0.000 0.436 171 G N 0.938 109.718 108.800 -0.034 0.000 2.712 171 G HA2 -0.173 3.788 3.960 0.001 0.000 0.686 171 G HA3 -0.173 3.788 3.960 0.001 0.000 0.686 171 G C -0.560 174.327 174.900 -0.022 0.000 1.321 171 G CA -0.328 44.745 45.100 -0.045 0.000 0.813 171 G HN 0.173 nan 8.290 nan 0.000 0.599 172 D N 0.309 120.700 120.400 -0.015 0.000 2.347 172 D HA -0.010 4.631 4.640 0.001 0.000 0.215 172 D C 1.663 177.966 176.300 0.005 0.000 0.976 172 D CA 1.005 55.005 54.000 0.001 0.000 0.884 172 D CB 0.091 40.892 40.800 0.003 0.000 0.915 172 D HN 0.492 nan 8.370 nan 0.000 0.526 173 N N -0.428 118.269 118.700 -0.005 0.000 2.291 173 N HA 0.321 5.062 4.740 0.001 0.000 0.244 173 N C -0.006 175.516 175.510 0.020 0.000 1.216 173 N CA 0.184 53.241 53.050 0.012 0.000 0.879 173 N CB 1.192 39.690 38.487 0.018 0.000 1.167 173 N HN -0.100 nan 8.380 nan 0.000 0.515 174 A N 0.346 123.175 122.820 0.015 0.000 2.783 174 A HA -0.197 4.124 4.320 0.001 0.000 0.292 174 A C 0.966 178.530 177.584 -0.033 0.000 1.495 174 A CA 1.151 53.219 52.037 0.051 0.000 0.787 174 A CB -1.758 17.343 19.000 0.168 0.000 1.017 174 A HN 0.475 nan 8.150 nan 0.000 0.516 175 A N -0.763 121.928 122.820 -0.214 0.000 2.594 175 A HA 0.609 4.929 4.320 0.001 0.000 0.292 175 A C 0.973 178.122 177.584 -0.725 0.000 1.026 175 A CA 0.961 52.593 52.037 -0.676 0.000 0.983 175 A CB -0.436 18.294 19.000 -0.450 0.000 1.233 175 A HN 2.104 nan 8.150 nan 0.000 0.519 176 G N -1.371 107.208 108.800 -0.368 0.000 2.527 176 G HA2 0.488 4.449 3.960 0.001 0.000 0.248 176 G HA3 0.488 4.449 3.960 0.001 0.000 0.248 176 G C 1.162 175.945 174.900 -0.194 0.000 1.231 176 G CA 0.330 45.296 45.100 -0.223 0.000 0.838 176 G HN 1.618 nan 8.290 nan 0.000 0.570 177 G N -0.551 108.202 108.800 -0.079 0.000 2.168 177 G HA2 -0.272 3.689 3.960 0.001 0.000 0.257 177 G HA3 -0.272 3.689 3.960 0.001 0.000 0.257 177 G C 0.245 175.221 174.900 0.127 0.000 0.997 177 G CA 0.437 45.544 45.100 0.013 0.000 0.708 177 G HN 0.636 nan 8.290 nan 0.000 0.520 178 Y N -0.380 119.934 120.300 0.024 0.000 2.442 178 Y HA 0.358 4.908 4.550 0.001 0.000 0.330 178 Y C 1.582 177.437 175.900 -0.074 0.000 1.129 178 Y CA -0.343 57.787 58.100 0.049 0.000 1.365 178 Y CB 1.393 39.887 38.460 0.057 0.000 1.233 178 Y HN 0.456 nan 8.280 nan 0.000 0.529 179 V N 1.150 121.080 119.914 0.027 0.000 3.451 179 V HA 0.023 4.143 4.120 0.001 0.000 0.288 179 V C 1.318 177.311 176.094 -0.167 0.000 1.502 179 V CA -0.161 62.044 62.300 -0.158 0.000 1.026 179 V CB -0.409 31.207 31.823 -0.345 0.000 0.840 179 V HN 0.892 nan 8.190 nan 0.000 0.437 180 W N 1.860 123.048 121.300 -0.186 0.000 2.425 180 W HA -0.031 4.630 4.660 0.001 0.000 0.277 180 W C 1.719 178.268 176.519 0.051 0.000 1.231 180 W CA 1.174 58.502 57.345 -0.029 0.000 1.248 180 W CB -1.312 28.097 29.460 -0.084 0.000 1.117 180 W HN 0.606 nan 8.180 nan 0.000 0.568 181 C N 0.704 119.463 119.300 -0.902 0.000 2.780 181 C HA 0.525 4.986 4.460 0.001 0.000 0.287 181 C C 1.140 175.918 174.990 -0.355 0.000 1.288 181 C CA -1.037 57.460 59.018 -0.868 0.000 1.713 181 C CB -1.837 25.001 27.740 -1.503 0.000 1.955 181 C HN 0.061 nan 8.230 nan 0.000 0.613 182 L N 1.547 122.665 121.223 -0.176 0.000 2.476 182 L HA 0.216 4.556 4.340 0.001 0.000 0.264 182 L C 1.046 177.916 176.870 0.000 0.000 1.224 182 L CA -0.004 54.801 54.840 -0.058 0.000 0.821 182 L CB 0.291 42.357 42.059 0.011 0.000 1.101 182 L HN 0.337 nan 8.230 nan 0.000 0.488 183 R N 1.734 122.244 120.500 0.016 0.000 2.537 183 R HA 0.002 4.342 4.340 0.001 0.000 0.280 183 R C -0.014 176.339 176.300 0.088 0.000 1.058 183 R CA -0.341 55.787 56.100 0.046 0.000 1.057 183 R CB 0.347 30.667 30.300 0.033 0.000 0.973 183 R HN 0.533 nan 8.270 nan 0.000 0.438 184 N N 3.305 122.082 118.700 0.129 0.000 2.497 184 N HA -0.041 4.700 4.740 0.001 0.000 0.271 184 N C 0.453 176.041 175.510 0.130 0.000 1.142 184 N CA 0.259 53.410 53.050 0.167 0.000 0.965 184 N CB 1.420 40.064 38.487 0.260 0.000 1.077 184 N HN 0.620 nan 8.380 nan 0.000 0.462 185 K N 3.353 123.810 120.400 0.096 0.000 2.001 185 K HA -0.055 4.266 4.320 0.001 0.000 0.208 185 K C 0.807 177.399 176.600 -0.012 0.000 1.048 185 K CA 1.157 57.469 56.287 0.042 0.000 0.932 185 K CB 0.143 32.662 32.500 0.032 0.000 0.715 185 K HN 0.474 nan 8.250 nan 0.000 0.437 186 K N -0.457 119.900 120.400 -0.072 0.000 2.404 186 K HA -0.001 4.320 4.320 0.001 0.000 0.194 186 K C -0.523 175.713 176.600 -0.607 0.000 1.023 186 K CA 0.198 56.283 56.287 -0.337 0.000 1.094 186 K CB 0.436 32.654 32.500 -0.470 0.000 0.841 186 K HN 0.184 nan 8.250 nan 0.000 0.523 187 Y N -0.953 119.393 120.300 0.077 0.000 2.634 187 Y HA 0.197 4.748 4.550 0.001 0.000 0.300 187 Y C -2.220 173.788 175.900 0.179 0.000 0.977 187 Y CA -2.075 56.111 58.100 0.143 0.000 1.134 187 Y CB 0.932 39.474 38.460 0.137 0.000 1.161 187 Y HN -0.010 nan 8.280 nan 0.000 0.623 188 P HA -0.272 nan 4.420 nan 0.000 0.219 188 P C 1.542 178.898 177.300 0.093 0.000 1.151 188 P CA 2.691 65.859 63.100 0.114 0.000 0.850 188 P CB 0.323 32.060 31.700 0.062 0.000 0.784 189 E N -2.290 117.967 120.200 0.096 0.000 2.427 189 E HA -0.052 4.299 4.350 0.001 0.000 0.196 189 E C 0.430 176.871 176.600 -0.264 0.000 1.028 189 E CA 0.656 56.993 56.400 -0.105 0.000 0.864 189 E CB -0.901 28.678 29.700 -0.201 0.000 0.813 189 E HN 0.327 nan 8.360 nan 0.000 0.514 190 Y N -0.985 119.364 120.300 0.082 0.000 2.650 190 Y HA 0.566 5.117 4.550 0.001 0.000 0.331 190 Y C 0.656 176.596 175.900 0.066 0.000 1.082 190 Y CA -1.582 56.556 58.100 0.063 0.000 1.171 190 Y CB 1.409 39.894 38.460 0.042 0.000 1.326 190 Y HN 0.204 nan 8.280 nan 0.000 0.513 191 I N -0.706 120.012 120.570 0.247 0.000 2.797 191 I HA 0.344 4.515 4.170 0.001 0.000 0.310 191 I C 1.034 177.264 176.117 0.189 0.000 0.990 191 I CA -0.866 60.529 61.300 0.158 0.000 1.228 191 I CB 1.226 39.299 38.000 0.122 0.000 1.406 191 I HN 0.581 nan 8.210 nan 0.000 0.534 192 V N -0.522 119.503 119.914 0.185 0.000 2.626 192 V HA -0.158 3.963 4.120 0.001 0.000 0.252 192 V C 2.081 178.299 176.094 0.205 0.000 1.067 192 V CA 1.776 64.200 62.300 0.206 0.000 1.081 192 V CB -1.261 30.722 31.823 0.268 0.000 0.686 192 V HN 1.055 nan 8.190 nan 0.000 0.468 193 E N 0.565 120.945 120.200 0.300 0.000 2.209 193 E HA -0.293 4.058 4.350 0.001 0.000 0.196 193 E C 2.096 178.765 176.600 0.115 0.000 0.993 193 E CA 1.334 57.899 56.400 0.275 0.000 0.819 193 E CB -0.062 29.866 29.700 0.380 0.000 0.745 193 E HN 0.712 nan 8.360 nan 0.000 0.477 194 E N -0.332 119.921 120.200 0.089 0.000 2.268 194 E HA -0.053 4.298 4.350 0.001 0.000 0.195 194 E C 1.357 177.899 176.600 -0.096 0.000 0.995 194 E CA 0.744 57.127 56.400 -0.028 0.000 0.836 194 E CB 0.067 29.720 29.700 -0.078 0.000 0.763 194 E HN 0.025 nan 8.360 nan 0.000 0.491 195 S N -1.243 114.433 115.700 -0.040 0.000 2.603 195 S HA 0.208 4.679 4.470 0.001 0.000 0.232 195 S C -0.627 173.930 174.600 -0.071 0.000 1.016 195 S CA -0.326 57.850 58.200 -0.041 0.000 0.976 195 S CB 0.597 63.837 63.200 0.066 0.000 0.921 195 S HN -0.028 nan 8.310 nan 0.000 0.516 196 V N 2.682 122.532 119.914 -0.107 0.000 2.383 196 V HA 0.619 4.739 4.120 0.001 0.000 0.264 196 V C -0.746 175.260 176.094 -0.146 0.000 1.001 196 V CA -0.179 61.979 62.300 -0.236 0.000 0.828 196 V CB 0.320 31.763 31.823 -0.633 0.000 1.069 196 V HN 0.459 nan 8.190 nan 0.000 0.451 197 S N 2.329 117.975 115.700 -0.089 0.000 2.688 197 S HA 0.463 4.934 4.470 0.001 0.000 0.266 197 S C 0.365 174.935 174.600 -0.050 0.000 1.061 197 S CA -0.803 57.371 58.200 -0.042 0.000 0.844 197 S CB 0.893 64.082 63.200 -0.019 0.000 1.103 197 S HN 0.132 nan 8.310 nan 0.000 0.471 198 I N 1.108 121.656 120.570 -0.037 0.000 2.335 198 I HA -0.209 3.962 4.170 0.001 0.000 0.251 198 I C 2.731 178.811 176.117 -0.062 0.000 1.129 198 I CA 1.361 62.635 61.300 -0.043 0.000 1.402 198 I CB -0.461 37.521 38.000 -0.031 0.000 1.069 198 I HN 0.604 nan 8.210 nan 0.000 0.424 199 R N 0.923 121.387 120.500 -0.060 0.000 2.080 199 R HA -0.151 4.190 4.340 0.001 0.000 0.236 199 R C 2.487 178.734 176.300 -0.089 0.000 1.137 199 R CA 1.712 57.771 56.100 -0.069 0.000 0.943 199 R CB -0.665 29.594 30.300 -0.068 0.000 0.846 199 R HN 0.354 nan 8.270 nan 0.000 0.431 200 A N 0.986 123.748 122.820 -0.097 0.000 1.933 200 A HA -0.029 4.292 4.320 0.001 0.000 0.218 200 A C 1.283 178.789 177.584 -0.130 0.000 1.175 200 A CA 0.816 52.786 52.037 -0.111 0.000 0.628 200 A CB -0.433 18.507 19.000 -0.101 0.000 0.814 200 A HN 0.067 nan 8.150 nan 0.000 0.444 204 V N 1.465 121.346 119.914 -0.055 0.000 2.295 204 V HA -0.239 3.882 4.120 0.001 0.000 0.246 204 V C 1.937 178.020 176.094 -0.018 0.000 1.049 204 V CA 2.308 64.585 62.300 -0.039 0.000 1.024 204 V CB -0.661 31.138 31.823 -0.041 0.000 0.648 204 V HN 0.412 nan 8.190 nan 0.000 0.447 205 Y N 1.492 121.719 120.300 -0.121 0.000 2.207 205 Y HA -0.259 4.292 4.550 0.001 0.000 0.287 205 Y C 2.321 178.178 175.900 -0.071 0.000 1.156 205 Y CA 1.449 59.488 58.100 -0.102 0.000 1.182 205 Y CB -0.583 37.804 38.460 -0.120 0.000 0.979 205 Y HN 0.164 nan 8.280 nan 0.000 0.521 206 A N 0.011 122.752 122.820 -0.133 0.000 1.933 206 A HA -0.178 4.143 4.320 0.001 0.000 0.218 206 A C 2.079 179.546 177.584 -0.197 0.000 1.175 206 A CA 1.888 53.811 52.037 -0.191 0.000 0.628 206 A CB -0.570 18.386 19.000 -0.073 0.000 0.814 206 A HN 0.651 nan 8.150 nan 0.000 0.444 207 E N -0.836 119.280 120.200 -0.140 0.000 2.051 207 E HA -0.080 4.270 4.350 0.001 0.000 0.189 207 E C 2.298 178.826 176.600 -0.121 0.000 0.979 207 E CA 0.521 56.857 56.400 -0.106 0.000 0.803 207 E CB -0.111 29.552 29.700 -0.063 0.000 0.761 207 E HN 0.334 nan 8.360 nan 0.000 0.451 208 R N 1.044 121.462 120.500 -0.137 0.000 2.092 208 R HA 0.005 4.346 4.340 0.001 0.000 0.231 208 R C 1.762 177.959 176.300 -0.172 0.000 1.119 208 R CA 0.778 56.808 56.100 -0.117 0.000 0.970 208 R CB -0.483 29.775 30.300 -0.070 0.000 0.864 208 R HN 0.159 nan 8.270 nan 0.000 0.440 209 S N -1.434 114.069 115.700 -0.328 0.000 2.738 209 S HA 0.464 4.935 4.470 0.001 0.000 0.284 209 S C 0.967 175.409 174.600 -0.264 0.000 1.146 209 S CA -0.329 57.664 58.200 -0.345 0.000 0.997 209 S CB 1.854 64.671 63.200 -0.639 0.000 1.081 209 S HN 0.183 nan 8.310 nan 0.000 0.553 210 G N -0.449 108.231 108.800 -0.199 0.000 3.605 210 G HA2 0.204 4.165 3.960 0.001 0.000 0.277 210 G HA3 0.204 4.165 3.960 0.001 0.000 0.277 210 G C -0.424 174.399 174.900 -0.128 0.000 1.093 210 G CA -0.254 44.765 45.100 -0.136 0.000 0.821 210 G HN 0.694 nan 8.290 nan 0.000 0.532 211 D N 0.958 121.247 120.400 -0.185 0.000 2.339 211 D HA 0.481 5.122 4.640 0.001 0.000 0.241 211 D C 1.049 177.299 176.300 -0.084 0.000 1.183 211 D CA -0.396 53.537 54.000 -0.113 0.000 0.859 211 D CB 1.443 42.192 40.800 -0.085 0.000 1.067 211 D HN 0.014 nan 8.370 nan 0.000 0.484 212 A N 3.306 126.098 122.820 -0.047 0.000 2.307 212 A HA 0.435 4.755 4.320 0.001 0.000 0.218 212 A C 1.083 178.661 177.584 -0.010 0.000 1.228 212 A CA 0.015 52.032 52.037 -0.033 0.000 0.857 212 A CB -0.106 18.874 19.000 -0.033 0.000 0.897 212 A HN 0.515 nan 8.150 nan 0.000 0.495 213 G N -0.677 108.127 108.800 0.007 0.000 2.476 213 G HA2 0.488 4.448 3.960 0.001 0.000 0.269 213 G HA3 0.488 4.448 3.960 0.001 0.000 0.269 213 G C 0.212 175.131 174.900 0.031 0.000 1.195 213 G CA 0.128 45.239 45.100 0.018 0.000 0.843 213 G HN 0.694 nan 8.290 nan 0.000 0.545 214 A N 1.795 124.626 122.820 0.018 0.000 2.438 214 A HA 0.581 4.902 4.320 0.001 0.000 0.280 214 A C 0.447 178.044 177.584 0.021 0.000 1.160 214 A CA -0.075 51.971 52.037 0.015 0.000 0.821 214 A CB 0.112 19.113 19.000 0.001 0.000 1.101 214 A HN 0.494 nan 8.150 nan 0.000 0.515 215 R N 1.281 121.798 120.500 0.029 0.000 2.637 215 R HA 0.582 4.923 4.340 0.001 0.000 0.291 215 R C 0.296 176.590 176.300 -0.010 0.000 0.963 215 R CA -0.208 55.899 56.100 0.011 0.000 0.901 215 R CB 1.569 31.878 30.300 0.015 0.000 1.160 215 R HN 0.754 nan 8.270 nan 0.000 0.457 216 T N -0.114 114.431 114.554 -0.014 0.000 2.913 216 T HA 0.297 4.647 4.350 0.001 0.000 0.287 216 T C -1.611 173.088 174.700 -0.002 0.000 1.008 216 T CA -1.660 60.436 62.100 -0.008 0.000 1.067 216 T CB 1.286 70.155 68.868 0.001 0.000 0.996 216 T HN 0.312 nan 8.240 nan 0.000 0.513 217 P HA -0.184 nan 4.420 nan 0.000 0.216 217 P C 1.611 179.019 177.300 0.180 0.000 1.150 217 P CA 0.990 64.136 63.100 0.078 0.000 0.843 217 P CB -0.004 31.747 31.700 0.086 0.000 0.787 218 K N 0.674 121.143 120.400 0.114 0.000 2.009 218 K HA -0.206 4.115 4.320 0.001 0.000 0.210 218 K C 2.166 178.856 176.600 0.150 0.000 1.049 218 K CA 1.977 58.349 56.287 0.142 0.000 0.929 218 K CB -1.294 31.250 32.500 0.073 0.000 0.714 218 K HN 0.303 nan 8.250 nan 0.000 0.440 219 E N -0.187 120.048 120.200 0.058 0.000 2.085 219 E HA -0.147 4.204 4.350 0.001 0.000 0.194 219 E C 2.144 178.711 176.600 -0.055 0.000 0.994 219 E CA 1.864 58.263 56.400 -0.002 0.000 0.801 219 E CB -0.306 29.377 29.700 -0.029 0.000 0.743 219 E HN 0.507 nan 8.360 nan 0.000 0.453 220 I N 0.331 120.864 120.570 -0.063 0.000 2.252 220 I HA -0.232 3.939 4.170 0.001 0.000 0.245 220 I C 2.290 178.446 176.117 0.064 0.000 1.102 220 I CA 0.753 61.947 61.300 -0.177 0.000 1.385 220 I CB -0.235 37.626 38.000 -0.232 0.000 1.064 220 I HN 0.091 nan 8.210 nan 0.000 0.414 221 F N 2.177 122.191 119.950 0.108 0.000 2.134 221 F HA -0.213 4.314 4.527 0.001 0.000 0.299 221 F C 2.367 178.110 175.800 -0.095 0.000 1.097 221 F CA 1.742 59.720 58.000 -0.036 0.000 1.264 221 F CB -0.337 38.598 39.000 -0.108 0.000 1.001 221 F HN 0.036 nan 8.300 nan 0.000 0.479 222 E N 0.454 120.559 120.200 -0.159 0.000 2.110 222 E HA -0.211 4.140 4.350 0.001 0.000 0.193 222 E C 2.374 178.830 176.600 -0.239 0.000 0.988 222 E CA 1.664 57.917 56.400 -0.245 0.000 0.804 222 E CB -0.276 29.377 29.700 -0.079 0.000 0.745 222 E HN 0.504 nan 8.360 nan 0.000 0.458 223 I N 0.990 121.442 120.570 -0.197 0.000 2.226 223 I HA -0.257 3.914 4.170 0.001 0.000 0.245 223 I C 2.526 178.530 176.117 -0.189 0.000 1.100 223 I CA 0.960 62.156 61.300 -0.174 0.000 1.374 223 I CB -0.289 37.581 38.000 -0.216 0.000 1.057 223 I HN 0.086 nan 8.210 nan 0.000 0.413 224 A N 0.134 122.795 122.820 -0.264 0.000 1.969 224 A HA -0.220 4.101 4.320 0.001 0.000 0.218 224 A C 2.156 179.550 177.584 -0.317 0.000 1.169 224 A CA 1.649 53.487 52.037 -0.332 0.000 0.635 224 A CB -0.420 18.240 19.000 -0.568 0.000 0.810 224 A HN 0.365 nan 8.150 nan 0.000 0.445 225 E N -1.231 118.718 120.200 -0.418 0.000 2.427 225 E HA 0.194 4.544 4.350 0.001 0.000 0.196 225 E C 1.196 177.688 176.600 -0.179 0.000 1.028 225 E CA 0.930 57.134 56.400 -0.327 0.000 0.864 225 E CB -0.192 29.108 29.700 -0.668 0.000 0.813 225 E HN 0.740 nan 8.360 nan 0.000 0.514 226 G N -0.419 108.288 108.800 -0.156 0.000 2.175 226 G HA2 -0.279 3.682 3.960 0.001 0.000 0.244 226 G HA3 -0.279 3.682 3.960 0.001 0.000 0.244 226 G C 0.909 175.760 174.900 -0.083 0.000 0.982 226 G CA 0.409 45.455 45.100 -0.091 0.000 0.641 226 G HN 0.312 nan 8.290 nan 0.000 0.527 227 I N -0.097 120.408 120.570 -0.108 0.000 2.206 227 I HA 0.144 4.314 4.170 0.001 0.000 0.239 227 I C 1.638 177.719 176.117 -0.061 0.000 1.078 227 I CA 0.782 62.036 61.300 -0.077 0.000 1.367 227 I CB -0.132 37.820 38.000 -0.081 0.000 1.078 227 I HN 0.165 nan 8.210 nan 0.000 0.413 228 R N 2.750 123.206 120.500 -0.074 0.000 2.441 228 R HA 0.252 4.593 4.340 0.001 0.000 0.284 228 R C -2.517 173.756 176.300 -0.045 0.000 1.070 228 R CA -1.706 54.362 56.100 -0.054 0.000 1.047 228 R CB 0.440 30.703 30.300 -0.063 0.000 1.016 228 R HN -0.072 nan 8.270 nan 0.000 0.477 229 P HA 0.402 nan 4.420 nan 0.000 0.282 229 P C -0.581 176.729 177.300 0.017 0.000 1.249 229 P CA -0.188 62.909 63.100 -0.006 0.000 0.806 229 P CB 1.725 33.425 31.700 -0.000 0.000 0.984 230 G N 1.437 110.261 108.800 0.040 0.000 2.404 230 G HA2 -0.003 3.958 3.960 0.001 0.000 0.253 230 G HA3 -0.003 3.958 3.960 0.001 0.000 0.253 230 G C -1.408 173.561 174.900 0.115 0.000 1.253 230 G CA -0.530 44.636 45.100 0.109 0.000 0.917 230 G HN 0.565 nan 8.290 nan 0.000 0.480 231 N N 0.516 119.346 118.700 0.216 0.000 2.767 231 N HA 0.181 4.922 4.740 0.001 0.000 0.238 231 N C 1.380 176.993 175.510 0.171 0.000 1.083 231 N CA -0.336 52.803 53.050 0.150 0.000 0.964 231 N CB 1.026 39.554 38.487 0.068 0.000 1.252 231 N HN 0.648 nan 8.380 nan 0.000 0.512 232 R N 2.428 122.973 120.500 0.076 0.000 2.096 232 R HA -0.156 4.185 4.340 0.001 0.000 0.240 232 R C 1.108 177.432 176.300 0.040 0.000 1.139 232 R CA 1.883 58.000 56.100 0.030 0.000 0.952 232 R CB 0.186 30.488 30.300 0.003 0.000 0.854 232 R HN 0.558 nan 8.270 nan 0.000 0.436 233 E N -0.479 119.749 120.200 0.047 0.000 2.118 233 E HA -0.217 4.134 4.350 0.001 0.000 0.195 233 E C 1.891 178.529 176.600 0.063 0.000 0.992 233 E CA 1.286 57.714 56.400 0.047 0.000 0.804 233 E CB -0.108 29.612 29.700 0.033 0.000 0.741 233 E HN 0.513 nan 8.360 nan 0.000 0.458 234 A N 1.310 124.185 122.820 0.093 0.000 1.897 234 A HA 0.034 4.355 4.320 0.001 0.000 0.215 234 A C 2.399 180.119 177.584 0.227 0.000 1.181 234 A CA 1.266 53.378 52.037 0.125 0.000 0.620 234 A CB -0.572 18.460 19.000 0.054 0.000 0.821 234 A HN 0.277 nan 8.150 nan 0.000 0.443 235 A N 0.045 123.018 122.820 0.256 0.000 1.940 235 A HA -0.129 4.192 4.320 0.001 0.000 0.219 235 A C 2.111 179.725 177.584 0.049 0.000 1.176 235 A CA 1.630 53.699 52.037 0.054 0.000 0.631 235 A CB -0.604 18.328 19.000 -0.114 0.000 0.814 235 A HN 0.516 nan 8.150 nan 0.000 0.446 236 I N -0.595 119.990 120.570 0.025 0.000 2.133 236 I HA -0.245 3.925 4.170 0.001 0.000 0.238 236 I C 3.032 179.226 176.117 0.128 0.000 1.074 236 I CA 0.976 62.299 61.300 0.039 0.000 1.342 236 I CB -0.511 37.520 38.000 0.050 0.000 1.053 236 I HN 0.356 nan 8.210 nan 0.000 0.404 237 A N 1.010 123.883 122.820 0.088 0.000 1.927 237 A HA -0.320 4.001 4.320 0.001 0.000 0.220 237 A C 2.531 180.138 177.584 0.038 0.000 1.185 237 A CA 2.316 54.395 52.037 0.071 0.000 0.639 237 A CB -1.032 17.997 19.000 0.048 0.000 0.820 237 A HN 0.498 nan 8.150 nan 0.000 0.451 238 A N -1.330 121.476 122.820 -0.023 0.000 1.927 238 A HA -0.104 4.217 4.320 0.001 0.000 0.220 238 A C 1.952 179.377 177.584 -0.266 0.000 1.185 238 A CA 1.937 53.860 52.037 -0.191 0.000 0.639 238 A CB -0.726 18.060 19.000 -0.358 0.000 0.820 238 A HN 0.544 nan 8.150 nan 0.000 0.451 239 F N -0.618 119.346 119.950 0.024 0.000 2.262 239 F HA 0.071 4.599 4.527 0.001 0.000 0.292 239 F C 2.399 178.248 175.800 0.080 0.000 1.081 239 F CA 1.060 59.093 58.000 0.056 0.000 1.355 239 F CB -0.459 38.595 39.000 0.090 0.000 1.069 239 F HN 0.226 nan 8.300 nan 0.000 0.506 240 E N 0.370 120.729 120.200 0.265 0.000 2.038 240 E HA -0.290 4.061 4.350 0.001 0.000 0.195 240 E C 2.007 178.676 176.600 0.116 0.000 1.000 240 E CA 1.660 58.169 56.400 0.183 0.000 0.803 240 E CB -0.243 29.549 29.700 0.152 0.000 0.750 240 E HN 0.313 nan 8.360 nan 0.000 0.448 241 E N 1.169 121.418 120.200 0.081 0.000 2.097 241 E HA -0.208 4.143 4.350 0.001 0.000 0.196 241 E C 2.021 178.648 176.600 0.045 0.000 1.000 241 E CA 0.924 57.356 56.400 0.053 0.000 0.804 241 E CB -0.217 29.506 29.700 0.038 0.000 0.740 241 E HN 0.259 nan 8.360 nan 0.000 0.454 242 L N -0.754 120.492 121.223 0.037 0.000 2.056 242 L HA -0.003 4.338 4.340 0.001 0.000 0.207 242 L C 2.284 179.166 176.870 0.019 0.000 1.078 242 L CA 1.810 56.655 54.840 0.008 0.000 0.749 242 L CB -0.770 41.292 42.059 0.005 0.000 0.901 242 L HN 0.308 nan 8.230 nan 0.000 0.433 243 G N -0.446 108.402 108.800 0.079 0.000 2.476 243 G HA2 -0.301 3.660 3.960 0.001 0.000 0.218 243 G HA3 -0.301 3.660 3.960 0.001 0.000 0.218 243 G C 0.881 175.814 174.900 0.056 0.000 1.164 243 G CA 0.621 45.771 45.100 0.084 0.000 0.768 243 G HN 0.552 nan 8.290 nan 0.000 0.560 247 G N 0.663 109.500 108.800 0.063 0.000 2.459 247 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 247 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 247 G C 1.131 176.079 174.900 0.080 0.000 1.183 247 G CA 2.001 47.144 45.100 0.073 0.000 0.776 247 G HN 0.604 nan 8.290 nan 0.000 0.552 248 D N 0.643 121.087 120.400 0.073 0.000 2.104 248 D HA -0.031 4.610 4.640 0.001 0.000 0.194 248 D C 2.671 179.028 176.300 0.095 0.000 0.994 248 D CA 1.801 55.844 54.000 0.072 0.000 0.830 248 D CB -0.353 40.485 40.800 0.063 0.000 0.959 248 D HN 0.268 nan 8.370 nan 0.000 0.452 249 A N -0.158 122.745 122.820 0.138 0.000 1.845 249 A HA -0.101 4.219 4.320 0.001 0.000 0.215 249 A C 2.165 179.841 177.584 0.154 0.000 1.195 249 A CA 1.315 53.459 52.037 0.178 0.000 0.616 249 A CB -1.045 18.154 19.000 0.333 0.000 0.832 249 A HN 0.315 nan 8.150 nan 0.000 0.443 250 L N -0.125 121.209 121.223 0.184 0.000 2.051 250 L HA -0.237 4.103 4.340 0.001 0.000 0.214 250 L C 3.011 179.934 176.870 0.090 0.000 1.076 250 L CA 2.071 56.994 54.840 0.137 0.000 0.758 250 L CB -1.081 41.060 42.059 0.137 0.000 0.890 250 L HN 0.441 nan 8.230 nan 0.000 0.433 251 A N -0.701 122.168 122.820 0.081 0.000 1.859 251 A HA -0.270 4.051 4.320 0.001 0.000 0.217 251 A C 2.465 180.083 177.584 0.056 0.000 1.198 251 A CA 2.632 54.706 52.037 0.062 0.000 0.629 251 A CB -1.089 17.943 19.000 0.054 0.000 0.830 251 A HN 0.555 nan 8.150 nan 0.000 0.446 252 S N -0.207 115.527 115.700 0.057 0.000 2.453 252 S HA 0.200 4.671 4.470 0.001 0.000 0.231 252 S C 1.976 176.602 174.600 0.043 0.000 1.005 252 S CA 1.108 59.335 58.200 0.046 0.000 0.949 252 S CB -0.443 62.782 63.200 0.043 0.000 0.774 252 S HN 0.854 nan 8.310 nan 0.000 0.510 253 A N 1.674 124.524 122.820 0.050 0.000 1.872 253 A HA 0.205 4.526 4.320 0.001 0.000 0.214 253 A C 2.082 179.691 177.584 0.043 0.000 1.187 253 A CA 1.092 53.154 52.037 0.041 0.000 0.614 253 A CB -0.710 18.313 19.000 0.039 0.000 0.826 253 A HN 0.464 nan 8.150 nan 0.000 0.442 254 I N 0.044 120.645 120.570 0.052 0.000 2.676 254 I HA -0.113 4.058 4.170 0.001 0.000 0.259 254 I C 2.192 178.342 176.117 0.055 0.000 1.194 254 I CA 1.562 62.895 61.300 0.056 0.000 1.473 254 I CB -0.414 37.623 38.000 0.062 0.000 1.096 254 I HN 0.270 nan 8.210 nan 0.000 0.443 255 T N 0.424 115.007 114.554 0.049 0.000 2.759 255 T HA -0.161 4.190 4.350 0.001 0.000 0.269 255 T C 1.751 176.475 174.700 0.040 0.000 1.042 255 T CA 1.619 63.745 62.100 0.044 0.000 1.140 255 T CB -0.193 68.698 68.868 0.038 0.000 0.864 255 T HN 0.198 nan 8.240 nan 0.000 0.455 256 L N 0.091 121.336 121.223 0.036 0.000 2.162 256 L HA 0.099 4.440 4.340 0.001 0.000 0.205 256 L C 2.204 179.095 176.870 0.036 0.000 1.086 256 L CA 0.895 55.754 54.840 0.031 0.000 0.778 256 L CB -0.383 41.691 42.059 0.025 0.000 0.928 256 L HN 0.213 nan 8.230 nan 0.000 0.446 257 I N -0.774 119.821 120.570 0.042 0.000 2.277 257 I HA -0.105 4.066 4.170 0.001 0.000 0.243 257 I C 0.530 176.684 176.117 0.061 0.000 1.094 257 I CA 0.701 62.030 61.300 0.049 0.000 1.393 257 I CB -0.864 37.167 38.000 0.051 0.000 1.078 257 I HN 0.341 nan 8.210 nan 0.000 0.417 258 D N 1.297 121.740 120.400 0.071 0.000 2.848 258 D HA -0.060 4.580 4.640 0.001 0.000 0.245 258 D C 0.050 176.428 176.300 0.131 0.000 1.122 258 D CA 0.934 54.989 54.000 0.091 0.000 0.769 258 D CB -0.987 39.856 40.800 0.071 0.000 1.025 258 D HN 0.578 nan 8.370 nan 0.000 0.423 259 G N -0.485 108.401 108.800 0.143 0.000 2.827 259 G HA2 0.648 4.609 3.960 0.001 0.000 0.296 259 G HA3 0.648 4.609 3.960 0.001 0.000 0.296 259 G C -0.473 174.507 174.900 0.134 0.000 1.362 259 G CA -0.847 44.368 45.100 0.193 0.000 0.809 259 G HN 0.249 nan 8.290 nan 0.000 0.522 260 L N 0.083 121.355 121.223 0.083 0.000 2.418 260 L HA 0.497 4.837 4.340 0.001 0.000 0.265 260 L C -0.147 176.716 176.870 -0.012 0.000 1.143 260 L CA -0.426 54.393 54.840 -0.035 0.000 0.809 260 L CB 1.045 43.024 42.059 -0.133 0.000 1.124 260 L HN 0.239 nan 8.230 nan 0.000 0.456 261 I N 1.754 122.303 120.570 -0.035 0.000 2.404 261 I HA 0.372 4.543 4.170 0.001 0.000 0.293 261 I C -0.611 175.474 176.117 -0.054 0.000 0.992 261 I CA -0.689 60.597 61.300 -0.022 0.000 1.149 261 I CB 2.067 40.059 38.000 -0.013 0.000 1.315 261 I HN 0.193 nan 8.210 nan 0.000 0.446 262 V N 7.163 127.060 119.914 -0.028 0.000 2.495 262 V HA 0.512 4.632 4.120 0.001 0.000 0.298 262 V C -0.077 176.039 176.094 0.037 0.000 1.031 262 V CA -0.508 61.774 62.300 -0.029 0.000 0.871 262 V CB 2.008 33.802 31.823 -0.050 0.000 0.988 262 V HN 0.469 nan 8.190 nan 0.000 0.432 263 I N 3.257 123.753 120.570 -0.124 0.000 2.530 263 I HA 0.888 5.059 4.170 0.001 0.000 0.297 263 I C 0.616 176.743 176.117 0.017 0.000 1.011 263 I CA -0.233 60.960 61.300 -0.178 0.000 1.107 263 I CB 2.097 39.666 38.000 -0.719 0.000 1.285 263 I HN 0.777 nan 8.210 nan 0.000 0.436 264 G N 2.348 111.196 108.800 0.080 0.000 2.782 264 G HA2 0.807 4.768 3.960 0.001 0.000 0.304 264 G HA3 0.807 4.768 3.960 0.001 0.000 0.304 264 G C -0.618 174.249 174.900 -0.056 0.000 1.315 264 G CA -0.355 44.798 45.100 0.089 0.000 0.791 264 G HN 1.095 nan 8.290 nan 0.000 0.519 265 G N -2.087 106.661 108.800 -0.086 0.000 2.422 265 G HA2 0.415 4.376 3.960 0.001 0.000 0.607 265 G HA3 0.415 4.376 3.960 0.001 0.000 0.607 265 G C 1.035 175.923 174.900 -0.021 0.000 1.270 265 G CA 0.545 45.591 45.100 -0.090 0.000 0.992 265 G HN 1.885 nan 8.290 nan 0.000 0.499 266 G N -0.556 108.230 108.800 -0.024 0.000 2.433 266 G HA2 0.062 4.023 3.960 0.001 0.000 0.216 266 G HA3 0.062 4.023 3.960 0.001 0.000 0.216 266 G C 1.909 176.801 174.900 -0.013 0.000 1.186 266 G CA 1.335 46.424 45.100 -0.019 0.000 0.779 266 G HN 0.938 nan 8.290 nan 0.000 0.543 267 L N 2.134 123.371 121.223 0.024 0.000 2.549 267 L HA -0.044 4.297 4.340 0.001 0.000 0.229 267 L C 2.979 179.861 176.870 0.019 0.000 1.158 267 L CA 0.873 55.747 54.840 0.055 0.000 0.842 267 L CB -0.238 41.894 42.059 0.122 0.000 0.952 267 L HN 0.397 nan 8.230 nan 0.000 0.452 268 S N -0.509 115.219 115.700 0.047 0.000 2.493 268 S HA -0.128 4.342 4.470 0.001 0.000 0.243 268 S C 2.029 176.478 174.600 -0.251 0.000 0.991 268 S CA 0.830 59.056 58.200 0.043 0.000 0.957 268 S CB -0.738 62.592 63.200 0.217 0.000 0.756 268 S HN 0.476 nan 8.310 nan 0.000 0.521 269 G N 1.074 109.707 108.800 -0.279 0.000 2.470 269 G HA2 0.182 4.143 3.960 0.001 0.000 0.220 269 G HA3 0.182 4.143 3.960 0.001 0.000 0.220 269 G C 1.010 175.444 174.900 -0.778 0.000 1.121 269 G CA 0.402 45.215 45.100 -0.478 0.000 0.766 269 G HN 0.838 nan 8.290 nan 0.000 0.553 270 A N 0.349 122.783 122.820 -0.644 0.000 2.684 270 A HA 0.577 4.898 4.320 0.001 0.000 0.288 270 A C 2.020 179.393 177.584 -0.351 0.000 1.337 270 A CA 0.739 52.405 52.037 -0.619 0.000 0.946 270 A CB -0.124 18.382 19.000 -0.823 0.000 1.093 270 A HN 0.146 nan 8.150 nan 0.000 0.543 271 S N 0.907 116.298 115.700 -0.515 0.000 2.378 271 S HA -0.308 4.163 4.470 0.001 0.000 0.229 271 S C 2.011 176.423 174.600 -0.315 0.000 1.052 271 S CA 2.062 59.864 58.200 -0.663 0.000 1.084 271 S CB -0.293 62.361 63.200 -0.911 0.000 0.950 271 S HN 0.802 nan 8.310 nan 0.000 0.440 272 K N -0.079 120.142 120.400 -0.298 0.000 2.127 272 K HA -0.242 4.078 4.320 0.001 0.000 0.212 272 K C 1.595 177.922 176.600 -0.456 0.000 1.050 272 K CA 2.000 58.064 56.287 -0.372 0.000 0.929 272 K CB -0.231 32.002 32.500 -0.444 0.000 0.715 272 K HN 0.514 nan 8.250 nan 0.000 0.457 273 Y N -0.742 119.515 120.300 -0.072 0.000 2.524 273 Y HA 0.178 4.729 4.550 0.001 0.000 0.270 273 Y C 1.821 177.761 175.900 0.066 0.000 1.094 273 Y CA 0.020 58.118 58.100 -0.003 0.000 1.276 273 Y CB 0.237 38.684 38.460 -0.022 0.000 1.130 273 Y HN -0.045 nan 8.280 nan 0.000 0.536 274 I N -0.892 119.792 120.570 0.190 0.000 2.206 274 I HA -0.225 3.946 4.170 0.001 0.000 0.239 274 I C 2.168 178.395 176.117 0.183 0.000 1.078 274 I CA 0.781 62.212 61.300 0.218 0.000 1.367 274 I CB -0.407 37.748 38.000 0.258 0.000 1.078 274 I HN 0.137 nan 8.210 nan 0.000 0.413 275 L N 1.926 123.263 121.223 0.189 0.000 2.043 275 L HA -0.147 4.194 4.340 0.001 0.000 0.212 275 L C -0.537 176.402 176.870 0.116 0.000 1.075 275 L CA 2.518 57.482 54.840 0.206 0.000 0.752 275 L CB -1.728 40.480 42.059 0.250 0.000 0.891 275 L HN 0.065 nan 8.230 nan 0.000 0.432 276 P HA -0.127 nan 4.420 nan 0.000 0.214 276 P C 2.056 179.391 177.300 0.060 0.000 1.163 276 P CA 1.616 64.747 63.100 0.051 0.000 0.883 276 P CB -0.035 31.682 31.700 0.029 0.000 0.788 277 V N -0.331 119.630 119.914 0.078 0.000 2.427 277 V HA -0.196 3.925 4.120 0.001 0.000 0.248 277 V C 2.461 178.595 176.094 0.067 0.000 1.051 277 V CA 1.317 63.661 62.300 0.073 0.000 1.048 277 V CB -1.284 30.593 31.823 0.091 0.000 0.666 277 V HN 0.063 nan 8.190 nan 0.000 0.456 278 L N -0.487 120.785 121.223 0.082 0.000 1.989 278 L HA -0.201 4.139 4.340 0.001 0.000 0.211 278 L C 2.390 179.294 176.870 0.057 0.000 1.071 278 L CA 1.865 56.750 54.840 0.074 0.000 0.749 278 L CB -0.208 41.907 42.059 0.095 0.000 0.890 278 L HN 0.224 nan 8.230 nan 0.000 0.431 279 L N -0.119 121.137 121.223 0.055 0.000 2.083 279 L HA -0.266 4.075 4.340 0.001 0.000 0.209 279 L C 2.718 179.599 176.870 0.018 0.000 1.083 279 L CA 1.584 56.443 54.840 0.032 0.000 0.752 279 L CB -0.556 41.520 42.059 0.028 0.000 0.899 279 L HN 0.346 nan 8.230 nan 0.000 0.433 280 K N 0.017 120.431 120.400 0.023 0.000 2.063 280 K HA -0.155 4.165 4.320 0.001 0.000 0.208 280 K C 1.080 177.690 176.600 0.016 0.000 1.048 280 K CA 1.033 57.330 56.287 0.015 0.000 0.928 280 K CB 0.153 32.666 32.500 0.023 0.000 0.713 280 K HN 0.158 nan 8.250 nan 0.000 0.442 284 A N 1.101 123.922 122.820 0.003 0.000 1.930 284 A HA -0.048 4.273 4.320 0.001 0.000 0.215 284 A C 2.047 179.636 177.584 0.009 0.000 1.176 284 A CA 1.500 53.540 52.037 0.005 0.000 0.632 284 A CB -0.195 18.810 19.000 0.008 0.000 0.819 284 A HN 0.267 nan 8.150 nan 0.000 0.445 285 Q N -0.133 119.676 119.800 0.014 0.000 2.062 285 Q HA -0.107 4.234 4.340 0.001 0.000 0.196 285 Q C 1.826 177.837 176.000 0.018 0.000 0.967 285 Q CA 1.889 57.703 55.803 0.018 0.000 0.832 285 Q CB -0.190 28.564 28.738 0.025 0.000 0.899 285 Q HN 0.653 nan 8.270 nan 0.000 0.442 286 T N -2.169 112.397 114.554 0.019 0.000 3.215 286 T HA 0.235 4.586 4.350 0.001 0.000 0.254 286 T C 0.714 175.422 174.700 0.014 0.000 1.149 286 T CA 0.067 62.180 62.100 0.020 0.000 1.042 286 T CB 0.114 68.998 68.868 0.026 0.000 0.966 286 T HN 0.290 nan 8.240 nan 0.000 0.534 299 K N 0.938 121.357 120.400 0.031 0.000 2.582 299 K HA 0.254 4.574 4.320 0.001 0.000 0.259 299 K C -1.956 174.665 176.600 0.035 0.000 0.973 299 K CA -0.079 56.236 56.287 0.048 0.000 0.880 299 K CB 1.700 34.229 32.500 0.049 0.000 1.310 299 K HN 0.065 nan 8.250 nan 0.000 0.443 300 E N 2.864 123.096 120.200 0.055 0.000 2.227 300 E HA 0.549 4.899 4.350 0.001 0.000 0.268 300 E C -1.192 175.420 176.600 0.021 0.000 0.907 300 E CA -1.045 55.334 56.400 -0.035 0.000 0.786 300 E CB 1.637 31.233 29.700 -0.173 0.000 1.191 300 E HN 0.300 nan 8.360 nan 0.000 0.411 301 V N 4.415 124.289 119.914 -0.067 0.000 2.370 301 V HA 0.312 4.433 4.120 0.001 0.000 0.283 301 V C -0.971 175.081 176.094 -0.069 0.000 1.023 301 V CA -0.621 61.692 62.300 0.022 0.000 0.857 301 V CB 0.400 32.233 31.823 0.018 0.000 0.985 301 V HN 0.591 nan 8.190 nan 0.000 0.443 302 Y N 1.437 121.758 120.300 0.035 0.000 2.419 302 Y HA 0.421 4.972 4.550 0.001 0.000 0.328 302 Y C 0.515 176.382 175.900 -0.056 0.000 1.162 302 Y CA -0.953 57.151 58.100 0.007 0.000 1.174 302 Y CB 1.123 39.609 38.460 0.043 0.000 1.228 302 Y HN 0.593 nan 8.280 nan 0.000 0.473 303 D N 2.499 122.982 120.400 0.138 0.000 2.402 303 D HA 0.098 4.739 4.640 0.001 0.000 0.235 303 D C 0.489 176.836 176.300 0.078 0.000 1.226 303 D CA 0.292 54.343 54.000 0.085 0.000 0.918 303 D CB 0.332 41.183 40.800 0.085 0.000 1.043 303 D HN 0.608 nan 8.370 nan 0.000 0.506 304 L N 2.213 123.436 121.223 0.000 0.000 2.549 304 L HA -0.062 4.278 4.340 0.001 0.000 0.229 304 L C 0.978 177.908 176.870 0.100 0.000 1.158 304 L CA 0.558 55.419 54.840 0.034 0.000 0.842 304 L CB 0.003 41.989 42.059 -0.122 0.000 0.952 304 L HN 0.252 nan 8.230 nan 0.000 0.452 305 D N -0.610 119.830 120.400 0.068 0.000 2.360 305 D HA 0.003 4.644 4.640 0.001 0.000 0.210 305 D C 0.733 177.048 176.300 0.024 0.000 1.047 305 D CA 0.369 54.391 54.000 0.037 0.000 0.854 305 D CB 0.424 41.263 40.800 0.064 0.000 0.936 305 D HN 0.336 nan 8.370 nan 0.000 0.514 306 E N 1.069 121.304 120.200 0.058 0.000 2.179 306 E HA 0.102 4.453 4.350 0.001 0.000 0.275 306 E C 0.442 177.095 176.600 0.088 0.000 0.945 306 E CA -0.255 56.177 56.400 0.054 0.000 0.792 306 E CB 1.568 31.304 29.700 0.060 0.000 1.125 306 E HN -0.072 nan 8.360 nan 0.000 0.397 307 E N 3.305 123.538 120.200 0.056 0.000 2.038 307 E HA -0.248 4.103 4.350 0.001 0.000 0.195 307 E C 1.703 178.383 176.600 0.133 0.000 1.000 307 E CA 1.294 57.739 56.400 0.076 0.000 0.803 307 E CB 0.054 29.773 29.700 0.032 0.000 0.750 307 E HN 0.484 nan 8.360 nan 0.000 0.448 308 K N 0.711 121.172 120.400 0.102 0.000 2.074 308 K HA -0.179 4.142 4.320 0.001 0.000 0.209 308 K C 2.250 178.940 176.600 0.150 0.000 1.048 308 K CA 1.815 58.167 56.287 0.108 0.000 0.926 308 K CB 0.022 32.570 32.500 0.080 0.000 0.713 308 K HN -0.042 nan 8.250 nan 0.000 0.444 309 S N 0.222 116.026 115.700 0.173 0.000 2.368 309 S HA -0.111 4.360 4.470 0.001 0.000 0.224 309 S C 1.554 176.300 174.600 0.242 0.000 1.029 309 S CA 1.062 59.409 58.200 0.245 0.000 0.988 309 S CB -0.398 62.934 63.200 0.220 0.000 0.838 309 S HN 0.381 nan 8.310 nan 0.000 0.462 310 F N 2.598 122.585 119.950 0.062 0.000 2.234 310 F HA -0.006 4.522 4.527 0.002 0.000 0.299 310 F C 2.282 178.124 175.800 0.070 0.000 1.087 310 F CA 0.603 58.619 58.000 0.027 0.000 1.340 310 F CB -0.502 38.489 39.000 -0.015 0.000 1.031 310 F HN 0.175 nan 8.300 nan 0.000 0.500 311 A N 0.190 123.151 122.820 0.234 0.000 1.877 311 A HA -0.084 4.236 4.320 0.001 0.000 0.216 311 A C 2.483 180.067 177.584 0.000 0.000 1.186 311 A CA 1.713 53.833 52.037 0.139 0.000 0.620 311 A CB -1.749 17.326 19.000 0.125 0.000 0.822 311 A HN 0.450 nan 8.150 nan 0.000 0.443 312 G N -1.772 107.026 108.800 -0.002 0.000 2.443 312 G HA2 -0.136 3.825 3.960 0.001 0.000 0.219 312 G HA3 -0.136 3.825 3.960 0.001 0.000 0.219 312 G C 1.402 176.067 174.900 -0.392 0.000 1.131 312 G CA 0.986 46.051 45.100 -0.059 0.000 0.775 312 G HN 0.511 nan 8.290 nan 0.000 0.547 313 F N 2.288 121.730 119.950 -0.847 0.000 2.146 313 F HA 0.132 4.660 4.527 0.001 0.000 0.298 313 F C 2.683 178.088 175.800 -0.659 0.000 1.096 313 F CA 1.356 58.666 58.000 -1.150 0.000 1.275 313 F CB -0.150 38.188 39.000 -1.103 0.000 1.008 313 F HN 0.201 nan 8.300 nan 0.000 0.480 314 A N 1.650 124.177 122.820 -0.488 0.000 1.873 314 A HA -0.174 4.147 4.320 0.001 0.000 0.215 314 A C 2.340 179.750 177.584 -0.291 0.000 1.186 314 A CA 1.906 53.720 52.037 -0.372 0.000 0.616 314 A CB -0.772 18.158 19.000 -0.117 0.000 0.823 314 A HN 0.593 nan 8.150 nan 0.000 0.442 315 R N -1.430 118.942 120.500 -0.212 0.000 2.112 315 R HA 0.300 4.641 4.340 0.001 0.000 0.216 315 R C 1.705 177.902 176.300 -0.171 0.000 1.080 315 R CA 0.949 56.959 56.100 -0.149 0.000 0.996 315 R CB -1.070 29.181 30.300 -0.081 0.000 0.902 315 R HN 0.627 nan 8.270 nan 0.000 0.449 316 G N 1.771 110.453 108.800 -0.197 0.000 2.660 316 G HA2 -0.387 3.574 3.960 0.001 0.000 0.321 316 G HA3 -0.387 3.574 3.960 0.001 0.000 0.321 316 G C -0.089 174.751 174.900 -0.100 0.000 1.246 316 G CA 0.828 45.835 45.100 -0.155 0.000 1.000 316 G HN 0.547 nan 8.290 nan 0.000 0.550 317 E N 1.030 121.158 120.200 -0.120 0.000 3.646 317 E HA 0.552 4.903 4.350 0.001 0.000 0.211 317 E C 0.384 176.904 176.600 -0.132 0.000 1.034 317 E CA 0.108 56.446 56.400 -0.102 0.000 1.341 317 E CB 0.828 30.473 29.700 -0.092 0.000 1.202 317 E HN 0.809 nan 8.360 nan 0.000 0.447 318 A N 1.265 124.011 122.820 -0.123 0.000 2.440 318 A HA 0.472 4.793 4.320 0.001 0.000 0.251 318 A C 0.435 177.979 177.584 -0.066 0.000 1.089 318 A CA -0.238 51.728 52.037 -0.118 0.000 0.779 318 A CB 0.252 19.190 19.000 -0.103 0.000 1.022 318 A HN 0.257 nan 8.150 nan 0.000 0.492 319 V N -0.312 119.577 119.914 -0.041 0.000 3.112 319 V HA 0.759 4.880 4.120 0.001 0.000 0.310 319 V C -0.760 175.357 176.094 0.039 0.000 1.364 319 V CA -0.968 61.338 62.300 0.009 0.000 1.058 319 V CB 1.565 33.411 31.823 0.040 0.000 1.079 319 V HN 0.847 nan 8.190 nan 0.000 0.463 320 E N 0.323 120.549 120.200 0.044 0.000 2.222 320 E HA 0.681 5.031 4.350 0.001 0.000 0.267 320 E C -1.303 175.326 176.600 0.049 0.000 0.884 320 E CA -0.829 55.598 56.400 0.045 0.000 0.764 320 E CB 2.525 32.238 29.700 0.022 0.000 1.169 320 E HN 0.983 nan 8.360 nan 0.000 0.413 321 V N 0.664 120.604 119.914 0.044 0.000 2.555 321 V HA 0.512 4.633 4.120 0.001 0.000 0.302 321 V C -0.530 175.561 176.094 -0.004 0.000 1.038 321 V CA -1.148 61.161 62.300 0.015 0.000 0.887 321 V CB 1.383 33.197 31.823 -0.014 0.000 0.991 321 V HN 0.520 nan 8.190 nan 0.000 0.434 322 L N 4.769 125.987 121.223 -0.009 0.000 2.367 322 L HA 0.452 4.793 4.340 0.001 0.000 0.275 322 L C 0.227 177.084 176.870 -0.023 0.000 1.129 322 L CA 0.314 55.147 54.840 -0.012 0.000 0.839 322 L CB 1.399 43.453 42.059 -0.009 0.000 1.133 322 L HN 0.671 nan 8.230 nan 0.000 0.453 323 V N 8.060 127.961 119.914 -0.022 0.000 2.403 323 V HA 0.130 4.251 4.120 0.001 0.000 0.265 323 V C -1.825 174.255 176.094 -0.023 0.000 1.034 323 V CA -1.312 60.972 62.300 -0.026 0.000 1.036 323 V CB -0.072 31.737 31.823 -0.023 0.000 1.032 323 V HN 0.760 nan 8.190 nan 0.000 0.478 324 P HA 0.033 nan 4.420 nan 0.000 0.257 324 P C 1.137 178.426 177.300 -0.018 0.000 1.153 324 P CA 1.819 64.905 63.100 -0.023 0.000 0.762 324 P CB 0.203 31.887 31.700 -0.026 0.000 0.743 325 G N 0.919 109.710 108.800 -0.015 0.000 2.363 325 G HA2 -0.249 3.711 3.960 0.001 0.000 0.238 325 G HA3 -0.249 3.711 3.960 0.001 0.000 0.238 325 G C 0.644 175.537 174.900 -0.011 0.000 1.062 325 G CA 0.420 45.512 45.100 -0.012 0.000 0.629 325 G HN 0.886 nan 8.290 nan 0.000 0.514 326 T N -0.233 114.313 114.554 -0.012 0.000 2.847 326 T HA 0.633 4.984 4.350 0.001 0.000 0.279 326 T C 0.787 175.481 174.700 -0.009 0.000 0.984 326 T CA 0.359 62.452 62.100 -0.011 0.000 0.988 326 T CB 0.281 69.142 68.868 -0.012 0.000 1.040 326 T HN 0.080 nan 8.240 nan 0.000 0.528 327 N N 0.125 118.821 118.700 -0.008 0.000 2.268 327 N HA 0.110 4.850 4.740 0.001 0.000 0.204 327 N C -0.072 175.434 175.510 -0.006 0.000 1.124 327 N CA 0.017 53.063 53.050 -0.007 0.000 0.838 327 N CB 0.397 38.881 38.487 -0.005 0.000 0.994 327 N HN 0.539 nan 8.380 nan 0.000 0.489 328 R N -0.090 120.405 120.500 -0.008 0.000 2.500 328 R HA 0.461 4.802 4.340 0.001 0.000 0.277 328 R C -0.107 176.189 176.300 -0.007 0.000 1.026 328 R CA -0.466 55.629 56.100 -0.007 0.000 1.058 328 R CB 1.090 31.384 30.300 -0.009 0.000 1.078 328 R HN -0.287 nan 8.270 nan 0.000 0.509 329 K N 0.675 121.073 120.400 -0.004 0.000 2.259 329 K HA 0.687 5.008 4.320 0.001 0.000 0.252 329 K C -0.420 176.181 176.600 0.000 0.000 0.936 329 K CA -0.637 55.649 56.287 -0.001 0.000 0.810 329 K CB 1.944 34.446 32.500 0.002 0.000 1.143 329 K HN 0.573 nan 8.250 nan 0.000 0.427 330 V N 0.367 120.284 119.914 0.004 0.000 2.735 330 V HA 0.858 4.978 4.120 0.001 0.000 0.310 330 V C 0.534 176.648 176.094 0.033 0.000 1.061 330 V CA -0.762 61.543 62.300 0.009 0.000 0.913 330 V CB 2.042 33.863 31.823 -0.004 0.000 1.005 330 V HN 0.882 nan 8.190 nan 0.000 0.428 331 G N 1.715 110.537 108.800 0.037 0.000 2.432 331 G HA2 0.516 4.477 3.960 0.001 0.000 0.257 331 G HA3 0.516 4.477 3.960 0.001 0.000 0.257 331 G C -1.063 173.915 174.900 0.131 0.000 1.238 331 G CA 0.046 45.178 45.100 0.055 0.000 0.838 331 G HN 1.548 nan 8.290 nan 0.000 0.547 332 Y N 0.998 121.274 120.300 -0.039 0.000 2.480 332 Y HA 0.474 5.025 4.550 0.001 0.000 0.329 332 Y C -2.015 173.857 175.900 -0.046 0.000 1.127 332 Y CA -1.615 56.460 58.100 -0.042 0.000 1.037 332 Y CB 2.623 41.064 38.460 -0.032 0.000 1.320 332 Y HN 0.525 nan 8.280 nan 0.000 0.446 333 D N 7.769 127.758 120.400 -0.685 0.000 2.402 333 D HA 0.395 5.036 4.640 0.001 0.000 0.252 333 D C -2.249 173.563 176.300 -0.814 0.000 1.294 333 D CA -2.024 51.587 54.000 -0.647 0.000 0.948 333 D CB 2.280 42.883 40.800 -0.329 0.000 1.202 333 D HN 0.387 nan 8.370 nan 0.000 0.561 334 P HA 0.040 nan 4.420 nan 0.000 0.233 334 P C 0.761 177.933 177.300 -0.213 0.000 1.167 334 P CA -0.104 62.706 63.100 -0.484 0.000 0.770 334 P CB 0.014 31.565 31.700 -0.247 0.000 0.837 335 C N 2.721 121.894 119.300 -0.211 0.000 2.520 335 C HA 0.220 4.681 4.460 0.001 0.000 0.369 335 C C 0.651 175.590 174.990 -0.084 0.000 1.244 335 C CA -0.662 58.291 59.018 -0.108 0.000 1.677 335 C CB -1.708 25.972 27.740 -0.099 0.000 2.324 335 C HN 0.119 nan 8.230 nan 0.000 0.557 336 K N 6.436 126.820 120.400 -0.027 0.000 2.258 336 K HA 0.484 4.804 4.320 0.001 0.000 0.284 336 K C -0.009 176.635 176.600 0.074 0.000 1.051 336 K CA -0.017 56.275 56.287 0.009 0.000 0.923 336 K CB 0.796 33.309 32.500 0.022 0.000 1.046 336 K HN 0.817 nan 8.250 nan 0.000 0.474 337 R N 1.934 122.505 120.500 0.118 0.000 2.739 337 R HA 0.593 4.934 4.340 0.001 0.000 0.271 337 R C -1.425 175.064 176.300 0.315 0.000 1.010 337 R CA -0.985 55.254 56.100 0.233 0.000 0.897 337 R CB 0.954 31.397 30.300 0.238 0.000 1.236 337 R HN 0.393 nan 8.270 nan 0.000 0.466 338 I N -0.570 120.214 120.570 0.355 0.000 3.174 338 I HA 0.782 4.953 4.170 0.001 0.000 0.313 338 I C -0.804 175.481 176.117 0.281 0.000 1.155 338 I CA -0.469 61.002 61.300 0.285 0.000 0.977 338 I CB 2.653 40.759 38.000 0.176 0.000 1.248 338 I HN 0.928 nan 8.210 nan 0.000 0.453 339 G N 1.793 110.628 108.800 0.059 0.000 2.690 339 G HA2 0.663 4.624 3.960 0.001 0.000 0.291 339 G HA3 0.663 4.624 3.960 0.001 0.000 0.291 339 G C -2.222 172.615 174.900 -0.104 0.000 1.403 339 G CA -0.534 44.507 45.100 -0.097 0.000 0.864 339 G HN 0.445 nan 8.290 nan 0.000 0.480 340 V N -0.008 119.850 119.914 -0.092 0.000 2.638 340 V HA 0.817 4.938 4.120 0.001 0.000 0.306 340 V C -0.194 175.857 176.094 -0.072 0.000 1.052 340 V CA -0.566 61.687 62.300 -0.080 0.000 0.885 340 V CB 1.849 33.643 31.823 -0.048 0.000 0.999 340 V HN 0.984 nan 8.190 nan 0.000 0.424 341 T N 4.030 118.527 114.554 -0.094 0.000 2.916 341 T HA 0.708 5.059 4.350 0.001 0.000 0.305 341 T C -1.306 173.356 174.700 -0.064 0.000 1.119 341 T CA -0.245 61.844 62.100 -0.018 0.000 1.008 341 T CB 1.014 69.871 68.868 -0.020 0.000 1.129 341 T HN 0.222 nan 8.240 nan 0.000 0.480 342 F N 2.281 122.244 119.950 0.020 0.000 2.375 342 F HA 0.510 5.038 4.527 0.001 0.000 0.333 342 F C 1.296 177.127 175.800 0.052 0.000 1.104 342 F CA -0.228 57.799 58.000 0.046 0.000 1.149 342 F CB 1.470 40.483 39.000 0.021 0.000 1.190 342 F HN 0.507 nan 8.300 nan 0.000 0.533 343 S N 2.402 118.260 115.700 0.263 0.000 2.537 343 S HA 0.049 4.520 4.470 0.001 0.000 0.286 343 S C 1.013 175.707 174.600 0.157 0.000 1.299 343 S CA -0.601 57.718 58.200 0.199 0.000 1.067 343 S CB 0.382 63.763 63.200 0.301 0.000 0.864 343 S HN 0.537 nan 8.310 nan 0.000 0.494 344 K N 3.995 124.451 120.400 0.094 0.000 2.323 344 K HA 0.067 4.388 4.320 0.001 0.000 0.197 344 K C 1.811 178.445 176.600 0.057 0.000 1.043 344 K CA 0.720 57.044 56.287 0.060 0.000 0.997 344 K CB -0.285 32.232 32.500 0.028 0.000 0.807 344 K HN 0.721 nan 8.250 nan 0.000 0.497 345 Q N 0.296 120.138 119.800 0.070 0.000 2.269 345 Q HA 0.069 4.409 4.340 0.001 0.000 0.201 345 Q C -0.224 175.828 176.000 0.087 0.000 0.946 345 Q CA 0.616 56.458 55.803 0.066 0.000 0.877 345 Q CB 0.461 29.236 28.738 0.061 0.000 0.963 345 Q HN 0.378 nan 8.270 nan 0.000 0.472 346 G N -0.968 107.909 108.800 0.128 0.000 2.907 346 G HA2 -0.098 3.863 3.960 0.001 0.000 0.686 346 G HA3 -0.098 3.863 3.960 0.001 0.000 0.686 346 G C 0.244 175.262 174.900 0.197 0.000 1.115 346 G CA -0.265 44.913 45.100 0.131 0.000 0.760 346 G HN 0.278 nan 8.290 nan 0.000 0.620 347 A N 1.705 124.632 122.820 0.179 0.000 1.917 347 A HA -0.133 4.188 4.320 0.001 0.000 0.219 347 A C 2.320 180.005 177.584 0.170 0.000 1.182 347 A CA 2.565 54.710 52.037 0.180 0.000 0.633 347 A CB -0.408 18.496 19.000 -0.160 0.000 0.819 347 A HN 0.873 nan 8.150 nan 0.000 0.448 348 N N -0.639 118.116 118.700 0.092 0.000 2.120 348 N HA -0.160 4.581 4.740 0.001 0.000 0.188 348 N C 1.830 177.398 175.510 0.096 0.000 1.024 348 N CA 1.661 54.757 53.050 0.076 0.000 0.852 348 N CB -0.384 38.129 38.487 0.043 0.000 1.003 348 N HN 0.569 nan 8.380 nan 0.000 0.424 349 R N 0.572 121.130 120.500 0.097 0.000 2.066 349 R HA 0.117 4.458 4.340 0.001 0.000 0.232 349 R C 2.084 178.449 176.300 0.108 0.000 1.131 349 R CA 1.571 57.722 56.100 0.085 0.000 0.955 349 R CB -0.580 29.762 30.300 0.070 0.000 0.851 349 R HN 0.047 nan 8.270 nan 0.000 0.432 350 S N 0.210 115.998 115.700 0.146 0.000 2.383 350 S HA -0.108 4.363 4.470 0.001 0.000 0.229 350 S C 1.876 176.573 174.600 0.162 0.000 1.030 350 S CA 1.482 59.762 58.200 0.134 0.000 1.002 350 S CB -0.285 62.988 63.200 0.122 0.000 0.829 350 S HN 0.294 nan 8.310 nan 0.000 0.467 351 I N 1.469 122.165 120.570 0.210 0.000 2.202 351 I HA -0.115 4.056 4.170 0.001 0.000 0.242 351 I C 1.654 177.856 176.117 0.142 0.000 1.091 351 I CA 0.405 61.813 61.300 0.181 0.000 1.368 351 I CB -0.607 37.489 38.000 0.161 0.000 1.058 351 I HN 0.224 nan 8.210 nan 0.000 0.410 355 A N 0.221 123.134 122.820 0.155 0.000 1.902 355 A HA 0.085 4.406 4.320 0.001 0.000 0.217 355 A C 2.050 179.737 177.584 0.172 0.000 1.181 355 A CA 2.160 54.274 52.037 0.129 0.000 0.623 355 A CB -0.722 18.370 19.000 0.154 0.000 0.818 355 A HN 0.692 nan 8.150 nan 0.000 0.443 356 Y N 0.719 121.054 120.300 0.060 0.000 2.089 356 Y HA -0.196 4.355 4.550 0.002 0.000 0.282 356 Y C 2.443 178.298 175.900 -0.075 0.000 1.139 356 Y CA 2.138 60.236 58.100 -0.003 0.000 1.123 356 Y CB -0.541 37.903 38.460 -0.026 0.000 0.980 356 Y HN 0.057 nan 8.280 nan 0.000 0.493 357 V N -0.041 119.842 119.914 -0.051 0.000 2.343 357 V HA -0.282 3.838 4.120 0.001 0.000 0.247 357 V C 2.203 178.299 176.094 0.003 0.000 1.051 357 V CA 1.949 64.143 62.300 -0.176 0.000 1.036 357 V CB -1.117 30.739 31.823 0.054 0.000 0.654 357 V HN 0.489 nan 8.190 nan 0.000 0.451 358 F N 1.442 121.391 119.950 -0.003 0.000 2.126 358 F HA -0.201 4.326 4.527 0.001 0.000 0.299 358 F C 2.271 177.757 175.800 -0.522 0.000 1.096 358 F CA 1.395 59.222 58.000 -0.288 0.000 1.255 358 F CB -0.472 38.151 39.000 -0.628 0.000 0.997 358 F HN 0.084 nan 8.300 nan 0.000 0.479 359 A N 0.717 123.306 122.820 -0.385 0.000 1.851 359 A HA -0.183 4.138 4.320 0.001 0.000 0.216 359 A C 2.275 179.582 177.584 -0.461 0.000 1.195 359 A CA 1.982 53.676 52.037 -0.571 0.000 0.622 359 A CB -1.304 17.620 19.000 -0.126 0.000 0.831 359 A HN 0.455 nan 8.150 nan 0.000 0.444 360 L N -0.315 120.672 121.223 -0.394 0.000 2.127 360 L HA -0.205 4.135 4.340 0.001 0.000 0.211 360 L C 1.953 178.706 176.870 -0.196 0.000 1.089 360 L CA 1.248 55.900 54.840 -0.313 0.000 0.757 360 L CB -0.667 41.099 42.059 -0.489 0.000 0.899 360 L HN 0.384 nan 8.230 nan 0.000 0.434 361 N N -1.033 117.551 118.700 -0.192 0.000 2.409 361 N HA -0.096 4.645 4.740 0.001 0.000 0.179 361 N C 1.184 176.526 175.510 -0.279 0.000 1.032 361 N CA 0.918 53.888 53.050 -0.134 0.000 0.898 361 N CB -0.085 38.399 38.487 -0.005 0.000 0.971 361 N HN 0.399 nan 8.380 nan 0.000 0.441 362 H N -0.799 117.961 119.070 -0.517 0.000 2.592 362 H HA 0.278 4.835 4.556 0.001 0.000 0.279 362 H C 0.224 175.454 175.328 -0.162 0.000 1.089 362 H CA -0.608 55.165 56.048 -0.459 0.000 1.150 362 H CB 0.146 29.393 29.762 -0.860 0.000 1.575 362 H HN -0.053 nan 8.280 nan 0.000 0.547 363 L N 0.000 121.213 121.223 -0.016 0.000 2.949 363 L HA 0.000 4.341 4.340 0.001 0.000 0.249 363 L CA 0.000 54.900 54.840 0.099 0.000 0.813 363 L CB 0.000 42.077 42.059 0.030 0.000 0.961 363 L HN 0.000 nan 8.230 nan 0.000 0.502