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 2j5t_1_A DATA FIRST_RESID 3 DATA SEQUENCE DSQTLVVKLG TSVLTGGSRR LNRAHIVELV RQCAQLHAAG HRIVIVTSGA DATA SEQUENCE IAAGREHLGY PELPATIASK QLLAAVGQSR LIQLWEQLFS IYGIHVGQML DATA SEQUENCE LTRADMEDRE RFLNARDTLR ALLDNNVVPV INENDAVATA EIKVGDNDNL DATA SEQUENCE SALAAILAGA DKLLLLTDQK GLYTADPRSN PQAELIKDVY GIDDALRAIX DATA SEQUENCE XXXXXXXXXG GMSTKLQAAD VACRAGIDTI IAAGSKPGVI GDVMEGISVG DATA SEQUENCE TLFHAQATPL ENRKRWIFGA PPAGEITVDE GATAAILERG SSLLPKGIKS DATA SEQUENCE VTGNFSRGEV IRICNLEGRD IAHGVSRYNS DALRRIAGHH SQEIDAILGY DATA SEQUENCE EYGPVAVHRD DMITR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.342 176.300 0.069 0.000 2.045 3 D CA 0.000 54.020 54.000 0.033 0.000 0.868 3 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 4 S N 0.421 116.121 115.700 0.000 0.000 2.568 4 S HA 0.408 4.878 4.470 0.000 0.000 0.282 4 S C -0.159 174.533 174.600 0.155 0.000 1.338 4 S CA 0.205 58.408 58.200 0.004 0.000 1.045 4 S CB 0.603 63.757 63.200 -0.076 0.000 0.873 4 S HN 0.271 nan 8.310 nan 0.000 0.516 5 Q N 1.268 121.274 119.800 0.342 0.000 2.495 5 Q HA 0.421 4.761 4.340 0.000 0.000 0.287 5 Q C -1.281 174.789 176.000 0.116 0.000 1.078 5 Q CA -0.885 55.018 55.803 0.167 0.000 0.793 5 Q CB 2.445 31.222 28.738 0.065 0.000 1.459 5 Q HN 0.691 nan 8.270 nan 0.000 0.422 6 T N 1.908 116.488 114.554 0.043 0.000 2.772 6 T HA 0.506 4.856 4.350 0.000 0.000 0.288 6 T C -1.179 173.517 174.700 -0.007 0.000 0.994 6 T CA -0.447 61.666 62.100 0.021 0.000 0.951 6 T CB 0.471 69.347 68.868 0.013 0.000 0.933 6 T HN 0.300 nan 8.240 nan 0.000 0.447 7 L N 5.134 126.348 121.223 -0.014 0.000 2.349 7 L HA 0.695 5.035 4.340 0.000 0.000 0.278 7 L C -0.960 175.894 176.870 -0.028 0.000 0.996 7 L CA -0.628 54.193 54.840 -0.032 0.000 0.825 7 L CB 1.479 43.507 42.059 -0.052 0.000 1.243 7 L HN 0.393 nan 8.230 nan 0.000 0.412 8 V N 5.963 125.856 119.914 -0.035 0.000 2.432 8 V HA 0.436 4.556 4.120 0.000 0.000 0.275 8 V C -0.186 175.884 176.094 -0.039 0.000 1.043 8 V CA -0.487 61.788 62.300 -0.042 0.000 0.925 8 V CB 1.499 33.294 31.823 -0.046 0.000 0.985 8 V HN 0.557 nan 8.190 nan 0.000 0.466 9 V N 5.627 125.517 119.914 -0.039 0.000 2.384 9 V HA 0.445 4.565 4.120 0.000 0.000 0.287 9 V C 0.148 176.222 176.094 -0.033 0.000 1.020 9 V CA -0.846 61.440 62.300 -0.024 0.000 0.850 9 V CB 1.672 33.496 31.823 0.001 0.000 0.987 9 V HN 0.752 nan 8.190 nan 0.000 0.436 10 K N 5.125 125.513 120.400 -0.021 0.000 2.213 10 K HA 0.594 4.914 4.320 0.000 0.000 0.270 10 K C -1.584 175.028 176.600 0.021 0.000 1.002 10 K CA -0.583 55.695 56.287 -0.015 0.000 0.868 10 K CB 1.403 33.888 32.500 -0.025 0.000 1.093 10 K HN 0.554 nan 8.250 nan 0.000 0.454 11 L N 3.376 124.628 121.223 0.048 0.000 2.316 11 L HA 0.391 4.731 4.340 0.000 0.000 0.280 11 L C 0.778 177.705 176.870 0.094 0.000 1.006 11 L CA -0.610 54.291 54.840 0.101 0.000 0.836 11 L CB 1.737 43.914 42.059 0.198 0.000 1.221 11 L HN 0.708 nan 8.230 nan 0.000 0.418 12 G N 1.002 109.847 108.800 0.074 0.000 2.599 12 G HA2 0.303 4.263 3.960 0.000 0.000 0.264 12 G HA3 0.303 4.263 3.960 0.000 0.000 0.264 12 G C 0.731 175.678 174.900 0.079 0.000 1.200 12 G CA -0.241 44.898 45.100 0.065 0.000 0.896 12 G HN 0.612 nan 8.290 nan 0.000 0.536 13 T N 0.655 115.250 114.554 0.068 0.000 2.759 13 T HA -0.208 4.142 4.350 0.000 0.000 0.269 13 T C 2.883 177.618 174.700 0.059 0.000 1.042 13 T CA 2.097 64.236 62.100 0.066 0.000 1.140 13 T CB -0.322 68.579 68.868 0.056 0.000 0.864 13 T HN 0.681 nan 8.240 nan 0.000 0.455 14 S N 1.491 117.223 115.700 0.055 0.000 2.359 14 S HA -0.118 4.352 4.470 0.000 0.000 0.224 14 S C 2.177 176.819 174.600 0.070 0.000 1.035 14 S CA 1.223 59.456 58.200 0.053 0.000 1.018 14 S CB -1.037 62.193 63.200 0.050 0.000 0.876 14 S HN 0.328 nan 8.310 nan 0.000 0.448 15 V N 2.224 122.187 119.914 0.082 0.000 2.358 15 V HA -0.067 4.053 4.120 0.000 0.000 0.246 15 V C 2.540 178.704 176.094 0.117 0.000 1.047 15 V CA 1.642 64.006 62.300 0.106 0.000 1.035 15 V CB -0.866 31.015 31.823 0.096 0.000 0.658 15 V HN 0.451 nan 8.190 nan 0.000 0.452 16 L N 0.573 121.850 121.223 0.090 0.000 2.201 16 L HA -0.107 4.233 4.340 0.000 0.000 0.212 16 L C 2.475 179.343 176.870 -0.003 0.000 1.105 16 L CA 1.898 56.771 54.840 0.056 0.000 0.775 16 L CB -0.668 41.437 42.059 0.078 0.000 0.913 16 L HN 0.602 nan 8.230 nan 0.000 0.440 17 T N -4.802 109.754 114.554 0.004 0.000 3.022 17 T HA 0.200 4.550 4.350 0.000 0.000 0.250 17 T C 1.429 176.079 174.700 -0.083 0.000 1.060 17 T CA 0.412 62.489 62.100 -0.038 0.000 1.013 17 T CB 0.571 69.439 68.868 -0.001 0.000 0.982 17 T HN 0.367 nan 8.240 nan 0.000 0.508 18 G N 1.267 110.056 108.800 -0.017 0.000 2.198 18 G HA2 0.130 4.090 3.960 0.000 0.000 0.260 18 G HA3 0.130 4.090 3.960 0.000 0.000 0.260 18 G C 0.981 175.906 174.900 0.041 0.000 1.025 18 G CA 0.290 45.417 45.100 0.046 0.000 0.769 18 G HN 1.829 nan 8.290 nan 0.000 0.507 19 G N -2.029 106.791 108.800 0.032 0.000 2.171 19 G HA2 0.230 4.190 3.960 0.000 0.000 0.238 19 G HA3 0.230 4.190 3.960 0.000 0.000 0.238 19 G C 0.541 175.445 174.900 0.006 0.000 1.039 19 G CA 1.305 46.420 45.100 0.025 0.000 0.759 19 G HN 2.545 nan 8.290 nan 0.000 0.501 20 S N -1.539 114.159 115.700 -0.003 0.000 2.811 20 S HA 0.784 5.254 4.470 0.000 0.000 0.311 20 S C 1.086 175.691 174.600 0.008 0.000 1.152 20 S CA -0.049 58.145 58.200 -0.009 0.000 0.864 20 S CB 1.241 64.427 63.200 -0.024 0.000 1.226 20 S HN 0.827 nan 8.310 nan 0.000 0.541 21 R N -0.218 120.288 120.500 0.011 0.000 2.334 21 R HA 0.341 4.681 4.340 0.000 0.000 0.216 21 R C -0.390 176.004 176.300 0.157 0.000 0.905 21 R CA -0.322 55.815 56.100 0.062 0.000 1.064 21 R CB -0.246 30.032 30.300 -0.036 0.000 1.046 21 R HN 0.454 nan 8.270 nan 0.000 0.508 22 R N 1.112 121.664 120.500 0.088 0.000 2.513 22 R HA 0.384 4.724 4.340 0.000 0.000 0.301 22 R C -0.627 175.674 176.300 0.001 0.000 0.968 22 R CA -0.770 55.374 56.100 0.073 0.000 0.872 22 R CB 2.120 32.460 30.300 0.066 0.000 1.177 22 R HN -0.047 nan 8.270 nan 0.000 0.444 23 L N 2.564 123.779 121.223 -0.013 0.000 2.601 23 L HA -0.038 4.302 4.340 0.000 0.000 0.277 23 L C 0.407 177.217 176.870 -0.100 0.000 1.219 23 L CA 0.351 55.156 54.840 -0.058 0.000 0.915 23 L CB 0.038 42.053 42.059 -0.073 0.000 1.160 23 L HN 0.585 nan 8.230 nan 0.000 0.494 24 N N 3.783 122.395 118.700 -0.146 0.000 2.527 24 N HA 0.157 4.897 4.740 0.000 0.000 0.236 24 N C 0.734 176.141 175.510 -0.173 0.000 0.999 24 N CA -0.283 52.639 53.050 -0.213 0.000 0.935 24 N CB 0.858 39.082 38.487 -0.437 0.000 1.132 24 N HN 0.474 nan 8.380 nan 0.000 0.511 25 R N 2.002 122.420 120.500 -0.135 0.000 2.236 25 R HA 0.037 4.377 4.340 0.000 0.000 0.208 25 R C 1.585 177.839 176.300 -0.077 0.000 1.036 25 R CA 0.913 56.937 56.100 -0.128 0.000 1.001 25 R CB 0.146 30.376 30.300 -0.117 0.000 0.896 25 R HN 0.532 nan 8.270 nan 0.000 0.464 26 A N 0.869 123.671 122.820 -0.031 0.000 1.855 26 A HA -0.164 4.156 4.320 0.000 0.000 0.215 26 A C 1.532 179.200 177.584 0.140 0.000 1.191 26 A CA 1.270 53.339 52.037 0.053 0.000 0.613 26 A CB -0.514 18.543 19.000 0.096 0.000 0.829 26 A HN 0.223 nan 8.150 nan 0.000 0.442 27 H N 0.089 119.126 119.070 -0.056 0.000 2.353 27 H HA -0.044 4.512 4.556 0.000 0.000 0.300 27 H C 1.948 177.233 175.328 -0.071 0.000 1.090 27 H CA 1.539 57.558 56.048 -0.048 0.000 1.327 27 H CB -0.500 29.242 29.762 -0.033 0.000 1.383 27 H HN 0.487 nan 8.280 nan 0.000 0.508 28 I N -0.695 119.882 120.570 0.012 0.000 2.202 28 I HA -0.217 3.954 4.170 0.000 0.000 0.242 28 I C 2.512 178.534 176.117 -0.158 0.000 1.091 28 I CA 0.928 62.147 61.300 -0.135 0.000 1.368 28 I CB -0.344 37.452 38.000 -0.341 0.000 1.058 28 I HN 0.098 nan 8.210 nan 0.000 0.410 29 V N 1.007 120.843 119.914 -0.130 0.000 2.469 29 V HA -0.303 3.817 4.120 0.000 0.000 0.251 29 V C 2.487 178.541 176.094 -0.067 0.000 1.064 29 V CA 2.375 64.617 62.300 -0.097 0.000 1.066 29 V CB -0.342 31.459 31.823 -0.036 0.000 0.667 29 V HN 0.455 nan 8.190 nan 0.000 0.461 30 E N 0.000 120.175 120.200 -0.042 0.000 2.152 30 E HA -0.119 4.231 4.350 0.000 0.000 0.192 30 E C 1.910 178.470 176.600 -0.066 0.000 0.983 30 E CA 1.520 57.895 56.400 -0.041 0.000 0.818 30 E CB -0.415 29.265 29.700 -0.033 0.000 0.758 30 E HN 0.664 nan 8.360 nan 0.000 0.467 31 L N -0.723 120.469 121.223 -0.052 0.000 2.179 31 L HA -0.060 4.280 4.340 0.000 0.000 0.208 31 L C 2.327 179.152 176.870 -0.074 0.000 1.096 31 L CA 0.411 55.236 54.840 -0.025 0.000 0.779 31 L CB -0.225 41.865 42.059 0.051 0.000 0.922 31 L HN 0.029 nan 8.230 nan 0.000 0.443 32 V N 0.034 119.837 119.914 -0.185 0.000 2.295 32 V HA -0.289 3.831 4.120 0.000 0.000 0.246 32 V C 2.705 178.464 176.094 -0.559 0.000 1.049 32 V CA 1.841 63.857 62.300 -0.472 0.000 1.024 32 V CB -0.649 30.771 31.823 -0.670 0.000 0.648 32 V HN 0.471 nan 8.190 nan 0.000 0.447 33 R N 0.012 120.201 120.500 -0.519 0.000 2.096 33 R HA -0.265 4.075 4.340 0.000 0.000 0.240 33 R C 2.346 178.446 176.300 -0.333 0.000 1.139 33 R CA 2.302 58.032 56.100 -0.616 0.000 0.952 33 R CB -0.288 29.890 30.300 -0.204 0.000 0.854 33 R HN 0.614 nan 8.270 nan 0.000 0.436 34 Q N -0.500 119.198 119.800 -0.169 0.000 2.124 34 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 34 Q C 2.427 178.410 176.000 -0.029 0.000 0.977 34 Q CA 1.685 57.445 55.803 -0.072 0.000 0.850 34 Q CB -0.070 28.645 28.738 -0.038 0.000 0.901 34 Q HN 0.487 nan 8.270 nan 0.000 0.429 35 C N 0.282 119.575 119.300 -0.012 0.000 2.446 35 C HA -0.070 4.390 4.460 0.000 0.000 0.277 35 C C 2.897 177.979 174.990 0.153 0.000 1.275 35 C CA 0.642 59.731 59.018 0.117 0.000 1.727 35 C CB -1.175 26.736 27.740 0.285 0.000 2.010 35 C HN 0.621 nan 8.230 nan 0.000 0.486 36 A N -0.052 122.791 122.820 0.038 0.000 1.908 36 A HA -0.294 4.026 4.320 0.000 0.000 0.218 36 A C 2.135 179.772 177.584 0.088 0.000 1.181 36 A CA 2.027 54.086 52.037 0.036 0.000 0.627 36 A CB -0.833 17.991 19.000 -0.293 0.000 0.818 36 A HN 0.725 nan 8.150 nan 0.000 0.445 37 Q N -0.581 119.228 119.800 0.015 0.000 2.077 37 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 37 Q C 2.060 178.126 176.000 0.109 0.000 0.989 37 Q CA 1.980 57.818 55.803 0.058 0.000 0.853 37 Q CB -0.263 28.491 28.738 0.026 0.000 0.907 37 Q HN 0.731 nan 8.270 nan 0.000 0.418 38 L N -0.838 120.465 121.223 0.134 0.000 2.072 38 L HA -0.189 4.151 4.340 0.000 0.000 0.205 38 L C 2.700 179.704 176.870 0.223 0.000 1.079 38 L CA 1.131 56.103 54.840 0.220 0.000 0.752 38 L CB -0.855 41.303 42.059 0.164 0.000 0.906 38 L HN 0.434 nan 8.230 nan 0.000 0.436 39 H N 0.792 119.925 119.070 0.106 0.000 2.353 39 H HA -0.214 4.342 4.556 -0.000 0.000 0.298 39 H C 2.078 177.429 175.328 0.040 0.000 1.103 39 H CA 1.879 57.970 56.048 0.071 0.000 1.293 39 H CB 0.346 30.149 29.762 0.068 0.000 1.372 39 H HN 0.342 nan 8.280 nan 0.000 0.501 40 A N 0.750 123.663 122.820 0.156 0.000 2.015 40 A HA 0.048 4.368 4.320 0.000 0.000 0.219 40 A C 2.495 180.073 177.584 -0.011 0.000 1.163 40 A CA 1.211 53.295 52.037 0.079 0.000 0.646 40 A CB -0.666 18.404 19.000 0.117 0.000 0.806 40 A HN 0.528 nan 8.150 nan 0.000 0.448 41 A N -1.771 121.042 122.820 -0.012 0.000 2.235 41 A HA 0.404 4.724 4.320 0.000 0.000 0.208 41 A C 1.693 179.123 177.584 -0.257 0.000 1.172 41 A CA 1.226 53.212 52.037 -0.085 0.000 0.786 41 A CB -0.850 18.146 19.000 -0.007 0.000 0.804 41 A HN 1.820 nan 8.150 nan 0.000 0.479 42 G N -1.665 106.980 108.800 -0.258 0.000 2.159 42 G HA2 -0.172 3.788 3.960 0.000 0.000 0.227 42 G HA3 -0.172 3.788 3.960 0.000 0.000 0.227 42 G C 0.054 174.751 174.900 -0.338 0.000 0.986 42 G CA 0.122 45.040 45.100 -0.304 0.000 0.651 42 G HN 0.631 nan 8.290 nan 0.000 0.523 43 H N 0.220 119.238 119.070 -0.087 0.000 2.508 43 H HA 0.570 5.126 4.556 0.000 0.000 0.358 43 H C 0.681 175.968 175.328 -0.068 0.000 1.212 43 H CA -0.066 55.949 56.048 -0.055 0.000 1.356 43 H CB 0.706 30.458 29.762 -0.016 0.000 1.525 43 H HN 0.314 nan 8.280 nan 0.000 0.578 44 R N 1.576 122.145 120.500 0.115 0.000 2.360 44 R HA 0.389 4.729 4.340 0.000 0.000 0.318 44 R C -0.585 175.751 176.300 0.059 0.000 0.950 44 R CA -0.680 55.453 56.100 0.054 0.000 0.837 44 R CB 1.270 31.583 30.300 0.021 0.000 1.165 44 R HN 0.309 nan 8.270 nan 0.000 0.458 45 I N 3.658 124.270 120.570 0.071 0.000 2.377 45 I HA 0.335 4.505 4.170 0.000 0.000 0.293 45 I C -0.118 175.979 176.117 -0.033 0.000 0.987 45 I CA -1.022 60.299 61.300 0.036 0.000 1.185 45 I CB 1.868 39.916 38.000 0.080 0.000 1.341 45 I HN 0.315 nan 8.210 nan 0.000 0.455 46 V N 6.727 126.611 119.914 -0.051 0.000 2.407 46 V HA 0.413 4.533 4.120 0.000 0.000 0.291 46 V C 0.139 176.164 176.094 -0.114 0.000 1.018 46 V CA -0.620 61.625 62.300 -0.092 0.000 0.842 46 V CB 2.154 33.932 31.823 -0.074 0.000 0.996 46 V HN 0.376 nan 8.190 nan 0.000 0.426 47 I N 5.406 125.864 120.570 -0.186 0.000 2.365 47 I HA 0.368 4.538 4.170 0.000 0.000 0.291 47 I C -0.016 175.955 176.117 -0.243 0.000 1.004 47 I CA -0.233 60.915 61.300 -0.254 0.000 1.311 47 I CB 1.738 39.442 38.000 -0.494 0.000 1.401 47 I HN 0.240 nan 8.210 nan 0.000 0.491 48 V N 5.576 125.382 119.914 -0.180 0.000 2.350 48 V HA 0.321 4.441 4.120 0.000 0.000 0.285 48 V C 0.236 176.266 176.094 -0.106 0.000 1.014 48 V CA -0.453 61.767 62.300 -0.134 0.000 0.831 48 V CB 1.700 33.475 31.823 -0.079 0.000 1.000 48 V HN 0.846 nan 8.190 nan 0.000 0.433 49 T N 3.690 118.180 114.554 -0.106 0.000 2.888 49 T HA 0.663 5.013 4.350 0.000 0.000 0.284 49 T C 0.133 174.875 174.700 0.069 0.000 1.017 49 T CA -0.123 61.986 62.100 0.015 0.000 1.022 49 T CB 1.579 70.484 68.868 0.061 0.000 1.013 49 T HN 0.677 nan 8.240 nan 0.000 0.465 50 S N 1.301 117.071 115.700 0.117 0.000 2.721 50 S HA 0.749 5.219 4.470 0.000 0.000 0.296 50 S C 1.153 175.826 174.600 0.122 0.000 1.093 50 S CA -0.057 58.200 58.200 0.095 0.000 0.959 50 S CB 0.773 64.017 63.200 0.074 0.000 1.301 50 S HN 1.546 nan 8.310 nan 0.000 0.550 51 G N 0.086 108.941 108.800 0.091 0.000 2.143 51 G HA2 -0.198 3.762 3.960 0.000 0.000 0.248 51 G HA3 -0.198 3.762 3.960 0.000 0.000 0.248 51 G C 0.762 175.710 174.900 0.080 0.000 0.991 51 G CA 0.724 45.875 45.100 0.085 0.000 0.689 51 G HN 0.916 nan 8.290 nan 0.000 0.522 52 A N -0.056 122.811 122.820 0.079 0.000 1.854 52 A HA 0.291 4.611 4.320 0.000 0.000 0.214 52 A C 2.361 179.977 177.584 0.052 0.000 1.192 52 A CA 1.746 53.824 52.037 0.068 0.000 0.611 52 A CB -0.314 18.724 19.000 0.063 0.000 0.832 52 A HN 0.735 nan 8.150 nan 0.000 0.442 53 I N -0.060 120.540 120.570 0.050 0.000 2.208 53 I HA -0.307 3.863 4.170 0.000 0.000 0.245 53 I C 3.006 179.154 176.117 0.053 0.000 1.097 53 I CA 1.029 62.358 61.300 0.047 0.000 1.363 53 I CB -0.404 37.623 38.000 0.046 0.000 1.051 53 I HN 0.376 nan 8.210 nan 0.000 0.413 54 A N 0.932 123.788 122.820 0.061 0.000 1.873 54 A HA -0.281 4.040 4.320 0.000 0.000 0.218 54 A C 2.551 180.169 177.584 0.057 0.000 1.193 54 A CA 2.344 54.425 52.037 0.073 0.000 0.629 54 A CB -1.043 18.000 19.000 0.071 0.000 0.826 54 A HN 0.458 nan 8.150 nan 0.000 0.447 55 A N -0.751 122.093 122.820 0.040 0.000 1.933 55 A HA 0.122 4.442 4.320 0.000 0.000 0.218 55 A C 2.422 180.013 177.584 0.012 0.000 1.175 55 A CA 1.989 54.036 52.037 0.017 0.000 0.628 55 A CB -1.409 17.599 19.000 0.013 0.000 0.814 55 A HN 0.803 nan 8.150 nan 0.000 0.444 56 G N -0.276 108.538 108.800 0.023 0.000 2.446 56 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 56 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 56 G C 1.743 176.627 174.900 -0.027 0.000 1.168 56 G CA 0.894 46.008 45.100 0.024 0.000 0.771 56 G HN 0.579 nan 8.290 nan 0.000 0.551 57 R N 0.267 120.742 120.500 -0.040 0.000 2.083 57 R HA -0.093 4.247 4.340 0.000 0.000 0.237 57 R C 2.456 178.459 176.300 -0.495 0.000 1.137 57 R CA 1.462 57.490 56.100 -0.119 0.000 0.951 57 R CB -0.522 29.830 30.300 0.088 0.000 0.851 57 R HN 0.529 nan 8.270 nan 0.000 0.434 58 E N 0.219 120.143 120.200 -0.460 0.000 2.051 58 E HA -0.249 4.101 4.350 0.000 0.000 0.192 58 E C 1.933 178.311 176.600 -0.370 0.000 0.991 58 E CA 1.399 57.410 56.400 -0.649 0.000 0.799 58 E CB -0.061 29.528 29.700 -0.185 0.000 0.748 58 E HN 0.371 nan 8.360 nan 0.000 0.449 59 H N 0.009 118.931 119.070 -0.247 0.000 2.462 59 H HA 0.057 4.613 4.556 -0.000 0.000 0.292 59 H C 1.550 176.788 175.328 -0.150 0.000 1.049 59 H CA 0.965 56.919 56.048 -0.157 0.000 1.334 59 H CB 0.044 29.748 29.762 -0.096 0.000 1.404 59 H HN 0.131 nan 8.280 nan 0.000 0.544 60 L N -0.204 120.862 121.223 -0.262 0.000 2.629 60 L HA 0.199 4.539 4.340 0.000 0.000 0.230 60 L C 1.087 177.816 176.870 -0.234 0.000 1.151 60 L CA 0.336 55.027 54.840 -0.249 0.000 0.924 60 L CB -0.139 41.838 42.059 -0.137 0.000 1.137 60 L HN 0.580 nan 8.230 nan 0.000 0.457 61 G N -0.267 108.341 108.800 -0.320 0.000 2.323 61 G HA2 -0.348 3.612 3.960 0.000 0.000 0.292 61 G HA3 -0.348 3.612 3.960 0.000 0.000 0.292 61 G C 0.116 174.960 174.900 -0.094 0.000 1.040 61 G CA 0.076 45.037 45.100 -0.232 0.000 0.942 61 G HN 0.539 nan 8.290 nan 0.000 0.506 62 Y N -2.910 117.382 120.300 -0.014 0.000 3.001 62 Y HA -0.207 4.343 4.550 0.000 0.000 0.187 62 Y C -0.595 175.300 175.900 -0.009 0.000 1.462 62 Y CA 0.165 58.261 58.100 -0.007 0.000 0.936 62 Y CB -1.689 36.768 38.460 -0.006 0.000 1.337 62 Y HN 0.564 nan 8.280 nan 0.000 0.428 63 P HA 0.202 nan 4.420 nan 0.000 0.278 63 P C -0.324 177.007 177.300 0.053 0.000 1.258 63 P CA -0.492 62.636 63.100 0.047 0.000 0.811 63 P CB 1.214 32.919 31.700 0.009 0.000 1.063 64 E N 1.046 121.267 120.200 0.036 0.000 2.223 64 E HA 0.419 4.769 4.350 0.000 0.000 0.282 64 E C -1.257 175.356 176.600 0.022 0.000 1.046 64 E CA -0.153 56.265 56.400 0.029 0.000 0.857 64 E CB -0.219 29.494 29.700 0.022 0.000 1.055 64 E HN 0.311 nan 8.360 nan 0.000 0.409 65 L N 5.525 126.762 121.223 0.024 0.000 2.422 65 L HA 0.535 4.875 4.340 0.000 0.000 0.264 65 L C -2.034 174.847 176.870 0.018 0.000 0.984 65 L CA -2.432 52.419 54.840 0.019 0.000 0.819 65 L CB 1.941 44.012 42.059 0.020 0.000 1.330 65 L HN 0.610 nan 8.230 nan 0.000 0.410 66 P HA 0.021 nan 4.420 nan 0.000 0.267 66 P C -0.585 176.724 177.300 0.016 0.000 1.201 66 P CA -0.367 62.742 63.100 0.014 0.000 0.775 66 P CB 0.628 32.335 31.700 0.012 0.000 0.854 67 A N 1.927 124.756 122.820 0.015 0.000 2.915 67 A HA 0.484 4.804 4.320 0.000 0.000 0.292 67 A C 0.603 178.195 177.584 0.015 0.000 1.632 67 A CA -0.010 52.036 52.037 0.015 0.000 1.337 67 A CB -1.122 17.887 19.000 0.014 0.000 1.111 67 A HN 0.632 nan 8.150 nan 0.000 0.569 68 T N -2.158 112.406 114.554 0.016 0.000 2.864 68 T HA 0.513 4.863 4.350 0.000 0.000 0.299 68 T C 0.811 175.521 174.700 0.017 0.000 1.166 68 T CA -0.582 61.527 62.100 0.015 0.000 1.007 68 T CB 0.579 69.455 68.868 0.014 0.000 1.219 68 T HN 0.059 nan 8.240 nan 0.000 0.506 69 I N 1.311 121.891 120.570 0.016 0.000 2.194 69 I HA -0.099 4.071 4.170 0.000 0.000 0.246 69 I C 2.966 179.094 176.117 0.018 0.000 1.093 69 I CA 2.115 63.425 61.300 0.017 0.000 1.355 69 I CB -0.938 37.072 38.000 0.017 0.000 1.046 69 I HN 0.889 nan 8.210 nan 0.000 0.413 70 A N -0.431 122.399 122.820 0.016 0.000 1.972 70 A HA -0.179 4.141 4.320 0.000 0.000 0.219 70 A C 2.506 180.100 177.584 0.017 0.000 1.169 70 A CA 2.089 54.135 52.037 0.016 0.000 0.635 70 A CB -0.798 18.210 19.000 0.014 0.000 0.810 70 A HN 0.408 nan 8.150 nan 0.000 0.446 71 S N -0.359 115.352 115.700 0.017 0.000 2.368 71 S HA -0.120 4.350 4.470 0.000 0.000 0.224 71 S C 1.939 176.553 174.600 0.022 0.000 1.029 71 S CA 1.512 59.723 58.200 0.019 0.000 0.988 71 S CB -0.185 63.026 63.200 0.020 0.000 0.838 71 S HN 0.658 nan 8.310 nan 0.000 0.462 72 K N 1.100 121.514 120.400 0.023 0.000 2.057 72 K HA -0.098 4.222 4.320 0.000 0.000 0.207 72 K C 2.361 178.977 176.600 0.025 0.000 1.049 72 K CA 1.179 57.482 56.287 0.026 0.000 0.931 72 K CB -0.180 32.335 32.500 0.026 0.000 0.714 72 K HN 0.437 nan 8.250 nan 0.000 0.440 73 Q N 0.629 120.443 119.800 0.022 0.000 2.119 73 Q HA -0.136 4.204 4.340 0.000 0.000 0.201 73 Q C 2.303 178.315 176.000 0.021 0.000 0.972 73 Q CA 1.136 56.952 55.803 0.022 0.000 0.847 73 Q CB -0.248 28.502 28.738 0.019 0.000 0.903 73 Q HN 0.290 nan 8.270 nan 0.000 0.433 74 L N -0.797 120.438 121.223 0.020 0.000 2.093 74 L HA -0.101 4.239 4.340 0.000 0.000 0.208 74 L C 1.882 178.765 176.870 0.023 0.000 1.085 74 L CA 1.630 56.481 54.840 0.019 0.000 0.755 74 L CB -0.629 41.439 42.059 0.016 0.000 0.904 74 L HN 0.079 nan 8.230 nan 0.000 0.435 75 L N 0.104 121.341 121.223 0.024 0.000 2.093 75 L HA -0.091 4.249 4.340 0.000 0.000 0.208 75 L C 2.842 179.731 176.870 0.031 0.000 1.085 75 L CA 1.085 55.941 54.840 0.027 0.000 0.755 75 L CB -0.890 41.186 42.059 0.029 0.000 0.904 75 L HN 0.472 nan 8.230 nan 0.000 0.435 76 A N -0.055 122.784 122.820 0.031 0.000 1.930 76 A HA -0.096 4.224 4.320 0.000 0.000 0.217 76 A C 2.540 180.143 177.584 0.031 0.000 1.175 76 A CA 1.464 53.521 52.037 0.032 0.000 0.627 76 A CB -0.582 18.436 19.000 0.030 0.000 0.815 76 A HN 0.375 nan 8.150 nan 0.000 0.443 77 A N -0.386 122.450 122.820 0.027 0.000 1.865 77 A HA -0.060 4.260 4.320 0.000 0.000 0.217 77 A C 2.231 179.833 177.584 0.029 0.000 1.191 77 A CA 1.971 54.023 52.037 0.026 0.000 0.623 77 A CB -1.088 17.926 19.000 0.023 0.000 0.826 77 A HN 0.412 nan 8.150 nan 0.000 0.444 78 V N -0.148 119.788 119.914 0.037 0.000 2.343 78 V HA -0.165 3.955 4.120 0.000 0.000 0.247 78 V C 2.773 178.892 176.094 0.042 0.000 1.051 78 V CA 2.008 64.340 62.300 0.053 0.000 1.036 78 V CB -1.379 30.490 31.823 0.076 0.000 0.654 78 V HN 0.640 nan 8.190 nan 0.000 0.451 79 G N -0.962 107.860 108.800 0.037 0.000 2.394 79 G HA2 -0.306 3.654 3.960 0.000 0.000 0.214 79 G HA3 -0.306 3.654 3.960 0.000 0.000 0.214 79 G C 1.507 176.425 174.900 0.031 0.000 1.176 79 G CA 0.920 46.038 45.100 0.030 0.000 0.786 79 G HN 0.484 nan 8.290 nan 0.000 0.533 80 Q N 1.244 121.066 119.800 0.038 0.000 2.135 80 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 80 Q C 2.611 178.637 176.000 0.043 0.000 0.981 80 Q CA 2.082 57.913 55.803 0.048 0.000 0.856 80 Q CB -0.703 28.058 28.738 0.039 0.000 0.902 80 Q HN 0.409 nan 8.270 nan 0.000 0.425 81 S N -0.546 115.166 115.700 0.021 0.000 2.370 81 S HA -0.183 4.287 4.470 0.000 0.000 0.226 81 S C 1.953 176.542 174.600 -0.019 0.000 1.033 81 S CA 1.169 59.372 58.200 0.004 0.000 1.011 81 S CB -0.165 63.032 63.200 -0.006 0.000 0.852 81 S HN 0.431 nan 8.310 nan 0.000 0.457 82 R N 0.285 120.755 120.500 -0.050 0.000 2.075 82 R HA 0.141 4.481 4.340 0.000 0.000 0.226 82 R C 2.466 178.745 176.300 -0.035 0.000 1.114 82 R CA 0.949 56.987 56.100 -0.102 0.000 0.972 82 R CB -0.993 29.206 30.300 -0.170 0.000 0.869 82 R HN 0.440 nan 8.270 nan 0.000 0.437 83 L N 0.526 121.766 121.223 0.027 0.000 1.978 83 L HA -0.266 4.074 4.340 0.000 0.000 0.218 83 L C 2.490 179.486 176.870 0.210 0.000 1.075 83 L CA 1.382 56.292 54.840 0.117 0.000 0.767 83 L CB -0.402 41.780 42.059 0.204 0.000 0.890 83 L HN 0.122 nan 8.230 nan 0.000 0.434 84 I N -0.522 120.164 120.570 0.193 0.000 2.286 84 I HA -0.315 3.855 4.170 0.000 0.000 0.248 84 I C 2.533 178.753 176.117 0.171 0.000 1.115 84 I CA 1.408 62.841 61.300 0.221 0.000 1.392 84 I CB -0.316 37.758 38.000 0.123 0.000 1.065 84 I HN 0.316 nan 8.210 nan 0.000 0.418 85 Q N 0.037 119.887 119.800 0.082 0.000 2.061 85 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 85 Q C 2.389 178.412 176.000 0.037 0.000 0.984 85 Q CA 2.029 57.857 55.803 0.042 0.000 0.846 85 Q CB -0.280 28.449 28.738 -0.015 0.000 0.902 85 Q HN 0.584 nan 8.270 nan 0.000 0.421 86 L N -0.584 120.632 121.223 -0.012 0.000 1.989 86 L HA -0.223 4.117 4.340 0.000 0.000 0.211 86 L C 2.043 178.862 176.870 -0.085 0.000 1.071 86 L CA 1.719 56.489 54.840 -0.117 0.000 0.749 86 L CB -0.391 41.508 42.059 -0.266 0.000 0.890 86 L HN 0.480 nan 8.230 nan 0.000 0.431 87 W N -0.009 121.331 121.300 0.068 0.000 2.355 87 W HA -0.229 4.431 4.660 -0.000 0.000 0.309 87 W C 2.708 179.353 176.519 0.209 0.000 1.206 87 W CA 0.990 58.424 57.345 0.148 0.000 1.284 87 W CB -0.249 29.311 29.460 0.167 0.000 1.145 87 W HN 0.192 nan 8.180 nan 0.000 0.502 88 E N 0.744 121.165 120.200 0.367 0.000 2.085 88 E HA -0.248 4.102 4.350 0.000 0.000 0.194 88 E C 1.810 178.540 176.600 0.218 0.000 0.994 88 E CA 1.707 58.267 56.400 0.266 0.000 0.801 88 E CB -0.269 29.533 29.700 0.170 0.000 0.743 88 E HN 0.472 nan 8.360 nan 0.000 0.453 89 Q N -0.022 119.863 119.800 0.143 0.000 2.016 89 Q HA -0.060 4.280 4.340 0.000 0.000 0.200 89 Q C 2.614 178.661 176.000 0.079 0.000 0.978 89 Q CA 1.284 57.136 55.803 0.082 0.000 0.833 89 Q CB -0.067 28.686 28.738 0.025 0.000 0.895 89 Q HN 0.297 nan 8.270 nan 0.000 0.427 90 L N -0.523 120.729 121.223 0.049 0.000 2.046 90 L HA -0.166 4.174 4.340 0.000 0.000 0.208 90 L C 2.143 179.067 176.870 0.090 0.000 1.077 90 L CA 1.120 55.962 54.840 0.003 0.000 0.747 90 L CB -0.368 41.603 42.059 -0.146 0.000 0.896 90 L HN 0.210 nan 8.230 nan 0.000 0.432 91 F N 0.122 120.179 119.950 0.178 0.000 2.365 91 F HA -0.181 4.346 4.527 0.000 0.000 0.300 91 F C 2.821 178.698 175.800 0.128 0.000 1.090 91 F CA 1.165 59.270 58.000 0.176 0.000 1.408 91 F CB -0.124 38.952 39.000 0.127 0.000 1.060 91 F HN 0.165 nan 8.300 nan 0.000 0.534 92 S N -0.084 115.766 115.700 0.249 0.000 2.489 92 S HA -0.108 4.362 4.470 0.000 0.000 0.228 92 S C 1.873 176.505 174.600 0.053 0.000 0.995 92 S CA 0.533 58.810 58.200 0.129 0.000 0.934 92 S CB -0.803 62.460 63.200 0.105 0.000 0.771 92 S HN 0.426 nan 8.310 nan 0.000 0.522 93 I N -0.003 120.581 120.570 0.024 0.000 2.264 93 I HA -0.175 3.995 4.170 0.000 0.000 0.248 93 I C 1.267 177.180 176.117 -0.340 0.000 1.111 93 I CA 1.402 62.590 61.300 -0.186 0.000 1.382 93 I CB -0.281 37.542 38.000 -0.297 0.000 1.060 93 I HN 0.335 nan 8.210 nan 0.000 0.418 94 Y N 0.483 120.795 120.300 0.019 0.000 2.532 94 Y HA 0.323 4.873 4.550 -0.000 0.000 0.283 94 Y C 1.604 177.512 175.900 0.013 0.000 1.181 94 Y CA 0.087 58.204 58.100 0.028 0.000 1.256 94 Y CB -0.034 38.458 38.460 0.054 0.000 1.112 94 Y HN 0.206 nan 8.280 nan 0.000 0.521 95 G N 1.357 110.194 108.800 0.061 0.000 2.283 95 G HA2 -0.314 3.646 3.960 0.000 0.000 0.280 95 G HA3 -0.314 3.646 3.960 0.000 0.000 0.280 95 G C -0.080 174.748 174.900 -0.119 0.000 1.029 95 G CA 0.342 45.423 45.100 -0.031 0.000 0.840 95 G HN 0.416 nan 8.290 nan 0.000 0.505 96 I N 0.497 121.029 120.570 -0.063 0.000 2.460 96 I HA 0.434 4.604 4.170 0.000 0.000 0.298 96 I C 0.449 176.444 176.117 -0.204 0.000 0.989 96 I CA -1.233 59.938 61.300 -0.215 0.000 1.173 96 I CB 1.278 39.131 38.000 -0.245 0.000 1.338 96 I HN 0.017 nan 8.210 nan 0.000 0.456 97 H N 4.148 123.169 119.070 -0.081 0.000 2.496 97 H HA 0.621 5.177 4.556 0.000 0.000 0.342 97 H C -0.431 174.806 175.328 -0.152 0.000 1.170 97 H CA -0.568 55.444 56.048 -0.059 0.000 1.274 97 H CB 2.189 31.932 29.762 -0.032 0.000 1.538 97 H HN 0.394 nan 8.280 nan 0.000 0.542 98 V N -1.142 118.803 119.914 0.052 0.000 2.914 98 V HA 0.899 5.019 4.120 0.000 0.000 0.314 98 V C 0.156 176.233 176.094 -0.030 0.000 1.084 98 V CA -0.917 61.347 62.300 -0.060 0.000 0.963 98 V CB 1.877 33.685 31.823 -0.026 0.000 1.025 98 V HN 0.865 nan 8.190 nan 0.000 0.432 99 G N 1.662 110.422 108.800 -0.068 0.000 2.530 99 G HA2 0.541 4.501 3.960 0.000 0.000 0.316 99 G HA3 0.541 4.501 3.960 0.000 0.000 0.316 99 G C -1.117 173.747 174.900 -0.059 0.000 1.298 99 G CA -0.675 44.393 45.100 -0.054 0.000 0.948 99 G HN 0.953 nan 8.290 nan 0.000 0.486 100 Q N 2.237 122.015 119.800 -0.038 0.000 2.314 100 Q HA 0.444 4.784 4.340 0.000 0.000 0.257 100 Q C -0.505 175.471 176.000 -0.042 0.000 0.975 100 Q CA -0.117 55.665 55.803 -0.036 0.000 0.933 100 Q CB 0.637 29.369 28.738 -0.010 0.000 1.195 100 Q HN 0.475 nan 8.270 nan 0.000 0.426 101 M N 5.554 125.121 119.600 -0.054 0.000 2.125 101 M HA 0.385 4.865 4.480 0.000 0.000 0.321 101 M C -1.132 175.143 176.300 -0.041 0.000 0.983 101 M CA -0.476 54.795 55.300 -0.050 0.000 0.934 101 M CB 1.328 33.889 32.600 -0.063 0.000 1.542 101 M HN 0.436 nan 8.290 nan 0.000 0.424 102 L N 6.094 127.301 121.223 -0.026 0.000 2.287 102 L HA 0.706 5.046 4.340 0.000 0.000 0.287 102 L C -0.812 176.050 176.870 -0.012 0.000 1.022 102 L CA -0.909 53.921 54.840 -0.016 0.000 0.814 102 L CB 0.987 43.043 42.059 -0.005 0.000 1.217 102 L HN 0.623 nan 8.230 nan 0.000 0.420 103 L N 1.295 122.513 121.223 -0.008 0.000 2.403 103 L HA 0.964 5.304 4.340 0.000 0.000 0.253 103 L C -0.162 176.717 176.870 0.014 0.000 1.045 103 L CA -0.439 54.401 54.840 0.001 0.000 0.845 103 L CB 2.036 44.091 42.059 -0.006 0.000 1.447 103 L HN 0.527 nan 8.230 nan 0.000 0.411 104 T N -3.797 110.773 114.554 0.026 0.000 2.804 104 T HA 0.528 4.878 4.350 0.000 0.000 0.290 104 T C 0.680 175.415 174.700 0.059 0.000 1.099 104 T CA -0.842 61.281 62.100 0.038 0.000 1.011 104 T CB 1.654 70.542 68.868 0.034 0.000 1.291 104 T HN 0.669 nan 8.240 nan 0.000 0.523 105 R N -0.042 120.498 120.500 0.067 0.000 2.127 105 R HA -0.039 4.301 4.340 0.000 0.000 0.238 105 R C 2.607 178.966 176.300 0.097 0.000 1.134 105 R CA 1.329 57.484 56.100 0.093 0.000 0.975 105 R CB -0.913 29.438 30.300 0.085 0.000 0.865 105 R HN 0.776 nan 8.270 nan 0.000 0.447 106 A N 1.584 124.447 122.820 0.071 0.000 1.978 106 A HA -0.192 4.128 4.320 0.000 0.000 0.220 106 A C 1.464 179.090 177.584 0.070 0.000 1.170 106 A CA 1.674 53.749 52.037 0.065 0.000 0.636 106 A CB -0.286 18.742 19.000 0.045 0.000 0.810 106 A HN 0.238 nan 8.150 nan 0.000 0.448 107 D N -0.949 119.491 120.400 0.067 0.000 2.371 107 D HA 0.011 4.651 4.640 0.000 0.000 0.221 107 D C 0.867 177.231 176.300 0.107 0.000 0.986 107 D CA 0.805 54.841 54.000 0.060 0.000 0.899 107 D CB -0.001 40.818 40.800 0.032 0.000 0.902 107 D HN 0.507 nan 8.370 nan 0.000 0.530 108 M N 0.463 120.166 119.600 0.172 0.000 2.785 108 M HA 0.097 4.577 4.480 0.000 0.000 0.374 108 M C 1.331 177.829 176.300 0.329 0.000 1.221 108 M CA -0.143 55.344 55.300 0.311 0.000 0.912 108 M CB 0.807 33.641 32.600 0.391 0.000 1.355 108 M HN -0.078 nan 8.290 nan 0.000 0.513 109 E N -0.152 120.177 120.200 0.215 0.000 2.140 109 E HA 0.026 4.376 4.350 0.000 0.000 0.191 109 E C -0.260 176.466 176.600 0.210 0.000 0.973 109 E CA 0.484 57.016 56.400 0.219 0.000 0.829 109 E CB 0.328 30.102 29.700 0.124 0.000 0.781 109 E HN 0.310 nan 8.360 nan 0.000 0.466 110 D N 0.658 121.072 120.400 0.023 0.000 2.277 110 D HA 0.118 4.758 4.640 0.000 0.000 0.250 110 D C 0.586 176.526 176.300 -0.600 0.000 1.032 110 D CA -0.505 53.357 54.000 -0.231 0.000 0.947 110 D CB 1.700 42.400 40.800 -0.166 0.000 1.159 110 D HN -0.069 nan 8.370 nan 0.000 0.460 111 R N 0.918 120.709 120.500 -1.181 0.000 2.112 111 R HA -0.227 4.113 4.340 0.000 0.000 0.242 111 R C 1.519 177.580 176.300 -0.400 0.000 1.137 111 R CA 1.961 57.379 56.100 -1.137 0.000 0.944 111 R CB -0.143 29.589 30.300 -0.947 0.000 0.857 111 R HN 0.423 nan 8.270 nan 0.000 0.435 112 E N -0.475 119.556 120.200 -0.281 0.000 2.085 112 E HA -0.183 4.167 4.350 0.000 0.000 0.194 112 E C 2.143 178.698 176.600 -0.076 0.000 0.994 112 E CA 1.661 57.978 56.400 -0.139 0.000 0.801 112 E CB -0.114 29.516 29.700 -0.116 0.000 0.743 112 E HN 0.321 nan 8.360 nan 0.000 0.453 113 R N -0.737 119.727 120.500 -0.060 0.000 2.119 113 R HA 0.005 4.345 4.340 0.000 0.000 0.222 113 R C 2.141 178.459 176.300 0.030 0.000 1.088 113 R CA 0.818 56.911 56.100 -0.012 0.000 0.984 113 R CB -0.268 30.036 30.300 0.007 0.000 0.884 113 R HN 0.199 nan 8.270 nan 0.000 0.447 114 F N 1.531 121.428 119.950 -0.088 0.000 2.102 114 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 114 F C 1.797 177.573 175.800 -0.040 0.000 1.105 114 F CA 1.448 59.431 58.000 -0.027 0.000 1.239 114 F CB -0.103 38.901 39.000 0.006 0.000 0.991 114 F HN -0.111 nan 8.300 nan 0.000 0.474 115 L N 0.373 121.653 121.223 0.095 0.000 2.141 115 L HA -0.227 4.113 4.340 0.000 0.000 0.209 115 L C 2.458 179.274 176.870 -0.091 0.000 1.094 115 L CA 1.377 56.217 54.840 -0.000 0.000 0.763 115 L CB -0.980 41.099 42.059 0.034 0.000 0.908 115 L HN 0.386 nan 8.230 nan 0.000 0.437 116 N N 0.862 119.515 118.700 -0.080 0.000 2.084 116 N HA -0.202 4.538 4.740 0.000 0.000 0.190 116 N C 1.904 177.349 175.510 -0.109 0.000 1.030 116 N CA 1.569 54.572 53.050 -0.078 0.000 0.849 116 N CB 0.133 38.586 38.487 -0.057 0.000 1.012 116 N HN 0.287 nan 8.380 nan 0.000 0.423 117 A N 1.886 124.618 122.820 -0.147 0.000 1.908 117 A HA -0.180 4.140 4.320 0.000 0.000 0.218 117 A C 2.343 179.793 177.584 -0.224 0.000 1.181 117 A CA 1.282 53.212 52.037 -0.178 0.000 0.627 117 A CB -0.766 18.112 19.000 -0.203 0.000 0.818 117 A HN 0.418 nan 8.150 nan 0.000 0.445 118 R N -0.343 119.966 120.500 -0.319 0.000 2.070 118 R HA -0.174 4.166 4.340 0.000 0.000 0.233 118 R C 1.537 177.752 176.300 -0.142 0.000 1.137 118 R CA 1.945 57.881 56.100 -0.272 0.000 0.945 118 R CB -0.444 29.678 30.300 -0.297 0.000 0.845 118 R HN 0.499 nan 8.270 nan 0.000 0.430 119 D N -0.388 119.947 120.400 -0.110 0.000 2.123 119 D HA -0.133 4.507 4.640 0.000 0.000 0.196 119 D C 1.793 178.054 176.300 -0.066 0.000 0.992 119 D CA 1.650 55.608 54.000 -0.069 0.000 0.833 119 D CB -0.501 40.266 40.800 -0.055 0.000 0.954 119 D HN 0.280 nan 8.370 nan 0.000 0.455 120 T N 1.607 116.116 114.554 -0.076 0.000 2.643 120 T HA -0.150 4.200 4.350 0.000 0.000 0.264 120 T C 1.875 176.534 174.700 -0.068 0.000 1.045 120 T CA 0.674 62.734 62.100 -0.067 0.000 1.155 120 T CB -0.446 68.380 68.868 -0.070 0.000 0.863 120 T HN 0.025 nan 8.240 nan 0.000 0.420 121 L N 1.548 122.720 121.223 -0.085 0.000 2.043 121 L HA -0.094 4.246 4.340 0.000 0.000 0.212 121 L C 2.344 179.176 176.870 -0.063 0.000 1.075 121 L CA 1.759 56.550 54.840 -0.081 0.000 0.752 121 L CB -0.693 41.307 42.059 -0.100 0.000 0.891 121 L HN 0.058 nan 8.230 nan 0.000 0.432 122 R N -0.128 120.336 120.500 -0.060 0.000 2.066 122 R HA 0.005 4.345 4.340 0.000 0.000 0.232 122 R C 2.217 178.496 176.300 -0.034 0.000 1.131 122 R CA 1.370 57.445 56.100 -0.042 0.000 0.955 122 R CB -1.344 28.934 30.300 -0.036 0.000 0.851 122 R HN 0.510 nan 8.270 nan 0.000 0.432 123 A N 1.501 124.298 122.820 -0.037 0.000 1.908 123 A HA -0.139 4.181 4.320 0.000 0.000 0.218 123 A C 2.433 180.001 177.584 -0.026 0.000 1.181 123 A CA 1.215 53.234 52.037 -0.030 0.000 0.627 123 A CB -0.655 18.325 19.000 -0.033 0.000 0.818 123 A HN 0.173 nan 8.150 nan 0.000 0.445 124 L N -0.710 120.493 121.223 -0.033 0.000 1.955 124 L HA -0.241 4.099 4.340 0.000 0.000 0.213 124 L C 2.656 179.517 176.870 -0.014 0.000 1.072 124 L CA 1.685 56.508 54.840 -0.028 0.000 0.755 124 L CB -0.670 41.363 42.059 -0.044 0.000 0.888 124 L HN 0.395 nan 8.230 nan 0.000 0.432 125 L N -0.556 120.654 121.223 -0.021 0.000 2.043 125 L HA -0.297 4.043 4.340 0.000 0.000 0.212 125 L C 2.209 179.074 176.870 -0.009 0.000 1.075 125 L CA 1.237 56.071 54.840 -0.010 0.000 0.752 125 L CB -0.784 41.263 42.059 -0.019 0.000 0.891 125 L HN 0.370 nan 8.230 nan 0.000 0.432 126 D N 0.008 120.399 120.400 -0.014 0.000 2.265 126 D HA -0.138 4.502 4.640 0.000 0.000 0.208 126 D C 1.088 177.384 176.300 -0.007 0.000 0.977 126 D CA 1.040 55.031 54.000 -0.014 0.000 0.871 126 D CB -0.131 40.660 40.800 -0.015 0.000 0.925 126 D HN 0.444 nan 8.370 nan 0.000 0.485 127 N N 0.399 119.102 118.700 0.005 0.000 2.338 127 N HA 0.042 4.782 4.740 0.000 0.000 0.251 127 N C -0.588 174.955 175.510 0.055 0.000 1.199 127 N CA -0.112 52.951 53.050 0.021 0.000 0.879 127 N CB 0.409 38.906 38.487 0.015 0.000 1.159 127 N HN 0.110 nan 8.380 nan 0.000 0.514 128 N N -0.265 118.468 118.700 0.055 0.000 2.721 128 N HA -0.160 4.580 4.740 0.000 0.000 0.249 128 N C -1.102 174.536 175.510 0.214 0.000 1.072 128 N CA 0.241 53.374 53.050 0.139 0.000 0.710 128 N CB -0.835 37.724 38.487 0.120 0.000 0.993 128 N HN 0.003 nan 8.380 nan 0.000 0.547 129 V N 0.688 120.665 119.914 0.104 0.000 2.459 129 V HA 0.366 4.486 4.120 0.000 0.000 0.295 129 V C 0.580 176.644 176.094 -0.050 0.000 1.029 129 V CA -0.858 61.462 62.300 0.033 0.000 0.874 129 V CB 2.003 33.838 31.823 0.019 0.000 0.985 129 V HN -0.048 nan 8.190 nan 0.000 0.438 130 V N 7.756 127.550 119.914 -0.199 0.000 2.405 130 V HA 0.223 4.343 4.120 0.000 0.000 0.264 130 V C -2.142 173.800 176.094 -0.253 0.000 1.048 130 V CA -1.562 60.559 62.300 -0.298 0.000 0.966 130 V CB 0.991 32.404 31.823 -0.684 0.000 1.015 130 V HN 0.762 nan 8.190 nan 0.000 0.477 131 P HA 0.143 nan 4.420 nan 0.000 0.271 131 P C -0.566 176.605 177.300 -0.214 0.000 1.220 131 P CA 0.019 63.024 63.100 -0.159 0.000 0.768 131 P CB 0.707 32.335 31.700 -0.121 0.000 0.848 132 V N 6.011 125.798 119.914 -0.211 0.000 2.328 132 V HA 0.322 4.442 4.120 0.000 0.000 0.278 132 V C 0.457 176.436 176.094 -0.191 0.000 1.021 132 V CA -0.326 61.804 62.300 -0.282 0.000 0.838 132 V CB 0.609 32.238 31.823 -0.324 0.000 0.999 132 V HN 0.415 nan 8.190 nan 0.000 0.447 133 I N 5.016 125.476 120.570 -0.184 0.000 2.437 133 I HA 0.570 4.740 4.170 0.000 0.000 0.298 133 I C -0.042 176.021 176.117 -0.090 0.000 0.984 133 I CA -0.233 60.998 61.300 -0.115 0.000 1.214 133 I CB 1.865 39.806 38.000 -0.098 0.000 1.365 133 I HN 0.549 nan 8.210 nan 0.000 0.469 134 N N 2.859 121.529 118.700 -0.051 0.000 2.710 134 N HA 0.178 4.918 4.740 0.000 0.000 0.257 134 N C -1.245 174.259 175.510 -0.010 0.000 1.327 134 N CA -0.727 52.310 53.050 -0.023 0.000 0.861 134 N CB 1.918 40.403 38.487 -0.004 0.000 1.532 134 N HN 0.522 nan 8.380 nan 0.000 0.499 135 E N 0.354 120.555 120.200 0.002 0.000 2.414 135 E HA 0.041 4.391 4.350 0.000 0.000 0.263 135 E C -0.148 176.459 176.600 0.012 0.000 1.000 135 E CA -0.019 56.386 56.400 0.009 0.000 0.914 135 E CB 0.274 29.983 29.700 0.015 0.000 0.948 135 E HN 0.312 nan 8.360 nan 0.000 0.444 136 N N 4.531 123.238 118.700 0.011 0.000 2.892 136 N HA -0.055 4.685 4.740 0.000 0.000 0.300 136 N C -0.447 175.073 175.510 0.017 0.000 1.211 136 N CA 0.158 53.216 53.050 0.013 0.000 1.158 136 N CB -0.013 38.481 38.487 0.011 0.000 1.455 136 N HN 0.501 nan 8.380 nan 0.000 0.524 137 D N 0.745 121.157 120.400 0.020 0.000 2.218 137 D HA -0.129 4.511 4.640 0.000 0.000 0.204 137 D C 1.379 177.692 176.300 0.021 0.000 0.976 137 D CA 0.805 54.819 54.000 0.022 0.000 0.853 137 D CB 0.224 41.039 40.800 0.025 0.000 0.939 137 D HN 0.584 nan 8.370 nan 0.000 0.481 138 A N 0.418 123.251 122.820 0.020 0.000 1.968 138 A HA -0.007 4.313 4.320 0.000 0.000 0.217 138 A C 1.456 179.050 177.584 0.017 0.000 1.169 138 A CA 0.660 52.708 52.037 0.019 0.000 0.638 138 A CB 0.351 19.362 19.000 0.019 0.000 0.812 138 A HN 0.110 nan 8.150 nan 0.000 0.446 139 V N -0.119 119.805 119.914 0.016 0.000 2.361 139 V HA 0.652 4.772 4.120 0.000 0.000 0.252 139 V C -0.279 175.825 176.094 0.016 0.000 0.986 139 V CA 0.294 62.603 62.300 0.015 0.000 1.033 139 V CB -0.239 31.591 31.823 0.013 0.000 1.282 139 V HN 0.705 nan 8.190 nan 0.000 0.514 140 A N 1.051 123.882 122.820 0.018 0.000 2.565 140 A HA 0.741 5.061 4.320 0.000 0.000 0.298 140 A C -0.006 177.591 177.584 0.020 0.000 1.062 140 A CA -0.198 51.851 52.037 0.020 0.000 0.723 140 A CB 1.273 20.285 19.000 0.021 0.000 1.282 140 A HN 0.514 nan 8.150 nan 0.000 0.400 141 T N -0.053 114.513 114.554 0.021 0.000 2.726 141 T HA 0.539 4.889 4.350 0.000 0.000 0.294 141 T C 1.567 176.281 174.700 0.023 0.000 1.013 141 T CA 0.213 62.326 62.100 0.021 0.000 0.996 141 T CB 0.950 69.831 68.868 0.021 0.000 1.016 141 T HN 1.777 nan 8.240 nan 0.000 0.529 142 A N 0.284 123.117 122.820 0.022 0.000 1.902 142 A HA -0.043 4.277 4.320 0.000 0.000 0.217 142 A C 2.235 179.834 177.584 0.025 0.000 1.181 142 A CA 1.581 53.632 52.037 0.023 0.000 0.623 142 A CB -1.093 17.920 19.000 0.021 0.000 0.818 142 A HN 0.895 nan 8.150 nan 0.000 0.443 143 E N 0.062 120.277 120.200 0.025 0.000 2.118 143 E HA -0.170 4.180 4.350 0.000 0.000 0.195 143 E C 1.766 178.384 176.600 0.030 0.000 0.992 143 E CA 1.580 57.995 56.400 0.026 0.000 0.804 143 E CB -0.413 29.302 29.700 0.024 0.000 0.741 143 E HN 0.890 nan 8.360 nan 0.000 0.458 144 I N -2.431 118.157 120.570 0.031 0.000 3.793 144 I HA 0.150 4.320 4.170 0.000 0.000 0.315 144 I C 0.366 176.506 176.117 0.039 0.000 1.275 144 I CA -0.152 61.169 61.300 0.036 0.000 1.214 144 I CB 0.189 38.210 38.000 0.035 0.000 1.018 144 I HN -0.227 nan 8.210 nan 0.000 0.439 145 K N 0.963 121.384 120.400 0.034 0.000 2.168 145 K HA 0.254 4.574 4.320 0.000 0.000 0.258 145 K C 1.028 177.651 176.600 0.038 0.000 1.010 145 K CA -0.327 55.980 56.287 0.033 0.000 0.929 145 K CB 2.180 34.697 32.500 0.028 0.000 0.998 145 K HN -0.073 nan 8.250 nan 0.000 0.479 146 V N 1.063 120.998 119.914 0.036 0.000 2.548 146 V HA -0.093 4.027 4.120 0.000 0.000 0.249 146 V C 1.468 177.578 176.094 0.027 0.000 1.055 146 V CA 2.113 64.435 62.300 0.036 0.000 1.065 146 V CB -0.564 31.276 31.823 0.030 0.000 0.681 146 V HN 1.224 nan 8.190 nan 0.000 0.462 147 G N 0.488 109.302 108.800 0.023 0.000 2.604 147 G HA2 -0.169 3.791 3.960 0.000 0.000 0.205 147 G HA3 -0.169 3.791 3.960 0.000 0.000 0.205 147 G C -0.015 174.893 174.900 0.014 0.000 1.186 147 G CA 0.136 45.247 45.100 0.019 0.000 0.753 147 G HN 0.649 nan 8.290 nan 0.000 0.526 148 D N -0.279 120.126 120.400 0.008 0.000 2.599 148 D HA 0.382 5.022 4.640 0.000 0.000 0.252 148 D C 0.004 176.302 176.300 -0.002 0.000 1.232 148 D CA -0.809 53.194 54.000 0.004 0.000 0.819 148 D CB 0.632 41.431 40.800 -0.001 0.000 1.401 148 D HN -0.068 nan 8.370 nan 0.000 0.429 149 N N 0.177 118.876 118.700 -0.001 0.000 2.459 149 N HA -0.077 4.663 4.740 0.000 0.000 0.181 149 N C 0.790 176.286 175.510 -0.023 0.000 1.046 149 N CA 0.566 53.612 53.050 -0.008 0.000 0.904 149 N CB -0.009 38.478 38.487 0.001 0.000 0.964 149 N HN 0.382 nan 8.380 nan 0.000 0.444 150 D N 0.893 121.276 120.400 -0.028 0.000 2.087 150 D HA -0.105 4.535 4.640 0.000 0.000 0.192 150 D C 1.457 177.718 176.300 -0.065 0.000 0.993 150 D CA 0.921 54.891 54.000 -0.050 0.000 0.828 150 D CB -0.340 40.426 40.800 -0.056 0.000 0.968 150 D HN 0.266 nan 8.370 nan 0.000 0.448 151 N N 0.663 119.328 118.700 -0.058 0.000 2.166 151 N HA -0.132 4.608 4.740 0.000 0.000 0.186 151 N C 2.002 177.485 175.510 -0.045 0.000 1.019 151 N CA 0.317 53.329 53.050 -0.064 0.000 0.856 151 N CB -0.249 38.211 38.487 -0.045 0.000 0.993 151 N HN 0.118 nan 8.380 nan 0.000 0.426 152 L N 1.831 123.039 121.223 -0.026 0.000 2.012 152 L HA -0.179 4.161 4.340 0.000 0.000 0.210 152 L C 2.528 179.380 176.870 -0.029 0.000 1.073 152 L CA 1.816 56.647 54.840 -0.015 0.000 0.748 152 L CB -1.145 40.907 42.059 -0.011 0.000 0.891 152 L HN 0.202 nan 8.230 nan 0.000 0.431 153 S N -0.675 114.999 115.700 -0.043 0.000 2.399 153 S HA -0.152 4.318 4.470 0.000 0.000 0.231 153 S C 2.092 176.657 174.600 -0.059 0.000 1.022 153 S CA 0.959 59.128 58.200 -0.052 0.000 0.983 153 S CB -0.966 62.201 63.200 -0.055 0.000 0.803 153 S HN 0.526 nan 8.310 nan 0.000 0.480 154 A N 1.751 124.525 122.820 -0.077 0.000 1.930 154 A HA 0.232 4.552 4.320 0.000 0.000 0.217 154 A C 2.300 179.845 177.584 -0.065 0.000 1.175 154 A CA 1.200 53.175 52.037 -0.102 0.000 0.627 154 A CB -0.716 18.185 19.000 -0.165 0.000 0.815 154 A HN 0.550 nan 8.150 nan 0.000 0.443 155 L N -0.842 120.365 121.223 -0.026 0.000 2.109 155 L HA -0.122 4.218 4.340 0.000 0.000 0.207 155 L C 3.044 179.942 176.870 0.047 0.000 1.086 155 L CA 0.931 55.802 54.840 0.052 0.000 0.760 155 L CB -0.503 41.606 42.059 0.084 0.000 0.910 155 L HN 0.401 nan 8.230 nan 0.000 0.437 156 A N 0.144 122.963 122.820 -0.002 0.000 1.972 156 A HA -0.162 4.158 4.320 0.000 0.000 0.219 156 A C 2.521 180.091 177.584 -0.023 0.000 1.169 156 A CA 1.694 53.714 52.037 -0.028 0.000 0.635 156 A CB -0.616 18.356 19.000 -0.047 0.000 0.810 156 A HN 0.398 nan 8.150 nan 0.000 0.446 157 A N -0.145 122.664 122.820 -0.018 0.000 1.930 157 A HA -0.032 4.288 4.320 0.000 0.000 0.217 157 A C 2.102 179.699 177.584 0.023 0.000 1.175 157 A CA 1.423 53.453 52.037 -0.012 0.000 0.627 157 A CB -0.518 18.464 19.000 -0.030 0.000 0.815 157 A HN 0.491 nan 8.150 nan 0.000 0.443 158 I N -0.432 120.174 120.570 0.059 0.000 2.202 158 I HA -0.240 3.930 4.170 0.000 0.000 0.242 158 I C 2.369 178.586 176.117 0.166 0.000 1.091 158 I CA 1.032 62.421 61.300 0.148 0.000 1.368 158 I CB -0.298 37.844 38.000 0.237 0.000 1.058 158 I HN 0.285 nan 8.210 nan 0.000 0.410 159 L N 0.483 121.750 121.223 0.073 0.000 2.046 159 L HA -0.199 4.141 4.340 0.000 0.000 0.208 159 L C 2.634 179.468 176.870 -0.060 0.000 1.077 159 L CA 1.466 56.246 54.840 -0.100 0.000 0.747 159 L CB -0.628 41.307 42.059 -0.206 0.000 0.896 159 L HN 0.238 nan 8.230 nan 0.000 0.432 160 A N -0.514 122.288 122.820 -0.031 0.000 2.167 160 A HA 0.208 4.528 4.320 0.000 0.000 0.214 160 A C 1.624 179.207 177.584 -0.002 0.000 1.151 160 A CA 0.724 52.744 52.037 -0.028 0.000 0.735 160 A CB -0.550 18.431 19.000 -0.033 0.000 0.802 160 A HN 0.527 nan 8.150 nan 0.000 0.467 161 G N -1.032 107.783 108.800 0.024 0.000 2.272 161 G HA2 0.111 4.071 3.960 0.000 0.000 0.280 161 G HA3 0.111 4.071 3.960 0.000 0.000 0.280 161 G C 0.338 175.252 174.900 0.023 0.000 1.067 161 G CA 0.427 45.549 45.100 0.037 0.000 0.902 161 G HN 1.502 nan 8.290 nan 0.000 0.500 162 A N -0.580 122.249 122.820 0.015 0.000 2.386 162 A HA 0.587 4.907 4.320 0.000 0.000 0.248 162 A C 1.224 178.810 177.584 0.004 0.000 1.082 162 A CA 0.585 52.623 52.037 0.002 0.000 0.789 162 A CB 0.441 19.434 19.000 -0.012 0.000 1.025 162 A HN 0.292 nan 8.150 nan 0.000 0.490 163 D N 0.349 120.746 120.400 -0.004 0.000 2.262 163 D HA 0.074 4.714 4.640 0.000 0.000 0.212 163 D C 0.104 176.389 176.300 -0.024 0.000 0.964 163 D CA 1.201 55.196 54.000 -0.007 0.000 0.875 163 D CB 0.267 41.063 40.800 -0.007 0.000 0.996 163 D HN 0.561 nan 8.370 nan 0.000 0.497 164 K N 0.227 120.606 120.400 -0.034 0.000 2.477 164 K HA 0.510 4.830 4.320 0.000 0.000 0.255 164 K C -1.337 175.237 176.600 -0.043 0.000 0.952 164 K CA -0.921 55.338 56.287 -0.045 0.000 0.826 164 K CB 2.954 35.419 32.500 -0.058 0.000 1.331 164 K HN -0.154 nan 8.250 nan 0.000 0.437 165 L N 2.622 123.817 121.223 -0.046 0.000 2.356 165 L HA 0.460 4.800 4.340 0.000 0.000 0.277 165 L C -1.750 175.093 176.870 -0.045 0.000 0.996 165 L CA -0.819 53.991 54.840 -0.050 0.000 0.822 165 L CB 1.449 43.470 42.059 -0.063 0.000 1.256 165 L HN 0.540 nan 8.230 nan 0.000 0.413 166 L N 6.371 127.571 121.223 -0.038 0.000 2.294 166 L HA 0.527 4.867 4.340 0.000 0.000 0.283 166 L C -1.329 175.528 176.870 -0.022 0.000 1.015 166 L CA -0.202 54.622 54.840 -0.026 0.000 0.831 166 L CB 1.085 43.131 42.059 -0.021 0.000 1.217 166 L HN 0.584 nan 8.230 nan 0.000 0.420 167 L N 6.711 127.921 121.223 -0.021 0.000 2.288 167 L HA 0.369 4.709 4.340 0.000 0.000 0.283 167 L C -0.387 176.486 176.870 0.005 0.000 1.072 167 L CA -0.340 54.489 54.840 -0.018 0.000 0.862 167 L CB 0.468 42.502 42.059 -0.042 0.000 1.245 167 L HN 0.499 nan 8.230 nan 0.000 0.432 168 L N 2.996 124.229 121.223 0.017 0.000 2.349 168 L HA 0.514 4.854 4.340 0.000 0.000 0.275 168 L C 0.442 177.335 176.870 0.038 0.000 1.115 168 L CA 0.256 55.115 54.840 0.031 0.000 0.820 168 L CB 1.428 43.512 42.059 0.041 0.000 1.135 168 L HN 0.554 nan 8.230 nan 0.000 0.445 169 T N -0.953 113.626 114.554 0.042 0.000 2.671 169 T HA 0.144 4.494 4.350 0.000 0.000 0.300 169 T C -0.265 174.467 174.700 0.054 0.000 1.238 169 T CA -0.479 61.650 62.100 0.047 0.000 1.020 169 T CB 1.392 70.287 68.868 0.044 0.000 1.503 169 T HN 0.735 nan 8.240 nan 0.000 0.497 170 D N 0.785 121.219 120.400 0.056 0.000 2.336 170 D HA 0.096 4.736 4.640 0.000 0.000 0.229 170 D C 0.550 176.888 176.300 0.063 0.000 1.061 170 D CA 0.250 54.284 54.000 0.056 0.000 0.875 170 D CB 0.048 40.877 40.800 0.048 0.000 0.904 170 D HN 0.716 nan 8.370 nan 0.000 0.525 171 Q N -1.445 118.404 119.800 0.081 0.000 2.685 171 Q HA 0.250 4.590 4.340 0.000 0.000 0.301 171 Q C -0.089 175.990 176.000 0.132 0.000 0.924 171 Q CA -0.967 54.909 55.803 0.122 0.000 0.755 171 Q CB 0.886 29.719 28.738 0.159 0.000 1.470 171 Q HN -0.324 nan 8.270 nan 0.000 0.434 172 K N -0.277 120.233 120.400 0.183 0.000 2.283 172 K HA 0.141 4.461 4.320 0.000 0.000 0.202 172 K C 0.818 177.413 176.600 -0.008 0.000 1.048 172 K CA 1.498 57.833 56.287 0.081 0.000 0.948 172 K CB 0.019 32.571 32.500 0.086 0.000 0.742 172 K HN 0.767 nan 8.250 nan 0.000 0.458 173 G N 0.129 108.930 108.800 0.000 0.000 2.398 173 G HA2 0.032 3.993 3.960 0.000 0.000 0.251 173 G HA3 0.032 3.993 3.960 0.000 0.000 0.251 173 G C -1.817 173.067 174.900 -0.026 0.000 1.277 173 G CA -0.847 44.232 45.100 -0.034 0.000 0.927 173 G HN 0.027 nan 8.290 nan 0.000 0.477 174 L N 1.122 122.320 121.223 -0.042 0.000 2.319 174 L HA 0.625 4.965 4.340 0.000 0.000 0.280 174 L C -0.781 176.019 176.870 -0.116 0.000 1.099 174 L CA -0.462 54.396 54.840 0.030 0.000 0.828 174 L CB 0.389 42.515 42.059 0.111 0.000 1.150 174 L HN 0.592 nan 8.230 nan 0.000 0.442 175 Y N 1.440 121.757 120.300 0.029 0.000 2.534 175 Y HA 0.181 4.731 4.550 -0.000 0.000 0.329 175 Y C 1.656 177.564 175.900 0.014 0.000 1.154 175 Y CA -0.239 57.869 58.100 0.014 0.000 1.192 175 Y CB 1.846 40.314 38.460 0.014 0.000 1.275 175 Y HN 0.699 nan 8.280 nan 0.000 0.491 176 T N -1.367 113.304 114.554 0.194 0.000 2.812 176 T HA 0.276 4.626 4.350 0.000 0.000 0.264 176 T C 0.670 175.430 174.700 0.100 0.000 1.042 176 T CA 0.874 63.039 62.100 0.109 0.000 1.140 176 T CB -0.164 68.752 68.868 0.080 0.000 0.870 176 T HN 0.598 nan 8.240 nan 0.000 0.445 177 A N 0.586 123.471 122.820 0.109 0.000 2.437 177 A HA 0.573 4.893 4.320 0.000 0.000 0.288 177 A C -1.005 176.596 177.584 0.029 0.000 1.201 177 A CA -0.742 51.329 52.037 0.056 0.000 0.795 177 A CB 0.898 19.916 19.000 0.030 0.000 1.359 177 A HN 0.263 nan 8.150 nan 0.000 0.435 178 D N 0.657 121.048 120.400 -0.014 0.000 2.358 178 D HA 0.190 4.830 4.640 0.000 0.000 0.258 178 D C -1.468 174.746 176.300 -0.144 0.000 1.223 178 D CA -1.297 52.660 54.000 -0.072 0.000 0.886 178 D CB 1.182 41.954 40.800 -0.047 0.000 1.120 178 D HN 0.146 nan 8.370 nan 0.000 0.482 179 P HA -0.106 nan 4.420 nan 0.000 0.223 179 P C 1.355 178.534 177.300 -0.201 0.000 1.151 179 P CA 0.333 63.226 63.100 -0.345 0.000 0.787 179 P CB 0.420 31.656 31.700 -0.772 0.000 0.788 180 R N 1.140 121.539 120.500 -0.168 0.000 2.075 180 R HA -0.069 4.271 4.340 0.000 0.000 0.232 180 R C 2.213 178.472 176.300 -0.068 0.000 1.126 180 R CA 2.222 58.261 56.100 -0.101 0.000 0.963 180 R CB -0.521 29.730 30.300 -0.081 0.000 0.858 180 R HN 0.262 nan 8.270 nan 0.000 0.435 181 S N -0.429 115.234 115.700 -0.062 0.000 2.439 181 S HA 0.023 4.493 4.470 0.000 0.000 0.224 181 S C 0.821 175.401 174.600 -0.035 0.000 1.029 181 S CA -0.165 58.011 58.200 -0.040 0.000 0.946 181 S CB 0.001 63.183 63.200 -0.030 0.000 0.797 181 S HN 0.139 nan 8.310 nan 0.000 0.504 182 N N 2.132 120.806 118.700 -0.042 0.000 2.417 182 N HA 0.452 5.192 4.740 0.000 0.000 0.274 182 N C -2.561 172.929 175.510 -0.033 0.000 0.987 182 N CA -2.248 50.785 53.050 -0.028 0.000 0.912 182 N CB 2.040 40.517 38.487 -0.017 0.000 1.177 182 N HN -0.074 nan 8.380 nan 0.000 0.490 183 P HA 0.025 nan 4.420 nan 0.000 0.222 183 P C 0.648 177.949 177.300 0.001 0.000 1.153 183 P CA 0.817 63.908 63.100 -0.015 0.000 0.798 183 P CB 0.603 32.298 31.700 -0.009 0.000 0.796 184 Q N -0.416 119.388 119.800 0.007 0.000 2.482 184 Q HA 0.204 4.544 4.340 0.000 0.000 0.209 184 Q C 0.626 176.648 176.000 0.037 0.000 0.961 184 Q CA -0.063 55.752 55.803 0.020 0.000 0.945 184 Q CB -1.047 27.701 28.738 0.016 0.000 1.012 184 Q HN 0.140 nan 8.270 nan 0.000 0.515 185 A N 0.505 123.345 122.820 0.034 0.000 2.483 185 A HA 0.261 4.581 4.320 0.000 0.000 0.238 185 A C -0.178 177.507 177.584 0.168 0.000 1.070 185 A CA 0.090 52.174 52.037 0.078 0.000 0.770 185 A CB 0.265 19.269 19.000 0.007 0.000 1.008 185 A HN 0.191 nan 8.150 nan 0.000 0.497 186 E N 0.392 120.746 120.200 0.256 0.000 2.290 186 E HA 0.462 4.812 4.350 0.000 0.000 0.274 186 E C -1.185 175.486 176.600 0.119 0.000 0.889 186 E CA -0.659 55.862 56.400 0.201 0.000 0.760 186 E CB 1.455 31.204 29.700 0.082 0.000 1.206 186 E HN 0.641 nan 8.360 nan 0.000 0.419 187 L N 4.529 125.679 121.223 -0.121 0.000 2.490 187 L HA 0.294 4.634 4.340 0.000 0.000 0.274 187 L C -0.780 175.934 176.870 -0.261 0.000 1.201 187 L CA 0.638 55.156 54.840 -0.536 0.000 0.869 187 L CB 0.289 42.059 42.059 -0.481 0.000 1.123 187 L HN 0.594 nan 8.230 nan 0.000 0.484 188 I N 6.090 126.498 120.570 -0.270 0.000 2.312 188 I HA 0.139 4.309 4.170 0.000 0.000 0.291 188 I C 1.131 177.119 176.117 -0.216 0.000 1.031 188 I CA -0.169 61.018 61.300 -0.189 0.000 1.293 188 I CB 1.007 38.902 38.000 -0.175 0.000 1.403 188 I HN 0.763 nan 8.210 nan 0.000 0.484 189 K N 4.143 124.445 120.400 -0.163 0.000 2.007 189 K HA 0.005 4.325 4.320 0.000 0.000 0.206 189 K C -0.008 176.469 176.600 -0.205 0.000 1.047 189 K CA 1.103 57.298 56.287 -0.152 0.000 0.937 189 K CB 0.351 32.798 32.500 -0.088 0.000 0.718 189 K HN 0.599 nan 8.250 nan 0.000 0.438 190 D N -0.019 120.255 120.400 -0.210 0.000 2.738 190 D HA 0.244 4.884 4.640 0.000 0.000 0.237 190 D C -1.393 174.660 176.300 -0.412 0.000 1.123 190 D CA -0.470 53.329 54.000 -0.335 0.000 0.856 190 D CB 2.787 43.443 40.800 -0.239 0.000 1.552 190 D HN -0.192 nan 8.370 nan 0.000 0.480 191 V N 2.248 121.783 119.914 -0.632 0.000 2.531 191 V HA 0.242 4.362 4.120 0.000 0.000 0.301 191 V C -1.184 174.645 176.094 -0.441 0.000 1.034 191 V CA -0.645 61.367 62.300 -0.480 0.000 0.865 191 V CB 1.471 32.868 31.823 -0.710 0.000 0.995 191 V HN 0.471 nan 8.190 nan 0.000 0.424 192 Y N 2.931 123.212 120.300 -0.031 0.000 2.902 192 Y HA 0.640 5.190 4.550 -0.000 0.000 0.353 192 Y C 0.879 176.798 175.900 0.032 0.000 1.116 192 Y CA -0.073 58.034 58.100 0.011 0.000 1.222 192 Y CB 1.272 39.713 38.460 -0.031 0.000 1.302 192 Y HN 0.897 nan 8.280 nan 0.000 0.590 193 G N 1.015 109.903 108.800 0.147 0.000 3.190 193 G HA2 -0.202 3.758 3.960 0.000 0.000 0.686 193 G HA3 -0.202 3.758 3.960 0.000 0.000 0.686 193 G C 0.263 175.242 174.900 0.131 0.000 1.033 193 G CA -0.889 44.291 45.100 0.133 0.000 0.797 193 G HN 0.402 nan 8.290 nan 0.000 0.567 194 I N 1.611 122.265 120.570 0.139 0.000 2.367 194 I HA -0.209 3.961 4.170 0.000 0.000 0.256 194 I C 2.435 178.616 176.117 0.106 0.000 1.132 194 I CA 2.716 64.104 61.300 0.147 0.000 1.397 194 I CB -0.261 37.792 38.000 0.089 0.000 1.074 194 I HN 0.777 nan 8.210 nan 0.000 0.435 195 D N -0.879 119.568 120.400 0.079 0.000 2.183 195 D HA -0.210 4.430 4.640 0.000 0.000 0.203 195 D C 1.702 178.037 176.300 0.059 0.000 0.969 195 D CA 0.835 54.871 54.000 0.060 0.000 0.842 195 D CB -0.683 40.145 40.800 0.046 0.000 0.957 195 D HN 0.302 nan 8.370 nan 0.000 0.484 196 D N -0.716 119.725 120.400 0.068 0.000 2.411 196 D HA -0.009 4.631 4.640 0.000 0.000 0.226 196 D C 1.406 177.733 176.300 0.045 0.000 0.988 196 D CA 1.036 55.074 54.000 0.064 0.000 0.938 196 D CB 0.008 40.868 40.800 0.100 0.000 0.883 196 D HN 0.334 nan 8.370 nan 0.000 0.525 197 A N -0.916 121.937 122.820 0.055 0.000 1.964 197 A HA 0.184 4.504 4.320 0.000 0.000 0.198 197 A C 0.861 178.483 177.584 0.063 0.000 1.599 197 A CA -0.322 51.745 52.037 0.051 0.000 0.968 197 A CB 0.191 19.261 19.000 0.118 0.000 1.029 197 A HN 0.153 nan 8.150 nan 0.000 0.508 198 L N 2.196 123.462 121.223 0.071 0.000 2.697 198 L HA 0.142 4.482 4.340 0.000 0.000 0.239 198 L C 2.022 178.917 176.870 0.042 0.000 1.430 198 L CA 1.082 55.955 54.840 0.055 0.000 1.193 198 L CB -1.214 40.876 42.059 0.051 0.000 1.516 198 L HN 0.632 nan 8.230 nan 0.000 0.439 199 R N 0.614 121.137 120.500 0.038 0.000 2.121 199 R HA 0.397 4.737 4.340 0.000 0.000 0.206 199 R C 1.774 178.091 176.300 0.029 0.000 1.094 199 R CA 1.108 57.225 56.100 0.029 0.000 1.055 199 R CB -0.162 nan 30.300 nan 0.000 0.964 199 R HN 0.491 nan 8.270 nan 0.000 0.473 200 A N -1.037 121.803 122.820 0.033 0.000 1.988 200 A HA 0.719 5.039 4.320 0.000 0.000 0.198 200 A C 1.030 178.641 177.584 0.046 0.000 1.507 200 A CA 1.576 53.635 52.037 0.036 0.000 0.901 200 A CB 0.303 19.325 19.000 0.035 0.000 1.007 200 A HN 1.629 nan 8.150 nan 0.000 0.502 213 G N 0.615 109.426 108.800 0.018 0.000 2.990 213 G HA2 -0.361 3.599 3.960 0.000 0.000 0.225 213 G HA3 -0.361 3.599 3.960 0.000 0.000 0.225 213 G C 1.322 176.234 174.900 0.020 0.000 1.304 213 G CA 1.409 46.522 45.100 0.021 0.000 0.816 213 G HN 0.898 nan 8.290 nan 0.000 0.528 214 M N 1.481 121.096 119.600 0.026 0.000 2.441 214 M HA 0.503 4.983 4.480 0.000 0.000 0.244 214 M C 2.259 178.562 176.300 0.004 0.000 1.122 214 M CA 1.557 56.873 55.300 0.026 0.000 1.041 214 M CB 0.161 32.795 32.600 0.057 0.000 1.438 214 M HN 0.277 nan 8.290 nan 0.000 0.484 215 S N -0.125 115.577 115.700 0.002 0.000 2.351 215 S HA -0.158 4.312 4.470 0.000 0.000 0.220 215 S C 1.875 176.456 174.600 -0.031 0.000 1.035 215 S CA 2.206 60.401 58.200 -0.008 0.000 1.031 215 S CB -0.504 62.695 63.200 -0.001 0.000 0.928 215 S HN 0.716 nan 8.310 nan 0.000 0.433 216 T N 0.066 114.601 114.554 -0.031 0.000 3.007 216 T HA 0.068 4.418 4.350 0.000 0.000 0.270 216 T C 1.474 176.126 174.700 -0.080 0.000 1.107 216 T CA 0.892 62.964 62.100 -0.047 0.000 1.118 216 T CB -0.212 68.637 68.868 -0.032 0.000 0.889 216 T HN 0.287 nan 8.240 nan 0.000 0.506 217 K N 0.761 121.110 120.400 -0.085 0.000 2.062 217 K HA 0.213 4.533 4.320 0.000 0.000 0.205 217 K C 2.200 178.655 176.600 -0.241 0.000 1.051 217 K CA 0.902 57.104 56.287 -0.143 0.000 0.941 217 K CB -0.299 32.136 32.500 -0.108 0.000 0.719 217 K HN 0.307 nan 8.250 nan 0.000 0.440 218 L N 0.908 122.018 121.223 -0.189 0.000 2.093 218 L HA -0.197 4.143 4.340 0.000 0.000 0.208 218 L C 2.388 179.143 176.870 -0.192 0.000 1.085 218 L CA 1.242 55.950 54.840 -0.220 0.000 0.755 218 L CB -0.396 41.618 42.059 -0.074 0.000 0.904 218 L HN 0.250 nan 8.230 nan 0.000 0.435 219 Q N -0.096 119.623 119.800 -0.136 0.000 2.084 219 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 219 Q C 2.445 178.339 176.000 -0.176 0.000 0.978 219 Q CA 1.731 57.459 55.803 -0.125 0.000 0.844 219 Q CB -0.264 28.421 28.738 -0.088 0.000 0.898 219 Q HN 0.559 nan 8.270 nan 0.000 0.426 220 A N 0.940 123.645 122.820 -0.192 0.000 1.898 220 A HA -0.084 4.236 4.320 0.000 0.000 0.216 220 A C 2.282 179.709 177.584 -0.262 0.000 1.181 220 A CA 1.503 53.412 52.037 -0.212 0.000 0.620 220 A CB -0.777 18.115 19.000 -0.181 0.000 0.819 220 A HN 0.394 nan 8.150 nan 0.000 0.442 221 A N -0.244 122.372 122.820 -0.340 0.000 1.930 221 A HA -0.159 4.161 4.320 0.000 0.000 0.217 221 A C 1.831 179.263 177.584 -0.252 0.000 1.175 221 A CA 2.084 53.873 52.037 -0.412 0.000 0.627 221 A CB -0.607 17.841 19.000 -0.920 0.000 0.815 221 A HN 0.516 nan 8.150 nan 0.000 0.443 222 D N -0.448 119.825 120.400 -0.211 0.000 2.084 222 D HA -0.120 4.520 4.640 0.000 0.000 0.194 222 D C 1.892 178.080 176.300 -0.188 0.000 0.990 222 D CA 1.570 55.492 54.000 -0.130 0.000 0.826 222 D CB -0.134 40.612 40.800 -0.091 0.000 0.971 222 D HN 0.126 nan 8.370 nan 0.000 0.453 223 V N 0.802 120.517 119.914 -0.332 0.000 2.255 223 V HA -0.246 3.874 4.120 0.000 0.000 0.247 223 V C 2.568 178.353 176.094 -0.514 0.000 1.051 223 V CA 2.002 63.889 62.300 -0.689 0.000 1.018 223 V CB -1.006 30.331 31.823 -0.810 0.000 0.641 223 V HN 0.331 nan 8.190 nan 0.000 0.445 224 A N -1.046 121.585 122.820 -0.316 0.000 1.902 224 A HA -0.268 4.052 4.320 0.000 0.000 0.217 224 A C 2.350 179.876 177.584 -0.097 0.000 1.181 224 A CA 2.311 54.237 52.037 -0.184 0.000 0.623 224 A CB -1.153 17.759 19.000 -0.146 0.000 0.818 224 A HN 0.616 nan 8.150 nan 0.000 0.443 225 C N -1.046 118.208 119.300 -0.077 0.000 2.429 225 C HA -0.062 4.398 4.460 0.000 0.000 0.277 225 C C 2.803 177.810 174.990 0.028 0.000 1.262 225 C CA 1.026 60.044 59.018 0.000 0.000 1.733 225 C CB -1.362 26.398 27.740 0.033 0.000 2.010 225 C HN 0.596 nan 8.230 nan 0.000 0.483 226 R N 1.067 121.578 120.500 0.018 0.000 2.152 226 R HA -0.074 4.266 4.340 0.000 0.000 0.232 226 R C 1.980 178.356 176.300 0.127 0.000 1.117 226 R CA 1.465 57.621 56.100 0.094 0.000 0.981 226 R CB -0.319 30.090 30.300 0.182 0.000 0.870 226 R HN 0.534 nan 8.270 nan 0.000 0.451 227 A N 0.013 122.886 122.820 0.089 0.000 2.278 227 A HA 0.257 4.577 4.320 0.000 0.000 0.212 227 A C 1.240 178.867 177.584 0.073 0.000 1.213 227 A CA 0.596 52.701 52.037 0.113 0.000 0.840 227 A CB -0.036 19.022 19.000 0.098 0.000 0.866 227 A HN 0.424 nan 8.150 nan 0.000 0.489 228 G N -0.726 108.109 108.800 0.059 0.000 2.136 228 G HA2 -0.219 3.741 3.960 0.000 0.000 0.242 228 G HA3 -0.219 3.741 3.960 0.000 0.000 0.242 228 G C -0.020 174.904 174.900 0.040 0.000 0.989 228 G CA 0.318 45.452 45.100 0.057 0.000 0.682 228 G HN 0.525 nan 8.290 nan 0.000 0.522 229 I N 1.367 121.949 120.570 0.019 0.000 2.330 229 I HA 0.282 4.452 4.170 0.000 0.000 0.289 229 I C -0.170 175.940 176.117 -0.012 0.000 1.001 229 I CA -1.035 60.264 61.300 -0.001 0.000 1.193 229 I CB 1.069 39.059 38.000 -0.017 0.000 1.345 229 I HN -0.101 nan 8.210 nan 0.000 0.461 230 D N 4.010 124.394 120.400 -0.026 0.000 2.423 230 D HA 0.112 4.752 4.640 0.000 0.000 0.238 230 D C 0.245 176.523 176.300 -0.037 0.000 1.142 230 D CA 0.638 54.607 54.000 -0.052 0.000 0.884 230 D CB 1.199 41.923 40.800 -0.127 0.000 1.199 230 D HN 0.538 nan 8.370 nan 0.000 0.438 231 T N 0.414 114.967 114.554 -0.001 0.000 2.916 231 T HA 0.625 4.975 4.350 0.000 0.000 0.298 231 T C -0.992 173.764 174.700 0.094 0.000 1.031 231 T CA -0.750 61.347 62.100 -0.005 0.000 0.993 231 T CB 0.594 69.408 68.868 -0.089 0.000 1.045 231 T HN 0.139 nan 8.240 nan 0.000 0.454 232 I N 4.396 124.996 120.570 0.050 0.000 2.465 232 I HA 0.548 4.718 4.170 0.000 0.000 0.291 232 I C -0.416 175.746 176.117 0.074 0.000 1.014 232 I CA -0.732 60.621 61.300 0.088 0.000 1.093 232 I CB 2.051 40.059 38.000 0.013 0.000 1.267 232 I HN 0.646 nan 8.210 nan 0.000 0.431 233 I N 5.350 126.002 120.570 0.138 0.000 2.354 233 I HA 0.816 4.986 4.170 0.000 0.000 0.292 233 I C 0.045 176.194 176.117 0.054 0.000 0.989 233 I CA -0.250 61.104 61.300 0.090 0.000 1.188 233 I CB 1.403 39.492 38.000 0.148 0.000 1.342 233 I HN 0.730 nan 8.210 nan 0.000 0.457 234 A N 4.585 127.424 122.820 0.032 0.000 2.588 234 A HA 0.906 5.226 4.320 0.000 0.000 0.290 234 A C -1.193 176.407 177.584 0.026 0.000 1.136 234 A CA -0.719 51.329 52.037 0.018 0.000 0.681 234 A CB 1.337 20.339 19.000 0.003 0.000 1.282 234 A HN 0.709 nan 8.150 nan 0.000 0.421 235 A N -0.138 122.696 122.820 0.024 0.000 2.320 235 A HA 0.532 4.852 4.320 0.000 0.000 0.287 235 A C 1.274 178.868 177.584 0.017 0.000 1.181 235 A CA 0.219 52.274 52.037 0.029 0.000 0.831 235 A CB 0.001 19.020 19.000 0.032 0.000 1.102 235 A HN 1.984 nan 8.150 nan 0.000 0.513 236 G N 1.364 110.178 108.800 0.023 0.000 2.432 236 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 236 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 236 G C 1.594 176.486 174.900 -0.013 0.000 1.135 236 G CA 1.378 46.489 45.100 0.019 0.000 0.767 236 G HN 1.193 nan 8.290 nan 0.000 0.550 237 S N -0.533 115.151 115.700 -0.028 0.000 2.603 237 S HA 0.110 4.580 4.470 0.000 0.000 0.229 237 S C 1.036 175.598 174.600 -0.063 0.000 0.972 237 S CA 0.203 58.353 58.200 -0.084 0.000 0.935 237 S CB -0.022 63.126 63.200 -0.087 0.000 0.769 237 S HN 0.352 nan 8.310 nan 0.000 0.536 238 K N 2.994 123.375 120.400 -0.032 0.000 2.383 238 K HA 0.208 4.528 4.320 0.000 0.000 0.286 238 K C -2.777 173.804 176.600 -0.030 0.000 1.051 238 K CA -2.052 54.220 56.287 -0.025 0.000 0.974 238 K CB 0.276 32.768 32.500 -0.013 0.000 0.968 238 K HN 0.091 nan 8.250 nan 0.000 0.475 239 P HA 0.002 nan 4.420 nan 0.000 0.263 239 P C 0.149 177.436 177.300 -0.022 0.000 1.195 239 P CA 0.528 63.611 63.100 -0.030 0.000 0.762 239 P CB 0.678 32.363 31.700 -0.025 0.000 0.799 240 G N 2.258 111.045 108.800 -0.021 0.000 2.203 240 G HA2 -0.321 3.639 3.960 0.000 0.000 0.263 240 G HA3 -0.321 3.639 3.960 0.000 0.000 0.263 240 G C 0.960 175.850 174.900 -0.017 0.000 1.012 240 G CA 0.208 45.297 45.100 -0.017 0.000 0.749 240 G HN 0.512 nan 8.290 nan 0.000 0.512 241 V N 0.398 120.301 119.914 -0.018 0.000 2.332 241 V HA -0.163 3.957 4.120 0.000 0.000 0.248 241 V C 2.638 178.720 176.094 -0.020 0.000 1.055 241 V CA 2.642 64.931 62.300 -0.018 0.000 1.038 241 V CB -0.282 31.533 31.823 -0.013 0.000 0.651 241 V HN 0.594 nan 8.190 nan 0.000 0.450 242 I N 0.317 120.876 120.570 -0.017 0.000 2.315 242 I HA -0.089 4.081 4.170 0.000 0.000 0.248 242 I C 2.587 178.683 176.117 -0.034 0.000 1.117 242 I CA 1.416 62.705 61.300 -0.020 0.000 1.404 242 I CB -1.140 36.857 38.000 -0.006 0.000 1.071 242 I HN 0.444 nan 8.210 nan 0.000 0.419 243 G N 0.907 109.691 108.800 -0.027 0.000 2.433 243 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 243 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 243 G C 1.208 176.084 174.900 -0.039 0.000 1.186 243 G CA 0.892 45.974 45.100 -0.031 0.000 0.779 243 G HN 0.275 nan 8.290 nan 0.000 0.543 244 D N 0.255 120.637 120.400 -0.030 0.000 2.144 244 D HA -0.093 4.547 4.640 0.000 0.000 0.199 244 D C 2.724 179.000 176.300 -0.041 0.000 0.984 244 D CA 0.640 54.622 54.000 -0.030 0.000 0.834 244 D CB -0.536 40.250 40.800 -0.024 0.000 0.955 244 D HN 0.193 nan 8.370 nan 0.000 0.465 245 V N 0.821 120.708 119.914 -0.045 0.000 2.332 245 V HA -0.266 3.854 4.120 0.000 0.000 0.248 245 V C 2.346 178.396 176.094 -0.073 0.000 1.055 245 V CA 1.397 63.664 62.300 -0.055 0.000 1.038 245 V CB -0.390 31.404 31.823 -0.048 0.000 0.651 245 V HN 0.148 nan 8.190 nan 0.000 0.450 246 M N 0.160 119.704 119.600 -0.093 0.000 2.108 246 M HA -0.130 4.350 4.480 0.000 0.000 0.261 246 M C 1.747 177.982 176.300 -0.109 0.000 1.066 246 M CA 1.703 56.916 55.300 -0.144 0.000 1.107 246 M CB -0.528 31.929 32.600 -0.239 0.000 1.356 246 M HN 0.222 nan 8.290 nan 0.000 0.406 247 E N -0.262 119.896 120.200 -0.071 0.000 2.494 247 E HA 0.182 4.532 4.350 0.000 0.000 0.193 247 E C 1.220 177.800 176.600 -0.034 0.000 1.074 247 E CA 0.736 57.112 56.400 -0.040 0.000 0.867 247 E CB -0.767 28.920 29.700 -0.022 0.000 0.924 247 E HN 0.667 nan 8.360 nan 0.000 0.502 248 G N 1.814 110.585 108.800 -0.047 0.000 2.179 248 G HA2 -0.317 3.643 3.960 0.000 0.000 0.257 248 G HA3 -0.317 3.643 3.960 0.000 0.000 0.257 248 G C 0.316 175.194 174.900 -0.037 0.000 1.010 248 G CA 0.241 45.312 45.100 -0.047 0.000 0.736 248 G HN 0.321 nan 8.290 nan 0.000 0.513 249 I N 1.374 121.924 120.570 -0.034 0.000 2.416 249 I HA 0.278 4.448 4.170 0.000 0.000 0.288 249 I C 1.295 177.392 176.117 -0.034 0.000 1.051 249 I CA -0.063 61.221 61.300 -0.027 0.000 1.375 249 I CB 1.441 39.428 38.000 -0.021 0.000 1.407 249 I HN 0.194 nan 8.210 nan 0.000 0.516 250 S N 4.804 120.485 115.700 -0.032 0.000 2.544 250 S HA 0.087 4.557 4.470 0.000 0.000 0.290 250 S C 0.499 175.075 174.600 -0.040 0.000 1.276 250 S CA -0.080 58.095 58.200 -0.042 0.000 1.075 250 S CB 0.572 63.750 63.200 -0.037 0.000 0.849 250 S HN 0.541 nan 8.310 nan 0.000 0.494 251 V N 3.740 123.626 119.914 -0.046 0.000 3.221 251 V HA 0.417 4.537 4.120 0.000 0.000 0.254 251 V C 1.028 177.097 176.094 -0.042 0.000 1.586 251 V CA 0.961 63.239 62.300 -0.038 0.000 1.074 251 V CB 0.409 32.214 31.823 -0.031 0.000 0.912 251 V HN 0.944 nan 8.190 nan 0.000 0.426 252 G N -0.490 108.277 108.800 -0.054 0.000 3.551 252 G HA2 0.343 4.303 3.960 0.000 0.000 0.174 252 G HA3 0.343 4.303 3.960 0.000 0.000 0.174 252 G C -0.637 174.201 174.900 -0.104 0.000 1.280 252 G CA 0.555 45.614 45.100 -0.068 0.000 1.236 252 G HN 0.085 nan 8.290 nan 0.000 0.731 253 T N 1.467 115.971 114.554 -0.084 0.000 2.791 253 T HA 0.528 4.878 4.350 0.000 0.000 0.288 253 T C -1.162 173.459 174.700 -0.132 0.000 0.999 253 T CA -0.150 61.851 62.100 -0.165 0.000 0.952 253 T CB 1.624 70.389 68.868 -0.172 0.000 0.938 253 T HN 0.404 nan 8.240 nan 0.000 0.444 254 L N 4.679 125.763 121.223 -0.232 0.000 2.257 254 L HA 0.575 4.915 4.340 0.000 0.000 0.290 254 L C -1.255 175.423 176.870 -0.319 0.000 1.044 254 L CA -0.564 54.169 54.840 -0.178 0.000 0.810 254 L CB -0.174 41.771 42.059 -0.190 0.000 1.193 254 L HN 0.526 nan 8.230 nan 0.000 0.425 255 F N 4.856 124.709 119.950 -0.161 0.000 2.375 255 F HA 0.288 4.815 4.527 0.000 0.000 0.362 255 F C 0.686 176.405 175.800 -0.136 0.000 1.129 255 F CA -0.307 57.606 58.000 -0.144 0.000 1.154 255 F CB 0.240 39.181 39.000 -0.098 0.000 1.205 255 F HN 0.452 nan 8.300 nan 0.000 0.513 256 H N 2.819 121.792 119.070 -0.161 0.000 2.722 256 H HA 0.439 4.995 4.556 -0.000 0.000 0.328 256 H C -0.037 175.292 175.328 0.001 0.000 1.067 256 H CA -0.334 55.640 56.048 -0.123 0.000 1.447 256 H CB 1.259 30.868 29.762 -0.255 0.000 1.469 256 H HN 0.768 nan 8.280 nan 0.000 0.544 257 A N 4.081 127.023 122.820 0.203 0.000 2.386 257 A HA 0.069 4.389 4.320 0.000 0.000 0.246 257 A C 0.462 178.149 177.584 0.172 0.000 1.089 257 A CA -0.358 51.769 52.037 0.149 0.000 0.790 257 A CB 0.177 19.236 19.000 0.098 0.000 1.042 257 A HN 0.855 nan 8.150 nan 0.000 0.497 258 Q N 0.494 120.363 119.800 0.115 0.000 2.297 258 Q HA 0.375 4.715 4.340 0.000 0.000 0.267 258 Q C 1.112 177.165 176.000 0.088 0.000 1.006 258 Q CA 0.156 56.017 55.803 0.097 0.000 0.896 258 Q CB 0.881 29.667 28.738 0.080 0.000 1.186 258 Q HN 0.826 nan 8.270 nan 0.000 0.392 259 A N 3.630 126.495 122.820 0.075 0.000 1.873 259 A HA -0.142 4.178 4.320 0.000 0.000 0.218 259 A C 1.310 178.926 177.584 0.052 0.000 1.193 259 A CA 2.089 54.161 52.037 0.058 0.000 0.629 259 A CB -0.383 18.637 19.000 0.034 0.000 0.826 259 A HN 0.686 nan 8.150 nan 0.000 0.447 260 T N 1.507 116.088 114.554 0.045 0.000 3.053 260 T HA 0.494 4.844 4.350 0.000 0.000 0.363 260 T C -2.682 172.045 174.700 0.045 0.000 1.239 260 T CA -2.205 59.919 62.100 0.041 0.000 1.071 260 T CB 0.768 69.654 68.868 0.030 0.000 1.089 260 T HN 0.221 nan 8.240 nan 0.000 0.527 261 P HA 0.216 nan 4.420 nan 0.000 0.272 261 P C 0.155 177.488 177.300 0.055 0.000 1.240 261 P CA -0.751 62.386 63.100 0.062 0.000 0.791 261 P CB 0.867 32.608 31.700 0.067 0.000 0.978 262 L N 1.075 122.338 121.223 0.067 0.000 2.453 262 L HA 0.051 4.391 4.340 0.000 0.000 0.272 262 L C 0.260 177.151 176.870 0.034 0.000 1.182 262 L CA -0.271 54.595 54.840 0.042 0.000 0.858 262 L CB -0.110 41.981 42.059 0.054 0.000 1.120 262 L HN 0.306 nan 8.230 nan 0.000 0.474 263 E N 3.656 123.862 120.200 0.009 0.000 2.694 263 E HA -0.173 4.177 4.350 0.000 0.000 0.250 263 E C 0.788 177.401 176.600 0.022 0.000 0.963 263 E CA 0.555 56.964 56.400 0.015 0.000 0.949 263 E CB 0.280 29.982 29.700 0.003 0.000 0.911 263 E HN 0.667 nan 8.360 nan 0.000 0.500 264 N N 3.282 122.012 118.700 0.049 0.000 2.060 264 N HA -0.321 4.419 4.740 0.000 0.000 0.195 264 N C 1.720 177.274 175.510 0.073 0.000 1.028 264 N CA 1.680 54.774 53.050 0.074 0.000 0.861 264 N CB 0.067 38.605 38.487 0.085 0.000 1.029 264 N HN 0.412 nan 8.380 nan 0.000 0.428 265 R N 1.131 121.671 120.500 0.066 0.000 2.257 265 R HA -0.211 4.129 4.340 0.000 0.000 0.265 265 R C 0.455 176.827 176.300 0.120 0.000 1.191 265 R CA 2.119 58.267 56.100 0.081 0.000 1.010 265 R CB -0.365 29.965 30.300 0.049 0.000 0.883 265 R HN 0.670 nan 8.270 nan 0.000 0.473 266 K N -1.708 118.695 120.400 0.004 0.000 2.564 266 K HA 0.209 4.529 4.320 0.000 0.000 0.201 266 K C 1.009 177.359 176.600 -0.416 0.000 1.086 266 K CA -0.413 55.756 56.287 -0.196 0.000 1.062 266 K CB 0.365 32.732 32.500 -0.222 0.000 0.849 266 K HN -0.064 nan 8.250 nan 0.000 0.529 267 R N 0.948 121.327 120.500 -0.202 0.000 2.189 267 R HA -0.016 4.324 4.340 0.000 0.000 0.223 267 R C 1.607 177.780 176.300 -0.212 0.000 1.092 267 R CA 1.571 57.597 56.100 -0.123 0.000 0.989 267 R CB -0.150 30.216 30.300 0.111 0.000 0.876 267 R HN 0.542 nan 8.270 nan 0.000 0.457 268 W N 0.525 121.481 121.300 -0.572 0.000 2.425 268 W HA -0.083 4.577 4.660 0.000 0.000 0.277 268 W C 1.021 177.334 176.519 -0.344 0.000 1.231 268 W CA 0.553 57.322 57.345 -0.959 0.000 1.248 268 W CB -0.589 27.969 29.460 -1.502 0.000 1.117 268 W HN 0.008 nan 8.180 nan 0.000 0.568 269 I N 0.309 120.196 120.570 -1.138 0.000 2.614 269 I HA -0.240 3.930 4.170 0.000 0.000 0.258 269 I C 2.407 178.282 176.117 -0.403 0.000 1.189 269 I CA 1.300 61.978 61.300 -1.036 0.000 1.462 269 I CB -0.747 36.573 38.000 -1.135 0.000 1.092 269 I HN -0.215 nan 8.210 nan 0.000 0.442 270 F N 0.928 120.721 119.950 -0.262 0.000 2.154 270 F HA -0.205 4.322 4.527 0.000 0.000 0.301 270 F C 2.460 178.243 175.800 -0.029 0.000 1.087 270 F CA 1.212 59.136 58.000 -0.126 0.000 1.274 270 F CB -0.406 38.544 39.000 -0.084 0.000 1.009 270 F HN 0.106 nan 8.300 nan 0.000 0.485 271 G N -0.769 108.165 108.800 0.223 0.000 2.683 271 G HA2 0.249 4.209 3.960 0.000 0.000 0.213 271 G HA3 0.249 4.209 3.960 0.000 0.000 0.213 271 G C 0.601 175.619 174.900 0.197 0.000 1.142 271 G CA 0.365 45.603 45.100 0.231 0.000 0.793 271 G HN 0.365 nan 8.290 nan 0.000 0.534 272 A N 1.079 123.997 122.820 0.164 0.000 2.425 272 A HA 0.570 4.890 4.320 0.000 0.000 0.242 272 A C -2.274 175.373 177.584 0.105 0.000 1.077 272 A CA -0.851 51.280 52.037 0.157 0.000 0.781 272 A CB 0.412 19.488 19.000 0.128 0.000 1.020 272 A HN 0.172 nan 8.150 nan 0.000 0.494 273 P HA 0.414 nan 4.420 nan 0.000 0.301 273 P C -2.811 174.466 177.300 -0.039 0.000 1.338 273 P CA -1.917 61.203 63.100 0.033 0.000 0.834 273 P CB 0.649 32.375 31.700 0.043 0.000 0.967 274 P HA 0.010 nan 4.420 nan 0.000 0.264 274 P C 0.654 177.869 177.300 -0.142 0.000 1.183 274 P CA 0.332 63.292 63.100 -0.233 0.000 0.763 274 P CB 0.326 31.824 31.700 -0.337 0.000 0.807 275 A N 2.621 125.336 122.820 -0.176 0.000 2.147 275 A HA 0.491 4.811 4.320 0.000 0.000 0.211 275 A C 0.993 178.541 177.584 -0.059 0.000 1.160 275 A CA 1.322 53.306 52.037 -0.088 0.000 0.781 275 A CB -0.327 18.636 19.000 -0.062 0.000 0.842 275 A HN 0.667 nan 8.150 nan 0.000 0.475 276 G N -0.851 107.815 108.800 -0.223 0.000 2.430 276 G HA2 0.490 4.450 3.960 0.000 0.000 0.300 276 G HA3 0.490 4.450 3.960 0.000 0.000 0.300 276 G C -1.641 173.142 174.900 -0.196 0.000 1.330 276 G CA -0.263 44.789 45.100 -0.079 0.000 0.813 276 G HN 0.333 nan 8.290 nan 0.000 0.487 277 E N -1.116 119.076 120.200 -0.013 0.000 2.336 277 E HA 0.762 5.112 4.350 0.000 0.000 0.267 277 E C -1.290 175.349 176.600 0.065 0.000 0.906 277 E CA -1.065 55.316 56.400 -0.031 0.000 0.781 277 E CB 2.971 32.662 29.700 -0.015 0.000 1.261 277 E HN 0.400 nan 8.360 nan 0.000 0.436 278 I N 1.427 122.015 120.570 0.031 0.000 2.478 278 I HA 0.230 4.400 4.170 0.000 0.000 0.287 278 I C -0.646 175.492 176.117 0.034 0.000 1.042 278 I CA -0.698 60.640 61.300 0.064 0.000 1.067 278 I CB 2.349 40.390 38.000 0.067 0.000 1.233 278 I HN 0.510 nan 8.210 nan 0.000 0.431 279 T N 5.037 119.612 114.554 0.035 0.000 2.922 279 T HA 0.633 4.983 4.350 0.000 0.000 0.285 279 T C -0.272 174.436 174.700 0.015 0.000 1.005 279 T CA -0.486 61.627 62.100 0.021 0.000 1.061 279 T CB 2.279 71.158 68.868 0.018 0.000 1.007 279 T HN 0.236 nan 8.240 nan 0.000 0.502 280 V N 1.434 121.353 119.914 0.007 0.000 3.087 280 V HA 0.277 4.397 4.120 0.000 0.000 0.306 280 V C -0.547 175.544 176.094 -0.004 0.000 1.187 280 V CA -1.047 61.254 62.300 0.002 0.000 0.999 280 V CB 2.586 34.411 31.823 0.004 0.000 1.049 280 V HN 0.871 nan 8.190 nan 0.000 0.431 281 D N 1.318 121.711 120.400 -0.011 0.000 2.383 281 D HA 0.009 4.649 4.640 0.000 0.000 0.233 281 D C 1.102 177.396 176.300 -0.009 0.000 1.233 281 D CA 0.601 54.593 54.000 -0.014 0.000 0.881 281 D CB 0.649 41.437 40.800 -0.019 0.000 1.212 281 D HN 0.825 nan 8.370 nan 0.000 0.467 282 E N 0.337 120.531 120.200 -0.009 0.000 2.051 282 E HA -0.109 4.241 4.350 0.000 0.000 0.192 282 E C 1.985 178.580 176.600 -0.007 0.000 0.991 282 E CA 2.016 58.412 56.400 -0.007 0.000 0.799 282 E CB -0.769 28.927 29.700 -0.006 0.000 0.748 282 E HN 0.514 nan 8.360 nan 0.000 0.449 283 G N 0.113 108.908 108.800 -0.009 0.000 2.432 283 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 283 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 283 G C 1.703 176.597 174.900 -0.009 0.000 1.135 283 G CA 1.211 46.306 45.100 -0.008 0.000 0.767 283 G HN 0.504 nan 8.290 nan 0.000 0.550 284 A N 0.088 122.902 122.820 -0.010 0.000 1.898 284 A HA 0.095 4.415 4.320 0.000 0.000 0.214 284 A C 2.505 180.084 177.584 -0.009 0.000 1.183 284 A CA 2.149 54.181 52.037 -0.010 0.000 0.622 284 A CB -0.715 18.279 19.000 -0.010 0.000 0.824 284 A HN 0.249 nan 8.150 nan 0.000 0.444 285 T N 0.515 115.065 114.554 -0.007 0.000 2.788 285 T HA -0.045 4.305 4.350 0.000 0.000 0.268 285 T C 2.181 176.877 174.700 -0.007 0.000 1.044 285 T CA 1.523 63.620 62.100 -0.006 0.000 1.139 285 T CB -0.383 68.483 68.868 -0.003 0.000 0.867 285 T HN 0.567 nan 8.240 nan 0.000 0.454 286 A N 1.394 124.210 122.820 -0.007 0.000 1.902 286 A HA 0.182 4.502 4.320 0.000 0.000 0.217 286 A C 2.644 180.223 177.584 -0.009 0.000 1.181 286 A CA 1.769 53.802 52.037 -0.006 0.000 0.623 286 A CB -1.073 17.924 19.000 -0.005 0.000 0.818 286 A HN 0.503 nan 8.150 nan 0.000 0.443 287 A N -0.100 122.714 122.820 -0.010 0.000 1.902 287 A HA -0.055 4.265 4.320 0.000 0.000 0.217 287 A C 2.134 179.707 177.584 -0.018 0.000 1.181 287 A CA 1.499 53.528 52.037 -0.013 0.000 0.623 287 A CB -0.576 18.416 19.000 -0.014 0.000 0.818 287 A HN 0.494 nan 8.150 nan 0.000 0.443 288 I N -0.420 120.139 120.570 -0.018 0.000 2.163 288 I HA -0.244 3.926 4.170 0.000 0.000 0.240 288 I C 2.381 178.486 176.117 -0.020 0.000 1.081 288 I CA 1.269 62.556 61.300 -0.022 0.000 1.353 288 I CB -0.312 37.676 38.000 -0.019 0.000 1.054 288 I HN 0.278 nan 8.210 nan 0.000 0.407 289 L N -0.118 121.096 121.223 -0.014 0.000 2.095 289 L HA -0.100 4.240 4.340 0.000 0.000 0.204 289 L C 2.391 179.255 176.870 -0.009 0.000 1.080 289 L CA 1.208 56.041 54.840 -0.012 0.000 0.759 289 L CB -0.552 41.502 42.059 -0.008 0.000 0.914 289 L HN 0.233 nan 8.230 nan 0.000 0.439 290 E N 0.203 120.398 120.200 -0.008 0.000 2.158 290 E HA -0.075 4.275 4.350 0.000 0.000 0.191 290 E C 1.594 178.189 176.600 -0.008 0.000 0.982 290 E CA 0.716 57.112 56.400 -0.006 0.000 0.823 290 E CB 0.243 29.940 29.700 -0.005 0.000 0.766 290 E HN 0.419 nan 8.360 nan 0.000 0.468 291 R N -1.030 119.464 120.500 -0.011 0.000 2.531 291 R HA 0.169 4.509 4.340 0.000 0.000 0.316 291 R C 0.624 176.913 176.300 -0.017 0.000 0.955 291 R CA 0.404 56.496 56.100 -0.012 0.000 1.120 291 R CB 1.455 31.748 30.300 -0.012 0.000 1.361 291 R HN 0.156 nan 8.270 nan 0.000 0.534 292 G N 1.965 110.752 108.800 -0.021 0.000 2.249 292 G HA2 -0.303 3.657 3.960 0.000 0.000 0.273 292 G HA3 -0.303 3.657 3.960 0.000 0.000 0.273 292 G C 0.045 174.921 174.900 -0.039 0.000 1.036 292 G CA 0.607 45.691 45.100 -0.028 0.000 0.824 292 G HN 0.292 nan 8.290 nan 0.000 0.504 293 S N -0.467 115.208 115.700 -0.041 0.000 2.608 293 S HA 0.581 5.051 4.470 0.000 0.000 0.261 293 S C 1.005 175.557 174.600 -0.080 0.000 1.314 293 S CA -0.034 58.131 58.200 -0.058 0.000 0.992 293 S CB 1.117 64.292 63.200 -0.043 0.000 0.935 293 S HN 0.531 nan 8.310 nan 0.000 0.564 294 S N 1.039 116.665 115.700 -0.123 0.000 2.580 294 S HA 0.237 4.707 4.470 0.000 0.000 0.274 294 S C -0.177 174.387 174.600 -0.060 0.000 1.329 294 S CA -0.604 57.514 58.200 -0.136 0.000 1.036 294 S CB 0.284 63.334 63.200 -0.250 0.000 0.919 294 S HN 0.486 nan 8.310 nan 0.000 0.515 295 L N 4.271 125.478 121.223 -0.028 0.000 2.361 295 L HA 0.386 4.726 4.340 0.000 0.000 0.278 295 L C -0.920 175.964 176.870 0.022 0.000 1.113 295 L CA 0.376 55.216 54.840 0.001 0.000 0.849 295 L CB -0.223 41.845 42.059 0.016 0.000 1.155 295 L HN 0.521 nan 8.230 nan 0.000 0.452 296 L N 7.572 128.805 121.223 0.016 0.000 2.343 296 L HA 0.481 4.821 4.340 0.000 0.000 0.275 296 L C -1.191 175.688 176.870 0.015 0.000 1.056 296 L CA -1.644 53.212 54.840 0.028 0.000 0.804 296 L CB 1.177 43.249 42.059 0.021 0.000 1.203 296 L HN 0.506 nan 8.230 nan 0.000 0.440 297 P HA -0.162 nan 4.420 nan 0.000 0.222 297 P C 1.231 178.504 177.300 -0.044 0.000 1.147 297 P CA 1.045 64.137 63.100 -0.013 0.000 0.790 297 P CB 0.244 31.921 31.700 -0.039 0.000 0.780 298 K N 0.238 120.600 120.400 -0.063 0.000 2.049 298 K HA -0.182 4.138 4.320 0.000 0.000 0.219 298 K C 2.168 178.712 176.600 -0.093 0.000 1.056 298 K CA 2.233 58.449 56.287 -0.118 0.000 0.946 298 K CB -1.029 31.409 32.500 -0.103 0.000 0.723 298 K HN 0.185 nan 8.250 nan 0.000 0.453 299 G N 0.357 109.125 108.800 -0.053 0.000 2.920 299 G HA2 0.059 4.019 3.960 0.000 0.000 0.208 299 G HA3 0.059 4.019 3.960 0.000 0.000 0.208 299 G C 0.571 175.453 174.900 -0.029 0.000 1.159 299 G CA -0.250 44.826 45.100 -0.039 0.000 0.784 299 G HN 0.173 nan 8.290 nan 0.000 0.535 300 I N 0.790 121.345 120.570 -0.025 0.000 2.618 300 I HA 0.092 4.262 4.170 0.000 0.000 0.284 300 I C 1.074 177.179 176.117 -0.020 0.000 1.146 300 I CA -0.097 61.198 61.300 -0.008 0.000 1.425 300 I CB 1.343 39.348 38.000 0.007 0.000 1.383 300 I HN -0.077 nan 8.210 nan 0.000 0.562 301 K N 3.542 123.937 120.400 -0.007 0.000 2.399 301 K HA 0.206 4.526 4.320 0.000 0.000 0.196 301 K C 0.066 176.665 176.600 -0.002 0.000 1.117 301 K CA 0.393 56.673 56.287 -0.012 0.000 0.965 301 K CB 0.608 33.102 32.500 -0.010 0.000 0.983 301 K HN 0.785 nan 8.250 nan 0.000 0.531 302 S N -0.958 114.751 115.700 0.014 0.000 2.578 302 S HA 0.539 5.009 4.470 0.000 0.000 0.272 302 S C -1.092 173.538 174.600 0.050 0.000 1.145 302 S CA -0.921 57.294 58.200 0.024 0.000 0.835 302 S CB 2.008 65.220 63.200 0.020 0.000 1.104 302 S HN -0.210 nan 8.310 nan 0.000 0.458 303 V N 1.438 121.387 119.914 0.059 0.000 2.569 303 V HA 0.686 4.806 4.120 0.000 0.000 0.301 303 V C -0.634 175.521 176.094 0.101 0.000 1.044 303 V CA -0.342 62.023 62.300 0.109 0.000 0.874 303 V CB 1.843 33.721 31.823 0.092 0.000 1.002 303 V HN 1.066 nan 8.190 nan 0.000 0.424 304 T N 3.047 117.697 114.554 0.160 0.000 2.829 304 T HA 0.831 5.181 4.350 0.000 0.000 0.280 304 T C 0.194 175.016 174.700 0.203 0.000 0.999 304 T CA 0.251 62.427 62.100 0.127 0.000 0.983 304 T CB 1.542 70.463 68.868 0.089 0.000 0.968 304 T HN 1.628 nan 8.240 nan 0.000 0.446 305 G N 2.888 111.766 108.800 0.129 0.000 2.707 305 G HA2 -0.128 3.832 3.960 0.000 0.000 0.686 305 G HA3 -0.128 3.832 3.960 0.000 0.000 0.686 305 G C -1.282 173.660 174.900 0.071 0.000 1.315 305 G CA -1.125 44.066 45.100 0.151 0.000 0.832 305 G HN 0.684 nan 8.290 nan 0.000 0.573 306 N N 0.385 119.123 118.700 0.063 0.000 2.469 306 N HA 0.746 5.486 4.740 0.000 0.000 0.253 306 N C -0.441 175.106 175.510 0.063 0.000 0.970 306 N CA -0.058 52.965 53.050 -0.045 0.000 0.940 306 N CB 0.936 39.414 38.487 -0.015 0.000 1.128 306 N HN 0.719 nan 8.380 nan 0.000 0.503 307 F N -1.394 118.573 119.950 0.028 0.000 2.613 307 F HA 0.691 5.218 4.527 0.000 0.000 0.310 307 F C -0.146 175.674 175.800 0.034 0.000 1.085 307 F CA -1.092 56.923 58.000 0.025 0.000 0.945 307 F CB 0.739 39.751 39.000 0.020 0.000 1.298 307 F HN 0.032 nan 8.300 nan 0.000 0.455 308 S N 0.495 116.356 115.700 0.267 0.000 2.713 308 S HA 0.582 5.052 4.470 0.000 0.000 0.283 308 S C -0.412 174.309 174.600 0.202 0.000 1.161 308 S CA -1.185 57.106 58.200 0.152 0.000 0.999 308 S CB 1.108 64.354 63.200 0.076 0.000 1.039 308 S HN 0.903 nan 8.310 nan 0.000 0.548 309 R N -0.417 120.136 120.500 0.088 0.000 2.643 309 R HA 0.469 4.809 4.340 0.000 0.000 0.270 309 R C 0.971 177.259 176.300 -0.019 0.000 1.061 309 R CA 0.465 56.573 56.100 0.013 0.000 1.107 309 R CB -0.458 29.734 30.300 -0.181 0.000 0.999 309 R HN 0.966 nan 8.270 nan 0.000 0.460 310 G N 0.997 109.787 108.800 -0.017 0.000 2.268 310 G HA2 -0.282 3.678 3.960 0.000 0.000 0.240 310 G HA3 -0.282 3.678 3.960 0.000 0.000 0.240 310 G C -0.131 174.799 174.900 0.050 0.000 1.010 310 G CA 0.243 45.341 45.100 -0.004 0.000 0.618 310 G HN 0.696 nan 8.290 nan 0.000 0.516 311 E N 0.346 120.582 120.200 0.059 0.000 2.390 311 E HA 0.439 4.789 4.350 0.000 0.000 0.261 311 E C 0.415 177.003 176.600 -0.019 0.000 1.076 311 E CA -0.339 56.088 56.400 0.045 0.000 0.905 311 E CB 1.745 31.479 29.700 0.057 0.000 0.984 311 E HN 0.145 nan 8.360 nan 0.000 0.427 312 V N 3.369 123.267 119.914 -0.028 0.000 2.732 312 V HA 0.258 4.378 4.120 0.000 0.000 0.297 312 V C 0.425 176.354 176.094 -0.274 0.000 1.060 312 V CA 0.082 62.309 62.300 -0.121 0.000 1.038 312 V CB 0.372 32.137 31.823 -0.096 0.000 1.003 312 V HN 0.479 nan 8.190 nan 0.000 0.481 313 I N 1.147 121.517 120.570 -0.332 0.000 3.074 313 I HA 0.680 4.850 4.170 0.000 0.000 0.310 313 I C -0.403 175.477 176.117 -0.394 0.000 1.153 313 I CA -1.203 59.831 61.300 -0.443 0.000 0.993 313 I CB 2.073 39.722 38.000 -0.584 0.000 1.237 313 I HN 0.429 nan 8.210 nan 0.000 0.443 314 R N 2.476 122.750 120.500 -0.376 0.000 2.459 314 R HA 0.695 5.035 4.340 0.000 0.000 0.281 314 R C -1.266 174.969 176.300 -0.108 0.000 1.050 314 R CA -0.557 55.385 56.100 -0.263 0.000 1.055 314 R CB 1.070 31.245 30.300 -0.208 0.000 1.045 314 R HN 0.694 nan 8.270 nan 0.000 0.495 315 I N 3.635 124.192 120.570 -0.021 0.000 2.410 315 I HA 0.275 4.445 4.170 0.000 0.000 0.286 315 I C -0.575 175.552 176.117 0.017 0.000 1.009 315 I CA -0.731 60.567 61.300 -0.003 0.000 1.111 315 I CB 1.700 39.701 38.000 0.001 0.000 1.262 315 I HN 0.559 nan 8.210 nan 0.000 0.443 316 C N 4.811 124.119 119.300 0.013 0.000 2.397 316 C HA 0.489 4.949 4.460 0.000 0.000 0.343 316 C C 0.481 175.479 174.990 0.012 0.000 1.188 316 C CA -0.642 58.386 59.018 0.017 0.000 1.992 316 C CB 1.076 28.826 27.740 0.017 0.000 2.358 316 C HN 0.828 nan 8.230 nan 0.000 0.518 317 N N 0.909 119.616 118.700 0.011 0.000 2.448 317 N HA 0.265 5.005 4.740 0.000 0.000 0.274 317 N C 0.219 175.733 175.510 0.007 0.000 1.239 317 N CA -0.727 52.327 53.050 0.007 0.000 0.982 317 N CB 0.194 38.684 38.487 0.005 0.000 1.199 317 N HN 0.620 nan 8.380 nan 0.000 0.576 318 L N -0.917 120.308 121.223 0.004 0.000 2.551 318 L HA 0.058 4.398 4.340 0.000 0.000 0.228 318 L C 1.040 177.913 176.870 0.005 0.000 1.153 318 L CA 0.871 55.713 54.840 0.003 0.000 0.851 318 L CB -0.351 41.708 42.059 -0.000 0.000 0.959 318 L HN 0.601 nan 8.230 nan 0.000 0.451 319 E N -0.186 120.018 120.200 0.006 0.000 2.419 319 E HA 0.115 4.465 4.350 0.000 0.000 0.190 319 E C 1.255 177.860 176.600 0.009 0.000 1.040 319 E CA 0.365 56.769 56.400 0.007 0.000 0.900 319 E CB 0.324 30.028 29.700 0.006 0.000 1.054 319 E HN 0.420 nan 8.360 nan 0.000 0.462 320 G N 2.492 111.298 108.800 0.010 0.000 2.168 320 G HA2 -0.360 3.600 3.960 0.000 0.000 0.257 320 G HA3 -0.360 3.600 3.960 0.000 0.000 0.257 320 G C 0.267 175.177 174.900 0.016 0.000 0.997 320 G CA 0.193 45.301 45.100 0.013 0.000 0.708 320 G HN 0.249 nan 8.290 nan 0.000 0.520 321 R N 0.701 121.210 120.500 0.014 0.000 2.265 321 R HA 0.299 4.639 4.340 0.000 0.000 0.314 321 R C -0.412 175.900 176.300 0.021 0.000 1.053 321 R CA -0.585 55.524 56.100 0.016 0.000 0.931 321 R CB 0.436 30.743 30.300 0.011 0.000 1.024 321 R HN 0.196 nan 8.270 nan 0.000 0.457 322 D N 5.342 125.759 120.400 0.029 0.000 2.382 322 D HA -0.026 4.614 4.640 0.000 0.000 0.259 322 D C 1.046 177.364 176.300 0.030 0.000 1.224 322 D CA 0.038 54.066 54.000 0.046 0.000 0.894 322 D CB 0.649 41.495 40.800 0.077 0.000 1.127 322 D HN 0.636 nan 8.370 nan 0.000 0.487 323 I N 1.341 121.929 120.570 0.030 0.000 3.790 323 I HA 0.494 4.664 4.170 0.000 0.000 0.305 323 I C 0.560 176.678 176.117 0.001 0.000 1.253 323 I CA -0.354 60.952 61.300 0.010 0.000 1.355 323 I CB 0.344 38.347 38.000 0.005 0.000 1.137 323 I HN 0.309 nan 8.210 nan 0.000 0.435 324 A N 0.016 122.855 122.820 0.032 0.000 2.608 324 A HA 0.629 4.949 4.320 0.000 0.000 0.292 324 A C -1.565 176.110 177.584 0.152 0.000 1.066 324 A CA -0.459 51.591 52.037 0.021 0.000 0.676 324 A CB 0.747 19.736 19.000 -0.018 0.000 1.277 324 A HN 0.353 nan 8.150 nan 0.000 0.413 325 H N -0.594 118.397 119.070 -0.131 0.000 2.524 325 H HA 0.681 5.237 4.556 0.000 0.000 0.353 325 H C 0.245 175.454 175.328 -0.198 0.000 1.136 325 H CA -0.282 55.670 56.048 -0.160 0.000 1.193 325 H CB 2.249 31.902 29.762 -0.180 0.000 1.558 325 H HN 1.154 nan 8.280 nan 0.000 0.515 326 G N 0.792 109.534 108.800 -0.097 0.000 2.547 326 G HA2 0.303 4.263 3.960 0.000 0.000 0.291 326 G HA3 0.303 4.263 3.960 0.000 0.000 0.291 326 G C -1.451 173.379 174.900 -0.117 0.000 1.471 326 G CA -0.668 44.356 45.100 -0.127 0.000 0.798 326 G HN 0.456 nan 8.290 nan 0.000 0.504 327 V N 0.960 120.829 119.914 -0.074 0.000 2.508 327 V HA 0.473 4.593 4.120 0.000 0.000 0.281 327 V C 0.924 177.021 176.094 0.005 0.000 1.041 327 V CA -0.155 62.137 62.300 -0.014 0.000 1.016 327 V CB 1.297 33.152 31.823 0.053 0.000 0.984 327 V HN 0.771 nan 8.190 nan 0.000 0.478 328 S N 5.357 121.063 115.700 0.009 0.000 2.452 328 S HA 0.287 4.757 4.470 0.000 0.000 0.284 328 S C 1.208 175.851 174.600 0.071 0.000 1.171 328 S CA -0.758 57.489 58.200 0.078 0.000 1.064 328 S CB 0.485 63.768 63.200 0.138 0.000 0.967 328 S HN 0.660 nan 8.310 nan 0.000 0.484 329 R N 3.117 123.656 120.500 0.065 0.000 2.148 329 R HA 0.059 4.399 4.340 0.000 0.000 0.223 329 R C -0.307 175.777 176.300 -0.359 0.000 1.088 329 R CA 1.047 57.060 56.100 -0.145 0.000 0.985 329 R CB -0.324 29.900 30.300 -0.128 0.000 0.880 329 R HN 0.669 nan 8.270 nan 0.000 0.451 330 Y N 0.052 120.453 120.300 0.169 0.000 2.598 330 Y HA 0.166 4.716 4.550 -0.000 0.000 0.340 330 Y C 0.609 176.625 175.900 0.193 0.000 1.038 330 Y CA -1.630 56.603 58.100 0.222 0.000 1.100 330 Y CB 0.794 39.394 38.460 0.233 0.000 1.281 330 Y HN 0.025 nan 8.280 nan 0.000 0.488 331 N N -1.292 117.592 118.700 0.307 0.000 2.347 331 N HA 0.126 4.866 4.740 0.000 0.000 0.253 331 N C 0.825 176.273 175.510 -0.103 0.000 1.274 331 N CA 0.152 53.265 53.050 0.104 0.000 0.941 331 N CB 0.618 39.145 38.487 0.066 0.000 1.200 331 N HN 0.605 nan 8.380 nan 0.000 0.514 332 S N -1.066 114.292 115.700 -0.570 0.000 2.368 332 S HA -0.190 4.280 4.470 0.000 0.000 0.225 332 S C 0.991 175.418 174.600 -0.289 0.000 1.030 332 S CA 1.136 58.850 58.200 -0.809 0.000 0.999 332 S CB -0.563 61.946 63.200 -1.151 0.000 0.844 332 S HN 0.595 nan 8.310 nan 0.000 0.459 333 D N 2.507 122.806 120.400 -0.167 0.000 2.117 333 D HA 0.055 4.695 4.640 0.000 0.000 0.197 333 D C 2.295 178.582 176.300 -0.023 0.000 0.987 333 D CA 1.501 55.460 54.000 -0.068 0.000 0.829 333 D CB -0.707 40.077 40.800 -0.026 0.000 0.961 333 D HN 0.573 nan 8.370 nan 0.000 0.460 334 A N 0.620 123.458 122.820 0.030 0.000 1.930 334 A HA -0.074 4.246 4.320 0.000 0.000 0.217 334 A C 2.392 179.956 177.584 -0.034 0.000 1.175 334 A CA 0.660 52.718 52.037 0.035 0.000 0.627 334 A CB -0.682 18.433 19.000 0.193 0.000 0.815 334 A HN 0.168 nan 8.150 nan 0.000 0.443 335 L N -0.867 120.358 121.223 0.003 0.000 1.989 335 L HA -0.230 4.110 4.340 0.000 0.000 0.211 335 L C 2.856 179.716 176.870 -0.016 0.000 1.071 335 L CA 1.611 56.452 54.840 0.001 0.000 0.749 335 L CB -0.490 41.622 42.059 0.088 0.000 0.890 335 L HN 0.372 nan 8.230 nan 0.000 0.431 336 R N -0.364 120.125 120.500 -0.017 0.000 2.119 336 R HA -0.225 4.115 4.340 0.000 0.000 0.246 336 R C 2.356 178.653 176.300 -0.005 0.000 1.146 336 R CA 1.635 57.728 56.100 -0.012 0.000 0.962 336 R CB -0.373 29.914 30.300 -0.021 0.000 0.863 336 R HN 0.412 nan 8.270 nan 0.000 0.442 337 R N 0.363 120.850 120.500 -0.022 0.000 2.119 337 R HA 0.006 4.346 4.340 0.000 0.000 0.222 337 R C 2.278 178.576 176.300 -0.003 0.000 1.088 337 R CA 1.138 57.225 56.100 -0.022 0.000 0.984 337 R CB -0.066 30.195 30.300 -0.064 0.000 0.884 337 R HN 0.376 nan 8.270 nan 0.000 0.447 338 I N -2.369 118.173 120.570 -0.047 0.000 3.860 338 I HA 0.294 4.464 4.170 0.000 0.000 0.319 338 I C 0.633 176.793 176.117 0.071 0.000 1.279 338 I CA -0.383 60.902 61.300 -0.025 0.000 1.220 338 I CB 0.105 37.976 38.000 -0.215 0.000 1.027 338 I HN -0.209 nan 8.210 nan 0.000 0.428 339 A N 1.894 124.732 122.820 0.031 0.000 2.565 339 A HA 0.383 4.703 4.320 0.000 0.000 0.237 339 A C 1.599 179.136 177.584 -0.079 0.000 1.053 339 A CA 0.773 52.802 52.037 -0.014 0.000 0.755 339 A CB -0.695 18.296 19.000 -0.015 0.000 0.980 339 A HN 1.113 nan 8.150 nan 0.000 0.506 340 G N 1.401 110.113 108.800 -0.147 0.000 2.205 340 G HA2 -0.208 3.752 3.960 0.000 0.000 0.261 340 G HA3 -0.208 3.752 3.960 0.000 0.000 0.261 340 G C 0.308 174.948 174.900 -0.432 0.000 0.980 340 G CA 0.616 45.545 45.100 -0.285 0.000 0.632 340 G HN 1.062 nan 8.290 nan 0.000 0.533 341 H N 0.054 119.028 119.070 -0.160 0.000 2.544 341 H HA 0.458 5.014 4.556 0.000 0.000 0.342 341 H C 0.309 175.511 175.328 -0.210 0.000 1.185 341 H CA -0.539 55.403 56.048 -0.177 0.000 1.264 341 H CB 0.795 30.498 29.762 -0.098 0.000 1.607 341 H HN 0.314 nan 8.280 nan 0.000 0.550 342 H N -0.051 119.082 119.070 0.105 0.000 2.547 342 H HA 0.051 4.607 4.556 0.000 0.000 0.362 342 H C 0.963 176.308 175.328 0.029 0.000 1.181 342 H CA -0.112 55.962 56.048 0.045 0.000 1.376 342 H CB 1.178 30.959 29.762 0.032 0.000 1.488 342 H HN 0.575 nan 8.280 nan 0.000 0.583 343 S N 1.462 117.253 115.700 0.153 0.000 2.382 343 S HA -0.173 4.297 4.470 0.000 0.000 0.228 343 S C 1.913 176.548 174.600 0.058 0.000 1.027 343 S CA 1.249 59.498 58.200 0.082 0.000 0.991 343 S CB -0.038 63.212 63.200 0.083 0.000 0.823 343 S HN 0.558 nan 8.310 nan 0.000 0.469 344 Q N 1.212 121.051 119.800 0.065 0.000 2.234 344 Q HA -0.111 4.229 4.340 0.000 0.000 0.206 344 Q C 1.831 177.836 176.000 0.007 0.000 0.980 344 Q CA 1.185 57.005 55.803 0.028 0.000 0.869 344 Q CB -0.267 28.479 28.738 0.013 0.000 0.912 344 Q HN 0.618 nan 8.270 nan 0.000 0.436 345 E N 0.308 120.519 120.200 0.018 0.000 2.274 345 E HA -0.102 4.248 4.350 0.000 0.000 0.194 345 E C 1.755 178.289 176.600 -0.110 0.000 0.996 345 E CA 0.412 56.786 56.400 -0.042 0.000 0.840 345 E CB -0.097 29.581 29.700 -0.036 0.000 0.772 345 E HN 0.414 nan 8.360 nan 0.000 0.491 346 I N 1.572 122.083 120.570 -0.098 0.000 2.118 346 I HA -0.327 3.843 4.170 0.000 0.000 0.241 346 I C 2.322 178.328 176.117 -0.186 0.000 1.070 346 I CA 1.586 62.785 61.300 -0.169 0.000 1.327 346 I CB -0.241 37.673 38.000 -0.143 0.000 1.034 346 I HN 0.072 nan 8.210 nan 0.000 0.405 347 D N 0.641 120.970 120.400 -0.118 0.000 2.104 347 D HA -0.186 4.454 4.640 0.000 0.000 0.194 347 D C 2.156 178.386 176.300 -0.117 0.000 0.994 347 D CA 1.607 55.541 54.000 -0.110 0.000 0.830 347 D CB -0.007 40.760 40.800 -0.055 0.000 0.959 347 D HN 0.324 nan 8.370 nan 0.000 0.452 348 A N -0.007 122.751 122.820 -0.103 0.000 1.908 348 A HA -0.158 4.162 4.320 0.000 0.000 0.218 348 A C 2.409 179.912 177.584 -0.134 0.000 1.181 348 A CA 1.363 53.341 52.037 -0.100 0.000 0.627 348 A CB -0.767 18.180 19.000 -0.088 0.000 0.818 348 A HN 0.389 nan 8.150 nan 0.000 0.445 349 I N -0.919 119.539 120.570 -0.188 0.000 2.193 349 I HA -0.183 3.987 4.170 0.000 0.000 0.240 349 I C 2.184 178.175 176.117 -0.209 0.000 1.084 349 I CA 1.186 62.355 61.300 -0.219 0.000 1.365 349 I CB -0.215 37.607 38.000 -0.296 0.000 1.064 349 I HN 0.244 nan 8.210 nan 0.000 0.410 350 L N -0.370 120.676 121.223 -0.295 0.000 2.416 350 L HA 0.235 4.575 4.340 0.000 0.000 0.216 350 L C 1.767 178.471 176.870 -0.276 0.000 1.098 350 L CA 0.747 55.343 54.840 -0.407 0.000 0.840 350 L CB -0.193 41.332 42.059 -0.890 0.000 0.981 350 L HN 0.521 nan 8.230 nan 0.000 0.462 351 G N -0.138 108.553 108.800 -0.182 0.000 2.225 351 G HA2 -0.327 3.633 3.960 0.000 0.000 0.254 351 G HA3 -0.327 3.633 3.960 0.000 0.000 0.254 351 G C 0.166 175.093 174.900 0.046 0.000 0.988 351 G CA 0.455 45.538 45.100 -0.029 0.000 0.625 351 G HN 0.449 nan 8.290 nan 0.000 0.527 352 Y N -1.379 118.886 120.300 -0.058 0.000 2.790 352 Y HA 0.890 5.440 4.550 -0.000 0.000 0.323 352 Y C -0.309 175.525 175.900 -0.110 0.000 1.230 352 Y CA -1.120 56.907 58.100 -0.122 0.000 1.121 352 Y CB 1.368 39.715 38.460 -0.188 0.000 1.328 352 Y HN 0.246 nan 8.280 nan 0.000 0.514 353 E N 0.638 120.821 120.200 -0.029 0.000 2.397 353 E HA 0.175 4.525 4.350 0.000 0.000 0.293 353 E C -2.457 174.092 176.600 -0.085 0.000 0.930 353 E CA -0.501 55.909 56.400 0.017 0.000 0.793 353 E CB 1.165 30.876 29.700 0.019 0.000 1.259 353 E HN 0.912 nan 8.360 nan 0.000 0.406 354 Y N 2.830 123.284 120.300 0.257 0.000 2.685 354 Y HA 0.470 5.020 4.550 0.000 0.000 0.339 354 Y C 0.900 176.822 175.900 0.037 0.000 0.961 354 Y CA 0.286 58.383 58.100 -0.005 0.000 1.330 354 Y CB 1.176 39.431 38.460 -0.341 0.000 1.269 354 Y HN 0.830 nan 8.280 nan 0.000 0.566 355 G N 1.616 110.566 108.800 0.250 0.000 2.712 355 G HA2 -0.183 3.777 3.960 0.000 0.000 0.683 355 G HA3 -0.183 3.777 3.960 0.000 0.000 0.683 355 G C -2.338 172.729 174.900 0.278 0.000 1.320 355 G CA -0.758 44.475 45.100 0.221 0.000 0.847 355 G HN 0.129 nan 8.290 nan 0.000 0.553 356 P HA 0.306 nan 4.420 nan 0.000 0.255 356 P C 0.200 177.605 177.300 0.175 0.000 1.248 356 P CA 0.376 63.575 63.100 0.165 0.000 0.807 356 P CB 0.572 32.340 31.700 0.113 0.000 1.150 357 V N 0.295 120.352 119.914 0.239 0.000 2.588 357 V HA 0.485 4.605 4.120 0.000 0.000 0.304 357 V C 1.264 177.537 176.094 0.299 0.000 1.042 357 V CA -0.264 62.155 62.300 0.198 0.000 0.877 357 V CB 1.694 33.600 31.823 0.139 0.000 0.996 357 V HN -0.066 nan 8.190 nan 0.000 0.425 358 A N 4.725 127.690 122.820 0.242 0.000 1.855 358 A HA 0.219 4.539 4.320 0.000 0.000 0.213 358 A C 0.678 178.393 177.584 0.217 0.000 1.195 358 A CA 1.000 53.215 52.037 0.298 0.000 0.610 358 A CB 0.114 19.229 19.000 0.191 0.000 0.837 358 A HN 0.638 nan 8.150 nan 0.000 0.444 359 V N 0.852 120.846 119.914 0.134 0.000 2.444 359 V HA 0.298 4.418 4.120 0.000 0.000 0.294 359 V C -0.577 175.571 176.094 0.090 0.000 1.022 359 V CA -0.785 61.573 62.300 0.097 0.000 0.850 359 V CB 1.381 33.231 31.823 0.045 0.000 0.992 359 V HN 0.568 nan 8.190 nan 0.000 0.426 360 H N 5.057 124.141 119.070 0.024 0.000 2.525 360 H HA 0.286 4.842 4.556 -0.000 0.000 0.339 360 H C 1.286 176.609 175.328 -0.009 0.000 1.109 360 H CA -0.270 55.788 56.048 0.016 0.000 1.352 360 H CB 1.561 31.334 29.762 0.019 0.000 1.461 360 H HN 0.769 nan 8.280 nan 0.000 0.533 361 R N 2.244 122.711 120.500 -0.054 0.000 2.148 361 R HA -0.080 4.260 4.340 0.000 0.000 0.227 361 R C 0.123 176.488 176.300 0.109 0.000 1.103 361 R CA 1.442 57.545 56.100 0.005 0.000 0.983 361 R CB 0.088 30.341 30.300 -0.078 0.000 0.874 361 R HN 0.395 nan 8.270 nan 0.000 0.451 362 D N 1.167 121.765 120.400 0.331 0.000 2.378 362 D HA -0.046 4.594 4.640 0.000 0.000 0.227 362 D C -0.102 176.225 176.300 0.045 0.000 1.012 362 D CA 0.807 54.897 54.000 0.149 0.000 0.905 362 D CB 0.118 40.978 40.800 0.100 0.000 0.895 362 D HN 0.351 nan 8.370 nan 0.000 0.532 363 D N -0.024 120.406 120.400 0.050 0.000 2.720 363 D HA 0.135 4.775 4.640 0.000 0.000 0.285 363 D C 0.040 176.278 176.300 -0.103 0.000 1.359 363 D CA -0.108 53.874 54.000 -0.030 0.000 0.818 363 D CB 0.807 41.618 40.800 0.018 0.000 1.108 363 D HN 0.153 nan 8.370 nan 0.000 0.474 364 M N 1.102 120.634 119.600 -0.112 0.000 2.393 364 M HA 0.442 4.922 4.480 0.000 0.000 0.299 364 M C -1.740 174.437 176.300 -0.204 0.000 1.103 364 M CA -0.570 54.647 55.300 -0.138 0.000 0.910 364 M CB 2.591 35.147 32.600 -0.073 0.000 1.659 364 M HN -0.229 nan 8.290 nan 0.000 0.445 365 I N 2.657 123.070 120.570 -0.261 0.000 2.389 365 I HA 0.284 4.454 4.170 0.000 0.000 0.288 365 I C 0.246 176.236 176.117 -0.211 0.000 0.999 365 I CA -0.453 60.654 61.300 -0.323 0.000 1.129 365 I CB 2.193 39.833 38.000 -0.601 0.000 1.288 365 I HN 0.628 nan 8.210 nan 0.000 0.444 366 T N 5.292 119.759 114.554 -0.147 0.000 2.788 366 T HA 0.566 4.916 4.350 0.000 0.000 0.280 366 T C 0.064 174.719 174.700 -0.075 0.000 0.984 366 T CA 0.162 62.210 62.100 -0.087 0.000 0.972 366 T CB 0.550 69.385 68.868 -0.056 0.000 1.039 366 T HN 0.689 nan 8.240 nan 0.000 0.530 367 R N 0.000 120.471 120.500 -0.048 0.000 2.786 367 R HA 0.000 4.340 4.340 0.000 0.000 0.208 367 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 367 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 367 R HN 0.000 nan 8.270 nan 0.000 0.535