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 1o96_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKILVAVKQT AALEEDFEIR XDGMDVDEDF MMYDLNEWDD FSLEEAMKIK DATA SEQUENCE ESSDTDVEVV VVSVGPDRVD ESLRKCLAKG ADRAVRVWDD AAEGSDAIVV DATA SEQUENCE GRILTEVIKK EAPDMVFAGV QSSDQAYAST GISVASYLNW PHAAVVADLQ DATA SEQUENCE YKPGDNKAVI RRELEGGMLQ EVEINCPAVL TIQLGINKPR YASLRGIKQA DATA SEQUENCE ATKPIEEVSL ADIGLSANDV GAAQSMSRVR RMYIPEKGRA TMIEGTISEQ DATA SEQUENCE AAKIIQIINE F 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.625 32.600 0.041 0.000 1.302 2 K N 3.942 124.363 120.400 0.035 0.000 2.589 2 K HA 0.549 4.869 4.320 0.000 0.000 0.253 2 K C -2.096 174.493 176.600 -0.019 0.000 0.974 2 K CA -0.423 55.870 56.287 0.011 0.000 0.835 2 K CB 1.583 34.091 32.500 0.014 0.000 1.272 2 K HN 0.727 nan 8.250 nan 0.000 0.444 3 I N 4.853 125.375 120.570 -0.080 0.000 2.385 3 I HA 0.383 4.553 4.170 0.000 0.000 0.294 3 I C -0.282 175.728 176.117 -0.177 0.000 0.988 3 I CA -1.047 60.126 61.300 -0.213 0.000 1.265 3 I CB 1.520 39.300 38.000 -0.367 0.000 1.388 3 I HN 0.475 nan 8.210 nan 0.000 0.480 4 L N 7.152 128.266 121.223 -0.182 0.000 2.333 4 L HA 0.660 5.000 4.340 0.000 0.000 0.280 4 L C -1.208 175.588 176.870 -0.125 0.000 1.004 4 L CA -0.597 54.178 54.840 -0.108 0.000 0.820 4 L CB 1.656 43.684 42.059 -0.052 0.000 1.247 4 L HN 0.328 nan 8.230 nan 0.000 0.416 5 V N 4.560 124.434 119.914 -0.066 0.000 2.448 5 V HA 0.607 4.727 4.120 0.000 0.000 0.295 5 V C 0.256 176.368 176.094 0.030 0.000 1.025 5 V CA -0.567 61.736 62.300 0.005 0.000 0.859 5 V CB 1.636 33.481 31.823 0.038 0.000 0.988 5 V HN 0.875 nan 8.190 nan 0.000 0.431 6 A N 5.033 127.886 122.820 0.055 0.000 2.320 6 A HA 0.746 5.066 4.320 0.000 0.000 0.287 6 A C -0.268 177.353 177.584 0.061 0.000 1.181 6 A CA -0.327 51.736 52.037 0.043 0.000 0.831 6 A CB 0.771 19.794 19.000 0.039 0.000 1.102 6 A HN 1.467 nan 8.150 nan 0.000 0.513 7 V N 0.824 120.764 119.914 0.044 0.000 2.638 7 V HA 0.762 4.882 4.120 0.000 0.000 0.306 7 V C -0.580 175.533 176.094 0.031 0.000 1.052 7 V CA -0.867 61.463 62.300 0.049 0.000 0.885 7 V CB 1.447 33.293 31.823 0.038 0.000 0.999 7 V HN 0.987 nan 8.190 nan 0.000 0.424 8 K N 3.504 123.929 120.400 0.040 0.000 2.208 8 K HA 0.569 4.889 4.320 0.000 0.000 0.247 8 K C -0.793 175.814 176.600 0.012 0.000 0.953 8 K CA -0.721 55.578 56.287 0.020 0.000 0.837 8 K CB 2.230 34.750 32.500 0.034 0.000 1.131 8 K HN 0.948 nan 8.250 nan 0.000 0.431 9 Q N 2.577 122.361 119.800 -0.026 0.000 2.348 9 Q HA 0.219 4.559 4.340 0.000 0.000 0.265 9 Q C -1.226 174.776 176.000 0.003 0.000 0.998 9 Q CA -0.644 55.145 55.803 -0.022 0.000 0.831 9 Q CB 1.333 30.018 28.738 -0.089 0.000 1.251 9 Q HN 0.770 nan 8.270 nan 0.000 0.456 10 T N 0.253 114.845 114.554 0.064 0.000 2.943 10 T HA 0.824 5.174 4.350 0.000 0.000 0.284 10 T C -0.274 174.522 174.700 0.160 0.000 1.015 10 T CA -0.859 61.290 62.100 0.082 0.000 1.042 10 T CB 1.749 70.660 68.868 0.072 0.000 1.055 10 T HN 0.558 nan 8.240 nan 0.000 0.500 11 A N 0.940 123.850 122.820 0.149 0.000 2.304 11 A HA 0.849 5.169 4.320 0.000 0.000 0.323 11 A C 0.127 177.706 177.584 -0.009 0.000 1.195 11 A CA -0.783 51.333 52.037 0.132 0.000 0.826 11 A CB 0.483 19.593 19.000 0.184 0.000 1.184 11 A HN 1.368 nan 8.150 nan 0.000 0.496 12 A N 2.012 124.795 122.820 -0.063 0.000 2.346 12 A HA 0.845 5.165 4.320 0.000 0.000 0.313 12 A C -0.712 176.799 177.584 -0.122 0.000 1.140 12 A CA -0.622 51.363 52.037 -0.086 0.000 0.826 12 A CB 0.868 19.837 19.000 -0.051 0.000 1.332 12 A HN 0.830 nan 8.150 nan 0.000 0.457 13 L N 0.859 121.997 121.223 -0.143 0.000 2.329 13 L HA 0.413 4.753 4.340 0.000 0.000 0.279 13 L C 0.130 177.008 176.870 0.013 0.000 1.014 13 L CA -0.523 54.228 54.840 -0.148 0.000 0.814 13 L CB 1.581 43.321 42.059 -0.532 0.000 1.257 13 L HN 0.789 nan 8.230 nan 0.000 0.424 14 E N 1.135 121.420 120.200 0.141 0.000 2.408 14 E HA 0.214 4.564 4.350 0.000 0.000 0.259 14 E C 0.201 176.955 176.600 0.258 0.000 1.110 14 E CA -0.075 56.438 56.400 0.189 0.000 0.929 14 E CB 0.591 30.445 29.700 0.256 0.000 0.971 14 E HN 0.674 nan 8.360 nan 0.000 0.438 15 E N 2.367 122.678 120.200 0.186 0.000 2.414 15 E HA -0.046 4.304 4.350 0.000 0.000 0.263 15 E C -0.060 176.611 176.600 0.119 0.000 1.000 15 E CA 0.073 56.573 56.400 0.167 0.000 0.914 15 E CB -0.094 29.658 29.700 0.088 0.000 0.948 15 E HN 0.593 nan 8.360 nan 0.000 0.444 16 D N 0.166 120.537 120.400 -0.047 0.000 2.778 16 D HA -0.145 4.496 4.640 0.000 0.000 0.246 16 D C -0.229 175.836 176.300 -0.391 0.000 1.107 16 D CA 1.159 55.011 54.000 -0.246 0.000 0.732 16 D CB -1.946 38.819 40.800 -0.059 0.000 1.055 16 D HN 0.572 nan 8.370 nan 0.000 0.429 17 F N -0.106 119.529 119.950 -0.524 0.000 2.380 17 F HA 0.731 5.258 4.527 0.000 0.000 0.319 17 F C 0.652 175.931 175.800 -0.869 0.000 1.113 17 F CA -0.707 56.566 58.000 -1.212 0.000 1.056 17 F CB 0.798 39.509 39.000 -0.482 0.000 1.289 17 F HN -0.142 nan 8.300 nan 0.000 0.515 18 E N 0.532 120.304 120.200 -0.714 0.000 2.429 18 E HA 0.442 4.792 4.350 0.000 0.000 0.276 18 E C -1.137 175.438 176.600 -0.042 0.000 0.953 18 E CA -1.076 55.138 56.400 -0.310 0.000 0.787 18 E CB 2.238 31.792 29.700 -0.245 0.000 1.307 18 E HN 0.383 nan 8.360 nan 0.000 0.458 19 I N 1.604 122.178 120.570 0.006 0.000 2.696 19 I HA 0.164 4.334 4.170 0.000 0.000 0.284 19 I C 1.125 177.279 176.117 0.062 0.000 1.129 19 I CA -0.206 61.133 61.300 0.065 0.000 1.410 19 I CB -0.108 37.934 38.000 0.071 0.000 1.399 19 I HN 0.489 nan 8.210 nan 0.000 0.579 23 G N -1.358 107.475 108.800 0.055 0.000 2.189 23 G HA2 0.137 4.097 3.960 0.000 0.000 0.267 23 G HA3 0.137 4.097 3.960 0.000 0.000 0.267 23 G C 1.200 176.144 174.900 0.074 0.000 0.975 23 G CA 2.063 47.201 45.100 0.063 0.000 0.644 23 G HN 2.352 nan 8.290 nan 0.000 0.537 24 M N -0.969 118.672 119.600 0.068 0.000 2.496 24 M HA 0.656 5.136 4.480 0.000 0.000 0.330 24 M C 0.234 176.574 176.300 0.067 0.000 1.133 24 M CA 1.254 56.595 55.300 0.067 0.000 0.964 24 M CB 0.029 32.664 32.600 0.058 0.000 1.401 24 M HN 0.560 nan 8.290 nan 0.000 0.520 25 D N -2.391 118.051 120.400 0.070 0.000 3.064 25 D HA 0.393 5.033 4.640 0.000 0.000 0.288 25 D C -1.760 174.586 176.300 0.076 0.000 1.140 25 D CA -0.069 53.970 54.000 0.065 0.000 0.725 25 D CB 0.960 41.800 40.800 0.067 0.000 1.295 25 D HN 0.079 nan 8.370 nan 0.000 0.448 26 V N 1.382 121.337 119.914 0.067 0.000 2.785 26 V HA 0.284 4.404 4.120 0.000 0.000 0.300 26 V C 0.242 176.413 176.094 0.129 0.000 1.062 26 V CA -0.452 61.904 62.300 0.094 0.000 1.029 26 V CB 1.497 33.339 31.823 0.031 0.000 1.024 26 V HN 0.544 nan 8.190 nan 0.000 0.477 27 D N 2.557 123.073 120.400 0.193 0.000 2.412 27 D HA -0.022 4.618 4.640 0.000 0.000 0.257 27 D C 1.188 177.665 176.300 0.294 0.000 1.217 27 D CA 0.320 54.483 54.000 0.271 0.000 0.897 27 D CB 0.905 41.955 40.800 0.417 0.000 1.132 27 D HN 0.598 nan 8.370 nan 0.000 0.493 28 E N 2.612 122.919 120.200 0.179 0.000 2.333 28 E HA -0.185 4.165 4.350 0.000 0.000 0.200 28 E C 0.567 177.210 176.600 0.071 0.000 1.010 28 E CA 0.795 57.272 56.400 0.129 0.000 0.841 28 E CB 0.328 30.099 29.700 0.117 0.000 0.757 28 E HN 0.590 nan 8.360 nan 0.000 0.508 29 D N -0.657 119.773 120.400 0.050 0.000 2.269 29 D HA -0.106 4.534 4.640 0.000 0.000 0.208 29 D C 0.871 176.988 176.300 -0.306 0.000 0.963 29 D CA 0.622 54.523 54.000 -0.165 0.000 0.864 29 D CB -0.111 40.509 40.800 -0.299 0.000 0.936 29 D HN 0.223 nan 8.370 nan 0.000 0.505 30 F N 0.159 120.102 119.950 -0.012 0.000 2.660 30 F HA 0.262 4.789 4.527 0.000 0.000 0.302 30 F C 0.928 176.672 175.800 -0.094 0.000 1.103 30 F CA 0.009 58.002 58.000 -0.013 0.000 1.340 30 F CB -0.116 38.931 39.000 0.079 0.000 1.048 30 F HN -0.296 nan 8.300 nan 0.000 0.551 31 M N 0.416 119.982 119.600 -0.057 0.000 2.472 31 M HA 0.520 5.000 4.480 0.000 0.000 0.331 31 M C -0.681 175.351 176.300 -0.446 0.000 1.170 31 M CA -0.266 54.887 55.300 -0.245 0.000 1.009 31 M CB 2.102 34.511 32.600 -0.318 0.000 1.672 31 M HN -0.076 nan 8.290 nan 0.000 0.453 32 M N 2.219 121.568 119.600 -0.418 0.000 2.190 32 M HA 0.455 4.935 4.480 0.000 0.000 0.312 32 M C -1.567 174.536 176.300 -0.329 0.000 0.990 32 M CA -0.392 54.693 55.300 -0.359 0.000 0.927 32 M CB 1.561 34.071 32.600 -0.151 0.000 1.571 32 M HN 0.510 nan 8.290 nan 0.000 0.427 33 Y N 0.600 120.889 120.300 -0.019 0.000 2.403 33 Y HA 0.653 5.203 4.550 0.000 0.000 0.323 33 Y C 0.222 176.111 175.900 -0.019 0.000 1.226 33 Y CA -0.387 57.698 58.100 -0.025 0.000 1.235 33 Y CB 1.220 39.657 38.460 -0.038 0.000 1.248 33 Y HN 0.567 nan 8.280 nan 0.000 0.489 34 D N -0.104 120.397 120.400 0.168 0.000 2.769 34 D HA 0.101 4.741 4.640 0.000 0.000 0.309 34 D C -2.047 174.288 176.300 0.059 0.000 1.315 34 D CA -0.697 53.352 54.000 0.083 0.000 0.780 34 D CB 1.534 42.369 40.800 0.058 0.000 1.312 34 D HN 0.330 nan 8.370 nan 0.000 0.437 35 L N 2.321 123.566 121.223 0.037 0.000 2.319 35 L HA 0.351 4.691 4.340 0.000 0.000 0.280 35 L C 0.159 177.062 176.870 0.055 0.000 1.099 35 L CA -0.164 54.695 54.840 0.032 0.000 0.828 35 L CB 0.112 42.176 42.059 0.008 0.000 1.150 35 L HN 0.435 nan 8.230 nan 0.000 0.442 36 N N 2.990 121.743 118.700 0.087 0.000 2.357 36 N HA -0.121 4.619 4.740 0.000 0.000 0.257 36 N C 0.988 176.613 175.510 0.192 0.000 1.250 36 N CA 0.765 53.908 53.050 0.155 0.000 0.862 36 N CB 0.494 39.089 38.487 0.178 0.000 1.066 36 N HN 0.784 nan 8.380 nan 0.000 0.468 37 E N 3.156 123.476 120.200 0.201 0.000 2.209 37 E HA -0.208 4.142 4.350 0.000 0.000 0.196 37 E C 0.622 177.284 176.600 0.103 0.000 0.993 37 E CA 1.004 57.440 56.400 0.059 0.000 0.819 37 E CB 0.002 29.635 29.700 -0.111 0.000 0.745 37 E HN 0.758 nan 8.360 nan 0.000 0.477 38 W N 1.020 122.422 121.300 0.171 0.000 2.436 38 W HA -0.112 4.548 4.660 0.000 0.000 0.284 38 W C 1.541 178.185 176.519 0.208 0.000 1.225 38 W CA 0.555 58.028 57.345 0.213 0.000 1.271 38 W CB -0.140 29.381 29.460 0.101 0.000 1.114 38 W HN 0.152 nan 8.180 nan 0.000 0.559 39 D N 0.285 120.879 120.400 0.323 0.000 2.144 39 D HA -0.167 4.473 4.640 0.000 0.000 0.200 39 D C 1.490 177.843 176.300 0.087 0.000 0.978 39 D CA 1.262 55.377 54.000 0.191 0.000 0.833 39 D CB -0.615 40.264 40.800 0.130 0.000 0.961 39 D HN 0.085 nan 8.370 nan 0.000 0.470 40 D N 0.192 120.578 120.400 -0.022 0.000 2.157 40 D HA -0.193 4.447 4.640 0.000 0.000 0.191 40 D C 2.035 178.136 176.300 -0.331 0.000 1.004 40 D CA 0.951 54.796 54.000 -0.258 0.000 0.854 40 D CB -0.425 40.090 40.800 -0.475 0.000 0.936 40 D HN 0.267 nan 8.370 nan 0.000 0.446 41 F N 0.847 120.783 119.950 -0.023 0.000 2.146 41 F HA -0.142 4.385 4.527 0.000 0.000 0.298 41 F C 2.816 178.640 175.800 0.040 0.000 1.096 41 F CA 1.243 59.234 58.000 -0.014 0.000 1.275 41 F CB -0.427 38.547 39.000 -0.042 0.000 1.008 41 F HN -0.049 nan 8.300 nan 0.000 0.480 42 S N 0.245 116.098 115.700 0.255 0.000 2.414 42 S HA -0.122 4.348 4.470 0.000 0.000 0.227 42 S C 1.932 176.695 174.600 0.272 0.000 1.022 42 S CA 0.836 59.188 58.200 0.253 0.000 0.958 42 S CB -0.658 62.707 63.200 0.276 0.000 0.797 42 S HN 0.344 nan 8.310 nan 0.000 0.493 43 L N 1.692 123.009 121.223 0.156 0.000 2.156 43 L HA 0.230 4.570 4.340 0.000 0.000 0.208 43 L C 2.302 179.218 176.870 0.078 0.000 1.095 43 L CA 2.046 56.951 54.840 0.108 0.000 0.770 43 L CB -0.782 41.301 42.059 0.041 0.000 0.914 43 L HN 0.292 nan 8.230 nan 0.000 0.439 44 E N -0.142 120.076 120.200 0.030 0.000 2.268 44 E HA -0.253 4.097 4.350 0.000 0.000 0.195 44 E C 2.026 178.685 176.600 0.099 0.000 0.995 44 E CA 1.085 57.499 56.400 0.023 0.000 0.836 44 E CB -0.018 29.655 29.700 -0.045 0.000 0.763 44 E HN 0.641 nan 8.360 nan 0.000 0.491 45 E N -0.342 119.959 120.200 0.168 0.000 2.112 45 E HA 0.036 4.386 4.350 0.000 0.000 0.190 45 E C 1.775 178.574 176.600 0.332 0.000 0.979 45 E CA 1.117 57.638 56.400 0.202 0.000 0.814 45 E CB -0.389 29.376 29.700 0.109 0.000 0.762 45 E HN 0.267 nan 8.360 nan 0.000 0.460 46 A N 1.049 124.121 122.820 0.421 0.000 1.865 46 A HA -0.223 4.097 4.320 0.000 0.000 0.217 46 A C 2.191 179.855 177.584 0.134 0.000 1.191 46 A CA 2.155 54.333 52.037 0.235 0.000 0.623 46 A CB -0.616 18.416 19.000 0.052 0.000 0.826 46 A HN 0.309 nan 8.150 nan 0.000 0.444 47 M N -0.687 118.973 119.600 0.100 0.000 2.202 47 M HA -0.147 4.333 4.480 0.000 0.000 0.262 47 M C 1.976 178.322 176.300 0.075 0.000 1.063 47 M CA 1.610 56.949 55.300 0.064 0.000 1.097 47 M CB -0.998 31.624 32.600 0.037 0.000 1.382 47 M HN 0.432 nan 8.290 nan 0.000 0.413 48 K N 0.166 120.626 120.400 0.100 0.000 2.103 48 K HA -0.009 4.311 4.320 0.000 0.000 0.204 48 K C 1.923 178.585 176.600 0.105 0.000 1.052 48 K CA 0.787 57.128 56.287 0.090 0.000 0.945 48 K CB -0.004 32.551 32.500 0.092 0.000 0.722 48 K HN 0.213 nan 8.250 nan 0.000 0.443 49 I N 1.568 122.226 120.570 0.148 0.000 2.142 49 I HA -0.336 3.834 4.170 0.000 0.000 0.240 49 I C 2.460 178.641 176.117 0.107 0.000 1.078 49 I CA 1.341 62.738 61.300 0.161 0.000 1.343 49 I CB -0.271 37.882 38.000 0.255 0.000 1.046 49 I HN 0.129 nan 8.210 nan 0.000 0.405 50 K N 1.272 121.723 120.400 0.086 0.000 2.127 50 K HA -0.270 4.050 4.320 0.000 0.000 0.208 50 K C 1.875 178.501 176.600 0.043 0.000 1.047 50 K CA 2.273 58.592 56.287 0.054 0.000 0.927 50 K CB -0.121 32.402 32.500 0.038 0.000 0.716 50 K HN 0.441 nan 8.250 nan 0.000 0.450 51 E N -0.233 119.995 120.200 0.046 0.000 2.452 51 E HA 0.107 4.457 4.350 0.000 0.000 0.197 51 E C 1.673 178.293 176.600 0.033 0.000 1.022 51 E CA 0.803 57.224 56.400 0.034 0.000 0.890 51 E CB -0.293 29.424 29.700 0.030 0.000 0.918 51 E HN 0.669 nan 8.360 nan 0.000 0.496 52 S N -0.227 115.498 115.700 0.041 0.000 2.548 52 S HA 0.364 4.834 4.470 0.000 0.000 0.215 52 S C 1.360 175.975 174.600 0.026 0.000 0.976 52 S CA 0.636 58.858 58.200 0.036 0.000 0.908 52 S CB 0.099 63.327 63.200 0.047 0.000 0.781 52 S HN 0.269 nan 8.310 nan 0.000 0.519 53 S N 0.518 116.233 115.700 0.026 0.000 2.462 53 S HA 0.490 4.960 4.470 0.000 0.000 0.294 53 S C 1.050 175.655 174.600 0.008 0.000 1.144 53 S CA 0.397 58.605 58.200 0.014 0.000 1.088 53 S CB 0.840 64.049 63.200 0.016 0.000 1.009 53 S HN 0.461 nan 8.310 nan 0.000 0.484 54 D N 2.482 122.883 120.400 0.001 0.000 2.190 54 D HA -0.056 4.584 4.640 0.000 0.000 0.200 54 D C 1.182 177.481 176.300 -0.001 0.000 0.992 54 D CA 1.985 55.984 54.000 -0.001 0.000 0.854 54 D CB -0.516 40.281 40.800 -0.006 0.000 0.936 54 D HN 0.670 nan 8.370 nan 0.000 0.462 55 T N -1.883 112.669 114.554 -0.003 0.000 2.892 55 T HA 0.386 4.736 4.350 0.000 0.000 0.280 55 T C -1.256 173.447 174.700 0.004 0.000 1.004 55 T CA -0.448 61.650 62.100 -0.002 0.000 0.950 55 T CB 1.722 70.585 68.868 -0.010 0.000 1.309 55 T HN 0.085 nan 8.240 nan 0.000 0.592 56 D N 1.103 121.505 120.400 0.005 0.000 2.280 56 D HA 0.505 5.145 4.640 0.000 0.000 0.236 56 D C -1.144 175.164 176.300 0.013 0.000 1.082 56 D CA -0.137 53.868 54.000 0.009 0.000 0.834 56 D CB 1.434 42.237 40.800 0.006 0.000 1.100 56 D HN 0.329 nan 8.370 nan 0.000 0.486 57 V N 3.492 123.415 119.914 0.016 0.000 2.709 57 V HA 0.312 4.432 4.120 0.000 0.000 0.308 57 V C -0.130 175.971 176.094 0.012 0.000 1.062 57 V CA -0.883 61.429 62.300 0.020 0.000 0.901 57 V CB 2.184 34.027 31.823 0.033 0.000 1.003 57 V HN 0.478 nan 8.190 nan 0.000 0.425 58 E N 2.942 123.145 120.200 0.006 0.000 2.171 58 E HA 0.627 4.977 4.350 0.000 0.000 0.271 58 E C -1.686 174.905 176.600 -0.014 0.000 0.916 58 E CA -0.497 55.902 56.400 -0.001 0.000 0.774 58 E CB 2.153 31.854 29.700 0.001 0.000 1.128 58 E HN 0.462 nan 8.360 nan 0.000 0.403 59 V N 5.259 125.163 119.914 -0.017 0.000 2.370 59 V HA 0.286 4.406 4.120 0.000 0.000 0.279 59 V C -0.406 175.672 176.094 -0.028 0.000 1.029 59 V CA -0.596 61.684 62.300 -0.033 0.000 0.870 59 V CB 1.477 33.286 31.823 -0.022 0.000 0.984 59 V HN 0.518 nan 8.190 nan 0.000 0.451 60 V N 7.688 127.580 119.914 -0.036 0.000 2.487 60 V HA 0.667 4.787 4.120 0.000 0.000 0.298 60 V C -0.250 175.829 176.094 -0.025 0.000 1.028 60 V CA -0.421 61.865 62.300 -0.024 0.000 0.860 60 V CB 2.125 33.938 31.823 -0.017 0.000 0.991 60 V HN 0.770 nan 8.190 nan 0.000 0.427 61 V N 5.589 125.495 119.914 -0.014 0.000 2.743 61 V HA 0.905 5.026 4.120 0.000 0.000 0.301 61 V C -0.440 175.651 176.094 -0.006 0.000 1.057 61 V CA -0.243 62.053 62.300 -0.007 0.000 1.006 61 V CB 1.461 33.283 31.823 -0.001 0.000 1.024 61 V HN 0.769 nan 8.190 nan 0.000 0.473 62 V N 2.592 122.505 119.914 -0.001 0.000 2.851 62 V HA 0.746 4.866 4.120 0.000 0.000 0.307 62 V C -0.304 175.793 176.094 0.005 0.000 1.129 62 V CA -0.125 62.175 62.300 -0.000 0.000 0.932 62 V CB 1.635 33.455 31.823 -0.004 0.000 1.024 62 V HN 1.222 nan 8.190 nan 0.000 0.426 63 S N 2.515 118.218 115.700 0.005 0.000 2.540 63 S HA 0.755 5.225 4.470 0.000 0.000 0.275 63 S C -1.229 173.382 174.600 0.019 0.000 1.123 63 S CA -0.432 57.770 58.200 0.003 0.000 0.907 63 S CB 1.991 65.180 63.200 -0.019 0.000 1.081 63 S HN 0.568 nan 8.310 nan 0.000 0.476 64 V N 4.129 124.069 119.914 0.042 0.000 2.318 64 V HA 0.823 4.943 4.120 0.000 0.000 0.271 64 V C 0.883 177.016 176.094 0.065 0.000 1.030 64 V CA 0.475 62.848 62.300 0.122 0.000 0.844 64 V CB 0.207 32.128 31.823 0.163 0.000 1.015 64 V HN 1.093 nan 8.190 nan 0.000 0.460 65 G N 6.208 114.978 108.800 -0.051 0.000 2.430 65 G HA2 0.586 4.546 3.960 0.000 0.000 0.300 65 G HA3 0.586 4.546 3.960 0.000 0.000 0.300 65 G C -3.443 170.820 174.900 -1.061 0.000 1.330 65 G CA -0.723 44.002 45.100 -0.626 0.000 0.813 65 G HN 0.407 nan 8.290 nan 0.000 0.487 66 P HA 0.220 nan 4.420 nan 0.000 0.297 66 P C 0.106 177.064 177.300 -0.569 0.000 1.303 66 P CA -0.053 62.237 63.100 -1.350 0.000 0.753 66 P CB 0.822 31.933 31.700 -0.981 0.000 1.281 67 D N -0.262 119.953 120.400 -0.308 0.000 2.347 67 D HA -0.139 4.501 4.640 0.000 0.000 0.215 67 D C 1.486 177.689 176.300 -0.162 0.000 0.976 67 D CA 0.547 54.447 54.000 -0.167 0.000 0.884 67 D CB -0.501 40.259 40.800 -0.068 0.000 0.915 67 D HN 0.428 nan 8.370 nan 0.000 0.526 68 R N 1.012 121.385 120.500 -0.213 0.000 2.261 68 R HA -0.095 4.245 4.340 0.000 0.000 0.236 68 R C 1.492 177.682 176.300 -0.183 0.000 1.141 68 R CA 1.014 56.998 56.100 -0.193 0.000 1.001 68 R CB -0.741 29.396 30.300 -0.272 0.000 0.866 68 R HN 0.079 nan 8.270 nan 0.000 0.468 69 V N 1.502 121.287 119.914 -0.215 0.000 3.217 69 V HA -0.105 4.015 4.120 0.000 0.000 0.264 69 V C 1.169 177.199 176.094 -0.106 0.000 1.135 69 V CA 1.479 63.671 62.300 -0.179 0.000 1.142 69 V CB -0.260 31.437 31.823 -0.209 0.000 0.754 69 V HN 0.230 nan 8.190 nan 0.000 0.484 70 D N 0.501 120.845 120.400 -0.092 0.000 2.182 70 D HA -0.218 4.422 4.640 0.000 0.000 0.201 70 D C 2.187 178.465 176.300 -0.037 0.000 0.986 70 D CA 1.494 55.461 54.000 -0.055 0.000 0.847 70 D CB -0.010 40.764 40.800 -0.043 0.000 0.942 70 D HN 0.640 nan 8.370 nan 0.000 0.467 71 E N -0.206 119.974 120.200 -0.034 0.000 2.150 71 E HA -0.101 4.249 4.350 0.000 0.000 0.193 71 E C 1.611 178.204 176.600 -0.013 0.000 0.985 71 E CA 0.949 57.340 56.400 -0.016 0.000 0.814 71 E CB 0.136 29.834 29.700 -0.004 0.000 0.752 71 E HN 0.039 nan 8.360 nan 0.000 0.466 72 S N 0.615 116.303 115.700 -0.021 0.000 2.406 72 S HA 0.051 4.521 4.470 0.000 0.000 0.224 72 S C 1.900 176.490 174.600 -0.018 0.000 1.030 72 S CA 0.170 58.361 58.200 -0.015 0.000 0.958 72 S CB -0.075 63.115 63.200 -0.017 0.000 0.811 72 S HN 0.268 nan 8.310 nan 0.000 0.489 73 L N 1.009 122.217 121.223 -0.024 0.000 1.997 73 L HA -0.215 4.125 4.340 0.000 0.000 0.216 73 L C 2.735 179.597 176.870 -0.014 0.000 1.074 73 L CA 1.616 56.444 54.840 -0.019 0.000 0.763 73 L CB -0.478 41.566 42.059 -0.023 0.000 0.890 73 L HN 0.247 nan 8.230 nan 0.000 0.434 74 R N 0.298 120.790 120.500 -0.014 0.000 2.083 74 R HA -0.186 4.154 4.340 0.000 0.000 0.237 74 R C 2.265 178.560 176.300 -0.008 0.000 1.137 74 R CA 1.559 57.654 56.100 -0.009 0.000 0.951 74 R CB -0.122 30.173 30.300 -0.008 0.000 0.851 74 R HN 0.134 nan 8.270 nan 0.000 0.434 75 K N -0.964 119.431 120.400 -0.009 0.000 2.211 75 K HA -0.140 4.180 4.320 0.000 0.000 0.204 75 K C 1.957 178.546 176.600 -0.018 0.000 1.047 75 K CA 1.419 57.700 56.287 -0.011 0.000 0.935 75 K CB -0.079 32.414 32.500 -0.011 0.000 0.728 75 K HN 0.247 nan 8.250 nan 0.000 0.452 76 C N -0.031 119.259 119.300 -0.017 0.000 2.518 76 C HA 0.038 4.498 4.460 0.000 0.000 0.279 76 C C 2.273 177.254 174.990 -0.015 0.000 1.279 76 C CA 0.128 59.135 59.018 -0.019 0.000 1.703 76 C CB -0.790 26.943 27.740 -0.013 0.000 2.072 76 C HN 0.438 nan 8.230 nan 0.000 0.487 77 L N 1.640 122.857 121.223 -0.011 0.000 1.991 77 L HA -0.308 4.032 4.340 0.000 0.000 0.221 77 L C 2.872 179.738 176.870 -0.007 0.000 1.079 77 L CA 2.179 57.014 54.840 -0.008 0.000 0.778 77 L CB -1.093 40.963 42.059 -0.006 0.000 0.893 77 L HN 0.400 nan 8.230 nan 0.000 0.437 78 A N -0.366 122.450 122.820 -0.007 0.000 1.908 78 A HA -0.204 4.116 4.320 0.000 0.000 0.218 78 A C 2.233 179.812 177.584 -0.007 0.000 1.181 78 A CA 1.633 53.668 52.037 -0.004 0.000 0.627 78 A CB -0.435 18.565 19.000 0.000 0.000 0.818 78 A HN 0.347 nan 8.150 nan 0.000 0.445 79 K N -1.430 118.959 120.400 -0.018 0.000 2.519 79 K HA -0.012 4.308 4.320 0.000 0.000 0.196 79 K C 1.233 177.821 176.600 -0.021 0.000 1.041 79 K CA 0.749 57.018 56.287 -0.030 0.000 0.954 79 K CB -0.177 32.291 32.500 -0.054 0.000 0.774 79 K HN 0.748 nan 8.250 nan 0.000 0.480 80 G N 0.192 108.985 108.800 -0.011 0.000 2.380 80 G HA2 -0.199 3.761 3.960 0.000 0.000 0.197 80 G HA3 -0.199 3.761 3.960 0.000 0.000 0.197 80 G C 0.234 175.132 174.900 -0.004 0.000 1.001 80 G CA -0.174 44.922 45.100 -0.006 0.000 0.668 80 G HN 0.442 nan 8.290 nan 0.000 0.483 81 A N 0.811 123.627 122.820 -0.007 0.000 2.561 81 A HA 0.436 4.756 4.320 0.000 0.000 0.234 81 A C 1.260 178.841 177.584 -0.005 0.000 1.055 81 A CA 1.182 53.215 52.037 -0.006 0.000 0.756 81 A CB 0.213 19.208 19.000 -0.008 0.000 0.986 81 A HN 0.231 nan 8.150 nan 0.000 0.505 82 D N 0.607 121.005 120.400 -0.005 0.000 2.183 82 D HA 0.020 4.660 4.640 0.000 0.000 0.203 82 D C 0.681 176.979 176.300 -0.004 0.000 0.969 82 D CA 1.308 55.306 54.000 -0.003 0.000 0.842 82 D CB 0.166 40.964 40.800 -0.003 0.000 0.957 82 D HN 0.558 nan 8.370 nan 0.000 0.484 83 R N -0.969 119.527 120.500 -0.005 0.000 2.643 83 R HA 0.645 4.985 4.340 0.000 0.000 0.269 83 R C -1.543 174.754 176.300 -0.006 0.000 1.037 83 R CA -0.547 55.550 56.100 -0.004 0.000 0.894 83 R CB 2.522 32.820 30.300 -0.004 0.000 1.238 83 R HN -0.051 nan 8.270 nan 0.000 0.459 84 A N 1.864 124.681 122.820 -0.005 0.000 2.386 84 A HA 0.778 5.098 4.320 0.000 0.000 0.311 84 A C -1.214 176.368 177.584 -0.003 0.000 1.068 84 A CA -0.592 51.442 52.037 -0.005 0.000 0.743 84 A CB 1.833 20.829 19.000 -0.007 0.000 1.258 84 A HN 0.314 nan 8.150 nan 0.000 0.429 85 V N 1.800 121.713 119.914 -0.002 0.000 2.709 85 V HA 0.600 4.720 4.120 0.000 0.000 0.308 85 V C -0.042 176.055 176.094 0.006 0.000 1.062 85 V CA -0.641 61.661 62.300 0.002 0.000 0.901 85 V CB 1.861 33.686 31.823 0.002 0.000 1.003 85 V HN 0.991 nan 8.190 nan 0.000 0.425 86 R N 2.876 123.383 120.500 0.012 0.000 2.514 86 R HA 0.834 5.174 4.340 0.000 0.000 0.301 86 R C -1.764 174.571 176.300 0.058 0.000 0.962 86 R CA -0.399 55.714 56.100 0.022 0.000 0.882 86 R CB 2.010 32.314 30.300 0.006 0.000 1.143 86 R HN 0.530 nan 8.270 nan 0.000 0.452 87 V N 4.811 124.781 119.914 0.093 0.000 2.495 87 V HA 0.610 4.730 4.120 0.000 0.000 0.298 87 V C -0.634 175.654 176.094 0.323 0.000 1.031 87 V CA -0.702 61.681 62.300 0.139 0.000 0.871 87 V CB 1.511 33.385 31.823 0.084 0.000 0.988 87 V HN 0.767 nan 8.190 nan 0.000 0.432 88 W N 3.119 124.400 121.300 -0.032 0.000 3.064 88 W HA 0.471 5.131 4.660 0.000 0.000 0.328 88 W C -2.328 174.175 176.519 -0.028 0.000 1.210 88 W CA -0.429 56.898 57.345 -0.031 0.000 1.178 88 W CB 2.039 31.480 29.460 -0.032 0.000 1.416 88 W HN 0.627 nan 8.180 nan 0.000 0.568 89 D N 1.271 121.046 120.400 -1.043 0.000 2.720 89 D HA 0.008 4.648 4.640 0.000 0.000 0.239 89 D C -0.061 175.603 176.300 -1.060 0.000 1.218 89 D CA -0.316 53.283 54.000 -0.669 0.000 0.748 89 D CB 1.932 42.470 40.800 -0.436 0.000 1.387 89 D HN 0.253 nan 8.370 nan 0.000 0.438 90 D N 1.061 121.171 120.400 -0.484 0.000 2.144 90 D HA -0.073 4.567 4.640 0.000 0.000 0.199 90 D C 1.883 177.971 176.300 -0.353 0.000 0.984 90 D CA 1.331 55.145 54.000 -0.310 0.000 0.834 90 D CB -0.071 40.674 40.800 -0.091 0.000 0.955 90 D HN 0.477 nan 8.370 nan 0.000 0.465 91 A N 1.098 123.714 122.820 -0.340 0.000 1.958 91 A HA -0.194 4.126 4.320 0.000 0.000 0.221 91 A C 2.210 179.599 177.584 -0.325 0.000 1.178 91 A CA 2.252 54.130 52.037 -0.264 0.000 0.642 91 A CB -0.675 18.190 19.000 -0.224 0.000 0.816 91 A HN 0.252 nan 8.150 nan 0.000 0.453 92 A N -0.486 121.969 122.820 -0.608 0.000 2.239 92 A HA 0.206 4.526 4.320 0.000 0.000 0.209 92 A C 0.897 178.274 177.584 -0.346 0.000 1.171 92 A CA 0.813 52.506 52.037 -0.574 0.000 0.768 92 A CB -0.438 18.061 19.000 -0.834 0.000 0.790 92 A HN 0.640 nan 8.150 nan 0.000 0.478 93 E N -0.557 119.516 120.200 -0.212 0.000 2.413 93 E HA 0.352 4.702 4.350 0.000 0.000 0.263 93 E C 1.149 177.834 176.600 0.142 0.000 1.015 93 E CA 0.898 57.431 56.400 0.222 0.000 0.916 93 E CB 0.017 29.827 29.700 0.184 0.000 0.947 93 E HN 0.772 nan 8.360 nan 0.000 0.440 94 G N 3.120 112.032 108.800 0.188 0.000 2.184 94 G HA2 -0.288 3.672 3.960 0.000 0.000 0.264 94 G HA3 -0.288 3.672 3.960 0.000 0.000 0.264 94 G C 0.054 175.012 174.900 0.096 0.000 0.975 94 G CA 0.311 45.483 45.100 0.119 0.000 0.642 94 G HN 0.587 nan 8.290 nan 0.000 0.536 95 S N 1.901 117.664 115.700 0.105 0.000 2.510 95 S HA 0.434 4.904 4.470 0.000 0.000 0.279 95 S C 0.774 175.414 174.600 0.068 0.000 1.284 95 S CA 0.148 58.385 58.200 0.062 0.000 1.059 95 S CB 1.190 64.426 63.200 0.060 0.000 0.901 95 S HN 0.702 nan 8.310 nan 0.000 0.491 96 D N 2.690 123.096 120.400 0.011 0.000 2.325 96 D HA 0.258 4.898 4.640 0.000 0.000 0.262 96 D C 1.228 177.474 176.300 -0.090 0.000 1.263 96 D CA -0.091 53.873 54.000 -0.061 0.000 1.020 96 D CB -0.023 40.674 40.800 -0.172 0.000 1.117 96 D HN 0.360 nan 8.370 nan 0.000 0.545 97 A N -0.909 121.745 122.820 -0.277 0.000 1.970 97 A HA 0.009 4.329 4.320 0.000 0.000 0.216 97 A C 2.306 179.829 177.584 -0.102 0.000 1.170 97 A CA 0.753 52.668 52.037 -0.203 0.000 0.645 97 A CB -0.686 18.063 19.000 -0.418 0.000 0.816 97 A HN 0.433 nan 8.150 nan 0.000 0.447 98 I N -0.313 120.189 120.570 -0.113 0.000 2.202 98 I HA -0.150 4.020 4.170 0.000 0.000 0.242 98 I C 2.388 178.550 176.117 0.075 0.000 1.091 98 I CA 1.010 62.307 61.300 -0.004 0.000 1.368 98 I CB -0.426 37.558 38.000 -0.027 0.000 1.058 98 I HN 0.114 nan 8.210 nan 0.000 0.410 99 V N -0.282 119.640 119.914 0.013 0.000 2.594 99 V HA -0.219 3.901 4.120 0.000 0.000 0.253 99 V C 2.370 178.455 176.094 -0.015 0.000 1.069 99 V CA 1.259 63.556 62.300 -0.004 0.000 1.082 99 V CB -0.507 31.305 31.823 -0.019 0.000 0.680 99 V HN 0.252 nan 8.190 nan 0.000 0.469 100 V N 0.651 120.572 119.914 0.012 0.000 2.719 100 V HA -0.036 4.084 4.120 0.000 0.000 0.252 100 V C 2.544 178.641 176.094 0.004 0.000 1.065 100 V CA 1.598 63.910 62.300 0.020 0.000 1.086 100 V CB -0.824 31.033 31.823 0.057 0.000 0.700 100 V HN 0.593 nan 8.190 nan 0.000 0.467 101 G N -0.089 108.734 108.800 0.039 0.000 2.476 101 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 101 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 101 G C 1.744 176.626 174.900 -0.030 0.000 1.164 101 G CA 0.743 45.899 45.100 0.093 0.000 0.768 101 G HN 0.281 nan 8.290 nan 0.000 0.560 102 R N 0.276 120.640 120.500 -0.226 0.000 2.097 102 R HA -0.076 4.264 4.340 0.000 0.000 0.236 102 R C 2.742 178.844 176.300 -0.329 0.000 1.135 102 R CA 1.707 57.439 56.100 -0.614 0.000 0.934 102 R CB -0.781 29.204 30.300 -0.526 0.000 0.846 102 R HN 0.470 nan 8.270 nan 0.000 0.431 103 I N 1.170 121.630 120.570 -0.183 0.000 2.151 103 I HA -0.340 3.830 4.170 0.000 0.000 0.243 103 I C 2.491 178.553 176.117 -0.093 0.000 1.080 103 I CA 1.253 62.484 61.300 -0.115 0.000 1.339 103 I CB -0.388 37.576 38.000 -0.059 0.000 1.039 103 I HN 0.182 nan 8.210 nan 0.000 0.409 104 L N 0.040 121.220 121.223 -0.071 0.000 2.137 104 L HA -0.267 4.073 4.340 0.000 0.000 0.213 104 L C 2.537 179.347 176.870 -0.100 0.000 1.085 104 L CA 1.717 56.519 54.840 -0.062 0.000 0.760 104 L CB -1.001 41.033 42.059 -0.042 0.000 0.893 104 L HN 0.360 nan 8.230 nan 0.000 0.434 105 T N -1.502 112.971 114.554 -0.136 0.000 2.896 105 T HA -0.084 4.266 4.350 0.000 0.000 0.263 105 T C 1.742 176.358 174.700 -0.139 0.000 1.050 105 T CA 0.658 62.664 62.100 -0.156 0.000 1.140 105 T CB 0.003 68.776 68.868 -0.159 0.000 0.877 105 T HN 0.257 nan 8.240 nan 0.000 0.457 106 E N 1.251 121.370 120.200 -0.136 0.000 2.058 106 E HA -0.090 4.261 4.350 0.000 0.000 0.194 106 E C 2.455 179.014 176.600 -0.068 0.000 0.997 106 E CA 0.807 57.148 56.400 -0.100 0.000 0.801 106 E CB -0.842 28.797 29.700 -0.103 0.000 0.746 106 E HN 0.324 nan 8.360 nan 0.000 0.450 107 V N 1.455 121.332 119.914 -0.062 0.000 2.407 107 V HA -0.217 3.903 4.120 0.000 0.000 0.248 107 V C 2.419 178.486 176.094 -0.045 0.000 1.055 107 V CA 1.341 63.616 62.300 -0.042 0.000 1.049 107 V CB -0.474 31.330 31.823 -0.031 0.000 0.662 107 V HN 0.183 nan 8.190 nan 0.000 0.455 108 I N -0.679 119.847 120.570 -0.074 0.000 2.394 108 I HA -0.199 3.971 4.170 0.000 0.000 0.251 108 I C 2.561 178.651 176.117 -0.045 0.000 1.136 108 I CA 1.383 62.632 61.300 -0.085 0.000 1.425 108 I CB -0.306 37.588 38.000 -0.176 0.000 1.079 108 I HN 0.247 nan 8.210 nan 0.000 0.425 109 K N 0.971 121.343 120.400 -0.046 0.000 2.025 109 K HA -0.167 4.153 4.320 0.000 0.000 0.207 109 K C 2.081 178.692 176.600 0.018 0.000 1.049 109 K CA 1.348 57.633 56.287 -0.004 0.000 0.933 109 K CB -0.021 32.468 32.500 -0.019 0.000 0.714 109 K HN 0.292 nan 8.250 nan 0.000 0.438 110 K N 0.567 120.968 120.400 0.002 0.000 2.097 110 K HA -0.108 4.212 4.320 0.000 0.000 0.205 110 K C 1.890 178.501 176.600 0.018 0.000 1.050 110 K CA 0.961 57.253 56.287 0.009 0.000 0.938 110 K CB 0.063 32.561 32.500 -0.002 0.000 0.718 110 K HN 0.105 nan 8.250 nan 0.000 0.442 111 E N 0.438 120.648 120.200 0.017 0.000 2.152 111 E HA -0.048 4.302 4.350 0.000 0.000 0.192 111 E C 0.523 177.155 176.600 0.053 0.000 0.983 111 E CA 0.692 57.108 56.400 0.026 0.000 0.818 111 E CB -0.101 29.608 29.700 0.014 0.000 0.758 111 E HN 0.298 nan 8.360 nan 0.000 0.467 112 A N 2.461 125.332 122.820 0.084 0.000 2.251 112 A HA -0.150 4.170 4.320 0.000 0.000 0.283 112 A C -2.086 175.583 177.584 0.141 0.000 1.415 112 A CA 0.531 52.650 52.037 0.137 0.000 0.742 112 A CB -1.659 17.400 19.000 0.098 0.000 1.151 112 A HN 0.125 nan 8.150 nan 0.000 0.354 113 P HA 0.478 nan 4.420 nan 0.000 0.297 113 P C 0.096 177.503 177.300 0.178 0.000 1.307 113 P CA -0.214 62.976 63.100 0.150 0.000 0.773 113 P CB 0.844 32.617 31.700 0.122 0.000 1.265 114 D N -1.440 119.022 120.400 0.103 0.000 2.423 114 D HA 0.167 4.807 4.640 0.000 0.000 0.208 114 D C 0.330 176.655 176.300 0.041 0.000 1.068 114 D CA 0.962 54.994 54.000 0.054 0.000 0.860 114 D CB 0.397 41.249 40.800 0.088 0.000 0.992 114 D HN 0.183 nan 8.370 nan 0.000 0.504 115 M N 0.815 120.456 119.600 0.067 0.000 2.421 115 M HA 0.306 4.786 4.480 0.000 0.000 0.287 115 M C -1.224 175.104 176.300 0.047 0.000 1.183 115 M CA -0.853 54.473 55.300 0.042 0.000 0.916 115 M CB 2.890 35.383 32.600 -0.178 0.000 1.701 115 M HN -0.425 nan 8.290 nan 0.000 0.470 116 V N 4.028 124.070 119.914 0.212 0.000 2.407 116 V HA 0.557 4.677 4.120 0.000 0.000 0.291 116 V C -1.120 175.178 176.094 0.340 0.000 1.018 116 V CA -0.537 61.833 62.300 0.117 0.000 0.842 116 V CB 1.584 33.456 31.823 0.083 0.000 0.996 116 V HN 0.587 nan 8.190 nan 0.000 0.426 117 F N 3.410 123.386 119.950 0.044 0.000 2.420 117 F HA 0.864 5.391 4.527 -0.000 0.000 0.342 117 F C 0.550 176.374 175.800 0.041 0.000 1.113 117 F CA -1.396 56.630 58.000 0.043 0.000 1.059 117 F CB 1.410 40.438 39.000 0.047 0.000 1.128 117 F HN 0.540 nan 8.300 nan 0.000 0.475 118 A N 1.368 124.332 122.820 0.241 0.000 2.389 118 A HA 0.909 5.229 4.320 0.000 0.000 0.293 118 A C 0.028 177.696 177.584 0.139 0.000 1.186 118 A CA -0.376 51.750 52.037 0.149 0.000 0.828 118 A CB 0.896 19.946 19.000 0.083 0.000 1.369 118 A HN 0.859 nan 8.150 nan 0.000 0.446 119 G N -1.419 107.452 108.800 0.119 0.000 2.477 119 G HA2 0.454 4.414 3.960 0.000 0.000 0.304 119 G HA3 0.454 4.414 3.960 0.000 0.000 0.304 119 G C 0.781 175.641 174.900 -0.066 0.000 1.175 119 G CA 0.056 45.239 45.100 0.138 0.000 0.907 119 G HN 0.696 nan 8.290 nan 0.000 0.509 120 V N 0.172 119.977 119.914 -0.181 0.000 2.252 120 V HA -0.094 4.026 4.120 0.000 0.000 0.249 120 V C 1.341 177.138 176.094 -0.496 0.000 1.056 120 V CA 2.637 64.737 62.300 -0.334 0.000 1.022 120 V CB -0.847 30.790 31.823 -0.310 0.000 0.641 120 V HN 0.896 nan 8.190 nan 0.000 0.445 121 Q N -1.076 118.163 119.800 -0.935 0.000 2.648 121 Q HA 0.490 4.830 4.340 0.000 0.000 0.300 121 Q C -1.087 174.537 176.000 -0.626 0.000 0.954 121 Q CA -0.577 54.814 55.803 -0.686 0.000 0.757 121 Q CB 2.007 30.338 28.738 -0.677 0.000 1.482 121 Q HN 0.277 nan 8.270 nan 0.000 0.437 122 S N 0.078 115.590 115.700 -0.313 0.000 2.616 122 S HA 0.263 4.733 4.470 0.000 0.000 0.277 122 S C 0.902 175.438 174.600 -0.107 0.000 1.234 122 S CA -0.084 58.035 58.200 -0.134 0.000 1.028 122 S CB 1.437 64.600 63.200 -0.061 0.000 0.988 122 S HN 0.824 nan 8.310 nan 0.000 0.522 123 S N 0.832 116.611 115.700 0.132 0.000 2.423 123 S HA -0.180 4.290 4.470 0.000 0.000 0.231 123 S C 1.066 175.680 174.600 0.024 0.000 1.014 123 S CA 1.179 59.484 58.200 0.175 0.000 0.965 123 S CB -0.852 62.497 63.200 0.249 0.000 0.785 123 S HN 0.868 nan 8.310 nan 0.000 0.495 124 D N 1.571 121.953 120.400 -0.029 0.000 2.128 124 D HA -0.066 4.574 4.640 0.000 0.000 0.213 124 D C 1.957 178.152 176.300 -0.175 0.000 0.983 124 D CA 0.921 54.869 54.000 -0.087 0.000 0.889 124 D CB -0.911 39.846 40.800 -0.071 0.000 1.018 124 D HN 0.186 nan 8.370 nan 0.000 0.448 125 Q N 0.165 119.791 119.800 -0.291 0.000 2.170 125 Q HA 0.194 4.534 4.340 0.000 0.000 0.203 125 Q C 0.831 176.529 176.000 -0.502 0.000 0.976 125 Q CA 1.292 56.755 55.803 -0.567 0.000 0.858 125 Q CB -0.838 27.263 28.738 -1.062 0.000 0.907 125 Q HN 0.538 nan 8.270 nan 0.000 0.433 126 A N -0.530 122.096 122.820 -0.323 0.000 2.560 126 A HA -0.276 4.044 4.320 0.000 0.000 0.299 126 A C 0.424 177.924 177.584 -0.141 0.000 1.484 126 A CA 1.089 52.989 52.037 -0.227 0.000 0.749 126 A CB -2.147 16.755 19.000 -0.164 0.000 1.072 126 A HN 0.586 nan 8.150 nan 0.000 0.426 127 Y N -0.506 119.727 120.300 -0.111 0.000 2.397 127 Y HA 0.252 4.802 4.550 0.000 0.000 0.292 127 Y C 1.936 177.775 175.900 -0.101 0.000 1.115 127 Y CA 0.745 58.794 58.100 -0.085 0.000 1.208 127 Y CB 0.166 38.587 38.460 -0.066 0.000 1.046 127 Y HN 1.511 nan 8.280 nan 0.000 0.552 128 A N 0.191 123.025 122.820 0.024 0.000 2.791 128 A HA -0.244 4.076 4.320 0.000 0.000 0.292 128 A C 1.038 178.604 177.584 -0.030 0.000 1.487 128 A CA 1.040 53.039 52.037 -0.063 0.000 0.760 128 A CB -1.919 17.030 19.000 -0.085 0.000 1.031 128 A HN 0.433 nan 8.150 nan 0.000 0.503 129 S N -2.025 113.671 115.700 -0.006 0.000 3.472 129 S HA 0.043 4.513 4.470 0.000 0.000 0.247 129 S C 1.815 176.386 174.600 -0.048 0.000 1.084 129 S CA 0.779 58.953 58.200 -0.042 0.000 0.795 129 S CB -0.333 62.824 63.200 -0.073 0.000 0.892 129 S HN 0.845 nan 8.310 nan 0.000 0.513 130 T N 2.639 117.181 114.554 -0.020 0.000 2.602 130 T HA -0.235 4.115 4.350 0.000 0.000 0.264 130 T C 1.916 176.602 174.700 -0.023 0.000 1.085 130 T CA 2.085 64.179 62.100 -0.010 0.000 1.164 130 T CB -1.186 67.697 68.868 0.025 0.000 0.860 130 T HN 0.555 nan 8.240 nan 0.000 0.442 131 G N 1.024 109.810 108.800 -0.023 0.000 2.402 131 G HA2 -0.107 3.853 3.960 0.000 0.000 0.216 131 G HA3 -0.107 3.853 3.960 0.000 0.000 0.216 131 G C 1.451 176.315 174.900 -0.060 0.000 1.162 131 G CA 0.472 45.559 45.100 -0.021 0.000 0.777 131 G HN 0.379 nan 8.290 nan 0.000 0.539 132 I N 1.377 121.896 120.570 -0.085 0.000 2.252 132 I HA -0.099 4.071 4.170 0.000 0.000 0.245 132 I C 2.954 178.941 176.117 -0.217 0.000 1.102 132 I CA 1.350 62.546 61.300 -0.173 0.000 1.385 132 I CB -1.094 36.820 38.000 -0.144 0.000 1.064 132 I HN 0.255 nan 8.210 nan 0.000 0.414 133 S N 0.646 116.253 115.700 -0.155 0.000 2.392 133 S HA -0.184 4.286 4.470 0.000 0.000 0.232 133 S C 2.240 176.776 174.600 -0.107 0.000 1.041 133 S CA 1.851 59.951 58.200 -0.165 0.000 1.026 133 S CB -0.344 62.805 63.200 -0.085 0.000 0.845 133 S HN 0.235 nan 8.310 nan 0.000 0.465 134 V N 2.106 121.988 119.914 -0.053 0.000 2.295 134 V HA -0.159 3.961 4.120 0.000 0.000 0.246 134 V C 2.919 178.934 176.094 -0.132 0.000 1.049 134 V CA 1.786 64.063 62.300 -0.039 0.000 1.024 134 V CB -1.521 30.260 31.823 -0.070 0.000 0.648 134 V HN 0.657 nan 8.190 nan 0.000 0.447 135 A N -0.302 122.410 122.820 -0.180 0.000 1.997 135 A HA -0.300 4.020 4.320 0.000 0.000 0.221 135 A C 2.543 180.012 177.584 -0.191 0.000 1.172 135 A CA 2.684 54.605 52.037 -0.194 0.000 0.645 135 A CB -0.630 18.160 19.000 -0.350 0.000 0.813 135 A HN 0.608 nan 8.150 nan 0.000 0.454 136 S N -2.317 113.233 115.700 -0.249 0.000 2.441 136 S HA -0.007 4.463 4.470 0.000 0.000 0.224 136 S C 1.832 176.317 174.600 -0.192 0.000 1.043 136 S CA 0.657 58.708 58.200 -0.247 0.000 0.948 136 S CB -0.568 62.426 63.200 -0.342 0.000 0.810 136 S HN 0.606 nan 8.310 nan 0.000 0.504 137 Y N 1.289 121.521 120.300 -0.114 0.000 2.421 137 Y HA 0.150 4.700 4.550 0.000 0.000 0.292 137 Y C 1.919 177.748 175.900 -0.117 0.000 1.136 137 Y CA 0.693 58.732 58.100 -0.101 0.000 1.255 137 Y CB -0.065 38.328 38.460 -0.113 0.000 0.991 137 Y HN 0.257 nan 8.280 nan 0.000 0.552 138 L N -0.491 120.709 121.223 -0.039 0.000 2.446 138 L HA -0.036 4.304 4.340 0.000 0.000 0.219 138 L C 0.733 177.629 176.870 0.042 0.000 1.116 138 L CA 0.332 55.074 54.840 -0.163 0.000 0.844 138 L CB -0.283 41.325 42.059 -0.752 0.000 0.970 138 L HN 0.229 nan 8.230 nan 0.000 0.457 139 N N -0.611 118.135 118.700 0.076 0.000 2.740 139 N HA -0.216 4.524 4.740 0.000 0.000 0.248 139 N C -1.074 174.670 175.510 0.391 0.000 1.062 139 N CA 0.295 53.454 53.050 0.181 0.000 0.704 139 N CB -0.855 37.727 38.487 0.158 0.000 0.968 139 N HN 0.172 nan 8.380 nan 0.000 0.547 140 W N 0.109 121.460 121.300 0.084 0.000 2.436 140 W HA 0.504 5.164 4.660 -0.000 0.000 0.347 140 W C -1.611 175.015 176.519 0.178 0.000 1.136 140 W CA -2.154 55.252 57.345 0.102 0.000 1.286 140 W CB -0.666 28.846 29.460 0.086 0.000 1.253 140 W HN 0.035 nan 8.180 nan 0.000 0.617 141 P HA -0.032 nan 4.420 nan 0.000 0.265 141 P C -0.401 177.067 177.300 0.279 0.000 1.187 141 P CA 0.966 64.178 63.100 0.187 0.000 0.766 141 P CB 0.329 32.077 31.700 0.081 0.000 0.820 142 H N 0.067 119.192 119.070 0.092 0.000 2.985 142 H HA 0.869 5.425 4.556 0.000 0.000 0.360 142 H C -1.447 173.907 175.328 0.044 0.000 1.221 142 H CA -1.427 54.669 56.048 0.080 0.000 1.121 142 H CB 1.670 31.471 29.762 0.066 0.000 1.854 142 H HN 0.531 nan 8.280 nan 0.000 0.551 143 A N 0.440 123.348 122.820 0.146 0.000 2.574 143 A HA 0.730 5.050 4.320 0.000 0.000 0.297 143 A C -1.375 176.250 177.584 0.068 0.000 1.062 143 A CA -0.262 51.814 52.037 0.065 0.000 0.686 143 A CB 1.706 20.713 19.000 0.011 0.000 1.285 143 A HN 1.086 nan 8.150 nan 0.000 0.403 144 A N 0.478 123.326 122.820 0.047 0.000 2.318 144 A HA 0.705 5.025 4.320 0.000 0.000 0.324 144 A C 0.108 177.693 177.584 0.002 0.000 1.170 144 A CA 0.096 52.148 52.037 0.024 0.000 0.810 144 A CB 0.404 19.418 19.000 0.024 0.000 1.198 144 A HN 2.142 nan 8.150 nan 0.000 0.484 145 V N 1.729 121.639 119.914 -0.007 0.000 6.548 145 V HA -0.181 3.939 4.120 0.000 0.000 0.355 145 V C 0.246 176.332 176.094 -0.013 0.000 0.393 145 V CA 0.419 62.715 62.300 -0.005 0.000 0.714 145 V CB -2.699 29.122 31.823 -0.003 0.000 0.276 145 V HN 0.845 nan 8.190 nan 0.000 1.300 146 V N 0.690 120.587 119.914 -0.029 0.000 2.479 146 V HA 0.474 4.594 4.120 0.000 0.000 0.281 146 V C 1.419 177.484 176.094 -0.049 0.000 1.031 146 V CA 1.242 63.512 62.300 -0.050 0.000 1.038 146 V CB 1.302 33.065 31.823 -0.100 0.000 0.981 146 V HN 0.869 nan 8.190 nan 0.000 0.478 147 A N 3.884 126.679 122.820 -0.042 0.000 2.229 147 A HA 0.255 4.575 4.320 0.000 0.000 0.211 147 A C 0.648 178.209 177.584 -0.038 0.000 1.193 147 A CA 0.281 52.291 52.037 -0.044 0.000 0.879 147 A CB 0.184 19.162 19.000 -0.037 0.000 0.911 147 A HN 0.787 nan 8.150 nan 0.000 0.492 148 D N -0.638 119.741 120.400 -0.035 0.000 2.736 148 D HA 0.415 5.055 4.640 0.000 0.000 0.223 148 D C -2.114 174.171 176.300 -0.025 0.000 1.231 148 D CA -0.342 53.645 54.000 -0.022 0.000 0.818 148 D CB 1.881 42.676 40.800 -0.008 0.000 1.587 148 D HN 0.105 nan 8.370 nan 0.000 0.463 149 L N 2.742 123.958 121.223 -0.012 0.000 2.446 149 L HA 0.367 4.707 4.340 0.000 0.000 0.268 149 L C -1.465 175.441 176.870 0.060 0.000 0.975 149 L CA -0.376 54.464 54.840 0.001 0.000 0.848 149 L CB 1.621 43.647 42.059 -0.055 0.000 1.225 149 L HN 0.227 nan 8.230 nan 0.000 0.410 150 Q N 5.092 124.939 119.800 0.078 0.000 2.322 150 Q HA 0.390 4.730 4.340 0.000 0.000 0.256 150 Q C -1.544 174.579 176.000 0.204 0.000 0.960 150 Q CA 0.034 55.903 55.803 0.110 0.000 0.934 150 Q CB 1.595 30.375 28.738 0.071 0.000 1.200 150 Q HN 0.708 nan 8.270 nan 0.000 0.435 151 Y N -0.329 119.999 120.300 0.046 0.000 2.424 151 Y HA 0.454 5.004 4.550 -0.000 0.000 0.323 151 Y C -1.486 174.447 175.900 0.054 0.000 1.174 151 Y CA -0.574 57.559 58.100 0.055 0.000 1.060 151 Y CB 0.659 39.170 38.460 0.086 0.000 1.314 151 Y HN 0.481 nan 8.280 nan 0.000 0.439 152 K N 5.722 125.876 120.400 -0.410 0.000 2.207 152 K HA 0.789 5.109 4.320 0.000 0.000 0.255 152 K C -3.259 172.908 176.600 -0.722 0.000 0.941 152 K CA -2.146 53.916 56.287 -0.374 0.000 0.825 152 K CB 0.961 33.351 32.500 -0.184 0.000 1.119 152 K HN 0.472 nan 8.250 nan 0.000 0.430 153 P HA 0.123 nan 4.420 nan 0.000 0.267 153 P C 1.176 178.305 177.300 -0.285 0.000 1.200 153 P CA 1.773 64.663 63.100 -0.350 0.000 0.772 153 P CB 0.850 32.501 31.700 -0.081 0.000 0.855 154 G N 1.512 110.213 108.800 -0.165 0.000 2.451 154 G HA2 -0.305 3.655 3.960 0.000 0.000 0.253 154 G HA3 -0.305 3.655 3.960 0.000 0.000 0.253 154 G C 0.221 175.062 174.900 -0.097 0.000 1.033 154 G CA 0.490 45.538 45.100 -0.085 0.000 0.633 154 G HN 0.561 nan 8.290 nan 0.000 0.537 155 D N 0.783 121.073 120.400 -0.183 0.000 2.703 155 D HA -0.008 4.632 4.640 0.000 0.000 0.220 155 D C 1.557 177.845 176.300 -0.021 0.000 1.188 155 D CA 1.298 55.220 54.000 -0.130 0.000 0.862 155 D CB 0.105 40.767 40.800 -0.231 0.000 1.223 155 D HN 0.777 nan 8.370 nan 0.000 0.524 156 N N -0.953 117.750 118.700 0.004 0.000 2.177 156 N HA 0.020 4.760 4.740 0.000 0.000 0.218 156 N C -0.702 174.836 175.510 0.048 0.000 1.182 156 N CA -0.474 52.594 53.050 0.029 0.000 0.882 156 N CB 0.844 39.328 38.487 -0.005 0.000 1.052 156 N HN -0.086 nan 8.380 nan 0.000 0.519 157 K N 0.864 121.306 120.400 0.070 0.000 2.541 157 K HA 0.631 4.951 4.320 0.000 0.000 0.250 157 K C -0.753 175.930 176.600 0.138 0.000 0.950 157 K CA -0.617 55.717 56.287 0.078 0.000 0.805 157 K CB 1.979 34.503 32.500 0.040 0.000 1.166 157 K HN 0.357 nan 8.250 nan 0.000 0.430 158 A N 1.444 124.367 122.820 0.171 0.000 2.286 158 A HA 0.752 5.072 4.320 0.000 0.000 0.286 158 A C -0.239 177.404 177.584 0.098 0.000 1.097 158 A CA -0.544 51.608 52.037 0.192 0.000 0.821 158 A CB 0.817 19.913 19.000 0.160 0.000 1.076 158 A HN 0.569 nan 8.150 nan 0.000 0.490 159 V N 2.647 122.614 119.914 0.089 0.000 2.350 159 V HA 0.389 4.509 4.120 0.000 0.000 0.285 159 V C -0.165 175.949 176.094 0.033 0.000 1.014 159 V CA -0.164 62.165 62.300 0.048 0.000 0.831 159 V CB 0.554 32.400 31.823 0.038 0.000 1.000 159 V HN 0.791 nan 8.190 nan 0.000 0.433 160 I N 2.976 123.554 120.570 0.014 0.000 2.924 160 I HA 0.791 4.961 4.170 0.000 0.000 0.316 160 I C -0.073 176.041 176.117 -0.005 0.000 1.014 160 I CA -0.780 60.518 61.300 -0.003 0.000 1.106 160 I CB 1.346 39.334 38.000 -0.020 0.000 1.311 160 I HN 0.381 nan 8.210 nan 0.000 0.502 161 R N 1.602 122.095 120.500 -0.012 0.000 2.599 161 R HA 0.585 4.925 4.340 0.000 0.000 0.295 161 R C -0.969 175.321 176.300 -0.017 0.000 0.963 161 R CA -0.877 55.217 56.100 -0.011 0.000 0.883 161 R CB 1.845 32.140 30.300 -0.009 0.000 1.171 161 R HN 0.789 nan 8.270 nan 0.000 0.450 162 R N 1.451 121.943 120.500 -0.013 0.000 2.562 162 R HA 0.309 4.649 4.340 0.000 0.000 0.298 162 R C -0.997 175.296 176.300 -0.012 0.000 0.961 162 R CA -0.722 55.370 56.100 -0.014 0.000 0.881 162 R CB 1.814 32.107 30.300 -0.011 0.000 1.159 162 R HN 0.556 nan 8.270 nan 0.000 0.450 163 E N 5.812 126.005 120.200 -0.012 0.000 2.014 163 E HA 0.185 4.535 4.350 0.000 0.000 0.275 163 E C -0.690 175.906 176.600 -0.006 0.000 0.997 163 E CA -0.525 55.868 56.400 -0.010 0.000 0.804 163 E CB 0.686 30.377 29.700 -0.014 0.000 1.090 163 E HN 0.523 nan 8.360 nan 0.000 0.401 164 L N 2.973 124.192 121.223 -0.006 0.000 2.439 164 L HA 0.301 4.641 4.340 0.000 0.000 0.259 164 L C 0.373 177.241 176.870 -0.003 0.000 1.129 164 L CA -1.062 53.775 54.840 -0.004 0.000 0.803 164 L CB 0.535 42.592 42.059 -0.004 0.000 1.161 164 L HN 0.481 nan 8.230 nan 0.000 0.462 165 E N 1.148 121.346 120.200 -0.002 0.000 2.708 165 E HA 0.160 4.510 4.350 0.000 0.000 0.260 165 E C 0.904 177.503 176.600 -0.002 0.000 0.937 165 E CA 1.351 57.750 56.400 -0.001 0.000 0.953 165 E CB -0.100 29.599 29.700 -0.001 0.000 0.915 165 E HN 0.800 nan 8.360 nan 0.000 0.487 166 G N 2.125 110.924 108.800 -0.002 0.000 2.137 166 G HA2 -0.161 3.799 3.960 0.000 0.000 0.237 166 G HA3 -0.161 3.799 3.960 0.000 0.000 0.237 166 G C 1.003 175.900 174.900 -0.004 0.000 1.002 166 G CA 0.344 45.442 45.100 -0.003 0.000 0.702 166 G HN 1.421 nan 8.290 nan 0.000 0.515 167 G N -1.221 107.575 108.800 -0.006 0.000 2.245 167 G HA2 -0.247 3.713 3.960 0.000 0.000 0.264 167 G HA3 -0.247 3.713 3.960 0.000 0.000 0.264 167 G C 0.638 175.534 174.900 -0.007 0.000 0.985 167 G CA 1.259 46.355 45.100 -0.007 0.000 0.625 167 G HN 1.720 nan 8.290 nan 0.000 0.536 168 M N 1.354 120.951 119.600 -0.005 0.000 2.251 168 M HA 0.492 4.972 4.480 0.000 0.000 0.343 168 M C 0.630 176.926 176.300 -0.006 0.000 1.245 168 M CA 0.391 55.688 55.300 -0.005 0.000 1.061 168 M CB 0.217 32.814 32.600 -0.004 0.000 1.723 168 M HN 0.197 nan 8.290 nan 0.000 0.449 169 L N 4.340 125.559 121.223 -0.006 0.000 2.379 169 L HA 0.463 4.803 4.340 0.000 0.000 0.269 169 L C -0.251 176.616 176.870 -0.006 0.000 1.084 169 L CA -0.592 54.244 54.840 -0.007 0.000 0.802 169 L CB 1.458 43.512 42.059 -0.007 0.000 1.175 169 L HN 0.642 nan 8.230 nan 0.000 0.448 170 Q N 1.935 121.731 119.800 -0.007 0.000 2.337 170 Q HA 0.324 4.664 4.340 0.000 0.000 0.270 170 Q C -1.196 174.800 176.000 -0.006 0.000 1.043 170 Q CA -0.651 55.148 55.803 -0.006 0.000 0.794 170 Q CB 2.337 31.071 28.738 -0.006 0.000 1.281 170 Q HN 0.567 nan 8.270 nan 0.000 0.446 171 E N 1.550 121.748 120.200 -0.004 0.000 2.313 171 E HA 0.488 4.838 4.350 0.000 0.000 0.272 171 E C -1.249 175.349 176.600 -0.003 0.000 1.038 171 E CA -0.510 55.888 56.400 -0.002 0.000 0.863 171 E CB 1.713 31.414 29.700 0.001 0.000 1.060 171 E HN 0.389 nan 8.360 nan 0.000 0.402 172 V N 2.522 122.435 119.914 -0.002 0.000 2.817 172 V HA 0.140 4.260 4.120 0.000 0.000 0.303 172 V C -0.810 175.285 176.094 0.002 0.000 1.151 172 V CA -0.840 61.458 62.300 -0.004 0.000 0.929 172 V CB 1.981 33.798 31.823 -0.010 0.000 1.030 172 V HN 0.700 nan 8.190 nan 0.000 0.427 173 E N 4.979 125.181 120.200 0.003 0.000 2.175 173 E HA 0.747 5.097 4.350 0.000 0.000 0.278 173 E C -1.382 175.223 176.600 0.008 0.000 0.969 173 E CA -0.479 55.928 56.400 0.011 0.000 0.796 173 E CB 1.966 31.672 29.700 0.010 0.000 1.104 173 E HN 0.720 nan 8.360 nan 0.000 0.395 174 I N 3.455 124.037 120.570 0.019 0.000 2.802 174 I HA 0.361 4.531 4.170 0.000 0.000 0.298 174 I C -1.244 174.885 176.117 0.022 0.000 1.176 174 I CA -0.950 60.357 61.300 0.012 0.000 1.025 174 I CB 2.063 40.068 38.000 0.009 0.000 1.243 174 I HN 0.644 nan 8.210 nan 0.000 0.424 175 N N 4.935 123.639 118.700 0.007 0.000 2.530 175 N HA 0.366 5.106 4.740 0.000 0.000 0.273 175 N C -1.131 174.374 175.510 -0.008 0.000 1.173 175 N CA -0.463 52.587 53.050 -0.000 0.000 0.967 175 N CB 0.980 39.454 38.487 -0.021 0.000 1.109 175 N HN 0.436 nan 8.380 nan 0.000 0.453 176 C N 1.280 120.576 119.300 -0.006 0.000 2.454 176 C HA 0.687 5.147 4.460 0.000 0.000 0.336 176 C C -1.000 173.897 174.990 -0.155 0.000 1.189 176 C CA -0.877 58.112 59.018 -0.047 0.000 1.877 176 C CB 0.803 28.602 27.740 0.098 0.000 2.348 176 C HN 0.632 nan 8.230 nan 0.000 0.508 177 P HA 0.428 nan 4.420 nan 0.000 0.266 177 P C -0.554 176.515 177.300 -0.386 0.000 1.186 177 P CA 0.637 63.393 63.100 -0.573 0.000 0.767 177 P CB 0.373 31.236 31.700 -1.394 0.000 0.820 178 A N 1.461 124.281 122.820 -0.001 0.000 2.549 178 A HA 0.673 4.993 4.320 0.000 0.000 0.297 178 A C -0.716 177.165 177.584 0.496 0.000 1.061 178 A CA -0.314 51.887 52.037 0.273 0.000 0.690 178 A CB 1.217 20.295 19.000 0.130 0.000 1.287 178 A HN 0.464 nan 8.150 nan 0.000 0.402 179 V N 2.340 122.522 119.914 0.446 0.000 2.439 179 V HA 0.551 4.671 4.120 0.000 0.000 0.282 179 V C -0.303 175.925 176.094 0.224 0.000 1.039 179 V CA -0.192 62.290 62.300 0.302 0.000 0.913 179 V CB 0.972 32.904 31.823 0.181 0.000 0.983 179 V HN 0.691 nan 8.190 nan 0.000 0.460 180 L N 3.888 125.225 121.223 0.190 0.000 2.381 180 L HA 0.660 5.000 4.340 0.000 0.000 0.268 180 L C 0.168 177.064 176.870 0.043 0.000 0.997 180 L CA -0.641 54.241 54.840 0.069 0.000 0.818 180 L CB 2.368 44.389 42.059 -0.062 0.000 1.310 180 L HN 0.706 nan 8.230 nan 0.000 0.416 181 T N 0.104 114.668 114.554 0.017 0.000 2.767 181 T HA 0.587 4.937 4.350 0.000 0.000 0.288 181 T C -0.164 174.525 174.700 -0.019 0.000 0.963 181 T CA -0.670 61.434 62.100 0.007 0.000 1.019 181 T CB 0.791 69.656 68.868 -0.004 0.000 0.923 181 T HN 0.263 nan 8.240 nan 0.000 0.468 182 I N 2.953 123.528 120.570 0.009 0.000 2.353 182 I HA 0.358 4.528 4.170 0.000 0.000 0.293 182 I C 0.340 176.543 176.117 0.143 0.000 0.992 182 I CA -0.637 60.671 61.300 0.013 0.000 1.268 182 I CB 1.008 39.012 38.000 0.006 0.000 1.387 182 I HN 0.782 nan 8.210 nan 0.000 0.478 183 Q N 5.193 125.035 119.800 0.071 0.000 2.221 183 Q HA 0.464 4.804 4.340 0.000 0.000 0.242 183 Q C -0.671 175.222 176.000 -0.177 0.000 0.940 183 Q CA -0.528 55.332 55.803 0.094 0.000 0.896 183 Q CB 1.298 30.058 28.738 0.036 0.000 1.226 183 Q HN 0.535 nan 8.270 nan 0.000 0.463 184 L N 2.360 123.382 121.223 -0.335 0.000 2.593 184 L HA 0.019 4.359 4.340 0.000 0.000 0.287 184 L C 1.242 177.602 176.870 -0.849 0.000 1.243 184 L CA 1.270 55.538 54.840 -0.952 0.000 0.890 184 L CB -0.359 41.306 42.059 -0.655 0.000 1.134 184 L HN 1.110 nan 8.230 nan 0.000 0.502 185 G N 3.146 111.139 108.800 -1.344 0.000 2.155 185 G HA2 -0.341 3.619 3.960 0.000 0.000 0.257 185 G HA3 -0.341 3.619 3.960 0.000 0.000 0.257 185 G C 0.816 175.614 174.900 -0.171 0.000 0.983 185 G CA 0.554 45.366 45.100 -0.480 0.000 0.676 185 G HN 0.749 nan 8.290 nan 0.000 0.528 186 I N 0.363 120.845 120.570 -0.146 0.000 2.756 186 I HA 0.020 4.190 4.170 0.000 0.000 0.262 186 I C 1.068 177.237 176.117 0.086 0.000 1.225 186 I CA 1.712 63.008 61.300 -0.006 0.000 1.472 186 I CB -0.076 37.927 38.000 0.005 0.000 1.094 186 I HN 0.700 nan 8.210 nan 0.000 0.454 187 N N -0.916 117.909 118.700 0.208 0.000 3.339 187 N HA 0.238 4.978 4.740 0.000 0.000 0.275 187 N C -1.679 173.960 175.510 0.215 0.000 1.514 187 N CA -0.941 52.213 53.050 0.174 0.000 0.879 187 N CB 0.619 39.188 38.487 0.137 0.000 1.557 187 N HN -0.298 nan 8.380 nan 0.000 0.524 188 K N 0.055 120.511 120.400 0.093 0.000 2.473 188 K HA 0.456 4.776 4.320 0.000 0.000 0.246 188 K C -2.672 173.877 176.600 -0.085 0.000 1.011 188 K CA -1.492 54.819 56.287 0.040 0.000 0.984 188 K CB 0.673 33.199 32.500 0.042 0.000 1.250 188 K HN 0.514 nan 8.250 nan 0.000 0.454 189 P HA -0.052 nan 4.420 nan 0.000 0.262 189 P C 0.288 177.376 177.300 -0.352 0.000 1.182 189 P CA 0.136 63.013 63.100 -0.373 0.000 0.761 189 P CB 0.458 31.763 31.700 -0.659 0.000 0.795 190 R N 2.768 123.113 120.500 -0.258 0.000 2.652 190 R HA 0.332 4.672 4.340 0.000 0.000 0.271 190 R C -0.836 175.246 176.300 -0.362 0.000 1.129 190 R CA -0.240 55.753 56.100 -0.177 0.000 1.200 190 R CB 0.235 30.493 30.300 -0.070 0.000 1.146 190 R HN 0.300 nan 8.270 nan 0.000 0.581 191 Y N -0.731 119.541 120.300 -0.046 0.000 2.364 191 Y HA 0.465 5.015 4.550 0.000 0.000 0.340 191 Y C 0.243 176.126 175.900 -0.029 0.000 0.975 191 Y CA -0.741 57.335 58.100 -0.041 0.000 1.089 191 Y CB 2.231 40.670 38.460 -0.035 0.000 1.192 191 Y HN 0.855 nan 8.280 nan 0.000 0.454 192 A N 2.103 124.984 122.820 0.103 0.000 2.407 192 A HA 0.489 4.809 4.320 0.000 0.000 0.248 192 A C 0.238 177.859 177.584 0.063 0.000 1.082 192 A CA -0.373 51.696 52.037 0.053 0.000 0.785 192 A CB -0.064 18.952 19.000 0.027 0.000 1.020 192 A HN 0.771 nan 8.150 nan 0.000 0.489 193 S N 1.598 117.322 115.700 0.040 0.000 2.645 193 S HA 0.428 4.898 4.470 0.000 0.000 0.266 193 S C 1.121 175.734 174.600 0.021 0.000 1.258 193 S CA -0.649 57.569 58.200 0.030 0.000 0.990 193 S CB 0.488 63.701 63.200 0.022 0.000 0.967 193 S HN 0.557 nan 8.310 nan 0.000 0.556 194 L N 0.253 121.484 121.223 0.014 0.000 2.012 194 L HA -0.141 4.199 4.340 0.000 0.000 0.210 194 L C 2.983 179.858 176.870 0.008 0.000 1.073 194 L CA 1.868 56.714 54.840 0.010 0.000 0.748 194 L CB -0.667 41.395 42.059 0.005 0.000 0.891 194 L HN 0.818 nan 8.230 nan 0.000 0.431 195 R N 0.361 120.865 120.500 0.008 0.000 2.223 195 R HA -0.243 4.097 4.340 0.000 0.000 0.229 195 R C 2.186 178.491 176.300 0.007 0.000 1.105 195 R CA 2.388 58.492 56.100 0.007 0.000 0.880 195 R CB -1.259 29.045 30.300 0.007 0.000 0.853 195 R HN 0.354 nan 8.270 nan 0.000 0.429 196 G N 0.503 109.308 108.800 0.009 0.000 2.803 196 G HA2 -0.358 3.602 3.960 0.000 0.000 0.227 196 G HA3 -0.358 3.602 3.960 0.000 0.000 0.227 196 G C 1.511 176.416 174.900 0.007 0.000 1.129 196 G CA 1.824 46.929 45.100 0.009 0.000 0.755 196 G HN 0.486 nan 8.290 nan 0.000 0.634 197 I N -0.021 120.554 120.570 0.009 0.000 2.761 197 I HA 0.011 4.181 4.170 0.000 0.000 0.261 197 I C 2.608 178.728 176.117 0.005 0.000 1.198 197 I CA 1.043 62.348 61.300 0.008 0.000 1.482 197 I CB -0.048 37.959 38.000 0.011 0.000 1.100 197 I HN 0.207 nan 8.210 nan 0.000 0.445 198 K N 0.747 121.150 120.400 0.005 0.000 2.078 198 K HA -0.076 4.244 4.320 0.000 0.000 0.203 198 K C 2.001 178.603 176.600 0.003 0.000 1.043 198 K CA 0.638 56.927 56.287 0.003 0.000 0.960 198 K CB 0.044 32.546 32.500 0.003 0.000 0.761 198 K HN 0.185 nan 8.250 nan 0.000 0.448 199 Q N -0.081 119.720 119.800 0.003 0.000 2.268 199 Q HA -0.189 4.151 4.340 0.000 0.000 0.210 199 Q C 1.763 177.764 176.000 0.001 0.000 0.988 199 Q CA 1.663 57.467 55.803 0.002 0.000 0.883 199 Q CB -0.114 28.626 28.738 0.003 0.000 0.911 199 Q HN 0.390 nan 8.270 nan 0.000 0.430 200 A N -0.068 122.753 122.820 0.001 0.000 2.072 200 A HA 0.194 4.514 4.320 0.000 0.000 0.216 200 A C 2.037 179.621 177.584 -0.000 0.000 1.156 200 A CA 0.927 52.964 52.037 0.000 0.000 0.701 200 A CB -0.078 18.922 19.000 0.000 0.000 0.816 200 A HN 0.347 nan 8.150 nan 0.000 0.458 201 A N -0.171 122.649 122.820 0.000 0.000 2.030 201 A HA 0.083 4.403 4.320 0.000 0.000 0.215 201 A C 2.325 179.909 177.584 -0.000 0.000 1.164 201 A CA 1.819 53.856 52.037 -0.000 0.000 0.697 201 A CB -1.082 17.918 19.000 0.001 0.000 0.827 201 A HN 0.640 nan 8.150 nan 0.000 0.457 202 T N -0.647 113.907 114.554 0.000 0.000 2.580 202 T HA -0.173 4.177 4.350 0.000 0.000 0.265 202 T C 1.126 175.826 174.700 -0.000 0.000 1.063 202 T CA 1.380 63.480 62.100 0.000 0.000 1.170 202 T CB -0.616 68.252 68.868 0.001 0.000 0.863 202 T HN 0.300 nan 8.240 nan 0.000 0.418 203 K N 3.664 124.064 120.400 -0.000 0.000 2.600 203 K HA 0.047 4.367 4.320 0.000 0.000 0.280 203 K C -2.317 174.282 176.600 -0.001 0.000 0.971 203 K CA -0.500 55.786 56.287 -0.001 0.000 1.053 203 K CB 0.183 32.682 32.500 -0.001 0.000 0.856 203 K HN 0.423 nan 8.250 nan 0.000 0.495 204 P HA 0.098 nan 4.420 nan 0.000 0.280 204 P C -0.729 176.570 177.300 -0.001 0.000 1.244 204 P CA -0.328 62.772 63.100 -0.000 0.000 0.784 204 P CB 0.811 32.512 31.700 0.001 0.000 0.913 205 I N 2.833 123.402 120.570 -0.002 0.000 2.325 205 I HA 0.145 4.315 4.170 0.000 0.000 0.291 205 I C 0.915 177.032 176.117 0.001 0.000 1.019 205 I CA -0.651 60.647 61.300 -0.003 0.000 1.302 205 I CB -0.048 37.947 38.000 -0.007 0.000 1.401 205 I HN 0.436 nan 8.210 nan 0.000 0.485 206 E N 4.239 124.441 120.200 0.003 0.000 2.229 206 E HA 0.273 4.623 4.350 0.000 0.000 0.283 206 E C -0.301 176.306 176.600 0.011 0.000 1.030 206 E CA -0.367 56.037 56.400 0.006 0.000 0.836 206 E CB 1.108 30.810 29.700 0.004 0.000 1.068 206 E HN 0.599 nan 8.360 nan 0.000 0.401 207 E N 2.006 122.215 120.200 0.015 0.000 2.216 207 E HA 0.327 4.677 4.350 0.000 0.000 0.279 207 E C -0.876 175.738 176.600 0.023 0.000 0.997 207 E CA -0.487 55.928 56.400 0.025 0.000 0.817 207 E CB 2.021 31.737 29.700 0.027 0.000 1.096 207 E HN 0.150 nan 8.360 nan 0.000 0.393 208 V N 2.101 122.034 119.914 0.032 0.000 2.735 208 V HA 0.315 4.435 4.120 0.000 0.000 0.310 208 V C -0.126 175.980 176.094 0.021 0.000 1.061 208 V CA -0.584 61.728 62.300 0.019 0.000 0.913 208 V CB 2.146 33.977 31.823 0.013 0.000 1.005 208 V HN 0.793 nan 8.190 nan 0.000 0.428 209 S N 3.671 119.371 115.700 -0.000 0.000 2.607 209 S HA 0.643 5.113 4.470 0.000 0.000 0.303 209 S C 0.757 175.334 174.600 -0.040 0.000 1.086 209 S CA -0.800 57.388 58.200 -0.020 0.000 0.995 209 S CB 1.590 64.776 63.200 -0.023 0.000 1.084 209 S HN 0.479 nan 8.310 nan 0.000 0.507 210 L N 1.580 122.762 121.223 -0.067 0.000 1.989 210 L HA -0.090 4.250 4.340 0.000 0.000 0.211 210 L C 3.085 179.917 176.870 -0.063 0.000 1.071 210 L CA 1.715 56.508 54.840 -0.078 0.000 0.749 210 L CB -1.501 40.494 42.059 -0.108 0.000 0.890 210 L HN 0.987 nan 8.230 nan 0.000 0.431 211 A N 1.066 123.852 122.820 -0.057 0.000 2.182 211 A HA -0.421 3.899 4.320 0.000 0.000 0.235 211 A C 1.830 179.392 177.584 -0.036 0.000 1.757 211 A CA 2.737 54.748 52.037 -0.043 0.000 0.923 211 A CB -1.401 17.577 19.000 -0.036 0.000 0.784 211 A HN 0.521 nan 8.150 nan 0.000 0.514 212 D N -0.156 120.227 120.400 -0.029 0.000 2.292 212 D HA -0.183 4.457 4.640 0.000 0.000 0.205 212 D C 1.459 177.743 176.300 -0.027 0.000 0.994 212 D CA 1.851 55.837 54.000 -0.023 0.000 0.897 212 D CB -0.502 40.289 40.800 -0.016 0.000 0.907 212 D HN 0.788 nan 8.370 nan 0.000 0.467 213 I N -5.284 115.264 120.570 -0.037 0.000 4.082 213 I HA 0.429 4.599 4.170 0.000 0.000 0.337 213 I C 1.199 177.284 176.117 -0.052 0.000 1.352 213 I CA 0.055 61.329 61.300 -0.044 0.000 1.097 213 I CB 0.546 38.515 38.000 -0.051 0.000 1.048 213 I HN -0.067 nan 8.210 nan 0.000 0.393 214 G N 1.731 110.501 108.800 -0.049 0.000 2.140 214 G HA2 -0.150 3.810 3.960 0.000 0.000 0.211 214 G HA3 -0.150 3.810 3.960 0.000 0.000 0.211 214 G C -0.251 174.613 174.900 -0.060 0.000 1.013 214 G CA 0.088 45.158 45.100 -0.049 0.000 0.705 214 G HN 0.321 nan 8.290 nan 0.000 0.508 215 L N -0.570 120.612 121.223 -0.068 0.000 2.250 215 L HA 0.951 5.291 4.340 0.000 0.000 0.252 215 L C 0.433 177.255 176.870 -0.079 0.000 1.054 215 L CA -0.519 54.273 54.840 -0.080 0.000 0.856 215 L CB 2.224 44.224 42.059 -0.098 0.000 1.443 215 L HN 0.671 nan 8.230 nan 0.000 0.427 216 S N -1.266 114.382 115.700 -0.087 0.000 2.611 216 S HA 0.521 4.991 4.470 0.000 0.000 0.268 216 S C 0.337 174.879 174.600 -0.096 0.000 1.156 216 S CA -0.022 58.127 58.200 -0.086 0.000 0.817 216 S CB 1.220 64.380 63.200 -0.066 0.000 1.122 216 S HN 0.833 nan 8.310 nan 0.000 0.466 217 A N 1.672 124.434 122.820 -0.097 0.000 2.023 217 A HA -0.172 4.148 4.320 0.000 0.000 0.223 217 A C 2.255 179.789 177.584 -0.083 0.000 1.180 217 A CA 3.117 55.093 52.037 -0.101 0.000 0.659 217 A CB -2.343 nan 19.000 nan 0.000 0.817 217 A HN 1.577 nan 8.150 nan 0.000 0.466 218 N N -0.014 118.645 118.700 -0.069 0.000 2.270 218 N HA -0.108 4.632 4.740 0.000 0.000 0.181 218 N C 1.364 176.840 175.510 -0.057 0.000 1.016 218 N CA 1.504 54.521 53.050 -0.055 0.000 0.870 218 N CB -0.545 nan 38.487 nan 0.000 0.979 218 N HN 0.633 nan 8.380 nan 0.000 0.431 219 D N -0.606 119.752 120.400 -0.071 0.000 2.360 219 D HA 0.147 4.787 4.640 0.000 0.000 0.210 219 D C 0.915 177.164 176.300 -0.085 0.000 1.047 219 D CA 0.676 54.630 54.000 -0.076 0.000 0.854 219 D CB 0.285 41.033 40.800 -0.088 0.000 0.936 219 D HN 0.592 nan 8.370 nan 0.000 0.514 220 V N -3.811 116.048 119.914 -0.092 0.000 3.119 220 V HA 0.922 5.042 4.120 0.000 0.000 0.311 220 V C 0.453 176.494 176.094 -0.088 0.000 1.259 220 V CA -0.140 62.101 62.300 -0.099 0.000 1.067 220 V CB 1.330 33.069 31.823 -0.140 0.000 1.123 220 V HN 0.293 nan 8.190 nan 0.000 0.463 221 G N -0.545 108.204 108.800 -0.085 0.000 2.660 221 G HA2 0.307 4.267 3.960 0.000 0.000 0.247 221 G HA3 0.307 4.267 3.960 0.000 0.000 0.247 221 G C 0.592 175.480 174.900 -0.020 0.000 1.328 221 G CA 0.264 45.328 45.100 -0.060 0.000 0.884 221 G HN 2.129 nan 8.290 nan 0.000 0.531 222 A N -0.872 121.946 122.820 -0.004 0.000 1.930 222 A HA 0.527 4.847 4.320 0.000 0.000 0.215 222 A C 2.914 180.499 177.584 0.001 0.000 1.176 222 A CA 2.777 54.820 52.037 0.011 0.000 0.632 222 A CB -0.890 18.125 19.000 0.026 0.000 0.819 222 A HN 2.459 nan 8.150 nan 0.000 0.445 223 A N -0.844 121.972 122.820 -0.007 0.000 2.024 223 A HA -0.178 4.142 4.320 0.000 0.000 0.220 223 A C 1.909 179.484 177.584 -0.014 0.000 1.164 223 A CA 1.690 53.721 52.037 -0.010 0.000 0.643 223 A CB -0.329 18.662 19.000 -0.015 0.000 0.806 223 A HN 0.444 nan 8.150 nan 0.000 0.451 224 Q N 0.328 120.116 119.800 -0.020 0.000 2.425 224 Q HA 0.165 4.505 4.340 0.000 0.000 0.204 224 Q C 0.609 176.600 176.000 -0.016 0.000 0.933 224 Q CA 0.268 56.058 55.803 -0.021 0.000 0.939 224 Q CB -0.190 28.529 28.738 -0.031 0.000 1.044 224 Q HN 0.594 nan 8.270 nan 0.000 0.513 225 S N 0.561 116.252 115.700 -0.015 0.000 2.686 225 S HA 0.305 4.775 4.470 0.000 0.000 0.270 225 S C 1.015 175.600 174.600 -0.024 0.000 1.194 225 S CA -0.342 57.845 58.200 -0.023 0.000 0.990 225 S CB 0.539 63.726 63.200 -0.022 0.000 1.029 225 S HN 0.148 nan 8.310 nan 0.000 0.560 226 M N 0.828 120.405 119.600 -0.040 0.000 2.475 226 M HA 0.359 4.839 4.480 0.000 0.000 0.283 226 M C 0.382 176.664 176.300 -0.031 0.000 1.165 226 M CA 0.052 55.331 55.300 -0.036 0.000 0.976 226 M CB -1.205 31.366 32.600 -0.049 0.000 1.428 226 M HN 0.688 nan 8.290 nan 0.000 0.495 227 S N 1.374 117.061 115.700 -0.023 0.000 2.543 227 S HA 0.708 5.178 4.470 0.000 0.000 0.273 227 S C -0.488 174.116 174.600 0.007 0.000 1.152 227 S CA -0.928 57.268 58.200 -0.007 0.000 0.910 227 S CB 2.222 65.417 63.200 -0.008 0.000 1.105 227 S HN 0.333 nan 8.310 nan 0.000 0.465 228 R N 2.102 122.612 120.500 0.017 0.000 2.589 228 R HA 0.757 5.097 4.340 0.000 0.000 0.293 228 R C -1.361 174.960 176.300 0.036 0.000 0.963 228 R CA -0.491 55.624 56.100 0.025 0.000 0.905 228 R CB 1.213 31.525 30.300 0.020 0.000 1.144 228 R HN 0.415 nan 8.270 nan 0.000 0.459 229 V N 5.543 125.485 119.914 0.045 0.000 2.470 229 V HA 0.171 4.291 4.120 0.000 0.000 0.276 229 V C 1.357 177.482 176.094 0.052 0.000 1.040 229 V CA 0.019 62.352 62.300 0.055 0.000 1.008 229 V CB 1.073 32.934 31.823 0.062 0.000 0.990 229 V HN 0.874 nan 8.190 nan 0.000 0.477 230 R N 2.885 123.419 120.500 0.056 0.000 2.265 230 R HA 0.264 4.604 4.340 0.000 0.000 0.194 230 R C 0.682 177.022 176.300 0.066 0.000 0.931 230 R CA 0.197 56.330 56.100 0.053 0.000 1.032 230 R CB 0.463 30.790 30.300 0.045 0.000 0.980 230 R HN 0.839 nan 8.270 nan 0.000 0.497 231 R N -0.726 119.827 120.500 0.089 0.000 3.112 231 R HA 0.132 4.472 4.340 0.000 0.000 0.271 231 R C -1.975 174.417 176.300 0.153 0.000 1.008 231 R CA -0.548 55.621 56.100 0.116 0.000 0.903 231 R CB 0.498 30.870 30.300 0.120 0.000 1.267 231 R HN -0.076 nan 8.270 nan 0.000 0.514 232 M N 3.311 123.001 119.600 0.149 0.000 2.436 232 M HA 0.580 5.060 4.480 0.000 0.000 0.331 232 M C -1.447 174.992 176.300 0.231 0.000 1.135 232 M CA -0.759 54.613 55.300 0.120 0.000 0.987 232 M CB 1.759 34.401 32.600 0.071 0.000 1.687 232 M HN 0.695 nan 8.290 nan 0.000 0.445 233 Y N 0.471 120.796 120.300 0.041 0.000 2.670 233 Y HA 0.699 5.249 4.550 -0.000 0.000 0.334 233 Y C -1.581 174.351 175.900 0.053 0.000 1.185 233 Y CA -1.472 56.651 58.100 0.039 0.000 1.053 233 Y CB 0.790 39.264 38.460 0.022 0.000 1.298 233 Y HN 0.502 nan 8.280 nan 0.000 0.459 234 I N 4.230 124.937 120.570 0.228 0.000 2.342 234 I HA 0.356 4.526 4.170 0.000 0.000 0.291 234 I C -2.028 174.191 176.117 0.170 0.000 1.010 234 I CA -1.790 59.578 61.300 0.113 0.000 1.308 234 I CB 1.195 39.220 38.000 0.042 0.000 1.400 234 I HN 0.491 nan 8.210 nan 0.000 0.488 235 P HA 0.249 nan 4.420 nan 0.000 0.276 235 P C 0.756 178.116 177.300 0.100 0.000 1.244 235 P CA -0.187 62.990 63.100 0.128 0.000 0.801 235 P CB 0.620 32.335 31.700 0.025 0.000 1.006 236 E N 1.719 121.983 120.200 0.107 0.000 2.241 236 E HA -0.329 4.021 4.350 0.000 0.000 0.244 236 E C 1.213 177.834 176.600 0.035 0.000 1.070 236 E CA 3.250 59.687 56.400 0.061 0.000 0.998 236 E CB -1.319 28.412 29.700 0.052 0.000 0.879 236 E HN 0.746 nan 8.360 nan 0.000 0.501 237 K N -4.082 116.336 120.400 0.030 0.000 3.320 237 K HA -0.054 4.266 4.320 0.000 0.000 0.236 237 K C 1.174 177.783 176.600 0.015 0.000 1.254 237 K CA 1.039 57.337 56.287 0.018 0.000 0.883 237 K CB -1.848 30.658 32.500 0.010 0.000 1.714 237 K HN 1.558 nan 8.250 nan 0.000 0.571 238 G N 0.048 108.859 108.800 0.018 0.000 2.596 238 G HA2 -0.082 3.878 3.960 0.000 0.000 0.334 238 G HA3 -0.082 3.878 3.960 0.000 0.000 0.334 238 G C -0.068 174.839 174.900 0.011 0.000 1.351 238 G CA 1.432 46.541 45.100 0.015 0.000 0.965 238 G HN 1.119 nan 8.290 nan 0.000 0.533 239 R N -2.060 118.445 120.500 0.008 0.000 3.072 239 R HA 0.864 5.204 4.340 0.000 0.000 0.293 239 R C 0.136 176.439 176.300 0.006 0.000 1.210 239 R CA 1.046 57.150 56.100 0.006 0.000 1.121 239 R CB -0.006 30.297 30.300 0.005 0.000 1.286 239 R HN 2.475 nan 8.270 nan 0.000 0.393 240 A N 0.603 123.426 122.820 0.005 0.000 3.054 240 A HA 0.924 5.244 4.320 0.000 0.000 0.207 240 A C 0.289 177.876 177.584 0.004 0.000 1.942 240 A CA 0.215 52.254 52.037 0.004 0.000 0.878 240 A CB 0.598 19.600 19.000 0.003 0.000 1.860 240 A HN 1.010 nan 8.150 nan 0.000 0.706 241 T N 1.268 115.824 114.554 0.003 0.000 3.011 241 T HA 0.468 4.818 4.350 0.000 0.000 0.303 241 T C -0.860 173.842 174.700 0.003 0.000 0.997 241 T CA -0.328 61.774 62.100 0.003 0.000 1.007 241 T CB 1.027 69.897 68.868 0.005 0.000 1.017 241 T HN 0.398 nan 8.240 nan 0.000 0.443 242 M N 4.024 123.625 119.600 0.002 0.000 2.152 242 M HA 0.374 4.854 4.480 0.000 0.000 0.354 242 M C -0.209 176.092 176.300 0.002 0.000 1.173 242 M CA -0.743 54.558 55.300 0.002 0.000 1.110 242 M CB -0.192 32.409 32.600 0.001 0.000 1.366 242 M HN 0.549 nan 8.290 nan 0.000 0.415 243 I N 3.259 123.830 120.570 0.003 0.000 2.828 243 I HA -0.142 4.028 4.170 0.000 0.000 0.292 243 I C 0.794 176.913 176.117 0.003 0.000 1.206 243 I CA 0.911 62.213 61.300 0.003 0.000 1.420 243 I CB -0.157 37.845 38.000 0.004 0.000 1.368 243 I HN 0.560 nan 8.210 nan 0.000 0.556 244 E N 4.366 124.567 120.200 0.002 0.000 2.281 244 E HA 0.875 5.225 4.350 0.000 0.000 0.257 244 E C 0.404 177.006 176.600 0.002 0.000 0.971 244 E CA -0.845 55.556 56.400 0.002 0.000 0.839 244 E CB 1.942 31.643 29.700 0.002 0.000 1.238 244 E HN 0.748 nan 8.360 nan 0.000 0.412 245 G N 0.295 109.097 108.800 0.002 0.000 2.240 245 G HA2 -0.015 3.945 3.960 0.000 0.000 0.199 245 G HA3 -0.015 3.945 3.960 0.000 0.000 0.199 245 G C -0.702 174.199 174.900 0.002 0.000 1.342 245 G CA -0.264 44.837 45.100 0.002 0.000 1.145 245 G HN 0.713 nan 8.290 nan 0.000 0.477 246 T N -0.837 113.718 114.554 0.003 0.000 2.945 246 T HA 0.581 4.931 4.350 0.000 0.000 0.286 246 T C 1.653 176.355 174.700 0.003 0.000 1.025 246 T CA -0.067 62.034 62.100 0.002 0.000 1.039 246 T CB 1.392 70.261 68.868 0.002 0.000 1.068 246 T HN 0.682 nan 8.240 nan 0.000 0.497 247 I N 1.271 121.842 120.570 0.002 0.000 2.227 247 I HA -0.252 3.918 4.170 0.000 0.000 0.250 247 I C 3.076 179.195 176.117 0.003 0.000 1.087 247 I CA 2.190 63.492 61.300 0.003 0.000 1.352 247 I CB -2.154 35.847 38.000 0.002 0.000 1.043 247 I HN 0.988 nan 8.210 nan 0.000 0.425 248 S N 0.402 116.104 115.700 0.003 0.000 2.383 248 S HA -0.173 4.297 4.470 0.000 0.000 0.227 248 S C 1.917 176.520 174.600 0.004 0.000 1.026 248 S CA 1.255 59.458 58.200 0.004 0.000 0.981 248 S CB -0.253 62.949 63.200 0.003 0.000 0.818 248 S HN 0.598 nan 8.310 nan 0.000 0.472 249 E N 0.799 121.001 120.200 0.004 0.000 2.016 249 E HA -0.183 4.167 4.350 0.000 0.000 0.190 249 E C 2.242 178.845 176.600 0.005 0.000 0.985 249 E CA 1.115 57.518 56.400 0.005 0.000 0.802 249 E CB -0.469 29.234 29.700 0.004 0.000 0.762 249 E HN 0.705 nan 8.360 nan 0.000 0.448 250 Q N 0.874 120.677 119.800 0.005 0.000 2.112 250 Q HA -0.192 4.148 4.340 0.000 0.000 0.206 250 Q C 2.223 178.226 176.000 0.005 0.000 0.987 250 Q CA 1.955 57.761 55.803 0.005 0.000 0.858 250 Q CB -0.320 28.420 28.738 0.004 0.000 0.905 250 Q HN 0.327 nan 8.270 nan 0.000 0.420 251 A N 0.856 123.679 122.820 0.005 0.000 1.858 251 A HA -0.147 4.173 4.320 0.000 0.000 0.216 251 A C 2.331 179.920 177.584 0.008 0.000 1.190 251 A CA 1.606 53.646 52.037 0.006 0.000 0.617 251 A CB -1.110 17.894 19.000 0.006 0.000 0.827 251 A HN 0.427 nan 8.150 nan 0.000 0.443 252 A N -0.483 122.342 122.820 0.008 0.000 1.927 252 A HA -0.261 4.059 4.320 0.000 0.000 0.220 252 A C 2.157 179.748 177.584 0.012 0.000 1.185 252 A CA 2.283 54.326 52.037 0.010 0.000 0.639 252 A CB -0.478 18.527 19.000 0.008 0.000 0.820 252 A HN 0.352 nan 8.150 nan 0.000 0.451 253 K N -0.111 120.295 120.400 0.011 0.000 1.991 253 K HA -0.130 4.190 4.320 0.000 0.000 0.212 253 K C 1.860 178.469 176.600 0.015 0.000 1.049 253 K CA 1.820 58.114 56.287 0.012 0.000 0.932 253 K CB -0.755 31.750 32.500 0.009 0.000 0.717 253 K HN 0.613 nan 8.250 nan 0.000 0.441 254 I N 0.913 121.490 120.570 0.012 0.000 2.091 254 I HA -0.352 3.818 4.170 0.000 0.000 0.239 254 I C 2.826 178.956 176.117 0.022 0.000 1.061 254 I CA 1.904 63.212 61.300 0.014 0.000 1.317 254 I CB -0.732 37.273 38.000 0.008 0.000 1.031 254 I HN 0.103 nan 8.210 nan 0.000 0.401 255 I N -0.046 120.537 120.570 0.021 0.000 2.335 255 I HA -0.299 3.871 4.170 0.000 0.000 0.251 255 I C 2.376 178.513 176.117 0.034 0.000 1.129 255 I CA 2.118 63.434 61.300 0.027 0.000 1.402 255 I CB -1.273 36.740 38.000 0.021 0.000 1.069 255 I HN 0.357 nan 8.210 nan 0.000 0.424 256 Q N 0.035 119.853 119.800 0.029 0.000 2.046 256 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 256 Q C 2.351 178.377 176.000 0.044 0.000 0.975 256 Q CA 1.784 57.605 55.803 0.031 0.000 0.836 256 Q CB -0.204 28.547 28.738 0.023 0.000 0.896 256 Q HN 0.851 nan 8.270 nan 0.000 0.428 257 I N 0.830 121.426 120.570 0.044 0.000 2.335 257 I HA -0.276 3.894 4.170 0.000 0.000 0.251 257 I C 2.171 178.345 176.117 0.096 0.000 1.129 257 I CA 1.044 62.378 61.300 0.058 0.000 1.402 257 I CB -0.356 37.667 38.000 0.039 0.000 1.069 257 I HN 0.212 nan 8.210 nan 0.000 0.424 258 I N 1.208 121.832 120.570 0.090 0.000 2.286 258 I HA -0.241 3.929 4.170 0.000 0.000 0.245 258 I C 2.945 179.171 176.117 0.183 0.000 1.104 258 I CA 1.688 63.073 61.300 0.141 0.000 1.397 258 I CB -1.265 36.795 38.000 0.099 0.000 1.072 258 I HN 0.414 nan 8.210 nan 0.000 0.417 259 N N 1.141 119.902 118.700 0.101 0.000 2.171 259 N HA -0.171 4.569 4.740 0.000 0.000 0.184 259 N C 2.113 177.648 175.510 0.042 0.000 1.021 259 N CA 1.614 54.700 53.050 0.061 0.000 0.854 259 N CB -1.021 37.487 38.487 0.035 0.000 0.994 259 N HN 0.514 nan 8.380 nan 0.000 0.426 260 E N 0.321 120.555 120.200 0.057 0.000 2.114 260 E HA -0.060 4.290 4.350 0.000 0.000 0.199 260 E C 1.090 177.720 176.600 0.050 0.000 1.008 260 E CA 1.077 57.505 56.400 0.047 0.000 0.810 260 E CB -1.217 28.517 29.700 0.058 0.000 0.739 260 E HN 0.850 nan 8.360 nan 0.000 0.456 261 F N 0.000 119.951 119.950 0.001 0.000 2.286 261 F HA 0.000 4.527 4.527 0.000 0.000 0.279 261 F CA 0.000 58.001 58.000 0.002 0.000 1.383 261 F CB 0.000 39.001 39.000 0.002 0.000 1.145 261 F HN 0.000 nan 8.300 nan 0.000 0.574