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 3dcb_1_A DATA FIRST_RESID 5 DATA SEQUENCE KLSAVRIAVR EAPYRQFLGR REPSVVQFPP WSDGKSLIVD QNEFHFDHAF DATA SEQUENCE PATISQDEMY QALILPLVDK LLEGFQCTAL AYGQTGTGKS YSMGMTPPGE DATA SEQUENCE ILPEHLGILP RALGDIFERV TARQENNKDA IQVYASFIEI YNEKPFDLLG DATA SEQUENCE STPHMPMVAA RCQRCTCLPL HSQADLHHIL ELGTRNRRVX XXXXXXXSSR DATA SEQUENCE SHAIVTIHVK SKTHHSRMNI VDLAGSEGVR RTXXXXXXXX XXVNINLGLL DATA SEQUENCE SINKVVMSMA AGHTVIPYRD SVLTTVLQAS LTAQSYLTFL ACISPHQCDL DATA SEQUENCE SETLSTLRFG TSAKAAA 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.606 176.600 0.010 0.000 0.988 5 K CA 0.000 56.308 56.287 0.035 0.000 0.838 5 K CB 0.000 32.507 32.500 0.012 0.000 1.064 6 L N 3.500 124.713 121.223 -0.018 0.000 2.305 6 L HA 0.297 4.637 4.340 0.001 0.000 0.281 6 L C 1.126 177.894 176.870 -0.169 0.000 1.085 6 L CA -0.265 54.531 54.840 -0.074 0.000 0.813 6 L CB 1.524 43.547 42.059 -0.059 0.000 1.157 6 L HN 0.847 nan 8.230 nan 0.000 0.436 7 S N 2.271 117.782 115.700 -0.315 0.000 2.380 7 S HA -0.087 4.383 4.470 0.001 0.000 0.229 7 S C 0.490 174.798 174.600 -0.487 0.000 1.043 7 S CA 1.560 59.464 58.200 -0.493 0.000 1.038 7 S CB -0.042 62.568 63.200 -0.984 0.000 0.872 7 S HN 0.774 nan 8.310 nan 0.000 0.456 8 A N -0.343 122.161 122.820 -0.526 0.000 2.582 8 A HA 0.595 4.916 4.320 0.001 0.000 0.297 8 A C -1.500 176.032 177.584 -0.086 0.000 1.059 8 A CA -0.534 51.365 52.037 -0.231 0.000 0.705 8 A CB 1.303 20.230 19.000 -0.122 0.000 1.279 8 A HN 0.047 nan 8.150 nan 0.000 0.404 9 V N 2.875 122.797 119.914 0.012 0.000 2.443 9 V HA 0.532 4.652 4.120 0.001 0.000 0.293 9 V C -0.018 176.164 176.094 0.146 0.000 1.021 9 V CA -0.383 61.967 62.300 0.083 0.000 0.848 9 V CB 1.450 33.345 31.823 0.121 0.000 0.998 9 V HN 0.920 nan 8.190 nan 0.000 0.424 10 R N 4.930 125.534 120.500 0.175 0.000 2.732 10 R HA 0.733 5.073 4.340 0.001 0.000 0.278 10 R C -1.182 175.292 176.300 0.290 0.000 0.976 10 R CA -0.846 55.382 56.100 0.213 0.000 0.963 10 R CB 2.102 32.528 30.300 0.209 0.000 1.150 10 R HN 0.439 nan 8.270 nan 0.000 0.478 11 I N 1.406 122.132 120.570 0.260 0.000 2.465 11 I HA 0.549 4.720 4.170 0.001 0.000 0.291 11 I C -0.327 175.868 176.117 0.130 0.000 1.014 11 I CA -0.681 60.739 61.300 0.199 0.000 1.093 11 I CB 1.492 39.550 38.000 0.096 0.000 1.267 11 I HN 0.737 nan 8.210 nan 0.000 0.431 12 A N 6.054 128.924 122.820 0.084 0.000 2.435 12 A HA 0.907 5.227 4.320 0.001 0.000 0.304 12 A C -1.230 176.336 177.584 -0.031 0.000 1.064 12 A CA -0.533 51.546 52.037 0.069 0.000 0.727 12 A CB 2.062 21.187 19.000 0.208 0.000 1.284 12 A HN 0.381 nan 8.150 nan 0.000 0.415 13 V N 1.242 121.142 119.914 -0.023 0.000 2.709 13 V HA 0.666 4.787 4.120 0.001 0.000 0.308 13 V C -0.192 176.011 176.094 0.182 0.000 1.062 13 V CA -0.650 61.653 62.300 0.005 0.000 0.901 13 V CB 1.890 33.694 31.823 -0.032 0.000 1.003 13 V HN 0.946 nan 8.190 nan 0.000 0.425 14 R N 2.733 123.349 120.500 0.194 0.000 2.451 14 R HA 0.402 4.743 4.340 0.001 0.000 0.307 14 R C -0.367 176.045 176.300 0.187 0.000 0.965 14 R CA -0.506 55.759 56.100 0.275 0.000 0.865 14 R CB 1.624 32.078 30.300 0.257 0.000 1.174 14 R HN 0.939 nan 8.270 nan 0.000 0.455 15 E N 3.642 123.986 120.200 0.242 0.000 2.324 15 E HA 0.204 4.555 4.350 0.001 0.000 0.271 15 E C -0.736 175.928 176.600 0.106 0.000 1.028 15 E CA -0.245 56.269 56.400 0.191 0.000 0.890 15 E CB 1.003 30.896 29.700 0.321 0.000 1.004 15 E HN 0.656 nan 8.360 nan 0.000 0.431 16 A N 6.087 128.933 122.820 0.043 0.000 2.386 16 A HA 0.317 4.638 4.320 0.001 0.000 0.248 16 A C -2.124 175.454 177.584 -0.010 0.000 1.082 16 A CA -1.219 50.820 52.037 0.003 0.000 0.789 16 A CB 0.037 19.015 19.000 -0.037 0.000 1.025 16 A HN 0.624 nan 8.150 nan 0.000 0.490 17 P HA 0.016 nan 4.420 nan 0.000 0.271 17 P C -1.134 176.166 177.300 -0.000 0.000 1.218 17 P CA 0.233 63.340 63.100 0.012 0.000 0.780 17 P CB 0.326 32.022 31.700 -0.007 0.000 0.901 18 Y N 2.928 123.193 120.300 -0.059 0.000 2.365 18 Y HA 0.262 4.812 4.550 0.001 0.000 0.340 18 Y C 0.905 176.840 175.900 0.058 0.000 1.016 18 Y CA -0.541 57.516 58.100 -0.071 0.000 1.196 18 Y CB 0.497 38.929 38.460 -0.046 0.000 1.167 18 Y HN 0.246 nan 8.280 nan 0.000 0.509 19 R N 5.470 126.062 120.500 0.154 0.000 2.296 19 R HA 0.089 4.429 4.340 0.001 0.000 0.323 19 R C -0.327 176.204 176.300 0.386 0.000 1.067 19 R CA -0.158 56.075 56.100 0.221 0.000 0.946 19 R CB 0.109 30.493 30.300 0.141 0.000 0.991 19 R HN 0.761 nan 8.270 nan 0.000 0.448 20 Q N 2.733 122.719 119.800 0.310 0.000 2.421 20 Q HA 0.072 4.412 4.340 0.001 0.000 0.255 20 Q C -0.992 175.180 176.000 0.288 0.000 1.013 20 Q CA 0.033 56.011 55.803 0.291 0.000 0.895 20 Q CB 0.743 29.572 28.738 0.152 0.000 1.271 20 Q HN 0.535 nan 8.270 nan 0.000 0.460 21 F N 3.796 123.823 119.950 0.128 0.000 2.496 21 F HA 0.286 4.813 4.527 0.001 0.000 0.341 21 F C -0.689 175.142 175.800 0.051 0.000 1.134 21 F CA -1.241 56.806 58.000 0.078 0.000 0.968 21 F CB 1.098 40.147 39.000 0.081 0.000 1.205 21 F HN 0.729 nan 8.300 nan 0.000 0.436 22 L N 6.083 127.083 121.223 -0.372 0.000 3.597 22 L HA -0.158 4.182 4.340 0.001 0.000 0.440 22 L C 1.042 177.878 176.870 -0.057 0.000 1.277 22 L CA 1.401 56.092 54.840 -0.247 0.000 0.852 22 L CB -1.178 40.735 42.059 -0.244 0.000 1.708 22 L HN 1.184 nan 8.230 nan 0.000 0.885 23 G N -0.961 107.822 108.800 -0.028 0.000 2.267 23 G HA2 -0.366 3.594 3.960 0.001 0.000 0.257 23 G HA3 -0.366 3.594 3.960 0.001 0.000 0.257 23 G C 0.454 175.376 174.900 0.037 0.000 0.998 23 G CA 0.511 45.615 45.100 0.006 0.000 0.620 23 G HN 0.926 nan 8.290 nan 0.000 0.529 24 R N 0.090 120.634 120.500 0.074 0.000 2.312 24 R HA 0.706 5.047 4.340 0.001 0.000 0.311 24 R C -0.431 175.928 176.300 0.098 0.000 1.004 24 R CA -0.791 55.355 56.100 0.076 0.000 0.902 24 R CB 1.288 31.644 30.300 0.093 0.000 1.073 24 R HN 0.273 nan 8.270 nan 0.000 0.457 25 R N 3.073 123.578 120.500 0.008 0.000 2.358 25 R HA 0.180 4.521 4.340 0.001 0.000 0.309 25 R C -0.817 175.283 176.300 -0.333 0.000 1.026 25 R CA -0.358 55.683 56.100 -0.099 0.000 0.909 25 R CB 1.150 31.419 30.300 -0.051 0.000 1.153 25 R HN 0.754 nan 8.270 nan 0.000 0.515 26 E N 3.860 123.745 120.200 -0.525 0.000 2.392 26 E HA 0.149 4.499 4.350 0.001 0.000 0.259 26 E C -2.203 173.996 176.600 -0.668 0.000 1.108 26 E CA -1.752 54.373 56.400 -0.459 0.000 0.916 26 E CB 0.555 30.147 29.700 -0.181 0.000 0.989 26 E HN 0.386 nan 8.360 nan 0.000 0.432 27 P HA -0.065 nan 4.420 nan 0.000 0.267 27 P C -0.637 176.629 177.300 -0.057 0.000 1.200 27 P CA 0.169 63.175 63.100 -0.156 0.000 0.772 27 P CB 0.659 32.322 31.700 -0.062 0.000 0.855 28 S N 2.003 117.722 115.700 0.031 0.000 2.565 28 S HA 0.047 4.517 4.470 0.001 0.000 0.276 28 S C 1.255 175.913 174.600 0.096 0.000 1.326 28 S CA -0.586 57.702 58.200 0.147 0.000 1.045 28 S CB 0.373 63.666 63.200 0.156 0.000 0.918 28 S HN 0.290 nan 8.310 nan 0.000 0.505 29 V N 5.532 125.506 119.914 0.100 0.000 2.759 29 V HA 0.060 4.180 4.120 0.001 0.000 0.256 29 V C 0.563 176.669 176.094 0.019 0.000 1.080 29 V CA 1.311 63.647 62.300 0.059 0.000 1.101 29 V CB -0.100 31.759 31.823 0.061 0.000 0.698 29 V HN 0.707 nan 8.190 nan 0.000 0.477 30 V N 1.775 121.694 119.914 0.009 0.000 2.614 30 V HA 0.297 4.418 4.120 0.001 0.000 0.291 30 V C -0.053 175.979 176.094 -0.103 0.000 1.049 30 V CA -0.032 62.221 62.300 -0.078 0.000 1.038 30 V CB 1.067 32.848 31.823 -0.070 0.000 0.980 30 V HN 0.560 nan 8.190 nan 0.000 0.481 31 Q N 3.012 122.663 119.800 -0.248 0.000 2.375 31 Q HA 0.591 4.931 4.340 0.001 0.000 0.271 31 Q C -1.722 174.032 176.000 -0.410 0.000 1.074 31 Q CA -0.483 55.209 55.803 -0.185 0.000 0.808 31 Q CB 2.763 31.436 28.738 -0.109 0.000 1.327 31 Q HN 0.664 nan 8.270 nan 0.000 0.441 32 F N 2.989 122.877 119.950 -0.105 0.000 2.430 32 F HA 0.344 4.872 4.527 0.001 0.000 0.362 32 F C -1.863 173.767 175.800 -0.283 0.000 1.103 32 F CA -2.041 55.867 58.000 -0.153 0.000 1.045 32 F CB 0.950 39.897 39.000 -0.089 0.000 1.276 32 F HN 0.281 nan 8.300 nan 0.000 0.444 33 P HA 0.096 nan 4.420 nan 0.000 0.270 33 P C -2.315 174.553 177.300 -0.720 0.000 1.223 33 P CA -1.121 61.466 63.100 -0.854 0.000 0.785 33 P CB 0.758 31.425 31.700 -1.722 0.000 0.923 34 P HA -0.097 nan 4.420 nan 0.000 0.223 34 P C 0.671 177.927 177.300 -0.073 0.000 1.144 34 P CA 1.371 64.339 63.100 -0.221 0.000 0.783 34 P CB -0.366 31.295 31.700 -0.064 0.000 0.771 35 W N -2.459 118.866 121.300 0.042 0.000 3.239 35 W HA 0.462 5.123 4.660 0.001 0.000 0.348 35 W C 1.710 178.255 176.519 0.042 0.000 1.183 35 W CA 0.028 57.395 57.345 0.037 0.000 1.819 35 W CB -1.474 28.003 29.460 0.029 0.000 1.091 35 W HN -0.229 nan 8.180 nan 0.000 0.629 36 S N 1.623 117.247 115.700 -0.127 0.000 2.380 36 S HA -0.336 4.134 4.470 0.001 0.000 0.229 36 S C 1.152 175.808 174.600 0.094 0.000 1.043 36 S CA 2.123 60.318 58.200 -0.008 0.000 1.038 36 S CB -0.733 62.479 63.200 0.020 0.000 0.872 36 S HN 0.417 nan 8.310 nan 0.000 0.456 37 D N -0.390 120.062 120.400 0.087 0.000 2.837 37 D HA -0.149 4.492 4.640 0.001 0.000 0.230 37 D C 0.593 176.935 176.300 0.070 0.000 1.152 37 D CA 1.656 55.709 54.000 0.087 0.000 0.736 37 D CB -1.734 39.130 40.800 0.108 0.000 1.084 37 D HN 0.974 nan 8.370 nan 0.000 0.429 38 G N -0.402 108.441 108.800 0.071 0.000 2.225 38 G HA2 -0.392 3.568 3.960 0.001 0.000 0.267 38 G HA3 -0.392 3.568 3.960 0.001 0.000 0.267 38 G C 0.951 175.865 174.900 0.023 0.000 1.024 38 G CA 0.949 46.087 45.100 0.063 0.000 0.784 38 G HN 0.577 nan 8.290 nan 0.000 0.507 39 K N -1.062 119.369 120.400 0.053 0.000 2.567 39 K HA 0.221 4.541 4.320 0.001 0.000 0.218 39 K C 0.893 177.526 176.600 0.056 0.000 1.440 39 K CA 0.675 56.988 56.287 0.043 0.000 0.995 39 K CB 0.898 33.418 32.500 0.033 0.000 1.186 39 K HN 0.593 nan 8.250 nan 0.000 0.593 40 S N 1.248 116.963 115.700 0.026 0.000 2.600 40 S HA 0.780 5.250 4.470 0.001 0.000 0.300 40 S C -0.641 173.900 174.600 -0.099 0.000 1.087 40 S CA -0.922 57.202 58.200 -0.128 0.000 0.965 40 S CB 1.566 64.600 63.200 -0.277 0.000 1.089 40 S HN 0.240 nan 8.310 nan 0.000 0.496 41 L N -0.696 120.412 121.223 -0.191 0.000 2.466 41 L HA 0.767 5.107 4.340 0.001 0.000 0.258 41 L C -1.658 175.105 176.870 -0.178 0.000 0.973 41 L CA -1.239 53.404 54.840 -0.329 0.000 0.826 41 L CB 1.469 43.222 42.059 -0.511 0.000 1.372 41 L HN 0.693 nan 8.230 nan 0.000 0.409 42 I N 2.731 123.170 120.570 -0.218 0.000 2.404 42 I HA 0.656 4.826 4.170 0.001 0.000 0.293 42 I C -0.772 175.320 176.117 -0.042 0.000 0.992 42 I CA -0.937 60.316 61.300 -0.078 0.000 1.149 42 I CB 2.077 40.033 38.000 -0.075 0.000 1.315 42 I HN 0.359 nan 8.210 nan 0.000 0.446 43 V N 4.514 124.481 119.914 0.089 0.000 2.668 43 V HA 0.218 4.339 4.120 0.001 0.000 0.304 43 V C -0.194 175.972 176.094 0.119 0.000 1.071 43 V CA -0.496 61.861 62.300 0.095 0.000 0.894 43 V CB 1.725 33.621 31.823 0.123 0.000 1.008 43 V HN 0.931 nan 8.190 nan 0.000 0.425 44 D N 4.346 124.787 120.400 0.068 0.000 2.772 44 D HA -0.211 4.429 4.640 0.001 0.000 0.233 44 D C 1.014 177.339 176.300 0.041 0.000 1.143 44 D CA 1.324 55.360 54.000 0.059 0.000 0.700 44 D CB -0.156 40.692 40.800 0.080 0.000 1.076 44 D HN 0.800 nan 8.370 nan 0.000 0.430 45 Q N -2.839 116.977 119.800 0.027 0.000 2.374 45 Q HA -0.252 4.088 4.340 0.001 0.000 0.218 45 Q C -0.673 175.314 176.000 -0.022 0.000 0.691 45 Q CA 1.574 57.383 55.803 0.010 0.000 1.340 45 Q CB -2.828 25.916 28.738 0.009 0.000 1.498 45 Q HN 0.812 nan 8.270 nan 0.000 0.739 46 N N 0.955 119.637 118.700 -0.031 0.000 2.424 46 N HA 0.352 5.092 4.740 0.001 0.000 0.271 46 N C -0.687 174.683 175.510 -0.233 0.000 0.985 46 N CA -0.327 52.613 53.050 -0.183 0.000 0.921 46 N CB 1.314 39.659 38.487 -0.237 0.000 1.149 46 N HN 0.120 nan 8.380 nan 0.000 0.492 47 E N 3.419 123.438 120.200 -0.302 0.000 2.109 47 E HA 0.216 4.566 4.350 0.001 0.000 0.278 47 E C -1.218 175.095 176.600 -0.477 0.000 0.954 47 E CA -0.522 55.721 56.400 -0.262 0.000 0.779 47 E CB 0.602 30.225 29.700 -0.127 0.000 1.093 47 E HN 0.354 nan 8.360 nan 0.000 0.401 48 F N 2.611 122.348 119.950 -0.356 0.000 2.399 48 F HA 0.304 4.831 4.527 0.001 0.000 0.334 48 F C 0.027 175.314 175.800 -0.854 0.000 1.097 48 F CA -0.706 56.974 58.000 -0.533 0.000 1.076 48 F CB 1.040 39.719 39.000 -0.536 0.000 1.162 48 F HN 0.490 nan 8.300 nan 0.000 0.495 49 H N 2.923 121.642 119.070 -0.584 0.000 2.551 49 H HA 0.513 5.069 4.556 0.001 0.000 0.321 49 H C -0.942 174.072 175.328 -0.522 0.000 1.028 49 H CA -0.587 55.208 56.048 -0.422 0.000 1.215 49 H CB 0.711 30.359 29.762 -0.190 0.000 1.414 49 H HN 0.334 nan 8.280 nan 0.000 0.480 50 F N -0.264 119.768 119.950 0.136 0.000 2.782 50 F HA 0.250 4.777 4.527 0.001 0.000 0.366 50 F C 1.311 177.115 175.800 0.007 0.000 1.171 50 F CA -1.014 57.036 58.000 0.084 0.000 1.064 50 F CB 0.881 39.925 39.000 0.073 0.000 1.449 50 F HN 0.430 nan 8.300 nan 0.000 0.520 51 D N -1.221 119.302 120.400 0.205 0.000 2.323 51 D HA -0.023 4.617 4.640 0.001 0.000 0.209 51 D C -0.224 175.807 176.300 -0.448 0.000 0.973 51 D CA 1.321 55.269 54.000 -0.088 0.000 0.874 51 D CB 0.226 41.016 40.800 -0.017 0.000 0.930 51 D HN 0.253 nan 8.370 nan 0.000 0.521 52 H N -0.733 118.320 119.070 -0.028 0.000 3.179 52 H HA 0.413 4.969 4.556 0.001 0.000 0.331 52 H C -1.186 173.870 175.328 -0.453 0.000 1.013 52 H CA -0.543 55.276 56.048 -0.381 0.000 1.430 52 H CB 1.655 31.048 29.762 -0.615 0.000 1.895 52 H HN -0.124 nan 8.280 nan 0.000 0.468 53 A N 4.413 127.086 122.820 -0.245 0.000 2.399 53 A HA 0.535 4.855 4.320 0.001 0.000 0.327 53 A C -1.092 176.498 177.584 0.009 0.000 1.367 53 A CA -0.575 51.494 52.037 0.054 0.000 0.842 53 A CB -0.289 18.895 19.000 0.308 0.000 1.142 53 A HN 0.323 nan 8.150 nan 0.000 0.495 54 F N 4.239 124.327 119.950 0.231 0.000 2.391 54 F HA 0.415 4.942 4.527 0.001 0.000 0.359 54 F C -1.831 173.904 175.800 -0.109 0.000 1.122 54 F CA -2.689 55.328 58.000 0.027 0.000 1.120 54 F CB 1.127 40.152 39.000 0.041 0.000 1.142 54 F HN 0.351 nan 8.300 nan 0.000 0.483 55 P HA 0.118 nan 4.420 nan 0.000 0.274 55 P C 0.199 177.443 177.300 -0.092 0.000 1.237 55 P CA -0.197 62.584 63.100 -0.531 0.000 0.793 55 P CB 1.239 32.411 31.700 -0.879 0.000 0.977 56 A N 1.894 124.717 122.820 0.005 0.000 2.194 56 A HA -0.176 4.144 4.320 0.001 0.000 0.220 56 A C 2.160 179.749 177.584 0.009 0.000 1.162 56 A CA 2.276 54.336 52.037 0.039 0.000 0.674 56 A CB -1.715 17.322 19.000 0.061 0.000 0.789 56 A HN 0.637 nan 8.150 nan 0.000 0.470 57 T N -0.784 113.751 114.554 -0.032 0.000 3.055 57 T HA 0.110 4.460 4.350 0.001 0.000 0.265 57 T C 0.759 175.440 174.700 -0.031 0.000 1.111 57 T CA -0.047 62.035 62.100 -0.030 0.000 1.118 57 T CB -0.590 68.247 68.868 -0.050 0.000 0.909 57 T HN 0.225 nan 8.240 nan 0.000 0.501 58 I N 3.672 124.220 120.570 -0.038 0.000 2.752 58 I HA 0.134 4.305 4.170 0.001 0.000 0.287 58 I C 1.114 177.194 176.117 -0.061 0.000 1.188 58 I CA 0.075 61.339 61.300 -0.061 0.000 1.427 58 I CB 0.457 38.397 38.000 -0.101 0.000 1.365 58 I HN 0.365 nan 8.210 nan 0.000 0.585 59 S N 5.890 121.542 115.700 -0.079 0.000 2.672 59 S HA 0.248 4.719 4.470 0.001 0.000 0.276 59 S C 0.819 175.361 174.600 -0.096 0.000 1.207 59 S CA -0.715 57.446 58.200 -0.064 0.000 1.002 59 S CB 1.931 65.091 63.200 -0.067 0.000 0.998 59 S HN 0.538 nan 8.310 nan 0.000 0.542 60 Q N 0.962 120.716 119.800 -0.076 0.000 2.045 60 Q HA -0.214 4.127 4.340 0.001 0.000 0.206 60 Q C 1.639 177.585 176.000 -0.090 0.000 0.991 60 Q CA 2.378 58.115 55.803 -0.111 0.000 0.851 60 Q CB -0.828 27.819 28.738 -0.152 0.000 0.911 60 Q HN 0.969 nan 8.270 nan 0.000 0.418 61 D N 0.554 120.909 120.400 -0.075 0.000 2.106 61 D HA -0.180 4.460 4.640 0.001 0.000 0.191 61 D C 1.624 177.917 176.300 -0.012 0.000 0.997 61 D CA 1.654 55.641 54.000 -0.022 0.000 0.834 61 D CB 0.046 40.824 40.800 -0.036 0.000 0.956 61 D HN 0.328 nan 8.370 nan 0.000 0.448 62 E N -0.601 119.551 120.200 -0.079 0.000 2.153 62 E HA -0.174 4.176 4.350 0.001 0.000 0.194 62 E C 2.033 178.483 176.600 -0.251 0.000 0.988 62 E CA 0.595 56.924 56.400 -0.118 0.000 0.811 62 E CB -0.205 29.426 29.700 -0.116 0.000 0.746 62 E HN 0.391 nan 8.360 nan 0.000 0.466 63 M N 0.179 119.558 119.600 -0.368 0.000 2.200 63 M HA -0.129 4.351 4.480 0.001 0.000 0.265 63 M C 2.092 178.192 176.300 -0.334 0.000 1.066 63 M CA 1.390 56.294 55.300 -0.659 0.000 1.127 63 M CB -0.243 31.982 32.600 -0.625 0.000 1.379 63 M HN 0.128 nan 8.290 nan 0.000 0.420 64 Y N 1.575 121.727 120.300 -0.246 0.000 2.163 64 Y HA -0.196 4.354 4.550 0.001 0.000 0.288 64 Y C 2.173 178.002 175.900 -0.117 0.000 1.136 64 Y CA 2.014 60.020 58.100 -0.157 0.000 1.147 64 Y CB -0.580 37.804 38.460 -0.126 0.000 0.987 64 Y HN 0.363 nan 8.280 nan 0.000 0.509 65 Q N -0.249 119.420 119.800 -0.219 0.000 2.291 65 Q HA -0.117 4.224 4.340 0.001 0.000 0.206 65 Q C 2.202 178.066 176.000 -0.226 0.000 0.976 65 Q CA 1.080 56.732 55.803 -0.251 0.000 0.875 65 Q CB -0.155 28.562 28.738 -0.035 0.000 0.927 65 Q HN 0.637 nan 8.270 nan 0.000 0.450 66 A N 0.019 122.720 122.820 -0.197 0.000 1.942 66 A HA 0.014 4.334 4.320 0.001 0.000 0.209 66 A C 1.797 179.259 177.584 -0.204 0.000 1.214 66 A CA 0.325 52.293 52.037 -0.114 0.000 0.686 66 A CB -0.058 18.942 19.000 0.001 0.000 0.871 66 A HN 0.288 nan 8.150 nan 0.000 0.460 67 L N -0.889 120.178 121.223 -0.259 0.000 2.253 67 L HA 0.219 4.559 4.340 0.001 0.000 0.205 67 L C 1.615 178.378 176.870 -0.179 0.000 1.078 67 L CA 1.272 55.989 54.840 -0.205 0.000 0.805 67 L CB 0.091 42.096 42.059 -0.089 0.000 0.963 67 L HN 0.270 nan 8.230 nan 0.000 0.459 68 I N -1.672 118.702 120.570 -0.325 0.000 3.300 68 I HA 0.030 4.201 4.170 0.001 0.000 0.279 68 I C 2.173 178.029 176.117 -0.435 0.000 1.172 68 I CA 0.395 61.497 61.300 -0.330 0.000 1.431 68 I CB -1.102 36.757 38.000 -0.235 0.000 1.240 68 I HN 0.180 nan 8.210 nan 0.000 0.453 69 L N 2.975 123.737 121.223 -0.769 0.000 2.064 69 L HA -0.150 4.190 4.340 0.001 0.000 0.216 69 L C -0.597 176.133 176.870 -0.233 0.000 1.077 69 L CA 2.628 57.171 54.840 -0.494 0.000 0.766 69 L CB -1.898 39.901 42.059 -0.432 0.000 0.890 69 L HN 0.068 nan 8.230 nan 0.000 0.435 70 P HA -0.180 nan 4.420 nan 0.000 0.215 70 P C 2.144 179.335 177.300 -0.182 0.000 1.153 70 P CA 1.501 64.513 63.100 -0.146 0.000 0.853 70 P CB -0.061 31.578 31.700 -0.101 0.000 0.788 71 L N -1.354 119.754 121.223 -0.191 0.000 2.131 71 L HA -0.147 4.193 4.340 0.001 0.000 0.210 71 L C 2.297 179.077 176.870 -0.151 0.000 1.092 71 L CA 1.156 55.866 54.840 -0.217 0.000 0.759 71 L CB -1.037 40.937 42.059 -0.142 0.000 0.903 71 L HN -0.114 nan 8.230 nan 0.000 0.435 72 V N -0.166 119.690 119.914 -0.097 0.000 2.332 72 V HA -0.325 3.796 4.120 0.001 0.000 0.248 72 V C 2.155 178.223 176.094 -0.043 0.000 1.055 72 V CA 1.982 64.258 62.300 -0.039 0.000 1.038 72 V CB -0.571 31.255 31.823 0.005 0.000 0.651 72 V HN 0.483 nan 8.190 nan 0.000 0.450 73 D N -0.108 120.252 120.400 -0.067 0.000 2.123 73 D HA -0.156 4.484 4.640 0.001 0.000 0.196 73 D C 2.229 178.504 176.300 -0.041 0.000 0.992 73 D CA 1.088 55.058 54.000 -0.051 0.000 0.833 73 D CB -0.173 40.588 40.800 -0.065 0.000 0.954 73 D HN 0.340 nan 8.370 nan 0.000 0.455 74 K N 0.648 120.973 120.400 -0.125 0.000 2.097 74 K HA -0.083 4.237 4.320 0.001 0.000 0.205 74 K C 2.211 178.887 176.600 0.127 0.000 1.050 74 K CA 0.133 56.357 56.287 -0.105 0.000 0.938 74 K CB -0.584 31.554 32.500 -0.603 0.000 0.718 74 K HN 0.162 nan 8.250 nan 0.000 0.442 75 L N 1.286 122.531 121.223 0.036 0.000 2.017 75 L HA -0.101 4.239 4.340 0.001 0.000 0.208 75 L C 2.025 178.938 176.870 0.072 0.000 1.073 75 L CA 1.452 56.339 54.840 0.078 0.000 0.745 75 L CB -0.429 41.648 42.059 0.031 0.000 0.894 75 L HN 0.046 nan 8.230 nan 0.000 0.432 76 L N -0.834 120.411 121.223 0.036 0.000 2.275 76 L HA -0.154 4.187 4.340 0.001 0.000 0.215 76 L C 2.279 179.148 176.870 -0.001 0.000 1.119 76 L CA 0.993 55.840 54.840 0.011 0.000 0.790 76 L CB -0.597 41.462 42.059 0.000 0.000 0.919 76 L HN 0.388 nan 8.230 nan 0.000 0.443 77 E N -0.189 120.043 120.200 0.054 0.000 2.285 77 E HA -0.032 4.318 4.350 0.001 0.000 0.194 77 E C 1.494 178.016 176.600 -0.130 0.000 0.997 77 E CA 0.636 57.064 56.400 0.047 0.000 0.845 77 E CB 0.180 30.034 29.700 0.256 0.000 0.782 77 E HN 0.563 nan 8.360 nan 0.000 0.491 78 G N 0.106 108.843 108.800 -0.104 0.000 2.227 78 G HA2 -0.181 3.779 3.960 0.001 0.000 0.168 78 G HA3 -0.181 3.779 3.960 0.001 0.000 0.168 78 G C -0.100 174.763 174.900 -0.062 0.000 1.006 78 G CA -0.640 44.314 45.100 -0.243 0.000 0.684 78 G HN 0.084 nan 8.290 nan 0.000 0.489 79 F N 1.971 121.989 119.950 0.113 0.000 2.389 79 F HA 0.593 5.120 4.527 0.001 0.000 0.337 79 F C 0.863 176.739 175.800 0.127 0.000 1.112 79 F CA -0.547 57.546 58.000 0.154 0.000 1.192 79 F CB 0.798 39.925 39.000 0.212 0.000 1.185 79 F HN -0.099 nan 8.300 nan 0.000 0.552 80 Q N 2.057 122.041 119.800 0.306 0.000 2.286 80 Q HA 0.331 4.671 4.340 0.001 0.000 0.257 80 Q C -0.705 175.417 176.000 0.204 0.000 0.941 80 Q CA -0.142 55.764 55.803 0.171 0.000 0.912 80 Q CB 1.234 30.024 28.738 0.088 0.000 1.192 80 Q HN 0.603 nan 8.270 nan 0.000 0.410 81 C N 1.634 121.005 119.300 0.118 0.000 2.634 81 C HA 0.808 5.268 4.460 0.001 0.000 0.313 81 C C 0.020 175.030 174.990 0.034 0.000 1.198 81 C CA -0.622 58.454 59.018 0.098 0.000 1.605 81 C CB 1.979 29.743 27.740 0.039 0.000 2.196 81 C HN 0.738 nan 8.230 nan 0.000 0.486 82 T N 1.759 116.323 114.554 0.017 0.000 2.928 82 T HA 0.693 5.043 4.350 0.001 0.000 0.296 82 T C -0.641 174.023 174.700 -0.060 0.000 1.000 82 T CA -0.154 61.928 62.100 -0.030 0.000 0.989 82 T CB 1.573 70.410 68.868 -0.051 0.000 1.005 82 T HN 0.966 nan 8.240 nan 0.000 0.442 83 A N 3.513 126.308 122.820 -0.041 0.000 2.291 83 A HA 0.828 5.148 4.320 0.001 0.000 0.311 83 A C -0.808 176.770 177.584 -0.010 0.000 1.224 83 A CA -0.645 51.375 52.037 -0.028 0.000 0.821 83 A CB 0.564 19.567 19.000 0.005 0.000 1.172 83 A HN 0.857 nan 8.150 nan 0.000 0.494 84 L N 2.998 124.217 121.223 -0.007 0.000 2.333 84 L HA 0.810 5.150 4.340 0.001 0.000 0.280 84 L C -0.019 176.985 176.870 0.223 0.000 1.004 84 L CA -0.416 54.473 54.840 0.082 0.000 0.820 84 L CB 1.638 43.726 42.059 0.048 0.000 1.247 84 L HN 0.744 nan 8.230 nan 0.000 0.416 85 A N 4.522 127.464 122.820 0.203 0.000 2.288 85 A HA 0.676 4.996 4.320 0.001 0.000 0.320 85 A C -1.407 176.335 177.584 0.264 0.000 1.217 85 A CA -0.361 51.805 52.037 0.215 0.000 0.840 85 A CB 0.608 19.681 19.000 0.121 0.000 1.179 85 A HN 0.728 nan 8.150 nan 0.000 0.504 86 Y N 0.390 120.736 120.300 0.077 0.000 2.609 86 Y HA 0.894 5.444 4.550 0.001 0.000 0.342 86 Y C 0.107 176.012 175.900 0.009 0.000 1.058 86 Y CA -1.143 56.973 58.100 0.028 0.000 1.055 86 Y CB 0.937 39.374 38.460 -0.038 0.000 1.292 86 Y HN 1.690 nan 8.280 nan 0.000 0.476 87 G N 0.685 109.396 108.800 -0.149 0.000 2.369 87 G HA2 0.162 4.122 3.960 0.001 0.000 0.307 87 G HA3 0.162 4.122 3.960 0.001 0.000 0.307 87 G C -1.914 172.950 174.900 -0.061 0.000 1.327 87 G CA -0.863 44.103 45.100 -0.223 0.000 0.963 87 G HN 0.981 nan 8.290 nan 0.000 0.590 88 Q N -0.212 119.554 119.800 -0.057 0.000 2.428 88 Q HA 0.411 4.752 4.340 0.001 0.000 0.276 88 Q C 0.858 176.854 176.000 -0.007 0.000 1.059 88 Q CA 0.620 56.413 55.803 -0.018 0.000 0.923 88 Q CB 0.460 29.187 28.738 -0.018 0.000 1.283 88 Q HN 0.855 nan 8.270 nan 0.000 0.447 89 T N 1.722 116.279 114.554 0.005 0.000 2.940 89 T HA 0.277 4.627 4.350 0.001 0.000 0.309 89 T C 0.857 175.560 174.700 0.004 0.000 1.056 89 T CA 1.053 63.158 62.100 0.008 0.000 1.137 89 T CB -0.276 68.597 68.868 0.008 0.000 0.976 89 T HN 1.017 nan 8.240 nan 0.000 0.547 90 G N 3.125 111.929 108.800 0.007 0.000 2.147 90 G HA2 -0.266 3.694 3.960 0.001 0.000 0.244 90 G HA3 -0.266 3.694 3.960 0.001 0.000 0.244 90 G C 0.575 175.475 174.900 0.000 0.000 1.005 90 G CA 0.763 45.865 45.100 0.003 0.000 0.713 90 G HN 1.370 nan 8.290 nan 0.000 0.515 91 T N -2.633 111.921 114.554 0.001 0.000 3.105 91 T HA 0.485 4.835 4.350 0.001 0.000 0.253 91 T C 1.935 176.645 174.700 0.018 0.000 1.047 91 T CA 1.109 63.206 62.100 -0.006 0.000 0.944 91 T CB 0.729 69.582 68.868 -0.025 0.000 1.016 91 T HN 2.105 nan 8.240 nan 0.000 0.544 92 G N 1.880 110.704 108.800 0.040 0.000 2.132 92 G HA2 -0.266 3.694 3.960 0.001 0.000 0.228 92 G HA3 -0.266 3.694 3.960 0.001 0.000 0.228 92 G C 0.737 175.728 174.900 0.152 0.000 1.000 92 G CA 0.298 45.466 45.100 0.114 0.000 0.693 92 G HN 0.518 nan 8.290 nan 0.000 0.515 93 K N 0.188 120.644 120.400 0.092 0.000 2.002 93 K HA 0.000 4.320 4.320 0.001 0.000 0.209 93 K C 2.660 179.316 176.600 0.094 0.000 1.048 93 K CA 1.566 57.902 56.287 0.083 0.000 0.930 93 K CB -0.300 32.240 32.500 0.067 0.000 0.714 93 K HN 0.268 nan 8.250 nan 0.000 0.438 94 S N 0.313 116.072 115.700 0.099 0.000 2.368 94 S HA -0.175 4.295 4.470 0.001 0.000 0.225 94 S C 1.766 176.425 174.600 0.098 0.000 1.030 94 S CA 1.165 59.417 58.200 0.087 0.000 0.999 94 S CB -0.332 62.918 63.200 0.083 0.000 0.844 94 S HN 0.339 nan 8.310 nan 0.000 0.459 95 Y N 2.267 122.574 120.300 0.011 0.000 2.145 95 Y HA -0.150 4.400 4.550 0.001 0.000 0.286 95 Y C 2.485 178.393 175.900 0.013 0.000 1.145 95 Y CA 1.749 59.855 58.100 0.011 0.000 1.148 95 Y CB -0.723 37.746 38.460 0.014 0.000 0.981 95 Y HN 0.169 nan 8.280 nan 0.000 0.507 96 S N 0.040 115.742 115.700 0.003 0.000 2.382 96 S HA -0.150 4.320 4.470 0.001 0.000 0.228 96 S C 1.800 176.344 174.600 -0.093 0.000 1.027 96 S CA 1.533 59.683 58.200 -0.083 0.000 0.991 96 S CB -0.229 63.002 63.200 0.053 0.000 0.823 96 S HN 0.439 nan 8.310 nan 0.000 0.469 97 M N -0.039 119.535 119.600 -0.043 0.000 2.447 97 M HA 0.196 4.676 4.480 0.001 0.000 0.264 97 M C 1.407 177.659 176.300 -0.080 0.000 1.095 97 M CA 0.658 55.935 55.300 -0.038 0.000 1.125 97 M CB -1.360 31.238 32.600 -0.004 0.000 1.389 97 M HN 0.412 nan 8.290 nan 0.000 0.459 98 G N 1.455 110.190 108.800 -0.109 0.000 2.401 98 G HA2 -0.189 3.772 3.960 0.001 0.000 0.283 98 G HA3 -0.189 3.772 3.960 0.001 0.000 0.283 98 G C 0.403 175.244 174.900 -0.099 0.000 1.117 98 G CA 0.030 45.056 45.100 -0.123 0.000 1.051 98 G HN 0.281 nan 8.290 nan 0.000 0.510 99 M N 0.146 119.705 119.600 -0.068 0.000 2.502 99 M HA 0.129 4.609 4.480 0.001 0.000 0.243 99 M C 1.139 177.411 176.300 -0.048 0.000 1.130 99 M CA 0.714 55.972 55.300 -0.070 0.000 1.055 99 M CB -0.468 32.121 32.600 -0.017 0.000 1.457 99 M HN 0.278 nan 8.290 nan 0.000 0.488 100 T N 2.429 116.958 114.554 -0.042 0.000 2.882 100 T HA 0.311 4.661 4.350 0.001 0.000 0.287 100 T C -2.388 172.259 174.700 -0.089 0.000 0.992 100 T CA -1.121 60.956 62.100 -0.040 0.000 1.076 100 T CB 1.251 70.116 68.868 -0.005 0.000 0.961 100 T HN -0.034 nan 8.240 nan 0.000 0.490 101 P HA 0.050 nan 4.420 nan 0.000 0.256 101 P C -1.912 175.325 177.300 -0.106 0.000 1.173 101 P CA -0.883 62.003 63.100 -0.357 0.000 0.768 101 P CB 0.138 31.464 31.700 -0.623 0.000 0.758 102 P HA -0.228 nan 4.420 nan 0.000 0.216 102 P C 1.524 178.917 177.300 0.156 0.000 1.157 102 P CA 1.989 65.135 63.100 0.077 0.000 0.880 102 P CB -0.315 31.424 31.700 0.065 0.000 0.791 103 G N -0.725 108.284 108.800 0.349 0.000 2.586 103 G HA2 -0.221 3.740 3.960 0.001 0.000 0.215 103 G HA3 -0.221 3.740 3.960 0.001 0.000 0.215 103 G C 1.163 176.145 174.900 0.137 0.000 1.128 103 G CA 0.442 45.641 45.100 0.166 0.000 0.774 103 G HN 0.354 nan 8.290 nan 0.000 0.543 104 E N -0.656 119.646 120.200 0.169 0.000 2.476 104 E HA 0.231 4.581 4.350 0.001 0.000 0.199 104 E C 0.905 177.544 176.600 0.065 0.000 1.021 104 E CA -0.235 56.230 56.400 0.108 0.000 0.907 104 E CB 0.373 30.137 29.700 0.107 0.000 0.974 104 E HN 0.684 nan 8.360 nan 0.000 0.489 105 I N -2.596 118.014 120.570 0.066 0.000 3.108 105 I HA 0.397 4.567 4.170 0.001 0.000 0.312 105 I C -0.504 175.662 176.117 0.083 0.000 1.095 105 I CA -1.305 60.034 61.300 0.066 0.000 1.000 105 I CB 1.385 39.428 38.000 0.071 0.000 1.229 105 I HN -0.247 nan 8.210 nan 0.000 0.454 106 L N 2.595 123.898 121.223 0.134 0.000 2.436 106 L HA 0.291 4.631 4.340 0.001 0.000 0.265 106 L C -1.548 175.384 176.870 0.103 0.000 1.168 106 L CA -1.258 53.668 54.840 0.143 0.000 0.815 106 L CB 0.605 42.813 42.059 0.248 0.000 1.109 106 L HN 0.472 nan 8.230 nan 0.000 0.462 107 P HA -0.237 nan 4.420 nan 0.000 0.214 107 P C 0.980 178.246 177.300 -0.057 0.000 1.169 107 P CA 1.255 64.345 63.100 -0.016 0.000 0.908 107 P CB 0.018 31.702 31.700 -0.026 0.000 0.791 108 E N -1.480 118.658 120.200 -0.104 0.000 2.510 108 E HA -0.206 4.144 4.350 0.001 0.000 0.202 108 E C 0.952 177.358 176.600 -0.324 0.000 1.072 108 E CA 1.258 57.528 56.400 -0.217 0.000 0.883 108 E CB -1.102 28.438 29.700 -0.266 0.000 0.818 108 E HN 0.504 nan 8.360 nan 0.000 0.548 109 H N 0.097 119.165 119.070 -0.003 0.000 2.755 109 H HA 0.307 4.864 4.556 0.001 0.000 0.273 109 H C 0.580 175.823 175.328 -0.143 0.000 1.055 109 H CA -0.329 55.726 56.048 0.012 0.000 1.191 109 H CB 0.701 30.540 29.762 0.128 0.000 1.536 109 H HN 0.066 nan 8.280 nan 0.000 0.529 110 L N 1.282 122.475 121.223 -0.050 0.000 2.485 110 L HA 0.102 4.443 4.340 0.001 0.000 0.275 110 L C 1.377 178.116 176.870 -0.219 0.000 1.207 110 L CA 0.064 54.833 54.840 -0.119 0.000 0.855 110 L CB 0.565 42.558 42.059 -0.110 0.000 1.114 110 L HN 0.158 nan 8.230 nan 0.000 0.485 111 G N 2.136 110.795 108.800 -0.236 0.000 2.543 111 G HA2 0.363 4.324 3.960 0.001 0.000 0.290 111 G HA3 0.363 4.324 3.960 0.001 0.000 0.290 111 G C 0.998 175.782 174.900 -0.193 0.000 1.310 111 G CA -0.665 44.282 45.100 -0.255 0.000 1.025 111 G HN 0.654 nan 8.290 nan 0.000 0.502 112 I N -0.640 119.856 120.570 -0.125 0.000 2.118 112 I HA -0.207 3.963 4.170 0.001 0.000 0.241 112 I C 2.731 178.796 176.117 -0.087 0.000 1.070 112 I CA 0.956 62.229 61.300 -0.044 0.000 1.327 112 I CB -0.321 37.714 38.000 0.058 0.000 1.034 112 I HN 0.352 nan 8.210 nan 0.000 0.405 113 L N 2.143 123.318 121.223 -0.079 0.000 1.976 113 L HA -0.203 4.137 4.340 0.001 0.000 0.223 113 L C -0.339 176.478 176.870 -0.088 0.000 1.081 113 L CA 2.638 57.432 54.840 -0.077 0.000 0.784 113 L CB -1.832 40.169 42.059 -0.097 0.000 0.896 113 L HN 0.127 nan 8.230 nan 0.000 0.438 114 P HA -0.174 nan 4.420 nan 0.000 0.218 114 P C 1.512 178.715 177.300 -0.161 0.000 1.149 114 P CA 1.586 64.625 63.100 -0.101 0.000 0.817 114 P CB -0.168 31.475 31.700 -0.095 0.000 0.785 115 R N 0.067 120.387 120.500 -0.300 0.000 2.081 115 R HA -0.038 4.302 4.340 0.001 0.000 0.235 115 R C 2.574 178.586 176.300 -0.480 0.000 1.131 115 R CA 1.588 57.358 56.100 -0.550 0.000 0.960 115 R CB -0.961 28.690 30.300 -1.081 0.000 0.856 115 R HN 0.144 nan 8.270 nan 0.000 0.436 116 A N 1.014 123.679 122.820 -0.259 0.000 1.902 116 A HA -0.148 4.173 4.320 0.001 0.000 0.217 116 A C 2.045 179.659 177.584 0.051 0.000 1.181 116 A CA 0.992 53.068 52.037 0.065 0.000 0.623 116 A CB -0.425 18.667 19.000 0.154 0.000 0.818 116 A HN 0.223 nan 8.150 nan 0.000 0.443 117 L N 0.150 121.393 121.223 0.033 0.000 2.083 117 L HA -0.027 4.313 4.340 0.001 0.000 0.209 117 L C 2.368 179.359 176.870 0.203 0.000 1.083 117 L CA 2.074 56.992 54.840 0.131 0.000 0.752 117 L CB -0.949 41.200 42.059 0.150 0.000 0.899 117 L HN 0.314 nan 8.230 nan 0.000 0.433 118 G N -1.341 107.507 108.800 0.080 0.000 2.418 118 G HA2 -0.249 3.711 3.960 0.001 0.000 0.217 118 G HA3 -0.249 3.711 3.960 0.001 0.000 0.217 118 G C 1.348 176.309 174.900 0.103 0.000 1.158 118 G CA 0.770 45.914 45.100 0.074 0.000 0.771 118 G HN 0.383 nan 8.290 nan 0.000 0.545 119 D N 0.495 120.944 120.400 0.081 0.000 2.117 119 D HA -0.036 4.604 4.640 0.001 0.000 0.198 119 D C 2.616 178.968 176.300 0.086 0.000 0.982 119 D CA 0.411 54.471 54.000 0.101 0.000 0.828 119 D CB -0.028 40.867 40.800 0.158 0.000 0.967 119 D HN 0.339 nan 8.370 nan 0.000 0.464 120 I N 0.187 120.799 120.570 0.071 0.000 2.142 120 I HA -0.283 3.887 4.170 0.001 0.000 0.240 120 I C 2.217 178.314 176.117 -0.033 0.000 1.078 120 I CA 0.913 62.207 61.300 -0.009 0.000 1.343 120 I CB -0.272 37.684 38.000 -0.073 0.000 1.046 120 I HN -0.108 nan 8.210 nan 0.000 0.405 121 F N 0.994 120.950 119.950 0.009 0.000 2.216 121 F HA -0.222 4.305 4.527 0.000 0.000 0.300 121 F C 2.557 178.361 175.800 0.005 0.000 1.085 121 F CA 1.717 59.720 58.000 0.004 0.000 1.326 121 F CB -0.327 38.671 39.000 -0.003 0.000 1.027 121 F HN 0.115 nan 8.300 nan 0.000 0.497 122 E N -0.070 120.240 120.200 0.183 0.000 2.072 122 E HA -0.147 4.203 4.350 0.001 0.000 0.190 122 E C 2.320 178.963 176.600 0.072 0.000 0.982 122 E CA 0.894 57.360 56.400 0.110 0.000 0.803 122 E CB 0.054 29.802 29.700 0.081 0.000 0.755 122 E HN 0.289 nan 8.360 nan 0.000 0.453 123 R N -0.246 120.286 120.500 0.052 0.000 2.115 123 R HA -0.034 4.307 4.340 0.001 0.000 0.226 123 R C 2.347 178.657 176.300 0.017 0.000 1.100 123 R CA 0.920 57.038 56.100 0.029 0.000 0.980 123 R CB 0.007 30.318 30.300 0.018 0.000 0.875 123 R HN 0.106 nan 8.270 nan 0.000 0.445 124 V N 0.374 120.291 119.914 0.005 0.000 2.358 124 V HA -0.199 3.921 4.120 0.001 0.000 0.246 124 V C 1.989 178.098 176.094 0.024 0.000 1.047 124 V CA 2.041 64.334 62.300 -0.013 0.000 1.035 124 V CB -0.390 31.384 31.823 -0.082 0.000 0.658 124 V HN 0.348 nan 8.190 nan 0.000 0.452 125 T N 0.391 114.982 114.554 0.062 0.000 2.962 125 T HA -0.069 4.281 4.350 0.001 0.000 0.270 125 T C 1.909 176.636 174.700 0.044 0.000 1.088 125 T CA 1.233 63.375 62.100 0.070 0.000 1.127 125 T CB -0.302 68.625 68.868 0.099 0.000 0.883 125 T HN 0.542 nan 8.240 nan 0.000 0.493 126 A N 1.461 124.303 122.820 0.037 0.000 2.121 126 A HA -0.012 4.308 4.320 0.001 0.000 0.218 126 A C 2.194 179.789 177.584 0.019 0.000 1.154 126 A CA 0.775 52.828 52.037 0.027 0.000 0.679 126 A CB -0.279 18.735 19.000 0.024 0.000 0.795 126 A HN 0.300 nan 8.150 nan 0.000 0.458 127 R N -0.600 119.911 120.500 0.018 0.000 2.310 127 R HA 0.031 4.372 4.340 0.001 0.000 0.202 127 R C 0.916 177.225 176.300 0.014 0.000 0.933 127 R CA 0.257 56.364 56.100 0.012 0.000 1.054 127 R CB 0.121 30.425 30.300 0.007 0.000 0.985 127 R HN 0.488 nan 8.270 nan 0.000 0.489 128 Q N 0.294 120.106 119.800 0.019 0.000 2.389 128 Q HA -0.032 4.309 4.340 0.001 0.000 0.204 128 Q C 1.400 177.409 176.000 0.014 0.000 0.944 128 Q CA 0.707 56.521 55.803 0.018 0.000 0.908 128 Q CB 0.291 29.043 28.738 0.023 0.000 1.002 128 Q HN 0.266 nan 8.270 nan 0.000 0.493 129 E N 0.714 120.922 120.200 0.014 0.000 2.204 129 E HA -0.106 4.245 4.350 0.001 0.000 0.194 129 E C 0.592 177.197 176.600 0.009 0.000 0.989 129 E CA 0.572 56.979 56.400 0.011 0.000 0.824 129 E CB -0.114 29.592 29.700 0.011 0.000 0.756 129 E HN 0.411 nan 8.360 nan 0.000 0.477 130 N N 0.936 119.642 118.700 0.009 0.000 2.642 130 N HA 0.038 4.778 4.740 0.001 0.000 0.308 130 N C -0.922 174.593 175.510 0.008 0.000 1.914 130 N CA -0.250 52.804 53.050 0.007 0.000 0.893 130 N CB -0.077 38.414 38.487 0.006 0.000 1.322 130 N HN -0.167 nan 8.380 nan 0.000 0.490 131 N N 2.528 121.233 118.700 0.009 0.000 2.182 131 N HA -0.167 4.573 4.740 0.001 0.000 0.283 131 N C -0.214 175.301 175.510 0.008 0.000 1.380 131 N CA 1.085 54.140 53.050 0.009 0.000 0.874 131 N CB 0.318 38.811 38.487 0.009 0.000 1.190 131 N HN 0.564 nan 8.380 nan 0.000 0.494 132 K N 0.877 121.281 120.400 0.008 0.000 1.850 132 K HA 0.408 4.729 4.320 0.001 0.000 0.251 132 K C -0.963 175.641 176.600 0.008 0.000 0.971 132 K CA -0.942 55.349 56.287 0.007 0.000 0.853 132 K CB 0.453 32.956 32.500 0.004 0.000 1.870 132 K HN -0.002 nan 8.250 nan 0.000 0.704 133 D N 1.529 121.934 120.400 0.008 0.000 2.662 133 D HA 0.012 4.652 4.640 0.001 0.000 0.233 133 D C 0.016 176.324 176.300 0.013 0.000 1.129 133 D CA 0.719 54.726 54.000 0.011 0.000 0.851 133 D CB 0.453 41.261 40.800 0.012 0.000 1.152 133 D HN 0.619 nan 8.370 nan 0.000 0.507 134 A N 3.586 126.416 122.820 0.016 0.000 2.531 134 A HA 0.295 4.616 4.320 0.001 0.000 0.236 134 A C 0.471 178.067 177.584 0.020 0.000 1.062 134 A CA 0.121 52.168 52.037 0.018 0.000 0.760 134 A CB 0.255 19.267 19.000 0.020 0.000 0.995 134 A HN 0.594 nan 8.150 nan 0.000 0.501 135 I N 0.290 120.867 120.570 0.012 0.000 2.785 135 I HA 0.514 4.685 4.170 0.001 0.000 0.302 135 I C -0.315 175.791 176.117 -0.017 0.000 1.069 135 I CA -0.740 60.563 61.300 0.005 0.000 1.045 135 I CB 2.280 40.272 38.000 -0.013 0.000 1.236 135 I HN 0.709 nan 8.210 nan 0.000 0.429 136 Q N 3.267 123.052 119.800 -0.026 0.000 2.285 136 Q HA 0.527 4.868 4.340 0.001 0.000 0.269 136 Q C -1.892 173.969 176.000 -0.232 0.000 1.030 136 Q CA -0.506 55.205 55.803 -0.153 0.000 0.788 136 Q CB 2.262 30.890 28.738 -0.184 0.000 1.266 136 Q HN 0.445 nan 8.270 nan 0.000 0.438 137 V N 5.096 124.797 119.914 -0.355 0.000 2.481 137 V HA 0.576 4.697 4.120 0.001 0.000 0.286 137 V C -0.828 175.062 176.094 -0.340 0.000 1.042 137 V CA -0.290 61.846 62.300 -0.273 0.000 0.928 137 V CB 0.687 32.236 31.823 -0.456 0.000 0.986 137 V HN 0.756 nan 8.190 nan 0.000 0.462 138 Y N 1.471 121.790 120.300 0.033 0.000 2.634 138 Y HA 0.847 5.397 4.550 0.000 0.000 0.340 138 Y C 0.152 176.164 175.900 0.186 0.000 1.058 138 Y CA -0.964 57.183 58.100 0.077 0.000 1.081 138 Y CB 2.134 40.602 38.460 0.013 0.000 1.295 138 Y HN 0.706 nan 8.280 nan 0.000 0.487 139 A N 0.810 123.858 122.820 0.380 0.000 2.486 139 A HA 0.786 5.106 4.320 0.001 0.000 0.300 139 A C -1.125 176.642 177.584 0.305 0.000 1.048 139 A CA -0.528 51.694 52.037 0.307 0.000 0.696 139 A CB 1.302 20.402 19.000 0.168 0.000 1.278 139 A HN 0.844 nan 8.150 nan 0.000 0.405 140 S N 0.829 116.718 115.700 0.315 0.000 2.548 140 S HA 0.841 5.312 4.470 0.001 0.000 0.286 140 S C -1.270 173.498 174.600 0.279 0.000 1.098 140 S CA -0.556 57.818 58.200 0.290 0.000 0.930 140 S CB 1.660 65.079 63.200 0.365 0.000 1.070 140 S HN 1.240 nan 8.310 nan 0.000 0.480 141 F N 2.378 122.386 119.950 0.097 0.000 2.553 141 F HA 0.646 5.174 4.527 0.000 0.000 0.335 141 F C -1.337 174.512 175.800 0.082 0.000 1.148 141 F CA -1.965 56.079 58.000 0.074 0.000 0.963 141 F CB 0.737 39.765 39.000 0.045 0.000 1.217 141 F HN 0.653 nan 8.300 nan 0.000 0.441 142 I N 4.645 125.512 120.570 0.495 0.000 2.474 142 I HA 0.365 4.536 4.170 0.001 0.000 0.294 142 I C -0.625 175.657 176.117 0.275 0.000 1.005 142 I CA -0.721 60.741 61.300 0.271 0.000 1.113 142 I CB 2.311 40.429 38.000 0.196 0.000 1.289 142 I HN 0.526 nan 8.210 nan 0.000 0.436 143 E N 6.759 127.077 120.200 0.197 0.000 2.212 143 E HA 0.575 4.925 4.350 0.001 0.000 0.268 143 E C -1.528 175.267 176.600 0.325 0.000 0.902 143 E CA -0.647 55.885 56.400 0.220 0.000 0.779 143 E CB 2.003 31.755 29.700 0.086 0.000 1.172 143 E HN 0.504 nan 8.360 nan 0.000 0.409 144 I N 4.630 125.398 120.570 0.331 0.000 2.382 144 I HA 0.246 4.416 4.170 0.001 0.000 0.286 144 I C -1.400 174.976 176.117 0.431 0.000 1.002 144 I CA -0.887 60.628 61.300 0.358 0.000 1.135 144 I CB 1.096 39.286 38.000 0.317 0.000 1.288 144 I HN 0.525 nan 8.210 nan 0.000 0.448 145 Y N 7.219 127.716 120.300 0.327 0.000 2.329 145 Y HA 0.360 4.910 4.550 0.000 0.000 0.328 145 Y C 0.109 176.148 175.900 0.233 0.000 0.992 145 Y CA -1.367 56.876 58.100 0.238 0.000 1.151 145 Y CB 0.832 39.410 38.460 0.196 0.000 1.150 145 Y HN 0.600 nan 8.280 nan 0.000 0.450 146 N N 5.591 124.194 118.700 -0.161 0.000 2.708 146 N HA -0.195 4.545 4.740 0.001 0.000 0.255 146 N C -0.626 174.847 175.510 -0.061 0.000 1.046 146 N CA 1.325 54.240 53.050 -0.224 0.000 0.715 146 N CB -0.448 37.747 38.487 -0.488 0.000 0.895 146 N HN 0.856 nan 8.380 nan 0.000 0.545 147 E N -1.499 118.716 120.200 0.026 0.000 2.328 147 E HA -0.239 4.112 4.350 0.001 0.000 0.233 147 E C -0.467 176.123 176.600 -0.016 0.000 1.219 147 E CA 1.287 57.700 56.400 0.021 0.000 0.717 147 E CB -0.792 28.908 29.700 -0.001 0.000 1.210 147 E HN 0.614 nan 8.360 nan 0.000 0.381 148 K N 0.220 120.614 120.400 -0.010 0.000 2.553 148 K HA 0.326 4.646 4.320 0.001 0.000 0.250 148 K C -2.655 173.778 176.600 -0.279 0.000 0.953 148 K CA -1.654 54.529 56.287 -0.175 0.000 0.800 148 K CB 3.052 35.414 32.500 -0.229 0.000 1.243 148 K HN -0.160 nan 8.250 nan 0.000 0.435 149 P HA 0.298 nan 4.420 nan 0.000 0.284 149 P C -1.128 175.863 177.300 -0.515 0.000 1.253 149 P CA -0.347 62.610 63.100 -0.239 0.000 0.800 149 P CB 0.550 32.179 31.700 -0.118 0.000 0.961 150 F N 0.900 120.873 119.950 0.038 0.000 2.536 150 F HA 0.201 4.729 4.527 0.000 0.000 0.322 150 F C 0.553 176.347 175.800 -0.010 0.000 1.144 150 F CA -0.644 57.359 58.000 0.006 0.000 0.924 150 F CB 1.553 40.554 39.000 0.003 0.000 1.181 150 F HN 0.184 nan 8.300 nan 0.000 0.438 151 D N 3.868 124.351 120.400 0.138 0.000 2.402 151 D HA 0.107 4.747 4.640 0.001 0.000 0.235 151 D C 0.754 177.088 176.300 0.056 0.000 1.226 151 D CA 0.035 54.086 54.000 0.085 0.000 0.918 151 D CB 0.822 41.655 40.800 0.055 0.000 1.043 151 D HN 0.382 nan 8.370 nan 0.000 0.506 152 L N 3.893 125.107 121.223 -0.014 0.000 2.551 152 L HA -0.053 4.288 4.340 0.001 0.000 0.228 152 L C 1.813 178.640 176.870 -0.072 0.000 1.153 152 L CA 0.603 55.361 54.840 -0.137 0.000 0.851 152 L CB -0.266 41.505 42.059 -0.481 0.000 0.959 152 L HN 0.460 nan 8.230 nan 0.000 0.451 153 L N -1.892 119.340 121.223 0.015 0.000 2.556 153 L HA 0.341 4.681 4.340 0.001 0.000 0.226 153 L C 1.527 178.425 176.870 0.047 0.000 1.089 153 L CA 0.200 55.068 54.840 0.046 0.000 0.864 153 L CB -0.706 41.413 42.059 0.100 0.000 1.067 153 L HN 0.145 nan 8.230 nan 0.000 0.477 154 G N -1.141 107.685 108.800 0.045 0.000 2.553 154 G HA2 0.262 4.223 3.960 0.001 0.000 0.278 154 G HA3 0.262 4.223 3.960 0.001 0.000 0.278 154 G C 0.823 175.753 174.900 0.051 0.000 1.349 154 G CA 0.411 45.538 45.100 0.046 0.000 1.037 154 G HN 0.253 nan 8.290 nan 0.000 0.508 155 S N -2.245 113.488 115.700 0.055 0.000 2.575 155 S HA 0.092 4.563 4.470 0.001 0.000 0.215 155 S C 0.990 175.655 174.600 0.108 0.000 0.966 155 S CA 0.694 58.935 58.200 0.070 0.000 0.911 155 S CB 0.056 63.293 63.200 0.061 0.000 0.780 155 S HN 0.941 nan 8.310 nan 0.000 0.514 156 T N -0.802 113.806 114.554 0.090 0.000 3.630 156 T HA 0.406 4.757 4.350 0.001 0.000 0.238 156 T C -2.101 172.620 174.700 0.034 0.000 1.195 156 T CA -1.170 60.975 62.100 0.075 0.000 1.433 156 T CB 1.081 69.912 68.868 -0.061 0.000 0.940 156 T HN 0.051 nan 8.240 nan 0.000 0.641 157 P HA -0.067 nan 4.420 nan 0.000 0.239 157 P C 0.835 178.231 177.300 0.161 0.000 1.184 157 P CA 0.841 64.011 63.100 0.116 0.000 0.760 157 P CB -0.309 31.416 31.700 0.042 0.000 0.884 158 H N -3.631 115.493 119.070 0.089 0.000 2.595 158 H HA 0.280 4.836 4.556 0.000 0.000 0.265 158 H C 0.856 176.349 175.328 0.274 0.000 0.953 158 H CA -0.229 55.867 56.048 0.079 0.000 1.197 158 H CB -0.308 29.466 29.762 0.020 0.000 1.438 158 H HN -0.123 nan 8.280 nan 0.000 0.531 159 M N 2.711 122.123 119.600 -0.314 0.000 2.105 159 M HA 0.284 4.764 4.480 0.001 0.000 0.350 159 M C -2.516 173.779 176.300 -0.009 0.000 1.308 159 M CA -2.926 52.273 55.300 -0.169 0.000 1.108 159 M CB 0.792 33.200 32.600 -0.320 0.000 1.622 159 M HN 0.057 nan 8.290 nan 0.000 0.468 160 P HA 0.134 nan 4.420 nan 0.000 0.265 160 P C -0.143 176.989 177.300 -0.279 0.000 1.193 160 P CA 0.341 63.165 63.100 -0.460 0.000 0.765 160 P CB 0.523 32.021 31.700 -0.336 0.000 0.823 161 M N 1.456 120.874 119.600 -0.302 0.000 2.114 161 M HA 0.275 4.755 4.480 0.001 0.000 0.280 161 M C 0.229 176.447 176.300 -0.137 0.000 1.209 161 M CA -0.506 54.696 55.300 -0.164 0.000 1.044 161 M CB 0.459 32.985 32.600 -0.124 0.000 1.404 161 M HN 0.032 nan 8.290 nan 0.000 0.499 162 V N -0.017 119.843 119.914 -0.089 0.000 3.193 162 V HA 0.382 4.502 4.120 0.001 0.000 0.320 162 V C 0.879 176.939 176.094 -0.057 0.000 1.112 162 V CA -0.307 61.951 62.300 -0.069 0.000 1.026 162 V CB 1.326 33.118 31.823 -0.051 0.000 1.128 162 V HN 1.038 nan 8.190 nan 0.000 0.452 163 A N 0.807 123.601 122.820 -0.045 0.000 1.978 163 A HA -0.067 4.253 4.320 0.001 0.000 0.220 163 A C 2.128 179.691 177.584 -0.035 0.000 1.170 163 A CA 2.294 54.310 52.037 -0.035 0.000 0.636 163 A CB -0.640 18.345 19.000 -0.024 0.000 0.810 163 A HN 1.150 nan 8.150 nan 0.000 0.448 164 A N -0.650 122.149 122.820 -0.034 0.000 1.878 164 A HA 0.047 4.367 4.320 0.001 0.000 0.213 164 A C 2.122 179.686 177.584 -0.034 0.000 1.192 164 A CA 1.518 53.535 52.037 -0.034 0.000 0.619 164 A CB -0.367 18.615 19.000 -0.029 0.000 0.837 164 A HN 0.395 nan 8.150 nan 0.000 0.446 165 R N -0.130 120.349 120.500 -0.035 0.000 2.159 165 R HA -0.114 4.226 4.340 0.001 0.000 0.237 165 R C 1.862 178.145 176.300 -0.028 0.000 1.131 165 R CA 1.698 57.779 56.100 -0.032 0.000 0.982 165 R CB -1.464 28.814 30.300 -0.037 0.000 0.868 165 R HN 0.581 nan 8.270 nan 0.000 0.453 166 C N -0.033 119.248 119.300 -0.031 0.000 2.393 166 C HA -0.141 4.319 4.460 0.001 0.000 0.276 166 C C 1.601 176.587 174.990 -0.008 0.000 1.215 166 C CA 0.927 59.933 59.018 -0.020 0.000 1.743 166 C CB -0.837 26.888 27.740 -0.024 0.000 2.044 166 C HN 0.521 nan 8.230 nan 0.000 0.464 167 Q N -0.059 119.728 119.800 -0.022 0.000 2.292 167 Q HA 0.163 4.503 4.340 0.001 0.000 0.247 167 Q C 1.540 177.529 176.000 -0.019 0.000 0.911 167 Q CA 0.333 56.124 55.803 -0.020 0.000 0.948 167 Q CB -0.102 28.608 28.738 -0.048 0.000 1.093 167 Q HN 0.376 nan 8.270 nan 0.000 0.428 168 R N -0.582 119.907 120.500 -0.017 0.000 2.504 168 R HA 0.101 4.441 4.340 0.001 0.000 0.341 168 R C -0.374 175.909 176.300 -0.027 0.000 0.905 168 R CA 0.004 56.086 56.100 -0.029 0.000 1.133 168 R CB -0.257 30.025 30.300 -0.030 0.000 1.704 168 R HN 0.497 nan 8.270 nan 0.000 0.503 169 C N 2.034 121.330 119.300 -0.007 0.000 2.812 169 C HA 0.174 4.635 4.460 0.001 0.000 0.395 169 C C 1.501 176.487 174.990 -0.006 0.000 1.256 169 C CA -0.399 58.624 59.018 0.008 0.000 1.962 169 C CB -0.708 27.058 27.740 0.043 0.000 2.701 169 C HN 0.528 nan 8.230 nan 0.000 0.702 170 T N -0.527 114.035 114.554 0.014 0.000 2.902 170 T HA 0.264 4.614 4.350 0.001 0.000 0.301 170 T C -0.224 174.484 174.700 0.015 0.000 1.012 170 T CA -0.427 61.680 62.100 0.013 0.000 1.151 170 T CB -0.299 68.594 68.868 0.041 0.000 0.946 170 T HN 0.863 nan 8.240 nan 0.000 0.542 171 C N 5.821 125.103 119.300 -0.030 0.000 2.293 171 C HA 0.496 4.956 4.460 0.001 0.000 0.323 171 C C 0.373 175.447 174.990 0.140 0.000 1.240 171 C CA -1.029 57.974 59.018 -0.026 0.000 1.497 171 C CB -0.603 26.932 27.740 -0.341 0.000 2.171 171 C HN 0.867 nan 8.230 nan 0.000 0.465 172 L N 5.700 127.032 121.223 0.183 0.000 2.292 172 L HA 0.367 4.707 4.340 0.001 0.000 0.284 172 L C -2.145 174.816 176.870 0.151 0.000 1.065 172 L CA -1.513 53.429 54.840 0.171 0.000 0.806 172 L CB 0.961 43.109 42.059 0.147 0.000 1.175 172 L HN 0.299 nan 8.230 nan 0.000 0.431 173 P HA 0.156 nan 4.420 nan 0.000 0.269 173 P C -0.992 176.106 177.300 -0.338 0.000 1.209 173 P CA 0.026 62.957 63.100 -0.281 0.000 0.776 173 P CB 0.575 32.118 31.700 -0.262 0.000 0.876 174 L N 3.377 124.388 121.223 -0.352 0.000 2.372 174 L HA 0.326 4.666 4.340 0.001 0.000 0.274 174 L C 1.114 177.947 176.870 -0.061 0.000 0.988 174 L CA -0.566 54.183 54.840 -0.152 0.000 0.833 174 L CB 1.508 43.670 42.059 0.172 0.000 1.236 174 L HN 0.554 nan 8.230 nan 0.000 0.410 175 H N 0.389 119.534 119.070 0.123 0.000 2.520 175 H HA 0.177 4.733 4.556 0.000 0.000 0.279 175 H C 0.669 175.980 175.328 -0.029 0.000 0.990 175 H CA 0.209 56.316 56.048 0.097 0.000 1.288 175 H CB 1.088 30.856 29.762 0.009 0.000 1.446 175 H HN 0.478 nan 8.280 nan 0.000 0.538 176 S N 0.579 116.153 115.700 -0.210 0.000 2.546 176 S HA 0.129 4.600 4.470 0.001 0.000 0.274 176 S C 0.920 175.011 174.600 -0.849 0.000 1.121 176 S CA -0.772 57.030 58.200 -0.663 0.000 0.887 176 S CB 2.238 65.265 63.200 -0.288 0.000 1.094 176 S HN 0.378 nan 8.310 nan 0.000 0.474 177 Q N 2.598 121.699 119.800 -1.165 0.000 2.364 177 Q HA -0.005 4.335 4.340 0.001 0.000 0.209 177 Q C 1.509 177.384 176.000 -0.208 0.000 0.977 177 Q CA 1.520 57.008 55.803 -0.525 0.000 0.885 177 Q CB -0.372 28.184 28.738 -0.304 0.000 0.941 177 Q HN 0.720 nan 8.270 nan 0.000 0.464 178 A N 1.483 124.175 122.820 -0.213 0.000 2.119 178 A HA -0.113 4.208 4.320 0.001 0.000 0.216 178 A C 1.352 178.924 177.584 -0.020 0.000 1.152 178 A CA 1.009 52.992 52.037 -0.090 0.000 0.708 178 A CB -0.090 18.853 19.000 -0.096 0.000 0.805 178 A HN 0.339 nan 8.150 nan 0.000 0.460 179 D N -0.276 120.105 120.400 -0.032 0.000 2.348 179 D HA -0.093 4.547 4.640 0.001 0.000 0.216 179 D C 1.708 178.079 176.300 0.119 0.000 0.970 179 D CA 0.571 54.600 54.000 0.049 0.000 0.889 179 D CB -0.127 40.685 40.800 0.021 0.000 0.912 179 D HN 0.420 nan 8.370 nan 0.000 0.524 180 L N 1.136 122.409 121.223 0.083 0.000 1.990 180 L HA -0.237 4.103 4.340 0.001 0.000 0.213 180 L C 2.290 179.221 176.870 0.102 0.000 1.072 180 L CA 1.894 56.782 54.840 0.080 0.000 0.755 180 L CB -0.775 41.309 42.059 0.042 0.000 0.889 180 L HN 0.124 nan 8.230 nan 0.000 0.432 181 H N -1.179 117.913 119.070 0.038 0.000 2.292 181 H HA -0.317 4.239 4.556 0.000 0.000 0.292 181 H C 2.308 177.686 175.328 0.083 0.000 1.100 181 H CA 2.502 58.577 56.048 0.046 0.000 1.238 181 H CB -0.323 29.463 29.762 0.039 0.000 1.355 181 H HN 0.718 nan 8.280 nan 0.000 0.484 182 H N 0.029 119.234 119.070 0.225 0.000 2.289 182 H HA -0.137 4.420 4.556 0.001 0.000 0.296 182 H C 2.382 177.777 175.328 0.112 0.000 1.091 182 H CA 2.293 58.439 56.048 0.164 0.000 1.274 182 H CB -0.472 29.355 29.762 0.109 0.000 1.364 182 H HN 0.252 nan 8.280 nan 0.000 0.490 183 I N -0.189 120.364 120.570 -0.028 0.000 2.163 183 I HA -0.231 3.940 4.170 0.001 0.000 0.243 183 I C 2.210 178.337 176.117 0.017 0.000 1.085 183 I CA 0.922 62.186 61.300 -0.061 0.000 1.347 183 I CB -0.665 37.376 38.000 0.068 0.000 1.044 183 I HN 0.299 nan 8.210 nan 0.000 0.408 184 L N -0.204 121.023 121.223 0.005 0.000 2.141 184 L HA -0.173 4.167 4.340 0.001 0.000 0.209 184 L C 2.430 179.330 176.870 0.049 0.000 1.094 184 L CA 1.553 56.421 54.840 0.047 0.000 0.763 184 L CB -1.117 40.885 42.059 -0.094 0.000 0.908 184 L HN 0.280 nan 8.230 nan 0.000 0.437 185 E N -0.288 119.874 120.200 -0.063 0.000 2.028 185 E HA -0.216 4.134 4.350 0.001 0.000 0.191 185 E C 2.119 178.695 176.600 -0.038 0.000 0.988 185 E CA 1.121 57.492 56.400 -0.048 0.000 0.799 185 E CB -0.469 29.239 29.700 0.014 0.000 0.755 185 E HN 0.210 nan 8.360 nan 0.000 0.447 186 L N 0.312 121.471 121.223 -0.106 0.000 2.012 186 L HA -0.034 4.306 4.340 0.001 0.000 0.210 186 L C 2.220 179.038 176.870 -0.086 0.000 1.073 186 L CA 2.641 57.411 54.840 -0.117 0.000 0.748 186 L CB -1.232 40.684 42.059 -0.238 0.000 0.891 186 L HN 0.263 nan 8.230 nan 0.000 0.431 187 G N -2.021 106.754 108.800 -0.041 0.000 2.440 187 G HA2 -0.258 3.702 3.960 0.001 0.000 0.218 187 G HA3 -0.258 3.702 3.960 0.001 0.000 0.218 187 G C 1.416 176.127 174.900 -0.315 0.000 1.154 187 G CA 1.227 46.180 45.100 -0.244 0.000 0.767 187 G HN 0.468 nan 8.290 nan 0.000 0.552 188 T N 0.761 115.264 114.554 -0.085 0.000 2.746 188 T HA -0.071 4.279 4.350 0.001 0.000 0.267 188 T C 2.266 176.903 174.700 -0.104 0.000 1.039 188 T CA 0.940 62.998 62.100 -0.071 0.000 1.142 188 T CB -0.135 68.738 68.868 0.008 0.000 0.866 188 T HN 0.272 nan 8.240 nan 0.000 0.444 189 R N 1.112 121.562 120.500 -0.084 0.000 2.323 189 R HA 0.161 4.501 4.340 0.001 0.000 0.198 189 R C 1.062 177.304 176.300 -0.098 0.000 0.988 189 R CA 0.357 56.411 56.100 -0.076 0.000 1.041 189 R CB 0.021 30.294 30.300 -0.045 0.000 0.926 189 R HN 0.238 nan 8.270 nan 0.000 0.476 190 N N 0.603 119.220 118.700 -0.139 0.000 2.210 190 N HA 0.005 4.745 4.740 0.001 0.000 0.203 190 N C -0.073 175.319 175.510 -0.197 0.000 1.175 190 N CA 0.044 53.009 53.050 -0.141 0.000 0.894 190 N CB 0.507 38.919 38.487 -0.125 0.000 1.041 190 N HN 0.237 nan 8.380 nan 0.000 0.506 191 R N 0.621 120.974 120.500 -0.244 0.000 2.679 191 R HA 0.301 4.641 4.340 0.001 0.000 0.269 191 R C 0.681 176.796 176.300 -0.308 0.000 1.076 191 R CA -0.321 55.606 56.100 -0.288 0.000 1.160 191 R CB 1.054 31.186 30.300 -0.279 0.000 1.054 191 R HN -0.211 nan 8.270 nan 0.000 0.507 192 R N 1.002 121.243 120.500 -0.431 0.000 2.057 192 R HA 0.040 4.380 4.340 0.001 0.000 0.229 192 R C 1.049 177.065 176.300 -0.473 0.000 1.136 192 R CA 0.873 56.663 56.100 -0.517 0.000 0.952 192 R CB -0.955 28.868 30.300 -0.795 0.000 0.848 192 R HN 0.473 nan 8.270 nan 0.000 0.430 203 S N 1.306 117.092 115.700 0.145 0.000 2.825 203 S HA 0.558 5.029 4.470 0.001 0.000 0.242 203 S C -0.425 174.174 174.600 -0.002 0.000 0.980 203 S CA -0.679 57.539 58.200 0.031 0.000 1.107 203 S CB 0.040 63.239 63.200 -0.002 0.000 1.172 203 S HN 0.595 nan 8.310 nan 0.000 0.483 204 R N 1.134 121.661 120.500 0.045 0.000 2.604 204 R HA 0.675 5.015 4.340 0.001 0.000 0.270 204 R C -1.418 174.865 176.300 -0.028 0.000 1.052 204 R CA -0.093 55.995 56.100 -0.020 0.000 0.902 204 R CB 2.198 32.484 30.300 -0.023 0.000 1.233 204 R HN 0.559 nan 8.270 nan 0.000 0.455 205 S N 0.728 116.352 115.700 -0.127 0.000 2.579 205 S HA 0.555 5.025 4.470 0.001 0.000 0.272 205 S C -1.252 173.226 174.600 -0.203 0.000 1.141 205 S CA -0.951 57.168 58.200 -0.134 0.000 0.843 205 S CB 1.698 64.879 63.200 -0.031 0.000 1.122 205 S HN 0.666 nan 8.310 nan 0.000 0.468 206 H N 0.313 119.472 119.070 0.148 0.000 2.502 206 H HA 0.835 5.392 4.556 0.001 0.000 0.338 206 H C 0.126 175.551 175.328 0.163 0.000 1.155 206 H CA -0.293 55.837 56.048 0.136 0.000 1.237 206 H CB 1.702 31.539 29.762 0.125 0.000 1.534 206 H HN 1.005 nan 8.280 nan 0.000 0.523 207 A N 2.320 125.319 122.820 0.299 0.000 2.401 207 A HA 0.684 5.004 4.320 0.001 0.000 0.310 207 A C -1.032 176.699 177.584 0.246 0.000 1.075 207 A CA -0.653 51.579 52.037 0.324 0.000 0.746 207 A CB 0.843 20.081 19.000 0.396 0.000 1.277 207 A HN 0.673 nan 8.150 nan 0.000 0.425 208 I N 2.082 122.812 120.570 0.268 0.000 2.500 208 I HA 0.346 4.517 4.170 0.001 0.000 0.286 208 I C -1.051 175.125 176.117 0.099 0.000 1.063 208 I CA -0.695 60.691 61.300 0.145 0.000 1.062 208 I CB 2.079 40.161 38.000 0.137 0.000 1.223 208 I HN 0.295 nan 8.210 nan 0.000 0.435 209 V N 5.069 124.938 119.914 -0.075 0.000 2.357 209 V HA 0.424 4.544 4.120 0.001 0.000 0.284 209 V C 0.071 176.114 176.094 -0.084 0.000 1.018 209 V CA -0.255 61.938 62.300 -0.179 0.000 0.841 209 V CB 1.842 33.421 31.823 -0.406 0.000 0.991 209 V HN 0.699 nan 8.190 nan 0.000 0.437 210 T N 6.369 120.899 114.554 -0.039 0.000 2.794 210 T HA 0.551 4.902 4.350 0.001 0.000 0.280 210 T C -0.282 174.308 174.700 -0.184 0.000 0.987 210 T CA -0.351 61.664 62.100 -0.142 0.000 0.993 210 T CB 1.085 69.820 68.868 -0.222 0.000 0.939 210 T HN 0.256 nan 8.240 nan 0.000 0.449 211 I N 4.417 124.874 120.570 -0.189 0.000 2.315 211 I HA 0.249 4.420 4.170 0.001 0.000 0.291 211 I C 0.473 176.488 176.117 -0.169 0.000 1.006 211 I CA -0.613 60.635 61.300 -0.087 0.000 1.265 211 I CB 0.482 38.460 38.000 -0.037 0.000 1.387 211 I HN 0.577 nan 8.210 nan 0.000 0.475 212 H N 5.465 124.611 119.070 0.127 0.000 2.458 212 H HA 0.532 5.089 4.556 0.001 0.000 0.330 212 H C -0.699 174.723 175.328 0.156 0.000 1.111 212 H CA -0.636 55.510 56.048 0.163 0.000 1.245 212 H CB 2.678 32.512 29.762 0.120 0.000 1.456 212 H HN 0.203 nan 8.280 nan 0.000 0.488 213 V N 4.455 124.510 119.914 0.236 0.000 2.409 213 V HA 0.246 4.366 4.120 0.001 0.000 0.290 213 V C -0.138 176.060 176.094 0.174 0.000 1.017 213 V CA -0.740 61.648 62.300 0.148 0.000 0.841 213 V CB 1.381 33.247 31.823 0.071 0.000 1.003 213 V HN 0.648 nan 8.190 nan 0.000 0.426 214 K N 2.588 123.091 120.400 0.171 0.000 2.328 214 K HA 0.830 5.151 4.320 0.001 0.000 0.246 214 K C -0.183 176.486 176.600 0.115 0.000 0.955 214 K CA -0.534 55.827 56.287 0.123 0.000 0.817 214 K CB 2.534 35.067 32.500 0.055 0.000 1.208 214 K HN 0.766 nan 8.250 nan 0.000 0.432 215 S N -0.181 115.582 115.700 0.105 0.000 2.810 215 S HA 0.272 4.743 4.470 0.001 0.000 0.315 215 S C 0.773 175.415 174.600 0.069 0.000 1.138 215 S CA -0.822 57.427 58.200 0.082 0.000 0.889 215 S CB 1.599 64.848 63.200 0.081 0.000 1.236 215 S HN 0.721 nan 8.310 nan 0.000 0.548 216 K N -0.119 120.313 120.400 0.054 0.000 2.360 216 K HA -0.064 4.256 4.320 0.001 0.000 0.201 216 K C 0.832 177.457 176.600 0.043 0.000 1.046 216 K CA 1.746 58.058 56.287 0.042 0.000 0.945 216 K CB -0.474 32.046 32.500 0.033 0.000 0.750 216 K HN 0.835 nan 8.250 nan 0.000 0.464 217 T N -3.555 111.038 114.554 0.065 0.000 3.253 217 T HA 0.140 4.490 4.350 0.001 0.000 0.299 217 T C -0.258 174.510 174.700 0.113 0.000 0.927 217 T CA -0.739 61.402 62.100 0.068 0.000 0.926 217 T CB 0.015 68.919 68.868 0.060 0.000 1.183 217 T HN 0.107 nan 8.240 nan 0.000 0.557 218 H N 0.663 119.749 119.070 0.026 0.000 2.930 218 H HA 0.444 5.001 4.556 0.001 0.000 0.371 218 H C -1.989 173.398 175.328 0.099 0.000 1.169 218 H CA -0.344 55.730 56.048 0.043 0.000 1.157 218 H CB 2.236 32.007 29.762 0.015 0.000 1.789 218 H HN 0.452 nan 8.280 nan 0.000 0.547 219 H N 2.754 121.613 119.070 -0.351 0.000 2.970 219 H HA 0.363 4.919 4.556 0.001 0.000 0.315 219 H C -1.136 174.147 175.328 -0.075 0.000 0.992 219 H CA -0.510 55.472 56.048 -0.110 0.000 1.363 219 H CB 0.826 30.512 29.762 -0.128 0.000 1.532 219 H HN 0.578 nan 8.280 nan 0.000 0.514 220 S N 5.336 121.284 115.700 0.414 0.000 2.578 220 S HA 0.677 5.148 4.470 0.001 0.000 0.301 220 S C -0.490 174.256 174.600 0.243 0.000 1.091 220 S CA -1.058 57.300 58.200 0.263 0.000 1.032 220 S CB 2.362 65.724 63.200 0.270 0.000 1.064 220 S HN 0.848 nan 8.310 nan 0.000 0.508 221 R N 1.215 121.770 120.500 0.092 0.000 2.740 221 R HA 0.646 4.986 4.340 0.001 0.000 0.273 221 R C -1.509 174.776 176.300 -0.026 0.000 0.998 221 R CA -1.011 55.092 56.100 0.004 0.000 0.900 221 R CB 1.674 31.926 30.300 -0.081 0.000 1.223 221 R HN 0.727 nan 8.270 nan 0.000 0.466 222 M N 3.123 122.681 119.600 -0.071 0.000 2.046 222 M HA 0.360 4.841 4.480 0.001 0.000 0.309 222 M C -1.508 174.747 176.300 -0.074 0.000 0.935 222 M CA -0.598 54.674 55.300 -0.046 0.000 0.915 222 M CB 1.448 34.033 32.600 -0.025 0.000 1.474 222 M HN 0.606 nan 8.290 nan 0.000 0.415 223 N N 6.039 124.707 118.700 -0.054 0.000 2.434 223 N HA 0.341 5.081 4.740 0.001 0.000 0.272 223 N C -0.995 174.497 175.510 -0.031 0.000 1.040 223 N CA -0.247 52.774 53.050 -0.048 0.000 0.956 223 N CB 1.585 40.053 38.487 -0.032 0.000 1.108 223 N HN 0.605 nan 8.380 nan 0.000 0.481 224 I N 3.002 123.552 120.570 -0.034 0.000 2.330 224 I HA 0.222 4.392 4.170 0.001 0.000 0.286 224 I C -0.030 176.085 176.117 -0.004 0.000 1.025 224 I CA -0.665 60.621 61.300 -0.023 0.000 1.197 224 I CB 0.866 38.837 38.000 -0.047 0.000 1.358 224 I HN 0.047 nan 8.210 nan 0.000 0.467 225 V N 5.631 125.559 119.914 0.023 0.000 2.347 225 V HA 0.278 4.398 4.120 0.001 0.000 0.280 225 V C -0.085 176.061 176.094 0.087 0.000 1.021 225 V CA -0.506 61.828 62.300 0.057 0.000 0.847 225 V CB 1.891 33.745 31.823 0.051 0.000 0.990 225 V HN 0.570 nan 8.190 nan 0.000 0.444 226 D N 4.746 125.212 120.400 0.110 0.000 2.477 226 D HA 0.367 5.007 4.640 0.001 0.000 0.239 226 D C -0.558 175.858 176.300 0.193 0.000 1.102 226 D CA -0.392 53.685 54.000 0.128 0.000 0.901 226 D CB 0.944 41.806 40.800 0.102 0.000 1.026 226 D HN 0.202 nan 8.370 nan 0.000 0.515 227 L N 2.322 123.674 121.223 0.216 0.000 2.380 227 L HA 0.464 4.804 4.340 0.001 0.000 0.273 227 L C 0.739 177.778 176.870 0.281 0.000 1.138 227 L CA -0.356 54.692 54.840 0.346 0.000 0.832 227 L CB 0.824 43.031 42.059 0.246 0.000 1.124 227 L HN 0.412 nan 8.230 nan 0.000 0.454 228 A N 2.757 125.747 122.820 0.284 0.000 2.371 228 A HA 0.585 4.905 4.320 0.001 0.000 0.257 228 A C 0.544 178.190 177.584 0.103 0.000 1.089 228 A CA 0.065 52.154 52.037 0.085 0.000 0.794 228 A CB 0.027 18.980 19.000 -0.078 0.000 1.029 228 A HN 0.803 nan 8.150 nan 0.000 0.488 229 G N 1.219 110.056 108.800 0.060 0.000 2.415 229 G HA2 0.453 4.413 3.960 0.001 0.000 0.269 229 G HA3 0.453 4.413 3.960 0.001 0.000 0.269 229 G C 0.235 175.157 174.900 0.037 0.000 1.209 229 G CA -0.128 45.001 45.100 0.049 0.000 0.835 229 G HN 0.887 nan 8.290 nan 0.000 0.534 230 S N 0.557 116.282 115.700 0.041 0.000 2.553 230 S HA -0.032 4.438 4.470 0.001 0.000 0.293 230 S C 0.409 175.021 174.600 0.020 0.000 1.296 230 S CA 0.275 58.495 58.200 0.034 0.000 1.046 230 S CB 0.917 64.136 63.200 0.032 0.000 0.810 230 S HN 0.694 nan 8.310 nan 0.000 0.505 231 E N 0.530 120.741 120.200 0.018 0.000 2.216 231 E HA 0.501 4.851 4.350 0.001 0.000 0.279 231 E C 0.738 177.345 176.600 0.011 0.000 0.997 231 E CA 0.260 56.668 56.400 0.012 0.000 0.817 231 E CB 0.853 30.561 29.700 0.013 0.000 1.096 231 E HN 0.851 nan 8.360 nan 0.000 0.393 232 G N 1.441 110.245 108.800 0.006 0.000 2.542 232 G HA2 -0.234 3.726 3.960 0.001 0.000 0.235 232 G HA3 -0.234 3.726 3.960 0.001 0.000 0.235 232 G C -0.753 174.149 174.900 0.003 0.000 1.286 232 G CA -0.355 44.748 45.100 0.004 0.000 0.904 232 G HN 0.568 nan 8.290 nan 0.000 0.577 233 V N 0.385 120.301 119.914 0.003 0.000 2.769 233 V HA 0.810 4.930 4.120 0.001 0.000 0.312 233 V C 0.698 176.796 176.094 0.007 0.000 1.058 233 V CA -0.544 61.758 62.300 0.003 0.000 0.952 233 V CB 1.785 33.608 31.823 -0.000 0.000 1.019 233 V HN 0.927 nan 8.190 nan 0.000 0.445 234 R N 1.031 121.536 120.500 0.009 0.000 2.643 234 R HA 0.541 4.881 4.340 0.001 0.000 0.272 234 R C -0.063 176.243 176.300 0.011 0.000 0.995 234 R CA -0.771 55.336 56.100 0.012 0.000 1.032 234 R CB 1.111 31.420 30.300 0.015 0.000 1.126 234 R HN 0.657 nan 8.270 nan 0.000 0.505 235 R N 0.658 121.165 120.500 0.012 0.000 2.640 235 R HA -0.016 4.325 4.340 0.001 0.000 0.270 235 R C 0.448 176.755 176.300 0.012 0.000 1.024 235 R CA 0.260 56.367 56.100 0.011 0.000 1.085 235 R CB 0.357 30.664 30.300 0.012 0.000 0.963 235 R HN 0.564 nan 8.270 nan 0.000 0.426 248 N N 2.228 120.952 118.700 0.039 0.000 2.286 248 N HA 0.380 5.120 4.740 0.001 0.000 0.245 248 N C -0.086 175.442 175.510 0.030 0.000 1.363 248 N CA 0.282 53.352 53.050 0.033 0.000 0.822 248 N CB 1.930 40.439 38.487 0.037 0.000 1.345 248 N HN 0.786 nan 8.380 nan 0.000 0.494 249 I N -3.157 117.426 120.570 0.021 0.000 3.673 249 I HA 0.473 4.643 4.170 0.001 0.000 0.294 249 I C -0.066 176.039 176.117 -0.019 0.000 1.163 249 I CA -1.091 60.208 61.300 -0.002 0.000 1.138 249 I CB 0.359 38.341 38.000 -0.029 0.000 1.348 249 I HN -0.308 nan 8.210 nan 0.000 0.455 250 N N 1.297 119.962 118.700 -0.058 0.000 2.359 250 N HA -0.030 4.710 4.740 0.001 0.000 0.261 250 N C 0.508 175.981 175.510 -0.061 0.000 1.267 250 N CA -0.035 52.983 53.050 -0.054 0.000 0.864 250 N CB 0.723 39.151 38.487 -0.097 0.000 1.063 250 N HN 0.696 nan 8.380 nan 0.000 0.474 251 L N 4.659 125.868 121.223 -0.024 0.000 2.042 251 L HA 0.035 4.376 4.340 0.001 0.000 0.210 251 L C 1.950 178.803 176.870 -0.029 0.000 1.076 251 L CA 2.349 57.180 54.840 -0.015 0.000 0.749 251 L CB -1.148 40.911 42.059 0.000 0.000 0.893 251 L HN 0.764 nan 8.230 nan 0.000 0.432 252 G N -0.345 108.416 108.800 -0.065 0.000 2.421 252 G HA2 -0.226 3.735 3.960 0.001 0.000 0.216 252 G HA3 -0.226 3.735 3.960 0.001 0.000 0.216 252 G C 1.520 176.392 174.900 -0.046 0.000 1.171 252 G CA 0.840 45.898 45.100 -0.070 0.000 0.775 252 G HN 0.337 nan 8.290 nan 0.000 0.543 253 L N 0.529 121.678 121.223 -0.124 0.000 2.012 253 L HA -0.016 4.324 4.340 0.001 0.000 0.210 253 L C 3.037 179.971 176.870 0.105 0.000 1.073 253 L CA 1.305 56.041 54.840 -0.175 0.000 0.748 253 L CB -1.232 40.384 42.059 -0.739 0.000 0.891 253 L HN 0.232 nan 8.230 nan 0.000 0.431 254 L N -1.280 119.991 121.223 0.079 0.000 2.083 254 L HA -0.215 4.126 4.340 0.001 0.000 0.209 254 L C 2.490 179.413 176.870 0.089 0.000 1.083 254 L CA 1.090 56.016 54.840 0.143 0.000 0.752 254 L CB -0.573 41.532 42.059 0.078 0.000 0.899 254 L HN 0.207 nan 8.230 nan 0.000 0.433 255 S N -0.004 115.728 115.700 0.053 0.000 2.368 255 S HA -0.089 4.382 4.470 0.001 0.000 0.224 255 S C 1.983 176.610 174.600 0.046 0.000 1.029 255 S CA 1.100 59.318 58.200 0.031 0.000 0.988 255 S CB -0.216 62.995 63.200 0.019 0.000 0.838 255 S HN 0.288 nan 8.310 nan 0.000 0.462 256 I N 1.986 122.616 120.570 0.099 0.000 2.179 256 I HA -0.202 3.968 4.170 0.001 0.000 0.242 256 I C 2.240 178.433 176.117 0.128 0.000 1.088 256 I CA 0.948 62.331 61.300 0.138 0.000 1.357 256 I CB -0.433 37.714 38.000 0.244 0.000 1.051 256 I HN 0.232 nan 8.210 nan 0.000 0.409 257 N N 1.040 119.817 118.700 0.129 0.000 2.120 257 N HA -0.214 4.526 4.740 0.001 0.000 0.188 257 N C 1.770 177.275 175.510 -0.008 0.000 1.024 257 N CA 1.243 54.308 53.050 0.026 0.000 0.852 257 N CB -0.272 38.164 38.487 -0.085 0.000 1.003 257 N HN 0.288 nan 8.380 nan 0.000 0.424 258 K N 0.620 121.016 120.400 -0.006 0.000 2.152 258 K HA -0.070 4.251 4.320 0.001 0.000 0.206 258 K C 1.699 178.255 176.600 -0.073 0.000 1.048 258 K CA 0.824 57.087 56.287 -0.039 0.000 0.933 258 K CB 0.089 32.568 32.500 -0.035 0.000 0.721 258 K HN -0.068 nan 8.250 nan 0.000 0.447 259 V N 0.372 120.241 119.914 -0.075 0.000 2.255 259 V HA -0.216 3.905 4.120 0.001 0.000 0.243 259 V C 2.297 178.335 176.094 -0.093 0.000 1.038 259 V CA 1.497 63.711 62.300 -0.143 0.000 1.008 259 V CB -0.198 31.546 31.823 -0.133 0.000 0.645 259 V HN 0.136 nan 8.190 nan 0.000 0.449 260 V N -0.162 119.739 119.914 -0.021 0.000 2.278 260 V HA -0.427 3.693 4.120 0.001 0.000 0.251 260 V C 2.350 178.434 176.094 -0.017 0.000 1.062 260 V CA 2.877 65.179 62.300 0.004 0.000 1.038 260 V CB -0.641 31.213 31.823 0.051 0.000 0.646 260 V HN 0.574 nan 8.190 nan 0.000 0.447 261 M N -0.477 119.105 119.600 -0.031 0.000 2.086 261 M HA -0.181 4.299 4.480 0.001 0.000 0.261 261 M C 2.465 178.738 176.300 -0.044 0.000 1.067 261 M CA 2.363 57.642 55.300 -0.036 0.000 1.116 261 M CB -0.219 32.355 32.600 -0.043 0.000 1.348 261 M HN 0.413 nan 8.290 nan 0.000 0.407 262 S N 1.143 116.798 115.700 -0.075 0.000 2.354 262 S HA -0.220 4.251 4.470 0.001 0.000 0.219 262 S C 1.897 176.443 174.600 -0.090 0.000 1.035 262 S CA 2.011 60.150 58.200 -0.101 0.000 1.037 262 S CB -0.513 62.587 63.200 -0.166 0.000 0.956 262 S HN 0.694 nan 8.310 nan 0.000 0.428 263 M N 0.114 119.649 119.600 -0.108 0.000 2.722 263 M HA 0.286 4.766 4.480 0.001 0.000 0.238 263 M C 1.002 177.342 176.300 0.067 0.000 1.098 263 M CA 0.948 56.237 55.300 -0.019 0.000 1.062 263 M CB -0.329 32.257 32.600 -0.022 0.000 1.573 263 M HN 0.310 nan 8.290 nan 0.000 0.531 264 A N 0.914 123.748 122.820 0.022 0.000 2.610 264 A HA 0.760 5.081 4.320 0.001 0.000 0.286 264 A C 0.439 178.036 177.584 0.022 0.000 1.306 264 A CA 0.177 52.228 52.037 0.022 0.000 0.942 264 A CB -0.225 18.777 19.000 0.004 0.000 1.112 264 A HN 0.898 nan 8.150 nan 0.000 0.527 265 A N -2.506 120.337 122.820 0.039 0.000 1.923 265 A HA 0.502 4.822 4.320 0.001 0.000 0.322 265 A C 0.962 178.566 177.584 0.032 0.000 0.702 265 A CA -0.179 51.875 52.037 0.030 0.000 0.530 265 A CB -0.986 18.020 19.000 0.010 0.000 1.493 265 A HN 2.086 nan 8.150 nan 0.000 0.353 266 G N 1.843 110.666 108.800 0.039 0.000 2.896 266 G HA2 0.092 4.053 3.960 0.001 0.000 0.656 266 G HA3 0.092 4.053 3.960 0.001 0.000 0.656 266 G C 0.663 175.657 174.900 0.158 0.000 1.036 266 G CA 2.247 47.390 45.100 0.072 0.000 0.822 266 G HN 2.701 nan 8.290 nan 0.000 0.897 267 H N -3.697 115.361 119.070 -0.019 0.000 2.839 267 H HA 0.096 4.652 4.556 0.000 0.000 0.239 267 H C 0.887 176.205 175.328 -0.015 0.000 1.367 267 H CA 0.899 56.936 56.048 -0.018 0.000 1.037 267 H CB -0.387 29.371 29.762 -0.006 0.000 1.679 267 H HN 1.220 nan 8.280 nan 0.000 0.423 268 T N -0.579 114.043 114.554 0.113 0.000 5.742 268 T HA -0.101 4.249 4.350 0.001 0.000 0.272 268 T C -0.728 173.991 174.700 0.033 0.000 2.202 268 T CA 0.756 62.950 62.100 0.156 0.000 3.767 268 T CB -0.953 67.969 68.868 0.090 0.000 0.553 268 T HN 0.399 nan 8.240 nan 0.000 0.652 269 V N 2.904 122.775 119.914 -0.072 0.000 2.614 269 V HA 0.395 4.515 4.120 0.001 0.000 0.281 269 V C -0.853 175.131 176.094 -0.184 0.000 1.031 269 V CA -0.968 61.281 62.300 -0.084 0.000 0.899 269 V CB 1.567 33.369 31.823 -0.035 0.000 1.037 269 V HN 0.358 nan 8.190 nan 0.000 0.456 270 I N 6.941 127.344 120.570 -0.277 0.000 2.471 270 I HA 0.241 4.411 4.170 0.001 0.000 0.286 270 I C -1.412 174.430 176.117 -0.458 0.000 1.079 270 I CA -2.302 58.703 61.300 -0.492 0.000 1.398 270 I CB 1.058 38.564 38.000 -0.823 0.000 1.403 270 I HN 0.408 nan 8.210 nan 0.000 0.530 271 P HA -0.008 nan 4.420 nan 0.000 0.237 271 P C 0.403 177.597 177.300 -0.176 0.000 1.701 271 P CA 0.201 63.180 63.100 -0.203 0.000 0.955 271 P CB -0.443 31.173 31.700 -0.141 0.000 1.937 272 Y N 0.554 120.835 120.300 -0.032 0.000 2.439 272 Y HA -0.060 4.491 4.550 0.001 0.000 0.292 272 Y C 2.372 178.260 175.900 -0.019 0.000 1.130 272 Y CA 0.447 58.533 58.100 -0.023 0.000 1.254 272 Y CB -0.157 38.288 38.460 -0.024 0.000 1.000 272 Y HN 0.047 nan 8.280 nan 0.000 0.554 273 R N 0.139 120.711 120.500 0.121 0.000 2.299 273 R HA -0.046 4.295 4.340 0.001 0.000 0.197 273 R C 0.621 176.939 176.300 0.030 0.000 0.971 273 R CA 0.585 56.723 56.100 0.063 0.000 1.030 273 R CB -0.417 29.910 30.300 0.045 0.000 0.932 273 R HN 0.403 nan 8.270 nan 0.000 0.477 274 D N 0.764 121.174 120.400 0.018 0.000 2.309 274 D HA -0.081 4.559 4.640 0.001 0.000 0.212 274 D C 0.585 176.891 176.300 0.009 0.000 0.968 274 D CA 0.964 54.967 54.000 0.004 0.000 0.882 274 D CB 0.186 40.980 40.800 -0.011 0.000 0.918 274 D HN 0.226 nan 8.370 nan 0.000 0.503 275 S N -2.106 113.606 115.700 0.020 0.000 2.615 275 S HA 0.298 4.769 4.470 0.001 0.000 0.269 275 S C 0.762 175.375 174.600 0.021 0.000 1.161 275 S CA -0.328 57.881 58.200 0.015 0.000 0.817 275 S CB 1.252 64.457 63.200 0.008 0.000 1.131 275 S HN -0.088 nan 8.310 nan 0.000 0.467 276 V N -0.152 119.770 119.914 0.013 0.000 2.548 276 V HA 0.072 4.192 4.120 0.001 0.000 0.249 276 V C 2.177 178.285 176.094 0.022 0.000 1.055 276 V CA 1.512 63.819 62.300 0.012 0.000 1.065 276 V CB -1.260 30.568 31.823 0.007 0.000 0.681 276 V HN 0.802 nan 8.190 nan 0.000 0.462 277 L N 2.568 123.801 121.223 0.016 0.000 1.989 277 L HA -0.140 4.201 4.340 0.001 0.000 0.211 277 L C 2.762 179.656 176.870 0.040 0.000 1.071 277 L CA 3.090 57.940 54.840 0.016 0.000 0.749 277 L CB -1.169 40.877 42.059 -0.023 0.000 0.890 277 L HN 0.660 nan 8.230 nan 0.000 0.431 278 T N -5.439 109.152 114.554 0.061 0.000 3.035 278 T HA -0.098 4.252 4.350 0.001 0.000 0.268 278 T C 1.675 176.460 174.700 0.142 0.000 1.109 278 T CA 1.399 63.573 62.100 0.124 0.000 1.119 278 T CB -0.846 68.107 68.868 0.142 0.000 0.900 278 T HN 0.369 nan 8.240 nan 0.000 0.503 279 T N 1.674 116.277 114.554 0.081 0.000 2.809 279 T HA 0.040 4.390 4.350 0.001 0.000 0.260 279 T C 2.127 176.824 174.700 -0.006 0.000 1.039 279 T CA 0.920 63.046 62.100 0.043 0.000 1.141 279 T CB -0.459 68.424 68.868 0.026 0.000 0.869 279 T HN 0.224 nan 8.240 nan 0.000 0.437 280 V N 1.645 121.564 119.914 0.009 0.000 2.407 280 V HA -0.043 4.077 4.120 0.001 0.000 0.248 280 V C 1.996 178.087 176.094 -0.006 0.000 1.055 280 V CA 1.447 63.751 62.300 0.006 0.000 1.049 280 V CB -0.535 31.306 31.823 0.030 0.000 0.662 280 V HN 0.453 nan 8.190 nan 0.000 0.455 281 L N -0.121 121.104 121.223 0.003 0.000 2.629 281 L HA 0.088 4.428 4.340 0.001 0.000 0.230 281 L C 2.149 178.992 176.870 -0.045 0.000 1.151 281 L CA 0.275 55.111 54.840 -0.007 0.000 0.924 281 L CB -0.488 41.584 42.059 0.021 0.000 1.137 281 L HN 0.374 nan 8.230 nan 0.000 0.457 282 Q N 1.470 121.193 119.800 -0.130 0.000 2.112 282 Q HA -0.262 4.078 4.340 0.001 0.000 0.206 282 Q C 2.217 178.007 176.000 -0.350 0.000 0.987 282 Q CA 2.215 57.776 55.803 -0.403 0.000 0.858 282 Q CB 0.019 28.431 28.738 -0.542 0.000 0.905 282 Q HN 0.593 nan 8.270 nan 0.000 0.420 283 A N -0.706 121.983 122.820 -0.219 0.000 2.168 283 A HA -0.039 4.281 4.320 0.001 0.000 0.215 283 A C 1.962 179.477 177.584 -0.116 0.000 1.152 283 A CA 1.315 53.245 52.037 -0.177 0.000 0.716 283 A CB -0.023 18.868 19.000 -0.180 0.000 0.794 283 A HN 0.365 nan 8.150 nan 0.000 0.465 284 S N -0.775 114.880 115.700 -0.074 0.000 2.499 284 S HA 0.238 4.708 4.470 0.001 0.000 0.225 284 S C 0.763 175.382 174.600 0.031 0.000 1.050 284 S CA -0.115 58.075 58.200 -0.018 0.000 0.928 284 S CB -0.036 63.155 63.200 -0.015 0.000 0.803 284 S HN 0.463 nan 8.310 nan 0.000 0.506 285 L N 3.734 124.988 121.223 0.052 0.000 2.727 285 L HA 0.227 4.567 4.340 0.001 0.000 0.237 285 L C 0.528 177.509 176.870 0.186 0.000 1.370 285 L CA -0.302 54.620 54.840 0.137 0.000 1.248 285 L CB -0.968 41.237 42.059 0.243 0.000 1.556 285 L HN 0.297 nan 8.230 nan 0.000 0.420 286 T N -2.970 111.652 114.554 0.114 0.000 2.883 286 T HA 0.728 5.079 4.350 0.001 0.000 0.284 286 T C 0.245 175.010 174.700 0.107 0.000 1.041 286 T CA -0.771 61.403 62.100 0.124 0.000 1.007 286 T CB 1.835 70.742 68.868 0.065 0.000 1.220 286 T HN 0.176 nan 8.240 nan 0.000 0.552 287 A N 0.398 123.284 122.820 0.109 0.000 2.498 287 A HA 0.360 4.681 4.320 0.001 0.000 0.239 287 A C 0.935 178.579 177.584 0.101 0.000 1.068 287 A CA 0.164 52.253 52.037 0.088 0.000 0.766 287 A CB -0.867 18.179 19.000 0.078 0.000 1.003 287 A HN 0.993 nan 8.150 nan 0.000 0.497 288 Q N -0.244 119.600 119.800 0.073 0.000 2.348 288 Q HA -0.174 4.166 4.340 0.001 0.000 0.221 288 Q C 0.382 176.482 176.000 0.165 0.000 0.735 288 Q CA 1.049 56.924 55.803 0.120 0.000 1.351 288 Q CB -2.149 26.777 28.738 0.313 0.000 1.640 288 Q HN 0.727 nan 8.270 nan 0.000 0.667 289 S N -0.711 115.045 115.700 0.093 0.000 2.681 289 S HA 0.571 5.041 4.470 0.001 0.000 0.270 289 S C -0.425 174.147 174.600 -0.048 0.000 1.209 289 S CA -0.404 57.893 58.200 0.161 0.000 0.988 289 S CB 0.438 63.715 63.200 0.128 0.000 1.006 289 S HN 0.205 nan 8.310 nan 0.000 0.558 290 Y N 0.505 120.825 120.300 0.034 0.000 2.393 290 Y HA 0.650 5.200 4.550 0.000 0.000 0.341 290 Y C -0.437 175.437 175.900 -0.043 0.000 0.988 290 Y CA -0.952 57.138 58.100 -0.017 0.000 1.078 290 Y CB 1.380 39.818 38.460 -0.037 0.000 1.203 290 Y HN 0.366 nan 8.280 nan 0.000 0.453 291 L N 2.862 124.112 121.223 0.044 0.000 2.406 291 L HA 0.744 5.084 4.340 0.001 0.000 0.272 291 L C -0.989 175.792 176.870 -0.149 0.000 0.980 291 L CA -0.162 54.613 54.840 -0.108 0.000 0.831 291 L CB 1.912 43.863 42.059 -0.180 0.000 1.253 291 L HN 0.596 nan 8.230 nan 0.000 0.406 292 T N 5.442 119.874 114.554 -0.205 0.000 2.841 292 T HA 0.597 4.947 4.350 0.001 0.000 0.285 292 T C -0.872 173.721 174.700 -0.179 0.000 0.991 292 T CA -0.036 62.002 62.100 -0.103 0.000 0.966 292 T CB 0.552 69.438 68.868 0.030 0.000 0.962 292 T HN 0.264 nan 8.240 nan 0.000 0.438 293 F N 2.593 122.619 119.950 0.127 0.000 2.422 293 F HA 0.667 5.194 4.527 0.001 0.000 0.333 293 F C -0.036 175.868 175.800 0.173 0.000 1.095 293 F CA -1.234 56.870 58.000 0.172 0.000 1.038 293 F CB 1.251 40.366 39.000 0.192 0.000 1.156 293 F HN 0.245 nan 8.300 nan 0.000 0.483 294 L N 3.508 124.967 121.223 0.392 0.000 2.401 294 L HA 0.699 5.039 4.340 0.001 0.000 0.263 294 L C -0.559 176.378 176.870 0.112 0.000 1.004 294 L CA -0.759 54.217 54.840 0.226 0.000 0.881 294 L CB 0.451 42.612 42.059 0.171 0.000 1.219 294 L HN 0.623 nan 8.230 nan 0.000 0.441 295 A N 4.348 127.149 122.820 -0.032 0.000 2.362 295 A HA 0.552 4.872 4.320 0.001 0.000 0.276 295 A C -0.177 177.242 177.584 -0.275 0.000 1.153 295 A CA -0.291 51.470 52.037 -0.460 0.000 0.813 295 A CB -0.098 18.642 19.000 -0.433 0.000 1.081 295 A HN 0.787 nan 8.150 nan 0.000 0.507 296 C N 3.803 122.921 119.300 -0.304 0.000 2.295 296 C HA 0.677 5.138 4.460 0.001 0.000 0.331 296 C C 0.381 175.286 174.990 -0.143 0.000 1.280 296 C CA -0.487 58.453 59.018 -0.130 0.000 1.746 296 C CB -0.955 26.744 27.740 -0.069 0.000 2.328 296 C HN 0.744 nan 8.230 nan 0.000 0.521 297 I N 0.580 121.104 120.570 -0.077 0.000 2.846 297 I HA 0.749 4.919 4.170 0.001 0.000 0.307 297 I C -0.052 176.038 176.117 -0.045 0.000 1.053 297 I CA -0.278 60.978 61.300 -0.074 0.000 1.050 297 I CB 1.816 39.768 38.000 -0.080 0.000 1.239 297 I HN 0.504 nan 8.210 nan 0.000 0.439 298 S N 3.243 118.913 115.700 -0.050 0.000 2.554 298 S HA 0.525 4.996 4.470 0.001 0.000 0.278 298 S C -1.636 172.904 174.600 -0.100 0.000 1.242 298 S CA -1.339 56.817 58.200 -0.074 0.000 1.051 298 S CB 1.147 64.335 63.200 -0.020 0.000 0.986 298 S HN 0.691 nan 8.310 nan 0.000 0.502 299 P HA 0.063 nan 4.420 nan 0.000 0.235 299 P C -0.169 177.058 177.300 -0.122 0.000 1.177 299 P CA 0.308 63.329 63.100 -0.131 0.000 0.785 299 P CB -0.111 31.536 31.700 -0.087 0.000 0.885 300 H N 0.756 119.776 119.070 -0.084 0.000 2.815 300 H HA 0.046 4.603 4.556 0.001 0.000 0.350 300 H C 1.419 176.744 175.328 -0.003 0.000 1.080 300 H CA 0.475 56.470 56.048 -0.088 0.000 1.433 300 H CB 1.015 30.661 29.762 -0.194 0.000 1.432 300 H HN 0.187 nan 8.280 nan 0.000 0.592 301 Q N 2.138 122.035 119.800 0.162 0.000 2.119 301 Q HA -0.118 4.222 4.340 0.001 0.000 0.201 301 Q C 1.938 177.976 176.000 0.063 0.000 0.972 301 Q CA 1.668 57.529 55.803 0.096 0.000 0.847 301 Q CB -0.005 28.787 28.738 0.090 0.000 0.903 301 Q HN 0.830 nan 8.270 nan 0.000 0.433 302 C N 0.177 119.507 119.300 0.049 0.000 2.460 302 C HA -0.004 4.456 4.460 0.001 0.000 0.291 302 C C 0.703 175.704 174.990 0.019 0.000 1.493 302 C CA 0.057 59.084 59.018 0.014 0.000 1.748 302 C CB -0.747 26.978 27.740 -0.026 0.000 1.656 302 C HN 0.310 nan 8.230 nan 0.000 0.576 303 D N -0.050 120.373 120.400 0.039 0.000 2.538 303 D HA 0.141 4.781 4.640 0.001 0.000 0.231 303 D C 1.457 177.772 176.300 0.025 0.000 1.229 303 D CA -0.146 53.872 54.000 0.029 0.000 0.828 303 D CB 0.319 41.141 40.800 0.037 0.000 1.035 303 D HN 0.394 nan 8.370 nan 0.000 0.495 304 L N 0.992 122.234 121.223 0.031 0.000 1.989 304 L HA -0.195 4.145 4.340 0.001 0.000 0.211 304 L C 2.307 179.196 176.870 0.032 0.000 1.071 304 L CA 1.693 56.552 54.840 0.033 0.000 0.749 304 L CB -0.694 41.388 42.059 0.039 0.000 0.890 304 L HN -0.029 nan 8.230 nan 0.000 0.431 305 S N -1.103 114.616 115.700 0.031 0.000 2.374 305 S HA -0.230 4.241 4.470 0.001 0.000 0.227 305 S C 1.921 176.539 174.600 0.031 0.000 1.037 305 S CA 1.634 59.855 58.200 0.034 0.000 1.024 305 S CB -0.353 62.864 63.200 0.028 0.000 0.861 305 S HN 0.566 nan 8.310 nan 0.000 0.456 306 E N 0.272 120.484 120.200 0.020 0.000 2.072 306 E HA -0.060 4.290 4.350 0.001 0.000 0.190 306 E C 2.310 178.909 176.600 -0.002 0.000 0.982 306 E CA 1.496 57.903 56.400 0.012 0.000 0.803 306 E CB -0.948 28.755 29.700 0.005 0.000 0.755 306 E HN 0.564 nan 8.360 nan 0.000 0.453 307 T N 1.970 116.518 114.554 -0.011 0.000 2.746 307 T HA -0.122 4.229 4.350 0.001 0.000 0.267 307 T C 1.957 176.623 174.700 -0.057 0.000 1.039 307 T CA 0.834 62.908 62.100 -0.043 0.000 1.142 307 T CB -0.152 68.694 68.868 -0.037 0.000 0.866 307 T HN -0.029 nan 8.240 nan 0.000 0.444 308 L N 1.096 122.319 121.223 -0.001 0.000 2.056 308 L HA 0.015 4.355 4.340 0.001 0.000 0.207 308 L C 2.750 179.655 176.870 0.058 0.000 1.078 308 L CA 1.365 56.231 54.840 0.043 0.000 0.749 308 L CB -1.237 40.889 42.059 0.111 0.000 0.901 308 L HN 0.228 nan 8.230 nan 0.000 0.433 309 S N -1.511 114.226 115.700 0.062 0.000 2.382 309 S HA -0.194 4.277 4.470 0.001 0.000 0.228 309 S C 2.034 176.706 174.600 0.120 0.000 1.027 309 S CA 1.941 60.196 58.200 0.092 0.000 0.991 309 S CB -0.192 63.052 63.200 0.073 0.000 0.823 309 S HN 0.508 nan 8.310 nan 0.000 0.469 310 T N 2.416 117.010 114.554 0.066 0.000 2.812 310 T HA 0.116 4.467 4.350 0.001 0.000 0.264 310 T C 1.696 176.452 174.700 0.093 0.000 1.042 310 T CA 1.257 63.412 62.100 0.092 0.000 1.140 310 T CB -0.301 68.517 68.868 -0.082 0.000 0.870 310 T HN 0.319 nan 8.240 nan 0.000 0.445 311 L N 0.344 121.517 121.223 -0.084 0.000 2.201 311 L HA -0.002 4.339 4.340 0.001 0.000 0.212 311 L C 2.776 179.663 176.870 0.029 0.000 1.105 311 L CA 1.131 55.836 54.840 -0.226 0.000 0.775 311 L CB -0.378 41.140 42.059 -0.902 0.000 0.913 311 L HN 0.151 nan 8.230 nan 0.000 0.440 312 R N -0.968 119.616 120.500 0.140 0.000 2.119 312 R HA -0.120 4.220 4.340 0.001 0.000 0.222 312 R C 2.233 178.640 176.300 0.179 0.000 1.088 312 R CA 1.106 57.356 56.100 0.250 0.000 0.984 312 R CB -0.313 30.123 30.300 0.227 0.000 0.884 312 R HN 0.194 nan 8.270 nan 0.000 0.447 313 F N 1.189 121.174 119.950 0.057 0.000 2.102 313 F HA -0.076 4.451 4.527 0.001 0.000 0.298 313 F C 2.192 177.928 175.800 -0.106 0.000 1.105 313 F CA 1.757 59.732 58.000 -0.041 0.000 1.239 313 F CB -0.616 38.333 39.000 -0.085 0.000 0.991 313 F HN -0.006 nan 8.300 nan 0.000 0.474 314 G N -0.855 107.992 108.800 0.079 0.000 2.475 314 G HA2 -0.272 3.688 3.960 0.001 0.000 0.220 314 G HA3 -0.272 3.688 3.960 0.001 0.000 0.220 314 G C 1.608 176.504 174.900 -0.007 0.000 1.125 314 G CA 1.456 46.510 45.100 -0.077 0.000 0.755 314 G HN 0.414 nan 8.290 nan 0.000 0.565 315 T N 1.188 115.844 114.554 0.169 0.000 2.777 315 T HA -0.098 4.252 4.350 0.001 0.000 0.266 315 T C 2.867 177.555 174.700 -0.020 0.000 1.040 315 T CA 1.501 63.722 62.100 0.201 0.000 1.141 315 T CB -0.275 68.740 68.868 0.244 0.000 0.868 315 T HN 0.296 nan 8.240 nan 0.000 0.444 316 S N 1.684 117.276 115.700 -0.180 0.000 2.353 316 S HA -0.087 4.383 4.470 0.001 0.000 0.222 316 S C 2.628 177.020 174.600 -0.347 0.000 1.035 316 S CA 1.056 59.085 58.200 -0.285 0.000 1.025 316 S CB -0.744 62.186 63.200 -0.451 0.000 0.902 316 S HN 0.598 nan 8.310 nan 0.000 0.440 317 A N 2.190 124.664 122.820 -0.577 0.000 1.892 317 A HA -0.240 4.080 4.320 0.001 0.000 0.218 317 A C 2.056 179.548 177.584 -0.154 0.000 1.188 317 A CA 2.098 53.846 52.037 -0.481 0.000 0.631 317 A CB -0.695 17.810 19.000 -0.824 0.000 0.822 317 A HN 0.496 nan 8.150 nan 0.000 0.447 318 K N -0.227 120.130 120.400 -0.071 0.000 2.009 318 K HA -0.154 4.166 4.320 0.001 0.000 0.210 318 K C 2.177 178.782 176.600 0.008 0.000 1.049 318 K CA 1.598 57.909 56.287 0.041 0.000 0.929 318 K CB -0.503 32.069 32.500 0.120 0.000 0.714 318 K HN 0.334 nan 8.250 nan 0.000 0.440 319 A N 1.325 124.132 122.820 -0.021 0.000 1.958 319 A HA -0.096 4.225 4.320 0.001 0.000 0.221 319 A C 1.520 179.083 177.584 -0.036 0.000 1.178 319 A CA 1.641 53.660 52.037 -0.030 0.000 0.642 319 A CB -0.836 18.137 19.000 -0.046 0.000 0.816 319 A HN 0.514 nan 8.150 nan 0.000 0.453 320 A N -0.416 122.371 122.820 -0.055 0.000 2.897 320 A HA 0.535 4.855 4.320 0.001 0.000 0.287 320 A C 0.454 178.031 177.584 -0.011 0.000 1.748 320 A CA 0.769 52.781 52.037 -0.042 0.000 1.397 320 A CB -1.445 17.520 19.000 -0.057 0.000 1.049 320 A HN 1.691 nan 8.150 nan 0.000 0.592 321 A N 0.000 122.814 122.820 -0.011 0.000 2.254 321 A HA 0.000 4.320 4.320 0.001 0.000 0.244 321 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 321 A CB 0.000 19.003 19.000 0.004 0.000 0.831 321 A HN 0.000 nan 8.150 nan 0.000 0.486