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 2wh3_1_Y DATA FIRST_RESID 6 DATA SEQUENCE LAQRLEGLRG YLDIPQKETR LKELERRLED PSLWNDPEAA RKVSQEAARL DATA SEQUENCE RRTVDTFRSL ESDLQGLLEL MEELPAEERE ALKPELEEAA KKLDELYHQT DATA SEQUENCE LLNFPHAEKN AILTIQPGAG GTEACDWAEM LLRMYTRFAE RQGFQVEVVD DATA SEQUENCE LTPGPEAGID YAQILVKGEN AYGLLSPEAG VHRLVRPSPF DASGRRHTSF DATA SEQUENCE AGVEVIPEVD EEVEVVLKPE ELRIDVMRAS GPGGQGVNTT DSAVRVVHLP DATA SEQUENCE TGITVTCQTT RSQIKNKELA LKILKARLYE LERKKREEEL KALRGEVEPI DATA SEQUENCE EWGSQIRSYV LDKNYVKDHR TGLMRHDPEN VLDGDLMDLI WAGLEWKAGR DATA SEQUENCE R 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.853 176.870 -0.028 0.000 1.165 6 L CA 0.000 54.867 54.840 0.045 0.000 0.813 6 L CB 0.000 42.133 42.059 0.124 0.000 0.961 7 A N -0.569 122.231 122.820 -0.033 0.000 2.095 7 A HA 0.058 4.378 4.320 0.000 0.000 0.212 7 A C 1.819 179.342 177.584 -0.102 0.000 1.162 7 A CA 0.879 52.879 52.037 -0.061 0.000 0.753 7 A CB 0.165 19.155 19.000 -0.017 0.000 0.840 7 A HN 0.396 nan 8.150 nan 0.000 0.468 8 Q N -1.113 118.630 119.800 -0.096 0.000 2.471 8 Q HA 0.152 4.492 4.340 0.000 0.000 0.241 8 Q C 1.856 177.753 176.000 -0.171 0.000 0.886 8 Q CA 0.548 56.285 55.803 -0.109 0.000 0.953 8 Q CB -0.260 28.449 28.738 -0.050 0.000 1.108 8 Q HN 0.680 nan 8.270 nan 0.000 0.575 9 R N 1.802 122.217 120.500 -0.142 0.000 2.237 9 R HA -0.085 4.255 4.340 0.000 0.000 0.219 9 R C 1.814 177.980 176.300 -0.223 0.000 1.080 9 R CA 0.444 56.462 56.100 -0.137 0.000 0.995 9 R CB -0.247 30.017 30.300 -0.060 0.000 0.875 9 R HN 0.132 nan 8.270 nan 0.000 0.462 10 L N 0.793 121.773 121.223 -0.404 0.000 2.034 10 L HA -0.265 4.075 4.340 0.000 0.000 0.217 10 L C 1.766 178.353 176.870 -0.472 0.000 1.077 10 L CA 1.773 56.129 54.840 -0.807 0.000 0.769 10 L CB -1.442 39.892 42.059 -1.208 0.000 0.890 10 L HN 0.061 nan 8.230 nan 0.000 0.435 11 E N 1.310 121.288 120.200 -0.370 0.000 2.233 11 E HA -0.217 4.133 4.350 0.000 0.000 0.210 11 E C 1.618 178.158 176.600 -0.100 0.000 1.046 11 E CA 1.292 57.523 56.400 -0.281 0.000 0.844 11 E CB -1.318 28.153 29.700 -0.381 0.000 0.741 11 E HN 0.665 nan 8.360 nan 0.000 0.465 12 G N 1.628 110.385 108.800 -0.072 0.000 2.378 12 G HA2 -0.064 3.896 3.960 0.000 0.000 0.334 12 G HA3 -0.064 3.896 3.960 0.000 0.000 0.334 12 G C 0.281 175.224 174.900 0.072 0.000 1.339 12 G CA -0.139 44.972 45.100 0.018 0.000 1.158 12 G HN 0.297 nan 8.290 nan 0.000 0.636 13 L N -0.114 121.162 121.223 0.088 0.000 7.334 13 L HA -0.166 4.174 4.340 0.000 0.000 0.353 13 L C 1.582 178.522 176.870 0.117 0.000 1.722 13 L CA 1.268 56.166 54.840 0.097 0.000 0.718 13 L CB -0.845 41.278 42.059 0.106 0.000 1.475 13 L HN 0.707 nan 8.230 nan 0.000 0.247 14 R N 0.060 120.622 120.500 0.103 0.000 3.246 14 R HA 0.393 4.733 4.340 0.000 0.000 0.144 14 R C 1.236 177.586 176.300 0.083 0.000 0.772 14 R CA 0.231 56.397 56.100 0.110 0.000 1.364 14 R CB 0.344 30.723 30.300 0.132 0.000 1.665 14 R HN 0.435 nan 8.270 nan 0.000 0.520 15 G N 0.225 109.074 108.800 0.083 0.000 2.370 15 G HA2 -0.291 3.669 3.960 0.000 0.000 0.174 15 G HA3 -0.291 3.669 3.960 0.000 0.000 0.174 15 G C 0.340 175.273 174.900 0.055 0.000 1.002 15 G CA 0.093 45.225 45.100 0.054 0.000 0.730 15 G HN 0.242 nan 8.290 nan 0.000 0.497 16 Y N 1.247 121.533 120.300 -0.024 0.000 2.264 16 Y HA -0.175 4.375 4.550 0.000 0.000 0.282 16 Y C 2.009 177.889 175.900 -0.033 0.000 1.204 16 Y CA 2.607 60.682 58.100 -0.042 0.000 1.228 16 Y CB -0.153 38.259 38.460 -0.081 0.000 0.971 16 Y HN 0.364 nan 8.280 nan 0.000 0.538 17 L N -1.217 119.859 121.223 -0.245 0.000 2.356 17 L HA 0.027 4.367 4.340 0.000 0.000 0.193 17 L C 1.889 178.660 176.870 -0.165 0.000 1.087 17 L CA 0.817 55.473 54.840 -0.307 0.000 0.817 17 L CB -0.439 41.513 42.059 -0.178 0.000 1.035 17 L HN -0.102 nan 8.230 nan 0.000 0.482 18 D N 0.249 120.600 120.400 -0.083 0.000 2.352 18 D HA 0.004 4.644 4.640 0.000 0.000 0.232 18 D C 1.678 177.954 176.300 -0.040 0.000 1.055 18 D CA 0.513 54.482 54.000 -0.052 0.000 0.891 18 D CB 0.577 41.361 40.800 -0.026 0.000 0.897 18 D HN 0.181 nan 8.370 nan 0.000 0.529 19 I N 1.004 121.546 120.570 -0.047 0.000 2.810 19 I HA -0.004 4.166 4.170 0.000 0.000 0.262 19 I C -1.250 174.845 176.117 -0.037 0.000 1.131 19 I CA 0.268 61.553 61.300 -0.025 0.000 1.453 19 I CB -1.918 36.081 38.000 -0.001 0.000 1.161 19 I HN -0.084 nan 8.210 nan 0.000 0.444 20 P HA 0.014 nan 4.420 nan 0.000 0.259 20 P C 0.777 178.041 177.300 -0.060 0.000 1.480 20 P CA 0.854 63.915 63.100 -0.065 0.000 0.842 20 P CB 0.437 32.074 31.700 -0.104 0.000 1.513 21 Q N -0.512 119.258 119.800 -0.050 0.000 2.527 21 Q HA 0.080 4.420 4.340 0.000 0.000 0.252 21 Q C 1.651 177.635 176.000 -0.026 0.000 0.827 21 Q CA 0.609 56.388 55.803 -0.040 0.000 0.979 21 Q CB -0.047 28.663 28.738 -0.046 0.000 1.248 21 Q HN 0.077 nan 8.270 nan 0.000 0.578 22 K N 2.414 122.801 120.400 -0.022 0.000 2.487 22 K HA -0.046 4.274 4.320 0.000 0.000 0.192 22 K C 1.552 178.148 176.600 -0.007 0.000 1.027 22 K CA 0.740 57.020 56.287 -0.012 0.000 1.054 22 K CB 0.180 32.675 32.500 -0.009 0.000 0.824 22 K HN 0.307 nan 8.250 nan 0.000 0.510 23 E N -0.732 119.462 120.200 -0.010 0.000 2.031 23 E HA -0.192 4.158 4.350 0.000 0.000 0.193 23 E C 1.163 177.762 176.600 -0.002 0.000 0.994 23 E CA 1.842 58.240 56.400 -0.004 0.000 0.800 23 E CB -0.594 29.102 29.700 -0.006 0.000 0.752 23 E HN 0.295 nan 8.360 nan 0.000 0.447 24 T N -1.914 112.637 114.554 -0.005 0.000 3.081 24 T HA 0.219 4.569 4.350 0.000 0.000 0.250 24 T C 1.693 176.391 174.700 -0.003 0.000 1.100 24 T CA -0.183 61.916 62.100 -0.003 0.000 1.038 24 T CB 0.042 68.907 68.868 -0.004 0.000 0.962 24 T HN 0.099 nan 8.240 nan 0.000 0.516 25 R N 0.620 121.117 120.500 -0.005 0.000 2.115 25 R HA 0.134 4.474 4.340 0.000 0.000 0.230 25 R C 1.962 178.261 176.300 -0.002 0.000 1.111 25 R CA 1.068 57.165 56.100 -0.004 0.000 0.976 25 R CB -0.612 29.684 30.300 -0.006 0.000 0.870 25 R HN 0.391 nan 8.270 nan 0.000 0.445 26 L N 0.551 121.774 121.223 0.001 0.000 2.084 26 L HA -0.057 4.283 4.340 0.000 0.000 0.202 26 L C 2.224 179.098 176.870 0.006 0.000 1.074 26 L CA 1.252 56.094 54.840 0.004 0.000 0.757 26 L CB -0.349 41.714 42.059 0.006 0.000 0.918 26 L HN -0.049 nan 8.230 nan 0.000 0.444 27 K N -0.072 120.331 120.400 0.006 0.000 2.211 27 K HA -0.219 4.101 4.320 0.000 0.000 0.204 27 K C 2.095 178.699 176.600 0.006 0.000 1.047 27 K CA 1.088 57.379 56.287 0.007 0.000 0.935 27 K CB -0.151 32.353 32.500 0.006 0.000 0.728 27 K HN 0.258 nan 8.250 nan 0.000 0.452 28 E N 1.475 121.677 120.200 0.003 0.000 2.110 28 E HA -0.179 4.171 4.350 0.000 0.000 0.193 28 E C 1.552 178.154 176.600 0.003 0.000 0.988 28 E CA 0.950 57.351 56.400 0.002 0.000 0.804 28 E CB -0.030 29.670 29.700 -0.001 0.000 0.745 28 E HN 0.312 nan 8.360 nan 0.000 0.458 29 L N 1.086 122.311 121.223 0.003 0.000 2.711 29 L HA -0.055 4.285 4.340 0.000 0.000 0.242 29 L C 1.921 178.796 176.870 0.008 0.000 1.153 29 L CA 0.108 54.950 54.840 0.004 0.000 0.898 29 L CB 0.050 42.110 42.059 0.002 0.000 1.044 29 L HN 0.042 nan 8.230 nan 0.000 0.437 30 E N 0.174 120.379 120.200 0.009 0.000 2.075 30 E HA 0.051 4.401 4.350 0.000 0.000 0.193 30 E C 0.712 177.320 176.600 0.013 0.000 0.950 30 E CA 0.106 56.514 56.400 0.013 0.000 0.859 30 E CB 0.126 29.834 29.700 0.013 0.000 0.846 30 E HN 0.283 nan 8.360 nan 0.000 0.467 31 R N 1.001 121.507 120.500 0.010 0.000 2.829 31 R HA -0.007 4.333 4.340 0.000 0.000 0.267 31 R C -0.016 176.290 176.300 0.010 0.000 0.985 31 R CA 0.255 56.361 56.100 0.009 0.000 1.128 31 R CB -0.255 30.049 30.300 0.007 0.000 1.010 31 R HN 0.111 nan 8.270 nan 0.000 0.449 32 R N 0.528 121.033 120.500 0.009 0.000 2.557 32 R HA -0.217 4.123 4.340 0.000 0.000 0.289 32 R C -0.528 175.778 176.300 0.011 0.000 1.001 32 R CA 0.090 56.196 56.100 0.009 0.000 0.869 32 R CB -1.400 28.904 30.300 0.007 0.000 2.320 32 R HN 0.435 nan 8.270 nan 0.000 0.517 33 L N 3.028 124.259 121.223 0.014 0.000 2.776 33 L HA -0.166 4.174 4.340 0.000 0.000 0.283 33 L C 1.725 178.604 176.870 0.015 0.000 1.194 33 L CA 1.009 55.860 54.840 0.018 0.000 0.947 33 L CB -0.019 42.053 42.059 0.021 0.000 1.255 33 L HN 0.606 nan 8.230 nan 0.000 0.481 34 E N 3.054 123.263 120.200 0.015 0.000 2.296 34 E HA -0.012 4.338 4.350 0.000 0.000 0.196 34 E C -0.388 176.220 176.600 0.013 0.000 1.143 34 E CA -0.381 56.025 56.400 0.009 0.000 1.145 34 E CB -0.019 29.683 29.700 0.004 0.000 1.215 34 E HN 0.589 nan 8.360 nan 0.000 0.447 35 D N 1.148 121.560 120.400 0.020 0.000 2.848 35 D HA -0.093 4.547 4.640 0.000 0.000 0.245 35 D C -1.877 174.445 176.300 0.038 0.000 1.122 35 D CA 0.145 54.161 54.000 0.028 0.000 0.769 35 D CB -0.227 40.586 40.800 0.021 0.000 1.025 35 D HN 0.339 nan 8.370 nan 0.000 0.423 36 P HA -0.068 nan 4.420 nan 0.000 0.296 36 P C 1.189 178.566 177.300 0.128 0.000 1.447 36 P CA 0.405 63.549 63.100 0.074 0.000 0.750 36 P CB 0.159 31.907 31.700 0.079 0.000 1.451 37 S N 0.133 115.897 115.700 0.108 0.000 2.359 37 S HA -0.162 4.308 4.470 0.000 0.000 0.223 37 S C 0.961 175.705 174.600 0.241 0.000 1.039 37 S CA 1.149 59.448 58.200 0.165 0.000 1.042 37 S CB -0.599 62.660 63.200 0.098 0.000 0.915 37 S HN 0.059 nan 8.310 nan 0.000 0.439 38 L N 3.526 124.755 121.223 0.010 0.000 2.437 38 L HA 0.274 4.614 4.340 0.000 0.000 0.243 38 L C 0.018 176.675 176.870 -0.355 0.000 1.346 38 L CA -0.404 54.241 54.840 -0.324 0.000 1.233 38 L CB -1.648 40.229 42.059 -0.302 0.000 1.436 38 L HN 0.474 nan 8.230 nan 0.000 0.416 39 W N 1.322 122.623 121.300 0.003 0.000 2.493 39 W HA 0.087 4.747 4.660 0.000 0.000 0.337 39 W C 0.437 176.958 176.519 0.003 0.000 1.234 39 W CA 0.103 57.450 57.345 0.003 0.000 1.286 39 W CB -0.040 29.422 29.460 0.003 0.000 1.188 39 W HN 0.392 nan 8.180 nan 0.000 0.564 40 N N 1.398 120.088 118.700 -0.018 0.000 2.796 40 N HA -0.179 4.561 4.740 0.000 0.000 0.334 40 N C 1.239 176.757 175.510 0.013 0.000 1.095 40 N CA 0.343 53.351 53.050 -0.069 0.000 1.617 40 N CB -0.848 37.549 38.487 -0.150 0.000 0.807 40 N HN 0.651 nan 8.380 nan 0.000 1.462 41 D N 2.917 123.316 120.400 -0.002 0.000 2.170 41 D HA -0.123 4.517 4.640 0.000 0.000 0.193 41 D C -1.005 175.316 176.300 0.035 0.000 1.004 41 D CA 1.579 55.587 54.000 0.012 0.000 0.860 41 D CB -0.904 39.899 40.800 0.005 0.000 0.931 41 D HN 0.246 nan 8.370 nan 0.000 0.448 42 P HA -0.172 nan 4.420 nan 0.000 0.218 42 P C 1.115 178.455 177.300 0.066 0.000 1.146 42 P CA 1.305 64.443 63.100 0.064 0.000 0.820 42 P CB -0.080 31.675 31.700 0.091 0.000 0.778 43 E N 0.478 120.726 120.200 0.079 0.000 2.072 43 E HA -0.033 4.317 4.350 0.000 0.000 0.190 43 E C 1.868 178.498 176.600 0.050 0.000 0.982 43 E CA 1.150 57.595 56.400 0.075 0.000 0.803 43 E CB -0.862 28.896 29.700 0.097 0.000 0.755 43 E HN 0.259 nan 8.360 nan 0.000 0.453 44 A N 1.051 123.896 122.820 0.042 0.000 2.476 44 A HA 0.490 4.810 4.320 0.000 0.000 0.263 44 A C 1.310 178.910 177.584 0.028 0.000 1.342 44 A CA 0.513 52.569 52.037 0.031 0.000 0.926 44 A CB -0.405 18.610 19.000 0.025 0.000 1.019 44 A HN 0.176 nan 8.150 nan 0.000 0.515 45 A N 0.600 123.439 122.820 0.031 0.000 3.707 45 A HA 0.116 4.436 4.320 0.000 0.000 0.150 45 A C 1.859 179.457 177.584 0.024 0.000 1.404 45 A CA 0.770 52.824 52.037 0.027 0.000 0.977 45 A CB -0.580 18.439 19.000 0.031 0.000 1.174 45 A HN 0.441 nan 8.150 nan 0.000 0.547 46 R N -0.229 120.285 120.500 0.023 0.000 2.204 46 R HA -0.227 4.113 4.340 0.000 0.000 0.253 46 R C 2.146 178.459 176.300 0.022 0.000 1.172 46 R CA 2.117 58.229 56.100 0.021 0.000 0.994 46 R CB -0.302 30.010 30.300 0.020 0.000 0.874 46 R HN 0.650 nan 8.270 nan 0.000 0.462 47 K N 0.041 120.455 120.400 0.024 0.000 2.026 47 K HA -0.141 4.179 4.320 0.000 0.000 0.208 47 K C 1.984 178.599 176.600 0.025 0.000 1.048 47 K CA 1.856 58.158 56.287 0.025 0.000 0.929 47 K CB -0.020 32.496 32.500 0.027 0.000 0.713 47 K HN 0.219 nan 8.250 nan 0.000 0.439 48 V N -1.919 118.009 119.914 0.023 0.000 2.307 48 V HA -0.126 3.994 4.120 0.000 0.000 0.245 48 V C 1.944 178.050 176.094 0.021 0.000 1.045 48 V CA 2.194 64.507 62.300 0.022 0.000 1.024 48 V CB -0.723 31.111 31.823 0.019 0.000 0.651 48 V HN 0.264 nan 8.190 nan 0.000 0.449 49 S N -0.678 115.033 115.700 0.018 0.000 2.631 49 S HA -0.001 4.469 4.470 0.000 0.000 0.217 49 S C 1.752 176.364 174.600 0.020 0.000 0.958 49 S CA 0.358 58.567 58.200 0.016 0.000 0.920 49 S CB -0.602 62.605 63.200 0.012 0.000 0.776 49 S HN 0.696 nan 8.310 nan 0.000 0.517 50 Q N 0.863 120.677 119.800 0.023 0.000 2.444 50 Q HA 0.031 4.371 4.340 0.000 0.000 0.206 50 Q C 1.574 177.592 176.000 0.029 0.000 0.948 50 Q CA 0.533 56.351 55.803 0.025 0.000 0.946 50 Q CB 0.038 28.791 28.738 0.025 0.000 1.027 50 Q HN 0.785 nan 8.270 nan 0.000 0.513 51 E N -0.432 119.786 120.200 0.030 0.000 2.072 51 E HA -0.105 4.245 4.350 0.000 0.000 0.190 51 E C 1.627 178.251 176.600 0.040 0.000 0.982 51 E CA 0.981 57.403 56.400 0.037 0.000 0.803 51 E CB 0.071 29.793 29.700 0.036 0.000 0.755 51 E HN 0.371 nan 8.360 nan 0.000 0.453 52 A N 0.900 123.740 122.820 0.033 0.000 1.930 52 A HA 0.142 4.462 4.320 0.000 0.000 0.215 52 A C 2.322 179.929 177.584 0.039 0.000 1.176 52 A CA 1.099 53.157 52.037 0.035 0.000 0.632 52 A CB -0.489 18.520 19.000 0.014 0.000 0.819 52 A HN 0.364 nan 8.150 nan 0.000 0.445 53 A N -0.583 122.256 122.820 0.032 0.000 2.131 53 A HA -0.123 4.197 4.320 0.000 0.000 0.220 53 A C 2.093 179.699 177.584 0.037 0.000 1.158 53 A CA 1.598 53.654 52.037 0.031 0.000 0.665 53 A CB -0.335 18.680 19.000 0.025 0.000 0.795 53 A HN 0.483 nan 8.150 nan 0.000 0.460 54 R N -0.960 119.564 120.500 0.040 0.000 2.508 54 R HA 0.370 4.710 4.340 0.000 0.000 0.300 54 R C 1.009 177.340 176.300 0.052 0.000 0.970 54 R CA -0.047 56.078 56.100 0.042 0.000 1.102 54 R CB -0.006 30.317 30.300 0.038 0.000 1.246 54 R HN 0.493 nan 8.270 nan 0.000 0.539 55 L N 0.223 121.485 121.223 0.064 0.000 2.513 55 L HA 0.189 4.529 4.340 0.000 0.000 0.222 55 L C 2.132 179.068 176.870 0.109 0.000 1.096 55 L CA 0.327 55.221 54.840 0.091 0.000 0.857 55 L CB -0.005 42.118 42.059 0.106 0.000 1.026 55 L HN 0.157 nan 8.230 nan 0.000 0.469 56 R N 0.110 120.662 120.500 0.088 0.000 2.153 56 R HA -0.038 4.302 4.340 0.000 0.000 0.218 56 R C 1.783 178.132 176.300 0.082 0.000 1.072 56 R CA 0.634 56.789 56.100 0.093 0.000 0.990 56 R CB 0.122 30.463 30.300 0.068 0.000 0.889 56 R HN 0.303 nan 8.270 nan 0.000 0.452 57 R N -0.964 119.574 120.500 0.063 0.000 2.313 57 R HA 0.077 4.417 4.340 0.000 0.000 0.199 57 R C 0.973 177.305 176.300 0.054 0.000 0.958 57 R CA 0.759 56.890 56.100 0.052 0.000 1.047 57 R CB 0.373 30.697 30.300 0.039 0.000 0.955 57 R HN 0.078 nan 8.270 nan 0.000 0.481 58 T N -0.404 114.185 114.554 0.058 0.000 3.037 58 T HA 0.077 4.427 4.350 0.000 0.000 0.251 58 T C 1.254 175.976 174.700 0.036 0.000 1.079 58 T CA 0.446 62.562 62.100 0.027 0.000 1.067 58 T CB 0.584 69.460 68.868 0.014 0.000 0.948 58 T HN -0.026 nan 8.240 nan 0.000 0.496 59 V N 1.521 121.499 119.914 0.107 0.000 3.276 59 V HA 0.184 4.304 4.120 0.000 0.000 0.319 59 V C 1.465 177.700 176.094 0.234 0.000 1.427 59 V CA 0.063 62.501 62.300 0.230 0.000 1.102 59 V CB 0.503 32.445 31.823 0.198 0.000 1.020 59 V HN 0.449 nan 8.190 nan 0.000 0.456 60 D N 0.026 120.508 120.400 0.136 0.000 2.597 60 D HA -0.086 4.554 4.640 0.000 0.000 0.261 60 D C 1.892 178.220 176.300 0.047 0.000 1.023 60 D CA 1.310 55.352 54.000 0.071 0.000 0.927 60 D CB 0.938 41.769 40.800 0.052 0.000 1.168 60 D HN 0.240 nan 8.370 nan 0.000 0.491 61 T N -0.596 113.997 114.554 0.064 0.000 3.085 61 T HA -0.026 4.324 4.350 0.000 0.000 0.263 61 T C 1.417 176.159 174.700 0.069 0.000 1.127 61 T CA 0.440 62.565 62.100 0.042 0.000 1.103 61 T CB -0.523 68.365 68.868 0.033 0.000 0.921 61 T HN 0.150 nan 8.240 nan 0.000 0.510 62 F N 1.705 121.618 119.950 -0.061 0.000 2.219 62 F HA 0.352 4.879 4.527 0.000 0.000 0.294 62 F C 2.203 177.967 175.800 -0.060 0.000 1.086 62 F CA 0.705 58.656 58.000 -0.081 0.000 1.330 62 F CB -0.291 38.640 39.000 -0.115 0.000 1.047 62 F HN -0.028 nan 8.300 nan 0.000 0.495 63 R N -0.405 119.959 120.500 -0.227 0.000 2.236 63 R HA -0.043 4.297 4.340 0.000 0.000 0.208 63 R C 2.227 178.415 176.300 -0.187 0.000 1.036 63 R CA 0.987 56.900 56.100 -0.311 0.000 1.001 63 R CB -0.260 29.958 30.300 -0.137 0.000 0.896 63 R HN 0.365 nan 8.270 nan 0.000 0.464 64 S N -0.293 115.343 115.700 -0.108 0.000 2.425 64 S HA 0.075 4.545 4.470 0.000 0.000 0.225 64 S C 1.559 176.114 174.600 -0.075 0.000 1.024 64 S CA 0.357 58.517 58.200 -0.068 0.000 0.951 64 S CB 0.207 63.391 63.200 -0.027 0.000 0.796 64 S HN 0.373 nan 8.310 nan 0.000 0.498 65 L N 0.656 121.827 121.223 -0.086 0.000 2.664 65 L HA 0.391 4.731 4.340 0.000 0.000 0.233 65 L C 2.167 178.967 176.870 -0.117 0.000 1.113 65 L CA 0.337 55.135 54.840 -0.070 0.000 0.896 65 L CB -0.039 42.006 42.059 -0.023 0.000 1.163 65 L HN 0.256 nan 8.230 nan 0.000 0.497 66 E N 0.745 120.797 120.200 -0.246 0.000 2.122 66 E HA -0.075 4.275 4.350 0.000 0.000 0.190 66 E C 1.906 178.375 176.600 -0.218 0.000 0.977 66 E CA 1.203 57.404 56.400 -0.333 0.000 0.820 66 E CB 0.169 29.405 29.700 -0.773 0.000 0.770 66 E HN 0.156 nan 8.360 nan 0.000 0.462 67 S N 0.335 115.918 115.700 -0.194 0.000 2.558 67 S HA -0.007 4.463 4.470 0.000 0.000 0.217 67 S C 0.887 175.434 174.600 -0.088 0.000 0.975 67 S CA 0.607 58.730 58.200 -0.128 0.000 0.912 67 S CB -0.019 63.112 63.200 -0.115 0.000 0.776 67 S HN 0.258 nan 8.310 nan 0.000 0.526 68 D N 1.115 121.464 120.400 -0.086 0.000 2.349 68 D HA 0.096 4.736 4.640 0.000 0.000 0.224 68 D C 1.342 177.613 176.300 -0.047 0.000 1.029 68 D CA -0.019 53.948 54.000 -0.056 0.000 0.879 68 D CB -0.089 40.682 40.800 -0.048 0.000 0.906 68 D HN 0.207 nan 8.370 nan 0.000 0.528 69 L N 0.640 121.828 121.223 -0.058 0.000 1.909 69 L HA -0.046 4.294 4.340 0.000 0.000 0.216 69 L C 1.534 178.383 176.870 -0.034 0.000 1.097 69 L CA 1.721 56.535 54.840 -0.044 0.000 0.777 69 L CB -0.459 41.568 42.059 -0.054 0.000 0.887 69 L HN -0.076 nan 8.230 nan 0.000 0.432 70 Q N -0.582 119.196 119.800 -0.036 0.000 2.282 70 Q HA 0.105 4.445 4.340 0.000 0.000 0.205 70 Q C 1.533 177.516 176.000 -0.029 0.000 0.915 70 Q CA 0.414 56.200 55.803 -0.028 0.000 0.949 70 Q CB -0.125 28.597 28.738 -0.027 0.000 1.035 70 Q HN 0.732 nan 8.270 nan 0.000 0.484 71 G N 0.265 109.046 108.800 -0.033 0.000 2.598 71 G HA2 -0.100 3.860 3.960 0.000 0.000 0.215 71 G HA3 -0.100 3.860 3.960 0.000 0.000 0.215 71 G C 1.024 175.911 174.900 -0.022 0.000 1.131 71 G CA 0.284 45.366 45.100 -0.031 0.000 0.785 71 G HN 0.286 nan 8.290 nan 0.000 0.539 72 L N 0.557 121.769 121.223 -0.019 0.000 3.014 72 L HA 0.350 4.690 4.340 0.000 0.000 0.263 72 L C 1.486 178.348 176.870 -0.012 0.000 1.207 72 L CA -0.253 54.578 54.840 -0.014 0.000 1.017 72 L CB 0.581 42.634 42.059 -0.011 0.000 1.360 72 L HN 0.106 nan 8.230 nan 0.000 0.560 73 L N -0.070 121.144 121.223 -0.014 0.000 2.599 73 L HA 0.063 4.403 4.340 0.000 0.000 0.230 73 L C 1.203 178.067 176.870 -0.011 0.000 1.141 73 L CA 1.405 56.237 54.840 -0.013 0.000 0.877 73 L CB 0.052 42.102 42.059 -0.015 0.000 1.009 73 L HN 0.401 nan 8.230 nan 0.000 0.447 74 E N -1.217 118.976 120.200 -0.011 0.000 2.367 74 E HA 0.067 4.418 4.350 0.000 0.000 0.204 74 E C 1.359 177.955 176.600 -0.008 0.000 0.840 74 E CA -0.274 56.120 56.400 -0.010 0.000 1.051 74 E CB 0.443 30.137 29.700 -0.011 0.000 1.051 74 E HN 0.175 nan 8.360 nan 0.000 0.509 75 L N 1.191 122.408 121.223 -0.008 0.000 2.627 75 L HA 0.200 4.540 4.340 0.000 0.000 0.233 75 L C 1.628 178.495 176.870 -0.005 0.000 1.144 75 L CA 0.962 55.798 54.840 -0.007 0.000 0.892 75 L CB -0.460 41.594 42.059 -0.007 0.000 1.039 75 L HN 0.260 nan 8.230 nan 0.000 0.442 76 M N -1.513 118.083 119.600 -0.006 0.000 2.414 76 M HA 0.029 4.509 4.480 0.000 0.000 0.251 76 M C 1.022 177.319 176.300 -0.004 0.000 1.116 76 M CA 0.731 56.028 55.300 -0.005 0.000 1.056 76 M CB 0.657 33.253 32.600 -0.005 0.000 1.388 76 M HN 0.145 nan 8.290 nan 0.000 0.487 77 E N 0.410 120.607 120.200 -0.005 0.000 2.629 77 E HA 0.001 4.351 4.350 0.000 0.000 0.197 77 E C -0.182 176.416 176.600 -0.004 0.000 0.955 77 E CA 0.148 56.545 56.400 -0.004 0.000 1.191 77 E CB 0.298 29.995 29.700 -0.005 0.000 1.175 77 E HN 0.386 nan 8.360 nan 0.000 0.501 78 E N 1.901 122.099 120.200 -0.004 0.000 2.206 78 E HA 0.171 4.521 4.350 0.000 0.000 0.244 78 E C 0.284 176.882 176.600 -0.004 0.000 1.055 78 E CA -0.230 56.167 56.400 -0.004 0.000 0.970 78 E CB 0.579 30.276 29.700 -0.004 0.000 1.256 78 E HN -0.029 nan 8.360 nan 0.000 0.456 79 L N 1.337 122.559 121.223 -0.003 0.000 1.951 79 L HA -0.083 4.257 4.340 0.000 0.000 0.222 79 L C -1.093 175.776 176.870 -0.002 0.000 1.078 79 L CA 1.543 56.382 54.840 -0.002 0.000 0.778 79 L CB -1.724 40.334 42.059 -0.001 0.000 0.893 79 L HN 0.472 nan 8.230 nan 0.000 0.436 80 P HA 0.265 nan 4.420 nan 0.000 0.261 80 P C -0.951 176.348 177.300 -0.003 0.000 1.203 80 P CA 0.574 63.673 63.100 -0.002 0.000 0.767 80 P CB 0.538 32.237 31.700 -0.001 0.000 0.785 81 A N 2.895 125.713 122.820 -0.003 0.000 2.602 81 A HA 0.560 4.880 4.320 0.000 0.000 0.290 81 A C 0.257 177.839 177.584 -0.004 0.000 1.114 81 A CA -0.297 51.738 52.037 -0.004 0.000 0.683 81 A CB 1.497 20.494 19.000 -0.005 0.000 1.281 81 A HN 0.348 nan 8.150 nan 0.000 0.416 82 E N -0.682 119.516 120.200 -0.004 0.000 2.419 82 E HA 0.055 4.405 4.350 0.000 0.000 0.197 82 E C 0.957 177.554 176.600 -0.005 0.000 0.920 82 E CA 0.300 56.698 56.400 -0.004 0.000 1.085 82 E CB 0.091 29.789 29.700 -0.003 0.000 1.084 82 E HN 0.605 nan 8.360 nan 0.000 0.490 83 E N 1.090 121.287 120.200 -0.006 0.000 2.396 83 E HA -0.133 4.217 4.350 0.000 0.000 0.200 83 E C 1.606 178.200 176.600 -0.009 0.000 1.023 83 E CA 0.634 57.030 56.400 -0.007 0.000 0.857 83 E CB 0.132 29.828 29.700 -0.008 0.000 0.775 83 E HN 0.129 nan 8.360 nan 0.000 0.525 84 R N 0.099 120.594 120.500 -0.008 0.000 2.265 84 R HA 0.101 4.441 4.340 0.000 0.000 0.194 84 R C 0.920 177.216 176.300 -0.007 0.000 0.931 84 R CA 0.228 56.323 56.100 -0.009 0.000 1.032 84 R CB 0.253 30.547 30.300 -0.009 0.000 0.980 84 R HN 0.058 nan 8.270 nan 0.000 0.497 85 E N 0.331 120.527 120.200 -0.006 0.000 2.569 85 E HA 0.298 4.648 4.350 0.000 0.000 0.205 85 E C 0.202 176.800 176.600 -0.003 0.000 1.006 85 E CA -0.054 56.343 56.400 -0.004 0.000 0.985 85 E CB 1.325 31.023 29.700 -0.003 0.000 1.060 85 E HN 0.195 nan 8.360 nan 0.000 0.460 86 A N 0.155 122.972 122.820 -0.005 0.000 2.600 86 A HA 0.309 4.629 4.320 0.000 0.000 0.252 86 A C 1.041 178.622 177.584 -0.005 0.000 1.200 86 A CA -0.188 51.847 52.037 -0.004 0.000 0.981 86 A CB 0.470 19.467 19.000 -0.004 0.000 1.207 86 A HN 0.204 nan 8.150 nan 0.000 0.577 87 L N -1.656 119.563 121.223 -0.007 0.000 3.520 87 L HA 0.396 4.736 4.340 0.000 0.000 0.323 87 L C 1.172 178.037 176.870 -0.009 0.000 1.246 87 L CA 0.280 55.115 54.840 -0.009 0.000 1.085 87 L CB 0.412 42.464 42.059 -0.012 0.000 1.477 87 L HN 0.261 nan 8.230 nan 0.000 0.624 88 K N 0.500 120.896 120.400 -0.007 0.000 2.353 88 K HA 0.212 4.532 4.320 0.000 0.000 0.195 88 K C -1.162 175.436 176.600 -0.004 0.000 1.031 88 K CA -0.121 56.162 56.287 -0.007 0.000 1.079 88 K CB 0.336 32.832 32.500 -0.007 0.000 0.857 88 K HN 0.185 nan 8.250 nan 0.000 0.535 89 P HA -0.069 nan 4.420 nan 0.000 0.236 89 P C -0.226 177.075 177.300 0.001 0.000 1.177 89 P CA 0.897 63.998 63.100 0.001 0.000 0.773 89 P CB 0.240 31.941 31.700 0.002 0.000 0.878 90 E N -0.888 119.312 120.200 -0.001 0.000 2.479 90 E HA 0.075 4.425 4.350 0.000 0.000 0.193 90 E C 1.470 178.068 176.600 -0.003 0.000 1.049 90 E CA -0.093 56.306 56.400 -0.000 0.000 0.870 90 E CB -0.094 29.605 29.700 -0.002 0.000 0.944 90 E HN 0.151 nan 8.360 nan 0.000 0.492 91 L N 0.677 121.897 121.223 -0.004 0.000 2.470 91 L HA 0.088 4.428 4.340 0.000 0.000 0.219 91 L C 1.808 178.676 176.870 -0.002 0.000 1.071 91 L CA 0.863 55.699 54.840 -0.007 0.000 0.850 91 L CB 0.458 42.511 42.059 -0.011 0.000 1.040 91 L HN -0.127 nan 8.230 nan 0.000 0.475 92 E N 0.599 120.800 120.200 0.001 0.000 2.152 92 E HA -0.190 4.160 4.350 0.000 0.000 0.192 92 E C 1.322 177.927 176.600 0.008 0.000 0.983 92 E CA 1.272 57.676 56.400 0.005 0.000 0.818 92 E CB 0.032 29.736 29.700 0.007 0.000 0.758 92 E HN 0.750 nan 8.360 nan 0.000 0.467 93 E N -0.205 120.000 120.200 0.007 0.000 2.463 93 E HA 0.313 4.663 4.350 0.000 0.000 0.193 93 E C 1.360 177.964 176.600 0.007 0.000 1.041 93 E CA 0.319 56.724 56.400 0.009 0.000 0.879 93 E CB 0.445 30.152 29.700 0.011 0.000 0.997 93 E HN 0.063 nan 8.360 nan 0.000 0.478 94 A N 1.118 123.940 122.820 0.003 0.000 2.095 94 A HA 0.429 4.749 4.320 0.000 0.000 0.212 94 A C 2.224 179.806 177.584 -0.003 0.000 1.162 94 A CA 0.677 52.715 52.037 0.001 0.000 0.753 94 A CB 0.052 19.050 19.000 -0.003 0.000 0.840 94 A HN 0.329 nan 8.150 nan 0.000 0.468 95 A N 0.050 122.870 122.820 -0.001 0.000 2.081 95 A HA 0.125 4.445 4.320 0.000 0.000 0.214 95 A C 1.925 179.509 177.584 -0.000 0.000 1.158 95 A CA 1.051 53.087 52.037 -0.002 0.000 0.724 95 A CB -0.101 18.901 19.000 0.004 0.000 0.826 95 A HN 0.451 nan 8.150 nan 0.000 0.463 96 K N -0.023 120.381 120.400 0.007 0.000 2.098 96 K HA 0.057 4.377 4.320 0.000 0.000 0.203 96 K C 1.879 178.483 176.600 0.008 0.000 1.051 96 K CA 0.985 57.281 56.287 0.014 0.000 0.957 96 K CB -0.040 32.473 32.500 0.021 0.000 0.738 96 K HN 0.250 nan 8.250 nan 0.000 0.447 97 K N 0.999 121.401 120.400 0.005 0.000 2.007 97 K HA -0.068 4.252 4.320 0.000 0.000 0.206 97 K C 2.099 178.692 176.600 -0.012 0.000 1.047 97 K CA 0.763 57.053 56.287 0.004 0.000 0.937 97 K CB -0.221 32.284 32.500 0.009 0.000 0.718 97 K HN -0.029 nan 8.250 nan 0.000 0.438 98 L N 2.086 123.296 121.223 -0.022 0.000 2.263 98 L HA -0.243 4.097 4.340 0.000 0.000 0.216 98 L C 1.828 178.642 176.870 -0.092 0.000 1.111 98 L CA 1.825 56.636 54.840 -0.048 0.000 0.773 98 L CB -0.423 41.607 42.059 -0.048 0.000 0.906 98 L HN 0.215 nan 8.230 nan 0.000 0.439 99 D N -0.810 119.539 120.400 -0.084 0.000 2.091 99 D HA -0.175 4.465 4.640 0.000 0.000 0.199 99 D C 1.836 178.057 176.300 -0.131 0.000 0.980 99 D CA 1.453 55.370 54.000 -0.138 0.000 0.831 99 D CB 0.000 40.779 40.800 -0.034 0.000 0.987 99 D HN 0.514 nan 8.370 nan 0.000 0.460 100 E N -0.265 119.919 120.200 -0.027 0.000 2.002 100 E HA -0.188 4.162 4.350 0.000 0.000 0.205 100 E C 2.318 178.930 176.600 0.020 0.000 1.020 100 E CA 0.790 57.202 56.400 0.019 0.000 0.856 100 E CB -0.291 29.429 29.700 0.033 0.000 0.788 100 E HN 0.149 nan 8.360 nan 0.000 0.477 101 L N 0.343 121.579 121.223 0.023 0.000 2.030 101 L HA -0.270 4.070 4.340 0.000 0.000 0.222 101 L C 2.469 179.386 176.870 0.078 0.000 1.082 101 L CA 1.798 56.666 54.840 0.047 0.000 0.785 101 L CB -1.051 41.035 42.059 0.044 0.000 0.895 101 L HN 0.303 nan 8.230 nan 0.000 0.439 102 Y N -0.505 119.722 120.300 -0.122 0.000 2.497 102 Y HA -0.155 4.395 4.550 0.000 0.000 0.292 102 Y C 1.767 177.659 175.900 -0.013 0.000 1.137 102 Y CA 1.344 59.367 58.100 -0.129 0.000 1.285 102 Y CB -0.329 37.972 38.460 -0.265 0.000 0.991 102 Y HN 0.433 nan 8.280 nan 0.000 0.556 103 H N -1.525 117.404 119.070 -0.234 0.000 2.510 103 H HA 0.198 4.754 4.556 0.000 0.000 0.266 103 H C 0.821 176.103 175.328 -0.076 0.000 1.146 103 H CA -0.142 55.703 56.048 -0.338 0.000 0.993 103 H CB 0.702 30.225 29.762 -0.399 0.000 1.727 103 H HN 0.183 nan 8.280 nan 0.000 0.590 104 Q N -0.561 119.286 119.800 0.077 0.000 2.342 104 Q HA 0.034 4.374 4.340 0.000 0.000 0.261 104 Q C 1.819 177.870 176.000 0.084 0.000 0.841 104 Q CA 0.554 56.408 55.803 0.086 0.000 0.969 104 Q CB 0.771 29.551 28.738 0.070 0.000 1.136 104 Q HN 0.217 nan 8.270 nan 0.000 0.528 105 T N 0.206 114.803 114.554 0.072 0.000 3.107 105 T HA 0.243 4.593 4.350 0.000 0.000 0.249 105 T C 1.341 176.101 174.700 0.100 0.000 1.096 105 T CA 0.136 62.285 62.100 0.082 0.000 1.012 105 T CB 0.012 68.924 68.868 0.073 0.000 0.977 105 T HN 0.072 nan 8.240 nan 0.000 0.527 106 L N -0.275 121.009 121.223 0.102 0.000 2.425 106 L HA 0.362 4.702 4.340 0.000 0.000 0.215 106 L C 1.659 178.714 176.870 0.309 0.000 1.065 106 L CA 0.509 55.439 54.840 0.151 0.000 0.842 106 L CB 0.010 42.107 42.059 0.062 0.000 1.033 106 L HN 0.244 nan 8.230 nan 0.000 0.474 107 L N -0.576 120.809 121.223 0.269 0.000 2.700 107 L HA 0.159 4.499 4.340 0.000 0.000 0.234 107 L C 0.384 177.298 176.870 0.073 0.000 1.156 107 L CA -0.144 54.844 54.840 0.247 0.000 0.946 107 L CB -0.494 41.658 42.059 0.154 0.000 1.216 107 L HN 0.123 nan 8.230 nan 0.000 0.493 108 N N 2.236 121.054 118.700 0.197 0.000 2.807 108 N HA 0.288 5.028 4.740 0.000 0.000 0.259 108 N C -0.734 174.933 175.510 0.262 0.000 1.149 108 N CA -0.192 52.936 53.050 0.130 0.000 1.042 108 N CB -0.170 38.389 38.487 0.119 0.000 1.367 108 N HN 0.235 nan 8.380 nan 0.000 0.516 109 F N 0.214 120.211 119.950 0.079 0.000 2.858 109 F HA 0.595 5.122 4.527 0.000 0.000 0.319 109 F C -2.135 173.715 175.800 0.083 0.000 1.166 109 F CA -1.694 56.355 58.000 0.082 0.000 0.899 109 F CB -0.281 38.782 39.000 0.105 0.000 1.332 109 F HN 0.039 nan 8.300 nan 0.000 0.461 110 P HA -0.207 nan 4.420 nan 0.000 0.231 110 P C -0.763 176.481 177.300 -0.094 0.000 0.994 110 P CA 1.395 64.577 63.100 0.137 0.000 1.035 110 P CB -0.306 31.628 31.700 0.390 0.000 0.646 111 H N -1.217 117.828 119.070 -0.042 0.000 3.086 111 H HA 0.398 4.954 4.556 0.000 0.000 0.265 111 H C 0.823 176.078 175.328 -0.121 0.000 1.092 111 H CA 0.414 56.377 56.048 -0.142 0.000 1.487 111 H CB -0.112 29.480 29.762 -0.284 0.000 1.514 111 H HN 0.269 nan 8.280 nan 0.000 0.497 112 A N 3.639 126.366 122.820 -0.154 0.000 2.164 112 A HA -0.012 4.308 4.320 0.000 0.000 0.218 112 A C 2.002 179.599 177.584 0.021 0.000 2.050 112 A CA 0.081 52.001 52.037 -0.196 0.000 0.910 112 A CB -0.003 18.741 19.000 -0.427 0.000 1.391 112 A HN 0.650 nan 8.150 nan 0.000 0.614 113 E N 1.547 121.733 120.200 -0.022 0.000 2.333 113 E HA -0.173 4.177 4.350 0.000 0.000 0.200 113 E C 0.176 176.791 176.600 0.025 0.000 1.010 113 E CA 0.889 57.298 56.400 0.014 0.000 0.841 113 E CB -0.770 28.923 29.700 -0.012 0.000 0.757 113 E HN 0.340 nan 8.360 nan 0.000 0.508 114 K N 1.375 121.801 120.400 0.043 0.000 2.339 114 K HA 0.056 4.376 4.320 0.000 0.000 0.260 114 K C 0.104 176.739 176.600 0.059 0.000 0.989 114 K CA 0.165 56.481 56.287 0.048 0.000 0.888 114 K CB 0.141 32.685 32.500 0.074 0.000 0.983 114 K HN 0.164 nan 8.250 nan 0.000 0.515 115 N N -0.013 118.701 118.700 0.022 0.000 2.479 115 N HA 0.378 5.118 4.740 0.000 0.000 0.285 115 N C -1.023 174.529 175.510 0.070 0.000 1.075 115 N CA -0.651 52.397 53.050 -0.003 0.000 0.967 115 N CB 1.385 39.841 38.487 -0.053 0.000 1.137 115 N HN 0.542 nan 8.380 nan 0.000 0.472 116 A N 2.411 125.288 122.820 0.095 0.000 2.302 116 A HA 0.558 4.878 4.320 0.000 0.000 0.285 116 A C -0.230 177.396 177.584 0.070 0.000 1.105 116 A CA -0.364 51.764 52.037 0.151 0.000 0.816 116 A CB 0.206 19.294 19.000 0.147 0.000 1.067 116 A HN 0.672 nan 8.150 nan 0.000 0.489 117 I N 1.766 122.379 120.570 0.072 0.000 2.439 117 I HA 0.263 4.433 4.170 0.000 0.000 0.283 117 I C -0.866 175.245 176.117 -0.010 0.000 1.023 117 I CA 0.009 61.323 61.300 0.024 0.000 1.100 117 I CB 1.537 39.553 38.000 0.028 0.000 1.238 117 I HN 0.460 nan 8.210 nan 0.000 0.445 118 L N 6.114 127.304 121.223 -0.056 0.000 2.275 118 L HA 0.492 4.832 4.340 0.000 0.000 0.288 118 L C -0.221 176.559 176.870 -0.150 0.000 1.046 118 L CA -0.080 54.679 54.840 -0.134 0.000 0.805 118 L CB 1.456 43.400 42.059 -0.192 0.000 1.193 118 L HN 0.544 nan 8.230 nan 0.000 0.426 119 T N 4.992 119.433 114.554 -0.188 0.000 2.791 119 T HA 0.574 4.924 4.350 0.000 0.000 0.288 119 T C -0.197 174.303 174.700 -0.333 0.000 0.999 119 T CA -0.218 61.720 62.100 -0.270 0.000 0.952 119 T CB 0.870 69.637 68.868 -0.169 0.000 0.938 119 T HN 0.269 nan 8.240 nan 0.000 0.444 120 I N 3.828 124.142 120.570 -0.428 0.000 2.420 120 I HA 0.318 4.488 4.170 0.000 0.000 0.282 120 I C -0.117 175.777 176.117 -0.372 0.000 1.019 120 I CA -0.620 60.466 61.300 -0.356 0.000 1.130 120 I CB 1.369 39.200 38.000 -0.282 0.000 1.262 120 I HN 0.450 nan 8.210 nan 0.000 0.454 121 Q N 7.540 127.171 119.800 -0.281 0.000 2.387 121 Q HA 0.567 4.907 4.340 0.000 0.000 0.273 121 Q C -2.528 173.404 176.000 -0.112 0.000 1.089 121 Q CA -1.861 53.833 55.803 -0.181 0.000 0.824 121 Q CB 2.759 31.431 28.738 -0.110 0.000 1.367 121 Q HN 0.296 nan 8.270 nan 0.000 0.443 122 P HA 0.377 nan 4.420 nan 0.000 0.282 122 P C -0.641 176.664 177.300 0.010 0.000 1.287 122 P CA 0.014 63.112 63.100 -0.004 0.000 0.792 122 P CB 1.536 33.246 31.700 0.016 0.000 1.163 123 G N -1.209 107.614 108.800 0.037 0.000 3.159 123 G HA2 0.484 4.444 3.960 0.000 0.000 0.150 123 G HA3 0.484 4.444 3.960 0.000 0.000 0.150 123 G C -0.871 174.002 174.900 -0.045 0.000 1.193 123 G CA 0.004 45.097 45.100 -0.012 0.000 1.177 123 G HN 0.554 nan 8.290 nan 0.000 0.635 124 A N -0.260 122.449 122.820 -0.185 0.000 2.561 124 A HA 0.505 4.825 4.320 0.000 0.000 0.251 124 A C 1.261 178.790 177.584 -0.091 0.000 1.062 124 A CA 1.735 53.587 52.037 -0.308 0.000 0.761 124 A CB -0.829 17.576 19.000 -0.993 0.000 0.986 124 A HN 2.601 nan 8.150 nan 0.000 0.510 125 G N 1.741 110.520 108.800 -0.035 0.000 2.147 125 G HA2 0.251 4.211 3.960 0.000 0.000 0.128 125 G HA3 0.251 4.211 3.960 0.000 0.000 0.128 125 G C 1.432 176.350 174.900 0.029 0.000 1.026 125 G CA 0.514 45.629 45.100 0.025 0.000 0.693 125 G HN 2.410 nan 8.290 nan 0.000 0.499 126 G N 0.420 109.225 108.800 0.008 0.000 2.896 126 G HA2 -0.391 3.569 3.960 0.000 0.000 0.412 126 G HA3 -0.391 3.569 3.960 0.000 0.000 0.412 126 G C 1.623 176.516 174.900 -0.011 0.000 0.986 126 G CA 2.503 47.600 45.100 -0.006 0.000 0.812 126 G HN 1.303 nan 8.290 nan 0.000 0.907 127 T N 0.650 115.172 114.554 -0.053 0.000 2.652 127 T HA -0.100 4.250 4.350 0.000 0.000 0.267 127 T C 2.094 176.759 174.700 -0.058 0.000 1.039 127 T CA 2.030 64.040 62.100 -0.149 0.000 1.153 127 T CB -0.403 68.271 68.868 -0.323 0.000 0.863 127 T HN 0.629 nan 8.240 nan 0.000 0.428 128 E N 1.015 121.318 120.200 0.172 0.000 2.049 128 E HA -0.227 4.123 4.350 0.000 0.000 0.198 128 E C 2.433 179.208 176.600 0.291 0.000 1.007 128 E CA 1.288 57.965 56.400 0.462 0.000 0.809 128 E CB -0.301 29.579 29.700 0.299 0.000 0.749 128 E HN 0.461 nan 8.360 nan 0.000 0.450 129 A N 0.642 123.573 122.820 0.187 0.000 1.917 129 A HA -0.256 4.064 4.320 0.000 0.000 0.219 129 A C 2.532 180.243 177.584 0.213 0.000 1.182 129 A CA 1.607 53.783 52.037 0.232 0.000 0.633 129 A CB -1.237 17.869 19.000 0.177 0.000 0.819 129 A HN 0.582 nan 8.150 nan 0.000 0.448 130 C N -0.761 118.607 119.300 0.113 0.000 2.411 130 C HA -0.127 4.333 4.460 0.000 0.000 0.279 130 C C 2.460 177.507 174.990 0.095 0.000 1.288 130 C CA 1.596 60.649 59.018 0.058 0.000 1.764 130 C CB -1.191 26.541 27.740 -0.013 0.000 1.974 130 C HN 0.796 nan 8.230 nan 0.000 0.498 131 D N -1.311 119.200 120.400 0.186 0.000 2.137 131 D HA -0.149 4.491 4.640 0.000 0.000 0.202 131 D C 2.077 178.528 176.300 0.251 0.000 0.970 131 D CA 1.038 55.181 54.000 0.238 0.000 0.837 131 D CB -0.526 40.530 40.800 0.426 0.000 0.981 131 D HN 0.733 nan 8.370 nan 0.000 0.475 132 W N 1.296 122.606 121.300 0.017 0.000 2.302 132 W HA -0.362 4.298 4.660 -0.000 0.000 0.320 132 W C 2.100 178.575 176.519 -0.073 0.000 1.241 132 W CA 1.671 58.981 57.345 -0.059 0.000 1.264 132 W CB -0.211 29.206 29.460 -0.071 0.000 1.154 132 W HN 0.095 nan 8.180 nan 0.000 0.483 133 A N 0.562 123.364 122.820 -0.029 0.000 1.859 133 A HA -0.377 3.943 4.320 0.000 0.000 0.218 133 A C 1.805 179.288 177.584 -0.168 0.000 1.209 133 A CA 2.437 54.349 52.037 -0.209 0.000 0.639 133 A CB -1.590 17.348 19.000 -0.102 0.000 0.835 133 A HN 0.556 nan 8.150 nan 0.000 0.450 134 E N -0.841 119.327 120.200 -0.053 0.000 2.114 134 E HA -0.259 4.091 4.350 0.000 0.000 0.199 134 E C 2.117 178.687 176.600 -0.050 0.000 1.008 134 E CA 1.863 58.244 56.400 -0.031 0.000 0.810 134 E CB -0.214 29.499 29.700 0.021 0.000 0.739 134 E HN 0.704 nan 8.360 nan 0.000 0.456 135 M N 0.004 119.580 119.600 -0.040 0.000 2.066 135 M HA -0.183 4.297 4.480 0.000 0.000 0.259 135 M C 2.533 178.714 176.300 -0.199 0.000 1.074 135 M CA 1.346 56.614 55.300 -0.052 0.000 1.114 135 M CB -0.577 32.074 32.600 0.086 0.000 1.306 135 M HN 0.190 nan 8.290 nan 0.000 0.411 136 L N 0.610 121.567 121.223 -0.444 0.000 2.103 136 L HA -0.271 4.069 4.340 0.000 0.000 0.215 136 L C 2.630 179.386 176.870 -0.191 0.000 1.080 136 L CA 0.927 55.452 54.840 -0.524 0.000 0.764 136 L CB -0.857 40.741 42.059 -0.769 0.000 0.890 136 L HN 0.441 nan 8.230 nan 0.000 0.435 137 L N 1.080 122.227 121.223 -0.127 0.000 2.042 137 L HA -0.243 4.097 4.340 0.000 0.000 0.210 137 L C 2.833 179.717 176.870 0.023 0.000 1.076 137 L CA 2.418 57.246 54.840 -0.020 0.000 0.749 137 L CB -0.582 41.445 42.059 -0.053 0.000 0.893 137 L HN 0.423 nan 8.230 nan 0.000 0.432 138 R N 0.026 120.514 120.500 -0.021 0.000 2.073 138 R HA -0.171 4.169 4.340 0.000 0.000 0.229 138 R C 2.347 178.641 176.300 -0.009 0.000 1.120 138 R CA 1.689 57.788 56.100 -0.002 0.000 0.967 138 R CB -1.013 29.280 30.300 -0.011 0.000 0.862 138 R HN 0.342 nan 8.270 nan 0.000 0.436 139 M N -0.123 119.421 119.600 -0.094 0.000 2.337 139 M HA -0.191 4.289 4.480 0.000 0.000 0.261 139 M C 0.809 177.018 176.300 -0.151 0.000 1.067 139 M CA 1.743 56.942 55.300 -0.169 0.000 1.074 139 M CB -0.009 32.389 32.600 -0.337 0.000 1.395 139 M HN 0.279 nan 8.290 nan 0.000 0.431 140 Y N -0.408 119.911 120.300 0.030 0.000 2.389 140 Y HA 0.032 4.582 4.550 0.000 0.000 0.292 140 Y C 2.506 178.470 175.900 0.107 0.000 1.117 140 Y CA 1.471 59.634 58.100 0.105 0.000 1.195 140 Y CB -0.763 37.720 38.460 0.038 0.000 1.076 140 Y HN 0.206 nan 8.280 nan 0.000 0.548 141 T N 0.232 114.908 114.554 0.203 0.000 2.674 141 T HA -0.165 4.185 4.350 0.000 0.000 0.265 141 T C 2.097 176.847 174.700 0.085 0.000 1.039 141 T CA 1.256 63.426 62.100 0.117 0.000 1.150 141 T CB -0.101 68.809 68.868 0.070 0.000 0.864 141 T HN 0.087 nan 8.240 nan 0.000 0.427 142 R N 0.406 120.952 120.500 0.077 0.000 2.082 142 R HA -0.057 4.283 4.340 0.000 0.000 0.234 142 R C 2.220 178.558 176.300 0.064 0.000 1.136 142 R CA 1.360 57.493 56.100 0.055 0.000 0.935 142 R CB -1.248 29.080 30.300 0.047 0.000 0.842 142 R HN 0.454 nan 8.270 nan 0.000 0.430 143 F N 1.349 121.285 119.950 -0.023 0.000 2.043 143 F HA -0.293 4.234 4.527 0.000 0.000 0.297 143 F C 2.145 177.904 175.800 -0.070 0.000 1.118 143 F CA 1.462 59.431 58.000 -0.051 0.000 1.202 143 F CB -1.004 37.973 39.000 -0.039 0.000 0.965 143 F HN 0.088 nan 8.300 nan 0.000 0.482 144 A N 0.436 123.018 122.820 -0.397 0.000 1.849 144 A HA -0.312 4.008 4.320 0.000 0.000 0.216 144 A C 2.111 179.508 177.584 -0.312 0.000 1.225 144 A CA 2.314 54.077 52.037 -0.457 0.000 0.653 144 A CB -1.501 17.501 19.000 0.002 0.000 0.844 144 A HN 0.597 nan 8.150 nan 0.000 0.453 145 E N -0.420 119.730 120.200 -0.083 0.000 2.082 145 E HA -0.295 4.055 4.350 0.000 0.000 0.215 145 E C 1.715 178.272 176.600 -0.070 0.000 1.048 145 E CA 2.020 58.401 56.400 -0.031 0.000 0.869 145 E CB -0.328 29.373 29.700 0.002 0.000 0.773 145 E HN 0.730 nan 8.360 nan 0.000 0.466 146 R N 0.899 121.352 120.500 -0.079 0.000 2.389 146 R HA -0.031 4.309 4.340 0.000 0.000 0.210 146 R C 1.108 177.334 176.300 -0.123 0.000 1.157 146 R CA 0.716 56.778 56.100 -0.063 0.000 1.169 146 R CB -0.103 30.185 30.300 -0.021 0.000 1.004 146 R HN 0.088 nan 8.270 nan 0.000 0.482 147 Q N 0.316 119.970 119.800 -0.243 0.000 2.118 147 Q HA 0.253 4.593 4.340 0.000 0.000 0.219 147 Q C 0.221 176.049 176.000 -0.287 0.000 0.794 147 Q CA 0.484 56.054 55.803 -0.388 0.000 1.035 147 Q CB 0.871 29.073 28.738 -0.895 0.000 1.177 147 Q HN 0.496 nan 8.270 nan 0.000 0.478 148 G N 1.058 109.808 108.800 -0.084 0.000 2.324 148 G HA2 -0.245 3.715 3.960 0.000 0.000 0.292 148 G HA3 -0.245 3.715 3.960 0.000 0.000 0.292 148 G C -0.637 174.461 174.900 0.329 0.000 1.079 148 G CA 0.274 45.418 45.100 0.073 0.000 1.026 148 G HN 0.197 nan 8.290 nan 0.000 0.506 149 F N -1.076 118.817 119.950 -0.095 0.000 2.620 149 F HA 0.661 5.188 4.527 0.000 0.000 0.320 149 F C 0.133 175.897 175.800 -0.060 0.000 1.069 149 F CA -1.852 56.095 58.000 -0.088 0.000 0.953 149 F CB 2.016 40.932 39.000 -0.140 0.000 1.322 149 F HN 0.033 nan 8.300 nan 0.000 0.479 150 Q N 1.891 121.697 119.800 0.010 0.000 2.372 150 Q HA 0.428 4.768 4.340 0.000 0.000 0.259 150 Q C -1.208 174.787 176.000 -0.008 0.000 0.993 150 Q CA -0.436 55.359 55.803 -0.012 0.000 0.854 150 Q CB 1.675 30.378 28.738 -0.058 0.000 1.231 150 Q HN 0.374 nan 8.270 nan 0.000 0.462 151 V N 3.513 123.442 119.914 0.024 0.000 2.364 151 V HA 0.327 4.447 4.120 0.000 0.000 0.272 151 V C 0.196 176.298 176.094 0.012 0.000 1.036 151 V CA -0.497 61.819 62.300 0.027 0.000 0.880 151 V CB 1.357 33.206 31.823 0.044 0.000 0.991 151 V HN 0.602 nan 8.190 nan 0.000 0.460 152 E N 3.733 123.935 120.200 0.004 0.000 2.199 152 E HA 0.592 4.942 4.350 0.000 0.000 0.269 152 E C -1.463 175.142 176.600 0.008 0.000 0.899 152 E CA -0.636 55.766 56.400 0.003 0.000 0.772 152 E CB 2.244 31.940 29.700 -0.006 0.000 1.155 152 E HN 0.476 nan 8.360 nan 0.000 0.408 153 V N 5.212 125.133 119.914 0.012 0.000 2.407 153 V HA 0.102 4.222 4.120 0.000 0.000 0.278 153 V C 0.980 177.088 176.094 0.023 0.000 1.037 153 V CA -0.332 61.979 62.300 0.019 0.000 0.900 153 V CB 1.192 33.027 31.823 0.020 0.000 0.983 153 V HN 0.692 nan 8.190 nan 0.000 0.459 154 V N 3.184 123.118 119.914 0.034 0.000 2.341 154 V HA 0.117 4.237 4.120 0.000 0.000 0.240 154 V C 0.402 176.530 176.094 0.057 0.000 1.035 154 V CA 1.109 63.434 62.300 0.040 0.000 1.033 154 V CB -0.022 31.831 31.823 0.049 0.000 0.678 154 V HN 0.893 nan 8.190 nan 0.000 0.464 155 D N -1.000 119.462 120.400 0.103 0.000 2.671 155 D HA 0.668 5.308 4.640 0.000 0.000 0.232 155 D C -1.179 175.213 176.300 0.153 0.000 1.114 155 D CA -0.207 53.876 54.000 0.139 0.000 0.858 155 D CB 2.720 43.662 40.800 0.237 0.000 1.544 155 D HN 0.068 nan 8.370 nan 0.000 0.471 156 L N 1.662 122.960 121.223 0.125 0.000 2.367 156 L HA 0.306 4.646 4.340 0.000 0.000 0.263 156 L C -1.336 175.583 176.870 0.083 0.000 1.473 156 L CA -0.134 54.765 54.840 0.098 0.000 0.807 156 L CB 0.898 42.987 42.059 0.050 0.000 0.968 156 L HN 0.349 nan 8.230 nan 0.000 0.520 157 T N 3.883 118.510 114.554 0.121 0.000 2.727 157 T HA 0.482 4.832 4.350 0.000 0.000 0.298 157 T C -2.600 172.137 174.700 0.061 0.000 0.942 157 T CA -1.039 61.104 62.100 0.071 0.000 0.997 157 T CB 0.729 69.631 68.868 0.057 0.000 0.917 157 T HN 0.369 nan 8.240 nan 0.000 0.487 158 P HA 0.270 nan 4.420 nan 0.000 0.274 158 P C 0.525 177.830 177.300 0.007 0.000 1.237 158 P CA -0.283 62.827 63.100 0.017 0.000 0.793 158 P CB 0.802 32.508 31.700 0.010 0.000 0.977 159 G N 1.541 110.337 108.800 -0.006 0.000 2.588 159 G HA2 0.317 4.277 3.960 0.000 0.000 0.278 159 G HA3 0.317 4.277 3.960 0.000 0.000 0.278 159 G C -1.718 173.161 174.900 -0.035 0.000 1.307 159 G CA -0.866 44.221 45.100 -0.022 0.000 1.016 159 G HN 0.301 nan 8.290 nan 0.000 0.503 160 P HA 0.085 nan 4.420 nan 0.000 0.211 160 P C 1.652 178.910 177.300 -0.071 0.000 1.188 160 P CA 0.705 63.775 63.100 -0.051 0.000 0.904 160 P CB 0.386 32.056 31.700 -0.050 0.000 0.765 161 E N -0.663 119.470 120.200 -0.112 0.000 2.076 161 E HA 0.139 4.489 4.350 0.000 0.000 0.190 161 E C 0.686 177.182 176.600 -0.175 0.000 0.979 161 E CA 0.819 57.130 56.400 -0.149 0.000 0.807 161 E CB 0.085 29.657 29.700 -0.214 0.000 0.761 161 E HN 0.143 nan 8.360 nan 0.000 0.454 162 A N -1.199 121.494 122.820 -0.212 0.000 2.493 162 A HA 0.559 4.880 4.320 0.000 0.000 0.300 162 A C 0.298 177.830 177.584 -0.087 0.000 1.152 162 A CA -0.175 51.767 52.037 -0.158 0.000 0.643 162 A CB 0.538 19.372 19.000 -0.277 0.000 1.316 162 A HN 0.232 nan 8.150 nan 0.000 0.469 163 G N -0.729 108.070 108.800 -0.001 0.000 2.596 163 G HA2 0.079 4.039 3.960 0.000 0.000 0.295 163 G HA3 0.079 4.039 3.960 0.000 0.000 0.295 163 G C 0.224 175.128 174.900 0.006 0.000 1.240 163 G CA 1.304 46.420 45.100 0.027 0.000 0.985 163 G HN 2.495 nan 8.290 nan 0.000 0.555 164 I N -3.922 116.650 120.570 0.004 0.000 2.775 164 I HA 0.571 4.741 4.170 0.000 0.000 0.295 164 I C -0.012 176.111 176.117 0.010 0.000 1.287 164 I CA -0.805 60.498 61.300 0.005 0.000 1.029 164 I CB 2.097 40.100 38.000 0.004 0.000 1.282 164 I HN 0.383 nan 8.210 nan 0.000 0.426 165 D N 1.914 122.334 120.400 0.033 0.000 2.194 165 D HA 0.015 4.655 4.640 0.000 0.000 0.204 165 D C -0.777 175.599 176.300 0.125 0.000 0.964 165 D CA 1.907 55.941 54.000 0.058 0.000 0.846 165 D CB 0.479 41.312 40.800 0.056 0.000 0.962 165 D HN 0.559 nan 8.370 nan 0.000 0.490 166 Y N -0.936 119.345 120.300 -0.031 0.000 2.604 166 Y HA 0.449 4.999 4.550 0.000 0.000 0.331 166 Y C -1.871 174.009 175.900 -0.034 0.000 1.158 166 Y CA -1.000 57.079 58.100 -0.034 0.000 1.056 166 Y CB 1.175 39.617 38.460 -0.030 0.000 1.330 166 Y HN -0.127 nan 8.280 nan 0.000 0.457 167 A N 4.218 126.778 122.820 -0.434 0.000 2.589 167 A HA 0.706 5.026 4.320 0.000 0.000 0.296 167 A C -1.967 175.389 177.584 -0.380 0.000 1.062 167 A CA -0.589 51.340 52.037 -0.179 0.000 0.686 167 A CB 2.182 21.101 19.000 -0.135 0.000 1.282 167 A HN 0.764 nan 8.150 nan 0.000 0.404 168 Q N 0.672 120.437 119.800 -0.057 0.000 2.353 168 Q HA 0.742 5.082 4.340 0.000 0.000 0.275 168 Q C -1.842 174.161 176.000 0.005 0.000 1.029 168 Q CA -0.672 55.112 55.803 -0.031 0.000 0.848 168 Q CB 2.129 30.961 28.738 0.156 0.000 1.390 168 Q HN 1.209 nan 8.270 nan 0.000 0.401 169 I N 0.415 120.974 120.570 -0.018 0.000 2.752 169 I HA 0.519 4.689 4.170 0.000 0.000 0.295 169 I C -1.741 174.374 176.117 -0.002 0.000 1.219 169 I CA -1.280 60.019 61.300 -0.002 0.000 1.030 169 I CB 1.811 39.810 38.000 -0.002 0.000 1.259 169 I HN 0.583 nan 8.210 nan 0.000 0.423 170 L N 5.443 126.667 121.223 0.002 0.000 2.326 170 L HA 0.553 4.893 4.340 0.000 0.000 0.278 170 L C -0.544 176.319 176.870 -0.013 0.000 1.092 170 L CA -0.143 54.694 54.840 -0.005 0.000 0.810 170 L CB 1.527 43.581 42.059 -0.009 0.000 1.153 170 L HN 0.541 nan 8.230 nan 0.000 0.439 171 V N 5.053 124.952 119.914 -0.026 0.000 2.266 171 V HA 0.271 4.391 4.120 0.000 0.000 0.266 171 V C -0.043 175.930 176.094 -0.203 0.000 1.036 171 V CA -0.948 61.318 62.300 -0.056 0.000 0.828 171 V CB 0.404 32.248 31.823 0.035 0.000 1.081 171 V HN 0.684 nan 8.190 nan 0.000 0.449 172 K N 2.726 123.005 120.400 -0.202 0.000 2.484 172 K HA 0.504 4.824 4.320 0.000 0.000 0.280 172 K C 0.652 176.911 176.600 -0.568 0.000 1.013 172 K CA 0.656 56.785 56.287 -0.264 0.000 1.029 172 K CB 0.623 33.022 32.500 -0.168 0.000 0.902 172 K HN 0.899 nan 8.250 nan 0.000 0.481 173 G N 1.453 109.877 108.800 -0.625 0.000 2.343 173 G HA2 -0.039 3.921 3.960 0.000 0.000 0.298 173 G HA3 -0.039 3.921 3.960 0.000 0.000 0.298 173 G C -1.507 173.055 174.900 -0.562 0.000 1.644 173 G CA -0.947 43.529 45.100 -1.039 0.000 0.958 173 G HN 0.534 nan 8.290 nan 0.000 0.702 174 E N 1.744 121.818 120.200 -0.208 0.000 2.398 174 E HA 0.091 4.441 4.350 0.000 0.000 0.263 174 E C 0.808 177.502 176.600 0.158 0.000 1.046 174 E CA 0.155 56.561 56.400 0.011 0.000 0.908 174 E CB 0.247 29.987 29.700 0.067 0.000 0.963 174 E HN 0.579 nan 8.360 nan 0.000 0.431 175 N N 1.634 120.405 118.700 0.119 0.000 2.650 175 N HA -0.306 4.434 4.740 0.000 0.000 0.249 175 N C 0.887 176.544 175.510 0.245 0.000 1.155 175 N CA 1.009 54.152 53.050 0.155 0.000 0.747 175 N CB -1.264 37.316 38.487 0.156 0.000 1.132 175 N HN 0.607 nan 8.380 nan 0.000 0.564 176 A N 0.209 123.183 122.820 0.257 0.000 1.865 176 A HA -0.233 4.087 4.320 0.000 0.000 0.217 176 A C 1.933 179.678 177.584 0.269 0.000 1.191 176 A CA 1.871 54.113 52.037 0.342 0.000 0.623 176 A CB -0.805 18.234 19.000 0.065 0.000 0.826 176 A HN 0.501 nan 8.150 nan 0.000 0.444 177 Y N 0.706 121.087 120.300 0.136 0.000 2.030 177 Y HA -0.179 4.371 4.550 0.000 0.000 0.274 177 Y C 2.554 178.592 175.900 0.231 0.000 1.153 177 Y CA 1.954 60.145 58.100 0.152 0.000 1.115 177 Y CB -1.020 37.529 38.460 0.148 0.000 0.969 177 Y HN 0.219 nan 8.280 nan 0.000 0.488 178 G N 0.440 109.415 108.800 0.292 0.000 2.476 178 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 178 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 178 G C 1.765 176.777 174.900 0.187 0.000 1.164 178 G CA 1.178 46.514 45.100 0.394 0.000 0.768 178 G HN 0.494 nan 8.290 nan 0.000 0.560 179 L N -0.413 120.908 121.223 0.163 0.000 2.349 179 L HA 0.041 4.381 4.340 0.000 0.000 0.220 179 L C 2.388 179.305 176.870 0.077 0.000 1.130 179 L CA 0.625 55.527 54.840 0.103 0.000 0.791 179 L CB -0.054 42.091 42.059 0.143 0.000 0.918 179 L HN 0.270 nan 8.230 nan 0.000 0.444 180 L N -2.556 118.687 121.223 0.033 0.000 2.717 180 L HA 0.025 4.365 4.340 0.000 0.000 0.239 180 L C 2.503 179.281 176.870 -0.152 0.000 1.086 180 L CA 0.456 55.281 54.840 -0.026 0.000 0.897 180 L CB 0.043 42.092 42.059 -0.016 0.000 1.214 180 L HN 0.180 nan 8.230 nan 0.000 0.508 181 S N 1.208 116.735 115.700 -0.288 0.000 2.381 181 S HA -0.161 4.309 4.470 0.000 0.000 0.230 181 S C -0.237 174.273 174.600 -0.149 0.000 1.052 181 S CA 1.580 59.552 58.200 -0.380 0.000 1.068 181 S CB -2.140 60.795 63.200 -0.441 0.000 0.918 181 S HN 0.289 nan 8.310 nan 0.000 0.448 182 P HA -0.115 nan 4.420 nan 0.000 0.215 182 P C 1.159 178.477 177.300 0.032 0.000 1.153 182 P CA 1.362 64.471 63.100 0.014 0.000 0.853 182 P CB -0.188 31.529 31.700 0.028 0.000 0.788 183 E N 0.541 120.755 120.200 0.023 0.000 2.273 183 E HA -0.106 4.244 4.350 0.000 0.000 0.198 183 E C 1.166 177.839 176.600 0.122 0.000 1.002 183 E CA 0.625 57.101 56.400 0.126 0.000 0.828 183 E CB -1.091 28.669 29.700 0.100 0.000 0.747 183 E HN 0.268 nan 8.360 nan 0.000 0.491 184 A N 1.054 123.879 122.820 0.008 0.000 2.537 184 A HA 0.403 4.723 4.320 0.000 0.000 0.260 184 A C 0.873 178.490 177.584 0.054 0.000 1.082 184 A CA 1.031 53.061 52.037 -0.012 0.000 0.765 184 A CB -0.156 18.831 19.000 -0.023 0.000 1.019 184 A HN 0.245 nan 8.150 nan 0.000 0.507 185 G N 0.258 109.073 108.800 0.025 0.000 2.351 185 G HA2 0.393 4.353 3.960 0.000 0.000 0.279 185 G HA3 0.393 4.353 3.960 0.000 0.000 0.279 185 G C -1.297 173.646 174.900 0.071 0.000 1.297 185 G CA -0.151 44.997 45.100 0.079 0.000 0.886 185 G HN 1.125 nan 8.290 nan 0.000 0.493 186 V N 1.610 121.622 119.914 0.164 0.000 2.370 186 V HA 0.462 4.582 4.120 0.000 0.000 0.279 186 V C -0.227 176.097 176.094 0.384 0.000 1.029 186 V CA -0.451 61.966 62.300 0.196 0.000 0.870 186 V CB 0.749 32.678 31.823 0.177 0.000 0.984 186 V HN 0.633 nan 8.190 nan 0.000 0.451 187 H N 4.666 123.832 119.070 0.160 0.000 2.467 187 H HA 0.532 5.088 4.556 0.000 0.000 0.326 187 H C -0.010 175.562 175.328 0.408 0.000 1.094 187 H CA -0.772 55.445 56.048 0.282 0.000 1.253 187 H CB 1.917 31.834 29.762 0.258 0.000 1.439 187 H HN 0.504 nan 8.280 nan 0.000 0.479 188 R N 2.710 123.418 120.500 0.347 0.000 2.643 188 R HA 0.447 4.787 4.340 0.000 0.000 0.272 188 R C -1.463 174.720 176.300 -0.194 0.000 0.995 188 R CA -0.834 55.180 56.100 -0.144 0.000 1.032 188 R CB 1.093 31.155 30.300 -0.396 0.000 1.126 188 R HN 0.429 nan 8.270 nan 0.000 0.505 189 L N 3.486 124.277 121.223 -0.720 0.000 2.562 189 L HA 0.425 4.765 4.340 0.000 0.000 0.266 189 L C -1.877 174.616 176.870 -0.628 0.000 0.949 189 L CA -0.529 53.752 54.840 -0.932 0.000 0.879 189 L CB 1.885 42.654 42.059 -2.151 0.000 1.278 189 L HN 0.448 nan 8.230 nan 0.000 0.404 190 V N 5.991 125.643 119.914 -0.436 0.000 2.667 190 V HA 0.860 4.980 4.120 0.000 0.000 0.308 190 V C -0.292 175.641 176.094 -0.267 0.000 1.048 190 V CA -0.443 61.683 62.300 -0.289 0.000 0.928 190 V CB 2.121 33.814 31.823 -0.216 0.000 1.004 190 V HN 0.990 nan 8.190 nan 0.000 0.444 191 R N 2.805 123.191 120.500 -0.191 0.000 3.726 191 R HA 0.191 4.531 4.340 0.000 0.000 0.271 191 R C -3.450 172.776 176.300 -0.122 0.000 0.953 191 R CA -1.350 54.650 56.100 -0.166 0.000 0.869 191 R CB 0.196 30.377 30.300 -0.200 0.000 1.348 191 R HN 0.379 nan 8.270 nan 0.000 0.546 192 P HA 0.032 nan 4.420 nan 0.000 0.269 192 P C -0.350 176.899 177.300 -0.085 0.000 1.252 192 P CA 0.129 63.176 63.100 -0.087 0.000 0.780 192 P CB 1.161 32.812 31.700 -0.082 0.000 0.829 193 S N 5.537 121.231 115.700 -0.010 0.000 2.575 193 S HA 0.013 4.483 4.470 0.000 0.000 0.295 193 S C -1.195 173.295 174.600 -0.182 0.000 1.267 193 S CA -0.715 57.458 58.200 -0.045 0.000 1.074 193 S CB -0.087 63.209 63.200 0.161 0.000 0.829 193 S HN 0.263 nan 8.310 nan 0.000 0.497 194 P HA 0.010 nan 4.420 nan 0.000 0.221 194 P C 0.551 177.567 177.300 -0.474 0.000 1.150 194 P CA 1.004 63.766 63.100 -0.563 0.000 0.800 194 P CB 0.076 31.231 31.700 -0.908 0.000 0.787 195 F N -1.071 118.890 119.950 0.018 0.000 2.262 195 F HA 0.064 4.591 4.527 0.000 0.000 0.292 195 F C 1.232 177.045 175.800 0.021 0.000 1.081 195 F CA -0.224 57.783 58.000 0.013 0.000 1.355 195 F CB -1.476 37.524 39.000 -0.000 0.000 1.069 195 F HN -0.126 nan 8.300 nan 0.000 0.506 196 D N 1.124 121.623 120.400 0.165 0.000 2.533 196 D HA 0.015 4.655 4.640 0.000 0.000 0.236 196 D C 1.380 177.740 176.300 0.101 0.000 1.137 196 D CA 0.596 54.680 54.000 0.139 0.000 0.867 196 D CB 1.469 42.399 40.800 0.217 0.000 1.170 196 D HN 0.199 nan 8.370 nan 0.000 0.474 197 A N 3.449 126.322 122.820 0.088 0.000 1.883 197 A HA -0.180 4.140 4.320 0.000 0.000 0.217 197 A C 1.619 179.231 177.584 0.046 0.000 1.186 197 A CA 1.865 53.939 52.037 0.062 0.000 0.624 197 A CB -0.392 18.641 19.000 0.054 0.000 0.822 197 A HN 0.616 nan 8.150 nan 0.000 0.444 198 S N -0.999 114.732 115.700 0.052 0.000 2.704 198 S HA 0.441 4.911 4.470 0.000 0.000 0.241 198 S C 1.021 175.633 174.600 0.020 0.000 1.264 198 S CA 0.398 58.617 58.200 0.032 0.000 1.236 198 S CB -0.603 62.615 63.200 0.030 0.000 0.928 198 S HN 1.700 nan 8.310 nan 0.000 0.492 199 G N 2.253 111.064 108.800 0.018 0.000 2.468 199 G HA2 -0.343 3.617 3.960 0.000 0.000 0.311 199 G HA3 -0.343 3.617 3.960 0.000 0.000 0.311 199 G C 0.246 175.131 174.900 -0.025 0.000 0.942 199 G CA 0.193 45.290 45.100 -0.005 0.000 0.893 199 G HN 0.703 nan 8.290 nan 0.000 0.513 200 R N -0.706 119.785 120.500 -0.015 0.000 2.679 200 R HA 0.257 4.597 4.340 0.000 0.000 0.268 200 R C 0.997 177.136 176.300 -0.268 0.000 1.044 200 R CA -0.372 55.640 56.100 -0.147 0.000 1.105 200 R CB 0.631 30.823 30.300 -0.180 0.000 0.989 200 R HN 0.372 nan 8.270 nan 0.000 0.447 201 R N 2.683 123.000 120.500 -0.305 0.000 2.347 201 R HA 0.085 4.425 4.340 0.000 0.000 0.304 201 R C -0.556 175.504 176.300 -0.400 0.000 1.072 201 R CA 0.021 55.975 56.100 -0.243 0.000 0.980 201 R CB 0.402 30.611 30.300 -0.151 0.000 0.986 201 R HN 0.619 nan 8.270 nan 0.000 0.448 202 H N 1.215 120.277 119.070 -0.014 0.000 2.906 202 H HA 0.387 4.943 4.556 0.000 0.000 0.337 202 H C -0.535 174.782 175.328 -0.019 0.000 1.257 202 H CA -0.647 55.419 56.048 0.030 0.000 1.192 202 H CB 2.309 32.098 29.762 0.044 0.000 1.912 202 H HN 0.544 nan 8.280 nan 0.000 0.573 203 T N 0.723 115.397 114.554 0.201 0.000 2.888 203 T HA 0.532 4.882 4.350 0.000 0.000 0.284 203 T C -0.440 174.163 174.700 -0.163 0.000 1.017 203 T CA -0.789 61.279 62.100 -0.052 0.000 1.022 203 T CB 1.322 70.229 68.868 0.065 0.000 1.013 203 T HN 0.437 nan 8.240 nan 0.000 0.465 204 S N 1.366 116.798 115.700 -0.447 0.000 2.575 204 S HA 0.746 5.216 4.470 0.000 0.000 0.278 204 S C -1.372 173.036 174.600 -0.320 0.000 1.139 204 S CA -0.779 57.262 58.200 -0.266 0.000 0.954 204 S CB 0.733 63.745 63.200 -0.314 0.000 1.054 204 S HN 0.509 nan 8.310 nan 0.000 0.483 205 F N 1.005 120.973 119.950 0.030 0.000 2.598 205 F HA 0.938 5.465 4.527 0.000 0.000 0.327 205 F C 0.361 176.305 175.800 0.239 0.000 1.057 205 F CA -0.892 57.211 58.000 0.172 0.000 0.957 205 F CB 1.633 40.590 39.000 -0.071 0.000 1.278 205 F HN 0.757 nan 8.300 nan 0.000 0.484 206 A N -0.027 122.985 122.820 0.320 0.000 2.604 206 A HA 0.772 5.092 4.320 0.000 0.000 0.295 206 A C -1.009 176.541 177.584 -0.057 0.000 1.067 206 A CA -0.359 51.686 52.037 0.012 0.000 0.683 206 A CB 1.232 20.048 19.000 -0.308 0.000 1.281 206 A HN 1.114 nan 8.150 nan 0.000 0.407 207 G N -0.449 108.278 108.800 -0.122 0.000 2.420 207 G HA2 0.665 4.625 3.960 0.000 0.000 0.331 207 G HA3 0.665 4.625 3.960 0.000 0.000 0.331 207 G C -1.079 173.680 174.900 -0.236 0.000 1.168 207 G CA -0.573 44.444 45.100 -0.140 0.000 0.936 207 G HN 1.482 nan 8.290 nan 0.000 0.479 208 V N 0.797 120.560 119.914 -0.251 0.000 2.569 208 V HA 0.477 4.597 4.120 0.000 0.000 0.301 208 V C -0.752 175.228 176.094 -0.189 0.000 1.044 208 V CA -1.008 61.121 62.300 -0.285 0.000 0.874 208 V CB 1.523 33.099 31.823 -0.412 0.000 1.002 208 V HN 0.822 nan 8.190 nan 0.000 0.424 209 E N 2.999 123.103 120.200 -0.160 0.000 2.176 209 E HA 0.669 5.019 4.350 0.000 0.000 0.267 209 E C -1.281 175.269 176.600 -0.083 0.000 0.893 209 E CA -0.735 55.613 56.400 -0.088 0.000 0.761 209 E CB 2.820 32.489 29.700 -0.053 0.000 1.133 209 E HN 0.471 nan 8.360 nan 0.000 0.409 210 V N 5.347 125.233 119.914 -0.046 0.000 2.350 210 V HA 0.405 4.526 4.120 0.000 0.000 0.285 210 V C -0.183 176.037 176.094 0.211 0.000 1.014 210 V CA -0.508 61.782 62.300 -0.017 0.000 0.831 210 V CB 0.389 32.118 31.823 -0.155 0.000 1.000 210 V HN 0.550 nan 8.190 nan 0.000 0.433 211 I N 4.165 124.888 120.570 0.254 0.000 2.957 211 I HA 0.866 5.036 4.170 0.000 0.000 0.310 211 I C -2.792 173.467 176.117 0.236 0.000 1.063 211 I CA -2.670 58.813 61.300 0.304 0.000 1.033 211 I CB 2.970 41.014 38.000 0.074 0.000 1.230 211 I HN 0.347 nan 8.210 nan 0.000 0.447 212 P HA 0.285 nan 4.420 nan 0.000 0.296 212 P C -1.629 175.594 177.300 -0.128 0.000 1.301 212 P CA -0.305 62.686 63.100 -0.181 0.000 0.862 212 P CB 1.461 32.789 31.700 -0.620 0.000 1.046 213 E N 1.257 121.430 120.200 -0.045 0.000 2.227 213 E HA 0.374 4.724 4.350 0.000 0.000 0.282 213 E C -0.485 176.101 176.600 -0.024 0.000 1.015 213 E CA -0.851 55.529 56.400 -0.033 0.000 0.823 213 E CB 1.668 31.360 29.700 -0.012 0.000 1.081 213 E HN 0.155 nan 8.360 nan 0.000 0.396 214 V N 2.304 122.205 119.914 -0.022 0.000 3.154 214 V HA 0.016 4.136 4.120 0.000 0.000 0.221 214 V C -0.536 175.562 176.094 0.006 0.000 1.504 214 V CA 0.537 62.842 62.300 0.008 0.000 1.243 214 V CB 0.254 32.102 31.823 0.041 0.000 1.115 214 V HN 0.852 nan 8.190 nan 0.000 0.481 215 D N 1.348 121.746 120.400 -0.004 0.000 2.367 215 D HA 0.109 4.749 4.640 0.000 0.000 0.255 215 D C 0.915 177.218 176.300 0.005 0.000 1.300 215 D CA 0.710 54.712 54.000 0.004 0.000 0.959 215 D CB 0.730 41.532 40.800 0.003 0.000 1.064 215 D HN 0.573 nan 8.370 nan 0.000 0.509 216 E N 2.172 122.376 120.200 0.006 0.000 2.447 216 E HA 0.113 4.463 4.350 0.000 0.000 0.204 216 E C -0.175 176.427 176.600 0.004 0.000 0.977 216 E CA 0.079 56.480 56.400 0.003 0.000 0.950 216 E CB 0.714 30.414 29.700 -0.001 0.000 0.975 216 E HN 0.375 nan 8.360 nan 0.000 0.496 217 E N 0.909 121.114 120.200 0.008 0.000 2.294 217 E HA 0.134 4.484 4.350 0.000 0.000 0.272 217 E C -1.535 175.075 176.600 0.016 0.000 0.896 217 E CA -0.300 56.104 56.400 0.007 0.000 0.802 217 E CB 2.504 32.206 29.700 0.002 0.000 1.267 217 E HN -0.094 nan 8.360 nan 0.000 0.406 218 V N 3.876 123.802 119.914 0.021 0.000 2.218 218 V HA 0.166 4.286 4.120 0.000 0.000 0.261 218 V C -0.034 176.075 176.094 0.025 0.000 1.142 218 V CA -0.226 62.100 62.300 0.042 0.000 0.965 218 V CB 0.564 32.441 31.823 0.089 0.000 1.190 218 V HN 0.526 nan 8.190 nan 0.000 0.478 219 E N 4.518 124.730 120.200 0.021 0.000 2.259 219 E HA 0.408 4.758 4.350 0.000 0.000 0.281 219 E C -1.499 175.117 176.600 0.025 0.000 1.027 219 E CA -0.365 56.041 56.400 0.010 0.000 0.838 219 E CB 1.885 31.589 29.700 0.007 0.000 1.066 219 E HN 0.483 nan 8.360 nan 0.000 0.401 220 V N 5.614 125.538 119.914 0.017 0.000 2.398 220 V HA 0.236 4.356 4.120 0.000 0.000 0.282 220 V C -0.301 175.808 176.094 0.024 0.000 1.014 220 V CA -0.738 61.582 62.300 0.033 0.000 0.838 220 V CB 1.442 33.298 31.823 0.055 0.000 1.018 220 V HN 0.463 nan 8.190 nan 0.000 0.432 221 V N 5.080 125.013 119.914 0.031 0.000 2.667 221 V HA 0.505 4.625 4.120 0.000 0.000 0.308 221 V C -0.243 175.880 176.094 0.049 0.000 1.048 221 V CA -0.821 61.497 62.300 0.030 0.000 0.928 221 V CB 2.400 34.236 31.823 0.022 0.000 1.004 221 V HN 0.506 nan 8.190 nan 0.000 0.444 222 L N 4.205 125.459 121.223 0.051 0.000 2.312 222 L HA 0.485 4.825 4.340 0.000 0.000 0.281 222 L C 0.020 176.921 176.870 0.053 0.000 1.070 222 L CA -0.175 54.710 54.840 0.074 0.000 0.805 222 L CB 1.497 43.601 42.059 0.075 0.000 1.174 222 L HN 0.588 nan 8.230 nan 0.000 0.434 223 K N 6.213 126.645 120.400 0.052 0.000 2.334 223 K HA 0.282 4.602 4.320 0.000 0.000 0.265 223 K C -1.792 174.806 176.600 -0.003 0.000 1.039 223 K CA -1.721 54.577 56.287 0.018 0.000 0.920 223 K CB 1.452 33.957 32.500 0.009 0.000 1.160 223 K HN 0.265 nan 8.250 nan 0.000 0.451 224 P HA -0.278 nan 4.420 nan 0.000 0.220 224 P C 0.895 178.179 177.300 -0.027 0.000 1.155 224 P CA 1.591 64.687 63.100 -0.008 0.000 0.880 224 P CB 0.322 32.020 31.700 -0.004 0.000 0.790 225 E N -0.645 119.537 120.200 -0.031 0.000 2.409 225 E HA -0.160 4.190 4.350 0.000 0.000 0.198 225 E C 1.076 177.629 176.600 -0.078 0.000 1.024 225 E CA 0.941 57.316 56.400 -0.042 0.000 0.861 225 E CB -0.823 28.859 29.700 -0.030 0.000 0.788 225 E HN 0.388 nan 8.360 nan 0.000 0.521 226 E N 0.590 120.721 120.200 -0.114 0.000 2.465 226 E HA 0.167 4.517 4.350 0.000 0.000 0.191 226 E C 0.334 176.751 176.600 -0.305 0.000 1.053 226 E CA 0.024 56.273 56.400 -0.253 0.000 0.869 226 E CB 0.070 29.580 29.700 -0.317 0.000 0.977 226 E HN 0.256 nan 8.360 nan 0.000 0.483 227 L N -2.817 118.323 121.223 -0.138 0.000 2.720 227 L HA 0.586 4.926 4.340 0.000 0.000 0.261 227 L C -0.729 176.120 176.870 -0.035 0.000 1.046 227 L CA -1.214 53.580 54.840 -0.077 0.000 0.886 227 L CB 1.424 43.472 42.059 -0.018 0.000 1.493 227 L HN -0.208 nan 8.230 nan 0.000 0.407 228 R N 0.806 121.297 120.500 -0.015 0.000 2.574 228 R HA 0.815 5.155 4.340 0.000 0.000 0.288 228 R C -1.801 174.501 176.300 0.003 0.000 1.004 228 R CA -0.599 55.496 56.100 -0.007 0.000 0.895 228 R CB 1.658 31.953 30.300 -0.009 0.000 1.191 228 R HN 0.834 nan 8.270 nan 0.000 0.444 229 I N 3.951 124.523 120.570 0.003 0.000 2.328 229 I HA 0.232 4.402 4.170 0.000 0.000 0.287 229 I C -0.667 175.454 176.117 0.005 0.000 1.012 229 I CA -0.781 60.523 61.300 0.007 0.000 1.195 229 I CB 1.601 39.605 38.000 0.007 0.000 1.350 229 I HN 0.440 nan 8.210 nan 0.000 0.464 230 D N 6.444 126.847 120.400 0.006 0.000 2.313 230 D HA 0.307 4.947 4.640 0.000 0.000 0.239 230 D C -0.305 175.998 176.300 0.005 0.000 1.142 230 D CA -0.023 53.980 54.000 0.005 0.000 0.847 230 D CB 2.161 42.964 40.800 0.005 0.000 1.082 230 D HN 0.067 nan 8.370 nan 0.000 0.480 231 V N 4.757 124.673 119.914 0.004 0.000 2.483 231 V HA 0.650 4.770 4.120 0.000 0.000 0.295 231 V C 0.379 176.475 176.094 0.003 0.000 1.035 231 V CA -0.411 61.892 62.300 0.004 0.000 0.896 231 V CB 1.469 33.294 31.823 0.003 0.000 0.986 231 V HN 0.549 nan 8.190 nan 0.000 0.447 232 M N 4.017 123.619 119.600 0.003 0.000 3.147 232 M HA 0.563 5.043 4.480 0.000 0.000 0.276 232 M C -1.553 174.749 176.300 0.003 0.000 1.211 232 M CA -0.920 54.381 55.300 0.003 0.000 0.820 232 M CB 1.931 34.532 32.600 0.003 0.000 1.621 232 M HN 0.423 nan 8.290 nan 0.000 0.507 233 R N 1.265 121.766 120.500 0.002 0.000 2.543 233 R HA 0.664 5.004 4.340 0.000 0.000 0.277 233 R C 0.437 176.738 176.300 0.002 0.000 1.074 233 R CA 0.239 56.340 56.100 0.002 0.000 1.076 233 R CB 0.856 31.157 30.300 0.002 0.000 0.993 233 R HN 0.771 nan 8.270 nan 0.000 0.459 234 A N 1.772 124.593 122.820 0.002 0.000 2.366 234 A HA 0.176 4.496 4.320 0.000 0.000 0.250 234 A C -0.012 177.573 177.584 0.002 0.000 1.099 234 A CA -0.075 51.963 52.037 0.002 0.000 0.794 234 A CB 0.769 19.770 19.000 0.002 0.000 1.056 234 A HN 0.551 nan 8.150 nan 0.000 0.499 235 S N -0.580 115.121 115.700 0.002 0.000 2.596 235 S HA 0.685 5.155 4.470 0.000 0.000 0.318 235 S C 0.069 174.670 174.600 0.001 0.000 1.097 235 S CA 0.529 58.730 58.200 0.002 0.000 1.080 235 S CB 0.220 63.421 63.200 0.002 0.000 0.991 235 S HN 2.376 nan 8.310 nan 0.000 0.471 236 G N 4.946 113.747 108.800 0.001 0.000 2.291 236 G HA2 0.187 4.147 3.960 0.000 0.000 0.249 236 G HA3 0.187 4.147 3.960 0.000 0.000 0.249 236 G C -3.235 171.666 174.900 0.001 0.000 1.340 236 G CA -0.750 44.350 45.100 0.001 0.000 1.017 236 G HN 0.671 nan 8.290 nan 0.000 0.470 237 P HA 0.541 nan 4.420 nan 0.000 0.274 237 P C 0.622 177.922 177.300 0.001 0.000 1.231 237 P CA 1.244 64.344 63.100 0.001 0.000 0.790 237 P CB 1.125 32.825 31.700 0.000 0.000 0.951 238 G N -0.425 108.375 108.800 0.000 0.000 2.276 238 G HA2 0.216 4.176 3.960 0.000 0.000 0.177 238 G HA3 0.216 4.176 3.960 0.000 0.000 0.177 238 G C 0.631 175.531 174.900 0.000 0.000 1.017 238 G CA 0.391 45.492 45.100 0.000 0.000 0.750 238 G HN 0.912 nan 8.290 nan 0.000 0.506 239 G N 0.735 109.535 108.800 0.000 0.000 2.660 239 G HA2 -0.368 3.592 3.960 0.000 0.000 0.338 239 G HA3 -0.368 3.592 3.960 0.000 0.000 0.338 239 G C 1.055 175.955 174.900 0.000 0.000 1.336 239 G CA 1.668 46.769 45.100 0.000 0.000 0.990 239 G HN 1.149 nan 8.290 nan 0.000 0.537 240 Q N 1.185 120.985 119.800 0.000 0.000 2.439 240 Q HA 0.185 4.525 4.340 0.000 0.000 0.211 240 Q C 2.598 178.598 176.000 0.000 0.000 0.978 240 Q CA 1.657 57.460 55.803 0.000 0.000 0.897 240 Q CB -0.468 28.270 28.738 0.000 0.000 0.956 240 Q HN 0.759 nan 8.270 nan 0.000 0.483 241 G N -0.014 108.787 108.800 0.000 0.000 2.605 241 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 241 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 241 G C 1.366 176.266 174.900 0.001 0.000 1.279 241 G CA 0.503 45.603 45.100 0.000 0.000 0.831 241 G HN 0.265 nan 8.290 nan 0.000 0.560 242 V N 1.544 121.458 119.914 0.001 0.000 2.428 242 V HA -0.311 3.809 4.120 0.000 0.000 0.255 242 V C 2.449 178.544 176.094 0.001 0.000 1.080 242 V CA 2.809 65.110 62.300 0.001 0.000 1.083 242 V CB -0.705 31.119 31.823 0.001 0.000 0.665 242 V HN 0.510 nan 8.190 nan 0.000 0.461 243 N N -0.312 118.388 118.700 0.001 0.000 2.109 243 N HA -0.076 4.664 4.740 0.000 0.000 0.188 243 N C 0.913 176.423 175.510 0.001 0.000 1.034 243 N CA 1.635 54.686 53.050 0.001 0.000 0.846 243 N CB -0.155 38.332 38.487 0.001 0.000 1.010 243 N HN 0.630 nan 8.380 nan 0.000 0.425 244 T N -0.112 114.442 114.554 0.001 0.000 3.243 244 T HA 0.266 4.616 4.350 0.000 0.000 0.245 244 T C -0.283 174.418 174.700 0.001 0.000 1.263 244 T CA -0.671 61.429 62.100 0.001 0.000 1.228 244 T CB -0.131 68.737 68.868 0.001 0.000 1.097 244 T HN 0.128 nan 8.240 nan 0.000 0.628 245 T N -2.024 112.531 114.554 0.001 0.000 3.435 245 T HA 0.315 4.665 4.350 0.000 0.000 0.344 245 T C -1.569 173.132 174.700 0.001 0.000 1.211 245 T CA -0.879 61.221 62.100 0.001 0.000 1.104 245 T CB 1.438 70.306 68.868 0.001 0.000 1.196 245 T HN 0.001 nan 8.240 nan 0.000 0.471 246 D N 3.093 123.493 120.400 0.001 0.000 2.608 246 D HA 0.245 4.885 4.640 0.000 0.000 0.224 246 D C 1.419 177.720 176.300 0.002 0.000 1.123 246 D CA -0.006 53.995 54.000 0.002 0.000 1.030 246 D CB 0.743 41.544 40.800 0.002 0.000 1.093 246 D HN 0.671 nan 8.370 nan 0.000 0.497 247 S N -0.162 115.539 115.700 0.002 0.000 2.412 247 S HA 0.079 4.549 4.470 0.000 0.000 0.223 247 S C 1.328 175.929 174.600 0.003 0.000 1.048 247 S CA -0.283 57.918 58.200 0.002 0.000 0.954 247 S CB 0.071 63.272 63.200 0.002 0.000 0.840 247 S HN 0.345 nan 8.310 nan 0.000 0.503 248 A N 2.810 125.632 122.820 0.003 0.000 2.515 248 A HA 0.545 4.865 4.320 0.000 0.000 0.263 248 A C 0.039 177.625 177.584 0.005 0.000 1.096 248 A CA -0.216 51.823 52.037 0.004 0.000 0.769 248 A CB -0.188 18.814 19.000 0.004 0.000 1.040 248 A HN 0.503 nan 8.150 nan 0.000 0.505 249 V N 3.691 123.608 119.914 0.005 0.000 2.975 249 V HA 0.892 5.012 4.120 0.000 0.000 0.318 249 V C 0.065 176.164 176.094 0.008 0.000 1.077 249 V CA -1.001 61.303 62.300 0.007 0.000 1.000 249 V CB 1.786 33.614 31.823 0.007 0.000 1.066 249 V HN 1.019 nan 8.190 nan 0.000 0.452 250 R N 3.373 123.879 120.500 0.010 0.000 2.695 250 R HA 0.545 4.885 4.340 0.000 0.000 0.288 250 R C -2.250 174.060 176.300 0.016 0.000 1.344 250 R CA -0.447 55.660 56.100 0.013 0.000 1.005 250 R CB 1.553 31.860 30.300 0.011 0.000 1.233 250 R HN 0.581 nan 8.270 nan 0.000 0.442 251 V N 4.333 124.260 119.914 0.021 0.000 2.546 251 V HA 0.407 4.527 4.120 0.000 0.000 0.284 251 V C -0.185 175.932 176.094 0.039 0.000 1.050 251 V CA -0.517 61.800 62.300 0.029 0.000 0.981 251 V CB 1.654 33.498 31.823 0.036 0.000 0.990 251 V HN 0.482 nan 8.190 nan 0.000 0.474 252 V N 4.268 124.206 119.914 0.041 0.000 2.419 252 V HA 0.255 4.375 4.120 0.000 0.000 0.287 252 V C -0.102 176.030 176.094 0.063 0.000 1.017 252 V CA -0.645 61.685 62.300 0.050 0.000 0.844 252 V CB 1.253 33.092 31.823 0.026 0.000 1.011 252 V HN 0.923 nan 8.190 nan 0.000 0.429 253 H N 5.705 124.779 119.070 0.007 0.000 3.089 253 H HA 0.247 4.803 4.556 0.000 0.000 0.262 253 H C 0.880 176.212 175.328 0.006 0.000 1.160 253 H CA 0.025 56.078 56.048 0.008 0.000 1.482 253 H CB 0.806 30.574 29.762 0.010 0.000 1.511 253 H HN 0.646 nan 8.280 nan 0.000 0.483 254 L N 6.227 127.327 121.223 -0.205 0.000 1.965 254 L HA -0.240 4.100 4.340 0.000 0.000 0.226 254 L C -0.439 176.390 176.870 -0.069 0.000 1.083 254 L CA 1.487 56.252 54.840 -0.125 0.000 0.790 254 L CB -1.792 40.185 42.059 -0.138 0.000 0.898 254 L HN 0.512 nan 8.230 nan 0.000 0.439 255 P HA -0.231 nan 4.420 nan 0.000 0.209 255 P C 1.679 179.038 177.300 0.098 0.000 1.167 255 P CA 2.552 65.659 63.100 0.012 0.000 0.941 255 P CB -0.443 31.288 31.700 0.051 0.000 0.787 256 T N -3.747 110.949 114.554 0.237 0.000 2.592 256 T HA -0.197 4.153 4.350 0.000 0.000 0.267 256 T C 1.728 176.490 174.700 0.103 0.000 1.060 256 T CA 2.090 64.290 62.100 0.167 0.000 1.167 256 T CB -1.692 67.277 68.868 0.169 0.000 0.863 256 T HN 0.444 nan 8.240 nan 0.000 0.431 257 G N 1.236 110.106 108.800 0.117 0.000 2.163 257 G HA2 -0.124 3.836 3.960 0.000 0.000 0.213 257 G HA3 -0.124 3.836 3.960 0.000 0.000 0.213 257 G C 0.089 175.025 174.900 0.061 0.000 0.991 257 G CA -0.106 45.032 45.100 0.064 0.000 0.653 257 G HN 1.160 nan 8.290 nan 0.000 0.518 258 I N -0.445 120.173 120.570 0.081 0.000 3.112 258 I HA 0.713 4.883 4.170 0.000 0.000 0.284 258 I C 0.378 176.528 176.117 0.055 0.000 1.227 258 I CA 0.132 61.464 61.300 0.052 0.000 1.369 258 I CB 0.947 38.968 38.000 0.036 0.000 1.376 258 I HN 0.237 nan 8.210 nan 0.000 0.608 259 T N 3.596 118.172 114.554 0.036 0.000 3.109 259 T HA 0.649 4.999 4.350 0.000 0.000 0.311 259 T C -1.331 173.383 174.700 0.024 0.000 1.011 259 T CA -0.468 61.651 62.100 0.032 0.000 1.026 259 T CB 0.609 69.491 68.868 0.024 0.000 1.047 259 T HN 0.591 nan 8.240 nan 0.000 0.448 260 V N 5.077 125.007 119.914 0.026 0.000 2.604 260 V HA 0.829 4.949 4.120 0.000 0.000 0.305 260 V C 0.163 176.267 176.094 0.017 0.000 1.043 260 V CA -0.672 61.640 62.300 0.020 0.000 0.888 260 V CB 2.216 34.052 31.823 0.021 0.000 0.995 260 V HN 1.079 nan 8.190 nan 0.000 0.429 261 T N 0.699 115.261 114.554 0.013 0.000 2.886 261 T HA 0.614 4.964 4.350 0.000 0.000 0.292 261 T C -0.908 173.797 174.700 0.009 0.000 1.012 261 T CA -0.679 61.427 62.100 0.010 0.000 0.982 261 T CB 1.417 70.291 68.868 0.009 0.000 1.018 261 T HN 0.780 nan 8.240 nan 0.000 0.451 262 C N 3.026 122.330 119.300 0.008 0.000 2.482 262 C HA 0.624 5.084 4.460 0.000 0.000 0.317 262 C C 0.317 175.310 174.990 0.005 0.000 1.197 262 C CA -0.235 58.786 59.018 0.006 0.000 1.432 262 C CB 0.996 28.740 27.740 0.007 0.000 2.062 262 C HN 1.113 nan 8.230 nan 0.000 0.471 263 Q N 2.483 122.286 119.800 0.004 0.000 2.093 263 Q HA 0.092 4.432 4.340 0.000 0.000 0.217 263 Q C 1.229 177.231 176.000 0.003 0.000 0.785 263 Q CA -0.035 55.770 55.803 0.003 0.000 1.038 263 Q CB 1.076 29.815 28.738 0.003 0.000 1.190 263 Q HN 0.936 nan 8.270 nan 0.000 0.468 264 T N 1.164 115.719 114.554 0.003 0.000 2.458 264 T HA -0.150 4.200 4.350 0.000 0.000 0.220 264 T C 1.249 175.950 174.700 0.002 0.000 1.428 264 T CA 1.583 63.684 62.100 0.002 0.000 1.487 264 T CB -0.899 67.970 68.868 0.002 0.000 0.919 264 T HN 0.539 nan 8.240 nan 0.000 0.379 265 T N 0.686 115.241 114.554 0.001 0.000 2.785 265 T HA -0.013 4.337 4.350 0.000 0.000 0.341 265 T C 0.820 175.521 174.700 0.001 0.000 1.093 265 T CA -0.090 62.011 62.100 0.001 0.000 1.103 265 T CB 0.215 69.083 68.868 0.001 0.000 1.011 265 T HN 0.362 nan 8.240 nan 0.000 0.549 266 R N 0.467 120.968 120.500 0.001 0.000 2.319 266 R HA 0.183 4.523 4.340 0.000 0.000 0.204 266 R C 0.955 177.255 176.300 0.001 0.000 0.954 266 R CA 0.012 56.112 56.100 0.001 0.000 1.066 266 R CB 0.021 30.321 30.300 0.001 0.000 0.991 266 R HN 0.617 nan 8.270 nan 0.000 0.486 267 S N 0.064 115.765 115.700 0.001 0.000 2.541 267 S HA 0.061 4.531 4.470 0.000 0.000 0.283 267 S C 0.839 175.440 174.600 0.002 0.000 1.196 267 S CA -0.754 57.447 58.200 0.001 0.000 1.062 267 S CB 2.097 65.297 63.200 0.001 0.000 1.009 267 S HN 0.227 nan 8.310 nan 0.000 0.502 268 Q N 3.251 123.053 119.800 0.002 0.000 2.212 268 Q HA 0.000 4.340 4.340 0.000 0.000 0.199 268 Q C 1.479 177.481 176.000 0.003 0.000 0.950 268 Q CA 1.042 56.846 55.803 0.003 0.000 0.863 268 Q CB -0.053 28.686 28.738 0.002 0.000 0.944 268 Q HN 0.926 nan 8.270 nan 0.000 0.465 269 I N 0.658 121.229 120.570 0.002 0.000 2.141 269 I HA -0.255 3.915 4.170 0.000 0.000 0.236 269 I C 2.189 178.307 176.117 0.002 0.000 1.071 269 I CA 1.098 62.400 61.300 0.002 0.000 1.345 269 I CB -0.296 37.705 38.000 0.002 0.000 1.066 269 I HN 0.055 nan 8.210 nan 0.000 0.406 270 K N 0.696 121.097 120.400 0.002 0.000 2.281 270 K HA -0.169 4.151 4.320 0.000 0.000 0.203 270 K C 1.711 178.313 176.600 0.002 0.000 1.046 270 K CA 1.194 57.482 56.287 0.001 0.000 0.938 270 K CB -0.284 32.217 32.500 0.001 0.000 0.737 270 K HN 0.278 nan 8.250 nan 0.000 0.458 271 N N 1.117 119.818 118.700 0.003 0.000 2.207 271 N HA -0.081 4.659 4.740 0.000 0.000 0.182 271 N C 1.460 176.973 175.510 0.005 0.000 1.020 271 N CA 0.891 53.943 53.050 0.004 0.000 0.858 271 N CB -0.013 38.476 38.487 0.004 0.000 0.991 271 N HN 0.088 nan 8.380 nan 0.000 0.427 272 K N 0.994 121.398 120.400 0.006 0.000 2.160 272 K HA -0.159 4.161 4.320 0.000 0.000 0.206 272 K C 1.388 177.993 176.600 0.008 0.000 1.047 272 K CA 1.333 57.624 56.287 0.007 0.000 0.930 272 K CB 0.106 32.610 32.500 0.007 0.000 0.720 272 K HN 0.321 nan 8.250 nan 0.000 0.450 273 E N -0.026 120.178 120.200 0.006 0.000 2.028 273 E HA -0.165 4.186 4.350 0.000 0.000 0.190 273 E C 1.930 178.533 176.600 0.006 0.000 0.984 273 E CA 0.894 57.297 56.400 0.005 0.000 0.800 273 E CB -0.024 29.678 29.700 0.003 0.000 0.758 273 E HN 0.092 nan 8.360 nan 0.000 0.448 274 L N 1.270 122.495 121.223 0.005 0.000 2.043 274 L HA -0.224 4.116 4.340 0.000 0.000 0.212 274 L C 2.333 179.208 176.870 0.008 0.000 1.075 274 L CA 1.837 56.680 54.840 0.005 0.000 0.752 274 L CB -1.348 40.714 42.059 0.004 0.000 0.891 274 L HN 0.093 nan 8.230 nan 0.000 0.432 275 A N 0.048 122.874 122.820 0.009 0.000 1.859 275 A HA -0.258 4.062 4.320 0.000 0.000 0.218 275 A C 2.315 179.908 177.584 0.016 0.000 1.242 275 A CA 2.400 54.445 52.037 0.013 0.000 0.661 275 A CB -1.113 17.895 19.000 0.014 0.000 0.842 275 A HN 0.376 nan 8.150 nan 0.000 0.455 276 L N -0.792 120.441 121.223 0.017 0.000 1.970 276 L HA -0.270 4.070 4.340 0.000 0.000 0.212 276 L C 2.705 179.585 176.870 0.016 0.000 1.071 276 L CA 2.276 57.128 54.840 0.021 0.000 0.751 276 L CB -0.821 41.250 42.059 0.021 0.000 0.889 276 L HN 0.581 nan 8.230 nan 0.000 0.432 277 K N 0.470 120.876 120.400 0.010 0.000 2.052 277 K HA -0.275 4.045 4.320 0.000 0.000 0.215 277 K C 2.048 178.654 176.600 0.009 0.000 1.053 277 K CA 2.038 58.328 56.287 0.006 0.000 0.934 277 K CB -0.181 32.320 32.500 0.001 0.000 0.717 277 K HN 0.041 nan 8.250 nan 0.000 0.450 278 I N 1.594 122.170 120.570 0.010 0.000 2.099 278 I HA -0.306 3.864 4.170 0.000 0.000 0.239 278 I C 2.359 178.483 176.117 0.012 0.000 1.066 278 I CA 1.231 62.538 61.300 0.011 0.000 1.324 278 I CB -0.646 37.360 38.000 0.010 0.000 1.037 278 I HN 0.312 nan 8.210 nan 0.000 0.401 279 L N 0.320 121.550 121.223 0.012 0.000 1.990 279 L HA -0.325 4.015 4.340 0.000 0.000 0.213 279 L C 2.688 179.556 176.870 -0.004 0.000 1.072 279 L CA 1.974 56.819 54.840 0.007 0.000 0.755 279 L CB -0.510 41.565 42.059 0.027 0.000 0.889 279 L HN 0.262 nan 8.230 nan 0.000 0.432 280 K N 0.067 120.472 120.400 0.009 0.000 1.987 280 K HA -0.270 4.050 4.320 0.000 0.000 0.216 280 K C 1.910 178.531 176.600 0.035 0.000 1.051 280 K CA 1.977 58.271 56.287 0.012 0.000 0.942 280 K CB -0.440 32.068 32.500 0.013 0.000 0.722 280 K HN 0.515 nan 8.250 nan 0.000 0.444 281 A N 1.067 123.910 122.820 0.038 0.000 2.131 281 A HA -0.149 4.171 4.320 0.000 0.000 0.220 281 A C 2.008 179.650 177.584 0.096 0.000 1.158 281 A CA 1.407 53.490 52.037 0.078 0.000 0.665 281 A CB -0.350 18.677 19.000 0.046 0.000 0.795 281 A HN 0.397 nan 8.150 nan 0.000 0.460 282 R N -1.209 119.314 120.500 0.038 0.000 2.254 282 R HA 0.295 4.635 4.340 0.000 0.000 0.195 282 R C 1.631 177.912 176.300 -0.031 0.000 0.957 282 R CA 0.222 56.326 56.100 0.006 0.000 1.024 282 R CB -0.068 30.227 30.300 -0.008 0.000 0.952 282 R HN 0.484 nan 8.270 nan 0.000 0.484 283 L N -0.818 120.381 121.223 -0.041 0.000 2.127 283 L HA -0.084 4.256 4.340 0.000 0.000 0.203 283 L C 2.002 178.843 176.870 -0.048 0.000 1.080 283 L CA 0.824 55.604 54.840 -0.100 0.000 0.768 283 L CB -0.374 41.572 42.059 -0.188 0.000 0.924 283 L HN 0.192 nan 8.230 nan 0.000 0.444 284 Y N 1.509 121.769 120.300 -0.067 0.000 2.556 284 Y HA -0.266 4.284 4.550 0.000 0.000 0.290 284 Y C 2.292 178.170 175.900 -0.038 0.000 1.149 284 Y CA 1.612 59.685 58.100 -0.045 0.000 1.329 284 Y CB -0.072 38.368 38.460 -0.034 0.000 0.975 284 Y HN 0.232 nan 8.280 nan 0.000 0.561 285 E N 0.381 120.445 120.200 -0.226 0.000 2.075 285 E HA -0.084 4.266 4.350 0.000 0.000 0.190 285 E C 1.781 178.254 176.600 -0.212 0.000 0.969 285 E CA 1.225 57.477 56.400 -0.247 0.000 0.815 285 E CB -0.689 28.956 29.700 -0.092 0.000 0.776 285 E HN 0.545 nan 8.360 nan 0.000 0.457 286 L N 0.331 121.466 121.223 -0.146 0.000 2.599 286 L HA 0.066 4.406 4.340 0.000 0.000 0.230 286 L C 1.822 178.619 176.870 -0.123 0.000 1.141 286 L CA 0.431 55.204 54.840 -0.112 0.000 0.877 286 L CB 0.048 42.058 42.059 -0.081 0.000 1.009 286 L HN 0.133 nan 8.230 nan 0.000 0.447 287 E N 0.611 120.707 120.200 -0.174 0.000 2.022 287 E HA -0.161 4.189 4.350 0.000 0.000 0.190 287 E C 1.746 178.238 176.600 -0.180 0.000 0.973 287 E CA 0.634 56.943 56.400 -0.150 0.000 0.816 287 E CB -0.033 29.586 29.700 -0.135 0.000 0.781 287 E HN 0.297 nan 8.360 nan 0.000 0.456 288 R N 1.043 121.350 120.500 -0.322 0.000 2.369 288 R HA -0.098 4.242 4.340 0.000 0.000 0.200 288 R C 1.711 177.905 176.300 -0.176 0.000 1.046 288 R CA 0.551 56.496 56.100 -0.257 0.000 1.057 288 R CB 0.122 30.193 30.300 -0.382 0.000 0.888 288 R HN -0.128 nan 8.270 nan 0.000 0.474 289 K N 0.930 121.237 120.400 -0.156 0.000 2.020 289 K HA -0.036 4.284 4.320 0.000 0.000 0.206 289 K C 1.008 177.565 176.600 -0.072 0.000 1.038 289 K CA 1.500 57.724 56.287 -0.104 0.000 0.947 289 K CB 0.177 32.621 32.500 -0.093 0.000 0.744 289 K HN -0.082 nan 8.250 nan 0.000 0.442 290 K N 0.377 120.738 120.400 -0.064 0.000 2.476 290 K HA 0.135 4.455 4.320 0.000 0.000 0.196 290 K C 1.166 177.743 176.600 -0.040 0.000 1.025 290 K CA -0.109 56.153 56.287 -0.042 0.000 1.138 290 K CB 0.372 32.854 32.500 -0.031 0.000 0.860 290 K HN -0.018 nan 8.250 nan 0.000 0.515 291 R N 0.995 121.462 120.500 -0.056 0.000 2.359 291 R HA 0.057 4.397 4.340 0.000 0.000 0.231 291 R C 0.155 176.430 176.300 -0.041 0.000 0.913 291 R CA 0.576 56.648 56.100 -0.046 0.000 1.075 291 R CB 0.337 30.599 30.300 -0.063 0.000 1.087 291 R HN 0.280 nan 8.270 nan 0.000 0.515 292 E N -1.073 119.103 120.200 -0.041 0.000 2.603 292 E HA 0.067 4.417 4.350 0.000 0.000 0.224 292 E C 0.071 176.657 176.600 -0.025 0.000 0.896 292 E CA -0.080 56.300 56.400 -0.033 0.000 1.224 292 E CB 0.699 30.377 29.700 -0.037 0.000 1.206 292 E HN 0.230 nan 8.360 nan 0.000 0.576 293 E N 1.106 121.291 120.200 -0.024 0.000 2.359 293 E HA -0.010 4.340 4.350 0.000 0.000 0.187 293 E C 0.576 177.169 176.600 -0.011 0.000 1.081 293 E CA 0.278 56.668 56.400 -0.016 0.000 0.929 293 E CB 0.285 29.975 29.700 -0.016 0.000 1.086 293 E HN 0.303 nan 8.360 nan 0.000 0.462 294 E N -0.210 119.981 120.200 -0.014 0.000 2.756 294 E HA 0.089 4.439 4.350 0.000 0.000 0.192 294 E C 1.505 178.094 176.600 -0.018 0.000 1.022 294 E CA -0.187 56.205 56.400 -0.012 0.000 1.224 294 E CB 0.004 29.696 29.700 -0.014 0.000 1.252 294 E HN 0.077 nan 8.360 nan 0.000 0.494 295 L N 1.573 122.779 121.223 -0.028 0.000 2.642 295 L HA -0.040 4.300 4.340 0.000 0.000 0.236 295 L C 2.002 178.862 176.870 -0.016 0.000 1.169 295 L CA 0.875 55.694 54.840 -0.035 0.000 0.851 295 L CB -0.341 41.695 42.059 -0.039 0.000 0.968 295 L HN 0.050 nan 8.230 nan 0.000 0.453 296 K N -0.077 120.318 120.400 -0.009 0.000 2.372 296 K HA 0.193 4.513 4.320 0.000 0.000 0.200 296 K C 1.621 178.226 176.600 0.008 0.000 1.022 296 K CA 0.339 56.626 56.287 0.001 0.000 1.125 296 K CB 0.431 32.931 32.500 -0.001 0.000 0.855 296 K HN 0.190 nan 8.250 nan 0.000 0.524 297 A N 0.205 123.028 122.820 0.007 0.000 2.085 297 A HA 0.166 4.486 4.320 0.000 0.000 0.208 297 A C 1.350 178.950 177.584 0.027 0.000 1.191 297 A CA -0.002 52.044 52.037 0.015 0.000 0.799 297 A CB -0.052 18.955 19.000 0.012 0.000 0.877 297 A HN 0.246 nan 8.150 nan 0.000 0.473 298 L N -0.426 120.811 121.223 0.022 0.000 2.749 298 L HA -0.035 4.305 4.340 0.000 0.000 0.245 298 L C 1.926 178.848 176.870 0.086 0.000 1.156 298 L CA 0.562 55.433 54.840 0.052 0.000 0.890 298 L CB -0.446 41.616 42.059 0.005 0.000 1.036 298 L HN 0.421 nan 8.230 nan 0.000 0.441 299 R N -1.311 119.222 120.500 0.055 0.000 2.551 299 R HA 0.364 4.704 4.340 0.000 0.000 0.202 299 R C 1.035 177.362 176.300 0.045 0.000 0.861 299 R CA 0.333 56.462 56.100 0.050 0.000 1.018 299 R CB 0.642 30.962 30.300 0.033 0.000 1.435 299 R HN 0.271 nan 8.270 nan 0.000 0.659 300 G N 1.659 110.482 108.800 0.038 0.000 2.594 300 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 300 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 300 G C -1.233 173.685 174.900 0.030 0.000 1.163 300 G CA -0.382 44.739 45.100 0.035 0.000 1.074 300 G HN 0.187 nan 8.290 nan 0.000 0.589 301 E N 0.293 120.514 120.200 0.034 0.000 2.874 301 E HA 0.491 4.841 4.350 0.000 0.000 0.320 301 E C 0.110 176.731 176.600 0.035 0.000 1.141 301 E CA 0.070 56.488 56.400 0.030 0.000 0.774 301 E CB 1.516 31.232 29.700 0.026 0.000 1.542 301 E HN 1.324 nan 8.360 nan 0.000 0.380 302 V N -1.728 118.207 119.914 0.035 0.000 5.814 302 V HA 0.308 4.428 4.120 0.000 0.000 0.316 302 V C -0.174 175.939 176.094 0.031 0.000 1.698 302 V CA -0.269 62.054 62.300 0.039 0.000 0.748 302 V CB 0.427 32.282 31.823 0.054 0.000 1.374 302 V HN 0.586 nan 8.190 nan 0.000 0.419 303 E N -0.395 119.826 120.200 0.035 0.000 2.440 303 E HA -0.226 4.125 4.350 0.000 0.000 0.246 303 E C -1.795 174.812 176.600 0.012 0.000 1.165 303 E CA 0.940 57.354 56.400 0.025 0.000 0.726 303 E CB -2.751 26.956 29.700 0.012 0.000 1.271 303 E HN 0.610 nan 8.360 nan 0.000 0.397 304 P HA 0.053 nan 4.420 nan 0.000 0.236 304 P C 0.984 178.258 177.300 -0.043 0.000 1.172 304 P CA 1.053 64.148 63.100 -0.009 0.000 0.759 304 P CB -0.013 31.686 31.700 -0.001 0.000 0.843 305 I N -1.885 118.668 120.570 -0.028 0.000 6.220 305 I HA -0.346 3.824 4.170 0.000 0.000 0.127 305 I C 0.430 176.407 176.117 -0.233 0.000 1.787 305 I CA 0.419 61.695 61.300 -0.041 0.000 2.227 305 I CB -0.271 37.714 38.000 -0.024 0.000 3.387 305 I HN 0.094 nan 8.210 nan 0.000 0.224 306 E N 0.054 120.081 120.200 -0.289 0.000 2.518 306 E HA 0.477 4.827 4.350 0.000 0.000 0.248 306 E C -0.386 175.773 176.600 -0.736 0.000 1.028 306 E CA -0.481 55.614 56.400 -0.508 0.000 0.922 306 E CB 0.560 30.177 29.700 -0.138 0.000 1.299 306 E HN 0.237 nan 8.360 nan 0.000 0.457 307 W N -0.356 120.596 121.300 -0.580 0.000 2.049 307 W HA 0.363 5.023 4.660 0.000 0.000 0.356 307 W C 1.530 178.068 176.519 0.032 0.000 1.323 307 W CA 0.755 57.978 57.345 -0.203 0.000 1.336 307 W CB -0.199 29.240 29.460 -0.034 0.000 1.176 307 W HN 0.768 nan 8.180 nan 0.000 0.623 308 G N -0.274 108.776 108.800 0.418 0.000 2.300 308 G HA2 -0.436 3.524 3.960 0.000 0.000 0.267 308 G HA3 -0.436 3.524 3.960 0.000 0.000 0.267 308 G C 1.056 176.058 174.900 0.170 0.000 0.980 308 G CA 1.218 46.466 45.100 0.246 0.000 0.635 308 G HN 0.819 nan 8.290 nan 0.000 0.552 309 S N -0.072 115.727 115.700 0.166 0.000 2.605 309 S HA 0.375 4.845 4.470 0.000 0.000 0.217 309 S C 0.793 175.464 174.600 0.119 0.000 0.958 309 S CA 0.724 58.992 58.200 0.115 0.000 0.919 309 S CB 0.218 63.464 63.200 0.077 0.000 0.780 309 S HN 0.753 nan 8.310 nan 0.000 0.507 310 Q N 1.685 121.564 119.800 0.131 0.000 2.394 310 Q HA 0.559 4.899 4.340 0.000 0.000 0.248 310 Q C 0.695 176.604 176.000 -0.153 0.000 0.992 310 Q CA -0.237 55.584 55.803 0.029 0.000 0.888 310 Q CB 0.198 28.920 28.738 -0.028 0.000 1.257 310 Q HN 0.600 nan 8.270 nan 0.000 0.462 311 I N -3.016 117.468 120.570 -0.143 0.000 4.225 311 I HA 0.466 4.636 4.170 0.000 0.000 0.327 311 I C -0.253 175.739 176.117 -0.207 0.000 1.422 311 I CA -0.514 60.681 61.300 -0.174 0.000 1.150 311 I CB 0.642 38.601 38.000 -0.068 0.000 1.192 311 I HN 0.549 nan 8.210 nan 0.000 0.440 312 R N 0.941 121.287 120.500 -0.257 0.000 3.170 312 R HA 0.390 4.730 4.340 0.000 0.000 0.257 312 R C -1.725 174.501 176.300 -0.124 0.000 1.139 312 R CA -0.123 55.860 56.100 -0.195 0.000 1.158 312 R CB 1.474 31.540 30.300 -0.390 0.000 1.269 312 R HN 0.202 nan 8.270 nan 0.000 0.459 313 S N 3.091 118.771 115.700 -0.033 0.000 2.565 313 S HA 0.516 4.986 4.470 0.000 0.000 0.290 313 S C -1.253 173.232 174.600 -0.191 0.000 1.150 313 S CA -0.349 57.847 58.200 -0.007 0.000 1.058 313 S CB 0.852 64.107 63.200 0.090 0.000 1.032 313 S HN 0.467 nan 8.310 nan 0.000 0.510 314 Y N 1.241 121.404 120.300 -0.229 0.000 2.658 314 Y HA 0.309 4.859 4.550 0.000 0.000 0.362 314 Y C 0.185 175.825 175.900 -0.434 0.000 1.017 314 Y CA -1.093 56.837 58.100 -0.283 0.000 1.134 314 Y CB 0.038 38.384 38.460 -0.191 0.000 1.144 314 Y HN 0.465 nan 8.280 nan 0.000 0.655 315 V N 0.072 119.708 119.914 -0.462 0.000 2.637 315 V HA 0.223 4.343 4.120 0.000 0.000 0.296 315 V C 0.445 176.287 176.094 -0.421 0.000 1.046 315 V CA -0.022 61.971 62.300 -0.512 0.000 1.066 315 V CB 1.365 32.721 31.823 -0.778 0.000 0.968 315 V HN 0.721 nan 8.190 nan 0.000 0.483 316 L N 2.133 123.187 121.223 -0.282 0.000 2.609 316 L HA 0.222 4.562 4.340 0.000 0.000 0.230 316 L C 1.703 178.493 176.870 -0.134 0.000 1.064 316 L CA 0.481 55.207 54.840 -0.190 0.000 0.873 316 L CB -0.010 41.955 42.059 -0.156 0.000 1.139 316 L HN 0.868 nan 8.230 nan 0.000 0.490 317 D N -0.653 119.669 120.400 -0.130 0.000 2.336 317 D HA -0.088 4.552 4.640 0.000 0.000 0.229 317 D C 0.990 177.265 176.300 -0.043 0.000 1.061 317 D CA 0.490 54.444 54.000 -0.078 0.000 0.875 317 D CB 0.140 40.895 40.800 -0.074 0.000 0.904 317 D HN 0.078 nan 8.370 nan 0.000 0.525 318 K N 0.133 120.501 120.400 -0.053 0.000 2.562 318 K HA 0.120 4.440 4.320 0.000 0.000 0.201 318 K C -0.428 176.229 176.600 0.094 0.000 1.131 318 K CA -0.606 55.712 56.287 0.052 0.000 1.059 318 K CB -0.315 32.266 32.500 0.136 0.000 0.913 318 K HN 0.120 nan 8.250 nan 0.000 0.563 319 N N 1.870 120.556 118.700 -0.024 0.000 2.665 319 N HA -0.273 4.467 4.740 0.000 0.000 0.306 319 N C -1.353 174.170 175.510 0.021 0.000 1.244 319 N CA 1.190 54.232 53.050 -0.013 0.000 0.715 319 N CB -0.603 37.923 38.487 0.066 0.000 1.011 319 N HN 0.322 nan 8.380 nan 0.000 0.547 320 Y N -2.337 117.849 120.300 -0.191 0.000 2.673 320 Y HA 0.396 4.946 4.550 0.000 0.000 0.357 320 Y C -2.083 173.662 175.900 -0.257 0.000 1.211 320 Y CA -1.188 56.703 58.100 -0.348 0.000 1.307 320 Y CB 0.442 38.594 38.460 -0.512 0.000 1.384 320 Y HN -0.084 nan 8.280 nan 0.000 0.499 321 V N 3.889 123.776 119.914 -0.046 0.000 2.380 321 V HA 0.476 4.596 4.120 0.000 0.000 0.286 321 V C -0.126 175.912 176.094 -0.092 0.000 1.015 321 V CA -0.691 61.493 62.300 -0.193 0.000 0.834 321 V CB 1.098 32.711 31.823 -0.351 0.000 1.009 321 V HN 0.781 nan 8.190 nan 0.000 0.428 322 K N 2.916 123.315 120.400 -0.002 0.000 2.107 322 K HA 0.399 4.719 4.320 0.000 0.000 0.251 322 K C -0.286 176.262 176.600 -0.088 0.000 1.012 322 K CA -0.176 56.078 56.287 -0.056 0.000 0.920 322 K CB 0.952 33.407 32.500 -0.076 0.000 1.033 322 K HN 0.653 nan 8.250 nan 0.000 0.478 323 D N 1.718 122.059 120.400 -0.098 0.000 2.429 323 D HA 0.115 4.755 4.640 0.000 0.000 0.255 323 D C -0.274 175.996 176.300 -0.050 0.000 1.257 323 D CA -0.215 53.744 54.000 -0.068 0.000 0.890 323 D CB 0.043 40.743 40.800 -0.166 0.000 1.267 323 D HN 0.628 nan 8.370 nan 0.000 0.521 324 H N 0.839 119.806 119.070 -0.172 0.000 2.523 324 H HA -0.132 4.424 4.556 0.000 0.000 0.296 324 H C 1.812 177.009 175.328 -0.218 0.000 1.106 324 H CA 1.363 57.325 56.048 -0.143 0.000 1.230 324 H CB 0.108 29.822 29.762 -0.080 0.000 1.359 324 H HN 0.313 nan 8.280 nan 0.000 0.552 325 R N -1.010 119.330 120.500 -0.267 0.000 2.057 325 R HA -0.029 4.311 4.340 0.000 0.000 0.224 325 R C 2.409 178.297 176.300 -0.685 0.000 1.136 325 R CA 1.616 57.299 56.100 -0.694 0.000 0.968 325 R CB -0.174 29.353 30.300 -1.288 0.000 0.863 325 R HN 0.414 nan 8.270 nan 0.000 0.433 326 T N -2.454 111.806 114.554 -0.490 0.000 3.115 326 T HA 0.241 4.591 4.350 0.000 0.000 0.235 326 T C 1.400 176.018 174.700 -0.136 0.000 0.999 326 T CA 1.356 63.303 62.100 -0.256 0.000 1.276 326 T CB 0.468 69.236 68.868 -0.167 0.000 0.967 326 T HN 0.379 nan 8.240 nan 0.000 0.420 327 G N 0.773 109.490 108.800 -0.137 0.000 3.514 327 G HA2 -0.033 3.927 3.960 0.000 0.000 0.197 327 G HA3 -0.033 3.927 3.960 0.000 0.000 0.197 327 G C 0.156 174.992 174.900 -0.106 0.000 1.098 327 G CA -0.051 44.977 45.100 -0.120 0.000 0.884 327 G HN 0.771 nan 8.290 nan 0.000 0.433 328 L N 2.056 123.235 121.223 -0.073 0.000 2.987 328 L HA 0.109 4.449 4.340 0.000 0.000 0.308 328 L C 0.385 177.209 176.870 -0.077 0.000 1.140 328 L CA 0.796 55.605 54.840 -0.052 0.000 0.889 328 L CB 0.188 42.227 42.059 -0.033 0.000 1.285 328 L HN 0.578 nan 8.230 nan 0.000 0.500 329 M N 6.745 126.307 119.600 -0.064 0.000 2.190 329 M HA 0.426 4.906 4.480 0.000 0.000 0.312 329 M C -0.770 175.508 176.300 -0.037 0.000 0.990 329 M CA -0.544 54.705 55.300 -0.085 0.000 0.927 329 M CB 1.039 33.556 32.600 -0.139 0.000 1.571 329 M HN 0.571 nan 8.290 nan 0.000 0.427 330 R N 2.023 122.491 120.500 -0.054 0.000 2.674 330 R HA 0.382 4.722 4.340 0.000 0.000 0.266 330 R C -0.541 175.735 176.300 -0.039 0.000 1.016 330 R CA -0.769 55.341 56.100 0.016 0.000 1.062 330 R CB 0.906 31.202 30.300 -0.006 0.000 1.142 330 R HN 0.727 nan 8.270 nan 0.000 0.517 331 H N -0.168 118.916 119.070 0.023 0.000 2.486 331 H HA 0.085 4.641 4.556 0.000 0.000 0.284 331 H C -0.491 174.853 175.328 0.028 0.000 1.103 331 H CA -0.089 55.986 56.048 0.045 0.000 1.089 331 H CB 0.311 30.093 29.762 0.034 0.000 1.603 331 H HN 0.514 nan 8.280 nan 0.000 0.557 332 D N -0.984 119.461 120.400 0.075 0.000 2.670 332 D HA 0.051 4.691 4.640 0.000 0.000 0.255 332 D C -1.742 174.570 176.300 0.020 0.000 1.286 332 D CA -1.418 52.611 54.000 0.047 0.000 0.830 332 D CB 0.396 41.222 40.800 0.043 0.000 1.065 332 D HN 0.142 nan 8.370 nan 0.000 0.486 333 P HA -0.348 nan 4.420 nan 0.000 0.225 333 P C 1.517 178.855 177.300 0.064 0.000 1.154 333 P CA 1.914 65.026 63.100 0.020 0.000 0.933 333 P CB 0.146 31.831 31.700 -0.026 0.000 0.790 334 E N -0.438 119.782 120.200 0.034 0.000 2.110 334 E HA -0.223 4.127 4.350 0.000 0.000 0.193 334 E C 1.890 178.507 176.600 0.028 0.000 0.988 334 E CA 1.218 57.637 56.400 0.031 0.000 0.804 334 E CB -1.183 28.525 29.700 0.013 0.000 0.745 334 E HN 0.177 nan 8.360 nan 0.000 0.458 335 N N 0.762 119.476 118.700 0.024 0.000 2.244 335 N HA -0.090 4.650 4.740 0.000 0.000 0.183 335 N C 1.960 177.476 175.510 0.010 0.000 1.016 335 N CA 1.054 54.115 53.050 0.018 0.000 0.866 335 N CB 0.068 38.567 38.487 0.019 0.000 0.980 335 N HN 0.099 nan 8.380 nan 0.000 0.430 336 V N 1.381 121.305 119.914 0.016 0.000 2.379 336 V HA -0.089 4.031 4.120 0.000 0.000 0.245 336 V C 1.786 177.882 176.094 0.003 0.000 1.044 336 V CA 0.810 63.110 62.300 -0.000 0.000 1.036 336 V CB -0.273 31.559 31.823 0.015 0.000 0.664 336 V HN 0.286 nan 8.190 nan 0.000 0.453 337 L N 0.682 121.932 121.223 0.045 0.000 3.062 337 L HA -0.005 4.335 4.340 0.000 0.000 0.264 337 L C 0.462 177.319 176.870 -0.021 0.000 1.242 337 L CA 0.685 55.525 54.840 0.001 0.000 1.072 337 L CB -0.755 41.325 42.059 0.034 0.000 1.420 337 L HN 0.407 nan 8.230 nan 0.000 0.412 338 D N -1.183 119.204 120.400 -0.021 0.000 2.368 338 D HA 0.178 4.818 4.640 0.000 0.000 0.305 338 D C 1.221 177.535 176.300 0.022 0.000 1.143 338 D CA 0.794 54.794 54.000 0.000 0.000 0.847 338 D CB 1.259 42.065 40.800 0.010 0.000 1.357 338 D HN 0.212 nan 8.370 nan 0.000 0.526 339 G N 0.645 109.450 108.800 0.008 0.000 2.672 339 G HA2 -0.197 3.763 3.960 0.000 0.000 0.197 339 G HA3 -0.197 3.763 3.960 0.000 0.000 0.197 339 G C 0.552 175.465 174.900 0.021 0.000 0.995 339 G CA -0.026 45.128 45.100 0.090 0.000 0.754 339 G HN 0.114 nan 8.290 nan 0.000 0.505 340 D N 1.077 121.456 120.400 -0.035 0.000 2.354 340 D HA 0.020 4.660 4.640 0.000 0.000 0.216 340 D C 2.580 178.784 176.300 -0.161 0.000 0.970 340 D CA 0.525 54.492 54.000 -0.056 0.000 0.905 340 D CB -0.124 40.654 40.800 -0.035 0.000 0.903 340 D HN 0.488 nan 8.370 nan 0.000 0.508 341 L N -0.242 120.802 121.223 -0.299 0.000 2.198 341 L HA -0.327 4.013 4.340 0.000 0.000 0.218 341 L C 2.274 178.830 176.870 -0.523 0.000 1.084 341 L CA 0.750 55.289 54.840 -0.501 0.000 0.779 341 L CB -0.488 41.023 42.059 -0.914 0.000 0.890 341 L HN 0.225 nan 8.230 nan 0.000 0.439 342 M N -0.246 119.079 119.600 -0.458 0.000 2.471 342 M HA -0.325 4.155 4.480 0.000 0.000 0.260 342 M C 1.951 177.988 176.300 -0.439 0.000 1.065 342 M CA 2.141 57.183 55.300 -0.431 0.000 1.075 342 M CB -1.194 31.304 32.600 -0.170 0.000 1.258 342 M HN 0.265 nan 8.290 nan 0.000 0.457 343 D N 0.372 120.681 120.400 -0.153 0.000 2.230 343 D HA -0.219 4.421 4.640 0.000 0.000 0.189 343 D C 1.959 178.256 176.300 -0.005 0.000 1.006 343 D CA 2.084 56.101 54.000 0.028 0.000 0.853 343 D CB -0.764 40.062 40.800 0.044 0.000 0.959 343 D HN 0.622 nan 8.370 nan 0.000 0.449 344 L N -1.356 119.806 121.223 -0.101 0.000 2.275 344 L HA 0.033 4.373 4.340 0.000 0.000 0.215 344 L C 2.436 179.232 176.870 -0.124 0.000 1.119 344 L CA 0.729 55.511 54.840 -0.097 0.000 0.790 344 L CB -0.544 41.428 42.059 -0.145 0.000 0.919 344 L HN -0.018 nan 8.230 nan 0.000 0.443 345 I N -0.213 120.198 120.570 -0.265 0.000 2.127 345 I HA -0.269 3.901 4.170 0.000 0.000 0.241 345 I C 2.532 178.565 176.117 -0.141 0.000 1.075 345 I CA 2.113 63.236 61.300 -0.296 0.000 1.334 345 I CB -0.352 37.326 38.000 -0.537 0.000 1.040 345 I HN 0.360 nan 8.210 nan 0.000 0.405 346 W N 0.731 121.978 121.300 -0.089 0.000 2.298 346 W HA -0.345 4.315 4.660 0.000 0.000 0.328 346 W C 2.855 179.350 176.519 -0.039 0.000 1.259 346 W CA 0.853 58.133 57.345 -0.109 0.000 1.251 346 W CB -0.691 28.694 29.460 -0.126 0.000 1.161 346 W HN 0.161 nan 8.180 nan 0.000 0.466 347 A N 1.145 124.117 122.820 0.254 0.000 1.906 347 A HA -0.319 4.001 4.320 0.000 0.000 0.222 347 A C 2.088 179.789 177.584 0.195 0.000 1.282 347 A CA 3.067 55.207 52.037 0.172 0.000 0.675 347 A CB -1.852 17.190 19.000 0.070 0.000 0.838 347 A HN 0.440 nan 8.150 nan 0.000 0.469 348 G N -0.539 108.337 108.800 0.126 0.000 2.574 348 G HA2 -0.288 3.672 3.960 0.000 0.000 0.220 348 G HA3 -0.288 3.672 3.960 0.000 0.000 0.220 348 G C 1.566 176.636 174.900 0.283 0.000 1.173 348 G CA 1.408 46.617 45.100 0.183 0.000 0.772 348 G HN 0.511 nan 8.290 nan 0.000 0.585 349 L N 0.063 121.407 121.223 0.201 0.000 1.988 349 L HA -0.029 4.311 4.340 0.000 0.000 0.207 349 L C 2.742 179.708 176.870 0.161 0.000 1.071 349 L CA 1.433 56.374 54.840 0.169 0.000 0.744 349 L CB -0.762 41.431 42.059 0.223 0.000 0.893 349 L HN 0.272 nan 8.230 nan 0.000 0.433 350 E N -1.009 119.297 120.200 0.177 0.000 2.501 350 E HA -0.259 4.091 4.350 0.000 0.000 0.203 350 E C 1.599 178.316 176.600 0.196 0.000 1.072 350 E CA 1.144 57.626 56.400 0.138 0.000 0.885 350 E CB -0.105 29.666 29.700 0.119 0.000 0.813 350 E HN 0.622 nan 8.360 nan 0.000 0.556 351 W N 0.381 121.700 121.300 0.031 0.000 2.904 351 W HA 0.207 4.867 4.660 -0.000 0.000 0.265 351 W C 1.552 178.073 176.519 0.004 0.000 1.138 351 W CA -0.010 57.348 57.345 0.022 0.000 1.455 351 W CB 0.550 30.024 29.460 0.023 0.000 0.924 351 W HN -0.278 nan 8.180 nan 0.000 0.619 352 K N 0.178 120.564 120.400 -0.024 0.000 2.067 352 K HA 0.059 4.379 4.320 0.000 0.000 0.203 352 K C 2.208 178.652 176.600 -0.259 0.000 1.048 352 K CA 1.257 57.382 56.287 -0.271 0.000 0.954 352 K CB -0.322 32.127 32.500 -0.085 0.000 0.737 352 K HN 0.075 nan 8.250 nan 0.000 0.444 353 A N 1.232 123.976 122.820 -0.127 0.000 1.930 353 A HA -0.047 4.273 4.320 0.000 0.000 0.217 353 A C 1.762 179.289 177.584 -0.096 0.000 1.175 353 A CA 1.518 53.505 52.037 -0.083 0.000 0.627 353 A CB -0.790 18.214 19.000 0.006 0.000 0.815 353 A HN 0.356 nan 8.150 nan 0.000 0.443 354 G N -0.903 107.838 108.800 -0.099 0.000 3.284 354 G HA2 0.377 4.337 3.960 0.000 0.000 0.251 354 G HA3 0.377 4.337 3.960 0.000 0.000 0.251 354 G C 0.724 175.516 174.900 -0.181 0.000 0.913 354 G CA -0.231 44.814 45.100 -0.092 0.000 1.947 354 G HN 0.434 nan 8.290 nan 0.000 0.635 355 R N -0.817 119.569 120.500 -0.191 0.000 2.658 355 R HA 0.063 4.403 4.340 0.000 0.000 0.223 355 R C 0.835 177.054 176.300 -0.134 0.000 0.985 355 R CA -0.377 55.596 56.100 -0.212 0.000 1.290 355 R CB 0.634 30.713 30.300 -0.368 0.000 1.723 355 R HN 0.327 nan 8.270 nan 0.000 0.527 356 R N 0.000 120.434 120.500 -0.110 0.000 2.786 356 R HA 0.000 4.340 4.340 0.000 0.000 0.208 356 R CA 0.000 56.059 56.100 -0.068 0.000 0.921 356 R CB 0.000 30.271 30.300 -0.049 0.000 0.687 356 R HN 0.000 nan 8.270 nan 0.000 0.535