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 2as3_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVHVASVEKG RSYEDFQKVY NAIALKLRED DEYDNYIGYG PVLVRLAWHI DATA SEQUENCE SGTWDKHDNT GGSYGGTYRF KKEFNDPSNA GLQNGFKFLE PIHKEFPWIS DATA SEQUENCE SGDLFSLGGV TAVQEMQGPK IPWRCGRVDT PEDTTPDNGR LPDADKDAGY DATA SEQUENCE VRTFFQRLNM NDREVVALMG AHALGKTHLK NSGYEGPGGA ANNVFTNEFY DATA SEQUENCE LNLLNEDWKL EKNDANNEQW DSKSGYMMLP TDYSLIQDPK YLSIVKEYAN DATA SEQUENCE DQDKFFKDFS KAFEKLLENG ITFPKDAPSP FIFKTLEEQG L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.689 176.870 -0.302 0.000 1.165 4 L CA 0.000 54.725 54.840 -0.192 0.000 0.813 4 L CB 0.000 41.948 42.059 -0.185 0.000 0.961 5 V N 4.660 124.380 119.914 -0.323 0.000 2.448 5 V HA 0.656 5.152 4.120 0.627 0.000 0.295 5 V C -0.646 175.191 176.094 -0.429 0.000 1.025 5 V CA -0.644 61.463 62.300 -0.322 0.000 0.859 5 V CB 1.988 33.709 31.823 -0.170 0.000 0.988 5 V HN 0.870 nan 8.190 nan 0.000 0.431 6 H N 3.464 122.301 119.070 -0.387 0.000 2.673 6 H HA 0.438 5.368 4.556 0.622 0.000 0.293 6 H C -0.549 174.409 175.328 -0.617 0.000 1.065 6 H CA -0.482 55.083 56.048 -0.804 0.000 1.236 6 H CB 1.694 30.517 29.762 -1.564 0.000 1.389 6 H HN 0.378 nan 8.280 nan 0.000 0.481 7 V N 2.572 122.372 119.914 -0.190 0.000 2.406 7 V HA 0.300 4.797 4.120 0.627 0.000 0.272 7 V C 0.991 177.122 176.094 0.062 0.000 1.043 7 V CA -0.952 61.295 62.300 -0.087 0.000 0.915 7 V CB 0.855 32.663 31.823 -0.024 0.000 0.988 7 V HN 0.864 nan 8.190 nan 0.000 0.466 8 A N 4.191 126.967 122.820 -0.074 0.000 2.546 8 A HA 0.405 5.101 4.320 0.627 0.000 0.243 8 A C 0.553 178.170 177.584 0.056 0.000 1.063 8 A CA 0.360 52.384 52.037 -0.022 0.000 0.757 8 A CB 0.236 19.080 19.000 -0.259 0.000 0.991 8 A HN 0.879 nan 8.150 nan 0.000 0.503 9 S N 2.530 118.278 115.700 0.080 0.000 2.774 9 S HA 0.435 5.282 4.470 0.627 0.000 0.297 9 S C -0.475 174.191 174.600 0.110 0.000 1.143 9 S CA -0.622 57.632 58.200 0.090 0.000 1.090 9 S CB 0.416 63.673 63.200 0.094 0.000 1.019 9 S HN 0.754 nan 8.310 nan 0.000 0.482 10 V N 5.001 124.994 119.914 0.133 0.000 2.617 10 V HA 0.057 4.553 4.120 0.627 0.000 0.304 10 V C 0.561 176.785 176.094 0.217 0.000 1.040 10 V CA -0.011 62.409 62.300 0.201 0.000 1.149 10 V CB -0.141 31.805 31.823 0.204 0.000 0.914 10 V HN 0.820 nan 8.190 nan 0.000 0.487 11 E N 3.491 123.880 120.200 0.316 0.000 2.529 11 E HA -0.017 4.709 4.350 0.627 0.000 0.259 11 E C 0.316 177.007 176.600 0.151 0.000 0.966 11 E CA 0.263 56.831 56.400 0.279 0.000 0.937 11 E CB 0.159 30.138 29.700 0.464 0.000 0.923 11 E HN 0.526 nan 8.360 nan 0.000 0.468 12 K N 2.030 122.486 120.400 0.092 0.000 2.453 12 K HA 0.019 4.715 4.320 0.627 0.000 0.280 12 K C 0.916 177.500 176.600 -0.027 0.000 1.045 12 K CA 0.982 57.293 56.287 0.040 0.000 1.059 12 K CB -0.167 32.352 32.500 0.032 0.000 0.901 12 K HN 0.730 nan 8.250 nan 0.000 0.475 13 G N 3.437 112.232 108.800 -0.009 0.000 2.184 13 G HA2 -0.254 4.082 3.960 0.627 0.000 0.264 13 G HA3 -0.254 4.082 3.960 0.627 0.000 0.264 13 G C -0.057 174.790 174.900 -0.087 0.000 0.975 13 G CA 0.004 45.077 45.100 -0.045 0.000 0.642 13 G HN 0.569 nan 8.290 nan 0.000 0.536 14 R N 0.645 121.093 120.500 -0.087 0.000 2.500 14 R HA 0.718 5.434 4.340 0.627 0.000 0.275 14 R C 0.647 177.005 176.300 0.096 0.000 1.051 14 R CA 0.531 56.524 56.100 -0.178 0.000 1.088 14 R CB 1.345 31.419 30.300 -0.377 0.000 1.063 14 R HN 0.768 nan 8.270 nan 0.000 0.511 15 S N -0.157 115.579 115.700 0.060 0.000 2.840 15 S HA 0.157 5.003 4.470 0.627 0.000 0.307 15 S C 0.746 175.422 174.600 0.127 0.000 1.180 15 S CA -0.784 57.545 58.200 0.214 0.000 0.846 15 S CB 0.426 63.705 63.200 0.132 0.000 1.233 15 S HN 0.637 nan 8.310 nan 0.000 0.548 16 Y N 1.494 121.665 120.300 -0.215 0.000 2.102 16 Y HA -0.179 4.747 4.550 0.626 0.000 0.280 16 Y C 2.872 178.705 175.900 -0.112 0.000 1.178 16 Y CA 3.436 61.227 58.100 -0.515 0.000 1.146 16 Y CB -1.155 37.094 38.460 -0.352 0.000 0.968 16 Y HN 0.917 nan 8.280 nan 0.000 0.504 17 E N 0.367 120.530 120.200 -0.062 0.000 2.085 17 E HA -0.239 4.487 4.350 0.627 0.000 0.194 17 E C 1.807 178.297 176.600 -0.184 0.000 0.994 17 E CA 1.727 58.049 56.400 -0.130 0.000 0.801 17 E CB -0.990 28.695 29.700 -0.025 0.000 0.743 17 E HN 0.740 nan 8.360 nan 0.000 0.453 18 D N -0.718 119.552 120.400 -0.217 0.000 2.104 18 D HA -0.091 4.926 4.640 0.627 0.000 0.194 18 D C 1.828 177.965 176.300 -0.271 0.000 0.994 18 D CA 1.421 55.233 54.000 -0.312 0.000 0.830 18 D CB -0.249 40.132 40.800 -0.698 0.000 0.959 18 D HN 0.521 nan 8.370 nan 0.000 0.452 19 F N 0.845 120.765 119.950 -0.050 0.000 2.325 19 F HA -0.068 4.835 4.527 0.628 0.000 0.299 19 F C 2.638 178.106 175.800 -0.553 0.000 1.090 19 F CA 0.427 58.341 58.000 -0.143 0.000 1.392 19 F CB -0.394 38.714 39.000 0.180 0.000 1.053 19 F HN -0.143 nan 8.300 nan 0.000 0.521 20 Q N 1.132 120.724 119.800 -0.348 0.000 2.170 20 Q HA -0.167 4.549 4.340 0.627 0.000 0.203 20 Q C 1.888 177.707 176.000 -0.303 0.000 0.976 20 Q CA 1.686 57.222 55.803 -0.446 0.000 0.858 20 Q CB -0.186 28.297 28.738 -0.426 0.000 0.907 20 Q HN 0.280 nan 8.270 nan 0.000 0.433 21 K N -0.909 119.335 120.400 -0.259 0.000 2.097 21 K HA -0.086 4.610 4.320 0.627 0.000 0.206 21 K C 1.957 178.293 176.600 -0.439 0.000 1.049 21 K CA 1.412 57.575 56.287 -0.207 0.000 0.933 21 K CB -0.027 32.432 32.500 -0.068 0.000 0.717 21 K HN 0.085 nan 8.250 nan 0.000 0.442 22 V N 0.662 120.142 119.914 -0.724 0.000 2.307 22 V HA -0.270 4.226 4.120 0.627 0.000 0.245 22 V C 2.013 177.796 176.094 -0.518 0.000 1.045 22 V CA 1.642 63.379 62.300 -0.938 0.000 1.024 22 V CB -0.653 30.643 31.823 -0.877 0.000 0.651 22 V HN 0.257 nan 8.190 nan 0.000 0.449 23 Y N 1.856 121.776 120.300 -0.632 0.000 2.040 23 Y HA -0.369 4.557 4.550 0.626 0.000 0.275 23 Y C 2.445 178.159 175.900 -0.311 0.000 1.171 23 Y CA 2.458 60.232 58.100 -0.544 0.000 1.123 23 Y CB -0.717 37.283 38.460 -0.767 0.000 0.963 23 Y HN 0.327 nan 8.280 nan 0.000 0.493 24 N N -0.313 118.378 118.700 -0.015 0.000 2.149 24 N HA -0.233 4.883 4.740 0.627 0.000 0.188 24 N C 1.937 177.411 175.510 -0.061 0.000 1.019 24 N CA 0.802 53.862 53.050 0.017 0.000 0.857 24 N CB -0.360 38.147 38.487 0.033 0.000 0.997 24 N HN 0.514 nan 8.380 nan 0.000 0.426 25 A N 1.326 124.098 122.820 -0.080 0.000 1.898 25 A HA -0.091 4.605 4.320 0.627 0.000 0.216 25 A C 2.120 179.647 177.584 -0.096 0.000 1.181 25 A CA 0.944 52.963 52.037 -0.030 0.000 0.620 25 A CB -0.552 18.527 19.000 0.132 0.000 0.819 25 A HN 0.178 nan 8.150 nan 0.000 0.442 26 I N -0.187 120.289 120.570 -0.158 0.000 2.179 26 I HA -0.292 4.254 4.170 0.627 0.000 0.242 26 I C 2.953 179.033 176.117 -0.061 0.000 1.088 26 I CA 1.160 62.400 61.300 -0.100 0.000 1.357 26 I CB -0.329 37.567 38.000 -0.173 0.000 1.051 26 I HN 0.353 nan 8.210 nan 0.000 0.409 27 A N 0.720 123.417 122.820 -0.205 0.000 1.930 27 A HA -0.118 4.578 4.320 0.627 0.000 0.217 27 A C 2.287 179.855 177.584 -0.026 0.000 1.175 27 A CA 1.296 53.237 52.037 -0.161 0.000 0.627 27 A CB -0.751 18.109 19.000 -0.233 0.000 0.815 27 A HN 0.377 nan 8.150 nan 0.000 0.443 28 L N -0.850 120.360 121.223 -0.021 0.000 2.093 28 L HA -0.135 4.582 4.340 0.627 0.000 0.208 28 L C 2.587 179.467 176.870 0.017 0.000 1.085 28 L CA 1.728 56.571 54.840 0.006 0.000 0.755 28 L CB -0.299 41.758 42.059 -0.004 0.000 0.904 28 L HN 0.411 nan 8.230 nan 0.000 0.435 29 K N 0.435 120.833 120.400 -0.003 0.000 2.155 29 K HA -0.114 4.582 4.320 0.627 0.000 0.203 29 K C 2.145 178.881 176.600 0.227 0.000 1.052 29 K CA 0.814 57.088 56.287 -0.022 0.000 0.948 29 K CB 0.068 32.353 32.500 -0.357 0.000 0.728 29 K HN 0.230 nan 8.250 nan 0.000 0.448 30 L N 0.577 121.991 121.223 0.318 0.000 2.046 30 L HA -0.183 4.533 4.340 0.627 0.000 0.208 30 L C 2.792 179.770 176.870 0.179 0.000 1.077 30 L CA 1.295 56.290 54.840 0.258 0.000 0.747 30 L CB -0.371 41.745 42.059 0.096 0.000 0.896 30 L HN 0.253 nan 8.230 nan 0.000 0.432 31 R N 0.217 120.790 120.500 0.122 0.000 2.081 31 R HA -0.237 4.479 4.340 0.627 0.000 0.235 31 R C 2.212 178.580 176.300 0.113 0.000 1.131 31 R CA 1.904 58.066 56.100 0.103 0.000 0.960 31 R CB -0.026 30.318 30.300 0.072 0.000 0.856 31 R HN 0.248 nan 8.270 nan 0.000 0.436 32 E N 0.812 121.074 120.200 0.103 0.000 2.072 32 E HA -0.119 4.607 4.350 0.627 0.000 0.190 32 E C -0.098 176.576 176.600 0.123 0.000 0.982 32 E CA 1.382 57.834 56.400 0.087 0.000 0.803 32 E CB 0.049 29.773 29.700 0.041 0.000 0.755 32 E HN 0.221 nan 8.360 nan 0.000 0.453 33 D N 1.548 122.059 120.400 0.184 0.000 2.896 33 D HA 0.001 5.017 4.640 0.627 0.000 0.240 33 D C -0.052 176.411 176.300 0.271 0.000 1.193 33 D CA 0.186 54.338 54.000 0.254 0.000 0.983 33 D CB 0.197 41.221 40.800 0.373 0.000 1.074 33 D HN 0.388 nan 8.370 nan 0.000 0.496 34 D N -1.087 119.416 120.400 0.170 0.000 2.323 34 D HA -0.120 4.896 4.640 0.627 0.000 0.209 34 D C 1.111 177.404 176.300 -0.012 0.000 0.973 34 D CA 0.332 54.423 54.000 0.153 0.000 0.874 34 D CB 0.138 41.063 40.800 0.208 0.000 0.930 34 D HN 0.035 nan 8.370 nan 0.000 0.521 35 E N -0.515 119.568 120.200 -0.195 0.000 2.285 35 E HA -0.044 4.682 4.350 0.627 0.000 0.194 35 E C 0.232 176.536 176.600 -0.494 0.000 0.997 35 E CA -0.208 55.725 56.400 -0.778 0.000 0.845 35 E CB -0.888 28.490 29.700 -0.538 0.000 0.782 35 E HN 0.609 nan 8.360 nan 0.000 0.491 36 Y N 2.121 122.229 120.300 -0.321 0.000 2.811 36 Y HA 0.027 4.952 4.550 0.625 0.000 0.334 36 Y C 0.470 176.187 175.900 -0.306 0.000 1.247 36 Y CA 0.326 58.209 58.100 -0.360 0.000 1.526 36 Y CB 0.077 38.091 38.460 -0.743 0.000 1.284 36 Y HN 0.070 nan 8.280 nan 0.000 0.586 37 D N 4.470 124.309 120.400 -0.936 0.000 2.746 37 D HA -0.299 4.717 4.640 0.627 0.000 0.241 37 D C -0.318 175.809 176.300 -0.288 0.000 1.140 37 D CA 1.524 55.101 54.000 -0.705 0.000 0.707 37 D CB -1.627 38.660 40.800 -0.856 0.000 1.034 37 D HN 0.916 nan 8.370 nan 0.000 0.423 38 N N -0.179 118.401 118.700 -0.200 0.000 2.714 38 N HA -0.300 4.816 4.740 0.627 0.000 0.252 38 N C -0.158 175.431 175.510 0.132 0.000 1.014 38 N CA 0.909 53.954 53.050 -0.009 0.000 0.735 38 N CB -1.234 37.267 38.487 0.024 0.000 0.924 38 N HN 0.567 nan 8.380 nan 0.000 0.540 39 Y N -4.105 116.168 120.300 -0.045 0.000 4.729 39 Y HA -0.317 4.609 4.550 0.627 0.000 0.239 39 Y C 1.353 177.252 175.900 -0.002 0.000 1.043 39 Y CA 0.734 58.832 58.100 -0.004 0.000 2.045 39 Y CB -1.946 36.519 38.460 0.009 0.000 1.599 39 Y HN 0.432 nan 8.280 nan 0.000 0.655 40 I N -0.203 120.399 120.570 0.054 0.000 2.439 40 I HA 0.009 4.556 4.170 0.627 0.000 0.251 40 I C 1.795 177.949 176.117 0.063 0.000 1.139 40 I CA 1.273 62.599 61.300 0.043 0.000 1.438 40 I CB -0.476 37.523 38.000 -0.002 0.000 1.085 40 I HN 0.544 nan 8.210 nan 0.000 0.427 41 G N -0.217 108.617 108.800 0.057 0.000 2.796 41 G HA2 -0.306 4.031 3.960 0.627 0.000 0.571 41 G HA3 -0.306 4.031 3.960 0.627 0.000 0.571 41 G C -0.188 174.776 174.900 0.106 0.000 1.370 41 G CA -0.207 44.958 45.100 0.108 0.000 0.856 41 G HN 0.170 nan 8.290 nan 0.000 0.538 42 Y N 1.630 121.922 120.300 -0.013 0.000 2.490 42 Y HA 0.257 5.182 4.550 0.625 0.000 0.281 42 Y C 2.719 178.460 175.900 -0.265 0.000 1.174 42 Y CA 1.346 59.281 58.100 -0.275 0.000 1.295 42 Y CB 0.159 38.123 38.460 -0.827 0.000 1.062 42 Y HN 0.781 nan 8.280 nan 0.000 0.522 43 G N 1.544 110.331 108.800 -0.022 0.000 2.480 43 G HA2 -0.241 4.096 3.960 0.627 0.000 0.216 43 G HA3 -0.241 4.096 3.960 0.627 0.000 0.216 43 G C -0.595 174.307 174.900 0.004 0.000 1.200 43 G CA 0.883 45.963 45.100 -0.033 0.000 0.782 43 G HN 0.262 nan 8.290 nan 0.000 0.554 44 P HA -0.046 nan 4.420 nan 0.000 0.216 44 P C 2.109 179.453 177.300 0.073 0.000 1.153 44 P CA 0.636 63.773 63.100 0.060 0.000 0.848 44 P CB -0.133 31.604 31.700 0.061 0.000 0.787 45 V N -0.653 119.306 119.914 0.076 0.000 2.626 45 V HA -0.173 4.323 4.120 0.627 0.000 0.252 45 V C 2.071 178.177 176.094 0.019 0.000 1.067 45 V CA 1.476 63.814 62.300 0.064 0.000 1.081 45 V CB -1.019 30.863 31.823 0.098 0.000 0.686 45 V HN 0.011 nan 8.190 nan 0.000 0.468 46 L N -1.017 120.197 121.223 -0.016 0.000 2.109 46 L HA -0.094 4.622 4.340 0.627 0.000 0.207 46 L C 2.441 179.363 176.870 0.087 0.000 1.086 46 L CA 1.105 55.935 54.840 -0.017 0.000 0.760 46 L CB -0.531 41.462 42.059 -0.109 0.000 0.910 46 L HN 0.226 nan 8.230 nan 0.000 0.437 47 V N -0.122 119.863 119.914 0.119 0.000 2.358 47 V HA -0.274 4.223 4.120 0.627 0.000 0.246 47 V C 2.648 178.927 176.094 0.308 0.000 1.047 47 V CA 1.755 64.194 62.300 0.232 0.000 1.035 47 V CB -0.665 31.247 31.823 0.148 0.000 0.658 47 V HN 0.457 nan 8.190 nan 0.000 0.452 48 R N -0.269 120.356 120.500 0.208 0.000 2.096 48 R HA -0.165 4.551 4.340 0.627 0.000 0.235 48 R C 2.290 178.626 176.300 0.059 0.000 1.127 48 R CA 1.613 57.838 56.100 0.208 0.000 0.968 48 R CB -0.322 30.012 30.300 0.058 0.000 0.861 48 R HN 0.441 nan 8.270 nan 0.000 0.440 49 L N 0.838 122.050 121.223 -0.018 0.000 2.017 49 L HA -0.078 4.638 4.340 0.627 0.000 0.208 49 L C 2.283 179.127 176.870 -0.045 0.000 1.073 49 L CA 2.225 56.971 54.840 -0.158 0.000 0.745 49 L CB -0.806 41.129 42.059 -0.206 0.000 0.894 49 L HN 0.218 nan 8.230 nan 0.000 0.432 50 A N -0.436 122.466 122.820 0.137 0.000 1.933 50 A HA -0.278 4.418 4.320 0.627 0.000 0.218 50 A C 2.282 180.030 177.584 0.273 0.000 1.175 50 A CA 1.798 53.963 52.037 0.213 0.000 0.628 50 A CB -1.427 17.754 19.000 0.302 0.000 0.814 50 A HN 0.833 nan 8.150 nan 0.000 0.444 51 W N -0.089 121.347 121.300 0.227 0.000 2.379 51 W HA -0.184 4.859 4.660 0.638 0.000 0.307 51 W C 1.830 178.531 176.519 0.302 0.000 1.200 51 W CA 1.654 59.168 57.345 0.282 0.000 1.297 51 W CB -0.664 29.027 29.460 0.384 0.000 1.140 51 W HN 0.572 nan 8.180 nan 0.000 0.507 52 H N 1.055 119.900 119.070 -0.376 0.000 2.423 52 H HA -0.148 4.821 4.556 0.689 0.000 0.297 52 H C 2.231 177.386 175.328 -0.289 0.000 1.075 52 H CA 1.809 57.511 56.048 -0.576 0.000 1.342 52 H CB 0.083 29.595 29.762 -0.416 0.000 1.395 52 H HN 0.298 nan 8.280 nan 0.000 0.530 53 I N -1.511 119.026 120.570 -0.055 0.000 2.676 53 I HA -0.053 4.493 4.170 0.627 0.000 0.259 53 I C 1.875 178.038 176.117 0.077 0.000 1.194 53 I CA 1.001 62.305 61.300 0.007 0.000 1.473 53 I CB 0.095 38.096 38.000 0.001 0.000 1.096 53 I HN -0.090 nan 8.210 nan 0.000 0.443 54 S N 1.096 116.845 115.700 0.081 0.000 2.456 54 S HA 0.210 5.056 4.470 0.627 0.000 0.224 54 S C 1.940 176.634 174.600 0.157 0.000 1.035 54 S CA 0.639 58.916 58.200 0.127 0.000 0.940 54 S CB -0.255 63.031 63.200 0.143 0.000 0.799 54 S HN 0.667 nan 8.310 nan 0.000 0.508 55 G N 1.880 110.694 108.800 0.022 0.000 2.848 55 G HA2 -0.062 4.274 3.960 0.627 0.000 0.208 55 G HA3 -0.062 4.274 3.960 0.627 0.000 0.208 55 G C 1.315 176.202 174.900 -0.022 0.000 1.152 55 G CA 1.114 46.194 45.100 -0.033 0.000 0.789 55 G HN 0.594 nan 8.290 nan 0.000 0.531 56 T N -3.410 111.150 114.554 0.010 0.000 3.118 56 T HA -0.043 4.683 4.350 0.627 0.000 0.260 56 T C 0.937 175.717 174.700 0.133 0.000 1.139 56 T CA -0.534 61.595 62.100 0.049 0.000 1.085 56 T CB -0.120 68.787 68.868 0.065 0.000 0.934 56 T HN 0.215 nan 8.240 nan 0.000 0.518 57 W N 2.929 124.229 121.300 0.000 0.000 2.170 57 W HA 0.386 5.412 4.660 0.610 0.000 0.342 57 W C -0.526 175.978 176.519 -0.025 0.000 1.294 57 W CA -0.418 56.934 57.345 0.012 0.000 1.246 57 W CB 0.336 29.815 29.460 0.032 0.000 1.156 57 W HN 0.022 nan 8.180 nan 0.000 0.572 58 D N 4.795 124.786 120.400 -0.681 0.000 2.505 58 D HA 0.079 5.095 4.640 0.627 0.000 0.250 58 D C 0.932 176.464 176.300 -1.279 0.000 1.164 58 D CA -0.428 53.126 54.000 -0.744 0.000 0.870 58 D CB 1.338 41.950 40.800 -0.313 0.000 1.160 58 D HN 0.584 nan 8.370 nan 0.000 0.549 59 K N 2.612 122.093 120.400 -1.531 0.000 2.280 59 K HA -0.166 4.530 4.320 0.627 0.000 0.202 59 K C 0.636 176.812 176.600 -0.707 0.000 1.047 59 K CA 1.171 56.601 56.287 -1.428 0.000 0.942 59 K CB -0.160 31.748 32.500 -0.986 0.000 0.739 59 K HN 0.415 nan 8.250 nan 0.000 0.457 60 H N 1.302 120.119 119.070 -0.422 0.000 2.428 60 H HA -0.049 4.875 4.556 0.613 0.000 0.296 60 H C 0.715 175.929 175.328 -0.190 0.000 1.062 60 H CA 1.587 57.492 56.048 -0.238 0.000 1.350 60 H CB 0.160 29.806 29.762 -0.193 0.000 1.403 60 H HN 0.661 nan 8.280 nan 0.000 0.533 61 D N -2.308 118.024 120.400 -0.114 0.000 2.538 61 D HA 0.015 5.031 4.640 0.627 0.000 0.241 61 D C 0.052 176.297 176.300 -0.092 0.000 1.297 61 D CA -0.236 53.715 54.000 -0.082 0.000 0.804 61 D CB -0.532 40.234 40.800 -0.055 0.000 1.122 61 D HN 0.060 nan 8.370 nan 0.000 0.519 62 N N 0.774 119.389 118.700 -0.141 0.000 2.725 62 N HA -0.186 4.930 4.740 0.627 0.000 0.249 62 N C -0.638 174.921 175.510 0.082 0.000 1.103 62 N CA 1.298 54.365 53.050 0.028 0.000 0.707 62 N CB -1.689 36.838 38.487 0.068 0.000 1.043 62 N HN 0.610 nan 8.380 nan 0.000 0.553 63 T N -3.209 111.347 114.554 0.004 0.000 2.849 63 T HA 0.644 5.370 4.350 0.627 0.000 0.284 63 T C 1.339 176.143 174.700 0.173 0.000 1.004 63 T CA 0.209 62.364 62.100 0.092 0.000 1.021 63 T CB 1.479 70.364 68.868 0.029 0.000 1.013 63 T HN 1.082 nan 8.240 nan 0.000 0.527 64 G N 0.212 109.139 108.800 0.211 0.000 2.601 64 G HA2 0.324 4.661 3.960 0.627 0.000 0.252 64 G HA3 0.324 4.661 3.960 0.627 0.000 0.252 64 G C 0.403 175.519 174.900 0.359 0.000 1.294 64 G CA 0.092 45.337 45.100 0.241 0.000 0.912 64 G HN 2.784 nan 8.290 nan 0.000 0.574 65 G N -2.965 106.038 108.800 0.338 0.000 2.746 65 G HA2 0.312 4.648 3.960 0.627 0.000 0.685 65 G HA3 0.312 4.648 3.960 0.627 0.000 0.685 65 G C 1.151 176.167 174.900 0.194 0.000 1.350 65 G CA 1.124 46.389 45.100 0.274 0.000 0.837 65 G HN 2.473 nan 8.290 nan 0.000 0.564 66 S N -1.057 114.721 115.700 0.131 0.000 2.453 66 S HA -0.083 4.763 4.470 0.627 0.000 0.231 66 S C 1.902 176.593 174.600 0.152 0.000 1.005 66 S CA 1.786 60.076 58.200 0.151 0.000 0.949 66 S CB -0.302 62.966 63.200 0.114 0.000 0.774 66 S HN 1.356 nan 8.310 nan 0.000 0.510 67 Y N 2.871 123.158 120.300 -0.021 0.000 2.081 67 Y HA -0.071 4.853 4.550 0.623 0.000 0.280 67 Y C 2.403 178.249 175.900 -0.090 0.000 1.163 67 Y CA 1.737 59.773 58.100 -0.107 0.000 1.135 67 Y CB -0.938 37.371 38.460 -0.253 0.000 0.970 67 Y HN 0.357 nan 8.280 nan 0.000 0.498 68 G N -1.602 107.244 108.800 0.076 0.000 2.712 68 G HA2 0.185 4.521 3.960 0.627 0.000 0.212 68 G HA3 0.185 4.521 3.960 0.627 0.000 0.212 68 G C 1.221 176.179 174.900 0.097 0.000 1.142 68 G CA 0.337 45.468 45.100 0.052 0.000 0.789 68 G HN 0.951 nan 8.290 nan 0.000 0.535 69 G N 0.292 109.185 108.800 0.156 0.000 2.221 69 G HA2 -0.301 4.036 3.960 0.627 0.000 0.265 69 G HA3 -0.301 4.036 3.960 0.627 0.000 0.265 69 G C 1.120 176.219 174.900 0.331 0.000 1.041 69 G CA 1.380 46.634 45.100 0.258 0.000 0.807 69 G HN 1.100 nan 8.290 nan 0.000 0.502 70 T N -3.352 111.401 114.554 0.331 0.000 3.118 70 T HA -0.018 4.708 4.350 0.627 0.000 0.260 70 T C 1.772 176.660 174.700 0.314 0.000 1.139 70 T CA 1.288 63.615 62.100 0.378 0.000 1.085 70 T CB -0.109 68.983 68.868 0.373 0.000 0.934 70 T HN 0.675 nan 8.240 nan 0.000 0.518 71 Y N 3.515 123.923 120.300 0.180 0.000 2.315 71 Y HA -0.190 4.731 4.550 0.619 0.000 0.288 71 Y C 2.442 178.366 175.900 0.040 0.000 1.154 71 Y CA 1.444 59.582 58.100 0.063 0.000 1.229 71 Y CB -0.315 38.035 38.460 -0.183 0.000 0.980 71 Y HN 0.295 nan 8.280 nan 0.000 0.540 72 R N -1.010 119.481 120.500 -0.016 0.000 2.285 72 R HA -0.067 4.649 4.340 0.627 0.000 0.213 72 R C -0.548 175.388 176.300 -0.607 0.000 1.068 72 R CA 0.394 56.282 56.100 -0.353 0.000 1.004 72 R CB -0.769 29.380 30.300 -0.252 0.000 0.873 72 R HN 0.197 nan 8.270 nan 0.000 0.467 73 F N 1.518 121.375 119.950 -0.155 0.000 2.397 73 F HA 0.151 5.051 4.527 0.621 0.000 0.331 73 F C 1.685 177.385 175.800 -0.167 0.000 1.090 73 F CA -0.935 56.976 58.000 -0.148 0.000 1.065 73 F CB 1.743 40.711 39.000 -0.053 0.000 1.184 73 F HN -0.201 nan 8.300 nan 0.000 0.499 74 K N 1.016 121.452 120.400 0.061 0.000 2.074 74 K HA -0.234 4.462 4.320 0.627 0.000 0.209 74 K C 1.804 178.436 176.600 0.052 0.000 1.048 74 K CA 1.853 58.143 56.287 0.005 0.000 0.926 74 K CB -0.863 31.636 32.500 -0.001 0.000 0.713 74 K HN 0.795 nan 8.250 nan 0.000 0.444 75 K N 0.854 121.290 120.400 0.062 0.000 2.063 75 K HA -0.220 4.476 4.320 0.627 0.000 0.208 75 K C 2.555 179.186 176.600 0.052 0.000 1.048 75 K CA 2.172 58.487 56.287 0.047 0.000 0.928 75 K CB -0.214 32.307 32.500 0.036 0.000 0.713 75 K HN 0.655 nan 8.250 nan 0.000 0.442 76 E N -0.681 119.560 120.200 0.068 0.000 2.086 76 E HA -0.138 4.588 4.350 0.627 0.000 0.190 76 E C 1.835 178.436 176.600 0.002 0.000 0.975 76 E CA 0.479 56.919 56.400 0.067 0.000 0.813 76 E CB -0.164 29.611 29.700 0.124 0.000 0.768 76 E HN 0.296 nan 8.360 nan 0.000 0.457 77 F N 1.924 121.657 119.950 -0.363 0.000 2.154 77 F HA -0.175 4.729 4.527 0.628 0.000 0.301 77 F C 1.376 177.051 175.800 -0.207 0.000 1.087 77 F CA 1.869 59.525 58.000 -0.574 0.000 1.274 77 F CB -0.059 38.550 39.000 -0.652 0.000 1.009 77 F HN 0.057 nan 8.300 nan 0.000 0.485 78 N N -0.585 118.125 118.700 0.016 0.000 2.270 78 N HA -0.045 5.071 4.740 0.627 0.000 0.198 78 N C -0.384 175.127 175.510 0.002 0.000 1.117 78 N CA -0.167 52.887 53.050 0.006 0.000 0.845 78 N CB -0.097 38.419 38.487 0.048 0.000 0.980 78 N HN 0.081 nan 8.380 nan 0.000 0.486 79 D N 1.560 121.966 120.400 0.009 0.000 2.531 79 D HA -0.020 4.996 4.640 0.627 0.000 0.239 79 D C -1.478 174.834 176.300 0.019 0.000 1.144 79 D CA -1.628 52.384 54.000 0.020 0.000 0.869 79 D CB 1.095 41.913 40.800 0.030 0.000 1.160 79 D HN 0.050 nan 8.370 nan 0.000 0.484 80 P HA -0.118 nan 4.420 nan 0.000 0.217 80 P C 1.122 178.452 177.300 0.050 0.000 1.148 80 P CA 1.023 64.141 63.100 0.028 0.000 0.828 80 P CB 0.215 31.931 31.700 0.027 0.000 0.783 81 S N -1.078 114.653 115.700 0.052 0.000 2.474 81 S HA -0.059 4.787 4.470 0.627 0.000 0.235 81 S C 1.296 176.003 174.600 0.178 0.000 0.997 81 S CA 0.884 59.135 58.200 0.085 0.000 0.949 81 S CB -0.692 62.501 63.200 -0.012 0.000 0.766 81 S HN 0.227 nan 8.310 nan 0.000 0.517 82 N N 1.283 120.059 118.700 0.127 0.000 2.235 82 N HA 0.302 5.418 4.740 0.627 0.000 0.209 82 N C -0.050 175.476 175.510 0.027 0.000 1.122 82 N CA -0.051 53.084 53.050 0.142 0.000 0.845 82 N CB 0.243 38.821 38.487 0.153 0.000 1.004 82 N HN 0.292 nan 8.380 nan 0.000 0.499 83 A N -0.123 122.712 122.820 0.026 0.000 2.524 83 A HA 0.462 5.158 4.320 0.627 0.000 0.250 83 A C 1.470 179.043 177.584 -0.019 0.000 1.078 83 A CA 0.843 52.874 52.037 -0.010 0.000 0.761 83 A CB -0.299 18.709 19.000 0.014 0.000 1.012 83 A HN 0.437 nan 8.150 nan 0.000 0.500 84 G N 1.227 109.997 108.800 -0.050 0.000 2.279 84 G HA2 -0.247 4.089 3.960 0.627 0.000 0.223 84 G HA3 -0.247 4.089 3.960 0.627 0.000 0.223 84 G C 0.842 175.719 174.900 -0.038 0.000 1.015 84 G CA 0.314 45.382 45.100 -0.055 0.000 0.621 84 G HN 0.763 nan 8.290 nan 0.000 0.506 85 L N 0.806 121.989 121.223 -0.066 0.000 2.465 85 L HA 0.021 4.737 4.340 0.627 0.000 0.224 85 L C 2.843 179.709 176.870 -0.006 0.000 1.145 85 L CA 1.441 56.237 54.840 -0.072 0.000 0.834 85 L CB -0.298 41.664 42.059 -0.161 0.000 0.944 85 L HN 0.303 nan 8.230 nan 0.000 0.451 86 Q N -0.025 119.730 119.800 -0.075 0.000 2.197 86 Q HA -0.198 4.518 4.340 0.627 0.000 0.207 86 Q C 1.949 178.088 176.000 0.232 0.000 0.984 86 Q CA 1.382 57.197 55.803 0.019 0.000 0.869 86 Q CB -0.269 28.438 28.738 -0.051 0.000 0.906 86 Q HN 0.461 nan 8.270 nan 0.000 0.426 87 N N -0.323 118.474 118.700 0.162 0.000 2.166 87 N HA -0.109 5.007 4.740 0.627 0.000 0.186 87 N C 1.773 177.405 175.510 0.204 0.000 1.019 87 N CA 1.495 54.663 53.050 0.198 0.000 0.856 87 N CB -0.447 38.148 38.487 0.179 0.000 0.993 87 N HN 0.421 nan 8.380 nan 0.000 0.426 88 G N 0.104 108.995 108.800 0.152 0.000 2.403 88 G HA2 -0.209 4.127 3.960 0.627 0.000 0.216 88 G HA3 -0.209 4.127 3.960 0.627 0.000 0.216 88 G C 1.391 176.417 174.900 0.210 0.000 1.154 88 G CA 0.043 45.211 45.100 0.113 0.000 0.784 88 G HN 0.258 nan 8.290 nan 0.000 0.538 89 F N 1.954 122.003 119.950 0.164 0.000 2.102 89 F HA -0.059 4.845 4.527 0.627 0.000 0.298 89 F C 2.900 178.839 175.800 0.232 0.000 1.105 89 F CA 1.984 60.164 58.000 0.299 0.000 1.239 89 F CB -0.120 39.219 39.000 0.564 0.000 0.991 89 F HN 0.039 nan 8.300 nan 0.000 0.474 90 K N 0.017 120.601 120.400 0.307 0.000 2.097 90 K HA -0.207 4.489 4.320 0.627 0.000 0.206 90 K C 1.883 178.451 176.600 -0.052 0.000 1.049 90 K CA 1.453 57.816 56.287 0.126 0.000 0.933 90 K CB -1.466 31.146 32.500 0.186 0.000 0.717 90 K HN 0.542 nan 8.250 nan 0.000 0.442 91 F N 1.174 120.975 119.950 -0.248 0.000 2.091 91 F HA -0.127 4.776 4.527 0.628 0.000 0.299 91 F C 1.802 177.416 175.800 -0.309 0.000 1.103 91 F CA 1.686 59.411 58.000 -0.458 0.000 1.228 91 F CB -0.176 38.386 39.000 -0.730 0.000 0.984 91 F HN -0.020 nan 8.300 nan 0.000 0.477 92 L N -0.007 121.189 121.223 -0.045 0.000 2.478 92 L HA -0.017 4.699 4.340 0.627 0.000 0.223 92 L C 2.739 179.463 176.870 -0.243 0.000 1.140 92 L CA 0.821 55.596 54.840 -0.108 0.000 0.842 92 L CB -1.450 40.627 42.059 0.031 0.000 0.953 92 L HN 0.345 nan 8.230 nan 0.000 0.452 93 E N 1.651 121.659 120.200 -0.321 0.000 2.049 93 E HA -0.232 4.494 4.350 0.627 0.000 0.198 93 E C -0.179 176.324 176.600 -0.161 0.000 1.007 93 E CA 1.825 58.061 56.400 -0.273 0.000 0.809 93 E CB -2.393 27.165 29.700 -0.236 0.000 0.749 93 E HN 0.412 nan 8.360 nan 0.000 0.450 94 P HA -0.046 nan 4.420 nan 0.000 0.221 94 P C 1.340 178.524 177.300 -0.193 0.000 1.150 94 P CA 0.919 63.897 63.100 -0.203 0.000 0.800 94 P CB -0.014 31.540 31.700 -0.244 0.000 0.787 95 I N 0.058 120.518 120.570 -0.183 0.000 2.202 95 I HA -0.201 4.345 4.170 0.627 0.000 0.242 95 I C 2.634 178.737 176.117 -0.024 0.000 1.091 95 I CA 1.659 62.915 61.300 -0.073 0.000 1.368 95 I CB -2.045 35.895 38.000 -0.100 0.000 1.058 95 I HN 0.119 nan 8.210 nan 0.000 0.410 96 H N 2.036 120.997 119.070 -0.182 0.000 2.387 96 H HA -0.155 4.779 4.556 0.629 0.000 0.299 96 H C 2.167 177.378 175.328 -0.194 0.000 1.099 96 H CA 3.001 58.926 56.048 -0.205 0.000 1.315 96 H CB -0.049 29.573 29.762 -0.232 0.000 1.380 96 H HN 0.223 nan 8.280 nan 0.000 0.513 97 K N 1.116 121.303 120.400 -0.356 0.000 2.097 97 K HA -0.150 4.546 4.320 0.627 0.000 0.206 97 K C 2.214 178.584 176.600 -0.385 0.000 1.049 97 K CA 1.672 57.719 56.287 -0.398 0.000 0.933 97 K CB -0.872 31.490 32.500 -0.231 0.000 0.717 97 K HN 0.767 nan 8.250 nan 0.000 0.442 98 E N -1.670 118.292 120.200 -0.397 0.000 2.152 98 E HA -0.007 4.719 4.350 0.627 0.000 0.192 98 E C -0.452 175.646 176.600 -0.836 0.000 0.983 98 E CA 0.518 56.547 56.400 -0.620 0.000 0.818 98 E CB 0.090 29.339 29.700 -0.752 0.000 0.758 98 E HN 0.576 nan 8.360 nan 0.000 0.467 99 F N 0.620 120.351 119.950 -0.365 0.000 2.449 99 F HA 0.314 5.217 4.527 0.627 0.000 0.329 99 F C -1.949 173.396 175.800 -0.758 0.000 1.245 99 F CA -2.192 55.448 58.000 -0.600 0.000 1.193 99 F CB 1.651 40.175 39.000 -0.794 0.000 1.425 99 F HN -0.012 nan 8.300 nan 0.000 0.544 100 P HA -0.135 nan 4.420 nan 0.000 0.230 100 P C 1.374 178.593 177.300 -0.134 0.000 1.158 100 P CA 1.101 64.008 63.100 -0.322 0.000 0.769 100 P CB -0.082 31.480 31.700 -0.230 0.000 0.807 101 W N -0.565 120.738 121.300 0.005 0.000 2.770 101 W HA 0.224 5.261 4.660 0.628 0.000 0.256 101 W C 0.649 177.202 176.519 0.057 0.000 1.291 101 W CA -0.479 56.880 57.345 0.023 0.000 1.396 101 W CB -1.103 28.360 29.460 0.006 0.000 1.114 101 W HN -0.156 nan 8.180 nan 0.000 0.637 102 I N 3.955 124.272 120.570 -0.422 0.000 2.474 102 I HA 0.049 4.595 4.170 0.627 0.000 0.287 102 I C 1.129 177.225 176.117 -0.034 0.000 1.048 102 I CA -0.165 61.010 61.300 -0.208 0.000 1.383 102 I CB 1.146 38.814 38.000 -0.554 0.000 1.412 102 I HN -0.115 nan 8.210 nan 0.000 0.531 103 S N 4.363 120.105 115.700 0.070 0.000 2.589 103 S HA 0.106 4.952 4.470 0.627 0.000 0.265 103 S C 1.012 175.527 174.600 -0.141 0.000 1.342 103 S CA -0.331 57.859 58.200 -0.016 0.000 1.005 103 S CB 1.486 64.675 63.200 -0.019 0.000 0.909 103 S HN 0.734 nan 8.310 nan 0.000 0.555 104 S N 1.763 117.324 115.700 -0.230 0.000 2.355 104 S HA 0.016 4.862 4.470 0.627 0.000 0.222 104 S C 2.136 176.371 174.600 -0.608 0.000 1.031 104 S CA 1.172 59.053 58.200 -0.531 0.000 0.993 104 S CB -1.158 61.792 63.200 -0.417 0.000 0.859 104 S HN 0.952 nan 8.310 nan 0.000 0.453 105 G N 1.548 110.229 108.800 -0.198 0.000 2.408 105 G HA2 -0.199 4.137 3.960 0.627 0.000 0.217 105 G HA3 -0.199 4.137 3.960 0.627 0.000 0.217 105 G C 1.007 175.958 174.900 0.085 0.000 1.150 105 G CA 0.916 46.025 45.100 0.015 0.000 0.776 105 G HN 0.361 nan 8.290 nan 0.000 0.542 106 D N -0.006 120.451 120.400 0.094 0.000 2.117 106 D HA -0.089 4.927 4.640 0.627 0.000 0.197 106 D C 2.350 178.805 176.300 0.257 0.000 0.987 106 D CA 0.470 54.693 54.000 0.371 0.000 0.829 106 D CB -0.276 40.797 40.800 0.454 0.000 0.961 106 D HN 0.226 nan 8.370 nan 0.000 0.460 107 L N -0.081 121.122 121.223 -0.033 0.000 2.027 107 L HA -0.108 4.608 4.340 0.627 0.000 0.206 107 L C 1.895 178.753 176.870 -0.021 0.000 1.074 107 L CA 1.512 56.269 54.840 -0.139 0.000 0.745 107 L CB -0.681 41.204 42.059 -0.290 0.000 0.898 107 L HN -0.105 nan 8.230 nan 0.000 0.433 108 F N -0.086 119.909 119.950 0.075 0.000 2.134 108 F HA -0.155 4.751 4.527 0.632 0.000 0.299 108 F C 2.894 178.747 175.800 0.088 0.000 1.097 108 F CA 1.189 59.231 58.000 0.070 0.000 1.264 108 F CB -1.715 37.334 39.000 0.081 0.000 1.001 108 F HN 0.324 nan 8.300 nan 0.000 0.479 109 S N 0.138 116.040 115.700 0.336 0.000 2.387 109 S HA -0.135 4.711 4.470 0.627 0.000 0.226 109 S C 1.990 176.725 174.600 0.226 0.000 1.026 109 S CA 0.887 59.278 58.200 0.319 0.000 0.972 109 S CB -1.023 62.428 63.200 0.419 0.000 0.814 109 S HN 0.266 nan 8.310 nan 0.000 0.477 110 L N 2.847 124.094 121.223 0.040 0.000 2.141 110 L HA 0.227 4.943 4.340 0.627 0.000 0.209 110 L C 2.368 179.123 176.870 -0.192 0.000 1.094 110 L CA 1.687 56.270 54.840 -0.428 0.000 0.763 110 L CB -1.402 40.203 42.059 -0.757 0.000 0.908 110 L HN 0.390 nan 8.230 nan 0.000 0.437 111 G N -0.952 107.817 108.800 -0.053 0.000 2.442 111 G HA2 -0.231 4.105 3.960 0.627 0.000 0.219 111 G HA3 -0.231 4.105 3.960 0.627 0.000 0.219 111 G C 1.500 176.417 174.900 0.027 0.000 1.141 111 G CA 0.607 45.696 45.100 -0.019 0.000 0.763 111 G HN 0.575 nan 8.290 nan 0.000 0.554 112 G N 0.260 109.146 108.800 0.143 0.000 2.402 112 G HA2 -0.093 4.243 3.960 0.627 0.000 0.216 112 G HA3 -0.093 4.243 3.960 0.627 0.000 0.216 112 G C 1.775 176.860 174.900 0.309 0.000 1.162 112 G CA 1.077 46.346 45.100 0.282 0.000 0.777 112 G HN 0.304 nan 8.290 nan 0.000 0.539 113 V N 1.188 121.276 119.914 0.290 0.000 2.287 113 V HA -0.204 4.292 4.120 0.627 0.000 0.248 113 V C 3.188 179.378 176.094 0.160 0.000 1.053 113 V CA 2.426 64.894 62.300 0.280 0.000 1.027 113 V CB -0.930 31.042 31.823 0.249 0.000 0.646 113 V HN 0.397 nan 8.190 nan 0.000 0.447 114 T N 0.304 114.859 114.554 0.002 0.000 2.746 114 T HA -0.160 4.566 4.350 0.627 0.000 0.267 114 T C 2.061 176.665 174.700 -0.160 0.000 1.039 114 T CA 1.596 63.545 62.100 -0.251 0.000 1.142 114 T CB -0.458 68.044 68.868 -0.611 0.000 0.866 114 T HN 0.576 nan 8.240 nan 0.000 0.444 115 A N 1.084 123.849 122.820 -0.091 0.000 1.877 115 A HA -0.063 4.633 4.320 0.627 0.000 0.216 115 A C 2.609 180.166 177.584 -0.046 0.000 1.186 115 A CA 1.474 53.472 52.037 -0.064 0.000 0.620 115 A CB -1.123 17.853 19.000 -0.039 0.000 0.822 115 A HN 0.340 nan 8.150 nan 0.000 0.443 116 V N 0.124 120.000 119.914 -0.064 0.000 2.287 116 V HA -0.343 4.153 4.120 0.627 0.000 0.248 116 V C 2.688 178.655 176.094 -0.211 0.000 1.053 116 V CA 2.375 64.537 62.300 -0.230 0.000 1.027 116 V CB -0.936 30.651 31.823 -0.393 0.000 0.646 116 V HN 0.650 nan 8.190 nan 0.000 0.447 117 Q N -0.821 118.941 119.800 -0.064 0.000 2.119 117 Q HA -0.170 4.546 4.340 0.627 0.000 0.201 117 Q C 2.277 178.311 176.000 0.056 0.000 0.972 117 Q CA 1.142 56.956 55.803 0.018 0.000 0.847 117 Q CB -0.157 28.703 28.738 0.202 0.000 0.903 117 Q HN 0.593 nan 8.270 nan 0.000 0.433 118 E N 0.397 120.624 120.200 0.045 0.000 2.274 118 E HA -0.050 4.677 4.350 0.627 0.000 0.194 118 E C 1.417 178.046 176.600 0.047 0.000 0.996 118 E CA 0.727 57.155 56.400 0.047 0.000 0.840 118 E CB 0.040 29.732 29.700 -0.012 0.000 0.772 118 E HN 0.438 nan 8.360 nan 0.000 0.491 119 M N 0.146 119.767 119.600 0.034 0.000 2.639 119 M HA 0.014 4.870 4.480 0.627 0.000 0.220 119 M C -0.252 176.110 176.300 0.105 0.000 1.155 119 M CA 0.387 55.730 55.300 0.072 0.000 1.003 119 M CB -0.034 32.619 32.600 0.088 0.000 1.725 119 M HN -0.041 nan 8.290 nan 0.000 0.489 120 Q N -1.313 118.536 119.800 0.082 0.000 2.493 120 Q HA -0.125 4.591 4.340 0.627 0.000 0.260 120 Q C 0.464 176.551 176.000 0.146 0.000 0.905 120 Q CA 0.232 56.113 55.803 0.129 0.000 1.140 120 Q CB -2.260 26.576 28.738 0.164 0.000 1.435 120 Q HN 0.743 nan 8.270 nan 0.000 0.581 121 G N 1.154 109.884 108.800 -0.118 0.000 2.588 121 G HA2 0.496 4.832 3.960 0.627 0.000 0.278 121 G HA3 0.496 4.832 3.960 0.627 0.000 0.278 121 G C -2.131 172.393 174.900 -0.626 0.000 1.307 121 G CA -0.734 43.949 45.100 -0.696 0.000 1.016 121 G HN 0.043 nan 8.290 nan 0.000 0.503 122 P HA 0.169 nan 4.420 nan 0.000 0.272 122 P C -0.589 176.576 177.300 -0.225 0.000 1.230 122 P CA -0.442 62.389 63.100 -0.449 0.000 0.788 122 P CB 0.706 32.101 31.700 -0.509 0.000 0.949 123 K N 1.754 122.119 120.400 -0.058 0.000 2.451 123 K HA 0.212 4.908 4.320 0.627 0.000 0.280 123 K C 0.194 176.795 176.600 0.001 0.000 1.020 123 K CA 0.070 56.355 56.287 -0.004 0.000 1.008 123 K CB -0.016 32.496 32.500 0.019 0.000 0.917 123 K HN 0.407 nan 8.250 nan 0.000 0.478 124 I N 5.507 126.116 120.570 0.065 0.000 2.390 124 I HA 0.227 4.773 4.170 0.627 0.000 0.283 124 I C -2.278 173.922 176.117 0.138 0.000 1.016 124 I CA -2.836 58.532 61.300 0.113 0.000 1.151 124 I CB 1.014 39.151 38.000 0.228 0.000 1.293 124 I HN 0.130 nan 8.210 nan 0.000 0.458 125 P HA 0.020 nan 4.420 nan 0.000 0.266 125 P C -1.022 176.344 177.300 0.109 0.000 1.195 125 P CA 0.238 63.353 63.100 0.025 0.000 0.768 125 P CB 0.521 32.181 31.700 -0.066 0.000 0.838 126 W N 4.081 125.315 121.300 -0.109 0.000 2.998 126 W HA 0.455 5.489 4.660 0.623 0.000 0.335 126 W C -1.075 175.330 176.519 -0.190 0.000 1.110 126 W CA -0.644 56.672 57.345 -0.047 0.000 1.230 126 W CB 1.686 31.265 29.460 0.198 0.000 1.405 126 W HN 0.205 nan 8.180 nan 0.000 0.493 127 R N 4.561 124.437 120.500 -1.039 0.000 2.514 127 R HA 0.569 5.285 4.340 0.627 0.000 0.301 127 R C -0.013 175.354 176.300 -1.554 0.000 0.962 127 R CA -0.734 54.687 56.100 -1.133 0.000 0.882 127 R CB 1.211 30.925 30.300 -0.978 0.000 1.143 127 R HN 0.668 nan 8.270 nan 0.000 0.452 128 C N -0.408 118.194 119.300 -1.164 0.000 2.396 128 C HA 0.875 5.711 4.460 0.627 0.000 0.359 128 C C 1.361 176.211 174.990 -0.233 0.000 1.307 128 C CA 0.537 59.084 59.018 -0.785 0.000 2.392 128 C CB 0.461 27.883 27.740 -0.529 0.000 2.245 128 C HN 1.051 nan 8.230 nan 0.000 0.615 129 G N 0.602 109.370 108.800 -0.053 0.000 2.205 129 G HA2 -0.110 4.226 3.960 0.627 0.000 0.180 129 G HA3 -0.110 4.226 3.960 0.627 0.000 0.180 129 G C 0.006 174.851 174.900 -0.091 0.000 1.004 129 G CA -0.281 44.827 45.100 0.013 0.000 0.670 129 G HN 0.973 nan 8.290 nan 0.000 0.496 130 R N -0.103 120.293 120.500 -0.173 0.000 2.623 130 R HA 0.444 5.160 4.340 0.627 0.000 0.271 130 R C -0.115 175.858 176.300 -0.546 0.000 1.043 130 R CA 0.265 56.074 56.100 -0.485 0.000 1.083 130 R CB 1.055 31.187 30.300 -0.279 0.000 0.974 130 R HN 0.099 nan 8.270 nan 0.000 0.436 131 V N 2.829 122.120 119.914 -1.039 0.000 2.531 131 V HA 0.091 4.587 4.120 0.627 0.000 0.301 131 V C -0.578 175.298 176.094 -0.363 0.000 1.034 131 V CA -1.018 60.987 62.300 -0.491 0.000 0.865 131 V CB 1.924 33.597 31.823 -0.250 0.000 0.995 131 V HN 0.677 nan 8.190 nan 0.000 0.424 132 D N 3.221 123.536 120.400 -0.142 0.000 2.493 132 D HA 0.319 5.335 4.640 0.627 0.000 0.240 132 D C 0.563 176.891 176.300 0.048 0.000 1.142 132 D CA 0.584 54.563 54.000 -0.035 0.000 0.872 132 D CB 0.956 41.758 40.800 0.003 0.000 1.173 132 D HN 0.803 nan 8.370 nan 0.000 0.467 133 T N -0.615 114.013 114.554 0.122 0.000 2.942 133 T HA 0.724 5.450 4.350 0.627 0.000 0.289 133 T C -2.672 172.171 174.700 0.239 0.000 1.044 133 T CA -2.116 60.084 62.100 0.168 0.000 1.023 133 T CB 1.890 70.858 68.868 0.166 0.000 1.123 133 T HN -0.053 nan 8.240 nan 0.000 0.512 134 P HA 0.304 nan 4.420 nan 0.000 0.274 134 P C 0.755 177.926 177.300 -0.216 0.000 1.256 134 P CA -0.541 62.596 63.100 0.063 0.000 0.795 134 P CB 0.515 32.221 31.700 0.010 0.000 1.038 135 E N 0.603 120.375 120.200 -0.714 0.000 2.160 135 E HA -0.249 4.478 4.350 0.627 0.000 0.195 135 E C 0.774 177.037 176.600 -0.561 0.000 0.991 135 E CA 1.495 57.054 56.400 -1.401 0.000 0.810 135 E CB -0.226 28.740 29.700 -1.224 0.000 0.742 135 E HN 0.454 nan 8.360 nan 0.000 0.466 136 D N -0.767 119.461 120.400 -0.287 0.000 2.363 136 D HA -0.106 4.911 4.640 0.627 0.000 0.226 136 D C 1.458 177.718 176.300 -0.067 0.000 1.020 136 D CA 1.107 55.020 54.000 -0.145 0.000 0.892 136 D CB -0.378 40.367 40.800 -0.091 0.000 0.900 136 D HN 0.204 nan 8.370 nan 0.000 0.531 137 T N -3.891 110.637 114.554 -0.043 0.000 3.107 137 T HA 0.059 4.786 4.350 0.627 0.000 0.249 137 T C 0.743 175.489 174.700 0.077 0.000 1.096 137 T CA -0.334 61.796 62.100 0.049 0.000 1.012 137 T CB -0.692 68.243 68.868 0.113 0.000 0.977 137 T HN -0.088 nan 8.240 nan 0.000 0.527 138 T N 5.767 120.343 114.554 0.036 0.000 2.853 138 T HA 0.280 5.006 4.350 0.627 0.000 0.298 138 T C -2.317 172.427 174.700 0.073 0.000 0.978 138 T CA -0.814 61.343 62.100 0.095 0.000 1.152 138 T CB 0.801 69.714 68.868 0.076 0.000 0.914 138 T HN 0.321 nan 8.240 nan 0.000 0.539 139 P HA 0.246 nan 4.420 nan 0.000 0.275 139 P C -0.434 176.896 177.300 0.050 0.000 1.228 139 P CA -0.597 62.544 63.100 0.067 0.000 0.786 139 P CB 0.704 32.452 31.700 0.080 0.000 0.927 140 D N 1.087 121.506 120.400 0.032 0.000 2.400 140 D HA 0.057 5.073 4.640 0.627 0.000 0.238 140 D C 0.546 176.862 176.300 0.027 0.000 1.157 140 D CA 0.365 54.380 54.000 0.024 0.000 0.889 140 D CB 0.013 40.822 40.800 0.016 0.000 1.199 140 D HN 0.332 nan 8.370 nan 0.000 0.436 141 N N -0.182 118.533 118.700 0.024 0.000 2.374 141 N HA 0.262 5.378 4.740 0.627 0.000 0.241 141 N C 1.014 176.538 175.510 0.023 0.000 1.262 141 N CA 0.429 53.491 53.050 0.021 0.000 0.880 141 N CB 0.487 38.986 38.487 0.021 0.000 1.105 141 N HN 0.575 nan 8.380 nan 0.000 0.438 142 G N 0.325 109.139 108.800 0.023 0.000 2.168 142 G HA2 -0.225 4.111 3.960 0.627 0.000 0.197 142 G HA3 -0.225 4.111 3.960 0.627 0.000 0.197 142 G C 0.692 175.633 174.900 0.068 0.000 0.997 142 G CA -0.362 44.763 45.100 0.042 0.000 0.658 142 G HN 0.587 nan 8.290 nan 0.000 0.513 143 R N -0.678 119.853 120.500 0.051 0.000 2.290 143 R HA 0.389 5.105 4.340 0.627 0.000 0.197 143 R C 1.000 177.403 176.300 0.172 0.000 0.913 143 R CA 0.056 56.208 56.100 0.087 0.000 1.040 143 R CB 0.252 30.568 30.300 0.028 0.000 0.992 143 R HN 0.392 nan 8.270 nan 0.000 0.500 144 L N 2.228 123.469 121.223 0.030 0.000 2.399 144 L HA 0.356 5.073 4.340 0.627 0.000 0.265 144 L C -1.995 174.804 176.870 -0.119 0.000 1.089 144 L CA -2.244 52.544 54.840 -0.087 0.000 0.802 144 L CB 0.696 42.483 42.059 -0.454 0.000 1.180 144 L HN -0.138 nan 8.230 nan 0.000 0.454 145 P HA 0.161 nan 4.420 nan 0.000 0.277 145 P C -1.443 175.810 177.300 -0.079 0.000 1.240 145 P CA -0.573 62.192 63.100 -0.558 0.000 0.798 145 P CB 0.835 31.894 31.700 -1.067 0.000 0.979 146 D N 0.551 120.968 120.400 0.029 0.000 2.304 146 D HA 0.268 5.284 4.640 0.627 0.000 0.247 146 D C 0.984 177.271 176.300 -0.021 0.000 1.089 146 D CA -0.278 53.702 54.000 -0.034 0.000 0.910 146 D CB 1.092 41.770 40.800 -0.203 0.000 1.199 146 D HN 0.339 nan 8.370 nan 0.000 0.426 147 A N 1.407 124.237 122.820 0.017 0.000 2.220 147 A HA -0.041 4.655 4.320 0.627 0.000 0.211 147 A C 0.783 178.361 177.584 -0.011 0.000 1.176 147 A CA 0.108 52.133 52.037 -0.019 0.000 0.834 147 A CB 0.081 18.968 19.000 -0.188 0.000 0.868 147 A HN 0.502 nan 8.150 nan 0.000 0.488 148 D N -0.122 120.289 120.400 0.019 0.000 2.706 148 D HA 0.176 5.192 4.640 0.627 0.000 0.236 148 D C 0.034 176.321 176.300 -0.022 0.000 1.231 148 D CA 0.001 54.035 54.000 0.057 0.000 0.828 148 D CB 0.161 41.017 40.800 0.093 0.000 1.015 148 D HN 0.028 nan 8.370 nan 0.000 0.484 149 K N 0.400 120.770 120.400 -0.051 0.000 2.349 149 K HA 0.371 5.067 4.320 0.627 0.000 0.243 149 K C -0.127 176.539 176.600 0.109 0.000 1.058 149 K CA -0.574 55.665 56.287 -0.080 0.000 0.871 149 K CB 1.451 33.660 32.500 -0.485 0.000 1.337 149 K HN 0.159 nan 8.250 nan 0.000 0.469 150 D N -1.461 119.046 120.400 0.179 0.000 2.592 150 D HA 0.392 5.408 4.640 0.627 0.000 0.259 150 D C 0.750 177.227 176.300 0.294 0.000 1.144 150 D CA -0.599 53.534 54.000 0.222 0.000 1.080 150 D CB 0.295 41.205 40.800 0.184 0.000 1.225 150 D HN 0.334 nan 8.370 nan 0.000 0.619 151 A N -0.349 122.632 122.820 0.269 0.000 1.933 151 A HA 0.061 4.757 4.320 0.627 0.000 0.218 151 A C 2.053 179.829 177.584 0.321 0.000 1.175 151 A CA 2.105 54.352 52.037 0.349 0.000 0.628 151 A CB -1.575 17.604 19.000 0.298 0.000 0.814 151 A HN 0.663 nan 8.150 nan 0.000 0.444 152 G N -1.785 107.152 108.800 0.228 0.000 2.408 152 G HA2 -0.248 4.088 3.960 0.627 0.000 0.217 152 G HA3 -0.248 4.088 3.960 0.627 0.000 0.217 152 G C 1.510 176.554 174.900 0.240 0.000 1.150 152 G CA 1.185 46.397 45.100 0.187 0.000 0.776 152 G HN 0.626 nan 8.290 nan 0.000 0.542 153 Y N 1.197 121.603 120.300 0.177 0.000 2.097 153 Y HA -0.182 4.736 4.550 0.613 0.000 0.282 153 Y C 2.822 178.883 175.900 0.268 0.000 1.152 153 Y CA 1.960 60.174 58.100 0.190 0.000 1.136 153 Y CB -0.345 38.206 38.460 0.151 0.000 0.975 153 Y HN 0.032 nan 8.280 nan 0.000 0.498 154 V N 1.261 121.374 119.914 0.331 0.000 2.287 154 V HA -0.350 4.146 4.120 0.627 0.000 0.248 154 V C 2.552 178.905 176.094 0.432 0.000 1.053 154 V CA 2.409 64.926 62.300 0.362 0.000 1.027 154 V CB -0.829 31.249 31.823 0.424 0.000 0.646 154 V HN 0.419 nan 8.190 nan 0.000 0.447 155 R N -0.277 120.463 120.500 0.399 0.000 2.073 155 R HA -0.173 4.543 4.340 0.627 0.000 0.234 155 R C 2.379 178.819 176.300 0.235 0.000 1.134 155 R CA 2.220 58.529 56.100 0.349 0.000 0.952 155 R CB -0.550 29.873 30.300 0.205 0.000 0.850 155 R HN 0.529 nan 8.270 nan 0.000 0.433 156 T N 0.782 115.421 114.554 0.143 0.000 2.708 156 T HA -0.162 4.564 4.350 0.627 0.000 0.266 156 T C 1.328 176.044 174.700 0.027 0.000 1.037 156 T CA 1.482 63.625 62.100 0.071 0.000 1.146 156 T CB -0.416 68.481 68.868 0.048 0.000 0.865 156 T HN 0.293 nan 8.240 nan 0.000 0.435 157 F N 1.265 121.092 119.950 -0.206 0.000 2.065 157 F HA -0.149 4.316 4.527 -0.103 0.000 0.298 157 F C 1.666 177.373 175.800 -0.155 0.000 1.112 157 F CA 1.389 59.202 58.000 -0.312 0.000 1.212 157 F CB -0.531 38.116 39.000 -0.589 0.000 0.975 157 F HN 0.108 nan 8.300 nan 0.000 0.476 158 F N 0.754 120.761 119.950 0.095 0.000 2.502 158 F HA -0.076 4.901 4.527 0.751 0.000 0.298 158 F C 2.343 178.138 175.800 -0.009 0.000 1.111 158 F CA 0.965 59.004 58.000 0.065 0.000 1.445 158 F CB -0.745 38.376 39.000 0.201 0.000 1.081 158 F HN 0.093 nan 8.300 nan 0.000 0.558 159 Q N -0.317 119.554 119.800 0.119 0.000 2.234 159 Q HA -0.222 4.494 4.340 0.627 0.000 0.206 159 Q C 2.297 178.271 176.000 -0.044 0.000 0.980 159 Q CA 1.129 56.965 55.803 0.055 0.000 0.869 159 Q CB -0.237 28.529 28.738 0.046 0.000 0.912 159 Q HN 0.353 nan 8.270 nan 0.000 0.436 160 R N 0.531 120.937 120.500 -0.157 0.000 2.148 160 R HA -0.058 4.658 4.340 0.627 0.000 0.227 160 R C 1.271 177.427 176.300 -0.240 0.000 1.103 160 R CA 0.741 56.690 56.100 -0.251 0.000 0.983 160 R CB 0.110 30.206 30.300 -0.341 0.000 0.874 160 R HN 0.258 nan 8.270 nan 0.000 0.451 161 L N 0.783 121.983 121.223 -0.040 0.000 2.653 161 L HA 0.096 4.813 4.340 0.627 0.000 0.231 161 L C 0.176 177.290 176.870 0.406 0.000 1.153 161 L CA -0.213 54.814 54.840 0.311 0.000 0.933 161 L CB -0.185 42.094 42.059 0.367 0.000 1.175 161 L HN 0.232 nan 8.230 nan 0.000 0.473 162 N N 1.056 119.889 118.700 0.222 0.000 2.740 162 N HA -0.193 4.923 4.740 0.627 0.000 0.248 162 N C -0.485 175.135 175.510 0.184 0.000 1.062 162 N CA 0.760 53.927 53.050 0.194 0.000 0.704 162 N CB -0.379 38.269 38.487 0.268 0.000 0.968 162 N HN 0.114 nan 8.380 nan 0.000 0.547 163 M N 0.563 120.288 119.600 0.208 0.000 2.364 163 M HA 0.338 5.195 4.480 0.627 0.000 0.334 163 M C 0.732 177.115 176.300 0.138 0.000 1.107 163 M CA -0.717 54.683 55.300 0.166 0.000 0.988 163 M CB 1.442 34.158 32.600 0.193 0.000 1.673 163 M HN 0.337 nan 8.290 nan 0.000 0.441 164 N N 1.081 119.838 118.700 0.094 0.000 2.538 164 N HA 0.241 5.357 4.740 0.627 0.000 0.292 164 N C 0.106 175.684 175.510 0.114 0.000 1.262 164 N CA -0.346 52.762 53.050 0.097 0.000 0.976 164 N CB 0.402 38.933 38.487 0.073 0.000 1.161 164 N HN 0.358 nan 8.380 nan 0.000 0.598 165 D N -0.342 120.143 120.400 0.142 0.000 2.104 165 D HA -0.099 4.917 4.640 0.627 0.000 0.194 165 D C 1.747 178.164 176.300 0.196 0.000 0.994 165 D CA 1.425 55.576 54.000 0.253 0.000 0.830 165 D CB -0.087 40.824 40.800 0.184 0.000 0.959 165 D HN 0.495 nan 8.370 nan 0.000 0.452 166 R N 0.490 121.068 120.500 0.131 0.000 2.081 166 R HA -0.081 4.635 4.340 0.627 0.000 0.235 166 R C 2.225 178.619 176.300 0.157 0.000 1.131 166 R CA 1.007 57.192 56.100 0.142 0.000 0.960 166 R CB -0.156 30.212 30.300 0.115 0.000 0.856 166 R HN 0.345 nan 8.270 nan 0.000 0.436 167 E N 0.130 120.378 120.200 0.080 0.000 2.072 167 E HA -0.137 4.590 4.350 0.627 0.000 0.191 167 E C 2.067 178.605 176.600 -0.103 0.000 0.985 167 E CA 1.186 57.594 56.400 0.014 0.000 0.801 167 E CB 0.024 29.725 29.700 0.001 0.000 0.750 167 E HN 0.071 nan 8.360 nan 0.000 0.452 168 V N 0.883 120.684 119.914 -0.189 0.000 2.255 168 V HA -0.247 4.250 4.120 0.627 0.000 0.247 168 V C 2.309 178.225 176.094 -0.297 0.000 1.051 168 V CA 1.466 63.477 62.300 -0.482 0.000 1.018 168 V CB -0.377 31.186 31.823 -0.434 0.000 0.641 168 V HN 0.145 nan 8.190 nan 0.000 0.445 169 V N 0.108 119.977 119.914 -0.074 0.000 2.427 169 V HA -0.211 4.285 4.120 0.627 0.000 0.248 169 V C 2.645 178.942 176.094 0.339 0.000 1.051 169 V CA 1.823 64.181 62.300 0.096 0.000 1.048 169 V CB -1.045 30.885 31.823 0.179 0.000 0.666 169 V HN 0.555 nan 8.190 nan 0.000 0.456 170 A N -0.123 122.917 122.820 0.367 0.000 1.877 170 A HA -0.149 4.547 4.320 0.627 0.000 0.216 170 A C 2.214 180.046 177.584 0.414 0.000 1.186 170 A CA 1.717 53.986 52.037 0.387 0.000 0.620 170 A CB -0.566 18.558 19.000 0.208 0.000 0.822 170 A HN 0.476 nan 8.150 nan 0.000 0.443 171 L N -1.814 119.464 121.223 0.093 0.000 2.079 171 L HA -0.209 4.508 4.340 0.627 0.000 0.210 171 L C 2.705 179.507 176.870 -0.113 0.000 1.081 171 L CA 1.680 56.514 54.840 -0.009 0.000 0.752 171 L CB -0.366 41.535 42.059 -0.264 0.000 0.896 171 L HN 0.397 nan 8.230 nan 0.000 0.433 172 M N -0.071 119.344 119.600 -0.308 0.000 2.446 172 M HA -0.063 4.794 4.480 0.627 0.000 0.263 172 M C 1.890 177.520 176.300 -1.117 0.000 1.066 172 M CA 1.132 56.014 55.300 -0.697 0.000 1.087 172 M CB -0.554 31.712 32.600 -0.556 0.000 1.406 172 M HN 0.165 nan 8.290 nan 0.000 0.459 173 G N -0.962 107.467 108.800 -0.618 0.000 2.498 173 G HA2 -0.081 4.255 3.960 0.627 0.000 0.219 173 G HA3 -0.081 4.255 3.960 0.627 0.000 0.219 173 G C 1.502 175.991 174.900 -0.685 0.000 1.119 173 G CA 0.712 45.324 45.100 -0.814 0.000 0.766 173 G HN 0.599 nan 8.290 nan 0.000 0.552 174 A N 0.060 122.596 122.820 -0.472 0.000 2.125 174 A HA -0.063 4.634 4.320 0.627 0.000 0.219 174 A C 1.783 179.183 177.584 -0.307 0.000 1.156 174 A CA 1.078 52.886 52.037 -0.382 0.000 0.671 174 A CB -0.677 18.258 19.000 -0.109 0.000 0.794 174 A HN 0.624 nan 8.150 nan 0.000 0.459 175 H N -1.130 117.578 119.070 -0.603 0.000 2.556 175 H HA 0.194 5.124 4.556 0.622 0.000 0.268 175 H C 2.087 177.267 175.328 -0.247 0.000 0.996 175 H CA 0.048 55.846 56.048 -0.416 0.000 1.157 175 H CB 0.182 29.657 29.762 -0.480 0.000 1.355 175 H HN 0.598 nan 8.280 nan 0.000 0.597 176 A N 0.760 123.454 122.820 -0.210 0.000 2.119 176 A HA 0.008 4.704 4.320 0.627 0.000 0.217 176 A C 0.963 178.452 177.584 -0.158 0.000 1.153 176 A CA 0.350 52.288 52.037 -0.165 0.000 0.692 176 A CB -0.117 18.727 19.000 -0.260 0.000 0.799 176 A HN 0.202 nan 8.150 nan 0.000 0.458 177 L N -1.113 120.020 121.223 -0.150 0.000 2.375 177 L HA 0.552 5.268 4.340 0.627 0.000 0.271 177 L C 1.388 178.229 176.870 -0.048 0.000 1.107 177 L CA 0.166 54.954 54.840 -0.087 0.000 0.806 177 L CB 0.639 42.663 42.059 -0.057 0.000 1.146 177 L HN 0.557 nan 8.230 nan 0.000 0.447 178 G N 2.352 111.134 108.800 -0.030 0.000 2.547 178 G HA2 -0.258 4.078 3.960 0.627 0.000 0.271 178 G HA3 -0.258 4.078 3.960 0.627 0.000 0.271 178 G C -0.602 174.254 174.900 -0.073 0.000 1.209 178 G CA 0.441 45.530 45.100 -0.018 0.000 0.959 178 G HN 0.998 nan 8.290 nan 0.000 0.563 179 K N -1.770 118.556 120.400 -0.123 0.000 2.607 179 K HA 0.651 5.347 4.320 0.627 0.000 0.287 179 K C -0.390 176.008 176.600 -0.338 0.000 0.996 179 K CA -0.232 55.911 56.287 -0.239 0.000 0.876 179 K CB 1.055 33.373 32.500 -0.305 0.000 1.496 179 K HN 1.318 nan 8.250 nan 0.000 0.415 180 T N -0.619 113.777 114.554 -0.263 0.000 2.909 180 T HA 0.384 5.110 4.350 0.627 0.000 0.289 180 T C -0.641 173.881 174.700 -0.296 0.000 1.005 180 T CA -0.384 61.619 62.100 -0.161 0.000 1.084 180 T CB 0.300 69.172 68.868 0.005 0.000 0.975 180 T HN 0.604 nan 8.240 nan 0.000 0.509 181 H N 1.664 120.758 119.070 0.040 0.000 2.589 181 H HA 0.416 5.347 4.556 0.624 0.000 0.335 181 H C 0.629 175.974 175.328 0.028 0.000 1.019 181 H CA -0.938 55.121 56.048 0.019 0.000 1.213 181 H CB 1.530 31.292 29.762 -0.001 0.000 1.472 181 H HN 0.447 nan 8.280 nan 0.000 0.508 182 L N 3.001 124.287 121.223 0.104 0.000 2.043 182 L HA -0.216 4.501 4.340 0.627 0.000 0.212 182 L C 2.366 179.260 176.870 0.040 0.000 1.075 182 L CA 2.437 57.303 54.840 0.045 0.000 0.752 182 L CB -0.595 41.471 42.059 0.011 0.000 0.891 182 L HN 0.802 nan 8.230 nan 0.000 0.432 183 K N -1.242 119.192 120.400 0.056 0.000 2.211 183 K HA -0.095 4.601 4.320 0.627 0.000 0.203 183 K C 1.802 178.424 176.600 0.036 0.000 1.050 183 K CA 1.609 57.916 56.287 0.033 0.000 0.945 183 K CB -0.901 31.613 32.500 0.024 0.000 0.732 183 K HN 0.530 nan 8.250 nan 0.000 0.451 184 N N -0.153 118.588 118.700 0.068 0.000 2.305 184 N HA -0.062 5.054 4.740 0.627 0.000 0.179 184 N C 1.752 177.312 175.510 0.084 0.000 1.019 184 N CA 2.015 55.103 53.050 0.064 0.000 0.869 184 N CB 0.557 39.091 38.487 0.078 0.000 1.000 184 N HN 0.586 nan 8.380 nan 0.000 0.431 185 S N -2.467 113.301 115.700 0.114 0.000 2.728 185 S HA 0.358 5.204 4.470 0.627 0.000 0.257 185 S C 1.177 175.823 174.600 0.076 0.000 1.060 185 S CA 0.420 58.715 58.200 0.158 0.000 1.126 185 S CB 0.844 64.204 63.200 0.268 0.000 1.099 185 S HN 0.327 nan 8.310 nan 0.000 0.617 186 G N 0.568 109.346 108.800 -0.038 0.000 2.143 186 G HA2 -0.246 4.090 3.960 0.627 0.000 0.248 186 G HA3 -0.246 4.090 3.960 0.627 0.000 0.248 186 G C -0.303 174.276 174.900 -0.535 0.000 0.991 186 G CA 0.537 45.485 45.100 -0.253 0.000 0.689 186 G HN 0.593 nan 8.290 nan 0.000 0.522 187 Y N -0.774 119.533 120.300 0.013 0.000 2.499 187 Y HA 0.700 5.625 4.550 0.625 0.000 0.347 187 Y C 0.097 175.991 175.900 -0.009 0.000 0.987 187 Y CA -1.264 56.836 58.100 0.000 0.000 1.044 187 Y CB 2.226 40.686 38.460 -0.000 0.000 1.245 187 Y HN 0.145 nan 8.280 nan 0.000 0.461 188 E N 0.988 121.269 120.200 0.134 0.000 2.263 188 E HA 0.713 5.439 4.350 0.627 0.000 0.268 188 E C -0.604 176.021 176.600 0.042 0.000 0.884 188 E CA -0.340 56.090 56.400 0.050 0.000 0.766 188 E CB 1.709 31.424 29.700 0.024 0.000 1.196 188 E HN 0.911 nan 8.360 nan 0.000 0.416 189 G N 3.701 112.493 108.800 -0.013 0.000 2.334 189 G HA2 0.121 4.457 3.960 0.627 0.000 0.566 189 G HA3 0.121 4.457 3.960 0.627 0.000 0.566 189 G C -3.080 171.810 174.900 -0.018 0.000 1.413 189 G CA -0.559 44.545 45.100 0.007 0.000 0.993 189 G HN 0.466 nan 8.290 nan 0.000 0.642 190 P HA 0.376 nan 4.420 nan 0.000 0.281 190 P C 0.941 178.274 177.300 0.055 0.000 1.249 190 P CA 0.445 63.547 63.100 0.003 0.000 0.810 190 P CB 1.566 33.283 31.700 0.027 0.000 1.008 191 G N 0.648 109.437 108.800 -0.020 0.000 2.623 191 G HA2 0.338 4.674 3.960 0.627 0.000 0.214 191 G HA3 0.338 4.674 3.960 0.627 0.000 0.214 191 G C 0.623 175.394 174.900 -0.215 0.000 1.138 191 G CA 0.432 45.534 45.100 0.004 0.000 0.794 191 G HN 0.799 nan 8.290 nan 0.000 0.535 192 G N -2.314 106.233 108.800 -0.421 0.000 2.663 192 G HA2 0.531 4.867 3.960 0.627 0.000 0.299 192 G HA3 0.531 4.867 3.960 0.627 0.000 0.299 192 G C 0.406 174.949 174.900 -0.594 0.000 1.372 192 G CA 0.327 44.922 45.100 -0.842 0.000 0.781 192 G HN 0.401 nan 8.290 nan 0.000 0.491 193 A N -1.001 121.564 122.820 -0.425 0.000 1.984 193 A HA 0.606 5.302 4.320 0.627 0.000 0.214 193 A C 1.623 179.189 177.584 -0.031 0.000 1.173 193 A CA 1.732 53.744 52.037 -0.041 0.000 0.673 193 A CB -0.205 18.852 19.000 0.094 0.000 0.830 193 A HN 1.824 nan 8.150 nan 0.000 0.453 194 A N 0.475 123.254 122.820 -0.068 0.000 2.880 194 A HA 0.372 5.068 4.320 0.627 0.000 0.328 194 A C 0.561 178.119 177.584 -0.044 0.000 1.440 194 A CA -0.501 51.518 52.037 -0.031 0.000 1.068 194 A CB -0.695 18.297 19.000 -0.014 0.000 1.163 194 A HN 0.510 nan 8.150 nan 0.000 0.510 195 N N 1.367 120.050 118.700 -0.029 0.000 2.289 195 N HA -0.155 4.962 4.740 0.627 0.000 0.184 195 N C 0.459 175.964 175.510 -0.009 0.000 1.016 195 N CA 1.439 54.472 53.050 -0.029 0.000 0.872 195 N CB 0.155 38.637 38.487 -0.010 0.000 0.973 195 N HN 0.831 nan 8.380 nan 0.000 0.433 196 N N -0.738 117.972 118.700 0.016 0.000 2.377 196 N HA 0.094 5.210 4.740 0.627 0.000 0.259 196 N C -1.213 174.330 175.510 0.055 0.000 1.332 196 N CA -0.135 52.938 53.050 0.037 0.000 0.877 196 N CB 0.138 38.656 38.487 0.052 0.000 1.299 196 N HN -0.229 nan 8.380 nan 0.000 0.501 197 V N 1.153 121.097 119.914 0.050 0.000 2.487 197 V HA 0.418 4.915 4.120 0.627 0.000 0.298 197 V C -0.862 175.293 176.094 0.101 0.000 1.028 197 V CA -0.975 61.379 62.300 0.089 0.000 0.860 197 V CB 1.574 33.446 31.823 0.082 0.000 0.991 197 V HN 0.209 nan 8.190 nan 0.000 0.427 198 F N 5.490 125.444 119.950 0.007 0.000 2.466 198 F HA 0.524 5.425 4.527 0.623 0.000 0.363 198 F C 0.798 176.697 175.800 0.165 0.000 1.109 198 F CA 0.462 58.450 58.000 -0.022 0.000 1.161 198 F CB 0.538 39.427 39.000 -0.186 0.000 1.117 198 F HN 0.737 nan 8.300 nan 0.000 0.539 199 T N 1.157 115.745 114.554 0.058 0.000 2.669 199 T HA 0.247 4.974 4.350 0.627 0.000 0.283 199 T C 0.182 174.995 174.700 0.188 0.000 1.019 199 T CA -0.809 61.457 62.100 0.277 0.000 1.039 199 T CB 1.215 70.163 68.868 0.134 0.000 1.374 199 T HN 0.450 nan 8.240 nan 0.000 0.523 200 N N -0.415 118.408 118.700 0.205 0.000 2.322 200 N HA 0.041 5.158 4.740 0.627 0.000 0.216 200 N C 0.882 176.392 175.510 -0.000 0.000 1.144 200 N CA -0.067 52.999 53.050 0.027 0.000 0.830 200 N CB -0.054 38.503 38.487 0.116 0.000 1.034 200 N HN 0.865 nan 8.380 nan 0.000 0.484 201 E N 0.151 120.318 120.200 -0.054 0.000 2.160 201 E HA -0.237 4.489 4.350 0.627 0.000 0.195 201 E C 1.099 177.632 176.600 -0.110 0.000 0.991 201 E CA 0.745 57.104 56.400 -0.068 0.000 0.810 201 E CB -0.221 29.422 29.700 -0.095 0.000 0.742 201 E HN 0.386 nan 8.360 nan 0.000 0.466 202 F N 0.507 120.214 119.950 -0.405 0.000 2.091 202 F HA -0.283 4.622 4.527 0.630 0.000 0.299 202 F C 1.496 177.025 175.800 -0.452 0.000 1.103 202 F CA 1.824 59.519 58.000 -0.509 0.000 1.228 202 F CB -0.450 38.059 39.000 -0.818 0.000 0.984 202 F HN 0.088 nan 8.300 nan 0.000 0.477 203 Y N -0.022 120.184 120.300 -0.157 0.000 2.220 203 Y HA -0.097 4.829 4.550 0.625 0.000 0.291 203 Y C 2.372 178.181 175.900 -0.151 0.000 1.129 203 Y CA 1.253 59.230 58.100 -0.204 0.000 1.161 203 Y CB -1.038 37.367 38.460 -0.091 0.000 0.997 203 Y HN 0.029 nan 8.280 nan 0.000 0.522 204 L N -0.042 121.213 121.223 0.052 0.000 2.042 204 L HA -0.260 4.456 4.340 0.627 0.000 0.210 204 L C 2.025 178.914 176.870 0.032 0.000 1.076 204 L CA 1.369 56.230 54.840 0.035 0.000 0.749 204 L CB -0.555 41.523 42.059 0.033 0.000 0.893 204 L HN 0.257 nan 8.230 nan 0.000 0.432 205 N N 0.044 118.754 118.700 0.016 0.000 2.142 205 N HA -0.129 4.987 4.740 0.627 0.000 0.186 205 N C 1.965 177.669 175.510 0.322 0.000 1.023 205 N CA 1.105 54.246 53.050 0.151 0.000 0.852 205 N CB -0.363 38.222 38.487 0.163 0.000 0.998 205 N HN 0.261 nan 8.380 nan 0.000 0.424 206 L N 0.531 121.780 121.223 0.045 0.000 2.042 206 L HA -0.133 4.583 4.340 0.627 0.000 0.210 206 L C 2.052 179.011 176.870 0.148 0.000 1.076 206 L CA 1.004 55.834 54.840 -0.017 0.000 0.749 206 L CB -0.284 41.503 42.059 -0.454 0.000 0.893 206 L HN 0.150 nan 8.230 nan 0.000 0.432 207 L N -1.253 120.005 121.223 0.059 0.000 2.209 207 L HA -0.102 4.614 4.340 0.627 0.000 0.207 207 L C 1.658 178.574 176.870 0.076 0.000 1.094 207 L CA 1.237 56.104 54.840 0.044 0.000 0.790 207 L CB -0.292 41.773 42.059 0.010 0.000 0.932 207 L HN 0.334 nan 8.230 nan 0.000 0.447 208 N N -1.721 117.026 118.700 0.079 0.000 2.368 208 N HA 0.024 5.140 4.740 0.627 0.000 0.178 208 N C 0.240 175.726 175.510 -0.040 0.000 1.076 208 N CA -0.214 52.850 53.050 0.023 0.000 0.889 208 N CB 0.695 39.191 38.487 0.015 0.000 1.040 208 N HN 0.129 nan 8.380 nan 0.000 0.463 209 E N 1.181 121.324 120.200 -0.095 0.000 2.345 209 E HA 0.045 4.771 4.350 0.627 0.000 0.259 209 E C -0.874 175.421 176.600 -0.508 0.000 1.117 209 E CA 0.010 56.149 56.400 -0.435 0.000 0.913 209 E CB 0.835 29.991 29.700 -0.906 0.000 1.057 209 E HN 0.040 nan 8.360 nan 0.000 0.432 210 D N 1.336 121.444 120.400 -0.487 0.000 2.428 210 D HA 0.154 5.170 4.640 0.627 0.000 0.221 210 D C -1.172 174.965 176.300 -0.272 0.000 1.123 210 D CA -0.358 53.484 54.000 -0.262 0.000 0.869 210 D CB 0.062 40.778 40.800 -0.139 0.000 1.032 210 D HN 0.166 nan 8.370 nan 0.000 0.506 211 W N 3.223 124.610 121.300 0.145 0.000 2.417 211 W HA 0.414 5.454 4.660 0.633 0.000 0.317 211 W C 0.338 177.039 176.519 0.304 0.000 1.121 211 W CA -0.909 56.576 57.345 0.233 0.000 1.208 211 W CB 1.327 30.949 29.460 0.269 0.000 1.253 211 W HN -0.063 nan 8.180 nan 0.000 0.533 212 K N 3.100 123.794 120.400 0.491 0.000 2.378 212 K HA 0.451 5.147 4.320 0.627 0.000 0.252 212 K C -1.224 175.358 176.600 -0.030 0.000 0.931 212 K CA -1.166 55.265 56.287 0.240 0.000 0.794 212 K CB 1.917 34.475 32.500 0.095 0.000 1.181 212 K HN 0.426 nan 8.250 nan 0.000 0.425 213 L N 2.901 123.840 121.223 -0.474 0.000 2.325 213 L HA 0.340 5.056 4.340 0.627 0.000 0.284 213 L C -0.095 176.495 176.870 -0.466 0.000 1.089 213 L CA 0.824 55.064 54.840 -1.001 0.000 0.836 213 L CB -0.370 40.848 42.059 -1.402 0.000 1.184 213 L HN 0.725 nan 8.230 nan 0.000 0.444 214 E N 3.956 123.950 120.200 -0.344 0.000 2.378 214 E HA 0.465 5.191 4.350 0.627 0.000 0.265 214 E C -1.021 175.483 176.600 -0.158 0.000 0.932 214 E CA -1.174 55.115 56.400 -0.184 0.000 0.795 214 E CB 1.997 31.639 29.700 -0.098 0.000 1.296 214 E HN 0.404 nan 8.360 nan 0.000 0.438 215 K N 1.553 121.888 120.400 -0.109 0.000 2.159 215 K HA 0.217 4.913 4.320 0.627 0.000 0.266 215 K C -0.288 176.273 176.600 -0.065 0.000 0.975 215 K CA -0.563 55.671 56.287 -0.089 0.000 0.865 215 K CB 0.881 33.332 32.500 -0.082 0.000 1.087 215 K HN 0.451 nan 8.250 nan 0.000 0.446 216 N N 0.454 119.116 118.700 -0.064 0.000 2.418 216 N HA 0.063 5.179 4.740 0.627 0.000 0.283 216 N C 0.079 175.551 175.510 -0.062 0.000 1.267 216 N CA -0.310 52.709 53.050 -0.051 0.000 0.975 216 N CB 0.358 38.819 38.487 -0.045 0.000 1.167 216 N HN 0.319 nan 8.380 nan 0.000 0.581 217 D N -1.412 118.957 120.400 -0.052 0.000 2.371 217 D HA 0.046 5.062 4.640 0.627 0.000 0.221 217 D C 0.688 176.951 176.300 -0.062 0.000 0.986 217 D CA 0.700 54.672 54.000 -0.048 0.000 0.899 217 D CB -0.311 40.469 40.800 -0.034 0.000 0.902 217 D HN 0.667 nan 8.370 nan 0.000 0.530 218 A N 0.355 123.121 122.820 -0.091 0.000 2.379 218 A HA 0.120 4.816 4.320 0.627 0.000 0.236 218 A C 0.880 178.394 177.584 -0.116 0.000 1.272 218 A CA -0.052 51.920 52.037 -0.107 0.000 0.886 218 A CB -0.254 18.658 19.000 -0.147 0.000 0.962 218 A HN 0.101 nan 8.150 nan 0.000 0.504 219 N N -0.185 118.454 118.700 -0.101 0.000 2.776 219 N HA -0.136 4.980 4.740 0.627 0.000 0.250 219 N C -1.060 174.383 175.510 -0.112 0.000 1.112 219 N CA 0.960 53.955 53.050 -0.091 0.000 0.733 219 N CB -1.660 36.784 38.487 -0.071 0.000 1.097 219 N HN 0.571 nan 8.380 nan 0.000 0.558 220 N N 0.850 119.455 118.700 -0.158 0.000 2.417 220 N HA 0.228 5.344 4.740 0.627 0.000 0.300 220 N C -0.533 174.920 175.510 -0.095 0.000 1.102 220 N CA -0.332 52.618 53.050 -0.168 0.000 0.886 220 N CB 0.880 39.128 38.487 -0.398 0.000 1.203 220 N HN 0.229 nan 8.380 nan 0.000 0.496 221 E N 1.039 121.215 120.200 -0.041 0.000 2.313 221 E HA 0.127 4.853 4.350 0.627 0.000 0.276 221 E C -0.199 176.415 176.600 0.024 0.000 1.031 221 E CA -0.190 56.166 56.400 -0.073 0.000 0.857 221 E CB 0.859 30.477 29.700 -0.136 0.000 1.040 221 E HN 0.486 nan 8.360 nan 0.000 0.408 222 Q N 1.665 121.419 119.800 -0.077 0.000 2.462 222 Q HA 0.384 5.100 4.340 0.627 0.000 0.285 222 Q C -1.480 174.407 176.000 -0.188 0.000 1.035 222 Q CA -1.035 54.758 55.803 -0.016 0.000 0.799 222 Q CB 0.986 29.835 28.738 0.185 0.000 1.452 222 Q HN 0.408 nan 8.270 nan 0.000 0.404 223 W N 1.539 122.810 121.300 -0.049 0.000 2.331 223 W HA 0.409 5.443 4.660 0.622 0.000 0.306 223 W C -0.739 175.927 176.519 0.244 0.000 1.162 223 W CA 0.145 57.468 57.345 -0.037 0.000 1.232 223 W CB 1.204 30.453 29.460 -0.352 0.000 1.235 223 W HN 0.451 nan 8.180 nan 0.000 0.479 224 D N 1.677 122.373 120.400 0.492 0.000 2.350 224 D HA 0.334 5.351 4.640 0.627 0.000 0.245 224 D C -0.247 176.250 176.300 0.328 0.000 1.036 224 D CA -0.402 53.840 54.000 0.403 0.000 0.848 224 D CB 1.928 42.825 40.800 0.162 0.000 1.307 224 D HN 0.232 nan 8.370 nan 0.000 0.469 225 S N -0.617 115.112 115.700 0.049 0.000 2.638 225 S HA 0.557 5.403 4.470 0.627 0.000 0.298 225 S C 1.057 175.501 174.600 -0.261 0.000 1.111 225 S CA -0.550 57.439 58.200 -0.352 0.000 1.027 225 S CB 1.788 64.444 63.200 -0.908 0.000 1.064 225 S HN 0.422 nan 8.310 nan 0.000 0.525 226 K N 0.936 121.175 120.400 -0.268 0.000 2.360 226 K HA 0.048 4.744 4.320 0.627 0.000 0.201 226 K C 1.889 178.323 176.600 -0.277 0.000 1.046 226 K CA 1.854 58.014 56.287 -0.211 0.000 0.945 226 K CB -1.380 31.020 32.500 -0.167 0.000 0.750 226 K HN 0.687 nan 8.250 nan 0.000 0.464 227 S N -0.874 114.562 115.700 -0.441 0.000 2.515 227 S HA 0.295 5.141 4.470 0.627 0.000 0.231 227 S C 1.608 175.818 174.600 -0.650 0.000 0.987 227 S CA 0.507 58.343 58.200 -0.607 0.000 0.936 227 S CB 0.055 62.680 63.200 -0.958 0.000 0.766 227 S HN 1.293 nan 8.310 nan 0.000 0.528 228 G N 0.447 108.982 108.800 -0.442 0.000 2.131 228 G HA2 -0.216 4.121 3.960 0.627 0.000 0.223 228 G HA3 -0.216 4.121 3.960 0.627 0.000 0.223 228 G C -0.253 174.633 174.900 -0.022 0.000 0.990 228 G CA -0.326 44.653 45.100 -0.201 0.000 0.671 228 G HN 0.392 nan 8.290 nan 0.000 0.521 229 Y N -0.355 119.958 120.300 0.022 0.000 2.432 229 Y HA 0.840 5.767 4.550 0.628 0.000 0.322 229 Y C 0.609 176.688 175.900 0.298 0.000 1.246 229 Y CA -1.400 56.780 58.100 0.133 0.000 1.268 229 Y CB 1.138 39.699 38.460 0.168 0.000 1.276 229 Y HN 0.418 nan 8.280 nan 0.000 0.499 230 M N 0.986 120.886 119.600 0.500 0.000 2.593 230 M HA 0.790 5.646 4.480 0.627 0.000 0.290 230 M C -1.604 174.837 176.300 0.235 0.000 1.244 230 M CA -0.846 54.707 55.300 0.423 0.000 0.857 230 M CB 2.379 35.120 32.600 0.234 0.000 1.738 230 M HN 0.293 nan 8.290 nan 0.000 0.461 231 M N 2.626 122.262 119.600 0.061 0.000 2.464 231 M HA 0.568 5.425 4.480 0.627 0.000 0.308 231 M C -1.132 175.173 176.300 0.009 0.000 1.127 231 M CA -0.516 54.725 55.300 -0.098 0.000 0.913 231 M CB 2.071 34.389 32.600 -0.470 0.000 1.689 231 M HN 0.894 nan 8.290 nan 0.000 0.445 232 L N 3.138 124.332 121.223 -0.049 0.000 2.464 232 L HA 0.139 4.855 4.340 0.627 0.000 0.264 232 L C -1.268 175.658 176.870 0.094 0.000 1.199 232 L CA -1.356 53.416 54.840 -0.114 0.000 0.818 232 L CB -0.020 41.896 42.059 -0.238 0.000 1.102 232 L HN 0.450 nan 8.230 nan 0.000 0.473 233 P HA -0.183 nan 4.420 nan 0.000 0.216 233 P C 1.423 178.846 177.300 0.205 0.000 1.150 233 P CA 1.601 64.867 63.100 0.276 0.000 0.843 233 P CB -0.030 31.789 31.700 0.198 0.000 0.787 234 T N -4.136 110.497 114.554 0.132 0.000 2.904 234 T HA -0.104 4.622 4.350 0.627 0.000 0.267 234 T C 1.432 176.214 174.700 0.136 0.000 1.059 234 T CA 1.104 63.298 62.100 0.157 0.000 1.137 234 T CB -0.902 68.070 68.868 0.174 0.000 0.879 234 T HN 0.035 nan 8.240 nan 0.000 0.467 235 D N 0.524 121.004 120.400 0.134 0.000 2.097 235 D HA -0.068 4.948 4.640 0.627 0.000 0.197 235 D C 1.700 177.976 176.300 -0.039 0.000 0.984 235 D CA 1.127 55.217 54.000 0.149 0.000 0.826 235 D CB -0.540 40.372 40.800 0.187 0.000 0.973 235 D HN 0.452 nan 8.370 nan 0.000 0.460 236 Y N 1.812 121.959 120.300 -0.255 0.000 2.333 236 Y HA -0.213 4.712 4.550 0.624 0.000 0.290 236 Y C 2.423 178.148 175.900 -0.291 0.000 1.144 236 Y CA 1.471 59.270 58.100 -0.502 0.000 1.228 236 Y CB -0.164 37.745 38.460 -0.919 0.000 0.985 236 Y HN -0.045 nan 8.280 nan 0.000 0.542 237 S N -0.363 115.336 115.700 -0.002 0.000 2.440 237 S HA -0.193 4.653 4.470 0.627 0.000 0.238 237 S C 1.800 176.421 174.600 0.034 0.000 1.010 237 S CA 1.378 59.611 58.200 0.055 0.000 0.972 237 S CB -0.932 62.375 63.200 0.178 0.000 0.774 237 S HN 0.559 nan 8.310 nan 0.000 0.501 238 L N 0.993 122.180 121.223 -0.060 0.000 2.376 238 L HA 0.141 4.857 4.340 0.627 0.000 0.219 238 L C 2.213 179.041 176.870 -0.071 0.000 1.133 238 L CA 1.081 55.896 54.840 -0.041 0.000 0.816 238 L CB -0.634 41.361 42.059 -0.108 0.000 0.933 238 L HN 0.558 nan 8.230 nan 0.000 0.449 239 I N -5.010 115.392 120.570 -0.280 0.000 4.018 239 I HA 0.039 4.585 4.170 0.627 0.000 0.337 239 I C 1.813 177.758 176.117 -0.287 0.000 1.327 239 I CA 0.171 61.281 61.300 -0.316 0.000 1.100 239 I CB 0.067 37.781 38.000 -0.478 0.000 1.025 239 I HN 0.123 nan 8.210 nan 0.000 0.396 240 Q N 1.238 120.901 119.800 -0.230 0.000 2.250 240 Q HA 0.082 4.798 4.340 0.627 0.000 0.200 240 Q C 0.511 176.496 176.000 -0.025 0.000 0.941 240 Q CA 0.500 56.234 55.803 -0.114 0.000 0.872 240 Q CB 0.361 29.075 28.738 -0.041 0.000 0.965 240 Q HN 0.526 nan 8.270 nan 0.000 0.480 241 D N 0.909 121.323 120.400 0.022 0.000 2.225 241 D HA 0.047 5.063 4.640 0.627 0.000 0.248 241 D C -1.820 174.469 176.300 -0.018 0.000 1.096 241 D CA -2.078 51.926 54.000 0.006 0.000 0.863 241 D CB 1.772 42.579 40.800 0.012 0.000 1.156 241 D HN -0.089 nan 8.370 nan 0.000 0.450 242 P HA -0.102 nan 4.420 nan 0.000 0.218 242 P C 0.912 178.185 177.300 -0.045 0.000 1.149 242 P CA 1.001 64.077 63.100 -0.040 0.000 0.817 242 P CB 0.532 32.208 31.700 -0.040 0.000 0.785 243 K N -1.274 119.073 120.400 -0.088 0.000 2.062 243 K HA -0.104 4.592 4.320 0.627 0.000 0.205 243 K C 2.352 178.950 176.600 -0.004 0.000 1.051 243 K CA 1.164 57.397 56.287 -0.091 0.000 0.941 243 K CB -0.515 31.883 32.500 -0.171 0.000 0.719 243 K HN 0.079 nan 8.250 nan 0.000 0.440 244 Y N 1.109 121.395 120.300 -0.023 0.000 2.224 244 Y HA -0.168 4.756 4.550 0.623 0.000 0.289 244 Y C 2.160 178.032 175.900 -0.047 0.000 1.146 244 Y CA 0.366 58.454 58.100 -0.020 0.000 1.182 244 Y CB -0.715 37.745 38.460 0.000 0.000 0.983 244 Y HN 0.002 nan 8.280 nan 0.000 0.524 245 L N -0.463 120.818 121.223 0.096 0.000 2.042 245 L HA -0.197 4.519 4.340 0.627 0.000 0.210 245 L C 2.264 179.118 176.870 -0.026 0.000 1.076 245 L CA 1.891 56.733 54.840 0.004 0.000 0.749 245 L CB -1.045 40.994 42.059 -0.034 0.000 0.893 245 L HN 0.017 nan 8.230 nan 0.000 0.432 246 S N -0.199 115.483 115.700 -0.031 0.000 2.370 246 S HA -0.175 4.671 4.470 0.627 0.000 0.226 246 S C 1.918 176.448 174.600 -0.117 0.000 1.033 246 S CA 1.990 60.151 58.200 -0.064 0.000 1.011 246 S CB -0.527 62.639 63.200 -0.057 0.000 0.852 246 S HN 0.542 nan 8.310 nan 0.000 0.457 247 I N 0.778 121.277 120.570 -0.118 0.000 2.406 247 I HA -0.076 4.470 4.170 0.627 0.000 0.249 247 I C 2.115 178.011 176.117 -0.369 0.000 1.122 247 I CA 0.484 61.612 61.300 -0.287 0.000 1.431 247 I CB -0.456 37.426 38.000 -0.197 0.000 1.087 247 I HN 0.106 nan 8.210 nan 0.000 0.424 248 V N 1.324 121.164 119.914 -0.124 0.000 2.282 248 V HA -0.337 4.159 4.120 0.627 0.000 0.249 248 V C 2.478 178.509 176.094 -0.104 0.000 1.057 248 V CA 2.013 64.296 62.300 -0.028 0.000 1.032 248 V CB -0.735 31.130 31.823 0.069 0.000 0.645 248 V HN 0.404 nan 8.190 nan 0.000 0.447 249 K N -0.370 119.969 120.400 -0.102 0.000 2.097 249 K HA -0.236 4.460 4.320 0.627 0.000 0.206 249 K C 2.244 178.773 176.600 -0.119 0.000 1.049 249 K CA 1.711 57.948 56.287 -0.084 0.000 0.933 249 K CB -0.199 32.260 32.500 -0.068 0.000 0.717 249 K HN 0.589 nan 8.250 nan 0.000 0.442 250 E N 0.111 120.185 120.200 -0.209 0.000 2.051 250 E HA -0.213 4.513 4.350 0.627 0.000 0.192 250 E C 1.640 178.140 176.600 -0.166 0.000 0.991 250 E CA 1.325 57.591 56.400 -0.223 0.000 0.799 250 E CB -0.005 29.486 29.700 -0.348 0.000 0.748 250 E HN 0.296 nan 8.360 nan 0.000 0.449 251 Y N -0.050 120.095 120.300 -0.259 0.000 2.314 251 Y HA 0.053 4.978 4.550 0.625 0.000 0.293 251 Y C 2.240 177.976 175.900 -0.274 0.000 1.129 251 Y CA 0.646 58.516 58.100 -0.383 0.000 1.201 251 Y CB -0.872 36.966 38.460 -1.037 0.000 0.999 251 Y HN 0.152 nan 8.280 nan 0.000 0.541 252 A N 0.006 122.797 122.820 -0.048 0.000 2.070 252 A HA -0.160 4.537 4.320 0.627 0.000 0.220 252 A C 1.810 179.413 177.584 0.031 0.000 1.159 252 A CA 1.676 53.740 52.037 0.044 0.000 0.656 252 A CB -0.429 18.601 19.000 0.050 0.000 0.800 252 A HN 0.425 nan 8.150 nan 0.000 0.453 253 N N -0.671 118.038 118.700 0.015 0.000 2.203 253 N HA 0.045 5.162 4.740 0.627 0.000 0.207 253 N C -0.946 174.582 175.510 0.029 0.000 1.130 253 N CA 0.223 53.281 53.050 0.014 0.000 0.861 253 N CB 0.760 39.245 38.487 -0.004 0.000 1.005 253 N HN 0.344 nan 8.380 nan 0.000 0.507 254 D N 0.552 120.990 120.400 0.062 0.000 2.411 254 D HA 0.126 5.142 4.640 0.627 0.000 0.239 254 D C 0.728 177.103 176.300 0.124 0.000 1.307 254 D CA -0.158 53.890 54.000 0.080 0.000 0.930 254 D CB 0.699 41.552 40.800 0.088 0.000 1.395 254 D HN -0.110 nan 8.370 nan 0.000 0.536 255 Q N 0.926 120.762 119.800 0.061 0.000 2.096 255 Q HA -0.181 4.535 4.340 0.627 0.000 0.204 255 Q C 0.900 176.886 176.000 -0.023 0.000 0.982 255 Q CA 1.704 57.523 55.803 0.026 0.000 0.850 255 Q CB 0.205 28.869 28.738 -0.123 0.000 0.901 255 Q HN 0.443 nan 8.270 nan 0.000 0.422 256 D N 0.507 120.885 120.400 -0.038 0.000 2.117 256 D HA -0.180 4.836 4.640 0.627 0.000 0.198 256 D C 1.805 178.171 176.300 0.109 0.000 0.982 256 D CA 1.180 55.174 54.000 -0.011 0.000 0.828 256 D CB 0.083 40.880 40.800 -0.004 0.000 0.967 256 D HN -0.063 nan 8.370 nan 0.000 0.464 257 K N -0.476 120.013 120.400 0.147 0.000 2.057 257 K HA -0.132 4.564 4.320 0.627 0.000 0.207 257 K C 1.925 178.675 176.600 0.251 0.000 1.049 257 K CA 1.068 57.480 56.287 0.209 0.000 0.931 257 K CB -0.885 31.760 32.500 0.241 0.000 0.714 257 K HN 0.216 nan 8.250 nan 0.000 0.440 258 F N 0.229 120.233 119.950 0.090 0.000 2.095 258 F HA -0.144 4.757 4.527 0.623 0.000 0.298 258 F C 1.636 177.507 175.800 0.118 0.000 1.104 258 F CA 1.389 59.260 58.000 -0.216 0.000 1.232 258 F CB -0.633 38.273 39.000 -0.156 0.000 0.987 258 F HN 0.008 nan 8.300 nan 0.000 0.475 259 F N 1.257 121.037 119.950 -0.283 0.000 2.126 259 F HA -0.156 4.748 4.527 0.629 0.000 0.299 259 F C 2.426 178.110 175.800 -0.194 0.000 1.096 259 F CA 1.691 59.496 58.000 -0.324 0.000 1.255 259 F CB -1.079 37.855 39.000 -0.110 0.000 0.997 259 F HN -0.013 nan 8.300 nan 0.000 0.479 260 K N -0.283 120.177 120.400 0.100 0.000 2.057 260 K HA -0.158 4.538 4.320 0.627 0.000 0.206 260 K C 1.732 178.341 176.600 0.014 0.000 1.050 260 K CA 1.581 57.901 56.287 0.055 0.000 0.935 260 K CB -0.258 32.287 32.500 0.075 0.000 0.715 260 K HN 0.110 nan 8.250 nan 0.000 0.439 261 D N 0.284 120.695 120.400 0.018 0.000 2.117 261 D HA -0.138 4.878 4.640 0.627 0.000 0.198 261 D C 1.598 177.875 176.300 -0.038 0.000 0.982 261 D CA 0.759 54.775 54.000 0.027 0.000 0.828 261 D CB -0.219 40.660 40.800 0.132 0.000 0.967 261 D HN 0.052 nan 8.370 nan 0.000 0.464 262 F N 1.335 121.103 119.950 -0.303 0.000 2.095 262 F HA -0.249 4.655 4.527 0.627 0.000 0.298 262 F C 2.572 178.271 175.800 -0.168 0.000 1.104 262 F CA 1.713 59.531 58.000 -0.302 0.000 1.232 262 F CB -0.392 38.227 39.000 -0.633 0.000 0.987 262 F HN -0.128 nan 8.300 nan 0.000 0.475 263 S N -0.041 115.623 115.700 -0.060 0.000 2.359 263 S HA -0.258 4.588 4.470 0.627 0.000 0.224 263 S C 2.119 176.670 174.600 -0.082 0.000 1.035 263 S CA 1.852 60.016 58.200 -0.059 0.000 1.018 263 S CB -0.409 62.769 63.200 -0.036 0.000 0.876 263 S HN 0.491 nan 8.310 nan 0.000 0.448 264 K N 0.641 120.996 120.400 -0.074 0.000 2.026 264 K HA -0.015 4.681 4.320 0.627 0.000 0.208 264 K C 2.444 178.988 176.600 -0.093 0.000 1.048 264 K CA 1.295 57.542 56.287 -0.066 0.000 0.929 264 K CB -0.407 32.071 32.500 -0.036 0.000 0.713 264 K HN 0.451 nan 8.250 nan 0.000 0.439 265 A N 0.668 123.410 122.820 -0.130 0.000 1.929 265 A HA -0.134 4.562 4.320 0.627 0.000 0.216 265 A C 1.954 179.445 177.584 -0.154 0.000 1.176 265 A CA 0.971 52.929 52.037 -0.132 0.000 0.628 265 A CB -0.535 18.380 19.000 -0.142 0.000 0.816 265 A HN 0.289 nan 8.150 nan 0.000 0.444 266 F N 0.701 120.355 119.950 -0.494 0.000 2.146 266 F HA -0.064 4.837 4.527 0.622 0.000 0.298 266 F C 2.191 177.885 175.800 -0.177 0.000 1.096 266 F CA 1.728 59.464 58.000 -0.440 0.000 1.275 266 F CB -0.273 38.278 39.000 -0.748 0.000 1.008 266 F HN 0.447 nan 8.300 nan 0.000 0.480 267 E N 0.343 120.476 120.200 -0.110 0.000 2.058 267 E HA -0.304 4.423 4.350 0.627 0.000 0.194 267 E C 2.361 178.866 176.600 -0.157 0.000 0.997 267 E CA 1.565 57.888 56.400 -0.129 0.000 0.801 267 E CB -0.265 29.386 29.700 -0.081 0.000 0.746 267 E HN 0.411 nan 8.360 nan 0.000 0.450 268 K N 0.342 120.664 120.400 -0.130 0.000 2.063 268 K HA -0.203 4.493 4.320 0.627 0.000 0.208 268 K C 2.343 178.861 176.600 -0.137 0.000 1.048 268 K CA 1.327 57.543 56.287 -0.118 0.000 0.928 268 K CB -0.244 32.209 32.500 -0.078 0.000 0.713 268 K HN 0.178 nan 8.250 nan 0.000 0.442 269 L N 1.124 122.278 121.223 -0.115 0.000 2.012 269 L HA -0.169 4.547 4.340 0.627 0.000 0.210 269 L C 1.881 178.678 176.870 -0.121 0.000 1.073 269 L CA 1.538 56.344 54.840 -0.057 0.000 0.748 269 L CB -0.402 41.665 42.059 0.015 0.000 0.891 269 L HN 0.188 nan 8.230 nan 0.000 0.431 270 L N -0.662 120.433 121.223 -0.214 0.000 2.376 270 L HA -0.056 4.661 4.340 0.627 0.000 0.219 270 L C 2.147 178.950 176.870 -0.111 0.000 1.133 270 L CA 1.337 56.078 54.840 -0.166 0.000 0.816 270 L CB -0.714 41.214 42.059 -0.218 0.000 0.933 270 L HN 0.408 nan 8.230 nan 0.000 0.449 271 E N -1.808 118.309 120.200 -0.139 0.000 2.489 271 E HA 0.084 4.811 4.350 0.627 0.000 0.204 271 E C 0.108 176.571 176.600 -0.228 0.000 1.006 271 E CA -0.342 56.009 56.400 -0.083 0.000 0.936 271 E CB 0.313 30.018 29.700 0.008 0.000 1.002 271 E HN 0.324 nan 8.360 nan 0.000 0.488 272 N N 0.860 119.297 118.700 -0.439 0.000 2.357 272 N HA -0.022 5.095 4.740 0.627 0.000 0.257 272 N C 0.965 175.823 175.510 -1.087 0.000 1.250 272 N CA 1.493 53.950 53.050 -0.988 0.000 0.862 272 N CB 1.067 38.701 38.487 -1.423 0.000 1.066 272 N HN 0.358 nan 8.380 nan 0.000 0.468 273 G N 1.421 109.679 108.800 -0.903 0.000 2.213 273 G HA2 -0.249 4.088 3.960 0.627 0.000 0.236 273 G HA3 -0.249 4.088 3.960 0.627 0.000 0.236 273 G C 0.097 174.902 174.900 -0.159 0.000 0.991 273 G CA -0.182 44.749 45.100 -0.281 0.000 0.629 273 G HN 0.537 nan 8.290 nan 0.000 0.517 274 I N 2.046 122.467 120.570 -0.249 0.000 2.359 274 I HA 0.415 4.961 4.170 0.627 0.000 0.294 274 I C 0.082 175.947 176.117 -0.420 0.000 0.987 274 I CA -0.593 60.494 61.300 -0.356 0.000 1.225 274 I CB 1.868 39.583 38.000 -0.475 0.000 1.366 274 I HN -0.037 nan 8.210 nan 0.000 0.466 275 T N 6.410 120.719 114.554 -0.408 0.000 2.733 275 T HA 0.424 5.151 4.350 0.627 0.000 0.294 275 T C -0.430 174.032 174.700 -0.395 0.000 0.956 275 T CA -0.170 61.760 62.100 -0.284 0.000 0.987 275 T CB 0.052 68.820 68.868 -0.166 0.000 0.920 275 T HN 0.111 nan 8.240 nan 0.000 0.470 276 F N 4.552 124.464 119.950 -0.064 0.000 2.405 276 F HA 0.381 5.283 4.527 0.625 0.000 0.355 276 F C -1.636 174.131 175.800 -0.055 0.000 1.121 276 F CA -2.529 55.429 58.000 -0.070 0.000 1.112 276 F CB 0.394 39.327 39.000 -0.111 0.000 1.126 276 F HN 0.358 nan 8.300 nan 0.000 0.481 277 P HA 0.024 nan 4.420 nan 0.000 0.268 277 P C 0.731 178.063 177.300 0.054 0.000 1.208 277 P CA -0.185 62.948 63.100 0.056 0.000 0.777 277 P CB 0.521 32.248 31.700 0.045 0.000 0.875 278 K N 0.206 120.623 120.400 0.028 0.000 2.211 278 K HA -0.131 4.565 4.320 0.627 0.000 0.204 278 K C 0.896 177.499 176.600 0.004 0.000 1.047 278 K CA 1.847 58.142 56.287 0.012 0.000 0.935 278 K CB -1.193 31.310 32.500 0.005 0.000 0.728 278 K HN 0.769 nan 8.250 nan 0.000 0.452 279 D N -0.441 119.967 120.400 0.013 0.000 2.388 279 D HA 0.272 5.288 4.640 0.627 0.000 0.221 279 D C 0.324 176.633 176.300 0.014 0.000 1.133 279 D CA -0.144 53.862 54.000 0.009 0.000 0.831 279 D CB -0.367 40.441 40.800 0.014 0.000 0.962 279 D HN 0.280 nan 8.370 nan 0.000 0.502 280 A N 1.627 124.458 122.820 0.019 0.000 2.507 280 A HA 0.405 5.101 4.320 0.627 0.000 0.235 280 A C -1.804 175.752 177.584 -0.047 0.000 1.070 280 A CA -0.792 51.254 52.037 0.014 0.000 0.768 280 A CB -0.397 18.642 19.000 0.065 0.000 1.011 280 A HN 0.157 nan 8.150 nan 0.000 0.502 281 P HA 0.145 nan 4.420 nan 0.000 0.268 281 P C -0.051 177.090 177.300 -0.264 0.000 1.208 281 P CA -0.146 62.887 63.100 -0.113 0.000 0.777 281 P CB 0.264 31.922 31.700 -0.071 0.000 0.875 282 S N 2.569 118.133 115.700 -0.227 0.000 2.576 282 S HA 0.171 5.017 4.470 0.627 0.000 0.272 282 S C -2.032 172.275 174.600 -0.488 0.000 1.352 282 S CA -0.548 57.478 58.200 -0.290 0.000 1.021 282 S CB -0.950 62.142 63.200 -0.179 0.000 0.887 282 S HN 0.422 nan 8.310 nan 0.000 0.542 283 P HA 0.126 nan 4.420 nan 0.000 0.266 283 P C -0.805 176.275 177.300 -0.366 0.000 1.195 283 P CA 0.087 62.875 63.100 -0.519 0.000 0.768 283 P CB 0.167 31.652 31.700 -0.358 0.000 0.838 284 F N 2.177 122.020 119.950 -0.178 0.000 2.396 284 F HA 0.374 5.277 4.527 0.627 0.000 0.343 284 F C 0.887 176.449 175.800 -0.396 0.000 1.104 284 F CA -0.524 57.324 58.000 -0.255 0.000 1.161 284 F CB 0.128 38.947 39.000 -0.302 0.000 1.146 284 F HN 0.086 nan 8.300 nan 0.000 0.522 285 I N 4.468 124.956 120.570 -0.137 0.000 2.390 285 I HA 0.236 4.782 4.170 0.627 0.000 0.283 285 I C -0.867 175.183 176.117 -0.111 0.000 1.016 285 I CA -0.555 60.654 61.300 -0.153 0.000 1.151 285 I CB 0.573 38.533 38.000 -0.067 0.000 1.293 285 I HN 0.270 nan 8.210 nan 0.000 0.458 286 F N 3.863 123.856 119.950 0.071 0.000 2.429 286 F HA 0.201 5.103 4.527 0.625 0.000 0.348 286 F C 0.992 176.612 175.800 -0.301 0.000 1.109 286 F CA -0.445 57.419 58.000 -0.226 0.000 1.232 286 F CB 0.498 39.050 39.000 -0.747 0.000 1.157 286 F HN 0.166 nan 8.300 nan 0.000 0.564 287 K N 0.601 120.969 120.400 -0.053 0.000 2.298 287 K HA 0.318 5.014 4.320 0.627 0.000 0.280 287 K C 0.332 176.850 176.600 -0.137 0.000 1.032 287 K CA -0.622 55.634 56.287 -0.051 0.000 0.958 287 K CB 0.655 33.173 32.500 0.029 0.000 0.978 287 K HN 0.825 nan 8.250 nan 0.000 0.472 288 T N -0.394 114.177 114.554 0.028 0.000 2.813 288 T HA 0.193 4.919 4.350 0.627 0.000 0.297 288 T C 1.650 176.454 174.700 0.174 0.000 1.036 288 T CA -0.580 61.633 62.100 0.188 0.000 1.044 288 T CB 0.247 69.216 68.868 0.169 0.000 0.993 288 T HN 0.413 nan 8.240 nan 0.000 0.535 289 L N 0.144 121.497 121.223 0.217 0.000 2.012 289 L HA -0.107 4.609 4.340 0.627 0.000 0.210 289 L C 3.073 180.000 176.870 0.095 0.000 1.073 289 L CA 2.112 57.034 54.840 0.136 0.000 0.748 289 L CB -0.727 41.398 42.059 0.110 0.000 0.891 289 L HN 0.915 nan 8.230 nan 0.000 0.431 290 E N 0.595 120.851 120.200 0.093 0.000 2.085 290 E HA -0.271 4.455 4.350 0.627 0.000 0.194 290 E C 1.960 178.599 176.600 0.065 0.000 0.994 290 E CA 1.544 57.988 56.400 0.073 0.000 0.801 290 E CB 0.037 29.781 29.700 0.074 0.000 0.743 290 E HN 0.500 nan 8.360 nan 0.000 0.453 291 E N -0.166 120.075 120.200 0.069 0.000 2.204 291 E HA -0.182 4.545 4.350 0.627 0.000 0.194 291 E C 1.932 178.563 176.600 0.052 0.000 0.989 291 E CA 0.880 57.313 56.400 0.056 0.000 0.824 291 E CB 0.073 29.806 29.700 0.054 0.000 0.756 291 E HN 0.384 nan 8.360 nan 0.000 0.477 292 Q N -0.878 118.956 119.800 0.057 0.000 2.392 292 Q HA 0.090 4.806 4.340 0.627 0.000 0.203 292 Q C 0.841 176.868 176.000 0.045 0.000 0.917 292 Q CA 0.374 56.208 55.803 0.051 0.000 0.939 292 Q CB 0.944 29.714 28.738 0.054 0.000 1.063 292 Q HN 0.344 nan 8.270 nan 0.000 0.516 293 G N 1.049 109.877 108.800 0.046 0.000 2.176 293 G HA2 -0.264 4.072 3.960 0.627 0.000 0.252 293 G HA3 -0.264 4.072 3.960 0.627 0.000 0.252 293 G C -0.102 174.822 174.900 0.040 0.000 1.024 293 G CA 0.147 45.271 45.100 0.040 0.000 0.755 293 G HN 0.211 nan 8.290 nan 0.000 0.507 294 L N 0.000 121.251 121.223 0.047 0.000 2.949 294 L HA 0.000 4.716 4.340 0.627 0.000 0.249 294 L CA 0.000 54.867 54.840 0.045 0.000 0.813 294 L CB 0.000 42.089 42.059 0.049 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502