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 1s00_1_T DATA FIRST_RESID 11 DATA SEQUENCE DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA ANQGPFPLPK DATA SEQUENCE PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP TGDPMKDGVG DATA SEQUENCE PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG LPVRGCDLEI DATA SEQUENCE AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS NRVHVNALSS DATA SEQUENCE DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPKRKS VVAAML 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.316 176.300 0.026 0.000 2.045 11 D CA 0.000 54.008 54.000 0.014 0.000 0.868 11 D CB 0.000 40.809 40.800 0.014 0.000 0.688 12 L N 2.553 123.791 121.223 0.026 0.000 1.994 12 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 12 L C 2.761 179.659 176.870 0.046 0.000 1.071 12 L CA 2.265 57.125 54.840 0.034 0.000 0.745 12 L CB -1.880 40.192 42.059 0.022 0.000 0.892 12 L HN 0.613 nan 8.230 nan 0.000 0.431 13 A N -0.473 122.370 122.820 0.038 0.000 1.958 13 A HA -0.235 4.084 4.320 -0.001 0.000 0.221 13 A C 2.611 180.242 177.584 0.078 0.000 1.178 13 A CA 2.295 54.359 52.037 0.045 0.000 0.642 13 A CB -0.651 18.369 19.000 0.033 0.000 0.816 13 A HN 0.477 nan 8.150 nan 0.000 0.453 14 S N -0.897 114.850 115.700 0.078 0.000 2.371 14 S HA -0.088 4.382 4.470 -0.001 0.000 0.224 14 S C 1.859 176.555 174.600 0.160 0.000 1.029 14 S CA 1.240 59.504 58.200 0.106 0.000 0.978 14 S CB -0.400 62.834 63.200 0.058 0.000 0.833 14 S HN 0.548 nan 8.310 nan 0.000 0.466 15 L N 2.064 123.366 121.223 0.131 0.000 2.046 15 L HA -0.033 4.306 4.340 -0.001 0.000 0.208 15 L C 2.286 179.303 176.870 0.245 0.000 1.077 15 L CA 1.903 56.862 54.840 0.197 0.000 0.747 15 L CB -0.956 41.181 42.059 0.129 0.000 0.896 15 L HN 0.233 nan 8.230 nan 0.000 0.432 16 A N -0.332 122.583 122.820 0.157 0.000 1.865 16 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 16 A C 2.295 179.988 177.584 0.182 0.000 1.191 16 A CA 2.142 54.255 52.037 0.127 0.000 0.623 16 A CB -1.048 17.987 19.000 0.060 0.000 0.826 16 A HN 0.491 nan 8.150 nan 0.000 0.444 17 I N -1.658 119.040 120.570 0.214 0.000 2.286 17 I HA -0.209 3.960 4.170 -0.001 0.000 0.248 17 I C 2.227 178.647 176.117 0.506 0.000 1.115 17 I CA 1.638 63.121 61.300 0.305 0.000 1.392 17 I CB -0.525 37.663 38.000 0.312 0.000 1.065 17 I HN 0.517 nan 8.210 nan 0.000 0.418 18 Y N 0.691 121.181 120.300 0.316 0.000 2.181 18 Y HA -0.230 4.319 4.550 -0.002 0.000 0.288 18 Y C 2.528 178.607 175.900 0.297 0.000 1.146 18 Y CA 2.002 60.292 58.100 0.316 0.000 1.164 18 Y CB -0.768 37.797 38.460 0.174 0.000 0.982 18 Y HN 0.179 nan 8.280 nan 0.000 0.515 19 S N 0.381 116.130 115.700 0.082 0.000 2.383 19 S HA -0.184 4.285 4.470 -0.001 0.000 0.227 19 S C 1.744 176.357 174.600 0.022 0.000 1.026 19 S CA 1.224 59.389 58.200 -0.058 0.000 0.981 19 S CB -0.919 62.315 63.200 0.057 0.000 0.818 19 S HN 0.598 nan 8.310 nan 0.000 0.472 20 F N 0.950 120.879 119.950 -0.036 0.000 2.250 20 F HA -0.112 4.415 4.527 -0.000 0.000 0.301 20 F C 1.458 177.182 175.800 -0.127 0.000 1.077 20 F CA 0.973 58.901 58.000 -0.120 0.000 1.348 20 F CB -0.364 38.462 39.000 -0.290 0.000 1.040 20 F HN 0.231 nan 8.300 nan 0.000 0.509 21 W N -0.265 120.976 121.300 -0.098 0.000 2.523 21 W HA -0.001 4.658 4.660 -0.001 0.000 0.278 21 W C 2.155 178.553 176.519 -0.201 0.000 1.236 21 W CA 0.129 57.368 57.345 -0.176 0.000 1.306 21 W CB -0.346 29.098 29.460 -0.027 0.000 1.101 21 W HN -0.148 nan 8.180 nan 0.000 0.577 22 I N -0.204 120.359 120.570 -0.012 0.000 2.454 22 I HA -0.258 3.911 4.170 -0.001 0.000 0.254 22 I C 2.021 178.101 176.117 -0.062 0.000 1.156 22 I CA 1.456 62.703 61.300 -0.089 0.000 1.433 22 I CB -1.706 36.171 38.000 -0.205 0.000 1.082 22 I HN 0.044 nan 8.210 nan 0.000 0.432 23 F N 1.584 121.391 119.950 -0.239 0.000 2.123 23 F HA -0.118 4.408 4.527 -0.001 0.000 0.289 23 F C 2.329 177.950 175.800 -0.299 0.000 1.099 23 F CA 0.936 58.783 58.000 -0.256 0.000 1.234 23 F CB -0.559 38.265 39.000 -0.293 0.000 1.034 23 F HN -0.064 nan 8.300 nan 0.000 0.479 24 L N 1.435 122.313 121.223 -0.575 0.000 2.051 24 L HA -0.194 4.146 4.340 -0.001 0.000 0.214 24 L C 2.360 179.043 176.870 -0.312 0.000 1.076 24 L CA 2.335 56.818 54.840 -0.595 0.000 0.758 24 L CB -1.528 40.113 42.059 -0.697 0.000 0.890 24 L HN 0.292 nan 8.230 nan 0.000 0.433 25 A N -0.889 121.842 122.820 -0.149 0.000 1.873 25 A HA -0.008 4.311 4.320 -0.001 0.000 0.215 25 A C 2.371 179.941 177.584 -0.023 0.000 1.186 25 A CA 1.418 53.446 52.037 -0.016 0.000 0.616 25 A CB -1.537 17.481 19.000 0.030 0.000 0.823 25 A HN 0.528 nan 8.150 nan 0.000 0.442 26 G N -0.202 108.522 108.800 -0.126 0.000 2.442 26 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.219 26 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.219 26 G C 1.485 176.334 174.900 -0.085 0.000 1.141 26 G CA 1.310 46.355 45.100 -0.091 0.000 0.763 26 G HN 0.479 nan 8.290 nan 0.000 0.554 27 L N 0.708 121.720 121.223 -0.352 0.000 2.027 27 L HA 0.151 4.490 4.340 -0.001 0.000 0.206 27 L C 2.688 179.533 176.870 -0.042 0.000 1.074 27 L CA 1.270 55.923 54.840 -0.311 0.000 0.745 27 L CB -0.483 41.182 42.059 -0.656 0.000 0.898 27 L HN 0.250 nan 8.230 nan 0.000 0.433 28 I N -1.411 119.128 120.570 -0.052 0.000 2.208 28 I HA -0.354 3.815 4.170 -0.001 0.000 0.245 28 I C 2.425 178.554 176.117 0.019 0.000 1.097 28 I CA 1.744 63.043 61.300 -0.002 0.000 1.363 28 I CB -0.513 37.523 38.000 0.060 0.000 1.051 28 I HN 0.377 nan 8.210 nan 0.000 0.413 29 Y N 1.103 121.437 120.300 0.057 0.000 2.097 29 Y HA -0.404 4.145 4.550 -0.001 0.000 0.282 29 Y C 2.665 178.564 175.900 -0.002 0.000 1.152 29 Y CA 2.084 60.292 58.100 0.180 0.000 1.136 29 Y CB -0.903 37.674 38.460 0.195 0.000 0.975 29 Y HN 0.243 nan 8.280 nan 0.000 0.498 30 Y N 0.346 120.608 120.300 -0.063 0.000 2.097 30 Y HA -0.306 4.243 4.550 -0.002 0.000 0.282 30 Y C 2.144 177.888 175.900 -0.259 0.000 1.152 30 Y CA 2.206 60.211 58.100 -0.159 0.000 1.136 30 Y CB -0.863 37.554 38.460 -0.072 0.000 0.975 30 Y HN 0.201 nan 8.280 nan 0.000 0.498 31 L N -0.061 120.930 121.223 -0.386 0.000 2.013 31 L HA -0.282 4.057 4.340 -0.001 0.000 0.212 31 L C 2.646 179.191 176.870 -0.543 0.000 1.073 31 L CA 1.970 56.519 54.840 -0.486 0.000 0.753 31 L CB -0.755 41.174 42.059 -0.216 0.000 0.890 31 L HN 0.272 nan 8.230 nan 0.000 0.432 32 Q N -0.078 119.353 119.800 -0.615 0.000 2.084 32 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 32 Q C 2.198 177.711 176.000 -0.811 0.000 0.978 32 Q CA 2.394 57.705 55.803 -0.820 0.000 0.844 32 Q CB -0.242 27.610 28.738 -1.477 0.000 0.898 32 Q HN 0.630 nan 8.270 nan 0.000 0.426 33 T N -1.718 112.354 114.554 -0.802 0.000 2.867 33 T HA -0.083 4.266 4.350 -0.001 0.000 0.268 33 T C 1.385 175.792 174.700 -0.488 0.000 1.057 33 T CA 1.089 62.821 62.100 -0.612 0.000 1.136 33 T CB -0.206 68.330 68.868 -0.553 0.000 0.874 33 T HN 0.165 nan 8.240 nan 0.000 0.466 34 E N 1.811 121.687 120.200 -0.539 0.000 2.204 34 E HA -0.007 4.343 4.350 -0.001 0.000 0.194 34 E C 1.568 177.973 176.600 -0.324 0.000 0.989 34 E CA 0.535 56.678 56.400 -0.430 0.000 0.824 34 E CB -0.317 29.054 29.700 -0.548 0.000 0.756 34 E HN 0.593 nan 8.360 nan 0.000 0.477 35 N N -0.003 118.473 118.700 -0.373 0.000 2.383 35 N HA 0.042 4.781 4.740 -0.001 0.000 0.192 35 N C 1.198 176.487 175.510 -0.368 0.000 1.141 35 N CA 0.201 53.071 53.050 -0.301 0.000 0.851 35 N CB 0.257 38.571 38.487 -0.289 0.000 0.976 35 N HN 0.160 nan 8.380 nan 0.000 0.465 36 M N -0.147 119.182 119.600 -0.452 0.000 2.476 36 M HA 0.116 4.596 4.480 -0.001 0.000 0.262 36 M C 1.517 177.652 176.300 -0.275 0.000 1.111 36 M CA 0.401 55.342 55.300 -0.598 0.000 1.127 36 M CB -0.349 31.922 32.600 -0.549 0.000 1.376 36 M HN 0.032 nan 8.290 nan 0.000 0.465 37 R N 1.023 121.414 120.500 -0.183 0.000 2.316 37 R HA -0.068 4.271 4.340 -0.001 0.000 0.232 37 R C -0.066 176.231 176.300 -0.006 0.000 1.137 37 R CA 0.803 56.856 56.100 -0.077 0.000 1.012 37 R CB -0.079 30.185 30.300 -0.059 0.000 0.859 37 R HN 0.492 nan 8.270 nan 0.000 0.474 38 E N -1.776 118.430 120.200 0.011 0.000 2.335 38 E HA 0.282 4.632 4.350 -0.001 0.000 0.280 38 E C -0.222 176.470 176.600 0.153 0.000 0.918 38 E CA -0.016 56.425 56.400 0.068 0.000 0.765 38 E CB 2.133 31.861 29.700 0.046 0.000 1.218 38 E HN 0.100 nan 8.360 nan 0.000 0.425 39 G N 1.493 110.375 108.800 0.138 0.000 2.217 39 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.246 39 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.246 39 G C -0.531 174.427 174.900 0.097 0.000 0.990 39 G CA 0.031 45.203 45.100 0.120 0.000 0.627 39 G HN 0.382 nan 8.290 nan 0.000 0.522 40 Y N 0.943 121.227 120.300 -0.027 0.000 2.487 40 Y HA 0.630 5.179 4.550 -0.002 0.000 0.337 40 Y C -1.811 174.079 175.900 -0.016 0.000 1.076 40 Y CA -2.511 55.576 58.100 -0.022 0.000 1.115 40 Y CB 1.081 39.526 38.460 -0.025 0.000 1.235 40 Y HN -0.039 nan 8.280 nan 0.000 0.468 41 P HA 0.175 nan 4.420 nan 0.000 0.272 41 P C -0.896 176.317 177.300 -0.145 0.000 1.230 41 P CA -0.363 62.759 63.100 0.037 0.000 0.788 41 P CB 0.555 32.277 31.700 0.038 0.000 0.949 42 L N 1.680 122.750 121.223 -0.255 0.000 2.410 42 L HA 0.181 4.520 4.340 -0.001 0.000 0.273 42 L C 0.924 177.708 176.870 -0.143 0.000 1.152 42 L CA 0.185 54.853 54.840 -0.287 0.000 0.855 42 L CB -0.044 41.831 42.059 -0.307 0.000 1.129 42 L HN 0.381 nan 8.230 nan 0.000 0.463 43 E N 2.375 122.499 120.200 -0.127 0.000 2.232 43 E HA 0.357 4.706 4.350 -0.001 0.000 0.264 43 E C -0.859 175.701 176.600 -0.067 0.000 0.973 43 E CA -1.008 55.345 56.400 -0.079 0.000 0.849 43 E CB 1.293 30.951 29.700 -0.069 0.000 1.198 43 E HN 0.481 nan 8.360 nan 0.000 0.407 44 N N 1.175 119.851 118.700 -0.040 0.000 2.445 44 N HA 0.016 4.755 4.740 -0.001 0.000 0.264 44 N C 0.221 175.722 175.510 -0.016 0.000 1.227 44 N CA -0.072 52.964 53.050 -0.022 0.000 0.963 44 N CB 0.641 39.125 38.487 -0.005 0.000 1.188 44 N HN 0.488 nan 8.380 nan 0.000 0.491 45 E N 0.169 120.374 120.200 0.008 0.000 2.499 45 E HA -0.155 4.194 4.350 -0.001 0.000 0.207 45 E C 0.078 176.726 176.600 0.080 0.000 1.175 45 E CA 0.563 56.983 56.400 0.033 0.000 0.932 45 E CB -0.157 29.627 29.700 0.141 0.000 0.906 45 E HN 0.510 nan 8.360 nan 0.000 0.556 46 D N -2.072 118.351 120.400 0.037 0.000 2.514 46 D HA 0.057 4.696 4.640 -0.001 0.000 0.225 46 D C 1.300 177.605 176.300 0.009 0.000 1.159 46 D CA 0.641 54.663 54.000 0.037 0.000 0.823 46 D CB 0.750 41.570 40.800 0.032 0.000 1.097 46 D HN 0.162 nan 8.370 nan 0.000 0.519 47 G N 1.163 109.958 108.800 -0.009 0.000 2.218 47 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.216 47 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.216 47 G C 0.509 175.398 174.900 -0.017 0.000 0.994 47 G CA 0.252 45.341 45.100 -0.018 0.000 0.637 47 G HN 0.682 nan 8.290 nan 0.000 0.505 48 T N 0.075 114.621 114.554 -0.012 0.000 2.910 48 T HA 0.582 4.932 4.350 -0.001 0.000 0.293 48 T C -2.624 172.065 174.700 -0.017 0.000 1.015 48 T CA -1.560 60.533 62.100 -0.011 0.000 1.094 48 T CB 1.924 70.789 68.868 -0.004 0.000 0.968 48 T HN 0.033 nan 8.240 nan 0.000 0.521 49 P HA 0.263 nan 4.420 nan 0.000 0.259 49 P C 0.074 177.364 177.300 -0.017 0.000 1.211 49 P CA -0.001 63.088 63.100 -0.017 0.000 0.810 49 P CB -0.258 31.438 31.700 -0.007 0.000 0.815 50 A N 4.361 127.164 122.820 -0.028 0.000 2.536 50 A HA 0.274 4.593 4.320 -0.001 0.000 0.234 50 A C 1.694 179.271 177.584 -0.011 0.000 1.076 50 A CA 0.659 52.682 52.037 -0.024 0.000 0.769 50 A CB -0.203 18.773 19.000 -0.040 0.000 1.020 50 A HN 0.540 nan 8.150 nan 0.000 0.508 51 A N 1.075 123.892 122.820 -0.006 0.000 1.840 51 A HA -0.022 4.297 4.320 -0.001 0.000 0.214 51 A C 1.364 178.951 177.584 0.005 0.000 1.198 51 A CA 1.190 53.228 52.037 0.001 0.000 0.608 51 A CB -0.475 18.526 19.000 0.002 0.000 0.839 51 A HN 0.863 nan 8.150 nan 0.000 0.443 52 N N 0.947 119.649 118.700 0.003 0.000 2.405 52 N HA 0.038 4.777 4.740 -0.001 0.000 0.260 52 N C -0.327 175.193 175.510 0.017 0.000 1.152 52 N CA 0.081 53.138 53.050 0.010 0.000 0.948 52 N CB 0.782 39.273 38.487 0.007 0.000 1.111 52 N HN 0.238 nan 8.380 nan 0.000 0.485 53 Q N 2.461 122.286 119.800 0.042 0.000 2.188 53 Q HA 0.230 4.570 4.340 -0.001 0.000 0.212 53 Q C 0.428 176.515 176.000 0.144 0.000 0.846 53 Q CA -0.255 55.596 55.803 0.081 0.000 0.989 53 Q CB 0.082 28.874 28.738 0.090 0.000 1.114 53 Q HN 0.915 nan 8.270 nan 0.000 0.488 54 G N 2.692 111.556 108.800 0.107 0.000 2.819 54 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.682 54 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.682 54 G C -1.960 172.985 174.900 0.076 0.000 1.481 54 G CA -0.468 44.707 45.100 0.125 0.000 0.904 54 G HN 0.122 nan 8.290 nan 0.000 0.563 55 P HA 0.237 nan 4.420 nan 0.000 0.263 55 P C -0.378 176.717 177.300 -0.343 0.000 1.386 55 P CA 0.559 63.547 63.100 -0.188 0.000 0.797 55 P CB -0.225 31.304 31.700 -0.284 0.000 1.381 56 F N 2.429 122.409 119.950 0.050 0.000 2.518 56 F HA 0.416 4.943 4.527 0.001 0.000 0.323 56 F C -1.855 173.936 175.800 -0.014 0.000 1.129 56 F CA -2.598 55.402 58.000 -0.001 0.000 0.920 56 F CB 1.792 40.719 39.000 -0.122 0.000 1.160 56 F HN -0.169 nan 8.300 nan 0.000 0.440 57 P HA 0.282 nan 4.420 nan 0.000 0.279 57 P C -0.778 176.541 177.300 0.033 0.000 1.282 57 P CA -0.406 62.762 63.100 0.114 0.000 0.788 57 P CB 1.452 33.234 31.700 0.137 0.000 1.139 58 L N 1.189 122.424 121.223 0.020 0.000 2.334 58 L HA 0.355 4.694 4.340 -0.001 0.000 0.277 58 L C -1.569 175.276 176.870 -0.040 0.000 1.075 58 L CA -1.931 52.889 54.840 -0.033 0.000 0.804 58 L CB 1.024 43.083 42.059 0.001 0.000 1.174 58 L HN 0.344 nan 8.230 nan 0.000 0.438 59 P HA 0.078 nan 4.420 nan 0.000 0.274 59 P C -0.947 176.328 177.300 -0.043 0.000 1.237 59 P CA -0.616 62.441 63.100 -0.072 0.000 0.793 59 P CB 0.926 32.549 31.700 -0.129 0.000 0.977 60 K N 2.255 122.641 120.400 -0.023 0.000 2.436 60 K HA 0.116 4.436 4.320 -0.001 0.000 0.275 60 K C -1.794 174.777 176.600 -0.048 0.000 0.999 60 K CA -1.277 54.997 56.287 -0.022 0.000 0.980 60 K CB -0.173 32.321 32.500 -0.010 0.000 0.919 60 K HN 0.379 nan 8.250 nan 0.000 0.484 61 P HA -0.010 nan 4.420 nan 0.000 0.268 61 P C -1.444 175.792 177.300 -0.107 0.000 1.205 61 P CA 0.198 63.255 63.100 -0.073 0.000 0.771 61 P CB 0.622 32.291 31.700 -0.052 0.000 0.858 62 K N 0.645 120.941 120.400 -0.174 0.000 2.281 62 K HA 0.702 5.021 4.320 -0.001 0.000 0.242 62 K C -1.018 175.384 176.600 -0.331 0.000 0.971 62 K CA -0.777 55.353 56.287 -0.261 0.000 0.834 62 K CB 1.337 33.618 32.500 -0.365 0.000 1.181 62 K HN 0.211 nan 8.250 nan 0.000 0.435 63 T N 2.277 116.639 114.554 -0.321 0.000 2.847 63 T HA 0.386 4.735 4.350 -0.001 0.000 0.291 63 T C -1.100 173.462 174.700 -0.229 0.000 0.998 63 T CA -0.576 61.379 62.100 -0.241 0.000 0.967 63 T CB 0.077 68.886 68.868 -0.098 0.000 0.954 63 T HN 0.336 nan 8.240 nan 0.000 0.441 64 F N 2.427 122.373 119.950 -0.006 0.000 2.427 64 F HA 0.434 4.960 4.527 -0.001 0.000 0.352 64 F C 0.914 176.708 175.800 -0.009 0.000 1.100 64 F CA -1.364 56.630 58.000 -0.009 0.000 1.191 64 F CB 0.459 39.453 39.000 -0.009 0.000 1.128 64 F HN 0.423 nan 8.300 nan 0.000 0.533 65 I N 5.369 126.047 120.570 0.181 0.000 2.241 65 I HA 0.042 4.211 4.170 -0.001 0.000 0.294 65 I C -0.182 175.973 176.117 0.064 0.000 1.145 65 I CA -0.465 60.889 61.300 0.090 0.000 1.261 65 I CB -0.073 37.957 38.000 0.051 0.000 1.475 65 I HN 0.268 nan 8.210 nan 0.000 0.533 66 L N 7.528 128.790 121.223 0.065 0.000 2.628 66 L HA -0.044 4.296 4.340 -0.001 0.000 0.292 66 L C -1.832 175.026 176.870 -0.019 0.000 1.250 66 L CA -0.283 54.573 54.840 0.027 0.000 0.892 66 L CB -0.426 41.658 42.059 0.042 0.000 1.138 66 L HN 0.250 nan 8.230 nan 0.000 0.502 67 P HA 0.088 nan 4.420 nan 0.000 0.272 67 P C -0.201 176.991 177.300 -0.180 0.000 1.240 67 P CA -0.089 62.859 63.100 -0.252 0.000 0.791 67 P CB 0.250 31.729 31.700 -0.368 0.000 0.978 68 H N 0.455 119.535 119.070 0.016 0.000 2.655 68 H HA -0.199 4.356 4.556 -0.001 0.000 0.313 68 H C 1.272 176.614 175.328 0.024 0.000 1.141 68 H CA 1.062 57.123 56.048 0.022 0.000 1.138 68 H CB -2.209 27.568 29.762 0.025 0.000 1.446 68 H HN 0.922 nan 8.280 nan 0.000 0.415 69 G N 0.340 109.178 108.800 0.063 0.000 2.225 69 G HA2 -0.447 3.513 3.960 -0.001 0.000 0.272 69 G HA3 -0.447 3.513 3.960 -0.001 0.000 0.272 69 G C 1.190 176.125 174.900 0.058 0.000 0.996 69 G CA 0.733 45.865 45.100 0.053 0.000 0.710 69 G HN 0.624 nan 8.290 nan 0.000 0.522 70 R N 0.334 120.877 120.500 0.071 0.000 2.362 70 R HA 0.317 4.657 4.340 -0.001 0.000 0.204 70 R C 1.770 178.100 176.300 0.050 0.000 1.088 70 R CA 0.792 56.931 56.100 0.065 0.000 1.121 70 R CB -0.542 29.804 30.300 0.077 0.000 0.954 70 R HN 1.328 nan 8.270 nan 0.000 0.478 71 G N 0.118 108.945 108.800 0.044 0.000 2.445 71 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.212 71 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.212 71 G C -0.462 174.467 174.900 0.048 0.000 1.217 71 G CA -0.361 44.765 45.100 0.042 0.000 1.002 71 G HN 0.296 nan 8.290 nan 0.000 0.574 72 T N -2.302 112.284 114.554 0.054 0.000 2.923 72 T HA 0.648 4.998 4.350 -0.001 0.000 0.311 72 T C -1.100 173.649 174.700 0.082 0.000 1.183 72 T CA -0.242 61.900 62.100 0.070 0.000 1.020 72 T CB 1.977 70.874 68.868 0.048 0.000 1.165 72 T HN 1.946 nan 8.240 nan 0.000 0.482 73 L N 2.784 124.085 121.223 0.131 0.000 2.343 73 L HA 0.607 4.947 4.340 -0.001 0.000 0.278 73 L C -0.982 175.959 176.870 0.118 0.000 0.996 73 L CA -0.224 54.703 54.840 0.144 0.000 0.831 73 L CB 1.421 43.602 42.059 0.203 0.000 1.232 73 L HN 1.009 nan 8.230 nan 0.000 0.413 74 T N 5.048 119.631 114.554 0.049 0.000 2.767 74 T HA 0.618 4.967 4.350 -0.001 0.000 0.284 74 T C -0.174 174.523 174.700 -0.005 0.000 0.973 74 T CA -0.368 61.723 62.100 -0.016 0.000 0.996 74 T CB 1.613 70.467 68.868 -0.022 0.000 0.927 74 T HN 0.537 nan 8.240 nan 0.000 0.456 75 V N 1.692 121.576 119.914 -0.050 0.000 2.925 75 V HA 0.803 4.922 4.120 -0.001 0.000 0.311 75 V C -2.868 173.188 176.094 -0.063 0.000 1.104 75 V CA -3.032 59.255 62.300 -0.022 0.000 0.954 75 V CB 2.118 33.963 31.823 0.037 0.000 1.022 75 V HN 0.565 nan 8.190 nan 0.000 0.427 76 P HA 0.533 nan 4.420 nan 0.000 0.272 76 P C -0.038 177.264 177.300 0.003 0.000 1.230 76 P CA 0.534 63.629 63.100 -0.010 0.000 0.788 76 P CB 1.545 33.239 31.700 -0.010 0.000 0.949 77 G N 0.591 109.403 108.800 0.020 0.000 2.721 77 G HA2 0.594 4.553 3.960 -0.001 0.000 0.296 77 G HA3 0.594 4.553 3.960 -0.001 0.000 0.296 77 G C -2.934 171.981 174.900 0.025 0.000 1.383 77 G CA -1.041 44.071 45.100 0.020 0.000 0.788 77 G HN 0.278 nan 8.290 nan 0.000 0.500 78 P HA 0.275 nan 4.420 nan 0.000 0.280 78 P C -0.640 176.670 177.300 0.017 0.000 1.278 78 P CA -0.395 62.716 63.100 0.017 0.000 0.787 78 P CB 0.518 32.226 31.700 0.014 0.000 1.163 79 E N 0.077 120.282 120.200 0.009 0.000 2.105 79 E HA 0.059 4.408 4.350 -0.001 0.000 0.285 79 E C 0.813 177.415 176.600 0.004 0.000 1.055 79 E CA 0.142 56.543 56.400 0.003 0.000 0.843 79 E CB 0.518 30.212 29.700 -0.010 0.000 1.067 79 E HN 0.363 nan 8.360 nan 0.000 0.398 80 S N 2.398 118.104 115.700 0.011 0.000 2.474 80 S HA -0.138 4.332 4.470 -0.001 0.000 0.235 80 S C 0.837 175.442 174.600 0.008 0.000 0.997 80 S CA 0.418 58.628 58.200 0.017 0.000 0.949 80 S CB 0.057 63.274 63.200 0.028 0.000 0.766 80 S HN 0.456 nan 8.310 nan 0.000 0.517 81 E N 1.925 122.119 120.200 -0.011 0.000 2.003 81 E HA 0.149 4.498 4.350 -0.001 0.000 0.279 81 E C -0.699 175.879 176.600 -0.036 0.000 1.132 81 E CA -0.138 56.240 56.400 -0.036 0.000 0.888 81 E CB 0.307 29.969 29.700 -0.064 0.000 1.056 81 E HN 0.606 nan 8.360 nan 0.000 0.399 82 D N 2.813 123.197 120.400 -0.026 0.000 2.500 82 D HA 0.022 4.661 4.640 -0.001 0.000 0.217 82 D C 0.053 176.339 176.300 -0.023 0.000 1.159 82 D CA -0.437 53.552 54.000 -0.018 0.000 0.828 82 D CB 0.110 40.910 40.800 0.000 0.000 1.039 82 D HN 0.311 nan 8.370 nan 0.000 0.512 83 R N 0.817 121.291 120.500 -0.044 0.000 2.694 83 R HA 0.449 4.789 4.340 -0.001 0.000 0.268 83 R C -2.297 173.961 176.300 -0.070 0.000 1.061 83 R CA -1.178 54.893 56.100 -0.048 0.000 1.133 83 R CB -0.786 29.447 30.300 -0.112 0.000 1.020 83 R HN -0.147 nan 8.270 nan 0.000 0.475 84 P HA 0.140 nan 4.420 nan 0.000 0.275 84 P C -0.761 176.499 177.300 -0.067 0.000 1.228 84 P CA -0.240 62.837 63.100 -0.037 0.000 0.786 84 P CB 0.567 32.263 31.700 -0.006 0.000 0.927 85 I N 2.079 122.615 120.570 -0.056 0.000 2.354 85 I HA 0.227 4.396 4.170 -0.001 0.000 0.286 85 I C 0.627 176.729 176.117 -0.025 0.000 1.007 85 I CA -1.010 60.253 61.300 -0.062 0.000 1.167 85 I CB 0.742 38.705 38.000 -0.062 0.000 1.320 85 I HN 0.377 nan 8.210 nan 0.000 0.458 86 A N 8.477 131.284 122.820 -0.022 0.000 3.004 86 A HA 0.436 4.755 4.320 -0.001 0.000 0.252 86 A C 0.163 177.749 177.584 0.004 0.000 1.802 86 A CA 0.259 52.292 52.037 -0.007 0.000 1.424 86 A CB -0.635 18.360 19.000 -0.007 0.000 1.005 86 A HN 0.660 nan 8.150 nan 0.000 0.631 87 L N -0.496 120.740 121.223 0.023 0.000 2.376 87 L HA 0.839 5.178 4.340 -0.001 0.000 0.258 87 L C -0.055 176.853 176.870 0.062 0.000 1.013 87 L CA -0.771 54.103 54.840 0.057 0.000 0.822 87 L CB 2.320 44.441 42.059 0.105 0.000 1.388 87 L HN 0.305 nan 8.230 nan 0.000 0.413 88 A N 1.200 124.040 122.820 0.034 0.000 2.475 88 A HA 0.729 5.049 4.320 -0.001 0.000 0.301 88 A C -0.682 176.783 177.584 -0.198 0.000 1.059 88 A CA -0.715 51.300 52.037 -0.038 0.000 0.710 88 A CB 1.568 20.542 19.000 -0.043 0.000 1.288 88 A HN 0.762 nan 8.150 nan 0.000 0.408 89 R N -0.164 120.130 120.500 -0.343 0.000 2.924 89 R HA 0.245 4.584 4.340 -0.001 0.000 0.272 89 R C 0.476 176.585 176.300 -0.318 0.000 1.012 89 R CA 0.888 56.635 56.100 -0.589 0.000 1.171 89 R CB 0.202 30.300 30.300 -0.336 0.000 1.086 89 R HN 0.703 nan 8.270 nan 0.000 0.489 90 T N -1.523 112.870 114.554 -0.268 0.000 3.192 90 T HA 0.428 4.777 4.350 -0.001 0.000 0.295 90 T C -1.147 173.410 174.700 -0.239 0.000 0.947 90 T CA 0.327 62.321 62.100 -0.177 0.000 0.916 90 T CB 0.422 69.233 68.868 -0.096 0.000 1.169 90 T HN 0.714 nan 8.240 nan 0.000 0.540 91 A N -0.453 122.218 122.820 -0.248 0.000 2.599 91 A HA 0.599 4.918 4.320 -0.001 0.000 0.294 91 A C 0.540 178.028 177.584 -0.161 0.000 1.055 91 A CA -0.366 51.484 52.037 -0.311 0.000 0.683 91 A CB 0.367 18.932 19.000 -0.726 0.000 1.278 91 A HN -0.001 nan 8.150 nan 0.000 0.412 92 V N 0.564 120.404 119.914 -0.123 0.000 2.667 92 V HA -0.014 4.105 4.120 -0.001 0.000 0.252 92 V C 1.602 177.700 176.094 0.006 0.000 1.065 92 V CA 1.960 64.230 62.300 -0.051 0.000 1.083 92 V CB -0.320 31.478 31.823 -0.043 0.000 0.692 92 V HN 0.847 nan 8.190 nan 0.000 0.468 93 S N 0.283 116.001 115.700 0.030 0.000 2.562 93 S HA 0.080 4.549 4.470 -0.001 0.000 0.281 93 S C 0.286 175.038 174.600 0.253 0.000 1.333 93 S CA -0.467 57.828 58.200 0.160 0.000 1.052 93 S CB 0.294 63.660 63.200 0.277 0.000 0.884 93 S HN 0.430 nan 8.310 nan 0.000 0.506 94 E N 1.672 121.981 120.200 0.183 0.000 2.392 94 E HA 0.297 4.646 4.350 -0.001 0.000 0.256 94 E C 1.125 177.810 176.600 0.142 0.000 1.145 94 E CA 0.865 57.357 56.400 0.153 0.000 0.929 94 E CB 0.619 30.367 29.700 0.080 0.000 0.998 94 E HN 1.083 nan 8.360 nan 0.000 0.442 95 G N 1.217 110.074 108.800 0.094 0.000 2.176 95 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.252 95 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.252 95 G C -0.251 174.577 174.900 -0.120 0.000 1.024 95 G CA 0.187 45.271 45.100 -0.026 0.000 0.755 95 G HN 0.262 nan 8.290 nan 0.000 0.507 96 F N -0.197 119.808 119.950 0.092 0.000 2.541 96 F HA 0.652 5.178 4.527 -0.001 0.000 0.331 96 F C -1.562 174.337 175.800 0.165 0.000 1.057 96 F CA -2.329 55.719 58.000 0.080 0.000 0.975 96 F CB 1.510 40.529 39.000 0.031 0.000 1.246 96 F HN -0.128 nan 8.300 nan 0.000 0.484 97 P HA 0.066 nan 4.420 nan 0.000 0.271 97 P C -1.479 176.045 177.300 0.373 0.000 1.238 97 P CA 0.311 63.590 63.100 0.298 0.000 0.794 97 P CB 0.267 32.087 31.700 0.200 0.000 0.959 98 H N -0.959 118.147 119.070 0.061 0.000 3.036 98 H HA 0.536 5.091 4.556 -0.001 0.000 0.295 98 H C -0.280 175.066 175.328 0.031 0.000 1.124 98 H CA -0.532 55.539 56.048 0.038 0.000 1.507 98 H CB 0.260 30.035 29.762 0.022 0.000 1.591 98 H HN 0.373 nan 8.280 nan 0.000 0.510 99 A N 3.996 126.865 122.820 0.081 0.000 2.466 99 A HA 0.355 4.674 4.320 -0.001 0.000 0.238 99 A C -2.213 175.397 177.584 0.043 0.000 1.074 99 A CA -1.129 50.943 52.037 0.058 0.000 0.774 99 A CB -0.025 18.990 19.000 0.025 0.000 1.015 99 A HN 0.391 nan 8.150 nan 0.000 0.498 100 P HA 0.128 nan 4.420 nan 0.000 0.271 100 P C 1.039 178.328 177.300 -0.018 0.000 1.226 100 P CA 0.326 63.422 63.100 -0.008 0.000 0.765 100 P CB 0.895 32.560 31.700 -0.058 0.000 0.835 101 T N 0.376 114.921 114.554 -0.015 0.000 2.812 101 T HA 0.037 4.387 4.350 -0.001 0.000 0.264 101 T C 1.111 175.796 174.700 -0.024 0.000 1.042 101 T CA 1.232 63.322 62.100 -0.016 0.000 1.140 101 T CB -0.604 68.259 68.868 -0.009 0.000 0.870 101 T HN 0.407 nan 8.240 nan 0.000 0.445 102 G N 0.448 109.230 108.800 -0.032 0.000 3.234 102 G HA2 0.456 4.416 3.960 -0.001 0.000 0.159 102 G HA3 0.456 4.416 3.960 -0.001 0.000 0.159 102 G C -1.401 173.456 174.900 -0.071 0.000 1.175 102 G CA -0.330 44.748 45.100 -0.037 0.000 0.900 102 G HN 0.270 nan 8.290 nan 0.000 0.621 103 D N 1.133 121.490 120.400 -0.071 0.000 2.365 103 D HA 0.290 4.929 4.640 -0.001 0.000 0.237 103 D C -0.826 175.377 176.300 -0.162 0.000 1.190 103 D CA -2.182 51.743 54.000 -0.125 0.000 0.867 103 D CB 1.646 42.402 40.800 -0.072 0.000 1.050 103 D HN -0.049 nan 8.370 nan 0.000 0.491 104 P HA -0.233 nan 4.420 nan 0.000 0.216 104 P C 1.777 178.956 177.300 -0.202 0.000 1.153 104 P CA 0.984 63.899 63.100 -0.309 0.000 0.858 104 P CB 0.169 31.493 31.700 -0.626 0.000 0.789 105 M N 0.030 119.446 119.600 -0.307 0.000 2.089 105 M HA -0.183 4.296 4.480 -0.001 0.000 0.257 105 M C 1.995 178.346 176.300 0.084 0.000 1.071 105 M CA 2.047 57.257 55.300 -0.149 0.000 1.096 105 M CB -1.254 31.208 32.600 -0.229 0.000 1.330 105 M HN 0.072 nan 8.290 nan 0.000 0.403 106 K N -0.777 119.686 120.400 0.105 0.000 2.262 106 K HA -0.039 4.280 4.320 -0.001 0.000 0.200 106 K C 1.307 178.016 176.600 0.183 0.000 1.049 106 K CA 0.518 56.916 56.287 0.185 0.000 0.979 106 K CB 0.099 32.673 32.500 0.125 0.000 0.773 106 K HN 0.256 nan 8.250 nan 0.000 0.474 107 D N 0.543 121.008 120.400 0.108 0.000 2.347 107 D HA -0.020 4.619 4.640 -0.001 0.000 0.215 107 D C 0.816 177.192 176.300 0.127 0.000 0.976 107 D CA 0.799 54.858 54.000 0.099 0.000 0.884 107 D CB 0.202 41.013 40.800 0.018 0.000 0.915 107 D HN 0.355 nan 8.370 nan 0.000 0.526 108 G N 1.139 110.058 108.800 0.197 0.000 2.314 108 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.292 108 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.292 108 G C 0.326 175.186 174.900 -0.066 0.000 1.059 108 G CA 0.583 45.778 45.100 0.157 0.000 0.982 108 G HN 0.399 nan 8.290 nan 0.000 0.505 109 V N -2.963 116.957 119.914 0.011 0.000 2.914 109 V HA 1.014 5.134 4.120 -0.001 0.000 0.314 109 V C 1.337 177.480 176.094 0.082 0.000 1.084 109 V CA 0.153 62.450 62.300 -0.004 0.000 0.963 109 V CB 1.404 33.223 31.823 -0.007 0.000 1.025 109 V HN 2.307 nan 8.190 nan 0.000 0.432 110 G N 3.474 112.309 108.800 0.057 0.000 2.547 110 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.271 110 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.271 110 G C -1.390 173.547 174.900 0.062 0.000 1.209 110 G CA 0.307 45.457 45.100 0.083 0.000 0.959 110 G HN 0.800 nan 8.290 nan 0.000 0.563 111 P HA 0.141 nan 4.420 nan 0.000 0.223 111 P C 1.358 178.678 177.300 0.033 0.000 1.144 111 P CA 2.520 65.596 63.100 -0.040 0.000 0.783 111 P CB -0.089 31.481 31.700 -0.217 0.000 0.771 112 A N -1.746 121.158 122.820 0.139 0.000 2.423 112 A HA 0.240 4.560 4.320 -0.001 0.000 0.246 112 A C 0.873 178.568 177.584 0.186 0.000 1.278 112 A CA -0.003 52.129 52.037 0.158 0.000 0.903 112 A CB -0.454 18.657 19.000 0.186 0.000 0.997 112 A HN 0.028 nan 8.150 nan 0.000 0.510 113 S N 1.513 117.276 115.700 0.105 0.000 2.568 113 S HA 0.331 4.801 4.470 -0.001 0.000 0.282 113 S C -0.173 174.508 174.600 0.136 0.000 1.338 113 S CA 0.125 58.340 58.200 0.026 0.000 1.045 113 S CB 0.127 63.304 63.200 -0.038 0.000 0.873 113 S HN 0.674 nan 8.310 nan 0.000 0.516 114 W N -0.062 121.257 121.300 0.031 0.000 3.062 114 W HA 0.723 5.382 4.660 -0.001 0.000 0.336 114 W C -1.987 174.543 176.519 0.019 0.000 1.224 114 W CA -1.041 56.321 57.345 0.028 0.000 1.159 114 W CB 0.372 29.852 29.460 0.034 0.000 1.454 114 W HN 0.277 nan 8.180 nan 0.000 0.569 115 V N 1.901 122.021 119.914 0.343 0.000 2.667 115 V HA 0.545 4.665 4.120 -0.001 0.000 0.308 115 V C 0.445 176.772 176.094 0.388 0.000 1.048 115 V CA -0.863 61.543 62.300 0.177 0.000 0.928 115 V CB 1.405 33.290 31.823 0.104 0.000 1.004 115 V HN 0.701 nan 8.190 nan 0.000 0.444 116 A N 5.250 128.214 122.820 0.239 0.000 2.906 116 A HA 0.358 4.677 4.320 -0.001 0.000 0.289 116 A C 0.537 178.230 177.584 0.181 0.000 1.675 116 A CA -0.061 52.160 52.037 0.307 0.000 1.372 116 A CB -0.630 18.481 19.000 0.184 0.000 1.091 116 A HN 0.795 nan 8.150 nan 0.000 0.579 117 R N 0.814 121.421 120.500 0.177 0.000 2.573 117 R HA 0.384 4.723 4.340 -0.001 0.000 0.272 117 R C 0.447 176.794 176.300 0.078 0.000 1.009 117 R CA -0.977 55.187 56.100 0.107 0.000 1.059 117 R CB 1.109 31.467 30.300 0.097 0.000 1.112 117 R HN 0.745 nan 8.270 nan 0.000 0.517 118 R N 1.382 121.918 120.500 0.059 0.000 2.481 118 R HA -0.165 4.174 4.340 -0.001 0.000 0.291 118 R C -0.403 175.917 176.300 0.034 0.000 0.934 118 R CA 0.538 56.665 56.100 0.046 0.000 1.116 118 R CB 0.176 30.501 30.300 0.042 0.000 0.895 118 R HN 0.544 nan 8.270 nan 0.000 0.410 119 D N 5.695 126.110 120.400 0.025 0.000 2.994 119 D HA 0.193 4.832 4.640 -0.001 0.000 0.240 119 D C -0.742 175.559 176.300 0.003 0.000 1.195 119 D CA 0.037 54.040 54.000 0.004 0.000 0.957 119 D CB -0.136 40.661 40.800 -0.004 0.000 1.105 119 D HN 0.336 nan 8.370 nan 0.000 0.477 120 L N 0.612 121.842 121.223 0.011 0.000 2.479 120 L HA 0.573 4.913 4.340 -0.001 0.000 0.255 120 L C -2.458 174.424 176.870 0.021 0.000 1.026 120 L CA -2.260 52.588 54.840 0.013 0.000 0.842 120 L CB 2.544 44.615 42.059 0.019 0.000 1.444 120 L HN -0.075 nan 8.230 nan 0.000 0.409 121 P HA 0.134 nan 4.420 nan 0.000 0.282 121 P C -0.996 176.327 177.300 0.039 0.000 1.249 121 P CA -0.330 62.793 63.100 0.038 0.000 0.806 121 P CB 1.342 33.066 31.700 0.039 0.000 0.984 122 E N 1.595 121.827 120.200 0.052 0.000 2.376 122 E HA 0.185 4.534 4.350 -0.001 0.000 0.266 122 E C -0.997 175.626 176.600 0.037 0.000 1.009 122 E CA -0.077 56.353 56.400 0.051 0.000 0.902 122 E CB -0.113 29.621 29.700 0.057 0.000 0.972 122 E HN 0.211 nan 8.360 nan 0.000 0.439 123 L N 5.840 127.082 121.223 0.031 0.000 2.265 123 L HA 0.221 4.560 4.340 -0.001 0.000 0.289 123 L C -0.062 176.814 176.870 0.010 0.000 1.033 123 L CA -0.377 54.438 54.840 -0.041 0.000 0.814 123 L CB 0.797 42.731 42.059 -0.208 0.000 1.203 123 L HN 0.670 nan 8.230 nan 0.000 0.423 124 D N 2.589 122.990 120.400 0.002 0.000 2.278 124 D HA -0.048 4.591 4.640 -0.001 0.000 0.240 124 D C 1.253 177.567 176.300 0.023 0.000 1.347 124 D CA 0.435 54.441 54.000 0.009 0.000 0.945 124 D CB 0.390 41.187 40.800 -0.005 0.000 1.175 124 D HN 0.539 nan 8.370 nan 0.000 0.519 125 G N -1.305 107.424 108.800 -0.119 0.000 2.450 125 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.220 125 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.220 125 G C 1.199 175.991 174.900 -0.179 0.000 1.130 125 G CA 0.683 45.670 45.100 -0.188 0.000 0.760 125 G HN 0.653 nan 8.290 nan 0.000 0.557 126 H N 0.078 119.154 119.070 0.010 0.000 2.524 126 H HA 0.244 4.799 4.556 -0.001 0.000 0.280 126 H C 2.067 177.381 175.328 -0.022 0.000 1.018 126 H CA 0.348 56.355 56.048 -0.068 0.000 1.165 126 H CB 0.069 29.645 29.762 -0.310 0.000 1.411 126 H HN 0.436 nan 8.280 nan 0.000 0.569 127 G N 0.979 109.746 108.800 -0.055 0.000 2.159 127 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.256 127 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.256 127 G C -0.065 174.881 174.900 0.076 0.000 0.977 127 G CA -0.068 44.901 45.100 -0.218 0.000 0.652 127 G HN 0.576 nan 8.290 nan 0.000 0.531 128 H N -0.062 118.951 119.070 -0.095 0.000 2.502 128 H HA 0.396 4.951 4.556 -0.001 0.000 0.338 128 H C 0.151 175.440 175.328 -0.066 0.000 1.155 128 H CA -1.118 54.896 56.048 -0.056 0.000 1.237 128 H CB 0.770 30.530 29.762 -0.003 0.000 1.534 128 H HN 0.095 nan 8.280 nan 0.000 0.523 129 N N 1.912 120.647 118.700 0.057 0.000 2.359 129 N HA -0.098 4.641 4.740 -0.001 0.000 0.261 129 N C 1.207 176.734 175.510 0.028 0.000 1.267 129 N CA 0.284 53.347 53.050 0.021 0.000 0.864 129 N CB 0.749 39.233 38.487 -0.005 0.000 1.063 129 N HN 0.581 nan 8.380 nan 0.000 0.474 130 K N 2.636 123.056 120.400 0.033 0.000 2.032 130 K HA -0.023 4.297 4.320 -0.001 0.000 0.209 130 K C 0.103 176.717 176.600 0.023 0.000 1.048 130 K CA 1.001 57.307 56.287 0.031 0.000 0.927 130 K CB 0.144 32.671 32.500 0.045 0.000 0.712 130 K HN 0.529 nan 8.250 nan 0.000 0.441 131 I N 1.499 122.110 120.570 0.067 0.000 2.460 131 I HA 0.229 4.398 4.170 -0.001 0.000 0.298 131 I C -0.627 175.492 176.117 0.005 0.000 0.989 131 I CA -0.667 60.697 61.300 0.107 0.000 1.173 131 I CB 1.825 40.015 38.000 0.316 0.000 1.338 131 I HN 0.047 nan 8.210 nan 0.000 0.456 132 K N 5.605 125.916 120.400 -0.150 0.000 2.532 132 K HA 0.467 4.787 4.320 -0.001 0.000 0.265 132 K C -2.809 173.377 176.600 -0.690 0.000 0.948 132 K CA -1.753 54.275 56.287 -0.432 0.000 0.842 132 K CB 2.447 34.749 32.500 -0.330 0.000 1.392 132 K HN 0.151 nan 8.250 nan 0.000 0.436 133 P HA 0.166 nan 4.420 nan 0.000 0.275 133 P C 0.620 177.652 177.300 -0.446 0.000 1.228 133 P CA -0.215 62.250 63.100 -1.058 0.000 0.786 133 P CB 0.535 31.615 31.700 -1.033 0.000 0.927 134 M N 1.261 120.722 119.600 -0.231 0.000 2.144 134 M HA -0.248 4.231 4.480 -0.001 0.000 0.260 134 M C 1.681 177.940 176.300 -0.068 0.000 1.067 134 M CA 2.065 57.318 55.300 -0.079 0.000 1.095 134 M CB -0.594 32.026 32.600 0.034 0.000 1.365 134 M HN 0.458 nan 8.290 nan 0.000 0.406 135 K N 0.179 120.518 120.400 -0.102 0.000 2.015 135 K HA -0.204 4.115 4.320 -0.001 0.000 0.220 135 K C 1.731 178.280 176.600 -0.084 0.000 1.055 135 K CA 1.979 58.221 56.287 -0.075 0.000 0.951 135 K CB -0.295 32.150 32.500 -0.091 0.000 0.725 135 K HN 0.352 nan 8.250 nan 0.000 0.449 136 A N 0.144 122.871 122.820 -0.155 0.000 2.238 136 A HA 0.217 4.536 4.320 -0.001 0.000 0.208 136 A C 0.642 178.158 177.584 -0.114 0.000 1.177 136 A CA 0.508 52.462 52.037 -0.138 0.000 0.804 136 A CB 0.075 18.960 19.000 -0.193 0.000 0.823 136 A HN 0.284 nan 8.150 nan 0.000 0.482 137 A N 0.726 123.481 122.820 -0.107 0.000 2.444 137 A HA 0.652 4.972 4.320 -0.001 0.000 0.332 137 A C 0.591 178.257 177.584 0.138 0.000 1.430 137 A CA 0.098 52.095 52.037 -0.066 0.000 0.975 137 A CB -0.569 18.261 19.000 -0.283 0.000 1.147 137 A HN 0.985 nan 8.150 nan 0.000 0.524 138 A N 1.641 124.542 122.820 0.136 0.000 2.520 138 A HA 0.488 4.807 4.320 -0.001 0.000 0.245 138 A C 1.645 179.364 177.584 0.225 0.000 1.072 138 A CA 0.856 52.978 52.037 0.143 0.000 0.761 138 A CB -0.350 18.702 19.000 0.086 0.000 1.004 138 A HN 2.570 nan 8.150 nan 0.000 0.499 139 G N 1.507 110.389 108.800 0.137 0.000 2.363 139 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.238 139 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.238 139 G C 0.180 175.140 174.900 0.101 0.000 1.062 139 G CA 0.318 45.453 45.100 0.059 0.000 0.629 139 G HN 0.754 nan 8.290 nan 0.000 0.514 140 F N 4.076 124.095 119.950 0.115 0.000 2.529 140 F HA 0.566 5.092 4.527 -0.001 0.000 0.365 140 F C 1.283 177.212 175.800 0.214 0.000 1.102 140 F CA 0.809 58.900 58.000 0.151 0.000 1.271 140 F CB 0.556 39.588 39.000 0.052 0.000 1.120 140 F HN 0.571 nan 8.300 nan 0.000 0.579 141 H N -0.311 118.823 119.070 0.107 0.000 2.981 141 H HA 0.431 4.987 4.556 -0.001 0.000 0.327 141 H C -1.617 173.751 175.328 0.066 0.000 1.342 141 H CA -1.267 54.824 56.048 0.072 0.000 1.123 141 H CB 0.304 30.079 29.762 0.022 0.000 1.851 141 H HN 0.256 nan 8.280 nan 0.000 0.531 142 V N 2.406 122.306 119.914 -0.024 0.000 2.508 142 V HA 0.090 4.209 4.120 -0.001 0.000 0.281 142 V C 1.289 177.291 176.094 -0.155 0.000 1.041 142 V CA 0.871 63.125 62.300 -0.077 0.000 1.016 142 V CB 0.947 32.782 31.823 0.021 0.000 0.984 142 V HN 0.910 nan 8.190 nan 0.000 0.478 143 S N 3.031 118.596 115.700 -0.225 0.000 2.505 143 S HA 0.619 5.089 4.470 -0.001 0.000 0.216 143 S C 0.417 174.992 174.600 -0.043 0.000 1.018 143 S CA 0.303 58.410 58.200 -0.154 0.000 0.911 143 S CB 0.631 63.688 63.200 -0.239 0.000 0.818 143 S HN 1.187 nan 8.310 nan 0.000 0.497 144 A N -0.093 122.706 122.820 -0.036 0.000 2.594 144 A HA 0.755 5.074 4.320 -0.001 0.000 0.296 144 A C 0.200 177.783 177.584 -0.002 0.000 1.061 144 A CA -0.196 51.835 52.037 -0.010 0.000 0.689 144 A CB 0.591 19.584 19.000 -0.012 0.000 1.280 144 A HN 1.743 nan 8.150 nan 0.000 0.406 145 G N 0.351 109.155 108.800 0.007 0.000 2.746 145 G HA2 0.322 4.281 3.960 -0.001 0.000 0.685 145 G HA3 0.322 4.281 3.960 -0.001 0.000 0.685 145 G C -0.369 174.542 174.900 0.019 0.000 1.350 145 G CA -0.080 45.028 45.100 0.013 0.000 0.837 145 G HN 1.873 nan 8.290 nan 0.000 0.564 146 K N 0.725 121.139 120.400 0.022 0.000 2.419 146 K HA 0.207 4.527 4.320 -0.001 0.000 0.282 146 K C 0.762 177.382 176.600 0.033 0.000 1.056 146 K CA -0.083 56.221 56.287 0.027 0.000 1.035 146 K CB 0.306 32.823 32.500 0.028 0.000 0.921 146 K HN 0.668 nan 8.250 nan 0.000 0.472 147 N N 6.631 125.353 118.700 0.036 0.000 2.452 147 N HA 0.020 4.759 4.740 -0.001 0.000 0.266 147 N C -1.725 173.815 175.510 0.049 0.000 1.209 147 N CA -1.605 51.471 53.050 0.044 0.000 0.929 147 N CB 0.955 39.470 38.487 0.047 0.000 1.063 147 N HN 0.488 nan 8.380 nan 0.000 0.472 148 P HA -0.038 nan 4.420 nan 0.000 0.221 148 P C 0.647 177.987 177.300 0.067 0.000 1.150 148 P CA 0.567 63.705 63.100 0.063 0.000 0.800 148 P CB 0.379 32.122 31.700 0.072 0.000 0.787 149 I N 0.525 121.137 120.570 0.070 0.000 2.826 149 I HA 0.014 4.183 4.170 -0.001 0.000 0.295 149 I C 1.619 177.770 176.117 0.057 0.000 1.213 149 I CA 1.540 62.882 61.300 0.071 0.000 1.436 149 I CB -0.488 37.556 38.000 0.073 0.000 1.348 149 I HN 0.217 nan 8.210 nan 0.000 0.570 150 G N 5.224 114.057 108.800 0.055 0.000 2.175 150 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.244 150 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.244 150 G C 0.005 174.928 174.900 0.038 0.000 0.982 150 G CA -0.495 44.630 45.100 0.043 0.000 0.641 150 G HN 0.467 nan 8.290 nan 0.000 0.527 151 L N 2.197 123.447 121.223 0.045 0.000 2.357 151 L HA 0.482 4.821 4.340 -0.001 0.000 0.273 151 L C -1.589 175.303 176.870 0.037 0.000 1.080 151 L CA -2.275 52.589 54.840 0.041 0.000 0.803 151 L CB 1.499 43.587 42.059 0.049 0.000 1.174 151 L HN -0.055 nan 8.230 nan 0.000 0.443 152 P HA 0.100 nan 4.420 nan 0.000 0.279 152 P C -0.914 176.397 177.300 0.019 0.000 1.239 152 P CA -0.241 62.866 63.100 0.012 0.000 0.789 152 P CB 1.409 33.112 31.700 0.006 0.000 0.933 153 V N 4.744 124.652 119.914 -0.010 0.000 2.370 153 V HA 0.364 4.483 4.120 -0.001 0.000 0.279 153 V C 0.868 176.911 176.094 -0.085 0.000 1.029 153 V CA -0.454 61.842 62.300 -0.007 0.000 0.870 153 V CB 0.894 32.729 31.823 0.020 0.000 0.984 153 V HN 0.542 nan 8.190 nan 0.000 0.451 154 R N 2.760 123.260 120.500 -0.001 0.000 2.532 154 R HA 0.698 5.037 4.340 -0.001 0.000 0.295 154 R C 0.234 176.505 176.300 -0.049 0.000 0.968 154 R CA -0.290 55.813 56.100 0.005 0.000 0.916 154 R CB 1.789 32.198 30.300 0.182 0.000 1.124 154 R HN 0.865 nan 8.270 nan 0.000 0.463 155 G N 0.425 109.190 108.800 -0.059 0.000 2.511 155 G HA2 0.194 4.153 3.960 -0.001 0.000 0.316 155 G HA3 0.194 4.153 3.960 -0.001 0.000 0.316 155 G C 0.961 175.867 174.900 0.011 0.000 1.210 155 G CA -0.521 44.586 45.100 0.011 0.000 0.969 155 G HN 0.969 nan 8.290 nan 0.000 0.492 156 C N -0.552 118.759 119.300 0.020 0.000 2.422 156 C HA -0.021 4.438 4.460 -0.001 0.000 0.286 156 C C 1.708 176.774 174.990 0.126 0.000 1.412 156 C CA 0.822 59.899 59.018 0.098 0.000 1.786 156 C CB -0.865 26.918 27.740 0.072 0.000 1.835 156 C HN 0.691 nan 8.230 nan 0.000 0.533 157 D N 0.964 121.422 120.400 0.095 0.000 2.336 157 D HA -0.009 4.630 4.640 -0.001 0.000 0.229 157 D C 1.339 177.683 176.300 0.073 0.000 1.061 157 D CA 0.199 54.243 54.000 0.074 0.000 0.875 157 D CB -0.569 40.266 40.800 0.057 0.000 0.904 157 D HN 0.694 nan 8.370 nan 0.000 0.525 158 L N -1.410 119.881 121.223 0.114 0.000 4.988 158 L HA -0.207 4.132 4.340 -0.001 0.000 0.439 158 L C -0.196 176.707 176.870 0.056 0.000 1.080 158 L CA 1.077 55.981 54.840 0.106 0.000 1.018 158 L CB -1.294 40.805 42.059 0.066 0.000 1.945 158 L HN 0.140 nan 8.230 nan 0.000 0.782 159 E N 0.682 120.899 120.200 0.028 0.000 2.231 159 E HA 0.476 4.825 4.350 -0.001 0.000 0.277 159 E C 0.272 176.841 176.600 -0.052 0.000 0.999 159 E CA -0.732 55.662 56.400 -0.009 0.000 0.827 159 E CB 1.772 31.462 29.700 -0.016 0.000 1.101 159 E HN 0.171 nan 8.360 nan 0.000 0.393 160 I N 1.671 122.205 120.570 -0.060 0.000 2.683 160 I HA -0.078 4.091 4.170 -0.001 0.000 0.286 160 I C 1.023 177.025 176.117 -0.191 0.000 1.175 160 I CA 0.491 61.729 61.300 -0.103 0.000 1.429 160 I CB 0.676 38.636 38.000 -0.066 0.000 1.371 160 I HN 0.558 nan 8.210 nan 0.000 0.569 161 A N 4.830 127.443 122.820 -0.346 0.000 2.469 161 A HA 0.651 4.970 4.320 -0.001 0.000 0.245 161 A C 0.647 177.969 177.584 -0.435 0.000 1.221 161 A CA 0.434 52.137 52.037 -0.556 0.000 0.946 161 A CB 0.264 18.469 19.000 -1.324 0.000 1.049 161 A HN 0.950 nan 8.150 nan 0.000 0.529 162 G N -0.047 108.603 108.800 -0.250 0.000 2.368 162 G HA2 0.408 4.367 3.960 -0.001 0.000 0.269 162 G HA3 0.408 4.367 3.960 -0.001 0.000 0.269 162 G C -1.516 173.351 174.900 -0.056 0.000 1.291 162 G CA -0.203 44.826 45.100 -0.119 0.000 0.903 162 G HN 0.790 nan 8.290 nan 0.000 0.483 163 K N -1.084 119.313 120.400 -0.005 0.000 2.523 163 K HA 0.702 5.021 4.320 -0.001 0.000 0.257 163 K C -1.123 175.506 176.600 0.049 0.000 0.932 163 K CA -0.960 55.339 56.287 0.019 0.000 0.812 163 K CB 2.544 35.053 32.500 0.015 0.000 1.326 163 K HN 0.503 nan 8.250 nan 0.000 0.433 164 V N 3.025 122.975 119.914 0.061 0.000 2.439 164 V HA 0.026 4.146 4.120 -0.001 0.000 0.271 164 V C 0.904 177.046 176.094 0.079 0.000 1.040 164 V CA -0.242 62.107 62.300 0.081 0.000 1.002 164 V CB 0.764 32.639 31.823 0.086 0.000 1.000 164 V HN 0.718 nan 8.190 nan 0.000 0.477 165 V N 0.300 120.269 119.914 0.092 0.000 3.319 165 V HA 0.552 4.671 4.120 -0.001 0.000 0.317 165 V C 0.041 176.203 176.094 0.112 0.000 1.411 165 V CA 0.174 62.527 62.300 0.088 0.000 1.112 165 V CB 0.013 31.883 31.823 0.077 0.000 1.031 165 V HN 0.833 nan 8.190 nan 0.000 0.448 166 D N -0.972 119.514 120.400 0.144 0.000 3.064 166 D HA 0.357 4.996 4.640 -0.001 0.000 0.288 166 D C -1.710 174.732 176.300 0.238 0.000 1.140 166 D CA -0.407 53.693 54.000 0.168 0.000 0.725 166 D CB 1.069 41.972 40.800 0.172 0.000 1.295 166 D HN 0.129 nan 8.370 nan 0.000 0.448 167 I N 1.208 121.912 120.570 0.223 0.000 2.465 167 I HA 0.422 4.591 4.170 -0.001 0.000 0.291 167 I C -0.744 175.557 176.117 0.307 0.000 1.014 167 I CA -0.736 60.724 61.300 0.266 0.000 1.093 167 I CB 1.573 39.669 38.000 0.160 0.000 1.267 167 I HN 0.239 nan 8.210 nan 0.000 0.431 168 W N 5.932 127.293 121.300 0.102 0.000 2.335 168 W HA 0.524 5.183 4.660 -0.001 0.000 0.307 168 W C -0.454 176.105 176.519 0.068 0.000 1.117 168 W CA -0.500 56.907 57.345 0.103 0.000 1.228 168 W CB 1.215 30.801 29.460 0.210 0.000 1.240 168 W HN 0.011 nan 8.180 nan 0.000 0.468 169 V N 3.735 123.698 119.914 0.082 0.000 2.532 169 V HA 0.166 4.285 4.120 -0.001 0.000 0.295 169 V C -0.060 176.001 176.094 -0.055 0.000 1.041 169 V CA -0.942 61.346 62.300 -0.021 0.000 0.926 169 V CB 1.796 33.505 31.823 -0.190 0.000 0.992 169 V HN 0.339 nan 8.190 nan 0.000 0.457 170 D N 3.803 124.192 120.400 -0.019 0.000 2.393 170 D HA 0.158 4.798 4.640 -0.001 0.000 0.232 170 D C 1.035 177.304 176.300 -0.052 0.000 1.192 170 D CA -0.359 53.635 54.000 -0.010 0.000 0.882 170 D CB 0.990 41.797 40.800 0.013 0.000 1.038 170 D HN 0.265 nan 8.370 nan 0.000 0.499 171 I N 5.658 126.151 120.570 -0.128 0.000 2.076 171 I HA -0.196 3.973 4.170 -0.001 0.000 0.237 171 I C -0.605 175.567 176.117 0.091 0.000 1.059 171 I CA 0.990 62.209 61.300 -0.136 0.000 1.317 171 I CB -2.534 35.379 38.000 -0.144 0.000 1.037 171 I HN 0.391 nan 8.210 nan 0.000 0.398 172 P HA -0.170 nan 4.420 nan 0.000 0.216 172 P C 1.492 178.842 177.300 0.084 0.000 1.154 172 P CA 1.540 64.685 63.100 0.076 0.000 0.865 172 P CB -0.032 31.688 31.700 0.033 0.000 0.789 173 E N -1.188 119.053 120.200 0.068 0.000 2.385 173 E HA -0.029 4.321 4.350 -0.001 0.000 0.194 173 E C 0.442 177.102 176.600 0.099 0.000 1.013 173 E CA 0.288 56.725 56.400 0.063 0.000 0.866 173 E CB -0.270 29.450 29.700 0.034 0.000 0.832 173 E HN 0.351 nan 8.360 nan 0.000 0.500 174 Q N -0.318 119.584 119.800 0.169 0.000 2.463 174 Q HA -0.224 4.116 4.340 -0.001 0.000 0.299 174 Q C -0.408 175.688 176.000 0.159 0.000 1.353 174 Q CA 0.518 56.497 55.803 0.293 0.000 0.828 174 Q CB -1.670 27.211 28.738 0.239 0.000 1.157 174 Q HN 0.133 nan 8.270 nan 0.000 0.436 175 M N -0.052 119.606 119.600 0.097 0.000 2.383 175 M HA 0.579 5.059 4.480 -0.001 0.000 0.325 175 M C -0.724 175.598 176.300 0.037 0.000 1.092 175 M CA -0.205 55.123 55.300 0.048 0.000 0.961 175 M CB 1.736 34.346 32.600 0.016 0.000 1.672 175 M HN 0.193 nan 8.290 nan 0.000 0.438 176 A N 4.764 127.604 122.820 0.033 0.000 2.396 176 A HA 0.412 4.732 4.320 -0.001 0.000 0.279 176 A C 0.601 178.169 177.584 -0.026 0.000 1.165 176 A CA -0.199 51.862 52.037 0.040 0.000 0.824 176 A CB 0.115 19.144 19.000 0.049 0.000 1.100 176 A HN 0.928 nan 8.150 nan 0.000 0.516 177 R N 1.247 121.719 120.500 -0.045 0.000 2.225 177 R HA 0.245 4.584 4.340 -0.001 0.000 0.194 177 R C -0.852 175.066 176.300 -0.637 0.000 0.957 177 R CA 0.819 56.718 56.100 -0.334 0.000 1.042 177 R CB 0.145 30.235 30.300 -0.349 0.000 1.004 177 R HN 0.689 nan 8.270 nan 0.000 0.509 178 F N -0.469 119.529 119.950 0.080 0.000 2.645 178 F HA 0.461 4.987 4.527 -0.001 0.000 0.310 178 F C -0.486 175.353 175.800 0.066 0.000 1.102 178 F CA -0.853 57.155 58.000 0.013 0.000 0.952 178 F CB 1.525 40.446 39.000 -0.132 0.000 1.326 178 F HN -0.344 nan 8.300 nan 0.000 0.456 179 L N 1.603 122.969 121.223 0.238 0.000 2.325 179 L HA 0.417 4.757 4.340 -0.001 0.000 0.281 179 L C -0.508 176.433 176.870 0.118 0.000 1.004 179 L CA -0.589 54.359 54.840 0.181 0.000 0.823 179 L CB 1.928 44.067 42.059 0.133 0.000 1.236 179 L HN 0.656 nan 8.230 nan 0.000 0.415 180 E N 3.095 123.386 120.200 0.153 0.000 2.194 180 E HA 0.358 4.708 4.350 -0.001 0.000 0.284 180 E C -1.344 175.310 176.600 0.090 0.000 1.035 180 E CA -0.508 55.936 56.400 0.072 0.000 0.836 180 E CB 1.231 31.071 29.700 0.233 0.000 1.070 180 E HN 0.284 nan 8.360 nan 0.000 0.401 181 V N 4.825 124.776 119.914 0.062 0.000 2.459 181 V HA 0.211 4.330 4.120 -0.001 0.000 0.295 181 V C -0.125 176.010 176.094 0.068 0.000 1.029 181 V CA -0.742 61.613 62.300 0.091 0.000 0.874 181 V CB 1.531 33.453 31.823 0.165 0.000 0.985 181 V HN 0.745 nan 8.190 nan 0.000 0.438 182 E N 4.510 124.742 120.200 0.054 0.000 2.167 182 E HA 0.477 4.826 4.350 -0.001 0.000 0.284 182 E C -0.567 176.046 176.600 0.021 0.000 1.016 182 E CA -0.455 55.966 56.400 0.035 0.000 0.817 182 E CB 0.900 30.618 29.700 0.030 0.000 1.080 182 E HN 0.583 nan 8.360 nan 0.000 0.397 183 L N 3.884 125.119 121.223 0.021 0.000 2.540 183 L HA 0.171 4.510 4.340 -0.001 0.000 0.215 183 L C 1.906 178.770 176.870 -0.011 0.000 1.204 183 L CA -0.194 54.649 54.840 0.004 0.000 0.841 183 L CB 0.115 42.188 42.059 0.024 0.000 1.420 183 L HN 0.630 nan 8.230 nan 0.000 0.519 184 K N 0.434 120.823 120.400 -0.020 0.000 2.057 184 K HA -0.164 4.155 4.320 -0.001 0.000 0.206 184 K C 1.199 177.794 176.600 -0.009 0.000 1.050 184 K CA 1.577 57.853 56.287 -0.018 0.000 0.935 184 K CB -0.092 32.395 32.500 -0.021 0.000 0.715 184 K HN 0.760 nan 8.250 nan 0.000 0.439 185 D N -0.674 119.723 120.400 -0.006 0.000 2.346 185 D HA -0.013 4.627 4.640 -0.001 0.000 0.248 185 D C 0.955 177.253 176.300 -0.004 0.000 1.173 185 D CA 0.897 54.894 54.000 -0.005 0.000 0.878 185 D CB -0.108 40.688 40.800 -0.006 0.000 0.919 185 D HN 0.499 nan 8.370 nan 0.000 0.513 186 G N 0.446 109.244 108.800 -0.002 0.000 2.257 186 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.267 186 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.267 186 G C 0.529 175.431 174.900 0.002 0.000 0.984 186 G CA 0.858 45.959 45.100 0.001 0.000 0.626 186 G HN 0.843 nan 8.290 nan 0.000 0.540 187 S N -0.118 115.580 115.700 -0.002 0.000 2.645 187 S HA 0.742 5.211 4.470 -0.001 0.000 0.266 187 S C 0.243 174.841 174.600 -0.003 0.000 1.258 187 S CA 0.758 58.953 58.200 -0.008 0.000 0.990 187 S CB 1.847 65.035 63.200 -0.021 0.000 0.967 187 S HN 1.648 nan 8.310 nan 0.000 0.556 188 T N -1.016 113.530 114.554 -0.014 0.000 2.930 188 T HA 0.799 5.148 4.350 -0.001 0.000 0.290 188 T C -0.936 173.723 174.700 -0.068 0.000 1.052 188 T CA -1.128 60.963 62.100 -0.015 0.000 1.017 188 T CB 1.295 70.168 68.868 0.007 0.000 1.137 188 T HN 0.660 nan 8.240 nan 0.000 0.511 189 R N 0.794 121.246 120.500 -0.078 0.000 2.725 189 R HA 0.525 4.864 4.340 -0.001 0.000 0.277 189 R C -1.005 175.166 176.300 -0.215 0.000 0.987 189 R CA -0.863 55.139 56.100 -0.163 0.000 0.901 189 R CB 1.883 32.114 30.300 -0.116 0.000 1.207 189 R HN 0.708 nan 8.270 nan 0.000 0.463 190 L N 2.436 123.434 121.223 -0.375 0.000 2.334 190 L HA 0.459 4.798 4.340 -0.001 0.000 0.277 190 L C -0.262 176.496 176.870 -0.187 0.000 1.075 190 L CA -0.820 53.752 54.840 -0.447 0.000 0.804 190 L CB 0.716 42.167 42.059 -1.012 0.000 1.174 190 L HN 0.128 nan 8.230 nan 0.000 0.438 191 L N 4.123 125.357 121.223 0.018 0.000 2.349 191 L HA 0.438 4.777 4.340 -0.001 0.000 0.278 191 L C -2.263 174.737 176.870 0.217 0.000 0.996 191 L CA -1.779 53.104 54.840 0.073 0.000 0.825 191 L CB 1.719 43.798 42.059 0.033 0.000 1.243 191 L HN 0.233 nan 8.230 nan 0.000 0.412 192 P HA -0.053 nan 4.420 nan 0.000 0.259 192 P C 0.869 178.139 177.300 -0.050 0.000 1.163 192 P CA 0.178 63.285 63.100 0.013 0.000 0.760 192 P CB 0.498 32.199 31.700 0.003 0.000 0.762 193 M N 4.417 123.927 119.600 -0.149 0.000 2.149 193 M HA -0.206 4.273 4.480 -0.001 0.000 0.261 193 M C 1.448 177.717 176.300 -0.051 0.000 1.064 193 M CA 1.805 57.062 55.300 -0.071 0.000 1.102 193 M CB -0.807 31.735 32.600 -0.096 0.000 1.369 193 M HN 0.296 nan 8.290 nan 0.000 0.408 194 Q N -1.327 118.425 119.800 -0.079 0.000 2.329 194 Q HA 0.003 4.343 4.340 -0.001 0.000 0.208 194 Q C 0.357 176.339 176.000 -0.029 0.000 0.934 194 Q CA 0.445 56.219 55.803 -0.049 0.000 0.951 194 Q CB -0.363 28.338 28.738 -0.062 0.000 1.017 194 Q HN 0.458 nan 8.270 nan 0.000 0.490 195 M N 0.747 120.334 119.600 -0.021 0.000 2.504 195 M HA 0.228 4.707 4.480 -0.001 0.000 0.370 195 M C -0.132 176.170 176.300 0.003 0.000 1.110 195 M CA -0.305 54.988 55.300 -0.012 0.000 0.938 195 M CB 1.255 33.844 32.600 -0.019 0.000 1.460 195 M HN 0.110 nan 8.290 nan 0.000 0.535 196 V N -0.772 119.153 119.914 0.019 0.000 3.001 196 V HA 0.816 4.935 4.120 -0.001 0.000 0.314 196 V C -0.946 175.182 176.094 0.057 0.000 1.099 196 V CA -0.886 61.439 62.300 0.043 0.000 0.989 196 V CB 2.990 34.848 31.823 0.059 0.000 1.040 196 V HN 0.213 nan 8.190 nan 0.000 0.434 197 K N 3.109 123.562 120.400 0.089 0.000 2.478 197 K HA 0.560 4.879 4.320 -0.001 0.000 0.236 197 K C -1.036 175.621 176.600 0.095 0.000 1.021 197 K CA -0.488 55.856 56.287 0.096 0.000 1.010 197 K CB 0.675 33.256 32.500 0.135 0.000 1.331 197 K HN 0.751 nan 8.250 nan 0.000 0.470 198 V N 5.343 125.299 119.914 0.070 0.000 2.420 198 V HA -0.011 4.108 4.120 -0.001 0.000 0.274 198 V C 0.554 176.682 176.094 0.056 0.000 1.003 198 V CA 0.331 62.669 62.300 0.064 0.000 1.092 198 V CB 0.008 31.862 31.823 0.052 0.000 1.002 198 V HN 0.713 nan 8.190 nan 0.000 0.473 199 Q N 2.465 122.300 119.800 0.060 0.000 2.207 199 Q HA 0.322 4.661 4.340 -0.001 0.000 0.237 199 Q C 1.520 177.541 176.000 0.034 0.000 0.998 199 Q CA -0.268 55.561 55.803 0.043 0.000 0.951 199 Q CB 1.089 29.851 28.738 0.041 0.000 1.213 199 Q HN 0.650 nan 8.270 nan 0.000 0.499 200 S N 0.891 116.605 115.700 0.023 0.000 2.365 200 S HA -0.152 4.318 4.470 -0.001 0.000 0.225 200 S C 0.924 175.537 174.600 0.022 0.000 1.039 200 S CA 2.172 60.384 58.200 0.020 0.000 1.033 200 S CB -0.124 63.083 63.200 0.013 0.000 0.887 200 S HN 0.753 nan 8.310 nan 0.000 0.447 201 N N 0.272 118.985 118.700 0.022 0.000 2.451 201 N HA 0.204 4.943 4.740 -0.001 0.000 0.271 201 N C -0.241 175.287 175.510 0.030 0.000 1.410 201 N CA -0.430 52.633 53.050 0.023 0.000 0.884 201 N CB 0.277 38.773 38.487 0.016 0.000 1.332 201 N HN 0.505 nan 8.380 nan 0.000 0.498 202 R N -0.605 119.920 120.500 0.041 0.000 3.062 202 R HA 0.203 4.542 4.340 -0.001 0.000 0.279 202 R C -2.424 173.922 176.300 0.078 0.000 1.003 202 R CA -0.468 55.664 56.100 0.055 0.000 0.872 202 R CB 0.495 30.828 30.300 0.055 0.000 1.280 202 R HN -0.145 nan 8.270 nan 0.000 0.516 203 V N 2.626 122.595 119.914 0.092 0.000 2.370 203 V HA 0.352 4.472 4.120 -0.001 0.000 0.283 203 V C -0.607 175.580 176.094 0.156 0.000 1.023 203 V CA -0.658 61.709 62.300 0.112 0.000 0.857 203 V CB 1.022 32.905 31.823 0.100 0.000 0.985 203 V HN 0.701 nan 8.190 nan 0.000 0.443 204 H N 3.914 123.023 119.070 0.065 0.000 2.581 204 H HA 0.568 5.124 4.556 -0.001 0.000 0.308 204 H C -0.761 174.626 175.328 0.100 0.000 1.040 204 H CA -0.365 55.727 56.048 0.074 0.000 1.231 204 H CB 1.393 31.185 29.762 0.051 0.000 1.396 204 H HN 0.430 nan 8.280 nan 0.000 0.467 205 V N 6.601 126.370 119.914 -0.241 0.000 2.385 205 V HA 0.040 4.160 4.120 -0.001 0.000 0.269 205 V C 1.305 177.211 176.094 -0.314 0.000 1.043 205 V CA -0.257 61.971 62.300 -0.121 0.000 0.906 205 V CB 1.030 32.942 31.823 0.148 0.000 0.995 205 V HN 0.917 nan 8.190 nan 0.000 0.467 206 N N 4.017 122.606 118.700 -0.185 0.000 2.368 206 N HA -0.055 4.684 4.740 -0.001 0.000 0.176 206 N C 1.878 177.366 175.510 -0.036 0.000 1.021 206 N CA 1.016 54.010 53.050 -0.093 0.000 0.888 206 N CB 0.362 38.875 38.487 0.042 0.000 0.995 206 N HN 0.746 nan 8.380 nan 0.000 0.437 207 A N 0.874 123.669 122.820 -0.043 0.000 1.908 207 A HA -0.016 4.304 4.320 -0.001 0.000 0.218 207 A C 0.658 178.218 177.584 -0.041 0.000 1.181 207 A CA 1.021 53.030 52.037 -0.047 0.000 0.627 207 A CB -0.109 18.854 19.000 -0.062 0.000 0.818 207 A HN 0.226 nan 8.150 nan 0.000 0.445 208 L N -0.410 120.795 121.223 -0.030 0.000 2.342 208 L HA 0.435 4.774 4.340 -0.001 0.000 0.271 208 L C 0.593 177.585 176.870 0.204 0.000 1.008 208 L CA -0.179 54.681 54.840 0.033 0.000 0.818 208 L CB 1.830 43.814 42.059 -0.125 0.000 1.296 208 L HN 0.286 nan 8.230 nan 0.000 0.427 209 S N -0.239 115.582 115.700 0.202 0.000 2.669 209 S HA 0.327 4.797 4.470 -0.001 0.000 0.270 209 S C 1.326 176.100 174.600 0.289 0.000 1.225 209 S CA 0.021 58.336 58.200 0.191 0.000 0.991 209 S CB 1.019 64.291 63.200 0.119 0.000 0.987 209 S HN 0.715 nan 8.310 nan 0.000 0.552 210 S N 1.085 116.852 115.700 0.112 0.000 2.369 210 S HA -0.315 4.154 4.470 -0.001 0.000 0.225 210 S C 1.339 176.009 174.600 0.117 0.000 1.043 210 S CA 1.903 60.088 58.200 -0.025 0.000 1.074 210 S CB -1.740 61.410 63.200 -0.083 0.000 0.962 210 S HN 0.959 nan 8.310 nan 0.000 0.433 211 D N 1.285 121.752 120.400 0.113 0.000 2.354 211 D HA -0.078 4.561 4.640 -0.001 0.000 0.216 211 D C 1.677 178.089 176.300 0.186 0.000 0.970 211 D CA 0.896 54.967 54.000 0.120 0.000 0.905 211 D CB -0.447 40.402 40.800 0.083 0.000 0.903 211 D HN 0.506 nan 8.370 nan 0.000 0.508 212 L N -1.150 120.240 121.223 0.279 0.000 2.529 212 L HA 0.134 4.473 4.340 -0.001 0.000 0.223 212 L C 1.250 178.321 176.870 0.335 0.000 1.113 212 L CA -0.154 54.864 54.840 0.296 0.000 0.861 212 L CB -0.131 42.066 42.059 0.230 0.000 1.012 212 L HN -0.011 nan 8.230 nan 0.000 0.461 213 F N 0.766 120.767 119.950 0.085 0.000 2.134 213 F HA -0.182 4.344 4.527 -0.001 0.000 0.299 213 F C 2.653 178.429 175.800 -0.039 0.000 1.097 213 F CA 1.251 59.270 58.000 0.031 0.000 1.264 213 F CB -0.835 38.170 39.000 0.008 0.000 1.001 213 F HN 0.035 nan 8.300 nan 0.000 0.479 214 A N 0.163 123.081 122.820 0.165 0.000 1.940 214 A HA -0.130 4.189 4.320 -0.001 0.000 0.219 214 A C 2.525 180.071 177.584 -0.062 0.000 1.176 214 A CA 1.816 53.876 52.037 0.039 0.000 0.631 214 A CB -1.626 17.399 19.000 0.042 0.000 0.814 214 A HN 0.408 nan 8.150 nan 0.000 0.446 215 G N -0.597 108.176 108.800 -0.045 0.000 2.559 215 G HA2 0.109 4.068 3.960 -0.001 0.000 0.216 215 G HA3 0.109 4.068 3.960 -0.001 0.000 0.216 215 G C 0.661 175.092 174.900 -0.782 0.000 1.126 215 G CA 0.063 45.062 45.100 -0.170 0.000 0.778 215 G HN 0.505 nan 8.290 nan 0.000 0.543 216 I N 2.038 122.128 120.570 -0.800 0.000 2.662 216 I HA 0.059 4.229 4.170 -0.001 0.000 0.285 216 I C -1.927 173.807 176.117 -0.637 0.000 1.161 216 I CA -1.559 59.141 61.300 -1.000 0.000 1.415 216 I CB 0.810 38.515 38.000 -0.491 0.000 1.385 216 I HN -0.068 nan 8.210 nan 0.000 0.552 217 P HA -0.028 nan 4.420 nan 0.000 0.262 217 P C -0.220 176.879 177.300 -0.335 0.000 1.182 217 P CA 0.121 62.982 63.100 -0.398 0.000 0.761 217 P CB 0.333 31.809 31.700 -0.373 0.000 0.795 218 T N 0.873 115.265 114.554 -0.271 0.000 2.881 218 T HA 0.665 5.014 4.350 -0.001 0.000 0.278 218 T C 0.442 175.003 174.700 -0.232 0.000 0.982 218 T CA -0.919 61.038 62.100 -0.238 0.000 0.989 218 T CB 0.576 69.339 68.868 -0.176 0.000 1.058 218 T HN 0.293 nan 8.240 nan 0.000 0.529 219 I N -0.755 119.683 120.570 -0.220 0.000 2.437 219 I HA 0.488 4.658 4.170 -0.001 0.000 0.298 219 I C 0.898 176.945 176.117 -0.116 0.000 0.984 219 I CA -1.343 59.843 61.300 -0.189 0.000 1.214 219 I CB 1.413 39.277 38.000 -0.226 0.000 1.365 219 I HN 0.599 nan 8.210 nan 0.000 0.469 220 K N 2.596 122.941 120.400 -0.092 0.000 1.983 220 K HA -0.077 4.242 4.320 -0.001 0.000 0.225 220 K C 1.038 177.619 176.600 -0.032 0.000 1.030 220 K CA 1.318 57.569 56.287 -0.059 0.000 1.027 220 K CB -0.464 32.007 32.500 -0.049 0.000 0.757 220 K HN 0.720 nan 8.250 nan 0.000 0.444 221 S N 1.714 117.407 115.700 -0.013 0.000 2.560 221 S HA 0.029 4.498 4.470 -0.001 0.000 0.284 221 S C -1.664 172.963 174.600 0.046 0.000 1.327 221 S CA -1.297 56.910 58.200 0.012 0.000 1.055 221 S CB 0.667 63.878 63.200 0.018 0.000 0.868 221 S HN 0.141 nan 8.310 nan 0.000 0.506 222 P HA 0.067 nan 4.420 nan 0.000 0.245 222 P C 0.904 178.330 177.300 0.211 0.000 1.206 222 P CA 0.594 63.763 63.100 0.114 0.000 0.781 222 P CB -0.148 31.591 31.700 0.065 0.000 0.994 223 T N -3.128 111.499 114.554 0.120 0.000 3.040 223 T HA 0.147 4.497 4.350 -0.001 0.000 0.250 223 T C 0.457 175.168 174.700 0.019 0.000 1.058 223 T CA -0.201 61.903 62.100 0.008 0.000 0.988 223 T CB -0.233 68.601 68.868 -0.057 0.000 0.993 223 T HN 0.317 nan 8.240 nan 0.000 0.519 224 E N -0.335 119.996 120.200 0.219 0.000 2.390 224 E HA 0.684 5.033 4.350 -0.001 0.000 0.277 224 E C -1.884 174.879 176.600 0.271 0.000 0.939 224 E CA -1.290 55.262 56.400 0.253 0.000 0.769 224 E CB 2.279 32.031 29.700 0.086 0.000 1.251 224 E HN -0.003 nan 8.360 nan 0.000 0.450 225 V N 1.601 121.661 119.914 0.244 0.000 2.540 225 V HA 0.555 4.674 4.120 -0.001 0.000 0.302 225 V C -0.423 175.681 176.094 0.016 0.000 1.035 225 V CA 0.075 62.376 62.300 0.002 0.000 0.873 225 V CB 1.908 33.594 31.823 -0.228 0.000 0.992 225 V HN 0.957 nan 8.190 nan 0.000 0.428 226 T N 3.860 118.395 114.554 -0.033 0.000 2.902 226 T HA 0.417 4.766 4.350 -0.001 0.000 0.280 226 T C 1.255 175.953 174.700 -0.004 0.000 0.992 226 T CA -0.462 61.632 62.100 -0.010 0.000 1.015 226 T CB 1.264 70.116 68.868 -0.026 0.000 1.044 226 T HN 0.529 nan 8.240 nan 0.000 0.520 227 L N 0.661 121.897 121.223 0.022 0.000 2.079 227 L HA -0.046 4.293 4.340 -0.001 0.000 0.210 227 L C 2.503 179.390 176.870 0.027 0.000 1.081 227 L CA 1.027 55.891 54.840 0.040 0.000 0.752 227 L CB -0.677 41.410 42.059 0.046 0.000 0.896 227 L HN 0.625 nan 8.230 nan 0.000 0.433 228 L N -0.260 120.965 121.223 0.003 0.000 2.027 228 L HA -0.180 4.160 4.340 -0.001 0.000 0.206 228 L C 2.440 179.240 176.870 -0.117 0.000 1.074 228 L CA 1.728 56.554 54.840 -0.024 0.000 0.745 228 L CB -0.474 41.563 42.059 -0.037 0.000 0.898 228 L HN 0.209 nan 8.230 nan 0.000 0.433 229 E N -0.497 119.620 120.200 -0.139 0.000 2.051 229 E HA -0.295 4.054 4.350 -0.001 0.000 0.192 229 E C 2.015 178.503 176.600 -0.187 0.000 0.991 229 E CA 1.384 57.658 56.400 -0.209 0.000 0.799 229 E CB -0.259 29.316 29.700 -0.209 0.000 0.748 229 E HN 0.652 nan 8.360 nan 0.000 0.449 230 E N 1.172 121.306 120.200 -0.110 0.000 2.049 230 E HA -0.277 4.073 4.350 -0.001 0.000 0.198 230 E C 1.712 178.336 176.600 0.040 0.000 1.007 230 E CA 1.809 58.200 56.400 -0.015 0.000 0.809 230 E CB -0.037 29.730 29.700 0.111 0.000 0.749 230 E HN 0.086 nan 8.360 nan 0.000 0.450 231 D N -0.180 120.249 120.400 0.050 0.000 2.123 231 D HA -0.156 4.483 4.640 -0.001 0.000 0.196 231 D C 1.891 178.254 176.300 0.106 0.000 0.992 231 D CA 1.430 55.496 54.000 0.110 0.000 0.833 231 D CB 0.116 41.019 40.800 0.170 0.000 0.954 231 D HN 0.132 nan 8.370 nan 0.000 0.455 232 K N -0.159 120.202 120.400 -0.065 0.000 2.057 232 K HA -0.082 4.237 4.320 -0.001 0.000 0.207 232 K C 2.242 178.793 176.600 -0.083 0.000 1.049 232 K CA 0.788 56.935 56.287 -0.235 0.000 0.931 232 K CB -0.066 32.070 32.500 -0.607 0.000 0.714 232 K HN 0.290 nan 8.250 nan 0.000 0.440 233 I N 0.726 121.233 120.570 -0.105 0.000 2.252 233 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 233 I C 2.388 178.539 176.117 0.057 0.000 1.102 233 I CA 0.883 62.132 61.300 -0.085 0.000 1.385 233 I CB -0.368 37.517 38.000 -0.192 0.000 1.064 233 I HN 0.225 nan 8.210 nan 0.000 0.414 234 C N 0.782 120.142 119.300 0.101 0.000 2.457 234 C HA 0.005 4.464 4.460 -0.001 0.000 0.278 234 C C 2.936 177.997 174.990 0.118 0.000 1.309 234 C CA 0.871 59.962 59.018 0.122 0.000 1.735 234 C CB -1.526 26.287 27.740 0.122 0.000 1.992 234 C HN 0.644 nan 8.230 nan 0.000 0.493 235 G N -1.235 107.659 108.800 0.157 0.000 2.403 235 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.216 235 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.216 235 G C 1.377 176.381 174.900 0.174 0.000 1.154 235 G CA 0.743 45.948 45.100 0.176 0.000 0.784 235 G HN 0.565 nan 8.290 nan 0.000 0.538 236 Y N 1.277 121.620 120.300 0.072 0.000 2.114 236 Y HA -0.132 4.418 4.550 -0.001 0.000 0.284 236 Y C 2.830 178.737 175.900 0.010 0.000 1.143 236 Y CA 1.706 59.835 58.100 0.047 0.000 1.135 236 Y CB -0.320 38.131 38.460 -0.014 0.000 0.980 236 Y HN 0.028 nan 8.280 nan 0.000 0.499 237 V N 0.510 120.528 119.914 0.173 0.000 2.343 237 V HA -0.341 3.778 4.120 -0.001 0.000 0.247 237 V C 2.656 178.726 176.094 -0.040 0.000 1.051 237 V CA 1.857 64.181 62.300 0.040 0.000 1.036 237 V CB -1.618 30.221 31.823 0.027 0.000 0.654 237 V HN 0.577 nan 8.190 nan 0.000 0.451 238 A N 0.623 123.434 122.820 -0.015 0.000 1.933 238 A HA -0.070 4.250 4.320 -0.001 0.000 0.218 238 A C 2.371 179.905 177.584 -0.084 0.000 1.175 238 A CA 1.684 53.697 52.037 -0.040 0.000 0.628 238 A CB -1.176 17.814 19.000 -0.016 0.000 0.814 238 A HN 0.555 nan 8.150 nan 0.000 0.444 239 G N -0.763 107.988 108.800 -0.082 0.000 2.527 239 G HA2 0.061 4.021 3.960 -0.001 0.000 0.219 239 G HA3 0.061 4.021 3.960 -0.001 0.000 0.219 239 G C 1.238 176.045 174.900 -0.154 0.000 1.117 239 G CA 1.078 46.112 45.100 -0.109 0.000 0.759 239 G HN 0.698 nan 8.290 nan 0.000 0.556 240 G N 0.518 109.234 108.800 -0.139 0.000 2.623 240 G HA2 0.020 3.979 3.960 -0.001 0.000 0.214 240 G HA3 0.020 3.979 3.960 -0.001 0.000 0.214 240 G C 1.607 176.448 174.900 -0.098 0.000 1.138 240 G CA 0.076 45.116 45.100 -0.100 0.000 0.794 240 G HN 0.442 nan 8.290 nan 0.000 0.535 241 L N -0.395 120.755 121.223 -0.122 0.000 2.265 241 L HA 0.099 4.438 4.340 -0.001 0.000 0.215 241 L C 2.613 179.396 176.870 -0.145 0.000 1.117 241 L CA 0.906 55.683 54.840 -0.104 0.000 0.782 241 L CB -0.170 41.833 42.059 -0.095 0.000 0.914 241 L HN 0.321 nan 8.230 nan 0.000 0.441 242 M N -2.266 117.176 119.600 -0.263 0.000 2.925 242 M HA -0.016 4.463 4.480 -0.001 0.000 0.249 242 M C 1.909 178.035 176.300 -0.290 0.000 1.439 242 M CA 0.728 55.813 55.300 -0.357 0.000 1.217 242 M CB 0.270 32.487 32.600 -0.637 0.000 1.245 242 M HN -0.025 nan 8.290 nan 0.000 0.552 243 Y N 0.296 120.563 120.300 -0.054 0.000 2.395 243 Y HA 0.229 4.779 4.550 -0.001 0.000 0.293 243 Y C 2.371 178.246 175.900 -0.042 0.000 1.123 243 Y CA 0.950 59.018 58.100 -0.054 0.000 1.227 243 Y CB -0.859 37.549 38.460 -0.087 0.000 1.012 243 Y HN 0.360 nan 8.280 nan 0.000 0.552 244 A N -0.352 122.514 122.820 0.076 0.000 2.275 244 A HA 0.399 4.718 4.320 -0.001 0.000 0.212 244 A C 2.293 179.902 177.584 0.041 0.000 1.201 244 A CA 0.651 52.722 52.037 0.056 0.000 0.843 244 A CB -0.796 18.228 19.000 0.039 0.000 0.873 244 A HN 0.286 nan 8.150 nan 0.000 0.492 245 A N 1.566 124.401 122.820 0.025 0.000 1.940 245 A HA -0.160 4.160 4.320 -0.001 0.000 0.221 245 A C 0.199 177.801 177.584 0.029 0.000 1.190 245 A CA 2.268 54.314 52.037 0.016 0.000 0.647 245 A CB -1.631 17.368 19.000 -0.001 0.000 0.821 245 A HN 0.466 nan 8.150 nan 0.000 0.457 246 P HA -0.091 nan 4.420 nan 0.000 0.219 246 P C 0.818 178.140 177.300 0.038 0.000 1.150 246 P CA 1.305 64.427 63.100 0.037 0.000 0.814 246 P CB -0.018 31.706 31.700 0.041 0.000 0.787 247 K N -0.843 119.584 120.400 0.044 0.000 2.444 247 K HA 0.059 4.378 4.320 -0.001 0.000 0.193 247 K C 0.919 177.550 176.600 0.052 0.000 1.024 247 K CA -0.122 56.194 56.287 0.048 0.000 1.077 247 K CB 0.081 32.615 32.500 0.056 0.000 0.833 247 K HN 0.025 nan 8.250 nan 0.000 0.517 248 R N 2.385 122.914 120.500 0.048 0.000 2.220 248 R HA 0.051 4.390 4.340 -0.001 0.000 0.340 248 R C -0.222 176.109 176.300 0.053 0.000 1.076 248 R CA -0.400 55.733 56.100 0.056 0.000 0.920 248 R CB 0.375 30.703 30.300 0.048 0.000 1.062 248 R HN -0.207 nan 8.270 nan 0.000 0.469 249 K N 1.581 122.017 120.400 0.061 0.000 2.274 249 K HA -0.022 4.297 4.320 -0.001 0.000 0.255 249 K C 0.339 176.965 176.600 0.043 0.000 1.005 249 K CA 0.330 56.645 56.287 0.048 0.000 0.864 249 K CB 0.384 32.914 32.500 0.050 0.000 1.013 249 K HN 0.804 nan 8.250 nan 0.000 0.519 250 S N -1.214 114.503 115.700 0.029 0.000 2.669 250 S HA 0.160 4.630 4.470 -0.001 0.000 0.270 250 S C 1.450 176.059 174.600 0.015 0.000 1.225 250 S CA -0.869 57.344 58.200 0.021 0.000 0.991 250 S CB 1.161 64.369 63.200 0.015 0.000 0.987 250 S HN 0.229 nan 8.310 nan 0.000 0.552 251 V N 1.424 121.344 119.914 0.010 0.000 2.343 251 V HA -0.138 3.981 4.120 -0.001 0.000 0.247 251 V C 2.529 178.619 176.094 -0.008 0.000 1.051 251 V CA 1.819 64.118 62.300 -0.002 0.000 1.036 251 V CB -0.916 30.907 31.823 -0.001 0.000 0.654 251 V HN 0.797 nan 8.190 nan 0.000 0.451 252 V N 0.421 120.334 119.914 -0.002 0.000 2.392 252 V HA -0.294 3.826 4.120 -0.001 0.000 0.249 252 V C 2.617 178.709 176.094 -0.004 0.000 1.059 252 V CA 2.079 64.377 62.300 -0.003 0.000 1.051 252 V CB -1.240 30.584 31.823 0.000 0.000 0.658 252 V HN 0.569 nan 8.190 nan 0.000 0.455 253 A N 0.076 122.896 122.820 -0.001 0.000 1.854 253 A HA 0.007 4.326 4.320 -0.001 0.000 0.214 253 A C 2.469 180.048 177.584 -0.008 0.000 1.192 253 A CA 1.783 53.821 52.037 0.001 0.000 0.611 253 A CB -0.938 18.068 19.000 0.010 0.000 0.832 253 A HN 0.551 nan 8.150 nan 0.000 0.442 254 A N -0.420 122.390 122.820 -0.016 0.000 1.948 254 A HA -0.180 4.139 4.320 -0.001 0.000 0.220 254 A C 2.127 179.679 177.584 -0.053 0.000 1.177 254 A CA 1.850 53.858 52.037 -0.048 0.000 0.636 254 A CB -0.668 18.282 19.000 -0.084 0.000 0.815 254 A HN 0.523 nan 8.150 nan 0.000 0.449 255 M N -1.102 118.476 119.600 -0.038 0.000 2.706 255 M HA -0.022 4.457 4.480 -0.001 0.000 0.251 255 M C -0.440 175.846 176.300 -0.024 0.000 1.070 255 M CA 0.463 55.744 55.300 -0.032 0.000 1.073 255 M CB -0.469 32.118 32.600 -0.021 0.000 1.449 255 M HN 0.248 nan 8.290 nan 0.000 0.531 256 L N 0.000 121.210 121.223 -0.021 0.000 2.949 256 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 256 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 256 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502