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 2uxl_1_H 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 V 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 0.000 176.313 176.300 0.022 0.000 2.045 11 D CA 0.000 54.007 54.000 0.012 0.000 0.868 11 D CB 0.000 40.807 40.800 0.011 0.000 0.688 12 L N 1.843 123.079 121.223 0.021 0.000 2.083 12 L HA 0.060 4.399 4.340 -0.000 0.000 0.209 12 L C 2.619 179.511 176.870 0.036 0.000 1.083 12 L CA 2.663 57.519 54.840 0.027 0.000 0.752 12 L CB -0.749 41.321 42.059 0.018 0.000 0.899 12 L HN 0.680 nan 8.230 nan 0.000 0.433 13 A N -1.864 120.975 122.820 0.031 0.000 1.873 13 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 13 A C 2.434 180.055 177.584 0.062 0.000 1.186 13 A CA 1.925 53.984 52.037 0.036 0.000 0.616 13 A CB -0.932 18.083 19.000 0.026 0.000 0.823 13 A HN 0.433 nan 8.150 nan 0.000 0.442 14 S N -0.707 115.030 115.700 0.061 0.000 2.382 14 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 14 S C 1.839 176.513 174.600 0.123 0.000 1.027 14 S CA 1.419 59.669 58.200 0.083 0.000 0.991 14 S CB -0.364 62.864 63.200 0.046 0.000 0.823 14 S HN 0.448 nan 8.310 nan 0.000 0.469 15 L N 1.407 122.692 121.223 0.102 0.000 2.056 15 L HA 0.010 4.349 4.340 -0.000 0.000 0.207 15 L C 2.376 179.353 176.870 0.178 0.000 1.078 15 L CA 1.651 56.573 54.840 0.137 0.000 0.749 15 L CB -0.790 41.322 42.059 0.089 0.000 0.901 15 L HN 0.259 nan 8.230 nan 0.000 0.433 16 A N -0.562 122.335 122.820 0.128 0.000 1.877 16 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 16 A C 2.245 179.931 177.584 0.171 0.000 1.186 16 A CA 2.037 54.145 52.037 0.118 0.000 0.620 16 A CB -0.948 18.088 19.000 0.061 0.000 0.822 16 A HN 0.419 nan 8.150 nan 0.000 0.443 17 I N -1.813 118.865 120.570 0.180 0.000 2.361 17 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 17 I C 2.145 178.513 176.117 0.418 0.000 1.133 17 I CA 1.367 62.813 61.300 0.243 0.000 1.413 17 I CB -0.487 37.648 38.000 0.225 0.000 1.073 17 I HN 0.504 nan 8.210 nan 0.000 0.424 18 Y N -0.070 120.384 120.300 0.257 0.000 2.286 18 Y HA -0.131 4.419 4.550 -0.000 0.000 0.293 18 Y C 2.632 178.688 175.900 0.260 0.000 1.124 18 Y CA 1.670 59.935 58.100 0.275 0.000 1.178 18 Y CB -0.429 38.130 38.460 0.165 0.000 1.010 18 Y HN 0.106 nan 8.280 nan 0.000 0.536 19 S N 0.361 116.192 115.700 0.218 0.000 2.351 19 S HA -0.237 4.232 4.470 -0.000 0.000 0.220 19 S C 1.807 176.474 174.600 0.113 0.000 1.035 19 S CA 1.647 59.914 58.200 0.112 0.000 1.031 19 S CB -0.911 62.370 63.200 0.134 0.000 0.928 19 S HN 0.598 nan 8.310 nan 0.000 0.433 20 F N 0.699 120.664 119.950 0.024 0.000 2.087 20 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 20 F C 1.848 177.643 175.800 -0.008 0.000 1.100 20 F CA 1.744 59.739 58.000 -0.007 0.000 1.226 20 F CB -0.467 38.453 39.000 -0.134 0.000 0.983 20 F HN 0.305 nan 8.300 nan 0.000 0.479 21 W N 0.302 121.705 121.300 0.172 0.000 2.338 21 W HA -0.208 4.452 4.660 -0.000 0.000 0.304 21 W C 2.394 178.837 176.519 -0.127 0.000 1.212 21 W CA 1.393 58.754 57.345 0.027 0.000 1.264 21 W CB -0.538 28.936 29.460 0.024 0.000 1.142 21 W HN 0.024 nan 8.180 nan 0.000 0.512 22 I N -1.032 119.552 120.570 0.023 0.000 2.226 22 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 22 I C 2.281 178.365 176.117 -0.056 0.000 1.100 22 I CA 1.255 62.516 61.300 -0.065 0.000 1.374 22 I CB -0.657 37.251 38.000 -0.153 0.000 1.057 22 I HN -0.060 nan 8.210 nan 0.000 0.413 23 F N 0.923 120.735 119.950 -0.230 0.000 2.161 23 F HA -0.255 4.272 4.527 -0.000 0.000 0.300 23 F C 2.076 177.682 175.800 -0.323 0.000 1.089 23 F CA 1.485 59.305 58.000 -0.300 0.000 1.282 23 F CB -0.247 38.499 39.000 -0.424 0.000 1.010 23 F HN -0.048 nan 8.300 nan 0.000 0.485 24 L N 0.678 121.568 121.223 -0.555 0.000 2.056 24 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 24 L C 2.597 179.341 176.870 -0.210 0.000 1.078 24 L CA 1.901 56.449 54.840 -0.487 0.000 0.749 24 L CB -1.551 40.312 42.059 -0.325 0.000 0.901 24 L HN 0.207 nan 8.230 nan 0.000 0.433 25 A N -0.778 122.001 122.820 -0.068 0.000 1.908 25 A HA -0.136 4.183 4.320 -0.000 0.000 0.218 25 A C 2.337 179.908 177.584 -0.022 0.000 1.181 25 A CA 1.742 53.780 52.037 0.002 0.000 0.627 25 A CB -1.451 17.555 19.000 0.011 0.000 0.818 25 A HN 0.492 nan 8.150 nan 0.000 0.445 26 G N -0.552 108.175 108.800 -0.121 0.000 2.408 26 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.217 26 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.217 26 G C 1.495 176.359 174.900 -0.060 0.000 1.150 26 G CA 1.087 46.142 45.100 -0.074 0.000 0.776 26 G HN 0.481 nan 8.290 nan 0.000 0.542 27 L N 0.658 121.683 121.223 -0.329 0.000 2.027 27 L HA 0.104 4.444 4.340 -0.000 0.000 0.206 27 L C 2.671 179.533 176.870 -0.013 0.000 1.074 27 L CA 1.360 56.048 54.840 -0.253 0.000 0.745 27 L CB -0.365 41.342 42.059 -0.588 0.000 0.898 27 L HN 0.235 nan 8.230 nan 0.000 0.433 28 I N -1.608 118.939 120.570 -0.037 0.000 2.208 28 I HA -0.360 3.810 4.170 -0.000 0.000 0.245 28 I C 2.344 178.490 176.117 0.048 0.000 1.097 28 I CA 1.693 62.998 61.300 0.008 0.000 1.363 28 I CB -0.518 37.511 38.000 0.047 0.000 1.051 28 I HN 0.349 nan 8.210 nan 0.000 0.413 29 Y N 0.955 121.285 120.300 0.051 0.000 2.040 29 Y HA -0.433 4.117 4.550 -0.000 0.000 0.275 29 Y C 2.649 178.584 175.900 0.058 0.000 1.171 29 Y CA 2.270 60.450 58.100 0.132 0.000 1.123 29 Y CB -0.941 37.598 38.460 0.131 0.000 0.963 29 Y HN 0.276 nan 8.280 nan 0.000 0.493 30 Y N 0.156 120.435 120.300 -0.035 0.000 2.053 30 Y HA -0.321 4.229 4.550 -0.000 0.000 0.277 30 Y C 2.216 178.005 175.900 -0.186 0.000 1.159 30 Y CA 2.227 60.255 58.100 -0.119 0.000 1.125 30 Y CB -0.927 37.511 38.460 -0.036 0.000 0.969 30 Y HN 0.195 nan 8.280 nan 0.000 0.492 31 L N 0.069 121.067 121.223 -0.374 0.000 1.997 31 L HA -0.320 4.020 4.340 -0.000 0.000 0.216 31 L C 2.678 179.276 176.870 -0.452 0.000 1.074 31 L CA 2.006 56.579 54.840 -0.444 0.000 0.763 31 L CB -0.870 41.070 42.059 -0.198 0.000 0.890 31 L HN 0.310 nan 8.230 nan 0.000 0.434 32 Q N 0.109 119.628 119.800 -0.469 0.000 2.084 32 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 32 Q C 2.205 177.828 176.000 -0.628 0.000 0.978 32 Q CA 2.687 58.105 55.803 -0.643 0.000 0.844 32 Q CB -0.513 27.550 28.738 -1.124 0.000 0.898 32 Q HN 0.653 nan 8.270 nan 0.000 0.426 33 T N -1.863 112.335 114.554 -0.592 0.000 2.777 33 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 33 T C 1.549 176.013 174.700 -0.392 0.000 1.040 33 T CA 1.129 62.944 62.100 -0.475 0.000 1.141 33 T CB -0.371 68.244 68.868 -0.422 0.000 0.868 33 T HN 0.158 nan 8.240 nan 0.000 0.444 34 E N 1.874 121.810 120.200 -0.440 0.000 2.171 34 E HA -0.094 4.256 4.350 -0.000 0.000 0.197 34 E C 1.846 178.283 176.600 -0.270 0.000 0.997 34 E CA 0.820 57.001 56.400 -0.366 0.000 0.810 34 E CB -0.489 28.900 29.700 -0.518 0.000 0.738 34 E HN 0.620 nan 8.360 nan 0.000 0.467 35 N N -0.282 118.232 118.700 -0.309 0.000 2.383 35 N HA 0.056 4.796 4.740 -0.000 0.000 0.192 35 N C 0.697 176.074 175.510 -0.221 0.000 1.141 35 N CA 0.143 53.057 53.050 -0.228 0.000 0.851 35 N CB 0.193 38.548 38.487 -0.219 0.000 0.976 35 N HN 0.211 nan 8.380 nan 0.000 0.465 36 M N -0.438 118.971 119.600 -0.318 0.000 2.475 36 M HA 0.208 4.687 4.480 -0.000 0.000 0.283 36 M C 1.154 177.365 176.300 -0.147 0.000 1.165 36 M CA -0.039 55.010 55.300 -0.419 0.000 0.976 36 M CB 0.494 32.576 32.600 -0.863 0.000 1.428 36 M HN -0.117 nan 8.290 nan 0.000 0.495 37 R N 0.709 121.165 120.500 -0.074 0.000 2.276 37 R HA 0.086 4.425 4.340 -0.000 0.000 0.203 37 R C 0.048 176.379 176.300 0.051 0.000 1.017 37 R CA 0.737 56.834 56.100 -0.005 0.000 1.010 37 R CB 0.241 30.550 30.300 0.014 0.000 0.900 37 R HN 0.429 nan 8.270 nan 0.000 0.469 38 E N -1.218 119.029 120.200 0.078 0.000 2.343 38 E HA 0.315 4.665 4.350 -0.000 0.000 0.270 38 E C 0.079 176.775 176.600 0.161 0.000 0.895 38 E CA -0.215 56.238 56.400 0.089 0.000 0.767 38 E CB 2.013 31.739 29.700 0.043 0.000 1.248 38 E HN 0.106 nan 8.360 nan 0.000 0.440 39 G N 0.920 109.771 108.800 0.084 0.000 2.267 39 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 39 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 39 G C -0.344 174.496 174.900 -0.100 0.000 0.998 39 G CA 0.438 45.533 45.100 -0.009 0.000 0.620 39 G HN 0.409 nan 8.290 nan 0.000 0.529 40 Y N 1.151 121.439 120.300 -0.021 0.000 2.457 40 Y HA 0.610 5.159 4.550 -0.000 0.000 0.333 40 Y C -1.763 174.132 175.900 -0.009 0.000 1.119 40 Y CA -2.324 55.767 58.100 -0.014 0.000 1.143 40 Y CB 1.163 39.614 38.460 -0.016 0.000 1.230 40 Y HN -0.028 nan 8.280 nan 0.000 0.469 41 P HA 0.155 nan 4.420 nan 0.000 0.272 41 P C -0.571 176.711 177.300 -0.030 0.000 1.230 41 P CA -0.414 62.766 63.100 0.133 0.000 0.788 41 P CB 0.585 32.335 31.700 0.084 0.000 0.949 42 L N 1.088 122.258 121.223 -0.088 0.000 2.482 42 L HA 0.121 4.461 4.340 -0.000 0.000 0.273 42 L C 0.944 177.765 176.870 -0.083 0.000 1.228 42 L CA 0.622 55.360 54.840 -0.171 0.000 0.827 42 L CB -0.148 41.831 42.059 -0.133 0.000 1.099 42 L HN 0.415 nan 8.230 nan 0.000 0.494 43 E N 0.936 121.082 120.200 -0.090 0.000 2.343 43 E HA 0.330 4.680 4.350 -0.000 0.000 0.270 43 E C -1.104 175.469 176.600 -0.045 0.000 0.895 43 E CA -0.968 55.397 56.400 -0.059 0.000 0.767 43 E CB 1.792 31.451 29.700 -0.069 0.000 1.248 43 E HN 0.511 nan 8.360 nan 0.000 0.440 44 N N 1.107 119.791 118.700 -0.027 0.000 2.381 44 N HA 0.001 4.741 4.740 -0.000 0.000 0.254 44 N C 0.557 176.054 175.510 -0.022 0.000 1.264 44 N CA 0.068 53.110 53.050 -0.013 0.000 0.942 44 N CB 0.575 39.062 38.487 -0.001 0.000 1.190 44 N HN 0.550 nan 8.380 nan 0.000 0.495 45 E N -0.168 120.033 120.200 0.002 0.000 2.396 45 E HA -0.183 4.167 4.350 -0.000 0.000 0.200 45 E C 0.297 176.870 176.600 -0.046 0.000 1.023 45 E CA 0.900 57.295 56.400 -0.009 0.000 0.857 45 E CB 0.060 29.823 29.700 0.105 0.000 0.775 45 E HN 0.509 nan 8.360 nan 0.000 0.525 46 D N -1.783 118.602 120.400 -0.024 0.000 2.369 46 D HA 0.055 4.695 4.640 -0.000 0.000 0.211 46 D C 1.197 177.476 176.300 -0.036 0.000 1.077 46 D CA 0.636 54.621 54.000 -0.026 0.000 0.842 46 D CB 0.545 41.342 40.800 -0.006 0.000 0.947 46 D HN 0.132 nan 8.370 nan 0.000 0.509 47 G N 0.390 109.163 108.800 -0.045 0.000 2.176 47 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.232 47 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.232 47 G C 0.426 175.306 174.900 -0.033 0.000 0.986 47 G CA 0.369 45.440 45.100 -0.047 0.000 0.643 47 G HN 0.762 nan 8.290 nan 0.000 0.522 48 T N -0.856 113.683 114.554 -0.024 0.000 2.934 48 T HA 0.667 5.016 4.350 -0.000 0.000 0.283 48 T C -2.663 172.029 174.700 -0.014 0.000 1.005 48 T CA -1.876 60.215 62.100 -0.015 0.000 1.041 48 T CB 2.330 71.193 68.868 -0.008 0.000 1.042 48 T HN 0.008 nan 8.240 nan 0.000 0.505 49 P HA 0.260 nan 4.420 nan 0.000 0.261 49 P C -0.345 176.955 177.300 0.000 0.000 1.183 49 P CA -0.041 63.058 63.100 -0.001 0.000 0.761 49 P CB -0.089 31.615 31.700 0.008 0.000 0.785 50 A N 3.902 126.721 122.820 -0.002 0.000 2.386 50 A HA 0.452 4.772 4.320 -0.000 0.000 0.248 50 A C 1.610 179.202 177.584 0.013 0.000 1.082 50 A CA 0.316 52.354 52.037 0.002 0.000 0.789 50 A CB 0.058 19.055 19.000 -0.005 0.000 1.025 50 A HN 0.552 nan 8.150 nan 0.000 0.490 51 A N 1.460 124.288 122.820 0.013 0.000 1.897 51 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 51 A C 1.136 178.733 177.584 0.021 0.000 1.181 51 A CA 1.611 53.658 52.037 0.016 0.000 0.620 51 A CB -0.430 18.578 19.000 0.014 0.000 0.821 51 A HN 0.844 nan 8.150 nan 0.000 0.443 52 N N 0.099 118.813 118.700 0.023 0.000 2.437 52 N HA 0.239 4.979 4.740 -0.000 0.000 0.259 52 N C 0.170 175.707 175.510 0.045 0.000 0.983 52 N CA -0.274 52.794 53.050 0.030 0.000 0.937 52 N CB 0.996 39.498 38.487 0.025 0.000 1.122 52 N HN 0.114 nan 8.380 nan 0.000 0.499 53 Q N 2.302 122.138 119.800 0.061 0.000 2.319 53 Q HA 0.260 4.599 4.340 -0.000 0.000 0.202 53 Q C 0.631 176.710 176.000 0.132 0.000 0.896 53 Q CA 0.296 56.160 55.803 0.102 0.000 0.942 53 Q CB 0.152 28.954 28.738 0.106 0.000 1.083 53 Q HN 0.899 nan 8.270 nan 0.000 0.510 54 G N 2.247 111.101 108.800 0.091 0.000 2.782 54 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.228 54 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.228 54 G C -1.828 173.086 174.900 0.023 0.000 1.372 54 G CA -0.153 44.997 45.100 0.083 0.000 0.862 54 G HN 0.171 nan 8.290 nan 0.000 0.547 55 P HA 0.238 nan 4.420 nan 0.000 0.240 55 P C 0.272 177.415 177.300 -0.261 0.000 1.190 55 P CA 0.613 63.568 63.100 -0.242 0.000 0.781 55 P CB 0.151 31.584 31.700 -0.445 0.000 0.931 56 F N 3.157 123.116 119.950 0.015 0.000 2.408 56 F HA 0.404 4.931 4.527 -0.000 0.000 0.344 56 F C -1.555 174.201 175.800 -0.074 0.000 1.112 56 F CA -2.667 55.303 58.000 -0.050 0.000 1.096 56 F CB 0.226 39.114 39.000 -0.186 0.000 1.129 56 F HN -0.139 nan 8.300 nan 0.000 0.486 57 P HA 0.232 nan 4.420 nan 0.000 0.276 57 P C -0.523 176.756 177.300 -0.034 0.000 1.244 57 P CA -0.467 62.661 63.100 0.047 0.000 0.801 57 P CB 1.124 32.871 31.700 0.077 0.000 1.006 58 L N 2.380 123.585 121.223 -0.032 0.000 2.483 58 L HA 0.152 4.492 4.340 -0.000 0.000 0.276 58 L C -1.402 175.432 176.870 -0.059 0.000 1.213 58 L CA -1.317 53.483 54.840 -0.066 0.000 0.843 58 L CB -0.427 41.624 42.059 -0.014 0.000 1.107 58 L HN 0.377 nan 8.230 nan 0.000 0.487 59 P HA 0.203 nan 4.420 nan 0.000 0.279 59 P C -1.140 176.146 177.300 -0.023 0.000 1.276 59 P CA -0.799 62.267 63.100 -0.056 0.000 0.801 59 P CB 0.698 32.344 31.700 -0.090 0.000 1.127 60 K N 0.924 121.320 120.400 -0.007 0.000 2.382 60 K HA 0.202 4.522 4.320 -0.000 0.000 0.275 60 K C -1.973 174.619 176.600 -0.014 0.000 1.009 60 K CA -1.057 55.228 56.287 -0.003 0.000 0.970 60 K CB -0.791 31.711 32.500 0.004 0.000 0.934 60 K HN 0.367 nan 8.250 nan 0.000 0.479 61 P HA -0.076 nan 4.420 nan 0.000 0.267 61 P C -1.158 176.114 177.300 -0.048 0.000 1.201 61 P CA 0.220 63.308 63.100 -0.019 0.000 0.775 61 P CB 0.460 32.154 31.700 -0.010 0.000 0.854 62 K N -0.758 119.597 120.400 -0.076 0.000 2.480 62 K HA 0.754 5.074 4.320 -0.000 0.000 0.258 62 K C -1.326 175.154 176.600 -0.200 0.000 0.990 62 K CA -0.843 55.345 56.287 -0.165 0.000 0.857 62 K CB 1.367 33.717 32.500 -0.250 0.000 1.384 62 K HN 0.116 nan 8.250 nan 0.000 0.446 63 T N 1.884 116.272 114.554 -0.277 0.000 2.847 63 T HA 0.420 4.770 4.350 -0.000 0.000 0.291 63 T C -1.206 173.323 174.700 -0.286 0.000 0.998 63 T CA -0.546 61.442 62.100 -0.187 0.000 0.967 63 T CB -0.003 68.818 68.868 -0.079 0.000 0.954 63 T HN 0.343 nan 8.240 nan 0.000 0.441 64 F N 2.959 122.909 119.950 -0.000 0.000 2.420 64 F HA 0.500 5.027 4.527 -0.000 0.000 0.352 64 F C 0.536 176.335 175.800 -0.002 0.000 1.108 64 F CA -0.997 57.002 58.000 -0.002 0.000 1.162 64 F CB 0.465 39.465 39.000 -0.001 0.000 1.118 64 F HN 0.373 nan 8.300 nan 0.000 0.510 65 I N 5.047 125.701 120.570 0.140 0.000 2.312 65 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 65 I C -0.234 175.927 176.117 0.073 0.000 1.008 65 I CA -0.244 61.105 61.300 0.082 0.000 1.226 65 I CB 0.585 38.604 38.000 0.033 0.000 1.371 65 I HN 0.377 nan 8.210 nan 0.000 0.468 66 L N 7.629 128.889 121.223 0.062 0.000 2.439 66 L HA 0.532 4.872 4.340 -0.000 0.000 0.261 66 L C -1.971 174.893 176.870 -0.009 0.000 1.153 66 L CA -1.721 53.141 54.840 0.036 0.000 0.808 66 L CB -0.174 41.911 42.059 0.043 0.000 1.126 66 L HN 0.360 nan 8.230 nan 0.000 0.460 67 P HA 0.147 nan 4.420 nan 0.000 0.282 67 P C -0.544 176.667 177.300 -0.148 0.000 1.287 67 P CA -0.247 62.720 63.100 -0.222 0.000 0.792 67 P CB 0.453 31.895 31.700 -0.430 0.000 1.163 68 H N -1.443 117.637 119.070 0.016 0.000 2.776 68 H HA -0.176 4.379 4.556 -0.000 0.000 0.300 68 H C 1.066 176.408 175.328 0.023 0.000 1.161 68 H CA 1.063 57.124 56.048 0.021 0.000 1.147 68 H CB -2.449 27.327 29.762 0.023 0.000 1.366 68 H HN 0.963 nan 8.280 nan 0.000 0.397 69 G N 0.777 109.616 108.800 0.066 0.000 2.393 69 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.299 69 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.299 69 G C 0.996 175.934 174.900 0.064 0.000 0.990 69 G CA 0.592 45.724 45.100 0.053 0.000 1.118 69 G HN 0.464 nan 8.290 nan 0.000 0.513 70 R N 0.035 120.576 120.500 0.069 0.000 2.359 70 R HA 0.387 4.727 4.340 -0.000 0.000 0.231 70 R C 1.292 177.623 176.300 0.052 0.000 0.913 70 R CA 0.977 57.118 56.100 0.070 0.000 1.075 70 R CB -0.057 30.297 30.300 0.091 0.000 1.087 70 R HN 1.651 nan 8.270 nan 0.000 0.515 71 G N -0.163 108.665 108.800 0.047 0.000 2.406 71 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.680 71 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.680 71 G C -0.934 173.997 174.900 0.050 0.000 1.338 71 G CA -0.365 44.761 45.100 0.044 0.000 0.941 71 G HN 0.072 nan 8.290 nan 0.000 0.633 72 T N -1.403 113.183 114.554 0.054 0.000 2.906 72 T HA 0.771 5.121 4.350 -0.000 0.000 0.295 72 T C -1.204 173.547 174.700 0.085 0.000 1.061 72 T CA -0.526 61.616 62.100 0.071 0.000 1.000 72 T CB 1.806 70.706 68.868 0.054 0.000 1.103 72 T HN 1.822 nan 8.240 nan 0.000 0.486 73 L N 2.618 123.922 121.223 0.133 0.000 2.386 73 L HA 0.786 5.126 4.340 -0.000 0.000 0.271 73 L C -0.616 176.360 176.870 0.177 0.000 0.993 73 L CA -0.003 54.930 54.840 0.155 0.000 0.819 73 L CB 2.450 44.616 42.059 0.178 0.000 1.294 73 L HN 0.875 nan 8.230 nan 0.000 0.414 74 T N 4.374 118.998 114.554 0.116 0.000 2.824 74 T HA 0.772 5.121 4.350 -0.000 0.000 0.282 74 T C -1.139 173.613 174.700 0.087 0.000 0.993 74 T CA -0.416 61.730 62.100 0.078 0.000 0.967 74 T CB 1.404 70.295 68.868 0.038 0.000 0.960 74 T HN 0.579 nan 8.240 nan 0.000 0.441 75 V N 1.880 121.844 119.914 0.084 0.000 2.932 75 V HA 0.769 4.889 4.120 -0.000 0.000 0.307 75 V C -2.882 173.239 176.094 0.045 0.000 1.147 75 V CA -2.651 59.700 62.300 0.084 0.000 0.951 75 V CB 2.081 33.989 31.823 0.141 0.000 1.031 75 V HN 0.586 nan 8.190 nan 0.000 0.426 76 P HA 0.693 nan 4.420 nan 0.000 0.277 76 P C -0.009 177.313 177.300 0.037 0.000 1.271 76 P CA 0.153 63.277 63.100 0.039 0.000 0.795 76 P CB 1.709 33.426 31.700 0.029 0.000 1.101 77 G N -0.743 108.081 108.800 0.040 0.000 2.411 77 G HA2 0.428 4.388 3.960 -0.000 0.000 0.295 77 G HA3 0.428 4.388 3.960 -0.000 0.000 0.295 77 G C -3.277 171.642 174.900 0.032 0.000 1.542 77 G CA -0.853 44.267 45.100 0.034 0.000 0.814 77 G HN 0.267 nan 8.290 nan 0.000 0.557 78 P HA 0.261 nan 4.420 nan 0.000 0.265 78 P C -0.376 176.934 177.300 0.017 0.000 1.187 78 P CA 0.327 63.439 63.100 0.020 0.000 0.766 78 P CB 0.490 32.199 31.700 0.016 0.000 0.820 79 E N 0.320 120.526 120.200 0.010 0.000 2.393 79 E HA 0.680 5.030 4.350 -0.000 0.000 0.273 79 E C -1.041 175.553 176.600 -0.009 0.000 0.918 79 E CA -1.070 55.332 56.400 0.003 0.000 0.773 79 E CB 1.964 31.666 29.700 0.003 0.000 1.275 79 E HN 0.314 nan 8.360 nan 0.000 0.451 80 S N 0.255 115.948 115.700 -0.012 0.000 2.661 80 S HA 0.214 4.684 4.470 -0.000 0.000 0.285 80 S C 0.362 174.942 174.600 -0.035 0.000 1.138 80 S CA -0.665 57.520 58.200 -0.025 0.000 0.855 80 S CB 1.709 64.897 63.200 -0.019 0.000 1.136 80 S HN 0.531 nan 8.310 nan 0.000 0.484 81 E N 0.711 120.877 120.200 -0.056 0.000 2.204 81 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 81 E C -0.146 176.416 176.600 -0.064 0.000 0.989 81 E CA 1.055 57.406 56.400 -0.082 0.000 0.824 81 E CB -0.407 29.218 29.700 -0.125 0.000 0.756 81 E HN 0.762 nan 8.360 nan 0.000 0.477 82 D N -0.270 120.109 120.400 -0.035 0.000 2.978 82 D HA -0.193 4.447 4.640 -0.000 0.000 0.205 82 D C 0.170 176.470 176.300 0.001 0.000 1.093 82 D CA 1.452 55.450 54.000 -0.003 0.000 1.006 82 D CB -0.979 39.835 40.800 0.024 0.000 1.116 82 D HN 0.415 nan 8.370 nan 0.000 0.419 83 R N -0.582 119.885 120.500 -0.055 0.000 2.867 83 R HA 0.786 5.126 4.340 -0.000 0.000 0.268 83 R C -3.070 173.179 176.300 -0.086 0.000 1.014 83 R CA -1.683 54.378 56.100 -0.066 0.000 0.946 83 R CB 0.993 31.161 30.300 -0.219 0.000 1.208 83 R HN -0.196 nan 8.270 nan 0.000 0.477 84 P HA 0.364 nan 4.420 nan 0.000 0.288 84 P C -0.843 176.404 177.300 -0.088 0.000 1.267 84 P CA -0.590 62.477 63.100 -0.055 0.000 0.815 84 P CB 0.853 32.543 31.700 -0.017 0.000 0.989 85 I N 1.710 122.229 120.570 -0.087 0.000 2.371 85 I HA 0.318 4.488 4.170 -0.000 0.000 0.282 85 I C 0.470 176.547 176.117 -0.066 0.000 1.031 85 I CA -0.909 60.330 61.300 -0.102 0.000 1.180 85 I CB 1.279 39.205 38.000 -0.124 0.000 1.336 85 I HN 0.356 nan 8.210 nan 0.000 0.467 86 A N 8.395 131.184 122.820 -0.051 0.000 3.076 86 A HA 0.367 4.687 4.320 -0.000 0.000 0.269 86 A C -0.023 177.547 177.584 -0.022 0.000 1.916 86 A CA 0.385 52.405 52.037 -0.030 0.000 1.492 86 A CB -0.585 18.403 19.000 -0.021 0.000 1.000 86 A HN 0.645 nan 8.150 nan 0.000 0.615 87 L N 0.425 121.637 121.223 -0.019 0.000 2.370 87 L HA 0.802 5.142 4.340 -0.000 0.000 0.266 87 L C 0.046 176.940 176.870 0.039 0.000 1.002 87 L CA -0.565 54.283 54.840 0.013 0.000 0.818 87 L CB 2.225 44.282 42.059 -0.004 0.000 1.325 87 L HN 0.464 nan 8.230 nan 0.000 0.418 88 A N 2.699 125.568 122.820 0.083 0.000 2.498 88 A HA 0.629 4.948 4.320 -0.000 0.000 0.298 88 A C -0.766 176.903 177.584 0.142 0.000 1.075 88 A CA -0.740 51.355 52.037 0.096 0.000 0.714 88 A CB 1.742 20.769 19.000 0.044 0.000 1.299 88 A HN 0.722 nan 8.150 nan 0.000 0.407 89 R N 0.536 121.128 120.500 0.153 0.000 2.585 89 R HA 0.139 4.478 4.340 -0.000 0.000 0.275 89 R C 0.958 177.239 176.300 -0.032 0.000 1.018 89 R CA 1.113 57.252 56.100 0.064 0.000 1.072 89 R CB 0.380 30.718 30.300 0.063 0.000 0.953 89 R HN 0.883 nan 8.270 nan 0.000 0.419 90 T N -1.514 112.976 114.554 -0.107 0.000 3.054 90 T HA 0.374 4.724 4.350 -0.000 0.000 0.255 90 T C 0.293 174.891 174.700 -0.170 0.000 1.035 90 T CA 0.005 62.043 62.100 -0.104 0.000 0.941 90 T CB 0.624 69.443 68.868 -0.082 0.000 1.026 90 T HN 0.564 nan 8.240 nan 0.000 0.533 91 A N 0.833 123.533 122.820 -0.200 0.000 2.587 91 A HA 0.686 5.006 4.320 -0.000 0.000 0.293 91 A C 0.787 178.255 177.584 -0.193 0.000 1.087 91 A CA -0.258 51.586 52.037 -0.321 0.000 0.692 91 A CB 1.232 19.804 19.000 -0.712 0.000 1.291 91 A HN 0.624 nan 8.150 nan 0.000 0.407 92 V N -0.812 118.986 119.914 -0.192 0.000 3.461 92 V HA 0.262 4.382 4.120 -0.000 0.000 0.267 92 V C 0.598 176.667 176.094 -0.042 0.000 1.186 92 V CA 1.466 63.709 62.300 -0.094 0.000 1.154 92 V CB -1.406 30.369 31.823 -0.079 0.000 0.802 92 V HN 1.252 nan 8.190 nan 0.000 0.474 93 S N -1.414 114.272 115.700 -0.024 0.000 2.704 93 S HA 0.519 4.989 4.470 -0.000 0.000 0.296 93 S C -0.400 174.303 174.600 0.171 0.000 1.138 93 S CA -0.808 57.438 58.200 0.077 0.000 0.875 93 S CB 1.465 64.726 63.200 0.102 0.000 1.151 93 S HN 0.378 nan 8.310 nan 0.000 0.500 94 E N -0.193 120.095 120.200 0.147 0.000 2.508 94 E HA 0.298 4.648 4.350 -0.000 0.000 0.266 94 E C 1.163 177.860 176.600 0.160 0.000 1.010 94 E CA 1.598 58.078 56.400 0.133 0.000 0.955 94 E CB 0.177 29.921 29.700 0.074 0.000 0.946 94 E HN 1.204 nan 8.360 nan 0.000 0.454 95 G N 2.207 111.056 108.800 0.082 0.000 2.194 95 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.236 95 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.236 95 G C -0.075 174.687 174.900 -0.230 0.000 0.987 95 G CA -0.119 44.928 45.100 -0.089 0.000 0.635 95 G HN 0.384 nan 8.290 nan 0.000 0.520 96 F N 1.293 121.192 119.950 -0.085 0.000 2.410 96 F HA 0.658 5.185 4.527 -0.000 0.000 0.324 96 F C -1.540 174.100 175.800 -0.266 0.000 1.093 96 F CA -2.251 55.666 58.000 -0.138 0.000 1.028 96 F CB 0.666 39.584 39.000 -0.137 0.000 1.309 96 F HN -0.164 nan 8.300 nan 0.000 0.499 97 P HA 0.172 nan 4.420 nan 0.000 0.272 97 P C -1.621 175.487 177.300 -0.320 0.000 1.230 97 P CA -0.120 62.930 63.100 -0.084 0.000 0.788 97 P CB 0.328 32.043 31.700 0.024 0.000 0.949 98 H N -0.334 118.768 119.070 0.054 0.000 2.685 98 H HA 0.551 5.106 4.556 -0.000 0.000 0.307 98 H C -0.120 175.224 175.328 0.027 0.000 1.017 98 H CA -0.643 55.425 56.048 0.034 0.000 1.237 98 H CB 0.601 30.374 29.762 0.018 0.000 1.409 98 H HN 0.387 nan 8.280 nan 0.000 0.488 99 A N 4.834 127.706 122.820 0.086 0.000 2.488 99 A HA 0.256 4.576 4.320 -0.000 0.000 0.249 99 A C -2.231 175.382 177.584 0.048 0.000 1.083 99 A CA -1.248 50.823 52.037 0.057 0.000 0.768 99 A CB -0.185 18.832 19.000 0.028 0.000 1.017 99 A HN 0.436 nan 8.150 nan 0.000 0.496 100 P HA 0.034 nan 4.420 nan 0.000 0.264 100 P C 1.060 178.351 177.300 -0.015 0.000 1.193 100 P CA 0.561 63.654 63.100 -0.011 0.000 0.763 100 P CB 0.538 32.197 31.700 -0.069 0.000 0.810 101 T N 0.048 114.595 114.554 -0.012 0.000 3.113 101 T HA 0.219 4.569 4.350 -0.000 0.000 0.256 101 T C 0.970 175.659 174.700 -0.020 0.000 1.131 101 T CA 0.691 62.784 62.100 -0.011 0.000 1.074 101 T CB -0.222 68.642 68.868 -0.005 0.000 0.944 101 T HN 0.435 nan 8.240 nan 0.000 0.516 102 G N 0.364 109.145 108.800 -0.033 0.000 3.214 102 G HA2 0.420 4.380 3.960 -0.000 0.000 0.188 102 G HA3 0.420 4.380 3.960 -0.000 0.000 0.188 102 G C -1.681 173.179 174.900 -0.066 0.000 1.126 102 G CA -0.407 44.671 45.100 -0.036 0.000 0.796 102 G HN 0.285 nan 8.290 nan 0.000 0.631 103 D N 0.936 121.297 120.400 -0.065 0.000 2.317 103 D HA 0.285 4.925 4.640 -0.000 0.000 0.234 103 D C -1.479 174.737 176.300 -0.140 0.000 1.112 103 D CA -1.761 52.173 54.000 -0.110 0.000 0.840 103 D CB 2.428 43.191 40.800 -0.062 0.000 1.078 103 D HN -0.023 nan 8.370 nan 0.000 0.486 104 P HA -0.130 nan 4.420 nan 0.000 0.219 104 P C 1.897 179.102 177.300 -0.157 0.000 1.150 104 P CA 0.555 63.478 63.100 -0.295 0.000 0.814 104 P CB 0.300 31.595 31.700 -0.675 0.000 0.787 105 M N 0.728 120.215 119.600 -0.188 0.000 2.255 105 M HA -0.197 4.282 4.480 -0.000 0.000 0.260 105 M C 2.070 178.485 176.300 0.192 0.000 1.069 105 M CA 2.139 57.435 55.300 -0.006 0.000 1.089 105 M CB -1.704 30.863 32.600 -0.056 0.000 1.269 105 M HN -0.020 nan 8.290 nan 0.000 0.434 106 K N -0.157 120.333 120.400 0.150 0.000 2.103 106 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 106 K C 1.520 178.211 176.600 0.152 0.000 1.048 106 K CA 1.367 57.743 56.287 0.150 0.000 0.930 106 K CB -0.209 32.341 32.500 0.083 0.000 0.716 106 K HN 0.306 nan 8.250 nan 0.000 0.444 107 D N -0.530 119.929 120.400 0.099 0.000 2.347 107 D HA 0.006 4.646 4.640 -0.000 0.000 0.215 107 D C 0.757 177.140 176.300 0.137 0.000 0.976 107 D CA 0.913 54.968 54.000 0.092 0.000 0.884 107 D CB 0.227 41.036 40.800 0.015 0.000 0.915 107 D HN 0.375 nan 8.370 nan 0.000 0.526 108 G N 0.802 109.731 108.800 0.215 0.000 2.225 108 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.264 108 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.264 108 G C 0.369 175.238 174.900 -0.051 0.000 1.060 108 G CA 0.614 45.839 45.100 0.207 0.000 0.833 108 G HN 0.464 nan 8.290 nan 0.000 0.498 109 V N -3.445 116.474 119.914 0.009 0.000 3.126 109 V HA 1.027 5.147 4.120 -0.000 0.000 0.314 109 V C 1.317 177.464 176.094 0.088 0.000 1.138 109 V CA 0.332 62.626 62.300 -0.010 0.000 1.034 109 V CB 1.543 33.349 31.823 -0.028 0.000 1.075 109 V HN 2.321 nan 8.190 nan 0.000 0.442 110 G N 2.528 111.379 108.800 0.086 0.000 2.539 110 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.256 110 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.256 110 G C -1.461 173.498 174.900 0.097 0.000 1.233 110 G CA 0.219 45.406 45.100 0.145 0.000 0.936 110 G HN 0.855 nan 8.290 nan 0.000 0.571 111 P HA 0.130 nan 4.420 nan 0.000 0.223 111 P C 1.373 178.710 177.300 0.062 0.000 1.144 111 P CA 2.337 65.438 63.100 0.002 0.000 0.783 111 P CB -0.118 31.506 31.700 -0.127 0.000 0.771 112 A N -1.257 121.656 122.820 0.155 0.000 2.476 112 A HA 0.234 4.554 4.320 -0.000 0.000 0.263 112 A C 0.798 178.490 177.584 0.180 0.000 1.342 112 A CA 0.032 52.168 52.037 0.165 0.000 0.926 112 A CB -0.717 18.395 19.000 0.187 0.000 1.019 112 A HN 0.048 nan 8.150 nan 0.000 0.515 113 S N 1.247 117.008 115.700 0.101 0.000 2.592 113 S HA 0.491 4.961 4.470 -0.000 0.000 0.271 113 S C -0.191 174.484 174.600 0.123 0.000 1.326 113 S CA -0.235 57.974 58.200 0.016 0.000 1.024 113 S CB 0.354 63.522 63.200 -0.052 0.000 0.921 113 S HN 0.692 nan 8.310 nan 0.000 0.527 114 W N -0.064 121.250 121.300 0.024 0.000 3.062 114 W HA 0.750 5.409 4.660 -0.000 0.000 0.336 114 W C -2.124 174.400 176.519 0.008 0.000 1.224 114 W CA -1.019 56.337 57.345 0.018 0.000 1.159 114 W CB 0.450 29.923 29.460 0.022 0.000 1.454 114 W HN 0.278 nan 8.180 nan 0.000 0.569 115 V N 1.890 122.023 119.914 0.365 0.000 2.604 115 V HA 0.470 4.590 4.120 -0.000 0.000 0.305 115 V C 0.576 176.913 176.094 0.405 0.000 1.043 115 V CA -0.873 61.538 62.300 0.185 0.000 0.888 115 V CB 1.327 33.206 31.823 0.092 0.000 0.995 115 V HN 0.733 nan 8.190 nan 0.000 0.429 116 A N 5.608 128.598 122.820 0.284 0.000 3.052 116 A HA 0.169 4.488 4.320 -0.000 0.000 0.285 116 A C 0.711 178.393 177.584 0.164 0.000 1.928 116 A CA 0.363 52.578 52.037 0.297 0.000 1.453 116 A CB -0.760 18.348 19.000 0.180 0.000 0.970 116 A HN 0.792 nan 8.150 nan 0.000 0.603 117 R N 0.112 120.705 120.500 0.155 0.000 2.553 117 R HA 0.396 4.736 4.340 -0.000 0.000 0.263 117 R C 0.349 176.688 176.300 0.065 0.000 1.066 117 R CA -1.097 55.056 56.100 0.088 0.000 1.135 117 R CB 0.502 30.849 30.300 0.079 0.000 1.148 117 R HN 0.571 nan 8.270 nan 0.000 0.558 118 R N 1.109 121.636 120.500 0.045 0.000 2.538 118 R HA -0.099 4.241 4.340 -0.000 0.000 0.282 118 R C -0.240 176.074 176.300 0.023 0.000 1.009 118 R CA 0.456 56.577 56.100 0.035 0.000 1.063 118 R CB -0.005 30.314 30.300 0.032 0.000 0.945 118 R HN 0.428 nan 8.270 nan 0.000 0.414 119 D N 4.399 124.808 120.400 0.015 0.000 2.982 119 D HA 0.137 4.777 4.640 -0.000 0.000 0.238 119 D C -0.739 175.560 176.300 -0.002 0.000 1.168 119 D CA 0.271 54.268 54.000 -0.005 0.000 0.947 119 D CB -0.469 40.323 40.800 -0.014 0.000 1.147 119 D HN 0.312 nan 8.370 nan 0.000 0.450 120 L N 0.173 121.401 121.223 0.008 0.000 2.424 120 L HA 0.470 4.810 4.340 -0.000 0.000 0.258 120 L C -2.402 174.479 176.870 0.020 0.000 0.995 120 L CA -2.386 52.462 54.840 0.013 0.000 0.821 120 L CB 2.436 44.508 42.059 0.021 0.000 1.383 120 L HN -0.196 nan 8.230 nan 0.000 0.410 121 P HA 0.011 nan 4.420 nan 0.000 0.268 121 P C -0.797 176.527 177.300 0.040 0.000 1.205 121 P CA -0.166 62.956 63.100 0.036 0.000 0.771 121 P CB 0.481 32.204 31.700 0.038 0.000 0.858 122 E N 2.744 122.973 120.200 0.049 0.000 2.480 122 E HA 0.035 4.385 4.350 -0.000 0.000 0.258 122 E C -0.643 175.983 176.600 0.044 0.000 0.984 122 E CA -0.030 56.400 56.400 0.050 0.000 0.930 122 E CB 0.000 29.733 29.700 0.054 0.000 0.936 122 E HN 0.332 nan 8.360 nan 0.000 0.466 123 L N 4.246 125.495 121.223 0.043 0.000 2.357 123 L HA 0.251 4.591 4.340 -0.000 0.000 0.273 123 L C 0.414 177.301 176.870 0.028 0.000 1.080 123 L CA -1.051 53.794 54.840 0.008 0.000 0.803 123 L CB 1.008 43.019 42.059 -0.080 0.000 1.174 123 L HN 0.699 nan 8.230 nan 0.000 0.443 124 D N 1.096 121.501 120.400 0.007 0.000 2.414 124 D HA 0.055 4.695 4.640 -0.000 0.000 0.259 124 D C 1.278 177.597 176.300 0.032 0.000 1.269 124 D CA -0.142 53.870 54.000 0.020 0.000 1.028 124 D CB 0.439 41.259 40.800 0.034 0.000 1.093 124 D HN 0.556 nan 8.370 nan 0.000 0.545 125 G N -1.775 107.007 108.800 -0.031 0.000 2.470 125 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.220 125 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.220 125 G C 0.993 175.837 174.900 -0.092 0.000 1.121 125 G CA 0.727 45.782 45.100 -0.075 0.000 0.766 125 G HN 0.674 nan 8.290 nan 0.000 0.553 126 H N -0.890 118.154 119.070 -0.043 0.000 2.529 126 H HA 0.360 4.916 4.556 -0.000 0.000 0.277 126 H C 1.870 176.967 175.328 -0.385 0.000 1.004 126 H CA 0.021 55.955 56.048 -0.191 0.000 1.167 126 H CB 0.526 30.074 29.762 -0.357 0.000 1.445 126 H HN 0.350 nan 8.280 nan 0.000 0.554 127 G N 0.987 109.536 108.800 -0.419 0.000 2.160 127 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.251 127 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.251 127 G C -0.422 174.368 174.900 -0.182 0.000 1.008 127 G CA -0.074 44.585 45.100 -0.734 0.000 0.724 127 G HN 0.403 nan 8.290 nan 0.000 0.514 128 H N 0.026 119.030 119.070 -0.109 0.000 2.502 128 H HA 0.434 4.990 4.556 -0.000 0.000 0.338 128 H C 0.679 175.974 175.328 -0.055 0.000 1.155 128 H CA -1.530 54.482 56.048 -0.060 0.000 1.237 128 H CB 0.553 30.308 29.762 -0.013 0.000 1.534 128 H HN 0.115 nan 8.280 nan 0.000 0.523 129 N N 1.638 120.390 118.700 0.086 0.000 2.374 129 N HA -0.101 4.639 4.740 -0.000 0.000 0.269 129 N C 1.362 176.900 175.510 0.046 0.000 1.310 129 N CA 0.299 53.373 53.050 0.041 0.000 0.877 129 N CB 0.634 39.127 38.487 0.009 0.000 1.096 129 N HN 0.611 nan 8.380 nan 0.000 0.484 130 K N 2.835 123.263 120.400 0.048 0.000 2.103 130 K HA -0.011 4.309 4.320 -0.000 0.000 0.207 130 K C 0.157 176.778 176.600 0.034 0.000 1.048 130 K CA 1.042 57.356 56.287 0.046 0.000 0.930 130 K CB 0.176 32.708 32.500 0.053 0.000 0.716 130 K HN 0.544 nan 8.250 nan 0.000 0.444 131 I N 1.378 121.985 120.570 0.062 0.000 2.441 131 I HA 0.283 4.453 4.170 -0.000 0.000 0.295 131 I C -0.612 175.513 176.117 0.015 0.000 0.994 131 I CA -0.836 60.520 61.300 0.094 0.000 1.144 131 I CB 1.936 40.087 38.000 0.252 0.000 1.314 131 I HN 0.014 nan 8.210 nan 0.000 0.445 132 K N 5.870 126.197 120.400 -0.122 0.000 2.536 132 K HA 0.451 4.770 4.320 -0.000 0.000 0.269 132 K C -2.797 173.401 176.600 -0.671 0.000 0.965 132 K CA -1.749 54.300 56.287 -0.397 0.000 0.860 132 K CB 2.573 34.871 32.500 -0.337 0.000 1.423 132 K HN 0.229 nan 8.250 nan 0.000 0.438 133 P HA -0.023 nan 4.420 nan 0.000 0.268 133 P C 0.343 177.344 177.300 -0.499 0.000 1.204 133 P CA 0.187 62.605 63.100 -1.136 0.000 0.768 133 P CB 0.677 31.724 31.700 -1.088 0.000 0.842 134 M N 4.458 123.883 119.600 -0.292 0.000 2.080 134 M HA -0.229 4.251 4.480 -0.000 0.000 0.260 134 M C 2.031 178.280 176.300 -0.086 0.000 1.068 134 M CA 2.201 57.422 55.300 -0.131 0.000 1.109 134 M CB -0.457 32.140 32.600 -0.005 0.000 1.342 134 M HN 0.294 nan 8.290 nan 0.000 0.405 135 K N -0.273 120.072 120.400 -0.092 0.000 2.442 135 K HA -0.128 4.192 4.320 -0.000 0.000 0.200 135 K C 0.780 177.327 176.600 -0.088 0.000 1.045 135 K CA 1.491 57.740 56.287 -0.063 0.000 0.937 135 K CB -0.361 32.107 32.500 -0.054 0.000 0.757 135 K HN 0.408 nan 8.250 nan 0.000 0.474 136 A N 0.477 123.206 122.820 -0.152 0.000 2.606 136 A HA 0.554 4.874 4.320 -0.000 0.000 0.290 136 A C 0.057 177.559 177.584 -0.136 0.000 1.174 136 A CA -0.158 51.792 52.037 -0.145 0.000 0.958 136 A CB 0.690 19.575 19.000 -0.192 0.000 1.194 136 A HN 0.312 nan 8.150 nan 0.000 0.526 137 A N 0.726 123.490 122.820 -0.095 0.000 2.586 137 A HA 0.690 5.010 4.320 -0.000 0.000 0.320 137 A C 0.417 178.094 177.584 0.155 0.000 1.281 137 A CA 0.143 52.150 52.037 -0.049 0.000 0.775 137 A CB -0.212 18.633 19.000 -0.259 0.000 1.122 137 A HN 1.351 nan 8.150 nan 0.000 0.470 138 A N 1.524 124.413 122.820 0.115 0.000 2.561 138 A HA 0.470 4.790 4.320 -0.000 0.000 0.251 138 A C 0.837 178.552 177.584 0.218 0.000 1.062 138 A CA 0.751 52.865 52.037 0.129 0.000 0.761 138 A CB -0.058 18.978 19.000 0.060 0.000 0.986 138 A HN 1.671 nan 8.150 nan 0.000 0.510 139 G N 2.476 111.371 108.800 0.159 0.000 3.039 139 G HA2 0.532 4.492 3.960 -0.000 0.000 0.329 139 G HA3 0.532 4.492 3.960 -0.000 0.000 0.329 139 G C -0.656 174.355 174.900 0.186 0.000 1.361 139 G CA -0.363 44.825 45.100 0.146 0.000 1.088 139 G HN 0.439 nan 8.290 nan 0.000 0.501 140 F N 2.715 122.730 119.950 0.109 0.000 2.370 140 F HA 0.585 5.112 4.527 -0.000 0.000 0.324 140 F C 0.983 176.907 175.800 0.207 0.000 1.116 140 F CA -0.105 57.974 58.000 0.131 0.000 1.123 140 F CB 1.354 40.371 39.000 0.028 0.000 1.238 140 F HN 0.561 nan 8.300 nan 0.000 0.536 141 H N -1.145 118.013 119.070 0.147 0.000 3.064 141 H HA 0.346 4.902 4.556 -0.000 0.000 0.352 141 H C -1.523 173.855 175.328 0.084 0.000 1.260 141 H CA -1.141 54.962 56.048 0.091 0.000 1.160 141 H CB 0.158 29.941 29.762 0.034 0.000 1.879 141 H HN 0.312 nan 8.280 nan 0.000 0.544 142 V N 2.672 122.636 119.914 0.084 0.000 2.493 142 V HA -0.007 4.112 4.120 -0.000 0.000 0.292 142 V C 1.359 177.462 176.094 0.016 0.000 1.016 142 V CA 1.248 63.565 62.300 0.028 0.000 1.097 142 V CB 0.789 32.651 31.823 0.065 0.000 0.947 142 V HN 0.925 nan 8.190 nan 0.000 0.479 143 S N 2.821 118.481 115.700 -0.067 0.000 2.603 143 S HA 0.686 5.156 4.470 -0.000 0.000 0.232 143 S C 0.241 174.847 174.600 0.010 0.000 1.016 143 S CA 0.271 58.449 58.200 -0.036 0.000 0.976 143 S CB 0.634 63.725 63.200 -0.181 0.000 0.921 143 S HN 1.440 nan 8.310 nan 0.000 0.516 144 A N -0.368 122.457 122.820 0.009 0.000 2.581 144 A HA 0.700 5.020 4.320 -0.000 0.000 0.294 144 A C 0.205 177.799 177.584 0.017 0.000 1.035 144 A CA -0.108 51.938 52.037 0.015 0.000 0.684 144 A CB 0.157 19.161 19.000 0.007 0.000 1.282 144 A HN 1.856 nan 8.150 nan 0.000 0.417 145 G N 0.185 108.996 108.800 0.020 0.000 2.757 145 G HA2 0.335 4.295 3.960 -0.000 0.000 0.638 145 G HA3 0.335 4.295 3.960 -0.000 0.000 0.638 145 G C -0.310 174.606 174.900 0.027 0.000 1.344 145 G CA 0.128 45.241 45.100 0.021 0.000 0.855 145 G HN 1.965 nan 8.290 nan 0.000 0.537 146 K N 0.340 120.757 120.400 0.028 0.000 2.339 146 K HA 0.381 4.700 4.320 -0.000 0.000 0.286 146 K C 0.465 177.088 176.600 0.038 0.000 1.050 146 K CA -0.369 55.937 56.287 0.031 0.000 0.956 146 K CB 0.541 33.059 32.500 0.030 0.000 0.990 146 K HN 0.635 nan 8.250 nan 0.000 0.475 147 N N 6.057 124.782 118.700 0.041 0.000 2.401 147 N HA 0.101 4.841 4.740 -0.000 0.000 0.255 147 N C -1.857 173.683 175.510 0.050 0.000 1.110 147 N CA -2.025 51.054 53.050 0.049 0.000 0.949 147 N CB 1.151 39.669 38.487 0.052 0.000 1.110 147 N HN 0.503 nan 8.380 nan 0.000 0.490 148 P HA 0.045 nan 4.420 nan 0.000 0.227 148 P C 0.496 177.832 177.300 0.061 0.000 1.161 148 P CA 0.361 63.497 63.100 0.059 0.000 0.788 148 P CB 0.364 32.104 31.700 0.066 0.000 0.822 149 I N 0.753 121.362 120.570 0.065 0.000 2.752 149 I HA 0.038 4.208 4.170 -0.000 0.000 0.286 149 I C 1.625 177.773 176.117 0.051 0.000 1.180 149 I CA 1.468 62.806 61.300 0.064 0.000 1.404 149 I CB -0.657 37.383 38.000 0.067 0.000 1.389 149 I HN 0.210 nan 8.210 nan 0.000 0.549 150 G N 5.047 113.875 108.800 0.047 0.000 2.213 150 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.226 150 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.226 150 G C 0.181 175.099 174.900 0.031 0.000 0.992 150 G CA -0.618 44.504 45.100 0.036 0.000 0.632 150 G HN 0.447 nan 8.290 nan 0.000 0.511 151 L N 2.738 123.983 121.223 0.037 0.000 2.452 151 L HA 0.405 4.745 4.340 -0.000 0.000 0.267 151 L C -1.492 175.393 176.870 0.025 0.000 1.188 151 L CA -1.828 53.032 54.840 0.033 0.000 0.821 151 L CB 0.493 42.576 42.059 0.041 0.000 1.102 151 L HN -0.002 nan 8.230 nan 0.000 0.470 152 P HA 0.103 nan 4.420 nan 0.000 0.275 152 P C -0.907 176.395 177.300 0.002 0.000 1.228 152 P CA -0.254 62.846 63.100 -0.000 0.000 0.786 152 P CB 0.979 32.677 31.700 -0.004 0.000 0.927 153 V N 4.277 124.171 119.914 -0.033 0.000 2.370 153 V HA 0.352 4.472 4.120 -0.000 0.000 0.279 153 V C 0.850 176.878 176.094 -0.110 0.000 1.029 153 V CA -0.453 61.821 62.300 -0.042 0.000 0.870 153 V CB 0.591 32.392 31.823 -0.036 0.000 0.984 153 V HN 0.486 nan 8.190 nan 0.000 0.451 154 R N 2.785 123.270 120.500 -0.025 0.000 2.346 154 R HA 0.630 4.970 4.340 -0.000 0.000 0.311 154 R C 0.429 176.711 176.300 -0.031 0.000 0.983 154 R CA -0.241 55.856 56.100 -0.005 0.000 0.880 154 R CB 1.602 31.985 30.300 0.139 0.000 1.100 154 R HN 0.897 nan 8.270 nan 0.000 0.453 155 G N 0.733 109.522 108.800 -0.019 0.000 2.557 155 G HA2 0.099 4.059 3.960 -0.000 0.000 0.292 155 G HA3 0.099 4.059 3.960 -0.000 0.000 0.292 155 G C 0.850 175.783 174.900 0.056 0.000 1.237 155 G CA -0.530 44.625 45.100 0.092 0.000 0.978 155 G HN 0.940 nan 8.290 nan 0.000 0.498 156 C N -0.636 118.703 119.300 0.065 0.000 2.539 156 C HA 0.131 4.591 4.460 -0.000 0.000 0.271 156 C C 1.252 176.319 174.990 0.129 0.000 1.412 156 C CA 0.369 59.458 59.018 0.118 0.000 1.729 156 C CB -1.176 26.610 27.740 0.076 0.000 1.739 156 C HN 0.598 nan 8.230 nan 0.000 0.570 157 D N 0.440 120.903 120.400 0.105 0.000 2.328 157 D HA 0.068 4.708 4.640 -0.000 0.000 0.221 157 D C 1.246 177.592 176.300 0.077 0.000 1.072 157 D CA -0.124 53.924 54.000 0.080 0.000 0.850 157 D CB -0.601 40.238 40.800 0.064 0.000 0.922 157 D HN 0.624 nan 8.370 nan 0.000 0.516 158 L N -1.143 120.145 121.223 0.109 0.000 4.496 158 L HA -0.188 4.152 4.340 -0.000 0.000 0.419 158 L C -0.458 176.443 176.870 0.052 0.000 1.139 158 L CA 0.805 55.700 54.840 0.093 0.000 0.975 158 L CB -1.497 40.599 42.059 0.062 0.000 2.099 158 L HN 0.112 nan 8.230 nan 0.000 0.818 159 E N 1.065 121.285 120.200 0.034 0.000 2.242 159 E HA 0.505 4.855 4.350 -0.000 0.000 0.275 159 E C 0.306 176.879 176.600 -0.045 0.000 1.002 159 E CA -0.792 55.606 56.400 -0.003 0.000 0.841 159 E CB 1.757 31.452 29.700 -0.009 0.000 1.109 159 E HN 0.032 nan 8.360 nan 0.000 0.394 160 I N 1.613 122.146 120.570 -0.061 0.000 2.496 160 I HA 0.068 4.238 4.170 -0.000 0.000 0.285 160 I C 1.131 177.132 176.117 -0.192 0.000 1.080 160 I CA 0.084 61.318 61.300 -0.110 0.000 1.404 160 I CB 0.511 38.467 38.000 -0.072 0.000 1.403 160 I HN 0.555 nan 8.210 nan 0.000 0.539 161 A N 4.593 127.199 122.820 -0.357 0.000 2.140 161 A HA 0.612 4.932 4.320 -0.000 0.000 0.209 161 A C 0.986 178.348 177.584 -0.371 0.000 1.181 161 A CA 0.760 52.475 52.037 -0.538 0.000 0.824 161 A CB 0.242 18.390 19.000 -1.420 0.000 0.879 161 A HN 0.920 nan 8.150 nan 0.000 0.480 162 G N -0.623 108.016 108.800 -0.269 0.000 2.335 162 G HA2 0.454 4.413 3.960 -0.000 0.000 0.291 162 G HA3 0.454 4.413 3.960 -0.000 0.000 0.291 162 G C -1.554 173.296 174.900 -0.083 0.000 1.261 162 G CA -0.154 44.862 45.100 -0.140 0.000 0.871 162 G HN 0.700 nan 8.290 nan 0.000 0.491 163 K N -1.265 119.115 120.400 -0.033 0.000 2.477 163 K HA 0.773 5.093 4.320 -0.000 0.000 0.255 163 K C -1.044 175.572 176.600 0.026 0.000 0.952 163 K CA -0.936 55.349 56.287 -0.003 0.000 0.826 163 K CB 2.432 34.932 32.500 0.000 0.000 1.331 163 K HN 0.470 nan 8.250 nan 0.000 0.437 164 V N 2.961 122.900 119.914 0.042 0.000 2.455 164 V HA 0.094 4.214 4.120 -0.000 0.000 0.273 164 V C 0.880 177.016 176.094 0.069 0.000 1.045 164 V CA -0.303 62.037 62.300 0.067 0.000 0.976 164 V CB 0.825 32.693 31.823 0.075 0.000 0.993 164 V HN 0.779 nan 8.190 nan 0.000 0.475 165 V N -0.136 119.829 119.914 0.086 0.000 3.645 165 V HA 0.517 4.637 4.120 -0.000 0.000 0.275 165 V C 0.179 176.336 176.094 0.105 0.000 1.356 165 V CA 0.428 62.778 62.300 0.083 0.000 1.051 165 V CB 0.552 32.419 31.823 0.073 0.000 0.828 165 V HN 0.775 nan 8.190 nan 0.000 0.441 166 D N -0.995 119.494 120.400 0.147 0.000 2.694 166 D HA 0.500 5.139 4.640 -0.000 0.000 0.260 166 D C -1.555 174.889 176.300 0.240 0.000 1.250 166 D CA -0.397 53.706 54.000 0.173 0.000 0.763 166 D CB 2.124 43.032 40.800 0.180 0.000 1.311 166 D HN 0.138 nan 8.370 nan 0.000 0.420 167 I N 1.368 122.062 120.570 0.207 0.000 2.378 167 I HA 0.371 4.541 4.170 -0.000 0.000 0.291 167 I C -0.640 175.645 176.117 0.281 0.000 0.992 167 I CA -0.778 60.669 61.300 0.244 0.000 1.154 167 I CB 1.323 39.411 38.000 0.147 0.000 1.315 167 I HN 0.205 nan 8.210 nan 0.000 0.448 168 W N 6.775 128.124 121.300 0.083 0.000 2.335 168 W HA 0.483 5.143 4.660 -0.000 0.000 0.307 168 W C -0.162 176.390 176.519 0.056 0.000 1.117 168 W CA -0.704 56.688 57.345 0.080 0.000 1.228 168 W CB 1.261 30.819 29.460 0.163 0.000 1.240 168 W HN 0.154 nan 8.180 nan 0.000 0.468 169 V N 1.088 121.051 119.914 0.082 0.000 2.581 169 V HA 0.430 4.550 4.120 -0.000 0.000 0.303 169 V C -0.141 175.920 176.094 -0.055 0.000 1.041 169 V CA -1.031 61.254 62.300 -0.026 0.000 0.907 169 V CB 1.869 33.574 31.823 -0.196 0.000 0.994 169 V HN 0.458 nan 8.190 nan 0.000 0.442 170 D N 2.710 123.106 120.400 -0.008 0.000 2.358 170 D HA 0.232 4.872 4.640 -0.000 0.000 0.258 170 D C 0.772 177.043 176.300 -0.049 0.000 1.223 170 D CA 0.325 54.323 54.000 -0.003 0.000 0.886 170 D CB 1.338 42.154 40.800 0.026 0.000 1.120 170 D HN 0.626 nan 8.370 nan 0.000 0.482 171 I N 6.203 126.726 120.570 -0.078 0.000 2.235 171 I HA -0.073 4.097 4.170 -0.000 0.000 0.241 171 I C -0.562 175.648 176.117 0.154 0.000 1.085 171 I CA 0.199 61.456 61.300 -0.072 0.000 1.378 171 I CB -0.622 37.303 38.000 -0.126 0.000 1.076 171 I HN 0.450 nan 8.210 nan 0.000 0.415 172 P HA -0.180 nan 4.420 nan 0.000 0.215 172 P C 1.192 178.556 177.300 0.106 0.000 1.153 172 P CA 1.570 64.741 63.100 0.118 0.000 0.853 172 P CB -0.064 31.684 31.700 0.079 0.000 0.788 173 E N -0.589 119.662 120.200 0.085 0.000 2.216 173 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 173 E C 0.596 177.252 176.600 0.095 0.000 0.988 173 E CA 0.300 56.742 56.400 0.071 0.000 0.834 173 E CB -0.326 29.401 29.700 0.046 0.000 0.772 173 E HN 0.320 nan 8.360 nan 0.000 0.479 174 Q N -0.276 119.615 119.800 0.151 0.000 2.461 174 Q HA -0.189 4.151 4.340 -0.000 0.000 0.298 174 Q C -0.522 175.558 176.000 0.133 0.000 1.399 174 Q CA 0.531 56.467 55.803 0.221 0.000 0.778 174 Q CB -1.450 27.398 28.738 0.182 0.000 1.130 174 Q HN 0.298 nan 8.270 nan 0.000 0.407 175 M N -2.783 116.872 119.600 0.091 0.000 2.593 175 M HA 0.858 5.338 4.480 -0.000 0.000 0.290 175 M C -0.766 175.557 176.300 0.038 0.000 1.244 175 M CA -0.764 54.568 55.300 0.052 0.000 0.857 175 M CB 1.836 34.450 32.600 0.024 0.000 1.738 175 M HN 0.010 nan 8.290 nan 0.000 0.461 176 A N 1.676 124.513 122.820 0.028 0.000 2.302 176 A HA 0.516 4.835 4.320 -0.000 0.000 0.295 176 A C 0.425 177.994 177.584 -0.025 0.000 1.235 176 A CA -0.645 51.410 52.037 0.030 0.000 0.876 176 A CB 0.120 19.144 19.000 0.041 0.000 1.133 176 A HN 0.953 nan 8.150 nan 0.000 0.533 177 R N 1.356 121.834 120.500 -0.036 0.000 2.195 177 R HA 0.229 4.569 4.340 -0.000 0.000 0.197 177 R C -0.871 175.110 176.300 -0.531 0.000 0.990 177 R CA 0.840 56.769 56.100 -0.285 0.000 1.048 177 R CB 0.304 30.423 30.300 -0.301 0.000 0.997 177 R HN 0.685 nan 8.270 nan 0.000 0.502 178 F N 0.299 120.295 119.950 0.077 0.000 2.591 178 F HA 0.409 4.936 4.527 -0.000 0.000 0.309 178 F C -0.405 175.431 175.800 0.060 0.000 1.098 178 F CA -0.969 57.039 58.000 0.012 0.000 0.937 178 F CB 1.675 40.597 39.000 -0.129 0.000 1.250 178 F HN -0.305 nan 8.300 nan 0.000 0.447 179 L N 2.281 123.634 121.223 0.218 0.000 2.276 179 L HA 0.361 4.701 4.340 -0.000 0.000 0.286 179 L C 0.051 176.992 176.870 0.119 0.000 1.061 179 L CA -0.405 54.539 54.840 0.174 0.000 0.807 179 L CB 1.211 43.349 42.059 0.131 0.000 1.177 179 L HN 0.636 nan 8.230 nan 0.000 0.429 180 E N 2.933 123.228 120.200 0.158 0.000 2.194 180 E HA 0.327 4.677 4.350 -0.000 0.000 0.284 180 E C -1.297 175.361 176.600 0.096 0.000 1.035 180 E CA -0.466 55.987 56.400 0.088 0.000 0.836 180 E CB 1.434 31.306 29.700 0.288 0.000 1.070 180 E HN 0.290 nan 8.360 nan 0.000 0.401 181 V N 4.871 124.821 119.914 0.060 0.000 2.448 181 V HA 0.204 4.324 4.120 -0.000 0.000 0.295 181 V C 0.078 176.204 176.094 0.052 0.000 1.025 181 V CA -0.759 61.585 62.300 0.074 0.000 0.859 181 V CB 1.646 33.543 31.823 0.124 0.000 0.988 181 V HN 0.661 nan 8.190 nan 0.000 0.431 182 E N 4.252 124.475 120.200 0.038 0.000 2.229 182 E HA 0.424 4.774 4.350 -0.000 0.000 0.283 182 E C -0.910 175.691 176.600 0.002 0.000 1.030 182 E CA -0.259 56.154 56.400 0.022 0.000 0.836 182 E CB 1.259 30.971 29.700 0.020 0.000 1.068 182 E HN 0.509 nan 8.360 nan 0.000 0.401 183 L N 3.001 124.225 121.223 0.003 0.000 2.416 183 L HA 0.224 4.564 4.340 -0.000 0.000 0.262 183 L C 1.657 178.516 176.870 -0.017 0.000 1.093 183 L CA -0.350 54.484 54.840 -0.011 0.000 0.801 183 L CB 0.678 42.744 42.059 0.010 0.000 1.191 183 L HN 0.538 nan 8.230 nan 0.000 0.459 184 K N 0.445 120.829 120.400 -0.027 0.000 2.442 184 K HA -0.180 4.140 4.320 -0.000 0.000 0.199 184 K C 0.978 177.570 176.600 -0.012 0.000 1.044 184 K CA 1.744 58.018 56.287 -0.023 0.000 0.941 184 K CB -0.036 32.447 32.500 -0.029 0.000 0.759 184 K HN 0.725 nan 8.250 nan 0.000 0.472 185 D N -1.129 119.266 120.400 -0.008 0.000 2.339 185 D HA 0.081 4.721 4.640 -0.000 0.000 0.217 185 D C 1.185 177.482 176.300 -0.005 0.000 1.050 185 D CA 0.595 54.591 54.000 -0.006 0.000 0.856 185 D CB 0.317 41.114 40.800 -0.005 0.000 0.922 185 D HN 0.372 nan 8.370 nan 0.000 0.518 186 G N 0.381 109.179 108.800 -0.003 0.000 2.241 186 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.244 186 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.244 186 G C 0.506 175.406 174.900 0.001 0.000 0.998 186 G CA 0.455 45.555 45.100 -0.000 0.000 0.621 186 G HN 0.853 nan 8.290 nan 0.000 0.519 187 S N 0.264 115.962 115.700 -0.003 0.000 2.608 187 S HA 0.678 5.148 4.470 -0.000 0.000 0.261 187 S C 0.327 174.927 174.600 -0.001 0.000 1.314 187 S CA 0.967 59.163 58.200 -0.006 0.000 0.992 187 S CB 1.601 64.790 63.200 -0.017 0.000 0.935 187 S HN 1.770 nan 8.310 nan 0.000 0.564 188 T N -0.768 113.781 114.554 -0.008 0.000 2.924 188 T HA 0.762 5.112 4.350 -0.000 0.000 0.291 188 T C -0.839 173.827 174.700 -0.056 0.000 1.045 188 T CA -1.147 60.947 62.100 -0.010 0.000 1.015 188 T CB 1.260 70.137 68.868 0.015 0.000 1.103 188 T HN 0.661 nan 8.240 nan 0.000 0.496 189 R N 1.083 121.547 120.500 -0.059 0.000 2.807 189 R HA 0.549 4.889 4.340 -0.000 0.000 0.276 189 R C -0.735 175.457 176.300 -0.179 0.000 0.979 189 R CA -0.979 55.046 56.100 -0.126 0.000 0.928 189 R CB 1.798 32.057 30.300 -0.068 0.000 1.191 189 R HN 0.688 nan 8.270 nan 0.000 0.471 190 L N 2.444 123.473 121.223 -0.323 0.000 2.326 190 L HA 0.405 4.745 4.340 -0.000 0.000 0.278 190 L C -0.291 176.502 176.870 -0.128 0.000 1.092 190 L CA -0.676 53.925 54.840 -0.399 0.000 0.810 190 L CB 0.693 42.216 42.059 -0.893 0.000 1.153 190 L HN 0.131 nan 8.230 nan 0.000 0.439 191 L N 4.601 125.863 121.223 0.066 0.000 2.356 191 L HA 0.471 4.811 4.340 -0.000 0.000 0.277 191 L C -2.276 174.765 176.870 0.285 0.000 0.996 191 L CA -1.808 53.115 54.840 0.139 0.000 0.822 191 L CB 1.974 44.091 42.059 0.098 0.000 1.256 191 L HN 0.236 nan 8.230 nan 0.000 0.413 192 P HA 0.042 nan 4.420 nan 0.000 0.264 192 P C 0.691 177.942 177.300 -0.081 0.000 1.193 192 P CA -0.041 63.026 63.100 -0.055 0.000 0.763 192 P CB 0.602 32.282 31.700 -0.033 0.000 0.810 193 M N 3.504 122.995 119.600 -0.182 0.000 2.374 193 M HA -0.152 4.328 4.480 -0.000 0.000 0.264 193 M C 1.080 177.342 176.300 -0.064 0.000 1.067 193 M CA 1.915 57.163 55.300 -0.087 0.000 1.103 193 M CB -0.663 31.872 32.600 -0.109 0.000 1.402 193 M HN 0.268 nan 8.290 nan 0.000 0.444 194 Q N -1.188 118.556 119.800 -0.094 0.000 2.365 194 Q HA 0.189 4.529 4.340 -0.000 0.000 0.203 194 Q C 0.324 176.301 176.000 -0.039 0.000 0.929 194 Q CA 0.516 56.279 55.803 -0.067 0.000 0.948 194 Q CB 0.183 28.866 28.738 -0.091 0.000 1.043 194 Q HN 0.387 nan 8.270 nan 0.000 0.505 195 M N 0.122 119.705 119.600 -0.029 0.000 2.821 195 M HA 0.240 4.720 4.480 -0.000 0.000 0.432 195 M C -0.688 175.611 176.300 -0.001 0.000 1.291 195 M CA -0.011 55.279 55.300 -0.017 0.000 0.838 195 M CB 1.198 33.783 32.600 -0.025 0.000 1.505 195 M HN -0.005 nan 8.290 nan 0.000 0.523 196 V N -1.740 118.182 119.914 0.014 0.000 2.823 196 V HA 0.661 4.780 4.120 -0.000 0.000 0.312 196 V C -0.632 175.494 176.094 0.052 0.000 1.072 196 V CA -0.877 61.445 62.300 0.037 0.000 0.937 196 V CB 3.019 34.872 31.823 0.051 0.000 1.013 196 V HN 0.274 nan 8.190 nan 0.000 0.430 197 K N 2.598 123.049 120.400 0.085 0.000 2.367 197 K HA 0.628 4.948 4.320 -0.000 0.000 0.263 197 K C -1.246 175.409 176.600 0.093 0.000 1.000 197 K CA -0.616 55.727 56.287 0.093 0.000 0.891 197 K CB 1.843 34.420 32.500 0.128 0.000 1.117 197 K HN 0.744 nan 8.250 nan 0.000 0.443 198 V N 5.213 125.167 119.914 0.066 0.000 2.405 198 V HA 0.086 4.205 4.120 -0.000 0.000 0.264 198 V C 0.233 176.359 176.094 0.053 0.000 1.048 198 V CA -0.149 62.187 62.300 0.060 0.000 0.966 198 V CB 0.854 32.706 31.823 0.050 0.000 1.015 198 V HN 0.806 nan 8.190 nan 0.000 0.477 199 Q N 2.320 122.153 119.800 0.055 0.000 2.207 199 Q HA 0.345 4.685 4.340 -0.000 0.000 0.237 199 Q C 1.422 177.442 176.000 0.034 0.000 0.998 199 Q CA -0.137 55.691 55.803 0.041 0.000 0.951 199 Q CB 1.398 30.160 28.738 0.040 0.000 1.213 199 Q HN 0.800 nan 8.270 nan 0.000 0.499 200 S N 0.598 116.314 115.700 0.025 0.000 2.356 200 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 200 S C 1.001 175.616 174.600 0.024 0.000 1.032 200 S CA 1.706 59.920 58.200 0.022 0.000 1.005 200 S CB -0.280 62.930 63.200 0.016 0.000 0.867 200 S HN 0.780 nan 8.310 nan 0.000 0.449 201 N N 1.560 120.274 118.700 0.024 0.000 2.238 201 N HA 0.164 4.903 4.740 -0.000 0.000 0.235 201 N C -0.067 175.460 175.510 0.030 0.000 1.209 201 N CA -0.521 52.543 53.050 0.024 0.000 0.879 201 N CB 0.214 38.711 38.487 0.017 0.000 1.136 201 N HN 0.769 nan 8.380 nan 0.000 0.517 202 R N -1.991 118.533 120.500 0.040 0.000 2.728 202 R HA 0.447 4.787 4.340 -0.000 0.000 0.274 202 R C -2.158 174.184 176.300 0.071 0.000 1.032 202 R CA -0.832 55.300 56.100 0.053 0.000 0.866 202 R CB 0.485 30.822 30.300 0.061 0.000 1.263 202 R HN -0.198 nan 8.270 nan 0.000 0.475 203 V N 1.924 121.885 119.914 0.077 0.000 2.383 203 V HA 0.273 4.393 4.120 -0.000 0.000 0.275 203 V C -0.639 175.532 176.094 0.128 0.000 1.036 203 V CA -0.496 61.861 62.300 0.095 0.000 0.889 203 V CB 0.791 32.664 31.823 0.083 0.000 0.985 203 V HN 0.703 nan 8.190 nan 0.000 0.459 204 H N 4.090 123.194 119.070 0.056 0.000 2.488 204 H HA 0.638 5.194 4.556 -0.000 0.000 0.322 204 H C -0.892 174.488 175.328 0.086 0.000 1.078 204 H CA -0.358 55.729 56.048 0.065 0.000 1.260 204 H CB 1.620 31.410 29.762 0.045 0.000 1.425 204 H HN 0.392 nan 8.280 nan 0.000 0.471 205 V N 6.102 125.722 119.914 -0.490 0.000 2.326 205 V HA 0.072 4.192 4.120 -0.000 0.000 0.281 205 V C 0.704 176.594 176.094 -0.340 0.000 1.015 205 V CA -0.669 61.498 62.300 -0.222 0.000 0.823 205 V CB 1.176 33.022 31.823 0.039 0.000 1.009 205 V HN 0.865 nan 8.190 nan 0.000 0.436 206 N N 4.041 122.635 118.700 -0.177 0.000 2.300 206 N HA -0.041 4.699 4.740 -0.000 0.000 0.179 206 N C 1.917 177.401 175.510 -0.043 0.000 1.016 206 N CA 1.393 54.408 53.050 -0.058 0.000 0.876 206 N CB 0.149 38.680 38.487 0.073 0.000 0.979 206 N HN 0.769 nan 8.380 nan 0.000 0.432 207 A N 0.043 122.824 122.820 -0.066 0.000 1.933 207 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 207 A C 0.600 178.127 177.584 -0.095 0.000 1.175 207 A CA 0.947 52.935 52.037 -0.082 0.000 0.628 207 A CB -0.295 18.645 19.000 -0.100 0.000 0.814 207 A HN 0.245 nan 8.150 nan 0.000 0.444 208 L N 0.019 121.179 121.223 -0.106 0.000 2.342 208 L HA 0.428 4.768 4.340 -0.000 0.000 0.271 208 L C 0.042 176.969 176.870 0.095 0.000 1.008 208 L CA -0.778 54.007 54.840 -0.090 0.000 0.818 208 L CB 2.149 43.998 42.059 -0.350 0.000 1.296 208 L HN 0.228 nan 8.230 nan 0.000 0.427 209 S N -0.901 114.875 115.700 0.126 0.000 2.585 209 S HA 0.173 4.643 4.470 -0.000 0.000 0.277 209 S C 1.074 175.866 174.600 0.321 0.000 1.241 209 S CA -0.204 58.105 58.200 0.182 0.000 1.041 209 S CB 1.619 64.884 63.200 0.108 0.000 0.987 209 S HN 0.752 nan 8.310 nan 0.000 0.512 210 S N 0.806 116.645 115.700 0.233 0.000 2.402 210 S HA -0.231 4.239 4.470 -0.000 0.000 0.233 210 S C 1.238 175.957 174.600 0.199 0.000 1.030 210 S CA 1.368 59.643 58.200 0.124 0.000 1.003 210 S CB -0.887 62.279 63.200 -0.056 0.000 0.813 210 S HN 0.910 nan 8.310 nan 0.000 0.477 211 D N 1.267 121.769 120.400 0.170 0.000 2.363 211 D HA 0.009 4.649 4.640 -0.000 0.000 0.220 211 D C 1.577 177.989 176.300 0.187 0.000 0.994 211 D CA 0.273 54.358 54.000 0.143 0.000 0.890 211 D CB -0.350 40.505 40.800 0.091 0.000 0.906 211 D HN 0.476 nan 8.370 nan 0.000 0.530 212 L N -1.047 120.330 121.223 0.258 0.000 2.554 212 L HA 0.141 4.480 4.340 -0.000 0.000 0.225 212 L C 1.709 178.749 176.870 0.284 0.000 1.104 212 L CA -0.137 54.846 54.840 0.238 0.000 0.866 212 L CB -0.156 41.978 42.059 0.127 0.000 1.047 212 L HN -0.181 nan 8.230 nan 0.000 0.468 213 F N 0.708 120.721 119.950 0.106 0.000 2.102 213 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 213 F C 2.658 178.463 175.800 0.007 0.000 1.105 213 F CA 1.374 59.416 58.000 0.069 0.000 1.239 213 F CB -0.865 38.153 39.000 0.029 0.000 0.991 213 F HN 0.040 nan 8.300 nan 0.000 0.474 214 A N 0.237 123.174 122.820 0.195 0.000 1.948 214 A HA -0.159 4.160 4.320 -0.000 0.000 0.220 214 A C 2.517 180.092 177.584 -0.015 0.000 1.177 214 A CA 1.887 53.963 52.037 0.066 0.000 0.636 214 A CB -1.655 17.378 19.000 0.055 0.000 0.815 214 A HN 0.427 nan 8.150 nan 0.000 0.449 215 G N -0.610 108.194 108.800 0.007 0.000 2.534 215 G HA2 0.125 4.084 3.960 -0.000 0.000 0.217 215 G HA3 0.125 4.084 3.960 -0.000 0.000 0.217 215 G C 0.687 175.218 174.900 -0.616 0.000 1.128 215 G CA 0.121 45.150 45.100 -0.118 0.000 0.784 215 G HN 0.509 nan 8.290 nan 0.000 0.542 216 I N 1.812 122.045 120.570 -0.561 0.000 2.845 216 I HA 0.032 4.202 4.170 -0.000 0.000 0.296 216 I C -1.827 173.935 176.117 -0.593 0.000 1.216 216 I CA -1.425 59.394 61.300 -0.801 0.000 1.438 216 I CB 0.627 38.431 38.000 -0.327 0.000 1.342 216 I HN -0.052 nan 8.210 nan 0.000 0.577 217 P HA -0.035 nan 4.420 nan 0.000 0.263 217 P C -0.389 176.725 177.300 -0.310 0.000 1.175 217 P CA 0.149 63.012 63.100 -0.394 0.000 0.761 217 P CB 0.290 31.768 31.700 -0.370 0.000 0.794 218 T N 0.970 115.372 114.554 -0.252 0.000 2.943 218 T HA 0.695 5.045 4.350 -0.000 0.000 0.284 218 T C 0.301 174.874 174.700 -0.211 0.000 1.015 218 T CA -0.954 61.018 62.100 -0.214 0.000 1.042 218 T CB 0.716 69.489 68.868 -0.158 0.000 1.055 218 T HN 0.339 nan 8.240 nan 0.000 0.500 219 I N -0.440 120.010 120.570 -0.200 0.000 2.607 219 I HA 0.577 4.747 4.170 -0.000 0.000 0.305 219 I C 1.012 177.063 176.117 -0.111 0.000 0.995 219 I CA -1.401 59.789 61.300 -0.182 0.000 1.148 219 I CB 1.963 39.819 38.000 -0.239 0.000 1.323 219 I HN 0.725 nan 8.210 nan 0.000 0.461 220 K N 2.699 123.046 120.400 -0.088 0.000 2.148 220 K HA 0.053 4.373 4.320 -0.000 0.000 0.204 220 K C 0.730 177.314 176.600 -0.026 0.000 1.050 220 K CA 0.887 57.141 56.287 -0.056 0.000 0.942 220 K CB -0.296 32.174 32.500 -0.050 0.000 0.724 220 K HN 0.633 nan 8.250 nan 0.000 0.446 221 S N -0.168 115.530 115.700 -0.003 0.000 2.548 221 S HA 0.449 4.919 4.470 -0.000 0.000 0.286 221 S C -2.452 172.203 174.600 0.092 0.000 1.098 221 S CA -1.763 56.455 58.200 0.029 0.000 0.930 221 S CB 1.717 64.931 63.200 0.025 0.000 1.070 221 S HN -0.077 nan 8.310 nan 0.000 0.480 222 P HA 0.134 nan 4.420 nan 0.000 0.239 222 P C 0.488 177.913 177.300 0.209 0.000 1.184 222 P CA 0.658 63.853 63.100 0.158 0.000 0.760 222 P CB -0.040 31.705 31.700 0.075 0.000 0.884 223 T N -4.485 110.150 114.554 0.135 0.000 3.130 223 T HA 0.193 4.543 4.350 -0.000 0.000 0.288 223 T C 0.055 174.718 174.700 -0.063 0.000 0.936 223 T CA -0.451 61.593 62.100 -0.093 0.000 0.897 223 T CB 0.099 68.907 68.868 -0.100 0.000 1.178 223 T HN 0.214 nan 8.240 nan 0.000 0.543 224 E N 0.069 120.376 120.200 0.179 0.000 2.390 224 E HA 0.677 5.027 4.350 -0.000 0.000 0.280 224 E C -1.916 174.840 176.600 0.260 0.000 0.992 224 E CA -1.218 55.308 56.400 0.210 0.000 0.790 224 E CB 2.405 32.148 29.700 0.071 0.000 1.248 224 E HN -0.000 nan 8.360 nan 0.000 0.447 225 V N 1.711 121.757 119.914 0.220 0.000 2.487 225 V HA 0.497 4.617 4.120 -0.000 0.000 0.298 225 V C -0.187 175.915 176.094 0.012 0.000 1.028 225 V CA 0.035 62.348 62.300 0.022 0.000 0.860 225 V CB 1.754 33.474 31.823 -0.172 0.000 0.991 225 V HN 0.924 nan 8.190 nan 0.000 0.427 226 T N 4.267 118.802 114.554 -0.031 0.000 2.828 226 T HA 0.314 4.664 4.350 -0.000 0.000 0.290 226 T C 1.354 176.043 174.700 -0.018 0.000 1.019 226 T CA -0.277 61.812 62.100 -0.018 0.000 1.031 226 T CB 0.988 69.838 68.868 -0.031 0.000 1.001 226 T HN 0.559 nan 8.240 nan 0.000 0.531 227 L N 0.942 122.170 121.223 0.008 0.000 2.042 227 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 227 L C 2.599 179.474 176.870 0.008 0.000 1.076 227 L CA 1.317 56.171 54.840 0.023 0.000 0.749 227 L CB -0.723 41.356 42.059 0.033 0.000 0.893 227 L HN 0.679 nan 8.230 nan 0.000 0.432 228 L N -0.167 121.047 121.223 -0.015 0.000 2.027 228 L HA -0.201 4.139 4.340 -0.000 0.000 0.206 228 L C 2.385 179.174 176.870 -0.136 0.000 1.074 228 L CA 1.654 56.469 54.840 -0.043 0.000 0.745 228 L CB -0.340 41.688 42.059 -0.052 0.000 0.898 228 L HN 0.139 nan 8.230 nan 0.000 0.433 229 E N -0.374 119.733 120.200 -0.155 0.000 2.114 229 E HA -0.309 4.041 4.350 -0.000 0.000 0.199 229 E C 2.072 178.557 176.600 -0.192 0.000 1.008 229 E CA 1.897 58.172 56.400 -0.209 0.000 0.810 229 E CB -0.051 29.533 29.700 -0.194 0.000 0.739 229 E HN 0.600 nan 8.360 nan 0.000 0.456 230 E N 0.072 120.206 120.200 -0.109 0.000 2.007 230 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 230 E C 1.809 178.424 176.600 0.025 0.000 0.999 230 E CA 1.597 57.983 56.400 -0.024 0.000 0.811 230 E CB -0.045 29.706 29.700 0.086 0.000 0.762 230 E HN 0.179 nan 8.360 nan 0.000 0.450 231 D N 0.048 120.474 120.400 0.044 0.000 2.149 231 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 231 D C 1.767 178.125 176.300 0.097 0.000 1.001 231 D CA 1.328 55.391 54.000 0.105 0.000 0.849 231 D CB 0.111 41.010 40.800 0.165 0.000 0.939 231 D HN 0.037 nan 8.370 nan 0.000 0.449 232 K N -0.191 120.154 120.400 -0.091 0.000 2.097 232 K HA -0.100 4.219 4.320 -0.000 0.000 0.206 232 K C 2.240 178.796 176.600 -0.073 0.000 1.049 232 K CA 0.750 56.889 56.287 -0.247 0.000 0.933 232 K CB -0.090 32.045 32.500 -0.608 0.000 0.717 232 K HN 0.300 nan 8.250 nan 0.000 0.442 233 I N 0.613 121.132 120.570 -0.084 0.000 2.233 233 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 233 I C 2.523 178.689 176.117 0.080 0.000 1.093 233 I CA 0.810 62.080 61.300 -0.049 0.000 1.380 233 I CB -0.356 37.556 38.000 -0.147 0.000 1.067 233 I HN 0.196 nan 8.210 nan 0.000 0.413 234 C N 1.012 120.378 119.300 0.109 0.000 2.413 234 C HA -0.129 4.331 4.460 -0.000 0.000 0.276 234 C C 2.967 178.026 174.990 0.115 0.000 1.248 234 C CA 1.200 60.290 59.018 0.120 0.000 1.742 234 C CB -1.704 26.107 27.740 0.117 0.000 2.017 234 C HN 0.687 nan 8.230 nan 0.000 0.481 235 G N -1.482 107.412 108.800 0.156 0.000 2.421 235 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 235 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 235 G C 1.414 176.419 174.900 0.176 0.000 1.171 235 G CA 1.014 46.224 45.100 0.184 0.000 0.775 235 G HN 0.581 nan 8.290 nan 0.000 0.543 236 Y N 1.105 121.444 120.300 0.066 0.000 2.181 236 Y HA -0.134 4.416 4.550 -0.000 0.000 0.288 236 Y C 2.835 178.735 175.900 -0.001 0.000 1.146 236 Y CA 1.761 59.883 58.100 0.036 0.000 1.164 236 Y CB -0.204 38.246 38.460 -0.018 0.000 0.982 236 Y HN 0.044 nan 8.280 nan 0.000 0.515 237 V N 0.302 120.276 119.914 0.100 0.000 2.270 237 V HA -0.291 3.829 4.120 -0.000 0.000 0.245 237 V C 2.689 178.735 176.094 -0.081 0.000 1.043 237 V CA 1.781 64.064 62.300 -0.028 0.000 1.014 237 V CB -1.619 30.207 31.823 0.005 0.000 0.645 237 V HN 0.542 nan 8.190 nan 0.000 0.447 238 A N 0.760 123.562 122.820 -0.030 0.000 1.908 238 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 238 A C 2.451 179.988 177.584 -0.078 0.000 1.181 238 A CA 2.076 54.086 52.037 -0.044 0.000 0.627 238 A CB -1.438 17.552 19.000 -0.016 0.000 0.818 238 A HN 0.566 nan 8.150 nan 0.000 0.445 239 G N -0.527 108.236 108.800 -0.062 0.000 2.550 239 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.222 239 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.222 239 G C 1.478 176.318 174.900 -0.100 0.000 1.113 239 G CA 1.374 46.446 45.100 -0.046 0.000 0.748 239 G HN 0.825 nan 8.290 nan 0.000 0.585 240 G N 0.495 109.197 108.800 -0.162 0.000 2.470 240 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.220 240 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.220 240 G C 1.727 176.556 174.900 -0.117 0.000 1.121 240 G CA 0.545 45.559 45.100 -0.144 0.000 0.766 240 G HN 0.445 nan 8.290 nan 0.000 0.553 241 L N -0.453 120.691 121.223 -0.131 0.000 2.012 241 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 241 L C 2.863 179.644 176.870 -0.150 0.000 1.073 241 L CA 1.853 56.623 54.840 -0.116 0.000 0.748 241 L CB -0.303 41.694 42.059 -0.102 0.000 0.891 241 L HN 0.349 nan 8.230 nan 0.000 0.431 242 M N -1.748 117.690 119.600 -0.269 0.000 2.248 242 M HA -0.159 4.321 4.480 -0.000 0.000 0.265 242 M C 2.047 178.176 176.300 -0.285 0.000 1.079 242 M CA 1.568 56.651 55.300 -0.361 0.000 1.150 242 M CB 0.066 32.291 32.600 -0.626 0.000 1.366 242 M HN 0.069 nan 8.290 nan 0.000 0.433 243 Y N -0.229 120.035 120.300 -0.060 0.000 2.517 243 Y HA 0.266 4.816 4.550 -0.000 0.000 0.281 243 Y C 2.431 178.297 175.900 -0.056 0.000 1.125 243 Y CA 0.614 58.679 58.100 -0.058 0.000 1.283 243 Y CB -0.949 37.465 38.460 -0.076 0.000 1.042 243 Y HN 0.317 nan 8.280 nan 0.000 0.547 244 A N 0.183 123.033 122.820 0.050 0.000 1.903 244 A HA 0.113 4.433 4.320 -0.000 0.000 0.213 244 A C 2.490 180.091 177.584 0.027 0.000 1.185 244 A CA 1.206 53.259 52.037 0.026 0.000 0.628 244 A CB -1.126 17.868 19.000 -0.009 0.000 0.830 244 A HN 0.315 nan 8.150 nan 0.000 0.446 245 A N 0.708 123.532 122.820 0.007 0.000 1.962 245 A HA -0.313 4.007 4.320 -0.000 0.000 0.239 245 A C 0.304 177.899 177.584 0.019 0.000 1.810 245 A CA 2.720 54.759 52.037 0.004 0.000 0.738 245 A CB -2.366 16.623 19.000 -0.019 0.000 0.839 245 A HN 0.456 nan 8.150 nan 0.000 0.533 246 P HA -0.195 nan 4.420 nan 0.000 0.219 246 P C 0.607 177.924 177.300 0.029 0.000 1.161 246 P CA 1.634 64.753 63.100 0.031 0.000 0.909 246 P CB -0.129 31.594 31.700 0.038 0.000 0.793 247 K N -0.045 120.375 120.400 0.033 0.000 3.322 247 K HA 0.077 4.397 4.320 -0.000 0.000 0.291 247 K C 0.373 176.995 176.600 0.037 0.000 1.131 247 K CA 0.348 56.657 56.287 0.037 0.000 1.185 247 K CB -0.546 31.981 32.500 0.044 0.000 1.338 247 K HN 0.210 nan 8.250 nan 0.000 0.380 248 R N 0.095 120.613 120.500 0.031 0.000 2.488 248 R HA 0.018 4.358 4.340 -0.000 0.000 0.215 248 R C -0.289 176.024 176.300 0.022 0.000 1.293 248 R CA -0.080 56.038 56.100 0.030 0.000 1.343 248 R CB 0.132 30.449 30.300 0.028 0.000 1.425 248 R HN 0.164 nan 8.270 nan 0.000 0.788 249 K N -1.059 119.353 120.400 0.020 0.000 3.547 249 K HA -0.253 4.067 4.320 -0.000 0.000 0.309 249 K C 0.080 176.694 176.600 0.023 0.000 1.324 249 K CA 1.778 58.078 56.287 0.022 0.000 0.988 249 K CB -0.802 31.712 32.500 0.025 0.000 1.261 249 K HN 0.389 nan 8.250 nan 0.000 0.444 250 S N -2.063 113.651 115.700 0.023 0.000 3.669 250 S HA 0.759 5.229 4.470 -0.000 0.000 0.171 250 S C 0.380 174.990 174.600 0.015 0.000 0.855 250 S CA 0.028 58.241 58.200 0.022 0.000 1.037 250 S CB 1.187 64.405 63.200 0.029 0.000 1.477 250 S HN 0.531 nan 8.310 nan 0.000 0.854 251 V N 0.000 119.923 119.914 0.015 0.000 2.409 251 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 251 V CA 0.000 nan 62.300 nan 0.000 1.235 251 V CB 0.000 nan 31.823 nan 0.000 1.184 251 V HN 0.000 nan 8.190 nan 0.000 0.556