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 1ogv_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 LMYAAPK 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 0.000 176.315 176.300 0.024 0.000 2.045 11 D CA 0.000 54.008 54.000 0.013 0.000 0.868 11 D CB 0.000 40.809 40.800 0.015 0.000 0.688 12 L N 3.692 124.929 121.223 0.024 0.000 2.012 12 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 12 L C 2.297 179.194 176.870 0.045 0.000 1.073 12 L CA 2.821 57.680 54.840 0.032 0.000 0.748 12 L CB -1.408 40.664 42.059 0.022 0.000 0.891 12 L HN 0.647 nan 8.230 nan 0.000 0.431 13 A N -0.942 121.902 122.820 0.039 0.000 1.940 13 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 13 A C 2.405 180.036 177.584 0.077 0.000 1.176 13 A CA 2.022 54.088 52.037 0.048 0.000 0.631 13 A CB -0.674 18.347 19.000 0.036 0.000 0.814 13 A HN 0.579 nan 8.150 nan 0.000 0.446 14 S N -0.619 115.124 115.700 0.072 0.000 2.368 14 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 14 S C 1.849 176.531 174.600 0.137 0.000 1.029 14 S CA 1.359 59.613 58.200 0.091 0.000 0.988 14 S CB -0.401 62.827 63.200 0.046 0.000 0.838 14 S HN 0.523 nan 8.310 nan 0.000 0.462 15 L N 1.889 123.179 121.223 0.112 0.000 2.093 15 L HA 0.077 4.417 4.340 -0.000 0.000 0.208 15 L C 2.272 179.268 176.870 0.211 0.000 1.085 15 L CA 1.637 56.571 54.840 0.157 0.000 0.755 15 L CB -0.977 41.142 42.059 0.100 0.000 0.904 15 L HN 0.222 nan 8.230 nan 0.000 0.435 16 A N -0.200 122.710 122.820 0.151 0.000 1.845 16 A HA -0.229 4.091 4.320 -0.000 0.000 0.215 16 A C 2.283 179.987 177.584 0.200 0.000 1.195 16 A CA 2.064 54.184 52.037 0.138 0.000 0.616 16 A CB -1.055 17.992 19.000 0.079 0.000 0.832 16 A HN 0.460 nan 8.150 nan 0.000 0.443 17 I N -1.691 119.008 120.570 0.216 0.000 2.286 17 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 17 I C 2.223 178.611 176.117 0.452 0.000 1.115 17 I CA 1.699 63.178 61.300 0.300 0.000 1.392 17 I CB -0.537 37.632 38.000 0.282 0.000 1.065 17 I HN 0.503 nan 8.210 nan 0.000 0.418 18 Y N 0.574 121.036 120.300 0.269 0.000 2.181 18 Y HA -0.247 4.303 4.550 -0.000 0.000 0.288 18 Y C 2.623 178.675 175.900 0.255 0.000 1.146 18 Y CA 2.064 60.318 58.100 0.256 0.000 1.164 18 Y CB -0.682 37.866 38.460 0.146 0.000 0.982 18 Y HN 0.167 nan 8.280 nan 0.000 0.515 19 S N 0.113 115.904 115.700 0.151 0.000 2.382 19 S HA -0.176 4.294 4.470 -0.000 0.000 0.228 19 S C 1.759 176.390 174.600 0.052 0.000 1.027 19 S CA 1.257 59.479 58.200 0.036 0.000 0.991 19 S CB -0.781 62.489 63.200 0.118 0.000 0.823 19 S HN 0.595 nan 8.310 nan 0.000 0.469 20 F N 0.763 120.725 119.950 0.020 0.000 2.134 20 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 20 F C 1.678 177.465 175.800 -0.021 0.000 1.097 20 F CA 1.272 59.263 58.000 -0.016 0.000 1.264 20 F CB -0.413 38.511 39.000 -0.127 0.000 1.001 20 F HN 0.231 nan 8.300 nan 0.000 0.479 21 W N 0.207 121.544 121.300 0.061 0.000 2.392 21 W HA -0.193 4.467 4.660 -0.000 0.000 0.279 21 W C 2.161 178.575 176.519 -0.176 0.000 1.225 21 W CA 0.468 57.790 57.345 -0.038 0.000 1.233 21 W CB -0.253 29.220 29.460 0.022 0.000 1.122 21 W HN 0.001 nan 8.180 nan 0.000 0.561 22 I N -0.949 119.594 120.570 -0.045 0.000 2.233 22 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 22 I C 2.212 178.257 176.117 -0.119 0.000 1.093 22 I CA 1.267 62.498 61.300 -0.113 0.000 1.380 22 I CB -1.866 36.022 38.000 -0.187 0.000 1.067 22 I HN -0.003 nan 8.210 nan 0.000 0.413 23 F N 1.896 121.672 119.950 -0.289 0.000 2.126 23 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 23 F C 2.340 177.918 175.800 -0.368 0.000 1.096 23 F CA 1.546 59.349 58.000 -0.329 0.000 1.255 23 F CB -0.471 38.277 39.000 -0.420 0.000 0.997 23 F HN 0.005 nan 8.300 nan 0.000 0.479 24 L N 0.812 121.648 121.223 -0.646 0.000 2.083 24 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 24 L C 2.454 179.130 176.870 -0.324 0.000 1.083 24 L CA 1.971 56.440 54.840 -0.619 0.000 0.752 24 L CB -1.327 40.393 42.059 -0.565 0.000 0.899 24 L HN 0.202 nan 8.230 nan 0.000 0.433 25 A N -0.810 121.910 122.820 -0.167 0.000 1.930 25 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 25 A C 2.299 179.850 177.584 -0.056 0.000 1.175 25 A CA 1.359 53.376 52.037 -0.034 0.000 0.627 25 A CB -1.381 17.624 19.000 0.008 0.000 0.815 25 A HN 0.505 nan 8.150 nan 0.000 0.443 26 G N -0.517 108.172 108.800 -0.185 0.000 2.421 26 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.217 26 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.217 26 G C 1.442 176.254 174.900 -0.146 0.000 1.143 26 G CA 1.039 46.043 45.100 -0.160 0.000 0.784 26 G HN 0.443 nan 8.290 nan 0.000 0.541 27 L N 0.686 121.674 121.223 -0.391 0.000 2.056 27 L HA 0.186 4.526 4.340 -0.000 0.000 0.207 27 L C 2.600 179.436 176.870 -0.056 0.000 1.078 27 L CA 1.253 55.893 54.840 -0.334 0.000 0.749 27 L CB -0.321 41.352 42.059 -0.643 0.000 0.901 27 L HN 0.215 nan 8.230 nan 0.000 0.433 28 I N -1.661 118.873 120.570 -0.061 0.000 2.315 28 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 28 I C 2.331 178.447 176.117 -0.003 0.000 1.117 28 I CA 1.406 62.696 61.300 -0.018 0.000 1.404 28 I CB -0.371 37.647 38.000 0.031 0.000 1.071 28 I HN 0.341 nan 8.210 nan 0.000 0.419 29 Y N 0.750 121.058 120.300 0.014 0.000 2.181 29 Y HA -0.375 4.175 4.550 -0.000 0.000 0.288 29 Y C 2.615 178.507 175.900 -0.013 0.000 1.146 29 Y CA 1.944 60.111 58.100 0.112 0.000 1.164 29 Y CB -0.533 38.021 38.460 0.156 0.000 0.982 29 Y HN 0.227 nan 8.280 nan 0.000 0.515 30 Y N 0.102 120.430 120.300 0.047 0.000 2.145 30 Y HA -0.236 4.314 4.550 -0.000 0.000 0.286 30 Y C 1.994 177.796 175.900 -0.164 0.000 1.145 30 Y CA 1.943 60.015 58.100 -0.048 0.000 1.148 30 Y CB -0.696 37.748 38.460 -0.028 0.000 0.981 30 Y HN 0.139 nan 8.280 nan 0.000 0.507 31 L N 0.083 121.140 121.223 -0.276 0.000 2.017 31 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 31 L C 2.635 179.236 176.870 -0.448 0.000 1.073 31 L CA 1.793 56.403 54.840 -0.383 0.000 0.745 31 L CB -0.733 41.229 42.059 -0.162 0.000 0.894 31 L HN 0.262 nan 8.230 nan 0.000 0.432 32 Q N 0.272 119.754 119.800 -0.530 0.000 2.050 32 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 32 Q C 2.216 177.825 176.000 -0.650 0.000 0.980 32 Q CA 2.726 58.107 55.803 -0.703 0.000 0.840 32 Q CB -0.538 27.394 28.738 -1.343 0.000 0.898 32 Q HN 0.600 nan 8.270 nan 0.000 0.424 33 T N -1.865 112.309 114.554 -0.634 0.000 2.867 33 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 33 T C 1.547 175.998 174.700 -0.416 0.000 1.057 33 T CA 1.146 62.948 62.100 -0.497 0.000 1.136 33 T CB -0.275 68.340 68.868 -0.423 0.000 0.874 33 T HN 0.177 nan 8.240 nan 0.000 0.466 34 E N 1.720 121.634 120.200 -0.476 0.000 2.153 34 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 34 E C 1.722 178.153 176.600 -0.281 0.000 0.988 34 E CA 0.606 56.762 56.400 -0.406 0.000 0.811 34 E CB -0.365 28.993 29.700 -0.571 0.000 0.746 34 E HN 0.577 nan 8.360 nan 0.000 0.466 35 N N -0.073 118.443 118.700 -0.307 0.000 2.434 35 N HA 0.050 4.790 4.740 -0.000 0.000 0.196 35 N C 0.674 176.066 175.510 -0.197 0.000 1.183 35 N CA 0.212 53.133 53.050 -0.216 0.000 0.849 35 N CB 0.204 38.564 38.487 -0.211 0.000 0.992 35 N HN 0.206 nan 8.380 nan 0.000 0.460 36 M N -0.633 118.797 119.600 -0.282 0.000 2.484 36 M HA 0.214 4.694 4.480 -0.000 0.000 0.307 36 M C 0.968 177.205 176.300 -0.105 0.000 1.149 36 M CA -0.059 55.033 55.300 -0.348 0.000 0.972 36 M CB 0.612 32.706 32.600 -0.843 0.000 1.400 36 M HN -0.151 nan 8.290 nan 0.000 0.508 37 R N 0.798 121.262 120.500 -0.059 0.000 2.323 37 R HA 0.094 4.434 4.340 -0.000 0.000 0.198 37 R C -0.229 176.102 176.300 0.052 0.000 0.988 37 R CA 0.655 56.755 56.100 -0.000 0.000 1.041 37 R CB 0.250 30.554 30.300 0.007 0.000 0.926 37 R HN 0.280 nan 8.270 nan 0.000 0.476 38 E N -0.862 119.387 120.200 0.082 0.000 2.308 38 E HA 0.243 4.593 4.350 -0.000 0.000 0.275 38 E C 0.125 176.799 176.600 0.123 0.000 0.890 38 E CA -0.146 56.301 56.400 0.078 0.000 0.754 38 E CB 2.002 31.727 29.700 0.042 0.000 1.207 38 E HN 0.139 nan 8.360 nan 0.000 0.426 39 G N 1.961 110.796 108.800 0.057 0.000 2.267 39 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 39 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 39 G C -0.220 174.619 174.900 -0.100 0.000 0.998 39 G CA 0.359 45.442 45.100 -0.028 0.000 0.620 39 G HN 0.412 nan 8.290 nan 0.000 0.529 40 Y N 1.504 121.787 120.300 -0.028 0.000 2.419 40 Y HA 0.586 5.136 4.550 -0.000 0.000 0.328 40 Y C -1.631 174.258 175.900 -0.018 0.000 1.162 40 Y CA -2.122 55.964 58.100 -0.023 0.000 1.174 40 Y CB 1.046 39.490 38.460 -0.027 0.000 1.228 40 Y HN -0.002 nan 8.280 nan 0.000 0.473 41 P HA 0.147 nan 4.420 nan 0.000 0.272 41 P C -0.787 176.467 177.300 -0.076 0.000 1.240 41 P CA -0.420 62.747 63.100 0.111 0.000 0.791 41 P CB 0.574 32.321 31.700 0.078 0.000 0.978 42 L N 1.010 122.151 121.223 -0.137 0.000 2.467 42 L HA 0.169 4.509 4.340 -0.000 0.000 0.270 42 L C 1.006 177.813 176.870 -0.105 0.000 1.205 42 L CA 0.345 55.056 54.840 -0.215 0.000 0.828 42 L CB -0.077 41.873 42.059 -0.180 0.000 1.101 42 L HN 0.399 nan 8.230 nan 0.000 0.479 43 E N 1.262 121.398 120.200 -0.107 0.000 2.320 43 E HA 0.376 4.726 4.350 -0.000 0.000 0.264 43 E C -1.070 175.499 176.600 -0.051 0.000 0.923 43 E CA -1.068 55.293 56.400 -0.065 0.000 0.796 43 E CB 1.375 31.035 29.700 -0.066 0.000 1.262 43 E HN 0.462 nan 8.360 nan 0.000 0.428 44 N N 0.987 119.670 118.700 -0.028 0.000 2.408 44 N HA 0.019 4.759 4.740 -0.000 0.000 0.260 44 N C 0.504 176.011 175.510 -0.005 0.000 1.242 44 N CA 0.031 53.075 53.050 -0.010 0.000 0.959 44 N CB 0.597 39.086 38.487 0.003 0.000 1.201 44 N HN 0.523 nan 8.380 nan 0.000 0.511 45 E N -0.158 120.058 120.200 0.027 0.000 2.401 45 E HA -0.159 4.191 4.350 -0.000 0.000 0.199 45 E C 0.118 176.764 176.600 0.076 0.000 1.023 45 E CA 0.695 57.132 56.400 0.062 0.000 0.859 45 E CB 0.050 29.858 29.700 0.179 0.000 0.780 45 E HN 0.498 nan 8.360 nan 0.000 0.523 46 D N -1.243 119.185 120.400 0.045 0.000 2.340 46 D HA 0.038 4.678 4.640 -0.000 0.000 0.217 46 D C 1.294 177.600 176.300 0.010 0.000 1.081 46 D CA 0.643 54.664 54.000 0.036 0.000 0.842 46 D CB 0.400 41.217 40.800 0.028 0.000 0.934 46 D HN 0.160 nan 8.370 nan 0.000 0.511 47 G N 0.423 109.219 108.800 -0.007 0.000 2.241 47 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 47 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 47 G C 0.594 175.482 174.900 -0.019 0.000 0.998 47 G CA 0.484 45.571 45.100 -0.022 0.000 0.621 47 G HN 0.786 nan 8.290 nan 0.000 0.519 48 T N 0.112 114.660 114.554 -0.010 0.000 2.868 48 T HA 0.573 4.923 4.350 -0.000 0.000 0.292 48 T C -2.277 172.416 174.700 -0.011 0.000 1.028 48 T CA -1.162 60.933 62.100 -0.008 0.000 1.059 48 T CB 1.774 70.642 68.868 -0.001 0.000 0.991 48 T HN 0.109 nan 8.240 nan 0.000 0.531 49 P HA 0.318 nan 4.420 nan 0.000 0.266 49 P C -0.746 176.551 177.300 -0.005 0.000 1.195 49 P CA -0.170 62.926 63.100 -0.007 0.000 0.768 49 P CB 0.199 31.900 31.700 0.002 0.000 0.838 50 A N 3.201 126.015 122.820 -0.009 0.000 2.327 50 A HA 0.530 4.850 4.320 -0.000 0.000 0.283 50 A C 1.503 179.091 177.584 0.006 0.000 1.127 50 A CA 0.182 52.216 52.037 -0.005 0.000 0.810 50 A CB 0.296 19.286 19.000 -0.016 0.000 1.066 50 A HN 0.563 nan 8.150 nan 0.000 0.492 51 A N 2.525 125.349 122.820 0.007 0.000 1.865 51 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 51 A C 1.260 178.853 177.584 0.015 0.000 1.191 51 A CA 1.891 53.934 52.037 0.011 0.000 0.623 51 A CB -0.724 18.281 19.000 0.008 0.000 0.826 51 A HN 0.893 nan 8.150 nan 0.000 0.444 52 N N 0.209 118.918 118.700 0.015 0.000 2.411 52 N HA 0.191 4.931 4.740 -0.000 0.000 0.259 52 N C 0.276 175.808 175.510 0.037 0.000 1.103 52 N CA -0.003 53.060 53.050 0.022 0.000 0.954 52 N CB 0.633 39.130 38.487 0.016 0.000 1.085 52 N HN 0.230 nan 8.380 nan 0.000 0.485 53 Q N 2.343 122.177 119.800 0.057 0.000 2.217 53 Q HA 0.268 4.608 4.340 -0.000 0.000 0.217 53 Q C 0.471 176.553 176.000 0.138 0.000 0.844 53 Q CA 0.119 55.986 55.803 0.107 0.000 0.957 53 Q CB 0.575 29.378 28.738 0.108 0.000 1.127 53 Q HN 0.869 nan 8.270 nan 0.000 0.503 54 G N 2.388 111.239 108.800 0.084 0.000 2.756 54 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.678 54 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.678 54 G C -1.976 172.923 174.900 -0.002 0.000 1.349 54 G CA -0.234 44.908 45.100 0.071 0.000 0.847 54 G HN 0.084 nan 8.290 nan 0.000 0.548 55 P HA 0.198 nan 4.420 nan 0.000 0.231 55 P C 0.327 177.436 177.300 -0.318 0.000 1.168 55 P CA 0.623 63.572 63.100 -0.253 0.000 0.779 55 P CB 0.142 31.599 31.700 -0.405 0.000 0.844 56 F N 3.464 123.375 119.950 -0.065 0.000 2.420 56 F HA 0.355 4.882 4.527 -0.000 0.000 0.352 56 F C -1.482 174.211 175.800 -0.179 0.000 1.108 56 F CA -2.719 55.166 58.000 -0.191 0.000 1.162 56 F CB 0.085 38.907 39.000 -0.296 0.000 1.118 56 F HN -0.087 nan 8.300 nan 0.000 0.510 57 P HA 0.136 nan 4.420 nan 0.000 0.276 57 P C -0.457 176.795 177.300 -0.079 0.000 1.244 57 P CA -0.498 62.595 63.100 -0.012 0.000 0.801 57 P CB 1.353 33.077 31.700 0.039 0.000 1.006 58 L N 3.218 124.411 121.223 -0.049 0.000 2.490 58 L HA 0.130 4.470 4.340 -0.000 0.000 0.274 58 L C -1.556 175.269 176.870 -0.074 0.000 1.201 58 L CA -1.373 53.425 54.840 -0.070 0.000 0.869 58 L CB 0.491 42.547 42.059 -0.007 0.000 1.123 58 L HN 0.320 nan 8.230 nan 0.000 0.484 59 P HA 0.101 nan 4.420 nan 0.000 0.272 59 P C -1.208 176.066 177.300 -0.042 0.000 1.223 59 P CA -0.553 62.494 63.100 -0.089 0.000 0.784 59 P CB 0.748 32.371 31.700 -0.128 0.000 0.923 60 K N 2.909 123.294 120.400 -0.025 0.000 2.298 60 K HA 0.325 4.645 4.320 -0.000 0.000 0.280 60 K C -2.099 174.488 176.600 -0.023 0.000 1.032 60 K CA -1.605 54.675 56.287 -0.013 0.000 0.958 60 K CB -1.237 31.263 32.500 0.000 0.000 0.978 60 K HN 0.342 nan 8.250 nan 0.000 0.472 61 P HA -0.148 nan 4.420 nan 0.000 0.265 61 P C -0.945 176.324 177.300 -0.051 0.000 1.167 61 P CA 0.448 63.533 63.100 -0.024 0.000 0.760 61 P CB 0.294 31.986 31.700 -0.014 0.000 0.783 62 K N 0.041 120.394 120.400 -0.078 0.000 2.477 62 K HA 0.762 5.082 4.320 -0.000 0.000 0.255 62 K C -1.228 175.253 176.600 -0.198 0.000 0.952 62 K CA -0.824 55.366 56.287 -0.162 0.000 0.826 62 K CB 1.685 34.048 32.500 -0.228 0.000 1.331 62 K HN 0.163 nan 8.250 nan 0.000 0.437 63 T N 1.653 116.044 114.554 -0.272 0.000 2.887 63 T HA 0.564 4.914 4.350 -0.000 0.000 0.288 63 T C -1.449 173.038 174.700 -0.354 0.000 1.021 63 T CA -0.513 61.466 62.100 -0.202 0.000 1.000 63 T CB 0.462 69.281 68.868 -0.082 0.000 1.034 63 T HN 0.394 nan 8.240 nan 0.000 0.467 64 F N 1.821 121.768 119.950 -0.005 0.000 2.493 64 F HA 0.550 5.077 4.527 -0.000 0.000 0.329 64 F C 0.094 175.887 175.800 -0.011 0.000 1.126 64 F CA -1.005 56.990 58.000 -0.008 0.000 0.937 64 F CB 1.125 40.120 39.000 -0.008 0.000 1.146 64 F HN 0.328 nan 8.300 nan 0.000 0.442 65 I N 5.420 126.081 120.570 0.151 0.000 2.291 65 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 65 I C -0.370 175.784 176.117 0.062 0.000 1.050 65 I CA -0.358 60.989 61.300 0.078 0.000 1.245 65 I CB 0.466 38.486 38.000 0.033 0.000 1.405 65 I HN 0.367 nan 8.210 nan 0.000 0.478 66 L N 8.233 129.485 121.223 0.048 0.000 2.426 66 L HA 0.269 4.609 4.340 -0.000 0.000 0.271 66 L C -1.991 174.844 176.870 -0.059 0.000 1.169 66 L CA -1.646 53.196 54.840 0.003 0.000 0.836 66 L CB -0.183 41.887 42.059 0.018 0.000 1.112 66 L HN 0.286 nan 8.230 nan 0.000 0.465 67 P HA 0.067 nan 4.420 nan 0.000 0.273 67 P C -0.610 176.464 177.300 -0.377 0.000 1.250 67 P CA -0.176 62.676 63.100 -0.414 0.000 0.793 67 P CB 0.244 31.496 31.700 -0.745 0.000 1.011 68 H N -0.578 118.501 119.070 0.015 0.000 2.770 68 H HA -0.168 4.388 4.556 -0.000 0.000 0.309 68 H C 1.128 176.471 175.328 0.024 0.000 1.206 68 H CA 0.897 56.958 56.048 0.021 0.000 1.147 68 H CB -2.415 27.361 29.762 0.023 0.000 1.422 68 H HN 0.922 nan 8.280 nan 0.000 0.420 69 G N 0.517 109.357 108.800 0.066 0.000 2.337 69 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.290 69 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.290 69 G C 1.282 176.217 174.900 0.059 0.000 1.003 69 G CA 0.692 45.824 45.100 0.054 0.000 0.825 69 G HN 0.488 nan 8.290 nan 0.000 0.509 70 R N 0.136 120.673 120.500 0.062 0.000 2.323 70 R HA 0.299 4.639 4.340 -0.000 0.000 0.198 70 R C 1.746 178.072 176.300 0.044 0.000 0.988 70 R CA 1.167 57.303 56.100 0.061 0.000 1.041 70 R CB -0.745 29.600 30.300 0.074 0.000 0.926 70 R HN 1.613 nan 8.270 nan 0.000 0.476 71 G N 0.146 108.968 108.800 0.037 0.000 2.627 71 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.214 71 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.214 71 G C -0.524 174.401 174.900 0.042 0.000 1.331 71 G CA -0.290 44.832 45.100 0.036 0.000 0.891 71 G HN 0.268 nan 8.290 nan 0.000 0.539 72 T N -1.907 112.676 114.554 0.048 0.000 2.876 72 T HA 0.669 5.019 4.350 -0.000 0.000 0.289 72 T C -0.390 174.360 174.700 0.082 0.000 1.014 72 T CA -0.720 61.421 62.100 0.067 0.000 0.986 72 T CB 1.996 70.895 68.868 0.051 0.000 1.021 72 T HN 1.577 nan 8.240 nan 0.000 0.458 73 L N 2.706 124.009 121.223 0.133 0.000 2.307 73 L HA 0.645 4.985 4.340 -0.000 0.000 0.284 73 L C -0.876 176.100 176.870 0.177 0.000 1.023 73 L CA -0.196 54.733 54.840 0.150 0.000 0.810 73 L CB 1.545 43.700 42.059 0.161 0.000 1.231 73 L HN 0.979 nan 8.230 nan 0.000 0.423 74 T N 4.942 119.565 114.554 0.116 0.000 2.812 74 T HA 0.623 4.973 4.350 -0.000 0.000 0.282 74 T C -0.536 174.215 174.700 0.085 0.000 0.990 74 T CA -0.426 61.722 62.100 0.080 0.000 0.960 74 T CB 1.631 70.523 68.868 0.039 0.000 0.948 74 T HN 0.504 nan 8.240 nan 0.000 0.438 75 V N 1.983 121.947 119.914 0.085 0.000 2.808 75 V HA 0.708 4.827 4.120 -0.000 0.000 0.308 75 V C -3.109 173.006 176.094 0.036 0.000 1.099 75 V CA -3.061 59.286 62.300 0.078 0.000 0.920 75 V CB 1.737 33.640 31.823 0.134 0.000 1.014 75 V HN 0.489 nan 8.190 nan 0.000 0.425 76 P HA 0.637 nan 4.420 nan 0.000 0.273 76 P C 0.222 177.542 177.300 0.033 0.000 1.250 76 P CA 0.403 63.524 63.100 0.035 0.000 0.793 76 P CB 0.930 32.647 31.700 0.029 0.000 1.011 77 G N -0.634 108.187 108.800 0.035 0.000 2.506 77 G HA2 0.456 4.416 3.960 -0.000 0.000 0.292 77 G HA3 0.456 4.416 3.960 -0.000 0.000 0.292 77 G C -3.151 171.764 174.900 0.025 0.000 1.425 77 G CA -0.986 44.132 45.100 0.029 0.000 0.788 77 G HN 0.212 nan 8.290 nan 0.000 0.490 78 P HA 0.199 nan 4.420 nan 0.000 0.253 78 P C -0.614 176.693 177.300 0.012 0.000 1.170 78 P CA 0.625 63.733 63.100 0.015 0.000 0.806 78 P CB 0.555 32.263 31.700 0.013 0.000 0.775 79 E N 2.476 122.680 120.200 0.008 0.000 2.115 79 E HA 0.468 4.818 4.350 -0.000 0.000 0.282 79 E C -0.652 175.941 176.600 -0.012 0.000 0.987 79 E CA -0.265 56.135 56.400 -0.000 0.000 0.797 79 E CB 0.477 30.175 29.700 -0.002 0.000 1.086 79 E HN 0.364 nan 8.360 nan 0.000 0.397 80 S N 3.211 118.902 115.700 -0.015 0.000 2.533 80 S HA 0.367 4.837 4.470 -0.000 0.000 0.271 80 S C -0.849 173.731 174.600 -0.034 0.000 1.143 80 S CA -1.110 57.075 58.200 -0.024 0.000 0.891 80 S CB 1.294 64.485 63.200 -0.014 0.000 1.105 80 S HN 0.335 nan 8.310 nan 0.000 0.468 81 E N 2.963 123.131 120.200 -0.054 0.000 1.893 81 E HA 0.101 4.451 4.350 -0.000 0.000 0.269 81 E C -0.538 176.021 176.600 -0.067 0.000 1.129 81 E CA -0.249 56.102 56.400 -0.081 0.000 0.904 81 E CB 0.204 29.833 29.700 -0.119 0.000 1.077 81 E HN 0.730 nan 8.360 nan 0.000 0.407 82 D N 3.714 124.093 120.400 -0.036 0.000 2.662 82 D HA -0.027 4.613 4.640 -0.000 0.000 0.228 82 D C 0.139 176.435 176.300 -0.007 0.000 1.093 82 D CA -0.199 53.796 54.000 -0.009 0.000 1.075 82 D CB -0.484 40.328 40.800 0.020 0.000 1.122 82 D HN 0.351 nan 8.370 nan 0.000 0.475 83 R N -1.249 119.220 120.500 -0.053 0.000 2.833 83 R HA 0.489 4.829 4.340 -0.000 0.000 0.259 83 R C -3.450 172.792 176.300 -0.096 0.000 1.047 83 R CA -1.388 54.671 56.100 -0.067 0.000 0.916 83 R CB -0.300 29.866 30.300 -0.224 0.000 1.259 83 R HN -0.158 nan 8.270 nan 0.000 0.482 84 P HA 0.281 nan 4.420 nan 0.000 0.275 84 P C -0.650 176.595 177.300 -0.091 0.000 1.228 84 P CA -0.568 62.502 63.100 -0.050 0.000 0.786 84 P CB 0.553 32.248 31.700 -0.009 0.000 0.927 85 I N 1.773 122.295 120.570 -0.079 0.000 2.390 85 I HA 0.260 4.430 4.170 -0.000 0.000 0.283 85 I C 0.399 176.488 176.117 -0.047 0.000 1.016 85 I CA -1.072 60.173 61.300 -0.090 0.000 1.151 85 I CB 0.736 38.678 38.000 -0.097 0.000 1.293 85 I HN 0.357 nan 8.210 nan 0.000 0.458 86 A N 8.427 131.223 122.820 -0.040 0.000 3.048 86 A HA 0.523 4.843 4.320 -0.000 0.000 0.264 86 A C 0.052 177.627 177.584 -0.015 0.000 1.796 86 A CA 0.141 52.165 52.037 -0.021 0.000 1.445 86 A CB -0.470 18.519 19.000 -0.019 0.000 1.074 86 A HN 0.677 nan 8.150 nan 0.000 0.621 87 L N 0.083 121.308 121.223 0.004 0.000 2.350 87 L HA 0.837 5.177 4.340 -0.000 0.000 0.260 87 L C 0.015 176.921 176.870 0.059 0.000 1.015 87 L CA -0.745 54.118 54.840 0.038 0.000 0.821 87 L CB 2.354 44.451 42.059 0.063 0.000 1.370 87 L HN 0.399 nan 8.230 nan 0.000 0.416 88 A N 1.466 124.321 122.820 0.059 0.000 2.449 88 A HA 0.668 4.988 4.320 -0.000 0.000 0.302 88 A C -0.833 176.708 177.584 -0.072 0.000 1.048 88 A CA -0.640 51.407 52.037 0.016 0.000 0.708 88 A CB 1.770 20.761 19.000 -0.014 0.000 1.274 88 A HN 0.761 nan 8.150 nan 0.000 0.410 89 R N 0.395 120.791 120.500 -0.174 0.000 2.679 89 R HA 0.272 4.612 4.340 -0.000 0.000 0.268 89 R C 0.269 176.407 176.300 -0.270 0.000 1.044 89 R CA 0.889 56.715 56.100 -0.456 0.000 1.105 89 R CB 0.385 30.517 30.300 -0.279 0.000 0.989 89 R HN 0.719 nan 8.270 nan 0.000 0.447 90 T N 1.444 115.833 114.554 -0.275 0.000 3.001 90 T HA 0.307 4.657 4.350 -0.000 0.000 0.251 90 T C -0.499 174.094 174.700 -0.178 0.000 1.040 90 T CA 0.478 62.485 62.100 -0.155 0.000 0.985 90 T CB 0.740 69.560 68.868 -0.080 0.000 1.011 90 T HN 0.684 nan 8.240 nan 0.000 0.509 91 A N -0.180 122.546 122.820 -0.158 0.000 2.593 91 A HA 0.693 5.013 4.320 -0.000 0.000 0.290 91 A C 0.776 178.321 177.584 -0.064 0.000 1.126 91 A CA -0.505 51.436 52.037 -0.161 0.000 0.695 91 A CB 0.596 19.426 19.000 -0.283 0.000 1.290 91 A HN -0.080 nan 8.150 nan 0.000 0.414 92 V N 0.750 120.635 119.914 -0.049 0.000 2.346 92 V HA -0.039 4.081 4.120 -0.000 0.000 0.244 92 V C 1.599 177.717 176.094 0.039 0.000 1.037 92 V CA 2.145 64.439 62.300 -0.011 0.000 1.029 92 V CB -0.709 31.104 31.823 -0.017 0.000 0.663 92 V HN 0.975 nan 8.190 nan 0.000 0.454 93 S N 0.013 115.765 115.700 0.086 0.000 2.655 93 S HA 0.288 4.758 4.470 -0.000 0.000 0.265 93 S C -0.111 174.595 174.600 0.177 0.000 1.240 93 S CA -0.739 57.539 58.200 0.129 0.000 0.986 93 S CB 0.791 64.090 63.200 0.164 0.000 0.985 93 S HN 0.463 nan 8.310 nan 0.000 0.562 94 E N -0.353 119.918 120.200 0.117 0.000 2.318 94 E HA 0.482 4.832 4.350 -0.000 0.000 0.265 94 E C 0.844 177.448 176.600 0.006 0.000 1.069 94 E CA -0.032 56.420 56.400 0.087 0.000 0.893 94 E CB 0.867 30.592 29.700 0.042 0.000 1.076 94 E HN 1.074 nan 8.360 nan 0.000 0.414 95 G N 0.915 109.690 108.800 -0.041 0.000 2.201 95 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.212 95 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.212 95 G C -0.233 174.428 174.900 -0.398 0.000 0.994 95 G CA -0.446 44.509 45.100 -0.242 0.000 0.644 95 G HN 0.333 nan 8.290 nan 0.000 0.508 96 F N 1.438 121.413 119.950 0.041 0.000 2.440 96 F HA 0.654 5.181 4.527 0.000 0.000 0.328 96 F C -1.644 174.202 175.800 0.078 0.000 1.070 96 F CA -2.391 55.626 58.000 0.028 0.000 1.011 96 F CB 1.062 40.052 39.000 -0.016 0.000 1.226 96 F HN -0.181 nan 8.300 nan 0.000 0.491 97 P HA 0.061 nan 4.420 nan 0.000 0.270 97 P C -1.125 176.295 177.300 0.200 0.000 1.223 97 P CA 0.083 63.317 63.100 0.223 0.000 0.785 97 P CB 0.331 32.123 31.700 0.155 0.000 0.923 98 H N 0.321 119.422 119.070 0.052 0.000 2.551 98 H HA 0.498 5.054 4.556 -0.000 0.000 0.321 98 H C -0.283 175.061 175.328 0.027 0.000 1.028 98 H CA -0.861 55.206 56.048 0.032 0.000 1.215 98 H CB 1.475 31.246 29.762 0.015 0.000 1.414 98 H HN 0.442 nan 8.280 nan 0.000 0.480 99 A N 5.582 128.451 122.820 0.082 0.000 2.327 99 A HA 0.368 4.688 4.320 -0.000 0.000 0.283 99 A C -2.385 175.222 177.584 0.038 0.000 1.127 99 A CA -1.633 50.438 52.037 0.057 0.000 0.810 99 A CB 0.227 19.243 19.000 0.026 0.000 1.066 99 A HN 0.417 nan 8.150 nan 0.000 0.492 100 P HA 0.061 nan 4.420 nan 0.000 0.264 100 P C 0.993 178.278 177.300 -0.026 0.000 1.193 100 P CA 0.464 63.550 63.100 -0.022 0.000 0.763 100 P CB 0.728 32.378 31.700 -0.083 0.000 0.810 101 T N -0.118 114.421 114.554 -0.024 0.000 2.978 101 T HA 0.157 4.507 4.350 -0.000 0.000 0.262 101 T C 1.115 175.798 174.700 -0.029 0.000 1.063 101 T CA 0.928 63.016 62.100 -0.021 0.000 1.140 101 T CB -0.327 68.533 68.868 -0.013 0.000 0.886 101 T HN 0.428 nan 8.240 nan 0.000 0.470 102 G N 0.602 109.377 108.800 -0.041 0.000 3.356 102 G HA2 0.406 4.366 3.960 -0.000 0.000 0.178 102 G HA3 0.406 4.366 3.960 -0.000 0.000 0.178 102 G C -1.366 173.487 174.900 -0.078 0.000 1.175 102 G CA -0.285 44.789 45.100 -0.044 0.000 0.840 102 G HN 0.255 nan 8.290 nan 0.000 0.658 103 D N 1.497 121.853 120.400 -0.074 0.000 2.380 103 D HA 0.265 4.905 4.640 -0.000 0.000 0.230 103 D C -0.976 175.223 176.300 -0.169 0.000 1.154 103 D CA -2.024 51.908 54.000 -0.114 0.000 0.859 103 D CB 1.778 42.545 40.800 -0.056 0.000 1.045 103 D HN -0.059 nan 8.370 nan 0.000 0.495 104 P HA -0.227 nan 4.420 nan 0.000 0.215 104 P C 1.810 178.943 177.300 -0.277 0.000 1.157 104 P CA 1.109 63.947 63.100 -0.436 0.000 0.874 104 P CB 0.250 31.287 31.700 -1.105 0.000 0.790 105 M N -0.077 119.339 119.600 -0.307 0.000 2.065 105 M HA -0.155 4.325 4.480 -0.000 0.000 0.259 105 M C 2.154 178.483 176.300 0.048 0.000 1.069 105 M CA 1.988 57.187 55.300 -0.169 0.000 1.110 105 M CB -1.228 31.208 32.600 -0.274 0.000 1.328 105 M HN 0.037 nan 8.290 nan 0.000 0.405 106 K N -0.274 120.165 120.400 0.066 0.000 2.228 106 K HA -0.098 4.222 4.320 -0.000 0.000 0.202 106 K C 1.283 177.970 176.600 0.144 0.000 1.051 106 K CA 0.825 57.197 56.287 0.142 0.000 0.960 106 K CB -0.026 32.528 32.500 0.089 0.000 0.743 106 K HN 0.292 nan 8.250 nan 0.000 0.458 107 D N -0.033 120.419 120.400 0.086 0.000 2.347 107 D HA 0.010 4.650 4.640 -0.000 0.000 0.213 107 D C 0.675 177.070 176.300 0.157 0.000 0.985 107 D CA 0.644 54.703 54.000 0.099 0.000 0.879 107 D CB 0.358 41.165 40.800 0.013 0.000 0.919 107 D HN 0.320 nan 8.370 nan 0.000 0.526 108 G N 1.125 110.046 108.800 0.201 0.000 2.324 108 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.292 108 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.292 108 G C 0.279 175.173 174.900 -0.011 0.000 1.079 108 G CA 0.488 45.734 45.100 0.242 0.000 1.026 108 G HN 0.395 nan 8.290 nan 0.000 0.506 109 V N -2.610 117.309 119.914 0.007 0.000 3.155 109 V HA 1.023 5.143 4.120 -0.000 0.000 0.313 109 V C 1.579 177.720 176.094 0.078 0.000 1.162 109 V CA 0.114 62.405 62.300 -0.015 0.000 1.048 109 V CB 1.231 33.032 31.823 -0.036 0.000 1.092 109 V HN 2.333 nan 8.190 nan 0.000 0.447 110 G N 1.083 109.928 108.800 0.075 0.000 2.582 110 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.288 110 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.288 110 G C -1.002 173.961 174.900 0.106 0.000 1.247 110 G CA 0.430 45.610 45.100 0.132 0.000 0.972 110 G HN 1.013 nan 8.290 nan 0.000 0.557 111 P HA 0.163 nan 4.420 nan 0.000 0.239 111 P C 0.914 178.259 177.300 0.076 0.000 1.184 111 P CA 1.905 65.020 63.100 0.025 0.000 0.760 111 P CB -0.111 31.534 31.700 -0.090 0.000 0.884 112 A N -0.935 121.982 122.820 0.161 0.000 2.430 112 A HA 0.272 4.592 4.320 -0.000 0.000 0.243 112 A C 1.049 178.741 177.584 0.181 0.000 1.254 112 A CA -0.068 52.063 52.037 0.157 0.000 0.914 112 A CB -0.319 18.777 19.000 0.160 0.000 0.998 112 A HN 0.073 nan 8.150 nan 0.000 0.515 113 S N 1.272 117.039 115.700 0.111 0.000 2.569 113 S HA 0.305 4.775 4.470 -0.000 0.000 0.274 113 S C -0.191 174.505 174.600 0.160 0.000 1.353 113 S CA 0.265 58.489 58.200 0.039 0.000 1.023 113 S CB 0.096 63.268 63.200 -0.047 0.000 0.876 113 S HN 0.678 nan 8.310 nan 0.000 0.540 114 W N -0.609 120.702 121.300 0.018 0.000 3.083 114 W HA 0.683 5.343 4.660 -0.000 0.000 0.333 114 W C -2.005 174.516 176.519 0.004 0.000 1.217 114 W CA -1.049 56.305 57.345 0.015 0.000 1.170 114 W CB 0.291 29.762 29.460 0.019 0.000 1.437 114 W HN 0.276 nan 8.180 nan 0.000 0.557 115 V N 2.219 122.312 119.914 0.298 0.000 2.630 115 V HA 0.510 4.630 4.120 -0.000 0.000 0.305 115 V C 0.645 176.942 176.094 0.338 0.000 1.046 115 V CA -0.777 61.605 62.300 0.137 0.000 0.934 115 V CB 1.349 33.215 31.823 0.073 0.000 1.003 115 V HN 0.708 nan 8.190 nan 0.000 0.451 116 A N 5.362 128.305 122.820 0.205 0.000 3.030 116 A HA 0.260 4.580 4.320 -0.000 0.000 0.273 116 A C 0.766 178.451 177.584 0.167 0.000 1.841 116 A CA -0.031 52.179 52.037 0.289 0.000 1.479 116 A CB -0.746 18.355 19.000 0.167 0.000 1.048 116 A HN 0.816 nan 8.150 nan 0.000 0.612 117 R N 0.268 120.864 120.500 0.161 0.000 2.574 117 R HA 0.316 4.656 4.340 -0.000 0.000 0.266 117 R C 0.589 176.931 176.300 0.069 0.000 1.157 117 R CA -0.792 55.363 56.100 0.091 0.000 1.187 117 R CB 0.602 30.948 30.300 0.076 0.000 1.179 117 R HN 0.679 nan 8.270 nan 0.000 0.600 118 R N 1.119 121.647 120.500 0.047 0.000 2.570 118 R HA -0.096 4.244 4.340 -0.000 0.000 0.277 118 R C -0.209 176.106 176.300 0.025 0.000 1.039 118 R CA 0.091 56.213 56.100 0.037 0.000 1.065 118 R CB 0.339 30.659 30.300 0.033 0.000 0.964 118 R HN 0.456 nan 8.270 nan 0.000 0.428 119 D N 5.282 125.692 120.400 0.018 0.000 3.032 119 D HA 0.132 4.772 4.640 -0.000 0.000 0.241 119 D C -0.762 175.538 176.300 -0.001 0.000 1.196 119 D CA 0.250 54.248 54.000 -0.003 0.000 0.927 119 D CB -0.348 40.446 40.800 -0.009 0.000 1.129 119 D HN 0.338 nan 8.370 nan 0.000 0.458 120 L N 0.483 121.712 121.223 0.009 0.000 2.376 120 L HA 0.492 4.832 4.340 -0.000 0.000 0.258 120 L C -2.428 174.454 176.870 0.019 0.000 1.013 120 L CA -2.332 52.517 54.840 0.015 0.000 0.822 120 L CB 2.646 44.720 42.059 0.025 0.000 1.388 120 L HN -0.157 nan 8.230 nan 0.000 0.413 121 P HA 0.102 nan 4.420 nan 0.000 0.279 121 P C -1.028 176.297 177.300 0.041 0.000 1.239 121 P CA -0.386 62.735 63.100 0.036 0.000 0.789 121 P CB 0.635 32.358 31.700 0.039 0.000 0.933 122 E N 2.081 122.313 120.200 0.052 0.000 2.376 122 E HA 0.118 4.468 4.350 -0.000 0.000 0.266 122 E C -0.856 175.772 176.600 0.046 0.000 1.009 122 E CA -0.329 56.103 56.400 0.054 0.000 0.902 122 E CB 0.208 29.944 29.700 0.058 0.000 0.972 122 E HN 0.187 nan 8.360 nan 0.000 0.439 123 L N 4.610 125.859 121.223 0.043 0.000 2.343 123 L HA 0.211 4.551 4.340 -0.000 0.000 0.275 123 L C 0.285 177.166 176.870 0.019 0.000 1.056 123 L CA -0.324 54.507 54.840 -0.014 0.000 0.804 123 L CB 1.204 43.167 42.059 -0.160 0.000 1.203 123 L HN 0.671 nan 8.230 nan 0.000 0.440 124 D N 0.722 121.118 120.400 -0.008 0.000 2.447 124 D HA 0.142 4.782 4.640 -0.000 0.000 0.265 124 D C 1.206 177.505 176.300 -0.002 0.000 1.250 124 D CA -0.010 53.996 54.000 0.011 0.000 1.046 124 D CB 0.185 41.003 40.800 0.029 0.000 1.095 124 D HN 0.534 nan 8.370 nan 0.000 0.555 125 G N -1.577 107.178 108.800 -0.076 0.000 2.462 125 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 125 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 125 G C 1.105 175.862 174.900 -0.239 0.000 1.121 125 G CA 0.634 45.638 45.100 -0.160 0.000 0.758 125 G HN 0.594 nan 8.290 nan 0.000 0.559 126 H N -0.272 118.743 119.070 -0.092 0.000 2.551 126 H HA 0.229 4.785 4.556 -0.000 0.000 0.271 126 H C 2.077 177.204 175.328 -0.335 0.000 0.984 126 H CA 0.475 56.388 56.048 -0.225 0.000 1.164 126 H CB 0.473 29.977 29.762 -0.431 0.000 1.437 126 H HN 0.428 nan 8.280 nan 0.000 0.550 127 G N 0.899 109.502 108.800 -0.328 0.000 2.157 127 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.239 127 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.239 127 G C -0.083 174.736 174.900 -0.134 0.000 0.982 127 G CA -0.118 44.658 45.100 -0.539 0.000 0.650 127 G HN 0.551 nan 8.290 nan 0.000 0.527 128 H N 0.151 119.158 119.070 -0.105 0.000 2.508 128 H HA 0.430 4.986 4.556 -0.000 0.000 0.344 128 H C 0.199 175.496 175.328 -0.051 0.000 1.192 128 H CA -1.081 54.935 56.048 -0.053 0.000 1.290 128 H CB 0.615 30.377 29.762 -0.000 0.000 1.571 128 H HN 0.080 nan 8.280 nan 0.000 0.555 129 N N 1.825 120.581 118.700 0.093 0.000 2.411 129 N HA -0.081 4.659 4.740 -0.000 0.000 0.261 129 N C 1.075 176.618 175.510 0.055 0.000 1.248 129 N CA 0.281 53.361 53.050 0.049 0.000 0.885 129 N CB 0.887 39.388 38.487 0.023 0.000 1.062 129 N HN 0.603 nan 8.380 nan 0.000 0.471 130 K N 2.473 122.906 120.400 0.055 0.000 2.025 130 K HA 0.059 4.379 4.320 -0.000 0.000 0.207 130 K C 0.214 176.841 176.600 0.045 0.000 1.049 130 K CA 0.865 57.184 56.287 0.053 0.000 0.933 130 K CB 0.195 32.730 32.500 0.059 0.000 0.714 130 K HN 0.511 nan 8.250 nan 0.000 0.438 131 I N 1.282 121.905 120.570 0.088 0.000 2.437 131 I HA 0.235 4.405 4.170 -0.000 0.000 0.298 131 I C -0.482 175.687 176.117 0.086 0.000 0.984 131 I CA -0.615 60.769 61.300 0.140 0.000 1.214 131 I CB 1.738 39.919 38.000 0.302 0.000 1.365 131 I HN 0.015 nan 8.210 nan 0.000 0.469 132 K N 7.153 127.523 120.400 -0.051 0.000 2.557 132 K HA 0.415 4.735 4.320 -0.000 0.000 0.261 132 K C -2.830 173.371 176.600 -0.666 0.000 0.932 132 K CA -1.512 54.556 56.287 -0.364 0.000 0.829 132 K CB 2.657 34.978 32.500 -0.298 0.000 1.358 132 K HN 0.169 nan 8.250 nan 0.000 0.430 133 P HA -0.009 nan 4.420 nan 0.000 0.271 133 P C 0.514 177.481 177.300 -0.556 0.000 1.216 133 P CA 0.014 62.343 63.100 -1.285 0.000 0.771 133 P CB 0.803 31.620 31.700 -1.472 0.000 0.864 134 M N 3.190 122.597 119.600 -0.322 0.000 2.108 134 M HA -0.213 4.267 4.480 -0.000 0.000 0.257 134 M C 1.540 177.777 176.300 -0.105 0.000 1.071 134 M CA 2.052 57.263 55.300 -0.148 0.000 1.093 134 M CB -0.381 32.208 32.600 -0.017 0.000 1.345 134 M HN 0.298 nan 8.290 nan 0.000 0.403 135 K N -0.494 119.829 120.400 -0.127 0.000 2.633 135 K HA -0.033 4.287 4.320 -0.000 0.000 0.193 135 K C 0.782 177.316 176.600 -0.109 0.000 1.033 135 K CA 0.632 56.867 56.287 -0.086 0.000 0.980 135 K CB -0.082 32.373 32.500 -0.075 0.000 0.800 135 K HN 0.399 nan 8.250 nan 0.000 0.493 136 A N 0.125 122.849 122.820 -0.160 0.000 2.628 136 A HA 0.399 4.719 4.320 -0.000 0.000 0.267 136 A C 0.136 177.649 177.584 -0.118 0.000 1.159 136 A CA -0.286 51.660 52.037 -0.151 0.000 0.972 136 A CB 0.829 19.694 19.000 -0.225 0.000 1.211 136 A HN 0.114 nan 8.150 nan 0.000 0.576 137 A N 0.887 123.660 122.820 -0.079 0.000 2.399 137 A HA 0.697 5.017 4.320 -0.000 0.000 0.327 137 A C 0.483 178.182 177.584 0.192 0.000 1.367 137 A CA 0.148 52.195 52.037 0.016 0.000 0.842 137 A CB -0.236 18.663 19.000 -0.168 0.000 1.142 137 A HN 1.400 nan 8.150 nan 0.000 0.495 138 A N 1.503 124.405 122.820 0.136 0.000 2.573 138 A HA 0.435 4.755 4.320 -0.000 0.000 0.250 138 A C 1.670 179.340 177.584 0.143 0.000 1.049 138 A CA 1.152 53.257 52.037 0.113 0.000 0.767 138 A CB -0.582 18.454 19.000 0.060 0.000 0.965 138 A HN 2.640 nan 8.150 nan 0.000 0.514 139 G N 1.649 110.508 108.800 0.099 0.000 2.225 139 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 139 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 139 G C 0.110 175.056 174.900 0.078 0.000 0.988 139 G CA 0.284 45.410 45.100 0.044 0.000 0.625 139 G HN 0.710 nan 8.290 nan 0.000 0.527 140 F N 3.364 123.372 119.950 0.097 0.000 2.471 140 F HA 0.616 5.143 4.527 -0.000 0.000 0.353 140 F C 1.239 177.131 175.800 0.153 0.000 1.113 140 F CA 0.882 58.932 58.000 0.084 0.000 1.262 140 F CB 0.699 39.705 39.000 0.010 0.000 1.146 140 F HN 0.494 nan 8.300 nan 0.000 0.578 141 H N -0.392 118.762 119.070 0.141 0.000 2.950 141 H HA 0.355 4.911 4.556 -0.000 0.000 0.307 141 H C -1.757 173.620 175.328 0.082 0.000 1.403 141 H CA -1.124 54.978 56.048 0.090 0.000 1.145 141 H CB 0.257 30.040 29.762 0.035 0.000 1.844 141 H HN 0.267 nan 8.280 nan 0.000 0.515 142 V N 2.466 122.425 119.914 0.075 0.000 2.521 142 V HA 0.065 4.185 4.120 -0.000 0.000 0.286 142 V C 1.355 177.466 176.094 0.028 0.000 1.034 142 V CA 0.892 63.203 62.300 0.019 0.000 1.045 142 V CB 0.936 32.802 31.823 0.072 0.000 0.974 142 V HN 0.879 nan 8.190 nan 0.000 0.480 143 S N 2.755 118.409 115.700 -0.077 0.000 2.523 143 S HA 0.658 5.128 4.470 -0.000 0.000 0.217 143 S C 0.367 174.981 174.600 0.025 0.000 0.996 143 S CA 0.290 58.482 58.200 -0.013 0.000 0.921 143 S CB 0.587 63.719 63.200 -0.114 0.000 0.829 143 S HN 1.269 nan 8.310 nan 0.000 0.495 144 A N -0.244 122.586 122.820 0.016 0.000 2.597 144 A HA 0.742 5.062 4.320 -0.000 0.000 0.292 144 A C 0.237 177.834 177.584 0.022 0.000 1.057 144 A CA -0.175 51.874 52.037 0.021 0.000 0.674 144 A CB 0.337 19.344 19.000 0.012 0.000 1.278 144 A HN 1.769 nan 8.150 nan 0.000 0.416 145 G N 0.178 108.992 108.800 0.023 0.000 2.796 145 G HA2 0.328 4.288 3.960 -0.000 0.000 0.571 145 G HA3 0.328 4.288 3.960 -0.000 0.000 0.571 145 G C -0.329 174.588 174.900 0.029 0.000 1.370 145 G CA 0.138 45.253 45.100 0.024 0.000 0.856 145 G HN 1.855 nan 8.290 nan 0.000 0.538 146 K N 0.304 120.722 120.400 0.030 0.000 2.326 146 K HA 0.395 4.715 4.320 -0.000 0.000 0.275 146 K C 0.415 177.039 176.600 0.040 0.000 1.018 146 K CA -0.371 55.936 56.287 0.033 0.000 0.962 146 K CB 0.629 33.148 32.500 0.032 0.000 0.953 146 K HN 0.675 nan 8.250 nan 0.000 0.475 147 N N 5.375 124.100 118.700 0.043 0.000 2.414 147 N HA 0.179 4.919 4.740 -0.000 0.000 0.256 147 N C -1.967 173.573 175.510 0.050 0.000 1.029 147 N CA -2.003 51.077 53.050 0.050 0.000 0.948 147 N CB 1.133 39.652 38.487 0.054 0.000 1.102 147 N HN 0.452 nan 8.380 nan 0.000 0.496 148 P HA 0.035 nan 4.420 nan 0.000 0.236 148 P C 0.524 177.859 177.300 0.058 0.000 1.177 148 P CA 0.336 63.471 63.100 0.057 0.000 0.773 148 P CB 0.502 32.241 31.700 0.065 0.000 0.878 149 I N 0.467 121.073 120.570 0.060 0.000 2.683 149 I HA 0.074 4.244 4.170 -0.000 0.000 0.286 149 I C 1.692 177.836 176.117 0.045 0.000 1.175 149 I CA 1.325 62.660 61.300 0.058 0.000 1.429 149 I CB -0.274 37.762 38.000 0.061 0.000 1.371 149 I HN 0.167 nan 8.210 nan 0.000 0.569 150 G N 5.245 114.070 108.800 0.041 0.000 2.225 150 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 150 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 150 G C 0.200 175.116 174.900 0.026 0.000 0.988 150 G CA -0.412 44.707 45.100 0.030 0.000 0.625 150 G HN 0.463 nan 8.290 nan 0.000 0.527 151 L N 2.711 123.952 121.223 0.031 0.000 2.418 151 L HA 0.419 4.759 4.340 -0.000 0.000 0.265 151 L C -1.409 175.473 176.870 0.020 0.000 1.143 151 L CA -1.969 52.888 54.840 0.028 0.000 0.809 151 L CB 0.939 43.020 42.059 0.036 0.000 1.124 151 L HN 0.012 nan 8.230 nan 0.000 0.456 152 P HA 0.120 nan 4.420 nan 0.000 0.279 152 P C -0.970 176.326 177.300 -0.006 0.000 1.239 152 P CA -0.290 62.806 63.100 -0.006 0.000 0.789 152 P CB 1.493 33.188 31.700 -0.008 0.000 0.933 153 V N 4.407 124.293 119.914 -0.047 0.000 2.370 153 V HA 0.388 4.508 4.120 -0.000 0.000 0.279 153 V C 0.829 176.848 176.094 -0.126 0.000 1.029 153 V CA -0.435 61.829 62.300 -0.060 0.000 0.870 153 V CB 0.800 32.569 31.823 -0.090 0.000 0.984 153 V HN 0.558 nan 8.190 nan 0.000 0.451 154 R N 2.867 123.353 120.500 -0.022 0.000 2.514 154 R HA 0.690 5.030 4.340 -0.000 0.000 0.301 154 R C 0.294 176.621 176.300 0.045 0.000 0.962 154 R CA -0.286 55.822 56.100 0.014 0.000 0.882 154 R CB 1.831 32.211 30.300 0.135 0.000 1.143 154 R HN 0.861 nan 8.270 nan 0.000 0.452 155 G N 0.600 109.429 108.800 0.048 0.000 2.537 155 G HA2 0.141 4.101 3.960 -0.000 0.000 0.297 155 G HA3 0.141 4.101 3.960 -0.000 0.000 0.297 155 G C 0.880 175.855 174.900 0.124 0.000 1.310 155 G CA -0.348 44.837 45.100 0.141 0.000 1.027 155 G HN 0.939 nan 8.290 nan 0.000 0.505 156 C N -0.908 118.455 119.300 0.106 0.000 2.491 156 C HA 0.081 4.541 4.460 -0.000 0.000 0.277 156 C C 1.522 176.605 174.990 0.155 0.000 1.455 156 C CA 0.687 59.805 59.018 0.167 0.000 1.758 156 C CB -1.000 26.798 27.740 0.097 0.000 1.745 156 C HN 0.629 nan 8.230 nan 0.000 0.558 157 D N 0.557 121.034 120.400 0.128 0.000 2.339 157 D HA 0.044 4.684 4.640 -0.000 0.000 0.217 157 D C 1.377 177.729 176.300 0.086 0.000 1.050 157 D CA 0.056 54.112 54.000 0.093 0.000 0.856 157 D CB -0.552 40.295 40.800 0.079 0.000 0.922 157 D HN 0.640 nan 8.370 nan 0.000 0.518 158 L N -1.452 119.844 121.223 0.122 0.000 5.081 158 L HA -0.205 4.135 4.340 -0.000 0.000 0.423 158 L C -0.153 176.753 176.870 0.060 0.000 1.019 158 L CA 1.049 55.950 54.840 0.101 0.000 1.223 158 L CB -1.443 40.652 42.059 0.060 0.000 1.940 158 L HN 0.127 nan 8.230 nan 0.000 0.675 159 E N 1.060 121.286 120.200 0.043 0.000 2.343 159 E HA 0.444 4.794 4.350 -0.000 0.000 0.269 159 E C 0.243 176.823 176.600 -0.034 0.000 1.047 159 E CA -0.501 55.903 56.400 0.006 0.000 0.874 159 E CB 1.587 31.290 29.700 0.005 0.000 1.033 159 E HN 0.219 nan 8.360 nan 0.000 0.409 160 I N 1.843 122.380 120.570 -0.055 0.000 2.396 160 I HA 0.031 4.201 4.170 -0.000 0.000 0.289 160 I C 1.096 177.108 176.117 -0.175 0.000 1.056 160 I CA 0.049 61.287 61.300 -0.104 0.000 1.365 160 I CB 1.136 39.097 38.000 -0.066 0.000 1.407 160 I HN 0.564 nan 8.210 nan 0.000 0.509 161 A N 4.997 127.612 122.820 -0.342 0.000 2.147 161 A HA 0.567 4.887 4.320 -0.000 0.000 0.211 161 A C 0.955 178.353 177.584 -0.310 0.000 1.160 161 A CA 0.781 52.543 52.037 -0.457 0.000 0.781 161 A CB 0.079 18.367 19.000 -1.186 0.000 0.842 161 A HN 0.895 nan 8.150 nan 0.000 0.475 162 G N -0.603 108.053 108.800 -0.239 0.000 2.336 162 G HA2 0.426 4.386 3.960 -0.000 0.000 0.286 162 G HA3 0.426 4.386 3.960 -0.000 0.000 0.286 162 G C -1.515 173.334 174.900 -0.084 0.000 1.269 162 G CA -0.253 44.770 45.100 -0.129 0.000 0.873 162 G HN 0.599 nan 8.290 nan 0.000 0.494 163 K N -0.886 119.492 120.400 -0.038 0.000 2.435 163 K HA 0.754 5.074 4.320 -0.000 0.000 0.251 163 K C -0.962 175.649 176.600 0.019 0.000 0.954 163 K CA -0.931 55.351 56.287 -0.009 0.000 0.820 163 K CB 2.782 35.281 32.500 -0.002 0.000 1.292 163 K HN 0.370 nan 8.250 nan 0.000 0.436 164 V N 3.004 122.939 119.914 0.035 0.000 2.439 164 V HA -0.009 4.111 4.120 -0.000 0.000 0.271 164 V C 1.040 177.171 176.094 0.063 0.000 1.040 164 V CA -0.226 62.110 62.300 0.061 0.000 1.002 164 V CB 0.738 32.602 31.823 0.070 0.000 1.000 164 V HN 0.753 nan 8.190 nan 0.000 0.477 165 V N 0.279 120.238 119.914 0.076 0.000 3.660 165 V HA 0.483 4.603 4.120 -0.000 0.000 0.276 165 V C 0.281 176.428 176.094 0.089 0.000 1.317 165 V CA 0.418 62.761 62.300 0.072 0.000 1.097 165 V CB 0.246 32.108 31.823 0.065 0.000 0.863 165 V HN 0.794 nan 8.190 nan 0.000 0.438 166 D N -1.055 119.420 120.400 0.124 0.000 2.808 166 D HA 0.455 5.095 4.640 -0.000 0.000 0.294 166 D C -1.750 174.668 176.300 0.198 0.000 1.278 166 D CA -0.421 53.660 54.000 0.135 0.000 0.756 166 D CB 1.728 42.605 40.800 0.128 0.000 1.271 166 D HN 0.113 nan 8.370 nan 0.000 0.425 167 I N 1.133 121.806 120.570 0.172 0.000 2.447 167 I HA 0.348 4.518 4.170 -0.000 0.000 0.287 167 I C -0.848 175.400 176.117 0.217 0.000 1.023 167 I CA -0.732 60.698 61.300 0.217 0.000 1.083 167 I CB 1.635 39.713 38.000 0.130 0.000 1.245 167 I HN 0.204 nan 8.210 nan 0.000 0.434 168 W N 6.931 128.275 121.300 0.074 0.000 2.332 168 W HA 0.485 5.145 4.660 -0.000 0.000 0.306 168 W C -0.007 176.530 176.519 0.031 0.000 1.149 168 W CA -0.641 56.745 57.345 0.068 0.000 1.271 168 W CB 1.213 30.775 29.460 0.170 0.000 1.243 168 W HN 0.173 nan 8.180 nan 0.000 0.459 169 V N 1.020 120.950 119.914 0.027 0.000 2.630 169 V HA 0.430 4.550 4.120 -0.000 0.000 0.305 169 V C -0.194 175.839 176.094 -0.102 0.000 1.046 169 V CA -0.973 61.278 62.300 -0.081 0.000 0.934 169 V CB 2.050 33.691 31.823 -0.303 0.000 1.003 169 V HN 0.476 nan 8.190 nan 0.000 0.451 170 D N 3.367 123.741 120.400 -0.043 0.000 2.483 170 D HA 0.263 4.903 4.640 -0.000 0.000 0.220 170 D C 1.258 177.531 176.300 -0.045 0.000 1.173 170 D CA 0.004 53.996 54.000 -0.013 0.000 0.964 170 D CB 0.583 41.391 40.800 0.014 0.000 1.046 170 D HN 0.638 nan 8.370 nan 0.000 0.517 171 I N 4.080 124.573 120.570 -0.128 0.000 2.091 171 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 171 I C -0.635 175.576 176.117 0.156 0.000 1.046 171 I CA 1.230 62.484 61.300 -0.077 0.000 1.306 171 I CB -1.342 36.616 38.000 -0.070 0.000 1.018 171 I HN 0.360 nan 8.210 nan 0.000 0.404 172 P HA -0.176 nan 4.420 nan 0.000 0.215 172 P C 1.302 178.661 177.300 0.100 0.000 1.157 172 P CA 1.473 64.637 63.100 0.107 0.000 0.874 172 P CB -0.044 31.698 31.700 0.069 0.000 0.790 173 E N -1.048 119.201 120.200 0.081 0.000 2.442 173 E HA -0.013 4.337 4.350 -0.000 0.000 0.195 173 E C 0.114 176.771 176.600 0.094 0.000 1.030 173 E CA 0.230 56.671 56.400 0.068 0.000 0.869 173 E CB -0.142 29.582 29.700 0.040 0.000 0.857 173 E HN 0.350 nan 8.360 nan 0.000 0.505 174 Q N 0.042 119.936 119.800 0.157 0.000 2.453 174 Q HA -0.199 4.141 4.340 -0.000 0.000 0.330 174 Q C -0.151 175.937 176.000 0.145 0.000 1.417 174 Q CA 0.787 56.743 55.803 0.255 0.000 0.902 174 Q CB -1.910 26.953 28.738 0.208 0.000 1.154 174 Q HN 0.370 nan 8.270 nan 0.000 0.395 175 M N -2.790 116.864 119.600 0.089 0.000 2.484 175 M HA 0.801 5.281 4.480 -0.000 0.000 0.289 175 M C -0.810 175.504 176.300 0.024 0.000 1.206 175 M CA -0.765 54.563 55.300 0.046 0.000 0.892 175 M CB 1.967 34.578 32.600 0.019 0.000 1.712 175 M HN 0.064 nan 8.290 nan 0.000 0.462 176 A N 2.427 125.260 122.820 0.022 0.000 2.451 176 A HA 0.479 4.799 4.320 -0.000 0.000 0.266 176 A C 0.376 177.940 177.584 -0.034 0.000 1.119 176 A CA -0.420 51.631 52.037 0.022 0.000 0.786 176 A CB 0.074 19.095 19.000 0.035 0.000 1.061 176 A HN 1.045 nan 8.150 nan 0.000 0.503 177 R N 1.058 121.527 120.500 -0.052 0.000 2.225 177 R HA 0.267 4.607 4.340 -0.000 0.000 0.194 177 R C -0.925 175.051 176.300 -0.541 0.000 0.949 177 R CA 0.587 56.507 56.100 -0.299 0.000 1.088 177 R CB 0.448 30.558 30.300 -0.317 0.000 1.106 177 R HN 0.664 nan 8.270 nan 0.000 0.566 178 F N 0.359 120.356 119.950 0.078 0.000 2.588 178 F HA 0.454 4.981 4.527 -0.000 0.000 0.310 178 F C -0.552 175.299 175.800 0.086 0.000 1.082 178 F CA -0.834 57.181 58.000 0.024 0.000 0.929 178 F CB 1.643 40.578 39.000 -0.109 0.000 1.254 178 F HN -0.269 nan 8.300 nan 0.000 0.455 179 L N 2.058 123.430 121.223 0.249 0.000 2.313 179 L HA 0.418 4.758 4.340 -0.000 0.000 0.283 179 L C -0.286 176.676 176.870 0.153 0.000 1.013 179 L CA -0.603 54.356 54.840 0.199 0.000 0.816 179 L CB 1.822 43.967 42.059 0.144 0.000 1.236 179 L HN 0.646 nan 8.230 nan 0.000 0.419 180 E N 3.129 123.447 120.200 0.197 0.000 2.152 180 E HA 0.365 4.715 4.350 -0.000 0.000 0.285 180 E C -1.355 175.311 176.600 0.111 0.000 1.043 180 E CA -0.535 55.943 56.400 0.130 0.000 0.839 180 E CB 1.301 31.185 29.700 0.306 0.000 1.069 180 E HN 0.292 nan 8.360 nan 0.000 0.399 181 V N 4.917 124.876 119.914 0.074 0.000 2.459 181 V HA 0.201 4.321 4.120 -0.000 0.000 0.295 181 V C -0.055 176.065 176.094 0.043 0.000 1.029 181 V CA -0.729 61.612 62.300 0.069 0.000 0.874 181 V CB 1.525 33.408 31.823 0.100 0.000 0.985 181 V HN 0.736 nan 8.190 nan 0.000 0.438 182 E N 4.715 124.932 120.200 0.028 0.000 2.200 182 E HA 0.490 4.840 4.350 -0.000 0.000 0.283 182 E C -1.054 175.542 176.600 -0.006 0.000 1.015 182 E CA -0.476 55.933 56.400 0.015 0.000 0.819 182 E CB 0.943 30.653 29.700 0.016 0.000 1.081 182 E HN 0.578 nan 8.360 nan 0.000 0.397 183 L N 4.114 125.334 121.223 -0.006 0.000 2.416 183 L HA 0.253 4.593 4.340 -0.000 0.000 0.262 183 L C 1.393 178.253 176.870 -0.017 0.000 1.093 183 L CA -0.945 53.884 54.840 -0.018 0.000 0.801 183 L CB 0.536 42.594 42.059 -0.001 0.000 1.191 183 L HN 0.516 nan 8.230 nan 0.000 0.459 184 K N 1.110 121.496 120.400 -0.023 0.000 2.089 184 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 184 K C 1.508 178.102 176.600 -0.010 0.000 1.048 184 K CA 1.860 58.137 56.287 -0.017 0.000 0.926 184 K CB -0.430 32.060 32.500 -0.017 0.000 0.714 184 K HN 0.785 nan 8.250 nan 0.000 0.448 185 D N -1.565 118.830 120.400 -0.008 0.000 2.351 185 D HA -0.080 4.560 4.640 -0.000 0.000 0.216 185 D C 1.175 177.472 176.300 -0.006 0.000 0.968 185 D CA 1.280 55.276 54.000 -0.006 0.000 0.899 185 D CB -0.082 40.714 40.800 -0.006 0.000 0.907 185 D HN 0.344 nan 8.370 nan 0.000 0.514 186 G N 0.229 109.026 108.800 -0.006 0.000 2.194 186 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.236 186 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.236 186 G C 0.420 175.319 174.900 -0.002 0.000 0.987 186 G CA 0.451 45.549 45.100 -0.003 0.000 0.635 186 G HN 0.796 nan 8.290 nan 0.000 0.520 187 S N -0.097 115.599 115.700 -0.006 0.000 2.681 187 S HA 0.824 5.294 4.470 -0.000 0.000 0.270 187 S C 0.258 174.854 174.600 -0.006 0.000 1.209 187 S CA 0.700 58.895 58.200 -0.009 0.000 0.988 187 S CB 1.924 65.112 63.200 -0.020 0.000 1.006 187 S HN 1.621 nan 8.310 nan 0.000 0.558 188 T N -1.474 113.073 114.554 -0.012 0.000 2.907 188 T HA 0.824 5.174 4.350 -0.000 0.000 0.290 188 T C -0.938 173.730 174.700 -0.054 0.000 1.066 188 T CA -1.118 60.976 62.100 -0.010 0.000 1.012 188 T CB 1.357 70.237 68.868 0.019 0.000 1.184 188 T HN 0.651 nan 8.240 nan 0.000 0.522 189 R N 0.235 120.699 120.500 -0.059 0.000 2.774 189 R HA 0.554 4.894 4.340 -0.000 0.000 0.272 189 R C -1.154 175.044 176.300 -0.169 0.000 1.000 189 R CA -0.888 55.134 56.100 -0.130 0.000 0.906 189 R CB 1.733 31.986 30.300 -0.079 0.000 1.227 189 R HN 0.705 nan 8.270 nan 0.000 0.468 190 L N 2.085 123.124 121.223 -0.307 0.000 2.325 190 L HA 0.498 4.838 4.340 -0.000 0.000 0.279 190 L C -0.384 176.424 176.870 -0.102 0.000 1.054 190 L CA -0.879 53.746 54.840 -0.359 0.000 0.804 190 L CB 0.878 42.416 42.059 -0.867 0.000 1.200 190 L HN 0.120 nan 8.230 nan 0.000 0.436 191 L N 4.080 125.358 121.223 0.091 0.000 2.376 191 L HA 0.455 4.795 4.340 -0.000 0.000 0.275 191 L C -2.334 174.676 176.870 0.234 0.000 0.987 191 L CA -1.719 53.206 54.840 0.141 0.000 0.828 191 L CB 1.915 44.045 42.059 0.118 0.000 1.249 191 L HN 0.229 nan 8.230 nan 0.000 0.409 192 P HA 0.073 nan 4.420 nan 0.000 0.264 192 P C 1.010 178.264 177.300 -0.077 0.000 1.193 192 P CA -0.132 62.930 63.100 -0.063 0.000 0.763 192 P CB 0.603 32.276 31.700 -0.044 0.000 0.810 193 M N 2.530 122.036 119.600 -0.156 0.000 2.149 193 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 193 M C 1.678 177.947 176.300 -0.053 0.000 1.064 193 M CA 1.942 57.198 55.300 -0.073 0.000 1.102 193 M CB -1.107 31.441 32.600 -0.086 0.000 1.369 193 M HN 0.435 nan 8.290 nan 0.000 0.408 194 Q N -1.492 118.260 119.800 -0.080 0.000 2.482 194 Q HA -0.027 4.313 4.340 -0.000 0.000 0.209 194 Q C 1.013 176.995 176.000 -0.030 0.000 0.961 194 Q CA 0.675 56.448 55.803 -0.050 0.000 0.945 194 Q CB -0.336 28.366 28.738 -0.060 0.000 1.012 194 Q HN 0.401 nan 8.270 nan 0.000 0.515 195 M N 0.805 120.390 119.600 -0.026 0.000 2.346 195 M HA 0.210 4.690 4.480 -0.000 0.000 0.280 195 M C 0.297 176.594 176.300 -0.005 0.000 1.075 195 M CA -0.263 55.026 55.300 -0.018 0.000 0.989 195 M CB 0.829 33.416 32.600 -0.023 0.000 1.447 195 M HN 0.085 nan 8.290 nan 0.000 0.511 196 V N -1.128 118.793 119.914 0.011 0.000 3.046 196 V HA 0.822 4.942 4.120 -0.000 0.000 0.316 196 V C -0.815 175.307 176.094 0.046 0.000 1.104 196 V CA -0.948 61.373 62.300 0.034 0.000 1.006 196 V CB 2.717 34.573 31.823 0.055 0.000 1.058 196 V HN 0.127 nan 8.190 nan 0.000 0.440 197 K N 2.191 122.636 120.400 0.074 0.000 2.572 197 K HA 0.622 4.942 4.320 -0.000 0.000 0.244 197 K C -1.190 175.462 176.600 0.087 0.000 0.965 197 K CA -0.434 55.903 56.287 0.083 0.000 0.943 197 K CB 1.200 33.770 32.500 0.116 0.000 1.154 197 K HN 0.766 nan 8.250 nan 0.000 0.447 198 V N 4.984 124.937 119.914 0.064 0.000 2.572 198 V HA 0.205 4.325 4.120 -0.000 0.000 0.291 198 V C 0.247 176.373 176.094 0.054 0.000 1.039 198 V CA -0.016 62.321 62.300 0.060 0.000 1.055 198 V CB 0.956 32.809 31.823 0.050 0.000 0.969 198 V HN 0.728 nan 8.190 nan 0.000 0.482 199 Q N 2.068 121.900 119.800 0.053 0.000 2.633 199 Q HA 0.360 4.700 4.340 -0.000 0.000 0.292 199 Q C 1.207 177.227 176.000 0.034 0.000 1.089 199 Q CA -0.194 55.633 55.803 0.041 0.000 0.811 199 Q CB 1.821 30.583 28.738 0.040 0.000 1.472 199 Q HN 0.788 nan 8.270 nan 0.000 0.464 200 S N 0.292 116.007 115.700 0.026 0.000 2.382 200 S HA -0.175 4.295 4.470 -0.000 0.000 0.228 200 S C 1.053 175.666 174.600 0.022 0.000 1.027 200 S CA 1.855 60.068 58.200 0.022 0.000 0.991 200 S CB -0.277 62.933 63.200 0.016 0.000 0.823 200 S HN 0.776 nan 8.310 nan 0.000 0.469 201 N N 1.472 120.185 118.700 0.022 0.000 2.227 201 N HA 0.098 4.838 4.740 -0.000 0.000 0.196 201 N C 0.523 176.048 175.510 0.026 0.000 1.142 201 N CA -0.102 52.961 53.050 0.021 0.000 0.887 201 N CB 0.183 38.678 38.487 0.014 0.000 1.022 201 N HN 0.586 nan 8.380 nan 0.000 0.500 202 R N -0.282 120.239 120.500 0.036 0.000 2.728 202 R HA 0.370 4.710 4.340 -0.000 0.000 0.274 202 R C -2.294 174.047 176.300 0.069 0.000 1.030 202 R CA -0.520 55.608 56.100 0.047 0.000 0.876 202 R CB 0.620 30.948 30.300 0.047 0.000 1.259 202 R HN -0.182 nan 8.270 nan 0.000 0.468 203 V N 2.359 122.320 119.914 0.079 0.000 2.347 203 V HA 0.308 4.428 4.120 -0.000 0.000 0.280 203 V C -0.547 175.631 176.094 0.140 0.000 1.021 203 V CA -0.680 61.679 62.300 0.099 0.000 0.847 203 V CB 0.694 32.567 31.823 0.084 0.000 0.990 203 V HN 0.764 nan 8.190 nan 0.000 0.444 204 H N 4.181 123.286 119.070 0.059 0.000 2.489 204 H HA 0.635 5.190 4.556 -0.000 0.000 0.322 204 H C -0.856 174.531 175.328 0.098 0.000 1.091 204 H CA -0.357 55.734 56.048 0.071 0.000 1.291 204 H CB 1.652 31.445 29.762 0.050 0.000 1.436 204 H HN 0.384 nan 8.280 nan 0.000 0.480 205 V N 6.814 126.476 119.914 -0.419 0.000 2.326 205 V HA 0.093 4.213 4.120 -0.000 0.000 0.281 205 V C 1.116 176.953 176.094 -0.428 0.000 1.015 205 V CA -0.604 61.558 62.300 -0.231 0.000 0.823 205 V CB 1.125 33.017 31.823 0.115 0.000 1.009 205 V HN 0.943 nan 8.190 nan 0.000 0.436 206 N N 3.551 122.066 118.700 -0.309 0.000 2.409 206 N HA -0.071 4.669 4.740 -0.000 0.000 0.179 206 N C 1.766 177.238 175.510 -0.064 0.000 1.032 206 N CA 1.095 54.063 53.050 -0.136 0.000 0.898 206 N CB 0.428 38.928 38.487 0.022 0.000 0.971 206 N HN 0.766 nan 8.380 nan 0.000 0.441 207 A N 0.407 123.178 122.820 -0.081 0.000 1.968 207 A HA 0.094 4.414 4.320 -0.000 0.000 0.217 207 A C 0.590 178.117 177.584 -0.095 0.000 1.169 207 A CA 0.719 52.707 52.037 -0.082 0.000 0.638 207 A CB 0.123 19.068 19.000 -0.091 0.000 0.812 207 A HN 0.171 nan 8.150 nan 0.000 0.446 208 L N -0.677 120.481 121.223 -0.109 0.000 2.323 208 L HA 0.477 4.817 4.340 -0.000 0.000 0.265 208 L C 0.451 177.399 176.870 0.130 0.000 1.012 208 L CA -0.316 54.468 54.840 -0.094 0.000 0.820 208 L CB 1.913 43.697 42.059 -0.458 0.000 1.334 208 L HN 0.219 nan 8.230 nan 0.000 0.427 209 S N -1.139 114.671 115.700 0.184 0.000 2.654 209 S HA 0.358 4.828 4.470 -0.000 0.000 0.283 209 S C 1.133 175.977 174.600 0.406 0.000 1.180 209 S CA 0.049 58.388 58.200 0.231 0.000 1.021 209 S CB 1.267 64.549 63.200 0.137 0.000 1.018 209 S HN 0.675 nan 8.310 nan 0.000 0.532 210 S N 0.917 116.760 115.700 0.239 0.000 2.392 210 S HA -0.279 4.191 4.470 -0.000 0.000 0.232 210 S C 1.178 175.881 174.600 0.173 0.000 1.041 210 S CA 1.734 59.974 58.200 0.067 0.000 1.026 210 S CB -1.237 61.929 63.200 -0.056 0.000 0.845 210 S HN 0.950 nan 8.310 nan 0.000 0.465 211 D N 1.023 121.523 120.400 0.166 0.000 2.363 211 D HA 0.034 4.673 4.640 -0.000 0.000 0.220 211 D C 1.535 177.952 176.300 0.195 0.000 0.994 211 D CA 0.358 54.444 54.000 0.143 0.000 0.890 211 D CB -0.439 40.417 40.800 0.092 0.000 0.906 211 D HN 0.486 nan 8.370 nan 0.000 0.530 212 L N -0.990 120.401 121.223 0.281 0.000 2.585 212 L HA 0.189 4.529 4.340 -0.000 0.000 0.226 212 L C 1.051 178.086 176.870 0.276 0.000 1.113 212 L CA -0.117 54.874 54.840 0.252 0.000 0.876 212 L CB -0.101 42.059 42.059 0.168 0.000 1.072 212 L HN -0.068 nan 8.230 nan 0.000 0.468 213 F N 0.505 120.504 119.950 0.082 0.000 2.293 213 F HA -0.125 4.402 4.527 -0.000 0.000 0.300 213 F C 2.545 178.323 175.800 -0.037 0.000 1.086 213 F CA 1.010 59.031 58.000 0.035 0.000 1.375 213 F CB -0.673 38.334 39.000 0.012 0.000 1.045 213 F HN 0.047 nan 8.300 nan 0.000 0.516 214 A N 0.021 122.938 122.820 0.161 0.000 2.015 214 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 214 A C 2.516 180.068 177.584 -0.053 0.000 1.163 214 A CA 1.474 53.535 52.037 0.041 0.000 0.646 214 A CB -1.441 17.587 19.000 0.046 0.000 0.806 214 A HN 0.369 nan 8.150 nan 0.000 0.448 215 G N -0.472 108.305 108.800 -0.039 0.000 2.679 215 G HA2 0.149 4.109 3.960 -0.000 0.000 0.212 215 G HA3 0.149 4.109 3.960 -0.000 0.000 0.212 215 G C 0.614 175.084 174.900 -0.717 0.000 1.137 215 G CA -0.096 44.917 45.100 -0.145 0.000 0.787 215 G HN 0.479 nan 8.290 nan 0.000 0.534 216 I N 2.027 122.124 120.570 -0.788 0.000 2.662 216 I HA 0.080 4.250 4.170 -0.000 0.000 0.285 216 I C -1.883 173.885 176.117 -0.581 0.000 1.161 216 I CA -1.638 59.083 61.300 -0.965 0.000 1.415 216 I CB 0.901 38.609 38.000 -0.488 0.000 1.385 216 I HN -0.070 nan 8.210 nan 0.000 0.552 217 P HA -0.045 nan 4.420 nan 0.000 0.264 217 P C -0.238 176.873 177.300 -0.314 0.000 1.179 217 P CA 0.100 62.979 63.100 -0.369 0.000 0.763 217 P CB 0.325 31.804 31.700 -0.369 0.000 0.806 218 T N 0.532 114.935 114.554 -0.251 0.000 2.927 218 T HA 0.661 5.011 4.350 -0.000 0.000 0.281 218 T C 0.370 174.938 174.700 -0.220 0.000 0.998 218 T CA -0.902 61.067 62.100 -0.219 0.000 1.019 218 T CB 0.508 69.280 68.868 -0.159 0.000 1.061 218 T HN 0.333 nan 8.240 nan 0.000 0.518 219 I N -0.865 119.577 120.570 -0.212 0.000 2.577 219 I HA 0.509 4.679 4.170 -0.000 0.000 0.305 219 I C 0.892 176.939 176.117 -0.117 0.000 0.986 219 I CA -1.270 59.914 61.300 -0.193 0.000 1.189 219 I CB 1.695 39.547 38.000 -0.247 0.000 1.355 219 I HN 0.605 nan 8.210 nan 0.000 0.476 220 K N 2.172 122.518 120.400 -0.091 0.000 1.980 220 K HA -0.004 4.316 4.320 -0.000 0.000 0.208 220 K C 1.100 177.685 176.600 -0.026 0.000 1.043 220 K CA 1.110 57.363 56.287 -0.056 0.000 0.938 220 K CB -0.200 32.271 32.500 -0.049 0.000 0.724 220 K HN 0.712 nan 8.250 nan 0.000 0.438 221 S N 0.557 116.254 115.700 -0.005 0.000 2.584 221 S HA 0.138 4.608 4.470 -0.000 0.000 0.273 221 S C -2.160 172.489 174.600 0.082 0.000 1.311 221 S CA -1.572 56.646 58.200 0.029 0.000 1.034 221 S CB 0.987 64.209 63.200 0.036 0.000 0.939 221 S HN -0.089 nan 8.310 nan 0.000 0.513 222 P HA 0.153 nan 4.420 nan 0.000 0.251 222 P C 0.755 178.172 177.300 0.194 0.000 1.223 222 P CA 0.367 63.555 63.100 0.148 0.000 0.796 222 P CB 0.195 31.938 31.700 0.071 0.000 1.068 223 T N -4.239 110.378 114.554 0.104 0.000 3.010 223 T HA 0.193 4.543 4.350 -0.000 0.000 0.257 223 T C 0.424 175.103 174.700 -0.035 0.000 1.020 223 T CA -0.225 61.831 62.100 -0.073 0.000 0.938 223 T CB -0.132 68.677 68.868 -0.098 0.000 1.049 223 T HN 0.222 nan 8.240 nan 0.000 0.522 224 E N -0.301 120.047 120.200 0.247 0.000 2.456 224 E HA 0.740 5.090 4.350 -0.000 0.000 0.276 224 E C -1.911 174.873 176.600 0.306 0.000 0.981 224 E CA -1.292 55.286 56.400 0.296 0.000 0.814 224 E CB 2.291 32.055 29.700 0.107 0.000 1.382 224 E HN 0.008 nan 8.360 nan 0.000 0.459 225 V N 1.073 121.094 119.914 0.179 0.000 2.733 225 V HA 0.481 4.601 4.120 -0.000 0.000 0.306 225 V C -0.689 175.389 176.094 -0.026 0.000 1.084 225 V CA 0.110 62.382 62.300 -0.047 0.000 0.905 225 V CB 2.063 33.713 31.823 -0.289 0.000 1.010 225 V HN 0.980 nan 8.190 nan 0.000 0.424 226 T N 3.978 118.493 114.554 -0.064 0.000 2.874 226 T HA 0.443 4.793 4.350 -0.000 0.000 0.281 226 T C 1.287 175.966 174.700 -0.035 0.000 0.994 226 T CA -0.398 61.681 62.100 -0.035 0.000 1.015 226 T CB 1.236 70.078 68.868 -0.044 0.000 1.028 226 T HN 0.564 nan 8.240 nan 0.000 0.523 227 L N 0.644 121.866 121.223 -0.002 0.000 2.046 227 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 227 L C 2.593 179.464 176.870 0.001 0.000 1.077 227 L CA 0.937 55.787 54.840 0.016 0.000 0.747 227 L CB -0.756 41.322 42.059 0.032 0.000 0.896 227 L HN 0.602 nan 8.230 nan 0.000 0.432 228 L N 0.194 121.407 121.223 -0.016 0.000 2.012 228 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 228 L C 2.376 179.161 176.870 -0.143 0.000 1.073 228 L CA 1.882 56.697 54.840 -0.042 0.000 0.748 228 L CB -0.503 41.524 42.059 -0.052 0.000 0.891 228 L HN 0.237 nan 8.230 nan 0.000 0.431 229 E N -0.730 119.371 120.200 -0.165 0.000 2.106 229 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 229 E C 2.043 178.514 176.600 -0.216 0.000 0.984 229 E CA 1.279 57.538 56.400 -0.236 0.000 0.806 229 E CB -0.164 29.391 29.700 -0.243 0.000 0.750 229 E HN 0.618 nan 8.360 nan 0.000 0.458 230 E N 0.821 120.935 120.200 -0.142 0.000 2.085 230 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 230 E C 1.580 178.193 176.600 0.022 0.000 0.994 230 E CA 1.231 57.600 56.400 -0.053 0.000 0.801 230 E CB -0.050 29.700 29.700 0.084 0.000 0.743 230 E HN 0.176 nan 8.360 nan 0.000 0.453 231 D N 0.356 120.768 120.400 0.021 0.000 2.117 231 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 231 D C 1.722 178.065 176.300 0.072 0.000 0.982 231 D CA 1.017 55.071 54.000 0.089 0.000 0.828 231 D CB 0.148 41.040 40.800 0.153 0.000 0.967 231 D HN 0.004 nan 8.370 nan 0.000 0.464 232 K N -0.175 120.153 120.400 -0.120 0.000 2.057 232 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 232 K C 2.167 178.701 176.600 -0.109 0.000 1.050 232 K CA 0.684 56.802 56.287 -0.282 0.000 0.935 232 K CB 0.012 32.136 32.500 -0.626 0.000 0.715 232 K HN 0.209 nan 8.250 nan 0.000 0.439 233 I N 0.734 121.227 120.570 -0.129 0.000 2.142 233 I HA -0.347 3.823 4.170 -0.000 0.000 0.240 233 I C 2.428 178.575 176.117 0.051 0.000 1.078 233 I CA 1.033 62.276 61.300 -0.096 0.000 1.343 233 I CB -0.363 37.529 38.000 -0.179 0.000 1.046 233 I HN 0.241 nan 8.210 nan 0.000 0.405 234 C N 0.847 120.202 119.300 0.093 0.000 2.429 234 C HA -0.075 4.385 4.460 -0.000 0.000 0.277 234 C C 2.970 178.028 174.990 0.114 0.000 1.262 234 C CA 0.921 60.008 59.018 0.116 0.000 1.733 234 C CB -1.759 26.052 27.740 0.119 0.000 2.010 234 C HN 0.681 nan 8.230 nan 0.000 0.483 235 G N -0.984 107.903 108.800 0.145 0.000 2.433 235 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.216 235 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.216 235 G C 1.402 176.409 174.900 0.179 0.000 1.186 235 G CA 1.106 46.312 45.100 0.176 0.000 0.779 235 G HN 0.561 nan 8.290 nan 0.000 0.543 236 Y N 1.268 121.602 120.300 0.056 0.000 2.128 236 Y HA -0.176 4.374 4.550 -0.000 0.000 0.284 236 Y C 2.873 178.768 175.900 -0.008 0.000 1.154 236 Y CA 1.891 60.007 58.100 0.028 0.000 1.149 236 Y CB -0.450 37.993 38.460 -0.028 0.000 0.976 236 Y HN 0.038 nan 8.280 nan 0.000 0.505 237 V N 0.464 120.513 119.914 0.225 0.000 2.295 237 V HA -0.334 3.786 4.120 -0.000 0.000 0.246 237 V C 2.691 178.767 176.094 -0.030 0.000 1.049 237 V CA 1.929 64.268 62.300 0.065 0.000 1.024 237 V CB -1.631 30.217 31.823 0.041 0.000 0.648 237 V HN 0.579 nan 8.190 nan 0.000 0.447 238 A N 0.502 123.322 122.820 0.000 0.000 1.972 238 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 238 A C 2.370 179.923 177.584 -0.052 0.000 1.169 238 A CA 1.766 53.789 52.037 -0.023 0.000 0.635 238 A CB -1.111 17.889 19.000 0.000 0.000 0.810 238 A HN 0.555 nan 8.150 nan 0.000 0.446 239 G N -0.607 108.168 108.800 -0.041 0.000 2.470 239 G HA2 0.055 4.015 3.960 -0.000 0.000 0.220 239 G HA3 0.055 4.015 3.960 -0.000 0.000 0.220 239 G C 1.402 176.250 174.900 -0.086 0.000 1.121 239 G CA 1.104 46.185 45.100 -0.032 0.000 0.766 239 G HN 0.683 nan 8.290 nan 0.000 0.553 240 G N 1.026 109.744 108.800 -0.137 0.000 2.448 240 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 240 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 240 G C 1.715 176.550 174.900 -0.108 0.000 1.127 240 G CA 0.559 45.581 45.100 -0.130 0.000 0.766 240 G HN 0.448 nan 8.290 nan 0.000 0.552 241 L N -0.578 120.575 121.223 -0.117 0.000 2.127 241 L HA -0.043 4.297 4.340 -0.000 0.000 0.211 241 L C 2.767 179.543 176.870 -0.156 0.000 1.089 241 L CA 1.433 56.208 54.840 -0.109 0.000 0.757 241 L CB -0.200 41.801 42.059 -0.096 0.000 0.899 241 L HN 0.353 nan 8.230 nan 0.000 0.434 242 M N -2.306 117.131 119.600 -0.272 0.000 2.615 242 M HA -0.031 4.449 4.480 -0.000 0.000 0.262 242 M C 1.225 177.270 176.300 -0.425 0.000 1.198 242 M CA 0.876 55.920 55.300 -0.426 0.000 1.165 242 M CB 0.489 32.660 32.600 -0.715 0.000 1.310 242 M HN 0.039 nan 8.290 nan 0.000 0.494 243 Y N -0.603 119.655 120.300 -0.071 0.000 2.458 243 Y HA 0.456 5.006 4.550 -0.000 0.000 0.256 243 Y C 1.487 177.344 175.900 -0.071 0.000 1.159 243 Y CA 0.224 58.281 58.100 -0.072 0.000 1.261 243 Y CB 0.110 38.512 38.460 -0.097 0.000 1.119 243 Y HN 0.312 nan 8.280 nan 0.000 0.524 244 A N -1.078 121.761 122.820 0.033 0.000 2.603 244 A HA 0.662 4.982 4.320 -0.000 0.000 0.277 244 A C 1.836 179.426 177.584 0.009 0.000 1.158 244 A CA 0.521 52.568 52.037 0.017 0.000 0.962 244 A CB -0.391 18.601 19.000 -0.014 0.000 1.189 244 A HN 0.175 nan 8.150 nan 0.000 0.552 245 A N 1.422 124.239 122.820 -0.005 0.000 1.897 245 A HA 0.103 4.423 4.320 -0.000 0.000 0.215 245 A C 0.200 177.791 177.584 0.012 0.000 1.181 245 A CA 1.632 53.666 52.037 -0.005 0.000 0.620 245 A CB -1.514 17.468 19.000 -0.029 0.000 0.821 245 A HN 0.384 nan 8.150 nan 0.000 0.443 246 P HA -0.111 nan 4.420 nan 0.000 0.218 246 P C 0.282 177.598 177.300 0.027 0.000 1.146 246 P CA 1.114 64.228 63.100 0.023 0.000 0.813 246 P CB 0.018 31.735 31.700 0.028 0.000 0.778 247 K N 0.000 120.420 120.400 0.033 0.000 2.780 247 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 247 K CA 0.000 56.311 56.287 0.039 0.000 0.838 247 K CB 0.000 32.529 32.500 0.047 0.000 1.064 247 K HN 0.000 nan 8.250 nan 0.000 0.543