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 2ux5_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 0.000 176.310 176.300 0.017 0.000 2.045 11 D CA 0.000 54.005 54.000 0.007 0.000 0.868 11 D CB 0.000 40.805 40.800 0.009 0.000 0.688 12 L N 4.134 125.369 121.223 0.019 0.000 2.079 12 L HA 0.140 4.480 4.340 0.000 0.000 0.210 12 L C 2.025 178.918 176.870 0.040 0.000 1.081 12 L CA 2.767 57.623 54.840 0.026 0.000 0.752 12 L CB -0.616 41.455 42.059 0.019 0.000 0.896 12 L HN 0.599 nan 8.230 nan 0.000 0.433 13 A N -1.991 120.851 122.820 0.037 0.000 1.929 13 A HA -0.124 4.196 4.320 0.000 0.000 0.216 13 A C 2.409 180.038 177.584 0.075 0.000 1.176 13 A CA 1.558 53.623 52.037 0.047 0.000 0.628 13 A CB -0.824 18.197 19.000 0.034 0.000 0.816 13 A HN 0.466 nan 8.150 nan 0.000 0.444 14 S N -0.473 115.268 115.700 0.068 0.000 2.359 14 S HA -0.185 4.285 4.470 0.000 0.000 0.224 14 S C 1.902 176.580 174.600 0.130 0.000 1.035 14 S CA 1.653 59.906 58.200 0.088 0.000 1.018 14 S CB -0.447 62.779 63.200 0.043 0.000 0.876 14 S HN 0.525 nan 8.310 nan 0.000 0.448 15 L N 1.705 122.988 121.223 0.099 0.000 2.012 15 L HA -0.074 4.266 4.340 0.000 0.000 0.210 15 L C 2.343 179.334 176.870 0.202 0.000 1.073 15 L CA 2.099 57.019 54.840 0.134 0.000 0.748 15 L CB -0.994 41.114 42.059 0.082 0.000 0.891 15 L HN 0.255 nan 8.230 nan 0.000 0.431 16 A N -0.698 122.210 122.820 0.147 0.000 1.902 16 A HA -0.226 4.094 4.320 0.000 0.000 0.217 16 A C 2.272 179.981 177.584 0.208 0.000 1.181 16 A CA 2.091 54.213 52.037 0.142 0.000 0.623 16 A CB -0.936 18.111 19.000 0.078 0.000 0.818 16 A HN 0.495 nan 8.150 nan 0.000 0.443 17 I N -1.920 118.788 120.570 0.229 0.000 2.286 17 I HA -0.141 4.029 4.170 0.000 0.000 0.245 17 I C 2.183 178.584 176.117 0.473 0.000 1.104 17 I CA 1.305 62.792 61.300 0.311 0.000 1.397 17 I CB -0.549 37.620 38.000 0.280 0.000 1.072 17 I HN 0.496 nan 8.210 nan 0.000 0.417 18 Y N 0.664 121.130 120.300 0.277 0.000 2.145 18 Y HA -0.260 4.290 4.550 0.000 0.000 0.286 18 Y C 2.601 178.651 175.900 0.251 0.000 1.145 18 Y CA 2.124 60.378 58.100 0.257 0.000 1.148 18 Y CB -0.540 38.008 38.460 0.146 0.000 0.981 18 Y HN 0.155 nan 8.280 nan 0.000 0.507 19 S N 0.341 116.205 115.700 0.272 0.000 2.383 19 S HA -0.223 4.247 4.470 0.000 0.000 0.229 19 S C 1.739 176.409 174.600 0.116 0.000 1.030 19 S CA 1.509 59.795 58.200 0.143 0.000 1.002 19 S CB -0.861 62.444 63.200 0.176 0.000 0.829 19 S HN 0.613 nan 8.310 nan 0.000 0.467 20 F N 0.622 120.616 119.950 0.074 0.000 2.146 20 F HA -0.053 4.474 4.527 0.000 0.000 0.298 20 F C 1.721 177.535 175.800 0.022 0.000 1.096 20 F CA 1.081 59.092 58.000 0.019 0.000 1.275 20 F CB -0.370 38.563 39.000 -0.112 0.000 1.008 20 F HN 0.205 nan 8.300 nan 0.000 0.480 21 W N 0.350 121.684 121.300 0.056 0.000 2.425 21 W HA -0.081 4.579 4.660 0.000 0.000 0.277 21 W C 2.223 178.635 176.519 -0.177 0.000 1.231 21 W CA 0.956 58.272 57.345 -0.048 0.000 1.248 21 W CB -0.299 29.167 29.460 0.011 0.000 1.117 21 W HN 0.015 nan 8.180 nan 0.000 0.568 22 I N -1.036 119.527 120.570 -0.011 0.000 2.286 22 I HA -0.279 3.891 4.170 0.000 0.000 0.245 22 I C 2.290 178.348 176.117 -0.098 0.000 1.104 22 I CA 1.094 62.338 61.300 -0.093 0.000 1.397 22 I CB -0.647 37.254 38.000 -0.165 0.000 1.072 22 I HN -0.070 nan 8.210 nan 0.000 0.417 23 F N 1.382 121.182 119.950 -0.249 0.000 2.126 23 F HA -0.268 4.259 4.527 0.000 0.000 0.299 23 F C 2.110 177.718 175.800 -0.320 0.000 1.096 23 F CA 1.633 59.459 58.000 -0.290 0.000 1.255 23 F CB -0.254 38.527 39.000 -0.365 0.000 0.997 23 F HN -0.023 nan 8.300 nan 0.000 0.479 24 L N 0.874 121.728 121.223 -0.615 0.000 2.072 24 L HA 0.094 4.434 4.340 0.000 0.000 0.205 24 L C 2.511 179.193 176.870 -0.312 0.000 1.079 24 L CA 1.842 56.318 54.840 -0.607 0.000 0.752 24 L CB -1.411 40.343 42.059 -0.509 0.000 0.906 24 L HN 0.178 nan 8.230 nan 0.000 0.436 25 A N -0.182 122.554 122.820 -0.139 0.000 1.873 25 A HA -0.192 4.128 4.320 0.000 0.000 0.218 25 A C 2.361 179.910 177.584 -0.058 0.000 1.193 25 A CA 1.962 53.977 52.037 -0.035 0.000 0.629 25 A CB -1.742 17.253 19.000 -0.009 0.000 0.826 25 A HN 0.532 nan 8.150 nan 0.000 0.447 26 G N -0.555 108.150 108.800 -0.158 0.000 2.442 26 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 26 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 26 G C 1.491 176.322 174.900 -0.115 0.000 1.141 26 G CA 1.246 46.271 45.100 -0.124 0.000 0.763 26 G HN 0.520 nan 8.290 nan 0.000 0.554 27 L N 0.636 121.623 121.223 -0.393 0.000 2.046 27 L HA 0.106 4.446 4.340 0.000 0.000 0.208 27 L C 2.639 179.486 176.870 -0.038 0.000 1.077 27 L CA 1.346 56.004 54.840 -0.304 0.000 0.747 27 L CB -0.350 41.336 42.059 -0.621 0.000 0.896 27 L HN 0.256 nan 8.230 nan 0.000 0.432 28 I N -1.799 118.740 120.570 -0.051 0.000 2.315 28 I HA -0.307 3.863 4.170 0.000 0.000 0.248 28 I C 2.317 178.462 176.117 0.047 0.000 1.117 28 I CA 1.313 62.615 61.300 0.004 0.000 1.404 28 I CB -0.342 37.679 38.000 0.035 0.000 1.071 28 I HN 0.351 nan 8.210 nan 0.000 0.419 29 Y N 0.916 121.246 120.300 0.050 0.000 2.114 29 Y HA -0.397 4.153 4.550 0.000 0.000 0.284 29 Y C 2.655 178.578 175.900 0.039 0.000 1.143 29 Y CA 2.019 60.208 58.100 0.149 0.000 1.135 29 Y CB -0.768 37.789 38.460 0.162 0.000 0.980 29 Y HN 0.219 nan 8.280 nan 0.000 0.499 30 Y N 0.342 120.675 120.300 0.055 0.000 2.114 30 Y HA -0.329 4.221 4.550 0.000 0.000 0.282 30 Y C 1.991 177.799 175.900 -0.154 0.000 1.165 30 Y CA 2.274 60.341 58.100 -0.055 0.000 1.148 30 Y CB -0.709 37.739 38.460 -0.019 0.000 0.972 30 Y HN 0.208 nan 8.280 nan 0.000 0.504 31 L N -0.202 120.860 121.223 -0.268 0.000 2.056 31 L HA -0.190 4.150 4.340 0.000 0.000 0.207 31 L C 2.620 179.237 176.870 -0.422 0.000 1.078 31 L CA 1.567 56.184 54.840 -0.372 0.000 0.749 31 L CB -0.641 41.332 42.059 -0.145 0.000 0.901 31 L HN 0.238 nan 8.230 nan 0.000 0.433 32 Q N 0.172 119.689 119.800 -0.472 0.000 2.084 32 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 32 Q C 2.224 177.833 176.000 -0.652 0.000 0.978 32 Q CA 2.577 57.985 55.803 -0.659 0.000 0.844 32 Q CB -0.468 27.566 28.738 -1.173 0.000 0.898 32 Q HN 0.582 nan 8.270 nan 0.000 0.426 33 T N -1.795 112.378 114.554 -0.635 0.000 2.821 33 T HA -0.089 4.261 4.350 0.000 0.000 0.267 33 T C 1.506 175.951 174.700 -0.424 0.000 1.046 33 T CA 1.123 62.915 62.100 -0.515 0.000 1.139 33 T CB -0.297 68.286 68.868 -0.475 0.000 0.871 33 T HN 0.178 nan 8.240 nan 0.000 0.454 34 E N 1.883 121.793 120.200 -0.483 0.000 2.160 34 E HA -0.068 4.282 4.350 0.000 0.000 0.195 34 E C 1.758 178.187 176.600 -0.285 0.000 0.991 34 E CA 0.742 56.901 56.400 -0.402 0.000 0.810 34 E CB -0.441 28.935 29.700 -0.540 0.000 0.742 34 E HN 0.621 nan 8.360 nan 0.000 0.466 35 N N -0.148 118.363 118.700 -0.315 0.000 2.434 35 N HA 0.054 4.794 4.740 0.000 0.000 0.196 35 N C 0.773 176.153 175.510 -0.217 0.000 1.183 35 N CA 0.173 53.089 53.050 -0.224 0.000 0.849 35 N CB 0.178 38.540 38.487 -0.208 0.000 0.992 35 N HN 0.192 nan 8.380 nan 0.000 0.460 36 M N -0.563 118.851 119.600 -0.310 0.000 2.405 36 M HA 0.192 4.672 4.480 0.000 0.000 0.292 36 M C 1.160 177.363 176.300 -0.162 0.000 1.111 36 M CA -0.072 54.969 55.300 -0.432 0.000 0.979 36 M CB 0.574 32.701 32.600 -0.788 0.000 1.426 36 M HN -0.092 nan 8.290 nan 0.000 0.509 37 R N 0.740 121.190 120.500 -0.084 0.000 2.280 37 R HA 0.049 4.389 4.340 0.000 0.000 0.207 37 R C -0.079 176.255 176.300 0.056 0.000 1.043 37 R CA 0.755 56.849 56.100 -0.009 0.000 1.006 37 R CB 0.133 30.437 30.300 0.007 0.000 0.885 37 R HN 0.385 nan 8.270 nan 0.000 0.467 38 E N -0.927 119.328 120.200 0.091 0.000 2.317 38 E HA 0.283 4.633 4.350 0.000 0.000 0.270 38 E C 0.161 176.865 176.600 0.173 0.000 0.885 38 E CA -0.273 56.190 56.400 0.104 0.000 0.760 38 E CB 2.013 31.750 29.700 0.060 0.000 1.227 38 E HN 0.118 nan 8.360 nan 0.000 0.434 39 G N 1.162 110.014 108.800 0.086 0.000 2.184 39 G HA2 -0.298 3.662 3.960 0.000 0.000 0.264 39 G HA3 -0.298 3.662 3.960 0.000 0.000 0.264 39 G C -0.356 174.462 174.900 -0.136 0.000 0.975 39 G CA 0.560 45.647 45.100 -0.021 0.000 0.642 39 G HN 0.397 nan 8.290 nan 0.000 0.536 40 Y N 0.680 120.968 120.300 -0.020 0.000 2.528 40 Y HA 0.601 5.151 4.550 0.000 0.000 0.335 40 Y C -1.774 174.120 175.900 -0.011 0.000 1.093 40 Y CA -2.373 55.717 58.100 -0.016 0.000 1.134 40 Y CB 1.232 39.681 38.460 -0.019 0.000 1.253 40 Y HN -0.050 nan 8.280 nan 0.000 0.478 41 P HA 0.123 nan 4.420 nan 0.000 0.272 41 P C -0.672 176.612 177.300 -0.028 0.000 1.230 41 P CA -0.296 62.881 63.100 0.128 0.000 0.788 41 P CB 0.527 32.272 31.700 0.076 0.000 0.949 42 L N 1.205 122.384 121.223 -0.074 0.000 2.483 42 L HA 0.112 4.452 4.340 0.000 0.000 0.275 42 L C 1.011 177.835 176.870 -0.076 0.000 1.220 42 L CA 0.551 55.296 54.840 -0.158 0.000 0.833 42 L CB -0.213 41.773 42.059 -0.122 0.000 1.102 42 L HN 0.395 nan 8.230 nan 0.000 0.490 43 E N 1.356 121.505 120.200 -0.086 0.000 2.299 43 E HA 0.362 4.712 4.350 0.000 0.000 0.265 43 E C -1.005 175.568 176.600 -0.046 0.000 0.911 43 E CA -0.988 55.377 56.400 -0.057 0.000 0.789 43 E CB 1.600 31.261 29.700 -0.066 0.000 1.246 43 E HN 0.510 nan 8.360 nan 0.000 0.427 44 N N 1.103 119.785 118.700 -0.029 0.000 2.408 44 N HA 0.024 4.764 4.740 0.000 0.000 0.260 44 N C 0.566 176.060 175.510 -0.027 0.000 1.242 44 N CA -0.041 52.999 53.050 -0.016 0.000 0.959 44 N CB 0.582 39.067 38.487 -0.003 0.000 1.201 44 N HN 0.516 nan 8.380 nan 0.000 0.511 45 E N 0.006 120.201 120.200 -0.008 0.000 2.331 45 E HA -0.203 4.147 4.350 0.000 0.000 0.199 45 E C 0.069 176.629 176.600 -0.066 0.000 1.008 45 E CA 1.051 57.431 56.400 -0.034 0.000 0.843 45 E CB -0.127 29.613 29.700 0.068 0.000 0.761 45 E HN 0.553 nan 8.360 nan 0.000 0.507 46 D N -1.094 119.285 120.400 -0.035 0.000 2.349 46 D HA 0.079 4.719 4.640 0.000 0.000 0.214 46 D C 1.262 177.536 176.300 -0.043 0.000 1.063 46 D CA 0.546 54.524 54.000 -0.037 0.000 0.847 46 D CB 0.524 41.315 40.800 -0.015 0.000 0.933 46 D HN 0.154 nan 8.370 nan 0.000 0.513 47 G N -0.039 108.731 108.800 -0.050 0.000 2.194 47 G HA2 -0.242 3.718 3.960 0.000 0.000 0.236 47 G HA3 -0.242 3.718 3.960 0.000 0.000 0.236 47 G C 0.485 175.364 174.900 -0.035 0.000 0.987 47 G CA 0.294 45.364 45.100 -0.049 0.000 0.635 47 G HN 0.760 nan 8.290 nan 0.000 0.520 48 T N -0.359 114.180 114.554 -0.025 0.000 2.918 48 T HA 0.654 5.004 4.350 0.000 0.000 0.283 48 T C -2.649 172.042 174.700 -0.015 0.000 1.001 48 T CA -1.728 60.362 62.100 -0.016 0.000 1.041 48 T CB 2.223 71.085 68.868 -0.009 0.000 1.028 48 T HN 0.050 nan 8.240 nan 0.000 0.511 49 P HA 0.312 nan 4.420 nan 0.000 0.264 49 P C -0.388 176.912 177.300 -0.001 0.000 1.193 49 P CA -0.220 62.878 63.100 -0.003 0.000 0.763 49 P CB -0.008 31.696 31.700 0.006 0.000 0.810 50 A N 3.572 126.390 122.820 -0.002 0.000 2.386 50 A HA 0.457 4.777 4.320 0.000 0.000 0.248 50 A C 1.620 179.211 177.584 0.013 0.000 1.082 50 A CA 0.304 52.342 52.037 0.002 0.000 0.789 50 A CB -0.022 18.976 19.000 -0.003 0.000 1.025 50 A HN 0.551 nan 8.150 nan 0.000 0.490 51 A N 1.445 124.273 122.820 0.013 0.000 1.873 51 A HA -0.046 4.274 4.320 0.000 0.000 0.215 51 A C 1.226 178.823 177.584 0.022 0.000 1.186 51 A CA 1.562 53.608 52.037 0.016 0.000 0.616 51 A CB -0.459 18.549 19.000 0.013 0.000 0.823 51 A HN 0.783 nan 8.150 nan 0.000 0.442 52 N N 0.523 119.237 118.700 0.023 0.000 2.420 52 N HA 0.184 4.924 4.740 0.000 0.000 0.249 52 N C 0.217 175.756 175.510 0.049 0.000 1.033 52 N CA -0.131 52.937 53.050 0.031 0.000 0.944 52 N CB 0.896 39.399 38.487 0.027 0.000 1.113 52 N HN 0.199 nan 8.380 nan 0.000 0.502 53 Q N 2.124 121.962 119.800 0.063 0.000 2.319 53 Q HA 0.241 4.581 4.340 0.000 0.000 0.202 53 Q C 0.654 176.734 176.000 0.132 0.000 0.896 53 Q CA 0.136 56.001 55.803 0.105 0.000 0.942 53 Q CB 0.038 28.836 28.738 0.100 0.000 1.083 53 Q HN 0.872 nan 8.270 nan 0.000 0.510 54 G N 2.219 111.074 108.800 0.091 0.000 2.796 54 G HA2 -0.197 3.763 3.960 0.000 0.000 0.571 54 G HA3 -0.197 3.763 3.960 0.000 0.000 0.571 54 G C -1.929 172.991 174.900 0.033 0.000 1.370 54 G CA -0.210 44.941 45.100 0.086 0.000 0.856 54 G HN 0.137 nan 8.290 nan 0.000 0.538 55 P HA 0.227 nan 4.420 nan 0.000 0.245 55 P C 0.174 177.314 177.300 -0.267 0.000 1.206 55 P CA 0.562 63.547 63.100 -0.191 0.000 0.781 55 P CB 0.135 31.640 31.700 -0.326 0.000 0.994 56 F N 3.312 123.257 119.950 -0.008 0.000 2.410 56 F HA 0.408 4.935 4.527 0.000 0.000 0.349 56 F C -1.711 174.024 175.800 -0.107 0.000 1.117 56 F CA -2.580 55.365 58.000 -0.093 0.000 1.104 56 F CB 0.686 39.547 39.000 -0.232 0.000 1.122 56 F HN -0.121 nan 8.300 nan 0.000 0.483 57 P HA 0.297 nan 4.420 nan 0.000 0.285 57 P C -0.614 176.659 177.300 -0.044 0.000 1.269 57 P CA -0.572 62.544 63.100 0.027 0.000 0.844 57 P CB 1.355 33.093 31.700 0.064 0.000 1.094 58 L N 2.658 123.853 121.223 -0.046 0.000 2.514 58 L HA 0.125 4.465 4.340 0.000 0.000 0.280 58 L C -1.387 175.442 176.870 -0.068 0.000 1.223 58 L CA -1.237 53.554 54.840 -0.080 0.000 0.864 58 L CB -0.417 41.623 42.059 -0.032 0.000 1.118 58 L HN 0.328 nan 8.230 nan 0.000 0.494 59 P HA 0.133 nan 4.420 nan 0.000 0.276 59 P C -1.007 176.272 177.300 -0.036 0.000 1.244 59 P CA -0.656 62.402 63.100 -0.069 0.000 0.801 59 P CB 0.627 32.259 31.700 -0.112 0.000 1.006 60 K N 1.923 122.314 120.400 -0.015 0.000 2.524 60 K HA 0.089 4.409 4.320 0.000 0.000 0.279 60 K C -1.684 174.898 176.600 -0.031 0.000 0.993 60 K CA -0.820 55.459 56.287 -0.014 0.000 1.030 60 K CB -0.638 31.860 32.500 -0.004 0.000 0.891 60 K HN 0.460 nan 8.250 nan 0.000 0.488 61 P HA 0.019 nan 4.420 nan 0.000 0.272 61 P C -1.075 176.182 177.300 -0.072 0.000 1.240 61 P CA -0.099 62.976 63.100 -0.041 0.000 0.791 61 P CB 0.621 32.306 31.700 -0.024 0.000 0.978 62 K N -0.783 119.547 120.400 -0.116 0.000 2.482 62 K HA 0.685 5.005 4.320 0.000 0.000 0.257 62 K C -1.217 175.235 176.600 -0.247 0.000 0.969 62 K CA -0.766 55.401 56.287 -0.201 0.000 0.842 62 K CB 1.505 33.829 32.500 -0.293 0.000 1.359 62 K HN 0.194 nan 8.250 nan 0.000 0.441 63 T N 1.951 116.344 114.554 -0.268 0.000 2.824 63 T HA 0.479 4.829 4.350 0.000 0.000 0.282 63 T C -1.237 173.296 174.700 -0.280 0.000 0.993 63 T CA -0.502 61.480 62.100 -0.197 0.000 0.967 63 T CB 0.235 69.058 68.868 -0.075 0.000 0.960 63 T HN 0.352 nan 8.240 nan 0.000 0.441 64 F N 2.635 122.583 119.950 -0.003 0.000 2.410 64 F HA 0.505 5.032 4.527 0.000 0.000 0.349 64 F C 0.596 176.391 175.800 -0.008 0.000 1.117 64 F CA -1.138 56.858 58.000 -0.006 0.000 1.104 64 F CB 0.618 39.615 39.000 -0.005 0.000 1.122 64 F HN 0.360 nan 8.300 nan 0.000 0.483 65 I N 5.216 125.879 120.570 0.155 0.000 2.337 65 I HA 0.151 4.321 4.170 0.000 0.000 0.291 65 I C -0.299 175.860 176.117 0.069 0.000 1.046 65 I CA -0.206 61.144 61.300 0.083 0.000 1.324 65 I CB 0.285 38.307 38.000 0.037 0.000 1.409 65 I HN 0.356 nan 8.210 nan 0.000 0.494 66 L N 8.596 129.847 121.223 0.048 0.000 2.371 66 L HA 0.415 4.755 4.340 0.000 0.000 0.272 66 L C -1.862 174.981 176.870 -0.046 0.000 1.124 66 L CA -1.807 53.038 54.840 0.010 0.000 0.816 66 L CB 0.151 42.224 42.059 0.023 0.000 1.129 66 L HN 0.378 nan 8.230 nan 0.000 0.448 67 P HA 0.073 nan 4.420 nan 0.000 0.274 67 P C -0.548 176.586 177.300 -0.277 0.000 1.246 67 P CA -0.060 62.833 63.100 -0.345 0.000 0.795 67 P CB 0.451 31.788 31.700 -0.604 0.000 1.006 68 H N -0.454 118.614 119.070 -0.003 0.000 2.903 68 H HA -0.156 4.400 4.556 0.000 0.000 0.285 68 H C 1.154 176.481 175.328 -0.003 0.000 1.231 68 H CA 1.086 57.129 56.048 -0.008 0.000 1.135 68 H CB -2.348 27.405 29.762 -0.015 0.000 1.328 68 H HN 0.951 nan 8.280 nan 0.000 0.388 69 G N 0.178 109.012 108.800 0.056 0.000 2.168 69 G HA2 -0.409 3.551 3.960 0.000 0.000 0.257 69 G HA3 -0.409 3.551 3.960 0.000 0.000 0.257 69 G C 1.236 176.163 174.900 0.045 0.000 0.997 69 G CA 0.559 45.686 45.100 0.044 0.000 0.708 69 G HN 0.522 nan 8.290 nan 0.000 0.520 70 R N 0.209 120.739 120.500 0.051 0.000 2.313 70 R HA 0.334 4.674 4.340 0.000 0.000 0.199 70 R C 1.734 178.056 176.300 0.037 0.000 0.958 70 R CA 1.225 57.354 56.100 0.048 0.000 1.047 70 R CB -0.089 30.247 30.300 0.060 0.000 0.955 70 R HN 1.504 nan 8.270 nan 0.000 0.481 71 G N 0.384 109.203 108.800 0.032 0.000 2.418 71 G HA2 -0.252 3.708 3.960 0.000 0.000 0.206 71 G HA3 -0.252 3.708 3.960 0.000 0.000 0.206 71 G C -0.342 174.583 174.900 0.041 0.000 1.202 71 G CA -0.288 44.832 45.100 0.033 0.000 1.061 71 G HN 0.282 nan 8.290 nan 0.000 0.563 72 T N -2.382 112.203 114.554 0.051 0.000 2.838 72 T HA 0.797 5.147 4.350 0.000 0.000 0.292 72 T C -1.134 173.623 174.700 0.094 0.000 1.113 72 T CA -0.003 62.143 62.100 0.076 0.000 1.008 72 T CB 2.126 71.029 68.868 0.059 0.000 1.259 72 T HN 2.110 nan 8.240 nan 0.000 0.520 73 L N 0.387 121.702 121.223 0.153 0.000 2.438 73 L HA 0.757 5.097 4.340 0.000 0.000 0.270 73 L C -1.076 175.908 176.870 0.190 0.000 0.972 73 L CA -0.054 54.888 54.840 0.169 0.000 0.831 73 L CB 2.292 44.469 42.059 0.196 0.000 1.273 73 L HN 0.954 nan 8.230 nan 0.000 0.405 74 T N 4.684 119.306 114.554 0.114 0.000 2.807 74 T HA 0.785 5.135 4.350 0.000 0.000 0.279 74 T C -0.965 173.779 174.700 0.074 0.000 0.993 74 T CA -0.374 61.765 62.100 0.064 0.000 0.970 74 T CB 1.483 70.367 68.868 0.026 0.000 0.950 74 T HN 0.712 nan 8.240 nan 0.000 0.441 75 V N 1.380 121.329 119.914 0.058 0.000 2.932 75 V HA 0.743 4.863 4.120 0.000 0.000 0.307 75 V C -3.054 173.051 176.094 0.018 0.000 1.147 75 V CA -3.016 59.324 62.300 0.066 0.000 0.951 75 V CB 1.875 33.778 31.823 0.135 0.000 1.031 75 V HN 0.534 nan 8.190 nan 0.000 0.426 76 P HA 0.573 nan 4.420 nan 0.000 0.272 76 P C 0.089 177.408 177.300 0.031 0.000 1.223 76 P CA 0.498 63.617 63.100 0.030 0.000 0.784 76 P CB 1.298 33.011 31.700 0.022 0.000 0.923 77 G N 0.708 109.531 108.800 0.039 0.000 2.708 77 G HA2 0.599 4.559 3.960 0.000 0.000 0.289 77 G HA3 0.599 4.559 3.960 0.000 0.000 0.289 77 G C -3.089 171.830 174.900 0.032 0.000 1.416 77 G CA -1.410 43.710 45.100 0.033 0.000 0.829 77 G HN 0.234 nan 8.290 nan 0.000 0.480 78 P HA 0.244 nan 4.420 nan 0.000 0.264 78 P C -0.697 176.614 177.300 0.018 0.000 1.193 78 P CA 0.168 63.280 63.100 0.020 0.000 0.763 78 P CB 0.768 32.478 31.700 0.016 0.000 0.810 79 E N 1.464 121.671 120.200 0.012 0.000 2.166 79 E HA 0.498 4.848 4.350 0.000 0.000 0.275 79 E C -0.350 176.246 176.600 -0.007 0.000 0.941 79 E CA -0.267 56.136 56.400 0.005 0.000 0.784 79 E CB 1.743 31.443 29.700 -0.000 0.000 1.115 79 E HN 0.513 nan 8.360 nan 0.000 0.399 80 S N 1.539 117.233 115.700 -0.010 0.000 2.550 80 S HA 0.304 4.774 4.470 0.000 0.000 0.270 80 S C 0.558 175.140 174.600 -0.030 0.000 1.145 80 S CA -0.769 57.418 58.200 -0.022 0.000 0.852 80 S CB 1.606 64.796 63.200 -0.015 0.000 1.119 80 S HN 0.240 nan 8.310 nan 0.000 0.465 81 E N 0.958 121.127 120.200 -0.051 0.000 2.118 81 E HA -0.101 4.249 4.350 0.000 0.000 0.195 81 E C -0.312 176.252 176.600 -0.061 0.000 0.992 81 E CA 1.304 57.658 56.400 -0.077 0.000 0.804 81 E CB -0.520 29.112 29.700 -0.113 0.000 0.741 81 E HN 0.804 nan 8.360 nan 0.000 0.458 82 D N 0.057 120.436 120.400 -0.034 0.000 2.837 82 D HA -0.202 4.438 4.640 0.000 0.000 0.230 82 D C -0.140 176.163 176.300 0.004 0.000 1.152 82 D CA 1.342 55.341 54.000 -0.002 0.000 0.736 82 D CB -1.296 39.521 40.800 0.027 0.000 1.084 82 D HN 0.434 nan 8.370 nan 0.000 0.429 83 R N -2.324 118.146 120.500 -0.049 0.000 2.690 83 R HA 0.629 4.969 4.340 0.000 0.000 0.269 83 R C -3.222 173.022 176.300 -0.093 0.000 1.037 83 R CA -1.510 54.557 56.100 -0.055 0.000 0.877 83 R CB 0.871 31.044 30.300 -0.212 0.000 1.255 83 R HN -0.224 nan 8.270 nan 0.000 0.467 84 P HA 0.274 nan 4.420 nan 0.000 0.275 84 P C -0.736 176.495 177.300 -0.115 0.000 1.227 84 P CA -0.324 62.736 63.100 -0.066 0.000 0.781 84 P CB 0.836 32.524 31.700 -0.019 0.000 0.906 85 I N 1.864 122.370 120.570 -0.107 0.000 2.405 85 I HA 0.275 4.446 4.170 0.000 0.000 0.280 85 I C 0.604 176.673 176.117 -0.080 0.000 1.027 85 I CA -0.623 60.603 61.300 -0.123 0.000 1.161 85 I CB 1.328 39.242 38.000 -0.142 0.000 1.300 85 I HN 0.322 nan 8.210 nan 0.000 0.463 86 A N 8.363 131.145 122.820 -0.064 0.000 3.048 86 A HA 0.534 4.854 4.320 0.000 0.000 0.264 86 A C -0.116 177.450 177.584 -0.030 0.000 1.796 86 A CA 0.165 52.179 52.037 -0.038 0.000 1.445 86 A CB -0.612 18.372 19.000 -0.026 0.000 1.074 86 A HN 0.637 nan 8.150 nan 0.000 0.621 87 L N 0.271 121.478 121.223 -0.027 0.000 2.333 87 L HA 0.852 5.192 4.340 0.000 0.000 0.263 87 L C 0.101 176.987 176.870 0.026 0.000 1.014 87 L CA -0.732 54.113 54.840 0.008 0.000 0.820 87 L CB 2.290 44.353 42.059 0.007 0.000 1.352 87 L HN 0.435 nan 8.230 nan 0.000 0.421 88 A N 1.533 124.396 122.820 0.072 0.000 2.498 88 A HA 0.658 4.978 4.320 0.000 0.000 0.298 88 A C -0.756 176.922 177.584 0.158 0.000 1.075 88 A CA -0.727 51.361 52.037 0.086 0.000 0.714 88 A CB 1.627 20.652 19.000 0.041 0.000 1.299 88 A HN 0.720 nan 8.150 nan 0.000 0.407 89 R N 0.271 120.883 120.500 0.186 0.000 2.697 89 R HA 0.159 4.499 4.340 0.000 0.000 0.265 89 R C 0.827 177.137 176.300 0.016 0.000 1.009 89 R CA 1.134 57.320 56.100 0.143 0.000 1.099 89 R CB 0.276 30.640 30.300 0.107 0.000 0.965 89 R HN 0.867 nan 8.270 nan 0.000 0.428 90 T N -2.160 112.357 114.554 -0.061 0.000 3.044 90 T HA 0.425 4.775 4.350 0.000 0.000 0.260 90 T C 0.197 174.809 174.700 -0.148 0.000 1.019 90 T CA -0.095 61.958 62.100 -0.078 0.000 0.921 90 T CB 0.686 69.514 68.868 -0.066 0.000 1.053 90 T HN 0.589 nan 8.240 nan 0.000 0.533 91 A N 0.846 123.568 122.820 -0.165 0.000 2.593 91 A HA 0.723 5.043 4.320 0.000 0.000 0.290 91 A C 0.703 178.198 177.584 -0.148 0.000 1.126 91 A CA -0.238 51.632 52.037 -0.280 0.000 0.695 91 A CB 1.118 19.737 19.000 -0.635 0.000 1.290 91 A HN 0.626 nan 8.150 nan 0.000 0.414 92 V N -1.302 118.520 119.914 -0.153 0.000 3.608 92 V HA 0.315 4.435 4.120 0.000 0.000 0.269 92 V C 0.511 176.592 176.094 -0.022 0.000 1.245 92 V CA 1.203 63.462 62.300 -0.068 0.000 1.138 92 V CB -1.044 30.741 31.823 -0.064 0.000 0.841 92 V HN 1.155 nan 8.190 nan 0.000 0.451 93 S N -0.880 114.816 115.700 -0.007 0.000 2.671 93 S HA 0.573 5.043 4.470 0.000 0.000 0.299 93 S C -0.458 174.253 174.600 0.185 0.000 1.116 93 S CA -0.802 57.450 58.200 0.085 0.000 0.912 93 S CB 1.647 64.909 63.200 0.103 0.000 1.130 93 S HN 0.373 nan 8.310 nan 0.000 0.501 94 E N -0.108 120.185 120.200 0.156 0.000 2.418 94 E HA 0.374 4.724 4.350 0.000 0.000 0.261 94 E C 1.009 177.702 176.600 0.155 0.000 1.070 94 E CA 1.078 57.564 56.400 0.144 0.000 0.931 94 E CB 0.442 30.190 29.700 0.081 0.000 0.954 94 E HN 1.225 nan 8.360 nan 0.000 0.439 95 G N 1.623 110.470 108.800 0.078 0.000 2.159 95 G HA2 -0.238 3.723 3.960 0.000 0.000 0.227 95 G HA3 -0.238 3.723 3.960 0.000 0.000 0.227 95 G C -0.221 174.489 174.900 -0.316 0.000 0.986 95 G CA -0.330 44.702 45.100 -0.113 0.000 0.651 95 G HN 0.338 nan 8.290 nan 0.000 0.523 96 F N 0.910 120.795 119.950 -0.108 0.000 2.509 96 F HA 0.686 5.213 4.527 0.000 0.000 0.334 96 F C -1.653 173.941 175.800 -0.343 0.000 1.060 96 F CA -2.387 55.511 58.000 -0.170 0.000 0.997 96 F CB 1.095 40.005 39.000 -0.150 0.000 1.271 96 F HN -0.163 nan 8.300 nan 0.000 0.488 97 P HA 0.189 nan 4.420 nan 0.000 0.274 97 P C -1.583 175.460 177.300 -0.429 0.000 1.246 97 P CA -0.205 62.786 63.100 -0.181 0.000 0.795 97 P CB 0.332 32.020 31.700 -0.019 0.000 1.006 98 H N -0.627 118.475 119.070 0.053 0.000 2.551 98 H HA 0.576 5.132 4.556 -0.000 0.000 0.321 98 H C -0.103 175.243 175.328 0.030 0.000 1.028 98 H CA -0.723 55.346 56.048 0.035 0.000 1.215 98 H CB 0.861 30.634 29.762 0.018 0.000 1.414 98 H HN 0.400 nan 8.280 nan 0.000 0.480 99 A N 4.954 127.830 122.820 0.093 0.000 2.450 99 A HA 0.307 4.628 4.320 0.000 0.000 0.255 99 A C -2.289 175.326 177.584 0.052 0.000 1.096 99 A CA -1.424 50.649 52.037 0.061 0.000 0.778 99 A CB -0.138 18.881 19.000 0.032 0.000 1.031 99 A HN 0.468 nan 8.150 nan 0.000 0.494 100 P HA 0.026 nan 4.420 nan 0.000 0.264 100 P C 1.006 178.295 177.300 -0.018 0.000 1.183 100 P CA 0.636 63.727 63.100 -0.015 0.000 0.763 100 P CB 0.615 32.268 31.700 -0.078 0.000 0.807 101 T N -0.412 114.131 114.554 -0.019 0.000 3.051 101 T HA 0.248 4.598 4.350 0.000 0.000 0.255 101 T C 1.044 175.731 174.700 -0.022 0.000 1.085 101 T CA 0.699 62.791 62.100 -0.014 0.000 1.109 101 T CB -0.123 68.740 68.868 -0.009 0.000 0.921 101 T HN 0.427 nan 8.240 nan 0.000 0.488 102 G N 0.599 109.379 108.800 -0.034 0.000 3.356 102 G HA2 0.419 4.379 3.960 0.000 0.000 0.178 102 G HA3 0.419 4.379 3.960 0.000 0.000 0.178 102 G C -1.456 173.402 174.900 -0.070 0.000 1.130 102 G CA -0.316 44.761 45.100 -0.038 0.000 0.800 102 G HN 0.245 nan 8.290 nan 0.000 0.669 103 D N 1.228 121.586 120.400 -0.069 0.000 2.347 103 D HA 0.307 4.947 4.640 0.000 0.000 0.235 103 D C -1.284 174.921 176.300 -0.159 0.000 1.149 103 D CA -1.995 51.939 54.000 -0.111 0.000 0.850 103 D CB 2.018 42.786 40.800 -0.053 0.000 1.061 103 D HN -0.061 nan 8.370 nan 0.000 0.487 104 P HA -0.119 nan 4.420 nan 0.000 0.223 104 P C 1.684 178.838 177.300 -0.243 0.000 1.151 104 P CA 0.725 63.599 63.100 -0.376 0.000 0.787 104 P CB 0.284 31.491 31.700 -0.822 0.000 0.788 105 M N 0.130 119.585 119.600 -0.242 0.000 2.077 105 M HA -0.099 4.381 4.480 0.000 0.000 0.261 105 M C 2.057 178.454 176.300 0.161 0.000 1.070 105 M CA 1.734 56.992 55.300 -0.070 0.000 1.125 105 M CB -1.286 31.212 32.600 -0.171 0.000 1.339 105 M HN 0.014 nan 8.290 nan 0.000 0.409 106 K N 0.315 120.794 120.400 0.131 0.000 2.057 106 K HA -0.163 4.157 4.320 0.000 0.000 0.207 106 K C 1.412 178.103 176.600 0.152 0.000 1.049 106 K CA 1.364 57.742 56.287 0.152 0.000 0.931 106 K CB -0.289 32.261 32.500 0.083 0.000 0.714 106 K HN 0.320 nan 8.250 nan 0.000 0.440 107 D N -0.547 119.908 120.400 0.093 0.000 2.317 107 D HA 0.005 4.645 4.640 0.000 0.000 0.211 107 D C 0.807 177.189 176.300 0.135 0.000 0.966 107 D CA 0.814 54.871 54.000 0.095 0.000 0.876 107 D CB 0.132 40.940 40.800 0.013 0.000 0.927 107 D HN 0.395 nan 8.370 nan 0.000 0.519 108 G N 0.796 109.698 108.800 0.170 0.000 2.289 108 G HA2 -0.161 3.799 3.960 0.000 0.000 0.280 108 G HA3 -0.161 3.799 3.960 0.000 0.000 0.280 108 G C 0.344 175.225 174.900 -0.031 0.000 1.089 108 G CA 0.508 45.729 45.100 0.201 0.000 0.939 108 G HN 0.444 nan 8.290 nan 0.000 0.499 109 V N -3.183 116.729 119.914 -0.003 0.000 3.181 109 V HA 1.026 5.146 4.120 0.000 0.000 0.314 109 V C 1.595 177.741 176.094 0.087 0.000 1.173 109 V CA 0.199 62.488 62.300 -0.017 0.000 1.052 109 V CB 1.266 33.069 31.823 -0.033 0.000 1.123 109 V HN 2.298 nan 8.190 nan 0.000 0.454 110 G N 1.045 109.897 108.800 0.087 0.000 2.582 110 G HA2 -0.206 3.754 3.960 0.000 0.000 0.288 110 G HA3 -0.206 3.754 3.960 0.000 0.000 0.288 110 G C -1.002 173.957 174.900 0.099 0.000 1.247 110 G CA 0.413 45.596 45.100 0.138 0.000 0.972 110 G HN 0.988 nan 8.290 nan 0.000 0.557 111 P HA 0.156 nan 4.420 nan 0.000 0.230 111 P C 1.239 178.578 177.300 0.064 0.000 1.158 111 P CA 1.887 64.992 63.100 0.008 0.000 0.769 111 P CB -0.141 31.494 31.700 -0.110 0.000 0.807 112 A N -0.382 122.536 122.820 0.164 0.000 2.278 112 A HA 0.181 4.501 4.320 0.000 0.000 0.212 112 A C 1.039 178.725 177.584 0.169 0.000 1.213 112 A CA -0.022 52.108 52.037 0.155 0.000 0.840 112 A CB -0.737 18.360 19.000 0.161 0.000 0.866 112 A HN 0.108 nan 8.150 nan 0.000 0.489 113 S N 1.420 117.181 115.700 0.102 0.000 2.572 113 S HA 0.328 4.798 4.470 0.000 0.000 0.279 113 S C -0.101 174.581 174.600 0.138 0.000 1.341 113 S CA -0.079 58.138 58.200 0.029 0.000 1.043 113 S CB 0.158 63.330 63.200 -0.046 0.000 0.887 113 S HN 0.653 nan 8.310 nan 0.000 0.516 114 W N 0.372 121.688 121.300 0.028 0.000 2.882 114 W HA 0.749 5.409 4.660 -0.000 0.000 0.345 114 W C -1.780 174.745 176.519 0.010 0.000 1.125 114 W CA -1.113 56.245 57.345 0.021 0.000 1.167 114 W CB 0.271 29.746 29.460 0.024 0.000 1.431 114 W HN 0.245 nan 8.180 nan 0.000 0.543 115 V N 2.086 122.182 119.914 0.304 0.000 2.667 115 V HA 0.491 4.611 4.120 0.000 0.000 0.308 115 V C 0.534 176.853 176.094 0.374 0.000 1.048 115 V CA -0.833 61.566 62.300 0.164 0.000 0.928 115 V CB 1.382 33.261 31.823 0.094 0.000 1.004 115 V HN 0.714 nan 8.190 nan 0.000 0.444 116 A N 5.282 128.260 122.820 0.264 0.000 3.026 116 A HA 0.304 4.624 4.320 0.000 0.000 0.272 116 A C 0.699 178.387 177.584 0.173 0.000 1.782 116 A CA -0.096 52.136 52.037 0.325 0.000 1.451 116 A CB -0.703 18.436 19.000 0.233 0.000 1.081 116 A HN 0.807 nan 8.150 nan 0.000 0.611 117 R N 0.055 120.649 120.500 0.157 0.000 2.649 117 R HA 0.301 4.641 4.340 0.000 0.000 0.270 117 R C 0.485 176.824 176.300 0.065 0.000 1.105 117 R CA -0.813 55.340 56.100 0.088 0.000 1.193 117 R CB 0.450 30.795 30.300 0.075 0.000 1.120 117 R HN 0.618 nan 8.270 nan 0.000 0.561 118 R N 0.955 121.481 120.500 0.044 0.000 2.583 118 R HA -0.125 4.215 4.340 0.000 0.000 0.274 118 R C -0.128 176.183 176.300 0.017 0.000 0.998 118 R CA 0.535 56.654 56.100 0.031 0.000 1.081 118 R CB 0.119 30.435 30.300 0.027 0.000 0.940 118 R HN 0.455 nan 8.270 nan 0.000 0.413 119 D N 4.266 124.671 120.400 0.008 0.000 3.038 119 D HA 0.157 4.797 4.640 0.000 0.000 0.243 119 D C -0.778 175.517 176.300 -0.008 0.000 1.245 119 D CA 0.153 54.146 54.000 -0.012 0.000 0.871 119 D CB -0.294 40.493 40.800 -0.020 0.000 1.089 119 D HN 0.326 nan 8.370 nan 0.000 0.464 120 L N 0.359 121.583 121.223 0.002 0.000 2.333 120 L HA 0.547 4.887 4.340 0.000 0.000 0.263 120 L C -2.282 174.594 176.870 0.011 0.000 1.014 120 L CA -2.443 52.401 54.840 0.006 0.000 0.820 120 L CB 2.354 44.421 42.059 0.013 0.000 1.352 120 L HN -0.143 nan 8.230 nan 0.000 0.421 121 P HA 0.072 nan 4.420 nan 0.000 0.275 121 P C -0.867 176.452 177.300 0.032 0.000 1.227 121 P CA -0.330 62.787 63.100 0.029 0.000 0.781 121 P CB 0.561 32.281 31.700 0.033 0.000 0.906 122 E N 2.259 122.485 120.200 0.044 0.000 2.413 122 E HA 0.137 4.487 4.350 0.000 0.000 0.263 122 E C -0.801 175.822 176.600 0.038 0.000 1.015 122 E CA -0.122 56.305 56.400 0.046 0.000 0.916 122 E CB 0.211 29.943 29.700 0.054 0.000 0.947 122 E HN 0.352 nan 8.360 nan 0.000 0.440 123 L N 3.419 124.661 121.223 0.032 0.000 2.342 123 L HA 0.319 4.659 4.340 0.000 0.000 0.271 123 L C -0.092 176.795 176.870 0.029 0.000 1.008 123 L CA -1.192 53.641 54.840 -0.011 0.000 0.818 123 L CB 1.655 43.645 42.059 -0.114 0.000 1.296 123 L HN 0.709 nan 8.230 nan 0.000 0.427 124 D N 0.644 121.059 120.400 0.026 0.000 2.447 124 D HA 0.125 4.765 4.640 0.000 0.000 0.265 124 D C 1.240 177.594 176.300 0.090 0.000 1.250 124 D CA -0.251 53.791 54.000 0.070 0.000 1.046 124 D CB 0.685 41.550 40.800 0.108 0.000 1.095 124 D HN 0.557 nan 8.370 nan 0.000 0.555 125 G N -2.012 106.818 108.800 0.051 0.000 2.559 125 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 125 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 125 G C 0.883 175.754 174.900 -0.048 0.000 1.126 125 G CA 0.581 45.681 45.100 -0.001 0.000 0.778 125 G HN 0.641 nan 8.290 nan 0.000 0.543 126 H N -1.183 117.945 119.070 0.097 0.000 2.586 126 H HA 0.342 4.898 4.556 0.000 0.000 0.273 126 H C 1.943 177.110 175.328 -0.269 0.000 0.997 126 H CA 0.180 56.237 56.048 0.015 0.000 1.177 126 H CB 0.698 30.535 29.762 0.124 0.000 1.471 126 H HN 0.331 nan 8.280 nan 0.000 0.538 127 G N 0.753 109.321 108.800 -0.387 0.000 2.143 127 G HA2 -0.270 3.691 3.960 0.000 0.000 0.249 127 G HA3 -0.270 3.691 3.960 0.000 0.000 0.249 127 G C -0.187 174.403 174.900 -0.516 0.000 0.981 127 G CA -0.149 44.447 45.100 -0.840 0.000 0.665 127 G HN 0.446 nan 8.290 nan 0.000 0.528 128 H N 0.190 119.194 119.070 -0.110 0.000 2.488 128 H HA 0.320 4.876 4.556 0.000 0.000 0.347 128 H C 0.598 175.888 175.328 -0.064 0.000 1.174 128 H CA -0.748 55.261 56.048 -0.064 0.000 1.307 128 H CB 0.574 30.326 29.762 -0.017 0.000 1.517 128 H HN 0.104 nan 8.280 nan 0.000 0.554 129 N N 1.753 120.503 118.700 0.083 0.000 2.365 129 N HA -0.098 4.642 4.740 0.000 0.000 0.265 129 N C 1.335 176.866 175.510 0.036 0.000 1.288 129 N CA 0.329 53.401 53.050 0.036 0.000 0.869 129 N CB 0.750 39.246 38.487 0.016 0.000 1.071 129 N HN 0.596 nan 8.380 nan 0.000 0.480 130 K N 2.730 123.153 120.400 0.039 0.000 2.057 130 K HA 0.003 4.323 4.320 0.000 0.000 0.207 130 K C 0.076 176.689 176.600 0.022 0.000 1.049 130 K CA 1.026 57.337 56.287 0.039 0.000 0.931 130 K CB 0.175 32.707 32.500 0.053 0.000 0.714 130 K HN 0.533 nan 8.250 nan 0.000 0.440 131 I N 1.854 122.459 120.570 0.058 0.000 2.378 131 I HA 0.240 4.410 4.170 0.000 0.000 0.291 131 I C -0.802 175.336 176.117 0.034 0.000 0.992 131 I CA -0.756 60.606 61.300 0.103 0.000 1.154 131 I CB 1.880 40.036 38.000 0.260 0.000 1.315 131 I HN 0.026 nan 8.210 nan 0.000 0.448 132 K N 6.778 127.097 120.400 -0.135 0.000 2.477 132 K HA 0.514 4.834 4.320 0.000 0.000 0.255 132 K C -2.768 173.401 176.600 -0.718 0.000 0.952 132 K CA -1.868 54.161 56.287 -0.430 0.000 0.826 132 K CB 2.363 34.650 32.500 -0.354 0.000 1.331 132 K HN 0.198 nan 8.250 nan 0.000 0.437 133 P HA -0.005 nan 4.420 nan 0.000 0.268 133 P C 0.349 177.346 177.300 -0.504 0.000 1.205 133 P CA 0.079 62.448 63.100 -1.219 0.000 0.771 133 P CB 0.658 31.660 31.700 -1.162 0.000 0.858 134 M N 3.283 122.717 119.600 -0.275 0.000 2.149 134 M HA -0.218 4.262 4.480 0.000 0.000 0.261 134 M C 2.057 178.307 176.300 -0.083 0.000 1.064 134 M CA 2.047 57.272 55.300 -0.124 0.000 1.102 134 M CB -0.353 32.244 32.600 -0.004 0.000 1.369 134 M HN 0.332 nan 8.290 nan 0.000 0.408 135 K N -0.154 120.187 120.400 -0.098 0.000 2.160 135 K HA -0.150 4.170 4.320 0.000 0.000 0.206 135 K C 1.298 177.848 176.600 -0.083 0.000 1.047 135 K CA 1.745 57.993 56.287 -0.066 0.000 0.930 135 K CB -0.476 31.988 32.500 -0.060 0.000 0.720 135 K HN 0.363 nan 8.250 nan 0.000 0.450 136 A N 0.575 123.304 122.820 -0.151 0.000 2.345 136 A HA 0.436 4.757 4.320 0.000 0.000 0.225 136 A C 0.662 178.172 177.584 -0.123 0.000 1.243 136 A CA 0.086 52.037 52.037 -0.142 0.000 0.875 136 A CB 0.140 19.020 19.000 -0.200 0.000 0.929 136 A HN 0.403 nan 8.150 nan 0.000 0.502 137 A N 0.700 123.462 122.820 -0.097 0.000 2.316 137 A HA 0.680 5.000 4.320 0.000 0.000 0.324 137 A C 0.401 178.080 177.584 0.158 0.000 1.375 137 A CA 0.092 52.107 52.037 -0.037 0.000 0.882 137 A CB -0.148 18.711 19.000 -0.234 0.000 1.152 137 A HN 0.958 nan 8.150 nan 0.000 0.512 138 A N 2.072 124.967 122.820 0.125 0.000 2.450 138 A HA 0.556 4.876 4.320 0.000 0.000 0.255 138 A C 0.768 178.451 177.584 0.166 0.000 1.096 138 A CA 0.309 52.416 52.037 0.117 0.000 0.778 138 A CB 0.196 19.220 19.000 0.040 0.000 1.031 138 A HN 1.528 nan 8.150 nan 0.000 0.494 139 G N 2.138 110.984 108.800 0.077 0.000 3.102 139 G HA2 0.514 4.474 3.960 0.000 0.000 0.345 139 G HA3 0.514 4.474 3.960 0.000 0.000 0.345 139 G C -0.648 174.313 174.900 0.102 0.000 1.200 139 G CA -0.301 44.856 45.100 0.096 0.000 1.163 139 G HN 0.460 nan 8.290 nan 0.000 0.465 140 F N 3.199 123.187 119.950 0.064 0.000 2.384 140 F HA 0.495 5.022 4.527 0.000 0.000 0.338 140 F C 1.098 176.943 175.800 0.076 0.000 1.103 140 F CA 0.084 58.091 58.000 0.012 0.000 1.157 140 F CB 1.170 40.147 39.000 -0.039 0.000 1.167 140 F HN 0.559 nan 8.300 nan 0.000 0.529 141 H N -0.232 118.909 119.070 0.117 0.000 3.042 141 H HA 0.379 4.935 4.556 0.000 0.000 0.346 141 H C -1.445 173.929 175.328 0.078 0.000 1.294 141 H CA -1.191 54.904 56.048 0.077 0.000 1.141 141 H CB 0.297 30.072 29.762 0.023 0.000 1.872 141 H HN 0.268 nan 8.280 nan 0.000 0.541 142 V N 2.538 122.517 119.914 0.108 0.000 2.493 142 V HA -0.033 4.087 4.120 0.000 0.000 0.292 142 V C 1.349 177.513 176.094 0.117 0.000 1.016 142 V CA 1.128 63.470 62.300 0.069 0.000 1.097 142 V CB 0.672 32.549 31.823 0.089 0.000 0.947 142 V HN 0.901 nan 8.190 nan 0.000 0.479 143 S N 2.559 118.274 115.700 0.025 0.000 2.523 143 S HA 0.663 5.133 4.470 0.000 0.000 0.217 143 S C 0.384 175.017 174.600 0.055 0.000 0.996 143 S CA 0.274 58.514 58.200 0.066 0.000 0.921 143 S CB 0.615 63.798 63.200 -0.028 0.000 0.829 143 S HN 1.386 nan 8.310 nan 0.000 0.495 144 A N -0.246 122.599 122.820 0.041 0.000 2.590 144 A HA 0.707 5.027 4.320 0.000 0.000 0.296 144 A C 0.149 177.752 177.584 0.032 0.000 1.050 144 A CA -0.150 51.908 52.037 0.034 0.000 0.697 144 A CB 0.314 19.329 19.000 0.025 0.000 1.277 144 A HN 1.786 nan 8.150 nan 0.000 0.411 145 G N 0.282 109.100 108.800 0.030 0.000 2.712 145 G HA2 0.371 4.331 3.960 0.000 0.000 0.683 145 G HA3 0.371 4.331 3.960 0.000 0.000 0.683 145 G C -0.420 174.499 174.900 0.033 0.000 1.320 145 G CA -0.051 45.066 45.100 0.029 0.000 0.847 145 G HN 1.942 nan 8.290 nan 0.000 0.553 146 K N 0.686 121.106 120.400 0.032 0.000 2.402 146 K HA 0.242 4.562 4.320 0.000 0.000 0.285 146 K C 0.715 177.340 176.600 0.042 0.000 1.054 146 K CA -0.257 56.051 56.287 0.035 0.000 1.001 146 K CB 0.253 32.772 32.500 0.032 0.000 0.946 146 K HN 0.626 nan 8.250 nan 0.000 0.473 147 N N 6.659 125.386 118.700 0.045 0.000 2.417 147 N HA -0.021 4.719 4.740 0.000 0.000 0.272 147 N C -1.793 173.748 175.510 0.051 0.000 1.304 147 N CA -1.417 51.664 53.050 0.052 0.000 0.906 147 N CB 0.825 39.345 38.487 0.054 0.000 1.135 147 N HN 0.482 nan 8.380 nan 0.000 0.483 148 P HA 0.008 nan 4.420 nan 0.000 0.231 148 P C 0.424 177.760 177.300 0.060 0.000 1.168 148 P CA 0.427 63.562 63.100 0.059 0.000 0.779 148 P CB 0.325 32.065 31.700 0.067 0.000 0.844 149 I N 0.563 121.171 120.570 0.063 0.000 2.587 149 I HA 0.148 4.318 4.170 0.000 0.000 0.284 149 I C 1.606 177.752 176.117 0.049 0.000 1.134 149 I CA 1.296 62.633 61.300 0.063 0.000 1.410 149 I CB -0.352 37.688 38.000 0.066 0.000 1.392 149 I HN 0.168 nan 8.210 nan 0.000 0.545 150 G N 5.130 113.956 108.800 0.044 0.000 2.218 150 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 150 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 150 G C 0.203 175.120 174.900 0.028 0.000 0.994 150 G CA -0.670 44.450 45.100 0.033 0.000 0.637 150 G HN 0.431 nan 8.290 nan 0.000 0.505 151 L N 3.014 124.256 121.223 0.033 0.000 2.426 151 L HA 0.347 4.687 4.340 0.000 0.000 0.271 151 L C -1.299 175.582 176.870 0.018 0.000 1.169 151 L CA -1.714 53.142 54.840 0.028 0.000 0.836 151 L CB 0.484 42.565 42.059 0.037 0.000 1.112 151 L HN 0.039 nan 8.230 nan 0.000 0.465 152 P HA 0.085 nan 4.420 nan 0.000 0.272 152 P C -0.876 176.418 177.300 -0.011 0.000 1.223 152 P CA -0.194 62.899 63.100 -0.010 0.000 0.784 152 P CB 1.111 32.805 31.700 -0.010 0.000 0.923 153 V N 3.534 123.414 119.914 -0.056 0.000 2.448 153 V HA 0.454 4.574 4.120 0.000 0.000 0.295 153 V C 0.567 176.577 176.094 -0.139 0.000 1.025 153 V CA -0.574 61.684 62.300 -0.070 0.000 0.859 153 V CB 1.404 33.174 31.823 -0.089 0.000 0.988 153 V HN 0.529 nan 8.190 nan 0.000 0.431 154 R N 2.258 122.719 120.500 -0.065 0.000 2.562 154 R HA 0.723 5.063 4.340 0.000 0.000 0.298 154 R C 0.120 176.349 176.300 -0.119 0.000 0.961 154 R CA -0.288 55.780 56.100 -0.054 0.000 0.881 154 R CB 1.991 32.358 30.300 0.113 0.000 1.159 154 R HN 0.895 nan 8.270 nan 0.000 0.450 155 G N 0.370 109.124 108.800 -0.076 0.000 2.552 155 G HA2 0.199 4.159 3.960 0.000 0.000 0.318 155 G HA3 0.199 4.159 3.960 0.000 0.000 0.318 155 G C 0.832 175.713 174.900 -0.033 0.000 1.240 155 G CA -0.483 44.620 45.100 0.005 0.000 1.002 155 G HN 0.934 nan 8.290 nan 0.000 0.493 156 C N -0.754 118.550 119.300 0.006 0.000 2.466 156 C HA 0.063 4.523 4.460 0.000 0.000 0.283 156 C C 1.532 176.586 174.990 0.106 0.000 1.472 156 C CA 0.622 59.690 59.018 0.082 0.000 1.765 156 C CB -1.019 26.762 27.740 0.069 0.000 1.724 156 C HN 0.637 nan 8.230 nan 0.000 0.560 157 D N 0.901 121.353 120.400 0.086 0.000 2.328 157 D HA 0.008 4.648 4.640 0.000 0.000 0.226 157 D C 1.228 177.572 176.300 0.074 0.000 1.066 157 D CA -0.055 53.988 54.000 0.073 0.000 0.861 157 D CB -0.748 40.088 40.800 0.061 0.000 0.912 157 D HN 0.663 nan 8.370 nan 0.000 0.521 158 L N -1.208 120.081 121.223 0.109 0.000 4.367 158 L HA -0.216 4.124 4.340 0.000 0.000 0.424 158 L C -0.221 176.684 176.870 0.058 0.000 1.152 158 L CA 0.888 55.792 54.840 0.108 0.000 0.974 158 L CB -1.526 40.581 42.059 0.081 0.000 2.012 158 L HN 0.133 nan 8.230 nan 0.000 0.922 159 E N 0.674 120.894 120.200 0.034 0.000 2.248 159 E HA 0.486 4.836 4.350 0.000 0.000 0.272 159 E C 0.312 176.886 176.600 -0.043 0.000 1.008 159 E CA -0.844 55.556 56.400 -0.000 0.000 0.856 159 E CB 1.727 31.426 29.700 -0.002 0.000 1.120 159 E HN -0.015 nan 8.360 nan 0.000 0.397 160 I N 1.821 122.355 120.570 -0.060 0.000 2.416 160 I HA 0.059 4.229 4.170 0.000 0.000 0.288 160 I C 1.131 177.134 176.117 -0.189 0.000 1.051 160 I CA 0.111 61.345 61.300 -0.110 0.000 1.375 160 I CB 0.526 38.483 38.000 -0.072 0.000 1.407 160 I HN 0.563 nan 8.210 nan 0.000 0.516 161 A N 4.833 127.435 122.820 -0.362 0.000 2.063 161 A HA 0.584 4.904 4.320 0.000 0.000 0.211 161 A C 1.052 178.406 177.584 -0.384 0.000 1.177 161 A CA 0.918 52.632 52.037 -0.538 0.000 0.759 161 A CB 0.155 18.294 19.000 -1.435 0.000 0.857 161 A HN 0.858 nan 8.150 nan 0.000 0.468 162 G N -0.661 107.962 108.800 -0.296 0.000 2.392 162 G HA2 0.452 4.412 3.960 0.000 0.000 0.260 162 G HA3 0.452 4.412 3.960 0.000 0.000 0.260 162 G C -1.567 173.274 174.900 -0.098 0.000 1.226 162 G CA -0.117 44.890 45.100 -0.156 0.000 0.913 162 G HN 0.673 nan 8.290 nan 0.000 0.483 163 K N -0.895 119.479 120.400 -0.044 0.000 2.527 163 K HA 0.717 5.037 4.320 0.000 0.000 0.260 163 K C -1.252 175.361 176.600 0.022 0.000 0.937 163 K CA -0.900 55.380 56.287 -0.010 0.000 0.826 163 K CB 2.531 35.029 32.500 -0.004 0.000 1.359 163 K HN 0.422 nan 8.250 nan 0.000 0.434 164 V N 2.547 122.483 119.914 0.038 0.000 2.488 164 V HA 0.073 4.193 4.120 0.000 0.000 0.277 164 V C 0.943 177.077 176.094 0.067 0.000 1.046 164 V CA -0.220 62.119 62.300 0.065 0.000 0.986 164 V CB 1.008 32.875 31.823 0.073 0.000 0.989 164 V HN 0.775 nan 8.190 nan 0.000 0.475 165 V N -0.363 119.604 119.914 0.087 0.000 3.548 165 V HA 0.541 4.661 4.120 0.000 0.000 0.279 165 V C 0.127 176.284 176.094 0.106 0.000 1.446 165 V CA 0.359 62.709 62.300 0.083 0.000 1.023 165 V CB 0.682 32.549 31.823 0.074 0.000 0.820 165 V HN 0.788 nan 8.190 nan 0.000 0.438 166 D N -1.010 119.478 120.400 0.147 0.000 2.769 166 D HA 0.519 5.159 4.640 0.000 0.000 0.309 166 D C -1.696 174.740 176.300 0.227 0.000 1.315 166 D CA -0.359 53.740 54.000 0.164 0.000 0.780 166 D CB 2.011 42.905 40.800 0.156 0.000 1.312 166 D HN 0.141 nan 8.370 nan 0.000 0.437 167 I N 0.758 121.456 120.570 0.214 0.000 2.569 167 I HA 0.438 4.608 4.170 0.000 0.000 0.296 167 I C -0.836 175.474 176.117 0.321 0.000 1.028 167 I CA -0.733 60.725 61.300 0.263 0.000 1.082 167 I CB 1.806 39.897 38.000 0.153 0.000 1.264 167 I HN 0.202 nan 8.210 nan 0.000 0.429 168 W N 6.046 127.400 121.300 0.091 0.000 2.433 168 W HA 0.607 5.267 4.660 -0.000 0.000 0.315 168 W C -0.375 176.178 176.519 0.057 0.000 1.087 168 W CA -0.779 56.615 57.345 0.081 0.000 1.205 168 W CB 1.540 31.097 29.460 0.161 0.000 1.288 168 W HN 0.157 nan 8.180 nan 0.000 0.504 169 V N 0.322 120.292 119.914 0.093 0.000 2.864 169 V HA 0.513 4.633 4.120 0.000 0.000 0.314 169 V C -0.536 175.513 176.094 -0.075 0.000 1.073 169 V CA -1.025 61.258 62.300 -0.029 0.000 0.956 169 V CB 2.114 33.808 31.823 -0.214 0.000 1.023 169 V HN 0.476 nan 8.190 nan 0.000 0.435 170 D N 2.835 123.204 120.400 -0.052 0.000 2.339 170 D HA 0.245 4.885 4.640 0.000 0.000 0.241 170 D C 0.975 177.197 176.300 -0.130 0.000 1.183 170 D CA -0.320 53.653 54.000 -0.045 0.000 0.859 170 D CB 1.364 42.170 40.800 0.009 0.000 1.067 170 D HN 0.454 nan 8.370 nan 0.000 0.484 171 I N 6.455 126.910 120.570 -0.191 0.000 2.133 171 I HA -0.143 4.027 4.170 0.000 0.000 0.238 171 I C -0.554 175.608 176.117 0.074 0.000 1.074 171 I CA 0.711 61.869 61.300 -0.236 0.000 1.342 171 I CB -2.431 35.462 38.000 -0.179 0.000 1.053 171 I HN 0.453 nan 8.210 nan 0.000 0.404 172 P HA -0.140 nan 4.420 nan 0.000 0.220 172 P C 1.065 178.427 177.300 0.103 0.000 1.148 172 P CA 1.483 64.649 63.100 0.110 0.000 0.803 172 P CB -0.055 31.695 31.700 0.084 0.000 0.782 173 E N -0.891 119.359 120.200 0.083 0.000 2.498 173 E HA 0.060 4.410 4.350 0.000 0.000 0.203 173 E C -0.132 176.526 176.600 0.096 0.000 1.013 173 E CA -0.159 56.284 56.400 0.072 0.000 0.927 173 E CB 0.044 29.770 29.700 0.044 0.000 1.012 173 E HN 0.241 nan 8.360 nan 0.000 0.482 174 Q N 0.395 120.290 119.800 0.157 0.000 2.453 174 Q HA -0.205 4.135 4.340 0.000 0.000 0.350 174 Q C -0.320 175.763 176.000 0.137 0.000 1.447 174 Q CA 0.883 56.841 55.803 0.257 0.000 0.968 174 Q CB -1.835 27.044 28.738 0.236 0.000 1.175 174 Q HN 0.415 nan 8.270 nan 0.000 0.354 175 M N -2.395 117.253 119.600 0.080 0.000 2.520 175 M HA 0.779 5.260 4.480 0.000 0.000 0.283 175 M C -1.311 175.006 176.300 0.029 0.000 1.237 175 M CA -0.626 54.701 55.300 0.046 0.000 0.885 175 M CB 2.013 34.627 32.600 0.024 0.000 1.727 175 M HN 0.112 nan 8.290 nan 0.000 0.468 176 A N 2.721 125.558 122.820 0.028 0.000 2.409 176 A HA 0.533 4.853 4.320 0.000 0.000 0.267 176 A C 0.343 177.918 177.584 -0.014 0.000 1.127 176 A CA -0.524 51.533 52.037 0.034 0.000 0.795 176 A CB 0.266 19.290 19.000 0.041 0.000 1.061 176 A HN 0.992 nan 8.150 nan 0.000 0.502 177 R N 1.225 121.723 120.500 -0.003 0.000 2.194 177 R HA 0.252 4.592 4.340 0.000 0.000 0.194 177 R C -0.808 175.183 176.300 -0.515 0.000 0.985 177 R CA 0.783 56.748 56.100 -0.224 0.000 1.104 177 R CB 0.300 30.532 30.300 -0.113 0.000 1.092 177 R HN 0.689 nan 8.270 nan 0.000 0.555 178 F N 0.438 120.430 119.950 0.071 0.000 2.588 178 F HA 0.452 4.979 4.527 0.000 0.000 0.314 178 F C -0.198 175.637 175.800 0.057 0.000 1.069 178 F CA -0.925 57.078 58.000 0.005 0.000 0.931 178 F CB 1.558 40.467 39.000 -0.152 0.000 1.260 178 F HN -0.291 nan 8.300 nan 0.000 0.465 179 L N 1.658 123.009 121.223 0.214 0.000 2.292 179 L HA 0.387 4.727 4.340 0.000 0.000 0.284 179 L C -0.096 176.851 176.870 0.128 0.000 1.065 179 L CA -0.513 54.436 54.840 0.182 0.000 0.806 179 L CB 1.488 43.628 42.059 0.135 0.000 1.175 179 L HN 0.647 nan 8.230 nan 0.000 0.431 180 E N 2.702 122.997 120.200 0.158 0.000 2.200 180 E HA 0.395 4.745 4.350 0.000 0.000 0.283 180 E C -1.435 175.225 176.600 0.101 0.000 1.015 180 E CA -0.562 55.891 56.400 0.089 0.000 0.819 180 E CB 1.400 31.256 29.700 0.259 0.000 1.081 180 E HN 0.307 nan 8.360 nan 0.000 0.397 181 V N 4.808 124.764 119.914 0.070 0.000 2.448 181 V HA 0.216 4.336 4.120 0.000 0.000 0.295 181 V C -0.208 175.920 176.094 0.057 0.000 1.025 181 V CA -0.788 61.559 62.300 0.080 0.000 0.859 181 V CB 1.525 33.428 31.823 0.134 0.000 0.988 181 V HN 0.754 nan 8.190 nan 0.000 0.431 182 E N 4.769 124.992 120.200 0.039 0.000 2.227 182 E HA 0.535 4.885 4.350 0.000 0.000 0.282 182 E C -0.918 175.685 176.600 0.004 0.000 1.015 182 E CA -0.496 55.918 56.400 0.024 0.000 0.823 182 E CB 1.025 30.739 29.700 0.024 0.000 1.081 182 E HN 0.594 nan 8.360 nan 0.000 0.396 183 L N 3.918 125.145 121.223 0.007 0.000 2.472 183 L HA 0.250 4.590 4.340 0.000 0.000 0.256 183 L C 1.796 178.659 176.870 -0.013 0.000 1.111 183 L CA -0.621 54.215 54.840 -0.006 0.000 0.800 183 L CB 0.391 42.461 42.059 0.018 0.000 1.286 183 L HN 0.661 nan 8.230 nan 0.000 0.479 184 K N 0.641 121.030 120.400 -0.019 0.000 2.152 184 K HA -0.193 4.127 4.320 0.000 0.000 0.206 184 K C 1.217 177.812 176.600 -0.008 0.000 1.048 184 K CA 1.912 58.189 56.287 -0.016 0.000 0.933 184 K CB -0.025 32.464 32.500 -0.017 0.000 0.721 184 K HN 0.796 nan 8.250 nan 0.000 0.447 185 D N -1.461 118.937 120.400 -0.004 0.000 2.349 185 D HA -0.011 4.630 4.640 0.000 0.000 0.224 185 D C 1.118 177.417 176.300 -0.002 0.000 1.029 185 D CA 1.013 55.012 54.000 -0.002 0.000 0.879 185 D CB 0.221 41.020 40.800 -0.002 0.000 0.906 185 D HN 0.409 nan 8.370 nan 0.000 0.528 186 G N 0.153 108.952 108.800 -0.001 0.000 2.195 186 G HA2 -0.280 3.680 3.960 0.000 0.000 0.246 186 G HA3 -0.280 3.680 3.960 0.000 0.000 0.246 186 G C 0.430 175.333 174.900 0.004 0.000 0.984 186 G CA 0.434 45.535 45.100 0.002 0.000 0.633 186 G HN 0.799 nan 8.290 nan 0.000 0.525 187 S N 0.095 115.795 115.700 0.000 0.000 2.632 187 S HA 0.747 5.217 4.470 0.000 0.000 0.267 187 S C 0.330 174.931 174.600 0.002 0.000 1.276 187 S CA 0.677 58.876 58.200 -0.003 0.000 0.998 187 S CB 1.822 65.014 63.200 -0.015 0.000 0.953 187 S HN 1.614 nan 8.310 nan 0.000 0.547 188 T N -0.896 113.656 114.554 -0.003 0.000 2.942 188 T HA 0.772 5.122 4.350 0.000 0.000 0.289 188 T C -0.732 173.940 174.700 -0.046 0.000 1.044 188 T CA -1.122 60.977 62.100 -0.002 0.000 1.023 188 T CB 1.079 69.961 68.868 0.023 0.000 1.123 188 T HN 0.618 nan 8.240 nan 0.000 0.512 189 R N 0.687 121.160 120.500 -0.045 0.000 2.807 189 R HA 0.556 4.896 4.340 0.000 0.000 0.276 189 R C -0.796 175.408 176.300 -0.160 0.000 0.979 189 R CA -0.988 55.046 56.100 -0.111 0.000 0.928 189 R CB 1.629 31.899 30.300 -0.051 0.000 1.191 189 R HN 0.699 nan 8.270 nan 0.000 0.471 190 L N 2.425 123.471 121.223 -0.295 0.000 2.312 190 L HA 0.448 4.788 4.340 0.000 0.000 0.281 190 L C -0.286 176.544 176.870 -0.066 0.000 1.070 190 L CA -0.803 53.838 54.840 -0.331 0.000 0.805 190 L CB 0.715 42.281 42.059 -0.821 0.000 1.174 190 L HN 0.110 nan 8.230 nan 0.000 0.434 191 L N 4.738 126.026 121.223 0.108 0.000 2.356 191 L HA 0.477 4.817 4.340 0.000 0.000 0.277 191 L C -2.221 174.788 176.870 0.231 0.000 0.996 191 L CA -1.791 53.136 54.840 0.145 0.000 0.822 191 L CB 1.928 44.054 42.059 0.111 0.000 1.256 191 L HN 0.266 nan 8.230 nan 0.000 0.413 192 P HA 0.026 nan 4.420 nan 0.000 0.265 192 P C 0.761 177.985 177.300 -0.127 0.000 1.193 192 P CA -0.372 62.637 63.100 -0.152 0.000 0.765 192 P CB 0.750 32.380 31.700 -0.118 0.000 0.823 193 M N 3.275 122.748 119.600 -0.213 0.000 2.149 193 M HA -0.185 4.295 4.480 0.000 0.000 0.261 193 M C 1.473 177.731 176.300 -0.070 0.000 1.064 193 M CA 2.004 57.243 55.300 -0.102 0.000 1.102 193 M CB -1.352 31.173 32.600 -0.124 0.000 1.369 193 M HN 0.303 nan 8.290 nan 0.000 0.408 194 Q N -1.365 118.376 119.800 -0.099 0.000 2.515 194 Q HA 0.033 4.373 4.340 0.000 0.000 0.212 194 Q C 0.811 176.790 176.000 -0.034 0.000 0.970 194 Q CA 0.805 56.571 55.803 -0.061 0.000 0.941 194 Q CB -0.102 28.592 28.738 -0.073 0.000 0.998 194 Q HN 0.393 nan 8.270 nan 0.000 0.518 195 M N -0.255 119.329 119.600 -0.027 0.000 2.416 195 M HA 0.242 4.722 4.480 0.000 0.000 0.337 195 M C -0.289 176.019 176.300 0.014 0.000 1.074 195 M CA -0.048 55.247 55.300 -0.008 0.000 0.968 195 M CB 0.608 33.199 32.600 -0.016 0.000 1.472 195 M HN -0.022 nan 8.290 nan 0.000 0.539 196 V N -1.030 118.899 119.914 0.024 0.000 2.769 196 V HA 0.668 4.788 4.120 0.000 0.000 0.312 196 V C -0.635 175.495 176.094 0.061 0.000 1.061 196 V CA -0.987 61.344 62.300 0.052 0.000 0.931 196 V CB 2.748 34.608 31.823 0.063 0.000 1.010 196 V HN 0.302 nan 8.190 nan 0.000 0.433 197 K N 3.052 123.508 120.400 0.093 0.000 2.367 197 K HA 0.639 4.959 4.320 0.000 0.000 0.263 197 K C -1.154 175.500 176.600 0.090 0.000 1.000 197 K CA -0.605 55.736 56.287 0.091 0.000 0.891 197 K CB 1.620 34.189 32.500 0.114 0.000 1.117 197 K HN 0.745 nan 8.250 nan 0.000 0.443 198 V N 5.664 125.617 119.914 0.065 0.000 2.439 198 V HA 0.074 4.194 4.120 0.000 0.000 0.271 198 V C 0.124 176.248 176.094 0.050 0.000 1.040 198 V CA -0.079 62.256 62.300 0.059 0.000 1.002 198 V CB 0.633 32.486 31.823 0.049 0.000 1.000 198 V HN 0.829 nan 8.190 nan 0.000 0.477 199 Q N 2.581 122.412 119.800 0.051 0.000 2.385 199 Q HA 0.368 4.708 4.340 0.000 0.000 0.262 199 Q C 1.349 177.367 176.000 0.031 0.000 1.050 199 Q CA -0.166 55.659 55.803 0.036 0.000 0.903 199 Q CB 1.414 30.171 28.738 0.033 0.000 1.325 199 Q HN 0.752 nan 8.270 nan 0.000 0.485 200 S N 0.422 116.136 115.700 0.023 0.000 2.382 200 S HA -0.159 4.311 4.470 0.000 0.000 0.228 200 S C 1.055 175.668 174.600 0.021 0.000 1.027 200 S CA 1.747 59.959 58.200 0.020 0.000 0.991 200 S CB -0.283 62.926 63.200 0.014 0.000 0.823 200 S HN 0.768 nan 8.310 nan 0.000 0.469 201 N N 1.684 120.397 118.700 0.021 0.000 2.184 201 N HA 0.154 4.894 4.740 0.000 0.000 0.206 201 N C 0.157 175.683 175.510 0.027 0.000 1.151 201 N CA -0.341 52.721 53.050 0.021 0.000 0.878 201 N CB 0.124 38.620 38.487 0.015 0.000 1.014 201 N HN 0.812 nan 8.380 nan 0.000 0.512 202 R N -1.778 118.744 120.500 0.037 0.000 2.728 202 R HA 0.535 4.875 4.340 0.000 0.000 0.274 202 R C -2.154 174.186 176.300 0.066 0.000 1.032 202 R CA -0.854 55.275 56.100 0.049 0.000 0.866 202 R CB 0.677 31.013 30.300 0.060 0.000 1.263 202 R HN -0.202 nan 8.270 nan 0.000 0.475 203 V N 1.493 121.451 119.914 0.074 0.000 2.398 203 V HA 0.354 4.474 4.120 0.000 0.000 0.286 203 V C -0.862 175.309 176.094 0.128 0.000 1.026 203 V CA -0.642 61.714 62.300 0.094 0.000 0.868 203 V CB 1.152 33.022 31.823 0.079 0.000 0.982 203 V HN 0.749 nan 8.190 nan 0.000 0.443 204 H N 3.474 122.576 119.070 0.053 0.000 2.459 204 H HA 0.675 5.231 4.556 0.000 0.000 0.332 204 H C -0.956 174.424 175.328 0.088 0.000 1.094 204 H CA -0.439 55.646 56.048 0.062 0.000 1.224 204 H CB 1.782 31.569 29.762 0.043 0.000 1.449 204 H HN 0.397 nan 8.280 nan 0.000 0.484 205 V N 6.057 125.737 119.914 -0.391 0.000 2.304 205 V HA 0.061 4.181 4.120 0.000 0.000 0.278 205 V C 0.968 176.894 176.094 -0.281 0.000 1.018 205 V CA -0.727 61.472 62.300 -0.169 0.000 0.814 205 V CB 0.761 32.644 31.823 0.098 0.000 1.021 205 V HN 0.879 nan 8.190 nan 0.000 0.440 206 N N 5.078 123.712 118.700 -0.110 0.000 2.188 206 N HA -0.129 4.611 4.740 0.000 0.000 0.184 206 N C 1.823 177.326 175.510 -0.011 0.000 1.018 206 N CA 1.831 54.885 53.050 0.007 0.000 0.858 206 N CB 0.172 38.722 38.487 0.104 0.000 0.989 206 N HN 0.701 nan 8.380 nan 0.000 0.426 207 A N 0.042 122.842 122.820 -0.032 0.000 1.972 207 A HA 0.099 4.419 4.320 0.000 0.000 0.219 207 A C 0.670 178.212 177.584 -0.070 0.000 1.169 207 A CA 0.794 52.799 52.037 -0.054 0.000 0.635 207 A CB -0.272 18.688 19.000 -0.068 0.000 0.810 207 A HN 0.305 nan 8.150 nan 0.000 0.446 208 L N 0.395 121.581 121.223 -0.063 0.000 2.365 208 L HA 0.371 4.711 4.340 0.000 0.000 0.273 208 L C 0.240 177.171 176.870 0.102 0.000 1.000 208 L CA -0.782 54.030 54.840 -0.047 0.000 0.819 208 L CB 2.132 44.036 42.059 -0.259 0.000 1.284 208 L HN 0.273 nan 8.230 nan 0.000 0.418 209 S N -0.150 115.614 115.700 0.107 0.000 2.614 209 S HA 0.102 4.572 4.470 0.000 0.000 0.265 209 S C 1.188 175.957 174.600 0.281 0.000 1.303 209 S CA -0.137 58.154 58.200 0.153 0.000 1.000 209 S CB 1.466 64.724 63.200 0.097 0.000 0.935 209 S HN 0.752 nan 8.310 nan 0.000 0.551 210 S N 0.392 116.219 115.700 0.210 0.000 2.419 210 S HA -0.180 4.290 4.470 0.000 0.000 0.233 210 S C 1.280 176.017 174.600 0.227 0.000 1.016 210 S CA 1.036 59.343 58.200 0.178 0.000 0.974 210 S CB -0.835 62.362 63.200 -0.006 0.000 0.786 210 S HN 0.906 nan 8.310 nan 0.000 0.492 211 D N 1.505 122.007 120.400 0.170 0.000 2.363 211 D HA -0.029 4.611 4.640 0.000 0.000 0.220 211 D C 1.592 177.996 176.300 0.174 0.000 0.994 211 D CA 0.341 54.425 54.000 0.140 0.000 0.890 211 D CB -0.333 40.521 40.800 0.090 0.000 0.906 211 D HN 0.473 nan 8.370 nan 0.000 0.530 212 L N -1.025 120.335 121.223 0.229 0.000 2.585 212 L HA 0.155 4.495 4.340 0.000 0.000 0.226 212 L C 1.623 178.626 176.870 0.221 0.000 1.113 212 L CA -0.191 54.776 54.840 0.212 0.000 0.876 212 L CB -0.211 41.926 42.059 0.130 0.000 1.072 212 L HN -0.170 nan 8.230 nan 0.000 0.468 213 F N 0.940 120.944 119.950 0.090 0.000 2.186 213 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 213 F C 2.631 178.427 175.800 -0.007 0.000 1.090 213 F CA 1.337 59.368 58.000 0.052 0.000 1.307 213 F CB -0.519 38.494 39.000 0.021 0.000 1.019 213 F HN 0.045 nan 8.300 nan 0.000 0.489 214 A N 0.011 122.930 122.820 0.164 0.000 1.933 214 A HA -0.084 4.236 4.320 0.000 0.000 0.218 214 A C 2.499 180.057 177.584 -0.043 0.000 1.175 214 A CA 1.688 53.756 52.037 0.053 0.000 0.628 214 A CB -1.576 17.454 19.000 0.050 0.000 0.814 214 A HN 0.392 nan 8.150 nan 0.000 0.444 215 G N -0.468 108.307 108.800 -0.041 0.000 2.598 215 G HA2 0.134 4.094 3.960 0.000 0.000 0.215 215 G HA3 0.134 4.094 3.960 0.000 0.000 0.215 215 G C 0.640 175.132 174.900 -0.681 0.000 1.131 215 G CA 0.009 45.001 45.100 -0.179 0.000 0.785 215 G HN 0.495 nan 8.290 nan 0.000 0.539 216 I N 1.923 122.079 120.570 -0.691 0.000 2.741 216 I HA 0.047 4.217 4.170 0.000 0.000 0.288 216 I C -1.875 173.887 176.117 -0.591 0.000 1.192 216 I CA -1.434 59.329 61.300 -0.895 0.000 1.426 216 I CB 0.693 38.440 38.000 -0.421 0.000 1.367 216 I HN -0.069 nan 8.210 nan 0.000 0.563 217 P HA -0.025 nan 4.420 nan 0.000 0.264 217 P C -0.289 176.825 177.300 -0.310 0.000 1.183 217 P CA 0.081 62.950 63.100 -0.385 0.000 0.763 217 P CB 0.309 31.790 31.700 -0.365 0.000 0.807 218 T N 1.049 115.452 114.554 -0.251 0.000 2.902 218 T HA 0.639 4.989 4.350 0.000 0.000 0.280 218 T C 0.513 175.082 174.700 -0.217 0.000 0.992 218 T CA -0.852 61.120 62.100 -0.213 0.000 1.015 218 T CB 0.508 69.283 68.868 -0.155 0.000 1.044 218 T HN 0.312 nan 8.240 nan 0.000 0.520 219 I N -0.824 119.623 120.570 -0.206 0.000 2.676 219 I HA 0.508 4.678 4.170 0.000 0.000 0.309 219 I C 1.288 177.336 176.117 -0.115 0.000 0.990 219 I CA -1.269 59.919 61.300 -0.187 0.000 1.168 219 I CB 1.637 39.499 38.000 -0.230 0.000 1.343 219 I HN 0.852 nan 8.210 nan 0.000 0.482 220 K N 2.260 122.606 120.400 -0.090 0.000 2.166 220 K HA 0.168 4.488 4.320 0.000 0.000 0.201 220 K C 0.096 176.678 176.600 -0.030 0.000 1.052 220 K CA 0.513 56.764 56.287 -0.061 0.000 0.969 220 K CB 0.133 32.598 32.500 -0.059 0.000 0.761 220 K HN 0.683 nan 8.250 nan 0.000 0.459 221 S N 2.417 118.111 115.700 -0.010 0.000 2.454 221 S HA 0.287 4.757 4.470 0.000 0.000 0.306 221 S C -2.390 172.252 174.600 0.070 0.000 1.100 221 S CA -1.399 56.813 58.200 0.020 0.000 1.087 221 S CB 1.996 65.209 63.200 0.021 0.000 1.019 221 S HN 0.088 nan 8.310 nan 0.000 0.480 222 P HA 0.047 nan 4.420 nan 0.000 0.241 222 P C 1.028 178.458 177.300 0.216 0.000 1.191 222 P CA 0.540 63.721 63.100 0.136 0.000 0.771 222 P CB -0.024 31.721 31.700 0.075 0.000 0.929 223 T N -3.890 110.734 114.554 0.116 0.000 3.145 223 T HA 0.230 4.580 4.350 0.000 0.000 0.281 223 T C 0.179 174.847 174.700 -0.053 0.000 1.003 223 T CA -0.399 61.663 62.100 -0.063 0.000 0.901 223 T CB -0.282 68.513 68.868 -0.120 0.000 1.112 223 T HN 0.223 nan 8.240 nan 0.000 0.535 224 E N -0.509 119.817 120.200 0.210 0.000 2.449 224 E HA 0.733 5.083 4.350 0.000 0.000 0.278 224 E C -1.946 174.837 176.600 0.306 0.000 0.992 224 E CA -1.252 55.296 56.400 0.247 0.000 0.807 224 E CB 2.176 31.928 29.700 0.086 0.000 1.350 224 E HN 0.032 nan 8.360 nan 0.000 0.462 225 V N 0.969 121.002 119.914 0.199 0.000 2.808 225 V HA 0.545 4.665 4.120 0.000 0.000 0.308 225 V C -0.810 175.279 176.094 -0.009 0.000 1.099 225 V CA 0.112 62.405 62.300 -0.011 0.000 0.920 225 V CB 2.156 33.839 31.823 -0.234 0.000 1.014 225 V HN 0.972 nan 8.190 nan 0.000 0.425 226 T N 3.845 118.368 114.554 -0.051 0.000 2.934 226 T HA 0.470 4.820 4.350 0.000 0.000 0.283 226 T C 1.328 176.012 174.700 -0.026 0.000 1.005 226 T CA -0.562 61.522 62.100 -0.027 0.000 1.041 226 T CB 1.370 70.215 68.868 -0.038 0.000 1.042 226 T HN 0.567 nan 8.240 nan 0.000 0.505 227 L N 0.696 121.921 121.223 0.003 0.000 2.051 227 L HA -0.107 4.233 4.340 0.000 0.000 0.214 227 L C 2.543 179.416 176.870 0.005 0.000 1.076 227 L CA 1.203 56.054 54.840 0.019 0.000 0.758 227 L CB -0.811 41.265 42.059 0.029 0.000 0.890 227 L HN 0.609 nan 8.230 nan 0.000 0.433 228 L N 0.063 121.275 121.223 -0.019 0.000 2.017 228 L HA -0.215 4.126 4.340 0.000 0.000 0.208 228 L C 2.375 179.163 176.870 -0.136 0.000 1.073 228 L CA 1.811 56.621 54.840 -0.051 0.000 0.745 228 L CB -0.533 41.482 42.059 -0.073 0.000 0.894 228 L HN 0.191 nan 8.230 nan 0.000 0.432 229 E N -0.588 119.518 120.200 -0.156 0.000 2.110 229 E HA -0.231 4.119 4.350 0.000 0.000 0.193 229 E C 2.051 178.539 176.600 -0.186 0.000 0.988 229 E CA 1.442 57.713 56.400 -0.215 0.000 0.804 229 E CB -0.109 29.460 29.700 -0.219 0.000 0.745 229 E HN 0.613 nan 8.360 nan 0.000 0.458 230 E N 0.600 120.733 120.200 -0.111 0.000 2.077 230 E HA -0.213 4.137 4.350 0.000 0.000 0.193 230 E C 1.615 178.244 176.600 0.049 0.000 0.989 230 E CA 1.209 57.605 56.400 -0.007 0.000 0.800 230 E CB -0.054 29.711 29.700 0.110 0.000 0.746 230 E HN 0.193 nan 8.360 nan 0.000 0.452 231 D N 0.379 120.801 120.400 0.038 0.000 2.144 231 D HA -0.097 4.543 4.640 0.000 0.000 0.200 231 D C 1.723 178.085 176.300 0.103 0.000 0.978 231 D CA 1.052 55.114 54.000 0.103 0.000 0.833 231 D CB 0.139 41.035 40.800 0.161 0.000 0.961 231 D HN 0.022 nan 8.370 nan 0.000 0.470 232 K N -0.255 120.102 120.400 -0.071 0.000 2.057 232 K HA -0.032 4.288 4.320 0.000 0.000 0.206 232 K C 2.158 178.736 176.600 -0.037 0.000 1.050 232 K CA 0.669 56.849 56.287 -0.179 0.000 0.935 232 K CB 0.001 32.180 32.500 -0.535 0.000 0.715 232 K HN 0.162 nan 8.250 nan 0.000 0.439 233 I N 0.904 121.428 120.570 -0.076 0.000 2.142 233 I HA -0.358 3.812 4.170 0.000 0.000 0.240 233 I C 2.418 178.595 176.117 0.100 0.000 1.078 233 I CA 1.142 62.422 61.300 -0.034 0.000 1.343 233 I CB -0.311 37.620 38.000 -0.114 0.000 1.046 233 I HN 0.235 nan 8.210 nan 0.000 0.405 234 C N 0.710 120.084 119.300 0.123 0.000 2.429 234 C HA -0.099 4.361 4.460 0.000 0.000 0.277 234 C C 2.956 178.018 174.990 0.121 0.000 1.262 234 C CA 0.942 60.036 59.018 0.127 0.000 1.733 234 C CB -1.860 25.949 27.740 0.116 0.000 2.010 234 C HN 0.691 nan 8.230 nan 0.000 0.483 235 G N -1.284 107.610 108.800 0.156 0.000 2.418 235 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 235 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 235 G C 1.413 176.417 174.900 0.174 0.000 1.158 235 G CA 0.985 46.188 45.100 0.172 0.000 0.771 235 G HN 0.603 nan 8.290 nan 0.000 0.545 236 Y N 1.028 121.368 120.300 0.066 0.000 2.181 236 Y HA -0.109 4.441 4.550 -0.000 0.000 0.288 236 Y C 2.827 178.725 175.900 -0.003 0.000 1.146 236 Y CA 1.652 59.774 58.100 0.037 0.000 1.164 236 Y CB -0.153 38.299 38.460 -0.013 0.000 0.982 236 Y HN 0.039 nan 8.280 nan 0.000 0.515 237 V N 0.388 120.387 119.914 0.142 0.000 2.295 237 V HA -0.316 3.805 4.120 0.000 0.000 0.246 237 V C 2.661 178.716 176.094 -0.065 0.000 1.049 237 V CA 1.814 64.117 62.300 0.004 0.000 1.024 237 V CB -1.549 30.290 31.823 0.026 0.000 0.648 237 V HN 0.561 nan 8.190 nan 0.000 0.447 238 A N 0.612 123.419 122.820 -0.022 0.000 1.933 238 A HA -0.097 4.223 4.320 0.000 0.000 0.218 238 A C 2.400 179.942 177.584 -0.069 0.000 1.175 238 A CA 1.833 53.848 52.037 -0.037 0.000 0.628 238 A CB -1.194 17.800 19.000 -0.010 0.000 0.814 238 A HN 0.548 nan 8.150 nan 0.000 0.444 239 G N -0.519 108.242 108.800 -0.064 0.000 2.462 239 G HA2 0.000 3.960 3.960 0.000 0.000 0.220 239 G HA3 0.000 3.960 3.960 0.000 0.000 0.220 239 G C 1.436 176.283 174.900 -0.087 0.000 1.121 239 G CA 1.172 46.247 45.100 -0.041 0.000 0.758 239 G HN 0.716 nan 8.290 nan 0.000 0.559 240 G N 0.858 109.560 108.800 -0.163 0.000 2.448 240 G HA2 -0.125 3.835 3.960 0.000 0.000 0.219 240 G HA3 -0.125 3.835 3.960 0.000 0.000 0.219 240 G C 1.737 176.576 174.900 -0.103 0.000 1.127 240 G CA 0.678 45.694 45.100 -0.141 0.000 0.766 240 G HN 0.451 nan 8.290 nan 0.000 0.552 241 L N -0.398 120.758 121.223 -0.112 0.000 1.990 241 L HA -0.158 4.182 4.340 0.000 0.000 0.213 241 L C 2.891 179.676 176.870 -0.143 0.000 1.072 241 L CA 1.978 56.757 54.840 -0.103 0.000 0.755 241 L CB -0.373 41.631 42.059 -0.091 0.000 0.889 241 L HN 0.300 nan 8.230 nan 0.000 0.432 242 M N -1.559 117.887 119.600 -0.257 0.000 2.123 242 M HA -0.208 4.272 4.480 0.000 0.000 0.263 242 M C 2.088 178.201 176.300 -0.312 0.000 1.069 242 M CA 1.880 56.946 55.300 -0.389 0.000 1.133 242 M CB -0.010 32.154 32.600 -0.728 0.000 1.356 242 M HN 0.103 nan 8.290 nan 0.000 0.415 243 Y N -0.667 119.592 120.300 -0.069 0.000 2.510 243 Y HA 0.308 4.858 4.550 0.000 0.000 0.273 243 Y C 2.300 178.162 175.900 -0.063 0.000 1.119 243 Y CA 0.580 58.639 58.100 -0.067 0.000 1.286 243 Y CB -0.604 37.803 38.460 -0.088 0.000 1.061 243 Y HN 0.319 nan 8.280 nan 0.000 0.542 244 A N -0.196 122.654 122.820 0.049 0.000 2.178 244 A HA 0.270 4.590 4.320 0.000 0.000 0.211 244 A C 2.348 179.944 177.584 0.021 0.000 1.157 244 A CA 0.801 52.853 52.037 0.024 0.000 0.780 244 A CB -0.765 18.232 19.000 -0.006 0.000 0.828 244 A HN 0.287 nan 8.150 nan 0.000 0.476 245 A N 1.347 124.169 122.820 0.005 0.000 1.971 245 A HA -0.175 4.145 4.320 0.000 0.000 0.222 245 A C 0.252 177.845 177.584 0.015 0.000 1.182 245 A CA 2.201 54.239 52.037 0.001 0.000 0.649 245 A CB -1.778 17.209 19.000 -0.022 0.000 0.818 245 A HN 0.463 nan 8.150 nan 0.000 0.458 246 P HA -0.172 nan 4.420 nan 0.000 0.216 246 P C 0.419 177.736 177.300 0.028 0.000 1.154 246 P CA 1.673 64.789 63.100 0.027 0.000 0.865 246 P CB -0.141 31.579 31.700 0.033 0.000 0.789 247 K N -0.696 119.724 120.400 0.032 0.000 2.708 247 K HA 0.162 4.482 4.320 0.000 0.000 0.219 247 K C 0.597 177.221 176.600 0.041 0.000 1.068 247 K CA -0.046 56.263 56.287 0.037 0.000 1.212 247 K CB 0.069 32.595 32.500 0.044 0.000 0.978 247 K HN 0.054 nan 8.250 nan 0.000 0.475 248 R N 1.374 121.896 120.500 0.036 0.000 2.515 248 R HA 0.244 4.584 4.340 0.000 0.000 0.278 248 R C -1.611 174.708 176.300 0.031 0.000 1.107 248 R CA -0.625 55.500 56.100 0.041 0.000 0.945 248 R CB 0.868 31.193 30.300 0.041 0.000 1.219 248 R HN 0.099 nan 8.270 nan 0.000 0.434 249 K N 2.023 122.442 120.400 0.032 0.000 4.685 249 K HA -0.120 4.200 4.320 0.000 0.000 0.926 249 K C -1.989 174.642 176.600 0.052 0.000 1.632 249 K CA 0.756 57.067 56.287 0.039 0.000 1.408 249 K CB -0.935 31.592 32.500 0.044 0.000 2.811 249 K HN 0.849 nan 8.250 nan 0.000 0.212 250 S N 1.276 116.999 115.700 0.038 0.000 2.599 250 S HA 1.054 5.524 4.470 0.000 0.000 0.287 250 S C -0.079 174.527 174.600 0.009 0.000 1.105 250 S CA -0.224 57.996 58.200 0.033 0.000 0.899 250 S CB 2.395 65.611 63.200 0.025 0.000 1.100 250 S HN 1.533 nan 8.310 nan 0.000 0.482 251 V N 0.000 119.907 119.914 -0.012 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