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 2boz_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 0.000 176.312 176.300 0.019 0.000 2.045 11 D CA 0.000 54.006 54.000 0.010 0.000 0.868 11 D CB 0.000 40.807 40.800 0.012 0.000 0.688 12 L N 1.755 122.989 121.223 0.018 0.000 2.079 12 L HA 0.035 4.375 4.340 0.000 0.000 0.210 12 L C 2.483 179.373 176.870 0.033 0.000 1.081 12 L CA 2.922 57.776 54.840 0.024 0.000 0.752 12 L CB -1.140 40.927 42.059 0.014 0.000 0.896 12 L HN 0.666 nan 8.230 nan 0.000 0.433 13 A N -1.712 121.125 122.820 0.029 0.000 1.898 13 A HA -0.148 4.172 4.320 0.000 0.000 0.216 13 A C 2.347 179.969 177.584 0.063 0.000 1.181 13 A CA 1.748 53.805 52.037 0.033 0.000 0.620 13 A CB -0.796 18.217 19.000 0.022 0.000 0.819 13 A HN 0.520 nan 8.150 nan 0.000 0.442 14 S N 0.034 115.775 115.700 0.068 0.000 2.368 14 S HA -0.108 4.362 4.470 0.000 0.000 0.225 14 S C 1.830 176.519 174.600 0.148 0.000 1.030 14 S CA 1.171 59.432 58.200 0.101 0.000 0.999 14 S CB -0.373 62.865 63.200 0.062 0.000 0.844 14 S HN 0.394 nan 8.310 nan 0.000 0.459 15 L N 1.933 123.223 121.223 0.111 0.000 1.989 15 L HA -0.085 4.255 4.340 0.000 0.000 0.211 15 L C 2.667 179.661 176.870 0.206 0.000 1.071 15 L CA 2.225 57.157 54.840 0.153 0.000 0.749 15 L CB -1.772 40.342 42.059 0.091 0.000 0.890 15 L HN 0.335 nan 8.230 nan 0.000 0.431 16 A N -0.518 122.378 122.820 0.127 0.000 1.883 16 A HA -0.252 4.068 4.320 0.000 0.000 0.217 16 A C 2.229 179.891 177.584 0.129 0.000 1.186 16 A CA 2.050 54.146 52.037 0.098 0.000 0.624 16 A CB -0.709 18.313 19.000 0.037 0.000 0.822 16 A HN 0.400 nan 8.150 nan 0.000 0.444 17 I N -1.987 118.670 120.570 0.145 0.000 2.439 17 I HA -0.112 4.058 4.170 0.000 0.000 0.251 17 I C 2.140 178.433 176.117 0.294 0.000 1.139 17 I CA 1.068 62.455 61.300 0.145 0.000 1.438 17 I CB -0.507 37.584 38.000 0.151 0.000 1.085 17 I HN 0.494 nan 8.210 nan 0.000 0.427 18 Y N 0.825 121.262 120.300 0.229 0.000 2.097 18 Y HA -0.282 4.269 4.550 0.000 0.000 0.282 18 Y C 2.619 178.657 175.900 0.230 0.000 1.152 18 Y CA 2.155 60.413 58.100 0.265 0.000 1.136 18 Y CB -0.735 37.825 38.460 0.166 0.000 0.975 18 Y HN 0.167 nan 8.280 nan 0.000 0.498 19 S N 0.499 116.254 115.700 0.092 0.000 2.370 19 S HA -0.231 4.239 4.470 0.000 0.000 0.226 19 S C 1.788 176.390 174.600 0.005 0.000 1.033 19 S CA 1.453 59.645 58.200 -0.014 0.000 1.011 19 S CB -1.029 62.227 63.200 0.093 0.000 0.852 19 S HN 0.605 nan 8.310 nan 0.000 0.457 20 F N 1.049 120.958 119.950 -0.069 0.000 2.120 20 F HA -0.165 4.362 4.527 0.000 0.000 0.300 20 F C 1.826 177.568 175.800 -0.096 0.000 1.095 20 F CA 1.350 59.285 58.000 -0.108 0.000 1.249 20 F CB -0.524 38.308 39.000 -0.281 0.000 0.995 20 F HN 0.229 nan 8.300 nan 0.000 0.480 21 W N 0.465 121.752 121.300 -0.021 0.000 2.363 21 W HA -0.157 4.503 4.660 0.000 0.000 0.296 21 W C 2.379 178.750 176.519 -0.247 0.000 1.212 21 W CA 1.175 58.440 57.345 -0.133 0.000 1.260 21 W CB -0.441 29.007 29.460 -0.020 0.000 1.131 21 W HN 0.020 nan 8.180 nan 0.000 0.530 22 I N -0.915 119.626 120.570 -0.049 0.000 2.202 22 I HA -0.315 3.855 4.170 0.000 0.000 0.242 22 I C 2.318 178.365 176.117 -0.116 0.000 1.091 22 I CA 1.290 62.521 61.300 -0.114 0.000 1.368 22 I CB -0.814 37.064 38.000 -0.203 0.000 1.058 22 I HN -0.066 nan 8.210 nan 0.000 0.410 23 F N 1.528 121.318 119.950 -0.266 0.000 2.154 23 F HA -0.272 4.255 4.527 0.000 0.000 0.301 23 F C 2.128 177.740 175.800 -0.313 0.000 1.087 23 F CA 1.613 59.447 58.000 -0.276 0.000 1.274 23 F CB -0.288 38.530 39.000 -0.304 0.000 1.009 23 F HN -0.029 nan 8.300 nan 0.000 0.485 24 L N 0.703 121.531 121.223 -0.659 0.000 2.109 24 L HA 0.085 4.425 4.340 0.000 0.000 0.207 24 L C 2.449 179.124 176.870 -0.324 0.000 1.086 24 L CA 1.915 56.369 54.840 -0.643 0.000 0.760 24 L CB -1.393 40.319 42.059 -0.579 0.000 0.910 24 L HN 0.158 nan 8.230 nan 0.000 0.437 25 A N -0.532 122.187 122.820 -0.168 0.000 1.902 25 A HA -0.054 4.266 4.320 0.000 0.000 0.217 25 A C 2.322 179.872 177.584 -0.058 0.000 1.181 25 A CA 1.478 53.484 52.037 -0.052 0.000 0.623 25 A CB -1.526 17.460 19.000 -0.024 0.000 0.818 25 A HN 0.508 nan 8.150 nan 0.000 0.443 26 G N -0.290 108.413 108.800 -0.160 0.000 2.408 26 G HA2 -0.112 3.848 3.960 0.000 0.000 0.217 26 G HA3 -0.112 3.848 3.960 0.000 0.000 0.217 26 G C 1.501 176.344 174.900 -0.094 0.000 1.150 26 G CA 1.174 46.206 45.100 -0.113 0.000 0.776 26 G HN 0.503 nan 8.290 nan 0.000 0.542 27 L N 0.585 121.591 121.223 -0.361 0.000 2.027 27 L HA 0.135 4.476 4.340 0.000 0.000 0.206 27 L C 2.651 179.507 176.870 -0.023 0.000 1.074 27 L CA 1.321 55.983 54.840 -0.295 0.000 0.745 27 L CB -0.347 41.319 42.059 -0.655 0.000 0.898 27 L HN 0.237 nan 8.230 nan 0.000 0.433 28 I N -1.461 119.085 120.570 -0.040 0.000 2.208 28 I HA -0.346 3.824 4.170 0.000 0.000 0.245 28 I C 2.370 178.527 176.117 0.067 0.000 1.097 28 I CA 1.731 63.042 61.300 0.019 0.000 1.363 28 I CB -0.480 37.545 38.000 0.042 0.000 1.051 28 I HN 0.361 nan 8.210 nan 0.000 0.413 29 Y N 0.701 121.038 120.300 0.061 0.000 2.128 29 Y HA -0.399 4.151 4.550 0.000 0.000 0.284 29 Y C 2.633 178.577 175.900 0.074 0.000 1.154 29 Y CA 2.047 60.237 58.100 0.150 0.000 1.149 29 Y CB -0.659 37.885 38.460 0.140 0.000 0.976 29 Y HN 0.242 nan 8.280 nan 0.000 0.505 30 Y N 0.191 120.529 120.300 0.063 0.000 2.165 30 Y HA -0.273 4.277 4.550 0.000 0.000 0.286 30 Y C 1.975 177.789 175.900 -0.143 0.000 1.155 30 Y CA 2.039 60.115 58.100 -0.041 0.000 1.164 30 Y CB -0.642 37.815 38.460 -0.005 0.000 0.978 30 Y HN 0.182 nan 8.280 nan 0.000 0.513 31 L N -0.150 120.947 121.223 -0.210 0.000 2.027 31 L HA -0.206 4.134 4.340 0.000 0.000 0.206 31 L C 2.617 179.252 176.870 -0.392 0.000 1.074 31 L CA 1.633 56.283 54.840 -0.317 0.000 0.745 31 L CB -0.692 41.303 42.059 -0.107 0.000 0.898 31 L HN 0.232 nan 8.230 nan 0.000 0.433 32 Q N 0.303 119.840 119.800 -0.438 0.000 2.061 32 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 32 Q C 2.216 177.835 176.000 -0.636 0.000 0.984 32 Q CA 2.798 58.216 55.803 -0.641 0.000 0.846 32 Q CB -0.511 27.537 28.738 -1.150 0.000 0.902 32 Q HN 0.594 nan 8.270 nan 0.000 0.421 33 T N -1.718 112.465 114.554 -0.620 0.000 2.821 33 T HA -0.087 4.263 4.350 0.000 0.000 0.267 33 T C 1.528 175.980 174.700 -0.413 0.000 1.046 33 T CA 1.125 62.924 62.100 -0.502 0.000 1.139 33 T CB -0.313 68.281 68.868 -0.456 0.000 0.871 33 T HN 0.182 nan 8.240 nan 0.000 0.454 34 E N 1.877 121.795 120.200 -0.470 0.000 2.160 34 E HA -0.071 4.279 4.350 0.000 0.000 0.195 34 E C 1.807 178.244 176.600 -0.272 0.000 0.991 34 E CA 0.758 56.919 56.400 -0.398 0.000 0.810 34 E CB -0.419 28.948 29.700 -0.556 0.000 0.742 34 E HN 0.614 nan 8.360 nan 0.000 0.466 35 N N -0.097 118.426 118.700 -0.296 0.000 2.449 35 N HA 0.049 4.789 4.740 0.000 0.000 0.191 35 N C 0.869 176.265 175.510 -0.190 0.000 1.161 35 N CA 0.163 53.091 53.050 -0.204 0.000 0.863 35 N CB 0.164 38.534 38.487 -0.195 0.000 0.980 35 N HN 0.210 nan 8.380 nan 0.000 0.458 36 M N -0.308 119.119 119.600 -0.290 0.000 2.419 36 M HA 0.173 4.653 4.480 0.000 0.000 0.252 36 M C 1.157 177.377 176.300 -0.134 0.000 1.143 36 M CA 0.018 55.096 55.300 -0.371 0.000 0.985 36 M CB 0.387 32.542 32.600 -0.742 0.000 1.489 36 M HN -0.069 nan 8.290 nan 0.000 0.484 37 R N 0.636 121.094 120.500 -0.068 0.000 2.280 37 R HA 0.054 4.394 4.340 0.000 0.000 0.207 37 R C -0.004 176.329 176.300 0.056 0.000 1.043 37 R CA 0.706 56.805 56.100 -0.002 0.000 1.006 37 R CB 0.042 30.353 30.300 0.018 0.000 0.885 37 R HN 0.344 nan 8.270 nan 0.000 0.467 38 E N -0.629 119.621 120.200 0.084 0.000 2.266 38 E HA 0.299 4.649 4.350 0.000 0.000 0.268 38 E C 0.207 176.899 176.600 0.153 0.000 0.879 38 E CA -0.217 56.238 56.400 0.092 0.000 0.762 38 E CB 2.021 31.750 29.700 0.048 0.000 1.199 38 E HN 0.152 nan 8.360 nan 0.000 0.422 39 G N 1.643 110.491 108.800 0.079 0.000 2.217 39 G HA2 -0.279 3.681 3.960 0.000 0.000 0.246 39 G HA3 -0.279 3.681 3.960 0.000 0.000 0.246 39 G C -0.331 174.488 174.900 -0.134 0.000 0.990 39 G CA 0.145 45.228 45.100 -0.028 0.000 0.627 39 G HN 0.405 nan 8.290 nan 0.000 0.522 40 Y N 0.993 121.279 120.300 -0.023 0.000 2.496 40 Y HA 0.610 5.160 4.550 0.000 0.000 0.331 40 Y C -1.760 174.133 175.900 -0.012 0.000 1.140 40 Y CA -2.291 55.798 58.100 -0.017 0.000 1.166 40 Y CB 1.031 39.480 38.460 -0.019 0.000 1.249 40 Y HN -0.040 nan 8.280 nan 0.000 0.479 41 P HA 0.113 nan 4.420 nan 0.000 0.270 41 P C -0.771 176.514 177.300 -0.025 0.000 1.223 41 P CA -0.295 62.886 63.100 0.134 0.000 0.785 41 P CB 0.514 32.262 31.700 0.080 0.000 0.923 42 L N 1.208 122.398 121.223 -0.055 0.000 2.461 42 L HA 0.136 4.476 4.340 0.000 0.000 0.272 42 L C 0.965 177.788 176.870 -0.078 0.000 1.197 42 L CA 0.474 55.219 54.840 -0.157 0.000 0.836 42 L CB -0.109 41.875 42.059 -0.126 0.000 1.105 42 L HN 0.374 nan 8.230 nan 0.000 0.477 43 E N 1.405 121.549 120.200 -0.092 0.000 2.244 43 E HA 0.311 4.661 4.350 0.000 0.000 0.266 43 E C -0.900 175.672 176.600 -0.047 0.000 0.914 43 E CA -1.012 55.352 56.400 -0.060 0.000 0.794 43 E CB 1.447 31.105 29.700 -0.070 0.000 1.210 43 E HN 0.492 nan 8.360 nan 0.000 0.414 44 N N 1.362 120.045 118.700 -0.029 0.000 2.371 44 N HA -0.048 4.692 4.740 0.000 0.000 0.243 44 N C 0.669 176.162 175.510 -0.028 0.000 1.287 44 N CA 0.283 53.323 53.050 -0.017 0.000 0.911 44 N CB 0.453 38.937 38.487 -0.005 0.000 1.142 44 N HN 0.545 nan 8.380 nan 0.000 0.451 45 E N -0.059 120.137 120.200 -0.007 0.000 2.267 45 E HA -0.203 4.147 4.350 0.000 0.000 0.197 45 E C 0.240 176.809 176.600 -0.053 0.000 0.998 45 E CA 1.104 57.488 56.400 -0.026 0.000 0.830 45 E CB -0.053 29.696 29.700 0.081 0.000 0.751 45 E HN 0.564 nan 8.360 nan 0.000 0.491 46 D N -1.008 119.378 120.400 -0.024 0.000 2.328 46 D HA 0.051 4.691 4.640 0.000 0.000 0.221 46 D C 1.218 177.495 176.300 -0.038 0.000 1.072 46 D CA 0.576 54.559 54.000 -0.027 0.000 0.850 46 D CB 0.318 41.114 40.800 -0.007 0.000 0.922 46 D HN 0.171 nan 8.370 nan 0.000 0.516 47 G N 0.150 108.921 108.800 -0.048 0.000 2.176 47 G HA2 -0.276 3.684 3.960 0.000 0.000 0.253 47 G HA3 -0.276 3.684 3.960 0.000 0.000 0.253 47 G C 0.518 175.397 174.900 -0.034 0.000 0.979 47 G CA 0.530 45.601 45.100 -0.049 0.000 0.641 47 G HN 0.805 nan 8.290 nan 0.000 0.530 48 T N -0.699 113.841 114.554 -0.024 0.000 2.899 48 T HA 0.637 4.987 4.350 0.000 0.000 0.284 48 T C -2.614 172.078 174.700 -0.014 0.000 1.004 48 T CA -1.611 60.480 62.100 -0.015 0.000 1.043 48 T CB 2.206 71.070 68.868 -0.008 0.000 1.013 48 T HN 0.048 nan 8.240 nan 0.000 0.518 49 P HA 0.351 nan 4.420 nan 0.000 0.271 49 P C -0.421 176.880 177.300 0.000 0.000 1.220 49 P CA -0.297 62.802 63.100 -0.002 0.000 0.768 49 P CB 0.113 31.817 31.700 0.008 0.000 0.848 50 A N 3.714 126.533 122.820 -0.002 0.000 2.445 50 A HA 0.385 4.705 4.320 0.000 0.000 0.242 50 A C 1.664 179.257 177.584 0.015 0.000 1.075 50 A CA 0.386 52.425 52.037 0.003 0.000 0.777 50 A CB -0.194 18.805 19.000 -0.003 0.000 1.013 50 A HN 0.582 nan 8.150 nan 0.000 0.493 51 A N 1.832 124.660 122.820 0.014 0.000 1.930 51 A HA -0.063 4.257 4.320 0.000 0.000 0.217 51 A C 1.223 178.821 177.584 0.023 0.000 1.175 51 A CA 1.608 53.656 52.037 0.017 0.000 0.627 51 A CB -0.366 18.643 19.000 0.014 0.000 0.815 51 A HN 0.808 nan 8.150 nan 0.000 0.443 52 N N 0.395 119.111 118.700 0.025 0.000 2.485 52 N HA 0.181 4.921 4.740 0.000 0.000 0.243 52 N C 0.100 175.642 175.510 0.054 0.000 0.987 52 N CA -0.277 52.794 53.050 0.034 0.000 0.940 52 N CB 0.957 39.461 38.487 0.028 0.000 1.122 52 N HN 0.193 nan 8.380 nan 0.000 0.509 53 Q N 2.129 121.971 119.800 0.070 0.000 2.360 53 Q HA 0.241 4.581 4.340 0.000 0.000 0.202 53 Q C 0.653 176.742 176.000 0.149 0.000 0.915 53 Q CA 0.178 56.053 55.803 0.119 0.000 0.943 53 Q CB 0.109 28.915 28.738 0.114 0.000 1.064 53 Q HN 0.878 nan 8.270 nan 0.000 0.511 54 G N 2.222 111.085 108.800 0.106 0.000 2.756 54 G HA2 -0.180 3.780 3.960 0.000 0.000 0.678 54 G HA3 -0.180 3.780 3.960 0.000 0.000 0.678 54 G C -2.084 172.842 174.900 0.044 0.000 1.349 54 G CA -0.270 44.897 45.100 0.110 0.000 0.847 54 G HN 0.123 nan 8.290 nan 0.000 0.548 55 P HA 0.268 nan 4.420 nan 0.000 0.251 55 P C 0.170 177.288 177.300 -0.303 0.000 1.223 55 P CA 0.437 63.411 63.100 -0.210 0.000 0.796 55 P CB 0.138 31.632 31.700 -0.344 0.000 1.068 56 F N 3.094 123.030 119.950 -0.023 0.000 2.410 56 F HA 0.415 4.942 4.527 0.000 0.000 0.349 56 F C -1.619 174.118 175.800 -0.104 0.000 1.117 56 F CA -2.566 55.379 58.000 -0.092 0.000 1.104 56 F CB 0.448 39.305 39.000 -0.238 0.000 1.122 56 F HN -0.135 nan 8.300 nan 0.000 0.483 57 P HA 0.283 nan 4.420 nan 0.000 0.278 57 P C -0.656 176.623 177.300 -0.034 0.000 1.266 57 P CA -0.569 62.550 63.100 0.032 0.000 0.807 57 P CB 1.158 32.895 31.700 0.062 0.000 1.094 58 L N 1.691 122.891 121.223 -0.039 0.000 2.426 58 L HA 0.229 4.569 4.340 0.000 0.000 0.271 58 L C -1.455 175.379 176.870 -0.059 0.000 1.169 58 L CA -1.621 53.173 54.840 -0.076 0.000 0.836 58 L CB -0.188 41.852 42.059 -0.033 0.000 1.112 58 L HN 0.338 nan 8.230 nan 0.000 0.465 59 P HA 0.092 nan 4.420 nan 0.000 0.272 59 P C -0.979 176.306 177.300 -0.026 0.000 1.240 59 P CA -0.495 62.569 63.100 -0.060 0.000 0.791 59 P CB 0.527 32.166 31.700 -0.102 0.000 0.978 60 K N 1.557 121.953 120.400 -0.006 0.000 2.436 60 K HA 0.160 4.480 4.320 0.000 0.000 0.275 60 K C -1.959 174.630 176.600 -0.018 0.000 0.999 60 K CA -1.052 55.232 56.287 -0.004 0.000 0.980 60 K CB -0.737 31.766 32.500 0.004 0.000 0.919 60 K HN 0.401 nan 8.250 nan 0.000 0.484 61 P HA -0.023 nan 4.420 nan 0.000 0.269 61 P C -0.804 176.465 177.300 -0.052 0.000 1.215 61 P CA 0.019 63.105 63.100 -0.023 0.000 0.780 61 P CB 0.431 32.125 31.700 -0.010 0.000 0.898 62 K N -0.426 119.924 120.400 -0.084 0.000 2.340 62 K HA 0.732 5.052 4.320 0.000 0.000 0.244 62 K C -1.077 175.410 176.600 -0.189 0.000 0.973 62 K CA -0.750 55.433 56.287 -0.172 0.000 0.828 62 K CB 1.229 33.560 32.500 -0.281 0.000 1.226 62 K HN 0.160 nan 8.250 nan 0.000 0.437 63 T N 2.113 116.529 114.554 -0.231 0.000 2.809 63 T HA 0.406 4.756 4.350 0.000 0.000 0.284 63 T C -1.031 173.523 174.700 -0.243 0.000 0.992 63 T CA -0.541 61.469 62.100 -0.149 0.000 0.957 63 T CB 0.060 68.893 68.868 -0.059 0.000 0.942 63 T HN 0.346 nan 8.240 nan 0.000 0.439 64 F N 2.640 122.588 119.950 -0.003 0.000 2.396 64 F HA 0.474 5.001 4.527 0.000 0.000 0.343 64 F C 0.756 176.550 175.800 -0.010 0.000 1.104 64 F CA -1.022 56.973 58.000 -0.007 0.000 1.161 64 F CB 0.513 39.510 39.000 -0.006 0.000 1.146 64 F HN 0.354 nan 8.300 nan 0.000 0.522 65 I N 4.844 125.503 120.570 0.149 0.000 2.312 65 I HA 0.184 4.354 4.170 0.000 0.000 0.291 65 I C -0.403 175.752 176.117 0.064 0.000 1.031 65 I CA -0.330 61.016 61.300 0.077 0.000 1.293 65 I CB 0.556 38.573 38.000 0.029 0.000 1.403 65 I HN 0.345 nan 8.210 nan 0.000 0.484 66 L N 8.498 129.747 121.223 0.043 0.000 2.349 66 L HA 0.255 4.595 4.340 0.000 0.000 0.275 66 L C -1.037 175.794 176.870 -0.065 0.000 1.115 66 L CA -1.495 53.347 54.840 0.003 0.000 0.820 66 L CB 0.346 42.416 42.059 0.019 0.000 1.135 66 L HN 0.419 nan 8.230 nan 0.000 0.445 67 P HA -0.160 nan 4.420 nan 0.000 0.216 67 P C 0.339 177.331 177.300 -0.514 0.000 1.150 67 P CA 1.514 64.359 63.100 -0.425 0.000 0.837 67 P CB 0.112 31.402 31.700 -0.683 0.000 0.786 68 H N -1.585 117.482 119.070 -0.005 0.000 2.355 68 H HA 0.408 4.964 4.556 0.000 0.000 0.232 68 H C 1.042 176.368 175.328 -0.003 0.000 1.422 68 H CA 0.053 56.095 56.048 -0.010 0.000 1.261 68 H CB 0.058 29.807 29.762 -0.022 0.000 1.595 68 H HN 0.172 nan 8.280 nan 0.000 0.529 69 G N 1.855 110.689 108.800 0.056 0.000 2.168 69 G HA2 -0.393 3.567 3.960 0.000 0.000 0.263 69 G HA3 -0.393 3.567 3.960 0.000 0.000 0.263 69 G C 1.328 176.256 174.900 0.045 0.000 0.977 69 G CA 0.386 45.513 45.100 0.044 0.000 0.659 69 G HN 0.411 nan 8.290 nan 0.000 0.533 70 R N 0.306 120.838 120.500 0.053 0.000 2.339 70 R HA 0.431 4.771 4.340 0.000 0.000 0.199 70 R C 1.996 178.318 176.300 0.037 0.000 1.018 70 R CA 1.823 57.954 56.100 0.051 0.000 1.036 70 R CB -0.322 30.018 30.300 0.066 0.000 0.899 70 R HN 1.643 nan 8.270 nan 0.000 0.473 71 G N -0.972 107.846 108.800 0.030 0.000 2.475 71 G HA2 -0.275 3.685 3.960 0.000 0.000 0.223 71 G HA3 -0.275 3.685 3.960 0.000 0.000 0.223 71 G C -0.388 174.535 174.900 0.039 0.000 1.201 71 G CA -0.339 44.780 45.100 0.031 0.000 0.962 71 G HN 0.373 nan 8.290 nan 0.000 0.586 72 T N -2.346 112.237 114.554 0.049 0.000 2.865 72 T HA 0.747 5.097 4.350 0.000 0.000 0.294 72 T C -1.024 173.731 174.700 0.092 0.000 1.119 72 T CA 0.016 62.161 62.100 0.074 0.000 1.007 72 T CB 2.175 71.080 68.868 0.062 0.000 1.225 72 T HN 1.972 nan 8.240 nan 0.000 0.515 73 L N 0.706 122.022 121.223 0.155 0.000 2.385 73 L HA 0.764 5.104 4.340 0.000 0.000 0.273 73 L C -0.883 176.114 176.870 0.212 0.000 0.990 73 L CA -0.060 54.882 54.840 0.169 0.000 0.821 73 L CB 2.248 44.405 42.059 0.163 0.000 1.279 73 L HN 0.945 nan 8.230 nan 0.000 0.412 74 T N 5.040 119.673 114.554 0.132 0.000 2.786 74 T HA 0.684 5.034 4.350 0.000 0.000 0.283 74 T C -0.884 173.872 174.700 0.094 0.000 0.992 74 T CA -0.401 61.754 62.100 0.092 0.000 0.954 74 T CB 1.183 70.077 68.868 0.045 0.000 0.934 74 T HN 0.592 nan 8.240 nan 0.000 0.440 75 V N 2.005 121.981 119.914 0.102 0.000 2.789 75 V HA 0.773 4.893 4.120 0.000 0.000 0.311 75 V C -3.001 173.117 176.094 0.040 0.000 1.073 75 V CA -3.266 59.088 62.300 0.090 0.000 0.921 75 V CB 1.785 33.697 31.823 0.147 0.000 1.009 75 V HN 0.462 nan 8.190 nan 0.000 0.426 76 P HA 0.539 nan 4.420 nan 0.000 0.272 76 P C 0.137 177.460 177.300 0.039 0.000 1.223 76 P CA 0.541 63.663 63.100 0.037 0.000 0.784 76 P CB 1.160 32.876 31.700 0.025 0.000 0.923 77 G N 0.967 109.793 108.800 0.044 0.000 2.788 77 G HA2 0.596 4.556 3.960 0.000 0.000 0.293 77 G HA3 0.596 4.556 3.960 0.000 0.000 0.293 77 G C -3.057 171.863 174.900 0.034 0.000 1.392 77 G CA -1.365 43.757 45.100 0.037 0.000 0.810 77 G HN 0.224 nan 8.290 nan 0.000 0.508 78 P HA 0.230 nan 4.420 nan 0.000 0.263 78 P C -0.614 176.696 177.300 0.017 0.000 1.195 78 P CA 0.208 63.321 63.100 0.021 0.000 0.762 78 P CB 0.713 32.423 31.700 0.017 0.000 0.799 79 E N 1.383 121.590 120.200 0.012 0.000 2.216 79 E HA 0.511 4.861 4.350 0.000 0.000 0.279 79 E C -0.375 176.219 176.600 -0.009 0.000 0.997 79 E CA -0.257 56.144 56.400 0.002 0.000 0.817 79 E CB 1.872 31.570 29.700 -0.003 0.000 1.096 79 E HN 0.298 nan 8.360 nan 0.000 0.393 80 S N 1.953 117.645 115.700 -0.014 0.000 2.548 80 S HA 0.127 4.597 4.470 0.000 0.000 0.278 80 S C 0.294 174.876 174.600 -0.030 0.000 1.150 80 S CA -0.553 57.635 58.200 -0.021 0.000 0.907 80 S CB 0.951 64.146 63.200 -0.009 0.000 1.108 80 S HN 0.338 nan 8.310 nan 0.000 0.459 81 E N 1.725 121.895 120.200 -0.050 0.000 2.150 81 E HA -0.046 4.304 4.350 0.000 0.000 0.193 81 E C -0.252 176.314 176.600 -0.056 0.000 0.985 81 E CA 0.946 57.301 56.400 -0.074 0.000 0.814 81 E CB -0.233 29.398 29.700 -0.114 0.000 0.752 81 E HN 0.812 nan 8.360 nan 0.000 0.466 82 D N 0.302 120.684 120.400 -0.030 0.000 2.837 82 D HA -0.206 4.434 4.640 0.000 0.000 0.230 82 D C -0.090 176.216 176.300 0.010 0.000 1.152 82 D CA 1.275 55.276 54.000 0.002 0.000 0.736 82 D CB -1.333 39.484 40.800 0.029 0.000 1.084 82 D HN 0.429 nan 8.370 nan 0.000 0.429 83 R N -2.440 118.035 120.500 -0.042 0.000 2.664 83 R HA 0.646 4.986 4.340 0.000 0.000 0.266 83 R C -3.248 173.000 176.300 -0.086 0.000 1.046 83 R CA -1.496 54.575 56.100 -0.049 0.000 0.885 83 R CB 0.594 30.777 30.300 -0.195 0.000 1.254 83 R HN -0.261 nan 8.270 nan 0.000 0.465 84 P HA 0.296 nan 4.420 nan 0.000 0.275 84 P C -0.814 176.424 177.300 -0.102 0.000 1.228 84 P CA -0.361 62.709 63.100 -0.051 0.000 0.786 84 P CB 0.609 32.305 31.700 -0.007 0.000 0.927 85 I N 1.338 121.850 120.570 -0.097 0.000 2.448 85 I HA 0.333 4.503 4.170 0.000 0.000 0.281 85 I C 0.143 176.215 176.117 -0.074 0.000 1.027 85 I CA -0.747 60.482 61.300 -0.117 0.000 1.111 85 I CB 1.573 39.488 38.000 -0.141 0.000 1.236 85 I HN 0.315 nan 8.210 nan 0.000 0.452 86 A N 8.523 131.307 122.820 -0.059 0.000 3.037 86 A HA 0.616 4.936 4.320 0.000 0.000 0.272 86 A C -0.260 177.309 177.584 -0.026 0.000 1.723 86 A CA 0.179 52.196 52.037 -0.034 0.000 1.413 86 A CB -0.518 18.468 19.000 -0.023 0.000 1.112 86 A HN 0.645 nan 8.150 nan 0.000 0.606 87 L N 0.188 121.400 121.223 -0.018 0.000 2.376 87 L HA 0.860 5.200 4.340 0.000 0.000 0.258 87 L C -0.030 176.863 176.870 0.038 0.000 1.013 87 L CA -0.734 54.116 54.840 0.018 0.000 0.822 87 L CB 2.362 44.435 42.059 0.024 0.000 1.388 87 L HN 0.447 nan 8.230 nan 0.000 0.413 88 A N 1.271 124.140 122.820 0.081 0.000 2.539 88 A HA 0.673 4.993 4.320 0.000 0.000 0.296 88 A C -0.940 176.728 177.584 0.141 0.000 1.073 88 A CA -0.707 51.385 52.037 0.091 0.000 0.700 88 A CB 1.806 20.831 19.000 0.042 0.000 1.296 88 A HN 0.717 nan 8.150 nan 0.000 0.405 89 R N 0.218 120.809 120.500 0.152 0.000 2.640 89 R HA 0.211 4.551 4.340 0.000 0.000 0.270 89 R C 0.919 177.202 176.300 -0.029 0.000 1.024 89 R CA 1.066 57.212 56.100 0.076 0.000 1.085 89 R CB 0.382 30.727 30.300 0.074 0.000 0.963 89 R HN 0.869 nan 8.270 nan 0.000 0.426 90 T N -1.653 112.836 114.554 -0.108 0.000 3.044 90 T HA 0.395 4.745 4.350 0.000 0.000 0.260 90 T C 0.225 174.824 174.700 -0.168 0.000 1.019 90 T CA -0.090 61.947 62.100 -0.105 0.000 0.921 90 T CB 0.676 69.490 68.868 -0.091 0.000 1.053 90 T HN 0.550 nan 8.240 nan 0.000 0.533 91 A N 0.901 123.611 122.820 -0.183 0.000 2.566 91 A HA 0.707 5.027 4.320 0.000 0.000 0.292 91 A C 0.610 178.109 177.584 -0.141 0.000 1.112 91 A CA -0.294 51.574 52.037 -0.282 0.000 0.707 91 A CB 1.281 19.901 19.000 -0.634 0.000 1.302 91 A HN 0.653 nan 8.150 nan 0.000 0.409 92 V N -0.940 118.893 119.914 -0.136 0.000 3.633 92 V HA 0.381 4.501 4.120 0.000 0.000 0.283 92 V C 0.386 176.477 176.094 -0.005 0.000 1.305 92 V CA 1.022 63.289 62.300 -0.054 0.000 1.153 92 V CB -1.393 30.398 31.823 -0.053 0.000 0.950 92 V HN 1.241 nan 8.190 nan 0.000 0.432 93 S N -0.099 115.619 115.700 0.030 0.000 2.627 93 S HA 0.586 5.056 4.470 0.000 0.000 0.283 93 S C -0.428 174.298 174.600 0.209 0.000 1.127 93 S CA -0.663 57.606 58.200 0.114 0.000 0.863 93 S CB 1.776 65.057 63.200 0.135 0.000 1.121 93 S HN 0.689 nan 8.310 nan 0.000 0.479 94 E N -0.279 120.015 120.200 0.156 0.000 2.404 94 E HA 0.455 4.805 4.350 0.000 0.000 0.261 94 E C 0.900 177.563 176.600 0.104 0.000 1.074 94 E CA -0.215 56.264 56.400 0.132 0.000 0.917 94 E CB -0.057 29.686 29.700 0.072 0.000 0.965 94 E HN 1.612 nan 8.360 nan 0.000 0.433 95 G N 1.617 110.438 108.800 0.034 0.000 2.179 95 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 95 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 95 G C -0.349 174.325 174.900 -0.377 0.000 0.990 95 G CA -0.136 44.859 45.100 -0.174 0.000 0.646 95 G HN 0.425 nan 8.290 nan 0.000 0.517 96 F N 0.996 120.891 119.950 -0.092 0.000 2.509 96 F HA 0.685 5.212 4.527 0.000 0.000 0.334 96 F C -1.616 174.022 175.800 -0.269 0.000 1.060 96 F CA -2.351 55.562 58.000 -0.145 0.000 0.997 96 F CB 0.949 39.862 39.000 -0.144 0.000 1.271 96 F HN -0.164 nan 8.300 nan 0.000 0.488 97 P HA 0.169 nan 4.420 nan 0.000 0.272 97 P C -1.573 175.530 177.300 -0.328 0.000 1.240 97 P CA -0.129 62.925 63.100 -0.077 0.000 0.791 97 P CB 0.322 32.035 31.700 0.023 0.000 0.978 98 H N -0.751 118.350 119.070 0.052 0.000 2.539 98 H HA 0.599 5.155 4.556 0.000 0.000 0.332 98 H C -0.219 175.125 175.328 0.027 0.000 1.031 98 H CA -0.667 55.401 56.048 0.033 0.000 1.206 98 H CB 0.984 30.756 29.762 0.017 0.000 1.446 98 H HN 0.392 nan 8.280 nan 0.000 0.496 99 A N 4.755 127.626 122.820 0.086 0.000 2.363 99 A HA 0.401 4.721 4.320 0.000 0.000 0.270 99 A C -2.373 175.237 177.584 0.043 0.000 1.121 99 A CA -1.633 50.437 52.037 0.055 0.000 0.800 99 A CB -0.021 18.994 19.000 0.024 0.000 1.052 99 A HN 0.465 nan 8.150 nan 0.000 0.493 100 P HA 0.024 nan 4.420 nan 0.000 0.262 100 P C 1.026 178.313 177.300 -0.021 0.000 1.182 100 P CA 0.588 63.675 63.100 -0.022 0.000 0.761 100 P CB 0.579 32.225 31.700 -0.091 0.000 0.795 101 T N -0.136 114.406 114.554 -0.019 0.000 3.081 101 T HA 0.233 4.583 4.350 0.000 0.000 0.255 101 T C 0.997 175.683 174.700 -0.024 0.000 1.113 101 T CA 0.739 62.830 62.100 -0.015 0.000 1.082 101 T CB -0.154 68.710 68.868 -0.008 0.000 0.939 101 T HN 0.450 nan 8.240 nan 0.000 0.506 102 G N 0.401 109.178 108.800 -0.038 0.000 3.253 102 G HA2 0.434 4.394 3.960 0.000 0.000 0.175 102 G HA3 0.434 4.394 3.960 0.000 0.000 0.175 102 G C -1.650 173.206 174.900 -0.072 0.000 1.098 102 G CA -0.401 44.675 45.100 -0.040 0.000 0.790 102 G HN 0.201 nan 8.290 nan 0.000 0.648 103 D N 1.169 121.528 120.400 -0.068 0.000 2.347 103 D HA 0.324 4.964 4.640 0.000 0.000 0.235 103 D C -1.213 174.991 176.300 -0.161 0.000 1.149 103 D CA -2.038 51.895 54.000 -0.111 0.000 0.850 103 D CB 2.003 42.770 40.800 -0.055 0.000 1.061 103 D HN -0.066 nan 8.370 nan 0.000 0.487 104 P HA -0.133 nan 4.420 nan 0.000 0.220 104 P C 1.728 178.888 177.300 -0.234 0.000 1.148 104 P CA 0.828 63.695 63.100 -0.388 0.000 0.803 104 P CB 0.243 31.402 31.700 -0.901 0.000 0.782 105 M N 0.099 119.556 119.600 -0.239 0.000 2.067 105 M HA -0.113 4.367 4.480 0.000 0.000 0.260 105 M C 1.888 178.277 176.300 0.149 0.000 1.069 105 M CA 1.759 57.010 55.300 -0.082 0.000 1.117 105 M CB -1.315 31.169 32.600 -0.193 0.000 1.334 105 M HN 0.010 nan 8.290 nan 0.000 0.407 106 K N 0.065 120.538 120.400 0.122 0.000 2.155 106 K HA -0.094 4.226 4.320 0.000 0.000 0.203 106 K C 1.222 177.915 176.600 0.155 0.000 1.052 106 K CA 1.045 57.426 56.287 0.157 0.000 0.948 106 K CB -0.427 32.128 32.500 0.090 0.000 0.728 106 K HN 0.339 nan 8.250 nan 0.000 0.448 107 D N 0.144 120.604 120.400 0.100 0.000 2.348 107 D HA 0.035 4.676 4.640 0.000 0.000 0.211 107 D C 0.648 177.041 176.300 0.155 0.000 0.998 107 D CA 0.638 54.700 54.000 0.104 0.000 0.873 107 D CB 0.137 40.947 40.800 0.018 0.000 0.925 107 D HN 0.358 nan 8.370 nan 0.000 0.524 108 G N 1.108 110.026 108.800 0.197 0.000 2.353 108 G HA2 -0.131 3.829 3.960 0.000 0.000 0.294 108 G HA3 -0.131 3.829 3.960 0.000 0.000 0.294 108 G C 0.280 175.166 174.900 -0.024 0.000 1.077 108 G CA 0.526 45.766 45.100 0.233 0.000 1.098 108 G HN 0.441 nan 8.290 nan 0.000 0.511 109 V N -2.479 117.439 119.914 0.007 0.000 3.158 109 V HA 1.022 5.142 4.120 0.000 0.000 0.311 109 V C 1.542 177.689 176.094 0.088 0.000 1.181 109 V CA 0.224 62.514 62.300 -0.016 0.000 1.054 109 V CB 1.319 33.120 31.823 -0.037 0.000 1.085 109 V HN 2.365 nan 8.190 nan 0.000 0.446 110 G N 1.220 110.072 108.800 0.085 0.000 2.582 110 G HA2 -0.209 3.751 3.960 0.000 0.000 0.288 110 G HA3 -0.209 3.751 3.960 0.000 0.000 0.288 110 G C -0.961 173.996 174.900 0.095 0.000 1.247 110 G CA 0.489 45.670 45.100 0.134 0.000 0.972 110 G HN 1.008 nan 8.290 nan 0.000 0.557 111 P HA 0.113 nan 4.420 nan 0.000 0.228 111 P C 1.214 178.551 177.300 0.062 0.000 1.151 111 P CA 2.048 65.151 63.100 0.006 0.000 0.770 111 P CB -0.208 31.424 31.700 -0.112 0.000 0.786 112 A N -0.659 122.256 122.820 0.159 0.000 2.307 112 A HA 0.202 4.522 4.320 0.000 0.000 0.218 112 A C 1.065 178.755 177.584 0.176 0.000 1.228 112 A CA -0.032 52.098 52.037 0.156 0.000 0.857 112 A CB -0.637 18.462 19.000 0.164 0.000 0.897 112 A HN 0.099 nan 8.150 nan 0.000 0.495 113 S N 1.283 117.046 115.700 0.104 0.000 2.579 113 S HA 0.349 4.819 4.470 0.000 0.000 0.275 113 S C -0.178 174.505 174.600 0.137 0.000 1.345 113 S CA -0.016 58.197 58.200 0.021 0.000 1.031 113 S CB 0.160 63.331 63.200 -0.049 0.000 0.892 113 S HN 0.649 nan 8.310 nan 0.000 0.529 114 W N 0.959 122.275 121.300 0.027 0.000 2.962 114 W HA 0.697 5.357 4.660 0.000 0.000 0.341 114 W C -0.980 175.545 176.519 0.010 0.000 1.155 114 W CA -1.217 56.141 57.345 0.022 0.000 1.165 114 W CB 0.460 29.935 29.460 0.026 0.000 1.435 114 W HN 0.525 nan 8.180 nan 0.000 0.546 115 V N 1.583 121.660 119.914 0.272 0.000 2.713 115 V HA 0.773 4.893 4.120 0.000 0.000 0.307 115 V C 0.322 176.638 176.094 0.369 0.000 1.052 115 V CA -0.377 62.026 62.300 0.172 0.000 0.967 115 V CB 1.319 33.175 31.823 0.055 0.000 1.019 115 V HN 0.886 nan 8.190 nan 0.000 0.459 116 A N 5.909 128.881 122.820 0.254 0.000 3.051 116 A HA 0.336 4.656 4.320 0.000 0.000 0.257 116 A C 0.836 178.517 177.584 0.162 0.000 1.785 116 A CA -0.308 51.906 52.037 0.294 0.000 1.420 116 A CB -1.002 18.122 19.000 0.206 0.000 1.063 116 A HN 0.816 nan 8.150 nan 0.000 0.630 117 R N 0.203 120.793 120.500 0.149 0.000 2.726 117 R HA 0.164 4.504 4.340 0.000 0.000 0.272 117 R C 0.411 176.751 176.300 0.066 0.000 1.097 117 R CA -0.507 55.644 56.100 0.086 0.000 1.198 117 R CB 0.440 30.785 30.300 0.076 0.000 1.114 117 R HN 0.625 nan 8.270 nan 0.000 0.550 118 R N 0.842 121.369 120.500 0.045 0.000 2.640 118 R HA -0.120 4.220 4.340 0.000 0.000 0.270 118 R C 0.082 176.396 176.300 0.023 0.000 1.024 118 R CA 0.425 56.545 56.100 0.034 0.000 1.085 118 R CB 0.193 30.511 30.300 0.030 0.000 0.963 118 R HN 0.422 nan 8.270 nan 0.000 0.426 119 D N 4.417 124.825 120.400 0.014 0.000 3.085 119 D HA 0.167 4.807 4.640 0.000 0.000 0.243 119 D C -0.888 175.411 176.300 -0.000 0.000 1.232 119 D CA 0.178 54.175 54.000 -0.004 0.000 0.913 119 D CB -0.236 40.556 40.800 -0.014 0.000 1.108 119 D HN 0.278 nan 8.370 nan 0.000 0.468 120 L N 0.690 121.919 121.223 0.009 0.000 2.371 120 L HA 0.532 4.872 4.340 0.000 0.000 0.262 120 L C -2.311 174.570 176.870 0.019 0.000 1.006 120 L CA -2.310 52.538 54.840 0.013 0.000 0.818 120 L CB 2.659 44.730 42.059 0.019 0.000 1.354 120 L HN -0.110 nan 8.230 nan 0.000 0.415 121 P HA 0.067 nan 4.420 nan 0.000 0.275 121 P C -0.843 176.478 177.300 0.035 0.000 1.228 121 P CA -0.291 62.829 63.100 0.034 0.000 0.786 121 P CB 0.634 32.356 31.700 0.036 0.000 0.927 122 E N 1.763 121.991 120.200 0.048 0.000 2.413 122 E HA 0.115 4.465 4.350 0.000 0.000 0.263 122 E C -0.667 175.952 176.600 0.031 0.000 1.015 122 E CA -0.114 56.314 56.400 0.047 0.000 0.916 122 E CB 0.143 29.877 29.700 0.056 0.000 0.947 122 E HN 0.343 nan 8.360 nan 0.000 0.440 123 L N 3.630 124.866 121.223 0.022 0.000 2.334 123 L HA 0.310 4.651 4.340 0.000 0.000 0.273 123 L C 0.146 177.023 176.870 0.011 0.000 1.013 123 L CA -1.187 53.625 54.840 -0.047 0.000 0.816 123 L CB 1.436 43.350 42.059 -0.242 0.000 1.278 123 L HN 0.707 nan 8.230 nan 0.000 0.431 124 D N 0.928 121.330 120.400 0.003 0.000 2.398 124 D HA 0.081 4.721 4.640 0.000 0.000 0.264 124 D C 1.287 177.632 176.300 0.075 0.000 1.263 124 D CA -0.119 53.918 54.000 0.061 0.000 1.037 124 D CB 0.436 41.298 40.800 0.104 0.000 1.101 124 D HN 0.550 nan 8.370 nan 0.000 0.551 125 G N -1.865 106.966 108.800 0.052 0.000 2.470 125 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 125 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 125 G C 0.989 175.808 174.900 -0.133 0.000 1.121 125 G CA 0.800 45.876 45.100 -0.040 0.000 0.766 125 G HN 0.629 nan 8.290 nan 0.000 0.553 126 H N -1.079 118.009 119.070 0.030 0.000 2.551 126 H HA 0.363 4.919 4.556 0.000 0.000 0.271 126 H C 1.936 177.053 175.328 -0.351 0.000 0.984 126 H CA 0.321 56.319 56.048 -0.084 0.000 1.164 126 H CB 0.646 30.389 29.762 -0.031 0.000 1.437 126 H HN 0.355 nan 8.280 nan 0.000 0.550 127 G N 0.510 109.100 108.800 -0.351 0.000 2.141 127 G HA2 -0.267 3.694 3.960 0.000 0.000 0.242 127 G HA3 -0.267 3.694 3.960 0.000 0.000 0.242 127 G C -0.224 174.359 174.900 -0.528 0.000 0.982 127 G CA -0.183 44.471 45.100 -0.743 0.000 0.662 127 G HN 0.425 nan 8.290 nan 0.000 0.527 128 H N 0.392 119.402 119.070 -0.100 0.000 2.482 128 H HA 0.364 4.920 4.556 0.000 0.000 0.344 128 H C 0.625 175.911 175.328 -0.070 0.000 1.151 128 H CA -0.849 55.159 56.048 -0.067 0.000 1.300 128 H CB 0.565 30.313 29.762 -0.024 0.000 1.494 128 H HN 0.117 nan 8.280 nan 0.000 0.542 129 N N 1.668 120.412 118.700 0.073 0.000 2.359 129 N HA -0.097 4.643 4.740 0.000 0.000 0.261 129 N C 1.353 176.878 175.510 0.024 0.000 1.267 129 N CA 0.279 53.343 53.050 0.024 0.000 0.864 129 N CB 0.952 39.441 38.487 0.004 0.000 1.063 129 N HN 0.618 nan 8.380 nan 0.000 0.474 130 K N 2.440 122.858 120.400 0.030 0.000 2.103 130 K HA 0.058 4.378 4.320 0.000 0.000 0.204 130 K C 0.060 176.667 176.600 0.011 0.000 1.052 130 K CA 0.869 57.176 56.287 0.033 0.000 0.945 130 K CB 0.219 32.748 32.500 0.050 0.000 0.722 130 K HN 0.514 nan 8.250 nan 0.000 0.443 131 I N 1.871 122.466 120.570 0.042 0.000 2.378 131 I HA 0.243 4.413 4.170 0.000 0.000 0.291 131 I C -0.796 175.312 176.117 -0.015 0.000 0.992 131 I CA -0.674 60.673 61.300 0.079 0.000 1.154 131 I CB 1.891 40.043 38.000 0.253 0.000 1.315 131 I HN -0.022 nan 8.210 nan 0.000 0.448 132 K N 6.970 127.259 120.400 -0.185 0.000 2.477 132 K HA 0.497 4.817 4.320 0.000 0.000 0.255 132 K C -2.714 173.445 176.600 -0.734 0.000 0.952 132 K CA -1.781 54.221 56.287 -0.475 0.000 0.826 132 K CB 2.568 34.836 32.500 -0.388 0.000 1.331 132 K HN 0.205 nan 8.250 nan 0.000 0.437 133 P HA -0.026 nan 4.420 nan 0.000 0.268 133 P C 0.308 177.301 177.300 -0.511 0.000 1.204 133 P CA 0.191 62.582 63.100 -1.182 0.000 0.768 133 P CB 0.694 31.726 31.700 -1.113 0.000 0.842 134 M N 3.765 123.194 119.600 -0.284 0.000 2.144 134 M HA -0.226 4.254 4.480 0.000 0.000 0.260 134 M C 1.963 178.209 176.300 -0.089 0.000 1.067 134 M CA 2.039 57.261 55.300 -0.131 0.000 1.095 134 M CB -0.309 32.290 32.600 -0.002 0.000 1.365 134 M HN 0.307 nan 8.290 nan 0.000 0.406 135 K N -0.633 119.705 120.400 -0.104 0.000 2.280 135 K HA -0.066 4.254 4.320 0.000 0.000 0.202 135 K C 1.260 177.810 176.600 -0.083 0.000 1.047 135 K CA 1.452 57.702 56.287 -0.062 0.000 0.942 135 K CB -0.364 32.107 32.500 -0.047 0.000 0.739 135 K HN 0.358 nan 8.250 nan 0.000 0.457 136 A N 0.850 123.579 122.820 -0.152 0.000 2.345 136 A HA 0.438 4.758 4.320 0.000 0.000 0.225 136 A C 0.686 178.188 177.584 -0.137 0.000 1.243 136 A CA 0.013 51.961 52.037 -0.150 0.000 0.875 136 A CB 0.201 19.074 19.000 -0.211 0.000 0.929 136 A HN 0.357 nan 8.150 nan 0.000 0.502 137 A N 0.753 123.507 122.820 -0.110 0.000 2.394 137 A HA 0.670 4.990 4.320 0.000 0.000 0.333 137 A C 0.567 178.243 177.584 0.153 0.000 1.397 137 A CA 0.060 52.053 52.037 -0.073 0.000 0.884 137 A CB -0.439 18.381 19.000 -0.300 0.000 1.147 137 A HN 1.181 nan 8.150 nan 0.000 0.505 138 A N 1.538 124.427 122.820 0.116 0.000 2.580 138 A HA 0.415 4.735 4.320 0.000 0.000 0.244 138 A C 1.725 179.419 177.584 0.184 0.000 1.045 138 A CA 1.127 53.232 52.037 0.115 0.000 0.761 138 A CB -0.543 18.487 19.000 0.049 0.000 0.962 138 A HN 2.634 nan 8.150 nan 0.000 0.512 139 G N 1.485 110.356 108.800 0.117 0.000 2.245 139 G HA2 -0.277 3.683 3.960 0.000 0.000 0.264 139 G HA3 -0.277 3.683 3.960 0.000 0.000 0.264 139 G C 0.112 175.065 174.900 0.090 0.000 0.985 139 G CA 0.531 45.670 45.100 0.064 0.000 0.625 139 G HN 0.748 nan 8.290 nan 0.000 0.536 140 F N 3.200 123.200 119.950 0.083 0.000 2.443 140 F HA 0.601 5.128 4.527 0.000 0.000 0.353 140 F C 1.254 177.134 175.800 0.134 0.000 1.101 140 F CA 0.569 58.601 58.000 0.053 0.000 1.226 140 F CB 0.687 39.676 39.000 -0.017 0.000 1.140 140 F HN 0.462 nan 8.300 nan 0.000 0.557 141 H N -0.390 118.750 119.070 0.117 0.000 3.014 141 H HA 0.405 4.961 4.556 0.000 0.000 0.337 141 H C -1.519 173.854 175.328 0.076 0.000 1.320 141 H CA -1.200 54.895 56.048 0.078 0.000 1.128 141 H CB 0.341 30.117 29.762 0.024 0.000 1.862 141 H HN 0.254 nan 8.280 nan 0.000 0.536 142 V N 1.789 121.781 119.914 0.130 0.000 2.485 142 V HA -0.025 4.095 4.120 0.000 0.000 0.287 142 V C 1.222 177.377 176.094 0.100 0.000 1.022 142 V CA 0.674 63.016 62.300 0.070 0.000 1.067 142 V CB 0.924 32.799 31.823 0.087 0.000 0.967 142 V HN 0.933 nan 8.190 nan 0.000 0.479 143 S N 2.987 118.687 115.700 -0.000 0.000 2.499 143 S HA 0.571 5.041 4.470 0.000 0.000 0.225 143 S C 0.437 175.060 174.600 0.039 0.000 1.050 143 S CA 0.605 58.806 58.200 0.002 0.000 0.928 143 S CB 0.306 63.456 63.200 -0.085 0.000 0.803 143 S HN 1.064 nan 8.310 nan 0.000 0.506 144 A N -0.847 121.991 122.820 0.030 0.000 2.597 144 A HA 0.634 4.954 4.320 0.000 0.000 0.292 144 A C 0.070 177.672 177.584 0.029 0.000 1.057 144 A CA -0.087 51.967 52.037 0.029 0.000 0.674 144 A CB 0.280 19.292 19.000 0.019 0.000 1.278 144 A HN 1.353 nan 8.150 nan 0.000 0.416 145 G N 0.101 108.918 108.800 0.029 0.000 2.756 145 G HA2 0.343 4.303 3.960 0.000 0.000 0.678 145 G HA3 0.343 4.303 3.960 0.000 0.000 0.678 145 G C -0.381 174.539 174.900 0.034 0.000 1.349 145 G CA 0.006 45.123 45.100 0.029 0.000 0.847 145 G HN 1.917 nan 8.290 nan 0.000 0.548 146 K N 0.539 120.959 120.400 0.034 0.000 2.412 146 K HA 0.278 4.598 4.320 0.000 0.000 0.284 146 K C 0.638 177.264 176.600 0.043 0.000 1.046 146 K CA -0.193 56.116 56.287 0.036 0.000 0.999 146 K CB 0.367 32.888 32.500 0.034 0.000 0.941 146 K HN 0.660 nan 8.250 nan 0.000 0.474 147 N N 6.323 125.051 118.700 0.046 0.000 2.431 147 N HA 0.047 4.787 4.740 0.000 0.000 0.265 147 N C -1.861 173.681 175.510 0.053 0.000 1.184 147 N CA -1.790 51.292 53.050 0.054 0.000 0.943 147 N CB 0.922 39.443 38.487 0.056 0.000 1.080 147 N HN 0.480 nan 8.380 nan 0.000 0.477 148 P HA 0.060 nan 4.420 nan 0.000 0.236 148 P C 0.373 177.710 177.300 0.062 0.000 1.177 148 P CA 0.305 63.441 63.100 0.061 0.000 0.773 148 P CB 0.353 32.095 31.700 0.070 0.000 0.878 149 I N 0.595 121.204 120.570 0.065 0.000 2.587 149 I HA 0.143 4.313 4.170 0.000 0.000 0.284 149 I C 1.612 177.759 176.117 0.049 0.000 1.134 149 I CA 1.248 62.586 61.300 0.063 0.000 1.410 149 I CB -0.292 37.748 38.000 0.068 0.000 1.392 149 I HN 0.162 nan 8.210 nan 0.000 0.545 150 G N 5.191 114.018 108.800 0.045 0.000 2.213 150 G HA2 -0.224 3.736 3.960 0.000 0.000 0.236 150 G HA3 -0.224 3.736 3.960 0.000 0.000 0.236 150 G C 0.212 175.129 174.900 0.028 0.000 0.991 150 G CA -0.597 44.522 45.100 0.033 0.000 0.629 150 G HN 0.450 nan 8.290 nan 0.000 0.517 151 L N 2.944 124.188 121.223 0.034 0.000 2.426 151 L HA 0.345 4.685 4.340 0.000 0.000 0.271 151 L C -1.354 175.529 176.870 0.020 0.000 1.169 151 L CA -1.784 53.074 54.840 0.030 0.000 0.836 151 L CB 0.553 42.636 42.059 0.040 0.000 1.112 151 L HN 0.012 nan 8.230 nan 0.000 0.465 152 P HA 0.049 nan 4.420 nan 0.000 0.268 152 P C -0.842 176.453 177.300 -0.008 0.000 1.205 152 P CA -0.138 62.957 63.100 -0.008 0.000 0.771 152 P CB 0.942 32.637 31.700 -0.008 0.000 0.858 153 V N 4.395 124.278 119.914 -0.052 0.000 2.370 153 V HA 0.399 4.519 4.120 0.000 0.000 0.283 153 V C 0.729 176.738 176.094 -0.142 0.000 1.023 153 V CA -0.543 61.718 62.300 -0.066 0.000 0.857 153 V CB 1.128 32.910 31.823 -0.069 0.000 0.985 153 V HN 0.506 nan 8.190 nan 0.000 0.443 154 R N 2.595 123.058 120.500 -0.061 0.000 2.514 154 R HA 0.673 5.013 4.340 0.000 0.000 0.301 154 R C 0.316 176.550 176.300 -0.110 0.000 0.962 154 R CA -0.272 55.800 56.100 -0.047 0.000 0.882 154 R CB 1.718 32.097 30.300 0.131 0.000 1.143 154 R HN 0.901 nan 8.270 nan 0.000 0.452 155 G N 0.722 109.485 108.800 -0.062 0.000 2.547 155 G HA2 0.136 4.096 3.960 0.000 0.000 0.291 155 G HA3 0.136 4.096 3.960 0.000 0.000 0.291 155 G C 0.987 175.897 174.900 0.017 0.000 1.211 155 G CA -0.480 44.653 45.100 0.055 0.000 0.950 155 G HN 0.968 nan 8.290 nan 0.000 0.504 156 C N -0.768 118.562 119.300 0.049 0.000 2.449 156 C HA 0.029 4.489 4.460 0.000 0.000 0.283 156 C C 1.563 176.630 174.990 0.129 0.000 1.453 156 C CA 0.697 59.787 59.018 0.119 0.000 1.779 156 C CB -0.929 26.866 27.740 0.091 0.000 1.779 156 C HN 0.641 nan 8.230 nan 0.000 0.546 157 D N 0.973 121.435 120.400 0.103 0.000 2.319 157 D HA 0.030 4.670 4.640 0.000 0.000 0.230 157 D C 1.182 177.530 176.300 0.079 0.000 1.094 157 D CA -0.070 53.979 54.000 0.081 0.000 0.856 157 D CB -0.792 40.049 40.800 0.068 0.000 0.915 157 D HN 0.672 nan 8.370 nan 0.000 0.517 158 L N -1.191 120.101 121.223 0.116 0.000 4.179 158 L HA -0.211 4.130 4.340 0.000 0.000 0.418 158 L C -0.336 176.569 176.870 0.059 0.000 1.168 158 L CA 0.861 55.767 54.840 0.110 0.000 0.972 158 L CB -1.575 40.532 42.059 0.080 0.000 2.005 158 L HN 0.123 nan 8.230 nan 0.000 0.935 159 E N 0.702 120.923 120.200 0.034 0.000 2.214 159 E HA 0.491 4.841 4.350 0.000 0.000 0.274 159 E C 0.282 176.849 176.600 -0.054 0.000 0.977 159 E CA -0.911 55.487 56.400 -0.005 0.000 0.827 159 E CB 1.850 31.546 29.700 -0.007 0.000 1.130 159 E HN -0.024 nan 8.360 nan 0.000 0.394 160 I N 1.957 122.486 120.570 -0.069 0.000 2.452 160 I HA 0.025 4.195 4.170 0.000 0.000 0.287 160 I C 1.152 177.144 176.117 -0.207 0.000 1.079 160 I CA 0.213 61.440 61.300 -0.121 0.000 1.387 160 I CB 0.304 38.258 38.000 -0.076 0.000 1.404 160 I HN 0.560 nan 8.210 nan 0.000 0.522 161 A N 4.850 127.436 122.820 -0.391 0.000 2.220 161 A HA 0.608 4.928 4.320 0.000 0.000 0.211 161 A C 0.984 178.323 177.584 -0.407 0.000 1.176 161 A CA 0.729 52.417 52.037 -0.581 0.000 0.834 161 A CB 0.164 18.270 19.000 -1.490 0.000 0.868 161 A HN 0.883 nan 8.150 nan 0.000 0.488 162 G N -0.452 108.179 108.800 -0.282 0.000 2.323 162 G HA2 0.433 4.393 3.960 0.000 0.000 0.291 162 G HA3 0.433 4.393 3.960 0.000 0.000 0.291 162 G C -1.636 173.207 174.900 -0.095 0.000 1.278 162 G CA -0.276 44.733 45.100 -0.152 0.000 0.860 162 G HN 0.599 nan 8.290 nan 0.000 0.504 163 K N -0.794 119.581 120.400 -0.042 0.000 2.464 163 K HA 0.733 5.053 4.320 0.000 0.000 0.253 163 K C -0.933 175.679 176.600 0.020 0.000 0.933 163 K CA -0.946 55.334 56.287 -0.010 0.000 0.801 163 K CB 2.802 35.300 32.500 -0.004 0.000 1.271 163 K HN 0.399 nan 8.250 nan 0.000 0.430 164 V N 2.885 122.820 119.914 0.036 0.000 2.479 164 V HA -0.008 4.112 4.120 0.000 0.000 0.281 164 V C 1.109 177.241 176.094 0.064 0.000 1.031 164 V CA -0.181 62.156 62.300 0.062 0.000 1.038 164 V CB 0.847 32.713 31.823 0.072 0.000 0.981 164 V HN 0.782 nan 8.190 nan 0.000 0.478 165 V N -0.026 119.936 119.914 0.079 0.000 3.643 165 V HA 0.500 4.620 4.120 0.000 0.000 0.280 165 V C 0.264 176.422 176.094 0.107 0.000 1.351 165 V CA 0.462 62.810 62.300 0.080 0.000 1.073 165 V CB 0.488 32.353 31.823 0.070 0.000 0.863 165 V HN 0.790 nan 8.190 nan 0.000 0.436 166 D N -1.039 119.450 120.400 0.149 0.000 2.725 166 D HA 0.504 5.145 4.640 0.000 0.000 0.292 166 D C -1.602 174.841 176.300 0.238 0.000 1.288 166 D CA -0.411 53.694 54.000 0.175 0.000 0.784 166 D CB 2.172 43.088 40.800 0.193 0.000 1.308 166 D HN 0.140 nan 8.370 nan 0.000 0.429 167 I N 0.870 121.571 120.570 0.219 0.000 2.474 167 I HA 0.390 4.560 4.170 0.000 0.000 0.294 167 I C -0.674 175.625 176.117 0.303 0.000 1.005 167 I CA -0.763 60.694 61.300 0.261 0.000 1.113 167 I CB 1.601 39.696 38.000 0.158 0.000 1.289 167 I HN 0.182 nan 8.210 nan 0.000 0.436 168 W N 6.476 127.831 121.300 0.091 0.000 2.316 168 W HA 0.510 5.170 4.660 -0.000 0.000 0.308 168 W C -0.254 176.304 176.519 0.065 0.000 1.106 168 W CA -0.728 56.668 57.345 0.085 0.000 1.262 168 W CB 1.235 30.791 29.460 0.160 0.000 1.233 168 W HN 0.132 nan 8.180 nan 0.000 0.447 169 V N 0.670 120.614 119.914 0.051 0.000 2.630 169 V HA 0.428 4.548 4.120 0.000 0.000 0.305 169 V C -0.068 175.983 176.094 -0.072 0.000 1.046 169 V CA -1.066 61.212 62.300 -0.038 0.000 0.934 169 V CB 1.930 33.642 31.823 -0.186 0.000 1.003 169 V HN 0.458 nan 8.190 nan 0.000 0.451 170 D N 2.275 122.662 120.400 -0.023 0.000 2.339 170 D HA 0.281 4.921 4.640 0.000 0.000 0.256 170 D C 0.869 177.115 176.300 -0.090 0.000 1.214 170 D CA 0.225 54.213 54.000 -0.021 0.000 0.877 170 D CB 1.427 42.242 40.800 0.025 0.000 1.111 170 D HN 0.629 nan 8.370 nan 0.000 0.478 171 I N 5.888 126.372 120.570 -0.144 0.000 2.235 171 I HA -0.103 4.067 4.170 0.000 0.000 0.241 171 I C -0.528 175.658 176.117 0.116 0.000 1.085 171 I CA 0.275 61.471 61.300 -0.174 0.000 1.378 171 I CB -0.800 37.063 38.000 -0.228 0.000 1.076 171 I HN 0.431 nan 8.210 nan 0.000 0.415 172 P HA -0.172 nan 4.420 nan 0.000 0.218 172 P C 0.809 178.182 177.300 0.120 0.000 1.149 172 P CA 1.601 64.780 63.100 0.131 0.000 0.817 172 P CB -0.104 31.660 31.700 0.106 0.000 0.785 173 E N -0.462 119.796 120.200 0.097 0.000 2.463 173 E HA 0.048 4.398 4.350 0.000 0.000 0.193 173 E C -0.088 176.574 176.600 0.103 0.000 1.041 173 E CA -0.205 56.245 56.400 0.083 0.000 0.879 173 E CB -0.178 29.554 29.700 0.054 0.000 0.997 173 E HN 0.298 nan 8.360 nan 0.000 0.478 174 Q N 0.669 120.573 119.800 0.174 0.000 2.437 174 Q HA -0.210 4.130 4.340 0.000 0.000 0.354 174 Q C -0.516 175.569 176.000 0.142 0.000 1.402 174 Q CA 0.695 56.647 55.803 0.248 0.000 1.020 174 Q CB -1.072 27.785 28.738 0.198 0.000 1.220 174 Q HN 0.347 nan 8.270 nan 0.000 0.368 175 M N -0.155 119.507 119.600 0.103 0.000 2.433 175 M HA 0.556 5.036 4.480 0.000 0.000 0.290 175 M C -1.060 175.271 176.300 0.050 0.000 1.173 175 M CA -0.471 54.864 55.300 0.059 0.000 0.905 175 M CB 2.212 34.833 32.600 0.035 0.000 1.692 175 M HN 0.242 nan 8.290 nan 0.000 0.462 176 A N 3.657 126.504 122.820 0.044 0.000 2.404 176 A HA 0.421 4.741 4.320 0.000 0.000 0.273 176 A C 0.529 178.118 177.584 0.007 0.000 1.144 176 A CA -0.145 51.922 52.037 0.051 0.000 0.806 176 A CB 0.228 19.262 19.000 0.057 0.000 1.080 176 A HN 0.981 nan 8.150 nan 0.000 0.509 177 R N 1.383 121.901 120.500 0.029 0.000 2.167 177 R HA 0.258 4.598 4.340 0.000 0.000 0.201 177 R C -0.796 175.247 176.300 -0.428 0.000 1.024 177 R CA 0.775 56.771 56.100 -0.173 0.000 1.053 177 R CB 0.297 30.539 30.300 -0.098 0.000 0.987 177 R HN 0.671 nan 8.270 nan 0.000 0.493 178 F N 0.082 120.086 119.950 0.091 0.000 2.626 178 F HA 0.441 4.968 4.527 0.000 0.000 0.311 178 F C -0.424 175.419 175.800 0.072 0.000 1.088 178 F CA -1.022 56.996 58.000 0.030 0.000 0.949 178 F CB 1.433 40.375 39.000 -0.097 0.000 1.322 178 F HN -0.300 nan 8.300 nan 0.000 0.461 179 L N 1.418 122.791 121.223 0.249 0.000 2.289 179 L HA 0.424 4.764 4.340 0.000 0.000 0.285 179 L C -0.201 176.736 176.870 0.112 0.000 1.049 179 L CA -0.557 54.394 54.840 0.186 0.000 0.804 179 L CB 1.620 43.762 42.059 0.139 0.000 1.195 179 L HN 0.641 nan 8.230 nan 0.000 0.428 180 E N 2.661 122.939 120.200 0.130 0.000 2.200 180 E HA 0.401 4.751 4.350 0.000 0.000 0.283 180 E C -1.439 175.202 176.600 0.069 0.000 1.015 180 E CA -0.559 55.862 56.400 0.035 0.000 0.819 180 E CB 1.404 31.221 29.700 0.196 0.000 1.081 180 E HN 0.305 nan 8.360 nan 0.000 0.397 181 V N 4.772 124.710 119.914 0.040 0.000 2.448 181 V HA 0.226 4.346 4.120 0.000 0.000 0.295 181 V C -0.189 175.928 176.094 0.038 0.000 1.025 181 V CA -0.782 61.555 62.300 0.061 0.000 0.859 181 V CB 1.540 33.433 31.823 0.117 0.000 0.988 181 V HN 0.753 nan 8.190 nan 0.000 0.431 182 E N 4.510 124.726 120.200 0.026 0.000 2.227 182 E HA 0.551 4.901 4.350 0.000 0.000 0.282 182 E C -1.045 175.552 176.600 -0.006 0.000 1.015 182 E CA -0.500 55.908 56.400 0.012 0.000 0.823 182 E CB 1.086 30.795 29.700 0.014 0.000 1.081 182 E HN 0.585 nan 8.360 nan 0.000 0.396 183 L N 3.732 124.951 121.223 -0.006 0.000 2.400 183 L HA 0.262 4.602 4.340 0.000 0.000 0.264 183 L C 1.468 178.325 176.870 -0.022 0.000 1.061 183 L CA -0.709 54.120 54.840 -0.018 0.000 0.799 183 L CB 0.607 42.668 42.059 0.004 0.000 1.240 183 L HN 0.612 nan 8.230 nan 0.000 0.461 184 K N 1.202 121.584 120.400 -0.030 0.000 2.127 184 K HA -0.232 4.088 4.320 0.000 0.000 0.208 184 K C 1.259 177.851 176.600 -0.014 0.000 1.047 184 K CA 2.198 58.471 56.287 -0.024 0.000 0.927 184 K CB -0.174 32.311 32.500 -0.025 0.000 0.716 184 K HN 0.750 nan 8.250 nan 0.000 0.450 185 D N -1.823 118.571 120.400 -0.010 0.000 2.340 185 D HA 0.076 4.716 4.640 0.000 0.000 0.220 185 D C 1.150 177.445 176.300 -0.008 0.000 1.039 185 D CA 0.769 54.764 54.000 -0.008 0.000 0.866 185 D CB 0.054 40.849 40.800 -0.008 0.000 0.913 185 D HN 0.424 nan 8.370 nan 0.000 0.523 186 G N 0.086 108.882 108.800 -0.007 0.000 2.234 186 G HA2 -0.289 3.671 3.960 0.000 0.000 0.235 186 G HA3 -0.289 3.671 3.960 0.000 0.000 0.235 186 G C 0.501 175.399 174.900 -0.003 0.000 0.997 186 G CA 0.417 45.515 45.100 -0.004 0.000 0.623 186 G HN 0.817 nan 8.290 nan 0.000 0.514 187 S N 0.043 115.738 115.700 -0.008 0.000 2.655 187 S HA 0.770 5.240 4.470 0.000 0.000 0.265 187 S C 0.309 174.902 174.600 -0.011 0.000 1.240 187 S CA 0.813 59.005 58.200 -0.013 0.000 0.986 187 S CB 1.779 64.965 63.200 -0.024 0.000 0.985 187 S HN 1.719 nan 8.310 nan 0.000 0.562 188 T N -1.461 113.080 114.554 -0.022 0.000 2.907 188 T HA 0.800 5.150 4.350 0.000 0.000 0.290 188 T C -0.929 173.726 174.700 -0.074 0.000 1.066 188 T CA -1.120 60.964 62.100 -0.027 0.000 1.012 188 T CB 1.306 70.170 68.868 -0.007 0.000 1.184 188 T HN 0.635 nan 8.240 nan 0.000 0.522 189 R N 0.497 120.948 120.500 -0.080 0.000 2.771 189 R HA 0.556 4.896 4.340 0.000 0.000 0.274 189 R C -0.968 175.211 176.300 -0.202 0.000 0.987 189 R CA -0.943 55.070 56.100 -0.146 0.000 0.908 189 R CB 1.713 31.969 30.300 -0.074 0.000 1.213 189 R HN 0.715 nan 8.270 nan 0.000 0.468 190 L N 2.612 123.630 121.223 -0.342 0.000 2.312 190 L HA 0.529 4.869 4.340 0.000 0.000 0.281 190 L C -0.195 176.621 176.870 -0.091 0.000 1.070 190 L CA -0.726 53.884 54.840 -0.383 0.000 0.805 190 L CB 0.710 42.206 42.059 -0.939 0.000 1.174 190 L HN 0.249 nan 8.230 nan 0.000 0.434 191 L N 4.718 125.998 121.223 0.095 0.000 2.333 191 L HA 0.465 4.805 4.340 0.000 0.000 0.280 191 L C -2.245 174.791 176.870 0.276 0.000 1.004 191 L CA -1.784 53.152 54.840 0.160 0.000 0.820 191 L CB 1.917 44.039 42.059 0.106 0.000 1.247 191 L HN 0.308 nan 8.230 nan 0.000 0.416 192 P HA 0.011 nan 4.420 nan 0.000 0.262 192 P C 0.600 177.837 177.300 -0.105 0.000 1.182 192 P CA -0.189 62.827 63.100 -0.140 0.000 0.761 192 P CB 0.507 32.145 31.700 -0.103 0.000 0.795 193 M N 2.524 122.016 119.600 -0.181 0.000 2.202 193 M HA -0.173 4.307 4.480 0.000 0.000 0.262 193 M C 1.324 177.590 176.300 -0.056 0.000 1.063 193 M CA 2.047 57.301 55.300 -0.076 0.000 1.097 193 M CB -1.298 31.253 32.600 -0.081 0.000 1.382 193 M HN 0.391 nan 8.290 nan 0.000 0.413 194 Q N -1.377 118.371 119.800 -0.088 0.000 2.472 194 Q HA 0.066 4.406 4.340 0.000 0.000 0.208 194 Q C 1.056 177.038 176.000 -0.030 0.000 0.958 194 Q CA 0.728 56.498 55.803 -0.055 0.000 0.932 194 Q CB -0.011 28.686 28.738 -0.067 0.000 1.007 194 Q HN 0.356 nan 8.270 nan 0.000 0.508 195 M N -0.006 119.579 119.600 -0.025 0.000 2.496 195 M HA 0.253 4.733 4.480 0.000 0.000 0.330 195 M C -0.280 176.027 176.300 0.012 0.000 1.133 195 M CA -0.082 55.213 55.300 -0.009 0.000 0.964 195 M CB 0.511 33.101 32.600 -0.017 0.000 1.401 195 M HN -0.017 nan 8.290 nan 0.000 0.520 196 V N -1.595 118.334 119.914 0.025 0.000 2.914 196 V HA 0.661 4.781 4.120 0.000 0.000 0.314 196 V C -0.638 175.493 176.094 0.061 0.000 1.084 196 V CA -0.956 61.375 62.300 0.051 0.000 0.963 196 V CB 2.996 34.858 31.823 0.064 0.000 1.025 196 V HN 0.260 nan 8.190 nan 0.000 0.432 197 K N 2.832 123.287 120.400 0.093 0.000 2.425 197 K HA 0.629 4.949 4.320 0.000 0.000 0.259 197 K C -1.335 175.322 176.600 0.096 0.000 0.978 197 K CA -0.595 55.749 56.287 0.094 0.000 0.883 197 K CB 1.873 34.445 32.500 0.119 0.000 1.110 197 K HN 0.750 nan 8.250 nan 0.000 0.436 198 V N 5.386 125.341 119.914 0.070 0.000 2.427 198 V HA 0.120 4.240 4.120 0.000 0.000 0.268 198 V C 0.112 176.240 176.094 0.056 0.000 1.046 198 V CA -0.184 62.155 62.300 0.064 0.000 0.970 198 V CB 0.880 32.735 31.823 0.054 0.000 1.001 198 V HN 0.813 nan 8.190 nan 0.000 0.476 199 Q N 2.420 122.255 119.800 0.057 0.000 2.486 199 Q HA 0.374 4.714 4.340 0.000 0.000 0.274 199 Q C 1.252 177.274 176.000 0.036 0.000 1.076 199 Q CA -0.230 55.599 55.803 0.042 0.000 0.872 199 Q CB 1.568 30.331 28.738 0.041 0.000 1.383 199 Q HN 0.755 nan 8.270 nan 0.000 0.478 200 S N 0.270 115.986 115.700 0.027 0.000 2.399 200 S HA -0.148 4.322 4.470 0.000 0.000 0.231 200 S C 0.978 175.593 174.600 0.025 0.000 1.022 200 S CA 1.705 59.919 58.200 0.024 0.000 0.983 200 S CB -0.255 62.955 63.200 0.017 0.000 0.803 200 S HN 0.765 nan 8.310 nan 0.000 0.480 201 N N 1.367 120.083 118.700 0.026 0.000 2.159 201 N HA 0.169 4.909 4.740 0.000 0.000 0.217 201 N C 0.025 175.553 175.510 0.031 0.000 1.223 201 N CA -0.462 52.602 53.050 0.024 0.000 0.896 201 N CB 0.209 38.707 38.487 0.018 0.000 1.064 201 N HN 0.783 nan 8.380 nan 0.000 0.518 202 R N -1.900 118.625 120.500 0.042 0.000 2.741 202 R HA 0.568 4.908 4.340 0.000 0.000 0.276 202 R C -2.047 174.295 176.300 0.071 0.000 1.028 202 R CA -0.890 55.242 56.100 0.053 0.000 0.865 202 R CB 0.634 30.973 30.300 0.065 0.000 1.268 202 R HN -0.202 nan 8.270 nan 0.000 0.475 203 V N 1.196 121.156 119.914 0.077 0.000 2.435 203 V HA 0.347 4.467 4.120 0.000 0.000 0.290 203 V C -0.817 175.353 176.094 0.128 0.000 1.030 203 V CA -0.645 61.714 62.300 0.097 0.000 0.881 203 V CB 1.145 33.018 31.823 0.083 0.000 0.983 203 V HN 0.728 nan 8.190 nan 0.000 0.445 204 H N 3.291 122.398 119.070 0.061 0.000 2.459 204 H HA 0.676 5.233 4.556 0.000 0.000 0.332 204 H C -0.974 174.412 175.328 0.096 0.000 1.094 204 H CA -0.405 55.685 56.048 0.071 0.000 1.224 204 H CB 1.773 31.564 29.762 0.049 0.000 1.449 204 H HN 0.393 nan 8.280 nan 0.000 0.484 205 V N 5.980 125.623 119.914 -0.451 0.000 2.325 205 V HA 0.079 4.199 4.120 0.000 0.000 0.280 205 V C 0.878 176.819 176.094 -0.255 0.000 1.016 205 V CA -0.575 61.624 62.300 -0.168 0.000 0.818 205 V CB 0.956 32.843 31.823 0.106 0.000 1.019 205 V HN 0.907 nan 8.190 nan 0.000 0.434 206 N N 3.562 122.199 118.700 -0.106 0.000 2.244 206 N HA -0.110 4.630 4.740 0.000 0.000 0.183 206 N C 1.895 177.402 175.510 -0.004 0.000 1.016 206 N CA 1.438 54.494 53.050 0.010 0.000 0.866 206 N CB 0.136 38.674 38.487 0.085 0.000 0.980 206 N HN 0.781 nan 8.380 nan 0.000 0.430 207 A N -0.305 122.493 122.820 -0.035 0.000 2.067 207 A HA 0.162 4.482 4.320 0.000 0.000 0.217 207 A C 0.398 177.937 177.584 -0.075 0.000 1.156 207 A CA 0.614 52.617 52.037 -0.056 0.000 0.683 207 A CB 0.075 19.032 19.000 -0.072 0.000 0.808 207 A HN 0.178 nan 8.150 nan 0.000 0.455 208 L N 0.412 121.593 121.223 -0.070 0.000 2.386 208 L HA 0.374 4.714 4.340 0.000 0.000 0.271 208 L C 0.069 177.014 176.870 0.125 0.000 0.993 208 L CA -0.787 54.017 54.840 -0.059 0.000 0.819 208 L CB 2.279 44.132 42.059 -0.345 0.000 1.294 208 L HN 0.235 nan 8.230 nan 0.000 0.414 209 S N -0.267 115.516 115.700 0.137 0.000 2.617 209 S HA 0.152 4.622 4.470 0.000 0.000 0.269 209 S C 1.221 176.013 174.600 0.320 0.000 1.292 209 S CA -0.106 58.202 58.200 0.181 0.000 1.010 209 S CB 1.601 64.867 63.200 0.110 0.000 0.944 209 S HN 0.765 nan 8.310 nan 0.000 0.536 210 S N 0.888 116.721 115.700 0.220 0.000 2.387 210 S HA -0.252 4.218 4.470 0.000 0.000 0.230 210 S C 1.353 176.096 174.600 0.237 0.000 1.035 210 S CA 1.481 59.765 58.200 0.141 0.000 1.014 210 S CB -1.056 62.124 63.200 -0.033 0.000 0.836 210 S HN 0.924 nan 8.310 nan 0.000 0.466 211 D N 1.434 121.940 120.400 0.177 0.000 2.371 211 D HA -0.034 4.606 4.640 0.000 0.000 0.221 211 D C 1.707 178.118 176.300 0.185 0.000 0.986 211 D CA 0.429 54.516 54.000 0.144 0.000 0.899 211 D CB -0.360 40.496 40.800 0.094 0.000 0.902 211 D HN 0.484 nan 8.370 nan 0.000 0.530 212 L N -1.005 120.367 121.223 0.249 0.000 2.529 212 L HA 0.121 4.461 4.340 0.000 0.000 0.223 212 L C 1.749 178.772 176.870 0.254 0.000 1.113 212 L CA -0.120 54.856 54.840 0.228 0.000 0.861 212 L CB -0.235 41.908 42.059 0.141 0.000 1.012 212 L HN -0.167 nan 8.230 nan 0.000 0.461 213 F N 0.887 120.890 119.950 0.090 0.000 2.134 213 F HA -0.185 4.342 4.527 0.000 0.000 0.299 213 F C 2.649 178.439 175.800 -0.017 0.000 1.097 213 F CA 1.321 59.348 58.000 0.046 0.000 1.264 213 F CB -0.639 38.370 39.000 0.016 0.000 1.001 213 F HN 0.043 nan 8.300 nan 0.000 0.479 214 A N 0.047 122.968 122.820 0.169 0.000 1.978 214 A HA -0.113 4.207 4.320 0.000 0.000 0.220 214 A C 2.493 180.049 177.584 -0.046 0.000 1.170 214 A CA 1.771 53.837 52.037 0.048 0.000 0.636 214 A CB -1.554 17.472 19.000 0.044 0.000 0.810 214 A HN 0.403 nan 8.150 nan 0.000 0.448 215 G N -0.700 108.074 108.800 -0.044 0.000 2.650 215 G HA2 0.209 4.169 3.960 0.000 0.000 0.214 215 G HA3 0.209 4.169 3.960 0.000 0.000 0.214 215 G C 0.609 175.080 174.900 -0.715 0.000 1.136 215 G CA -0.113 44.885 45.100 -0.171 0.000 0.789 215 G HN 0.481 nan 8.290 nan 0.000 0.536 216 I N 1.965 122.094 120.570 -0.736 0.000 2.752 216 I HA 0.063 4.233 4.170 0.000 0.000 0.289 216 I C -1.896 173.861 176.117 -0.600 0.000 1.197 216 I CA -1.487 59.247 61.300 -0.943 0.000 1.432 216 I CB 0.808 38.538 38.000 -0.450 0.000 1.359 216 I HN -0.070 nan 8.210 nan 0.000 0.571 217 P HA -0.005 nan 4.420 nan 0.000 0.264 217 P C -0.293 176.820 177.300 -0.312 0.000 1.183 217 P CA 0.012 62.886 63.100 -0.378 0.000 0.763 217 P CB 0.393 31.880 31.700 -0.356 0.000 0.807 218 T N 0.568 114.970 114.554 -0.254 0.000 2.912 218 T HA 0.686 5.036 4.350 0.000 0.000 0.280 218 T C 0.376 174.943 174.700 -0.222 0.000 0.989 218 T CA -0.919 61.047 62.100 -0.224 0.000 0.995 218 T CB 0.597 69.365 68.868 -0.166 0.000 1.077 218 T HN 0.329 nan 8.240 nan 0.000 0.531 219 I N -0.621 119.822 120.570 -0.212 0.000 2.498 219 I HA 0.497 4.667 4.170 0.000 0.000 0.301 219 I C 1.194 177.243 176.117 -0.115 0.000 0.984 219 I CA -1.238 59.950 61.300 -0.186 0.000 1.204 219 I CB 1.846 39.708 38.000 -0.231 0.000 1.362 219 I HN 0.885 nan 8.210 nan 0.000 0.471 220 K N 2.929 123.275 120.400 -0.090 0.000 2.305 220 K HA 0.071 4.391 4.320 0.000 0.000 0.199 220 K C 0.537 177.117 176.600 -0.033 0.000 1.047 220 K CA 0.477 56.727 56.287 -0.062 0.000 0.976 220 K CB 0.166 32.630 32.500 -0.059 0.000 0.765 220 K HN 0.651 nan 8.250 nan 0.000 0.474 221 S N 1.326 117.017 115.700 -0.015 0.000 2.521 221 S HA 0.349 4.819 4.470 0.000 0.000 0.295 221 S C -2.229 172.409 174.600 0.063 0.000 1.098 221 S CA -1.660 56.549 58.200 0.015 0.000 0.999 221 S CB 2.015 65.225 63.200 0.016 0.000 1.034 221 S HN -0.003 nan 8.310 nan 0.000 0.483 222 P HA 0.089 nan 4.420 nan 0.000 0.241 222 P C 0.794 178.238 177.300 0.240 0.000 1.191 222 P CA 0.647 63.833 63.100 0.143 0.000 0.771 222 P CB -0.179 31.570 31.700 0.081 0.000 0.929 223 T N -3.334 111.295 114.554 0.124 0.000 3.132 223 T HA 0.258 4.608 4.350 0.000 0.000 0.274 223 T C 0.226 174.890 174.700 -0.061 0.000 1.011 223 T CA -0.424 61.643 62.100 -0.055 0.000 0.899 223 T CB -0.173 68.626 68.868 -0.114 0.000 1.089 223 T HN 0.307 nan 8.240 nan 0.000 0.543 224 E N 0.196 120.512 120.200 0.194 0.000 2.413 224 E HA 0.618 4.968 4.350 0.000 0.000 0.277 224 E C -1.527 175.252 176.600 0.297 0.000 0.958 224 E CA -1.359 55.171 56.400 0.216 0.000 0.779 224 E CB 2.205 31.948 29.700 0.073 0.000 1.278 224 E HN 0.088 nan 8.360 nan 0.000 0.456 225 V N -0.630 119.427 119.914 0.239 0.000 2.604 225 V HA 0.643 4.763 4.120 0.000 0.000 0.305 225 V C 0.260 176.367 176.094 0.022 0.000 1.043 225 V CA -0.560 61.759 62.300 0.031 0.000 0.888 225 V CB 1.053 32.810 31.823 -0.110 0.000 0.995 225 V HN 0.905 nan 8.190 nan 0.000 0.429 226 T N 0.839 115.377 114.554 -0.026 0.000 2.899 226 T HA 0.538 4.888 4.350 0.000 0.000 0.284 226 T C 1.133 175.830 174.700 -0.005 0.000 1.004 226 T CA -0.606 61.488 62.100 -0.010 0.000 1.043 226 T CB 1.208 70.061 68.868 -0.026 0.000 1.013 226 T HN 0.496 nan 8.240 nan 0.000 0.518 227 L N 0.736 121.969 121.223 0.018 0.000 2.043 227 L HA -0.078 4.262 4.340 0.000 0.000 0.212 227 L C 2.552 179.433 176.870 0.019 0.000 1.075 227 L CA 1.114 55.974 54.840 0.033 0.000 0.752 227 L CB -0.770 41.312 42.059 0.038 0.000 0.891 227 L HN 0.620 nan 8.230 nan 0.000 0.432 228 L N 0.002 121.221 121.223 -0.007 0.000 2.017 228 L HA -0.207 4.133 4.340 0.000 0.000 0.208 228 L C 2.379 179.176 176.870 -0.121 0.000 1.073 228 L CA 1.770 56.588 54.840 -0.038 0.000 0.745 228 L CB -0.443 41.580 42.059 -0.059 0.000 0.894 228 L HN 0.188 nan 8.230 nan 0.000 0.432 229 E N -0.452 119.668 120.200 -0.134 0.000 2.085 229 E HA -0.247 4.103 4.350 0.000 0.000 0.194 229 E C 2.025 178.533 176.600 -0.153 0.000 0.994 229 E CA 1.694 57.982 56.400 -0.187 0.000 0.801 229 E CB -0.163 29.421 29.700 -0.195 0.000 0.743 229 E HN 0.634 nan 8.360 nan 0.000 0.453 230 E N 0.672 120.832 120.200 -0.067 0.000 2.110 230 E HA -0.201 4.149 4.350 0.000 0.000 0.193 230 E C 1.666 178.310 176.600 0.074 0.000 0.988 230 E CA 1.133 57.561 56.400 0.047 0.000 0.804 230 E CB -0.075 29.737 29.700 0.186 0.000 0.745 230 E HN 0.194 nan 8.360 nan 0.000 0.458 231 D N 0.726 121.159 120.400 0.055 0.000 2.117 231 D HA -0.118 4.522 4.640 0.000 0.000 0.197 231 D C 1.738 178.103 176.300 0.109 0.000 0.987 231 D CA 1.134 55.201 54.000 0.112 0.000 0.829 231 D CB 0.109 41.012 40.800 0.171 0.000 0.961 231 D HN 0.033 nan 8.370 nan 0.000 0.460 232 K N -0.168 120.189 120.400 -0.072 0.000 2.026 232 K HA -0.069 4.251 4.320 0.000 0.000 0.208 232 K C 2.222 178.798 176.600 -0.039 0.000 1.048 232 K CA 0.777 56.945 56.287 -0.198 0.000 0.929 232 K CB -0.095 32.088 32.500 -0.529 0.000 0.713 232 K HN 0.184 nan 8.250 nan 0.000 0.439 233 I N 0.917 121.444 120.570 -0.072 0.000 2.127 233 I HA -0.389 3.781 4.170 0.000 0.000 0.241 233 I C 2.479 178.661 176.117 0.109 0.000 1.075 233 I CA 1.198 62.484 61.300 -0.023 0.000 1.334 233 I CB -0.402 37.544 38.000 -0.091 0.000 1.040 233 I HN 0.257 nan 8.210 nan 0.000 0.405 234 C N 0.772 120.151 119.300 0.132 0.000 2.446 234 C HA -0.048 4.412 4.460 0.000 0.000 0.277 234 C C 2.988 178.051 174.990 0.120 0.000 1.275 234 C CA 0.768 59.862 59.018 0.127 0.000 1.727 234 C CB -1.771 26.035 27.740 0.110 0.000 2.010 234 C HN 0.692 nan 8.230 nan 0.000 0.486 235 G N -0.828 108.065 108.800 0.156 0.000 2.459 235 G HA2 -0.322 3.638 3.960 0.000 0.000 0.217 235 G HA3 -0.322 3.638 3.960 0.000 0.000 0.217 235 G C 1.413 176.422 174.900 0.181 0.000 1.183 235 G CA 1.265 46.474 45.100 0.182 0.000 0.776 235 G HN 0.584 nan 8.290 nan 0.000 0.552 236 Y N 0.958 121.300 120.300 0.071 0.000 2.145 236 Y HA -0.142 4.408 4.550 0.000 0.000 0.286 236 Y C 2.879 178.779 175.900 -0.000 0.000 1.145 236 Y CA 2.198 60.322 58.100 0.041 0.000 1.148 236 Y CB -0.496 37.958 38.460 -0.010 0.000 0.981 236 Y HN 0.089 nan 8.280 nan 0.000 0.507 237 V N 0.765 120.791 119.914 0.186 0.000 2.343 237 V HA -0.249 3.871 4.120 0.000 0.000 0.247 237 V C 2.240 178.300 176.094 -0.057 0.000 1.051 237 V CA 2.294 64.606 62.300 0.020 0.000 1.036 237 V CB -1.299 30.533 31.823 0.015 0.000 0.654 237 V HN 0.516 nan 8.190 nan 0.000 0.451 238 A N 0.406 123.215 122.820 -0.018 0.000 1.933 238 A HA 0.001 4.321 4.320 0.000 0.000 0.218 238 A C 2.406 179.948 177.584 -0.070 0.000 1.175 238 A CA 1.823 53.839 52.037 -0.036 0.000 0.628 238 A CB -1.552 17.442 19.000 -0.010 0.000 0.814 238 A HN 0.828 nan 8.150 nan 0.000 0.444 239 G N -0.662 108.100 108.800 -0.064 0.000 2.470 239 G HA2 0.048 4.008 3.960 0.000 0.000 0.220 239 G HA3 0.048 4.008 3.960 0.000 0.000 0.220 239 G C 1.391 176.235 174.900 -0.094 0.000 1.121 239 G CA 1.127 46.196 45.100 -0.051 0.000 0.766 239 G HN 0.698 nan 8.290 nan 0.000 0.553 240 G N 0.930 109.636 108.800 -0.157 0.000 2.448 240 G HA2 -0.133 3.827 3.960 0.000 0.000 0.219 240 G HA3 -0.133 3.827 3.960 0.000 0.000 0.219 240 G C 1.732 176.570 174.900 -0.103 0.000 1.127 240 G CA 0.617 45.634 45.100 -0.138 0.000 0.766 240 G HN 0.449 nan 8.290 nan 0.000 0.552 241 L N -0.420 120.734 121.223 -0.115 0.000 2.012 241 L HA -0.082 4.258 4.340 0.000 0.000 0.210 241 L C 2.862 179.643 176.870 -0.148 0.000 1.073 241 L CA 1.742 56.520 54.840 -0.105 0.000 0.748 241 L CB -0.297 41.707 42.059 -0.092 0.000 0.891 241 L HN 0.321 nan 8.230 nan 0.000 0.431 242 M N -1.680 117.760 119.600 -0.266 0.000 2.193 242 M HA -0.162 4.318 4.480 0.000 0.000 0.265 242 M C 1.817 177.920 176.300 -0.328 0.000 1.071 242 M CA 1.723 56.782 55.300 -0.402 0.000 1.140 242 M CB 0.103 32.252 32.600 -0.751 0.000 1.369 242 M HN 0.082 nan 8.290 nan 0.000 0.423 243 Y N -0.653 119.605 120.300 -0.070 0.000 2.497 243 Y HA 0.391 4.941 4.550 0.000 0.000 0.265 243 Y C 2.315 178.177 175.900 -0.065 0.000 1.111 243 Y CA 0.334 58.393 58.100 -0.068 0.000 1.288 243 Y CB -0.786 37.622 38.460 -0.087 0.000 1.082 243 Y HN 0.290 nan 8.280 nan 0.000 0.536 244 A N 0.565 123.417 122.820 0.052 0.000 1.872 244 A HA 0.036 4.356 4.320 0.000 0.000 0.214 244 A C 2.494 180.097 177.584 0.032 0.000 1.187 244 A CA 1.559 53.614 52.037 0.028 0.000 0.614 244 A CB -1.236 17.765 19.000 0.001 0.000 0.826 244 A HN 0.334 nan 8.150 nan 0.000 0.442 245 A N 0.454 123.280 122.820 0.010 0.000 1.933 245 A HA -0.318 4.002 4.320 0.000 0.000 0.252 245 A C 0.329 177.924 177.584 0.018 0.000 2.192 245 A CA 2.719 54.759 52.037 0.005 0.000 0.766 245 A CB -2.419 16.569 19.000 -0.021 0.000 0.834 245 A HN 0.465 nan 8.150 nan 0.000 0.553 246 P HA -0.238 nan 4.420 nan 0.000 0.222 246 P C 1.202 178.521 177.300 0.030 0.000 1.159 246 P CA 2.302 65.419 63.100 0.030 0.000 0.920 246 P CB -0.189 31.533 31.700 0.037 0.000 0.793 247 K N -1.445 118.976 120.400 0.035 0.000 2.137 247 K HA 0.001 4.321 4.320 0.000 0.000 0.202 247 K C 1.212 177.839 176.600 0.045 0.000 1.052 247 K CA -0.036 56.276 56.287 0.041 0.000 0.961 247 K CB -0.178 32.351 32.500 0.048 0.000 0.741 247 K HN 0.002 nan 8.250 nan 0.000 0.452 248 R N 2.961 123.488 120.500 0.044 0.000 2.494 248 R HA -0.105 4.236 4.340 0.000 0.000 0.291 248 R C -0.942 175.386 176.300 0.046 0.000 0.953 248 R CA 0.777 56.907 56.100 0.051 0.000 1.098 248 R CB 0.176 30.500 30.300 0.041 0.000 0.911 248 R HN 0.068 nan 8.270 nan 0.000 0.407 249 K N 2.660 123.093 120.400 0.056 0.000 2.621 249 K HA 0.196 4.516 4.320 0.000 0.000 0.233 249 K C -0.303 176.324 176.600 0.045 0.000 0.972 249 K CA -0.730 55.584 56.287 0.044 0.000 0.988 249 K CB 1.999 34.523 32.500 0.039 0.000 1.187 249 K HN 0.396 nan 8.250 nan 0.000 0.471 250 S N 2.246 117.967 115.700 0.035 0.000 2.398 250 S HA 0.311 4.782 4.470 0.000 0.000 0.220 250 S C 0.795 175.403 174.600 0.012 0.000 1.046 250 S CA 1.127 59.342 58.200 0.025 0.000 0.953 250 S CB -0.034 63.180 63.200 0.023 0.000 0.856 250 S HN 0.672 nan 8.310 nan 0.000 0.506 251 V N 0.000 119.921 119.914 0.011 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