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 1rqk_1_H DATA FIRST_RESID 10 DATA SEQUENCE FDLASLAIYS FWIFLAGLIY YLQTENMREG YPLENEDGTP AANQGPFPLP DATA SEQUENCE KPKTFILPHG RGTLTVPGPE SEDRPIALAR TAVSEGFPHA PTGDPMKDGV DATA SEQUENCE GPASWVARRD LPELDGHGHN KIKPMKAAAG FHVSAGKNPI GLPVRGCDLE DATA SEQUENCE IAGKVVDIWV DIPEQMARFL EVELKDGSTR LLPMQMVKVQ SNRVHVNALS DATA SEQUENCE SDLFAGIPTI KSPTEVTLLE EDKICGYVAG GLMYAAPKRK S 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.796 175.800 -0.007 0.000 0.967 10 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 10 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 11 D N 0.354 120.755 120.400 0.002 0.000 2.440 11 D HA 0.465 5.105 4.640 0.000 0.000 0.258 11 D C 0.877 177.189 176.300 0.019 0.000 1.092 11 D CA -0.058 53.948 54.000 0.009 0.000 1.016 11 D CB 1.931 42.736 40.800 0.010 0.000 1.141 11 D HN 0.969 nan 8.370 nan 0.000 0.552 12 L N 1.201 122.435 121.223 0.019 0.000 2.131 12 L HA -0.021 4.319 4.340 0.000 0.000 0.210 12 L C 2.325 179.216 176.870 0.036 0.000 1.092 12 L CA 2.204 57.059 54.840 0.025 0.000 0.759 12 L CB -0.909 41.160 42.059 0.017 0.000 0.903 12 L HN 0.649 nan 8.230 nan 0.000 0.435 13 A N -1.169 121.670 122.820 0.031 0.000 1.898 13 A HA -0.169 4.151 4.320 0.000 0.000 0.216 13 A C 2.383 180.006 177.584 0.066 0.000 1.181 13 A CA 1.725 53.784 52.037 0.037 0.000 0.620 13 A CB -0.931 18.084 19.000 0.026 0.000 0.819 13 A HN 0.586 nan 8.150 nan 0.000 0.442 14 S N -0.164 115.576 115.700 0.067 0.000 2.453 14 S HA -0.009 4.461 4.470 0.000 0.000 0.231 14 S C 1.783 176.464 174.600 0.134 0.000 1.005 14 S CA 0.931 59.189 58.200 0.098 0.000 0.949 14 S CB -0.366 62.871 63.200 0.063 0.000 0.774 14 S HN 0.374 nan 8.310 nan 0.000 0.510 15 L N 1.823 123.108 121.223 0.103 0.000 2.056 15 L HA 0.061 4.401 4.340 0.000 0.000 0.207 15 L C 2.704 179.684 176.870 0.183 0.000 1.078 15 L CA 1.999 56.920 54.840 0.135 0.000 0.749 15 L CB -1.606 40.501 42.059 0.081 0.000 0.901 15 L HN 0.417 nan 8.230 nan 0.000 0.433 16 A N -0.091 122.807 122.820 0.129 0.000 1.902 16 A HA -0.245 4.075 4.320 0.000 0.000 0.217 16 A C 2.166 179.849 177.584 0.164 0.000 1.181 16 A CA 1.891 53.997 52.037 0.115 0.000 0.623 16 A CB -0.658 18.375 19.000 0.056 0.000 0.818 16 A HN 0.431 nan 8.150 nan 0.000 0.443 17 I N -1.944 118.735 120.570 0.182 0.000 2.439 17 I HA -0.129 4.041 4.170 0.000 0.000 0.251 17 I C 2.153 178.508 176.117 0.397 0.000 1.139 17 I CA 1.267 62.702 61.300 0.225 0.000 1.438 17 I CB -0.400 37.725 38.000 0.209 0.000 1.085 17 I HN 0.494 nan 8.210 nan 0.000 0.427 18 Y N 0.351 120.809 120.300 0.263 0.000 2.220 18 Y HA -0.163 4.387 4.550 0.000 0.000 0.291 18 Y C 2.536 178.592 175.900 0.260 0.000 1.129 18 Y CA 1.791 60.062 58.100 0.285 0.000 1.161 18 Y CB -0.481 38.082 38.460 0.172 0.000 0.997 18 Y HN 0.124 nan 8.280 nan 0.000 0.522 19 S N 0.614 116.438 115.700 0.206 0.000 2.370 19 S HA -0.237 4.233 4.470 0.000 0.000 0.226 19 S C 1.759 176.408 174.600 0.080 0.000 1.033 19 S CA 1.656 59.912 58.200 0.094 0.000 1.011 19 S CB -0.929 62.355 63.200 0.140 0.000 0.852 19 S HN 0.613 nan 8.310 nan 0.000 0.457 20 F N 0.783 120.733 119.950 -0.001 0.000 2.102 20 F HA -0.128 4.399 4.527 0.000 0.000 0.298 20 F C 1.870 177.639 175.800 -0.053 0.000 1.105 20 F CA 1.355 59.321 58.000 -0.057 0.000 1.239 20 F CB -0.440 38.440 39.000 -0.201 0.000 0.991 20 F HN 0.218 nan 8.300 nan 0.000 0.474 21 W N 0.531 121.919 121.300 0.147 0.000 2.342 21 W HA -0.186 4.474 4.660 0.000 0.000 0.297 21 W C 2.349 178.792 176.519 -0.127 0.000 1.213 21 W CA 1.298 58.655 57.345 0.021 0.000 1.251 21 W CB -0.461 29.013 29.460 0.023 0.000 1.136 21 W HN 0.034 nan 8.180 nan 0.000 0.526 22 I N -0.957 119.631 120.570 0.029 0.000 2.142 22 I HA -0.330 3.840 4.170 0.000 0.000 0.240 22 I C 2.326 178.399 176.117 -0.073 0.000 1.078 22 I CA 1.398 62.660 61.300 -0.062 0.000 1.343 22 I CB -0.824 37.090 38.000 -0.143 0.000 1.046 22 I HN -0.058 nan 8.210 nan 0.000 0.405 23 F N 1.553 121.366 119.950 -0.228 0.000 2.091 23 F HA -0.303 4.224 4.527 0.000 0.000 0.299 23 F C 2.203 177.826 175.800 -0.295 0.000 1.103 23 F CA 1.804 59.635 58.000 -0.282 0.000 1.228 23 F CB -0.478 38.284 39.000 -0.397 0.000 0.984 23 F HN -0.047 nan 8.300 nan 0.000 0.477 24 L N 0.685 121.575 121.223 -0.555 0.000 2.131 24 L HA -0.059 4.281 4.340 0.000 0.000 0.210 24 L C 2.437 179.147 176.870 -0.266 0.000 1.092 24 L CA 1.916 56.444 54.840 -0.520 0.000 0.759 24 L CB -1.214 40.633 42.059 -0.354 0.000 0.903 24 L HN 0.241 nan 8.230 nan 0.000 0.435 25 A N -0.759 121.988 122.820 -0.121 0.000 1.898 25 A HA -0.032 4.288 4.320 0.000 0.000 0.216 25 A C 2.332 179.894 177.584 -0.037 0.000 1.181 25 A CA 1.351 53.378 52.037 -0.015 0.000 0.620 25 A CB -1.469 17.545 19.000 0.022 0.000 0.819 25 A HN 0.491 nan 8.150 nan 0.000 0.442 26 G N -0.310 108.404 108.800 -0.143 0.000 2.422 26 G HA2 -0.103 3.857 3.960 0.000 0.000 0.218 26 G HA3 -0.103 3.857 3.960 0.000 0.000 0.218 26 G C 1.464 176.326 174.900 -0.064 0.000 1.140 26 G CA 1.148 46.190 45.100 -0.097 0.000 0.775 26 G HN 0.445 nan 8.290 nan 0.000 0.545 27 L N 1.007 122.046 121.223 -0.308 0.000 1.994 27 L HA 0.012 4.352 4.340 0.000 0.000 0.208 27 L C 2.696 179.555 176.870 -0.017 0.000 1.071 27 L CA 1.423 56.117 54.840 -0.244 0.000 0.745 27 L CB -0.402 41.332 42.059 -0.540 0.000 0.892 27 L HN 0.182 nan 8.230 nan 0.000 0.431 28 I N -1.410 119.140 120.570 -0.033 0.000 2.208 28 I HA -0.357 3.813 4.170 0.000 0.000 0.245 28 I C 2.494 178.614 176.117 0.004 0.000 1.097 28 I CA 1.804 63.102 61.300 -0.002 0.000 1.363 28 I CB -0.878 37.149 38.000 0.044 0.000 1.051 28 I HN 0.375 nan 8.210 nan 0.000 0.413 29 Y N 1.359 121.674 120.300 0.025 0.000 2.081 29 Y HA -0.391 4.159 4.550 0.000 0.000 0.280 29 Y C 2.853 178.747 175.900 -0.009 0.000 1.163 29 Y CA 2.327 60.485 58.100 0.096 0.000 1.135 29 Y CB -0.862 37.681 38.460 0.139 0.000 0.970 29 Y HN 0.205 nan 8.280 nan 0.000 0.498 30 Y N 0.165 120.498 120.300 0.057 0.000 2.097 30 Y HA -0.292 4.258 4.550 0.000 0.000 0.282 30 Y C 2.161 177.970 175.900 -0.153 0.000 1.152 30 Y CA 2.100 60.179 58.100 -0.035 0.000 1.136 30 Y CB -0.887 37.568 38.460 -0.007 0.000 0.975 30 Y HN 0.176 nan 8.280 nan 0.000 0.498 31 L N 0.097 121.115 121.223 -0.341 0.000 2.043 31 L HA -0.285 4.055 4.340 0.000 0.000 0.212 31 L C 2.646 179.246 176.870 -0.450 0.000 1.075 31 L CA 1.950 56.536 54.840 -0.423 0.000 0.752 31 L CB -0.708 41.241 42.059 -0.184 0.000 0.891 31 L HN 0.304 nan 8.230 nan 0.000 0.432 32 Q N 0.032 119.530 119.800 -0.503 0.000 2.079 32 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 32 Q C 2.190 177.803 176.000 -0.644 0.000 0.974 32 Q CA 2.482 57.893 55.803 -0.652 0.000 0.840 32 Q CB -0.418 27.644 28.738 -1.126 0.000 0.898 32 Q HN 0.601 nan 8.270 nan 0.000 0.430 33 T N -1.565 112.601 114.554 -0.647 0.000 2.867 33 T HA -0.072 4.278 4.350 0.000 0.000 0.268 33 T C 1.462 175.927 174.700 -0.393 0.000 1.057 33 T CA 1.094 62.895 62.100 -0.498 0.000 1.136 33 T CB -0.267 68.349 68.868 -0.420 0.000 0.874 33 T HN 0.199 nan 8.240 nan 0.000 0.466 34 E N 1.824 121.759 120.200 -0.441 0.000 2.153 34 E HA -0.052 4.298 4.350 0.000 0.000 0.194 34 E C 1.706 178.152 176.600 -0.258 0.000 0.988 34 E CA 0.685 56.869 56.400 -0.360 0.000 0.811 34 E CB -0.347 29.055 29.700 -0.497 0.000 0.746 34 E HN 0.614 nan 8.360 nan 0.000 0.466 35 N N -0.032 118.497 118.700 -0.284 0.000 2.383 35 N HA 0.074 4.814 4.740 0.000 0.000 0.192 35 N C 0.820 176.227 175.510 -0.173 0.000 1.141 35 N CA 0.132 53.067 53.050 -0.191 0.000 0.851 35 N CB 0.222 38.599 38.487 -0.183 0.000 0.976 35 N HN 0.193 nan 8.380 nan 0.000 0.465 36 M N -0.231 119.201 119.600 -0.279 0.000 2.475 36 M HA 0.185 4.665 4.480 0.000 0.000 0.261 36 M C 1.107 177.327 176.300 -0.134 0.000 1.177 36 M CA 0.026 55.095 55.300 -0.385 0.000 0.979 36 M CB 0.399 32.555 32.600 -0.741 0.000 1.482 36 M HN -0.062 nan 8.290 nan 0.000 0.484 37 R N 0.467 120.935 120.500 -0.054 0.000 2.275 37 R HA 0.103 4.443 4.340 0.000 0.000 0.199 37 R C 0.054 176.392 176.300 0.064 0.000 0.989 37 R CA 0.634 56.737 56.100 0.004 0.000 1.016 37 R CB 0.262 30.569 30.300 0.012 0.000 0.918 37 R HN 0.388 nan 8.270 nan 0.000 0.473 38 E N -0.513 119.743 120.200 0.092 0.000 2.277 38 E HA 0.334 4.684 4.350 0.000 0.000 0.266 38 E C 0.247 176.940 176.600 0.155 0.000 0.901 38 E CA -0.306 56.152 56.400 0.097 0.000 0.782 38 E CB 1.956 31.689 29.700 0.055 0.000 1.228 38 E HN 0.141 nan 8.360 nan 0.000 0.424 39 G N 1.094 109.938 108.800 0.072 0.000 2.225 39 G HA2 -0.280 3.680 3.960 0.000 0.000 0.254 39 G HA3 -0.280 3.680 3.960 0.000 0.000 0.254 39 G C -0.333 174.472 174.900 -0.158 0.000 0.988 39 G CA 0.223 45.295 45.100 -0.047 0.000 0.625 39 G HN 0.421 nan 8.290 nan 0.000 0.527 40 Y N 1.026 121.313 120.300 -0.021 0.000 2.567 40 Y HA 0.603 5.153 4.550 0.000 0.000 0.333 40 Y C -1.753 174.140 175.900 -0.012 0.000 1.106 40 Y CA -2.178 55.912 58.100 -0.017 0.000 1.157 40 Y CB 0.954 39.402 38.460 -0.020 0.000 1.277 40 Y HN -0.026 nan 8.280 nan 0.000 0.490 41 P HA 0.016 nan 4.420 nan 0.000 0.267 41 P C -0.649 176.646 177.300 -0.009 0.000 1.201 41 P CA -0.105 63.085 63.100 0.150 0.000 0.775 41 P CB 0.449 32.200 31.700 0.086 0.000 0.854 42 L N 1.376 122.568 121.223 -0.052 0.000 2.506 42 L HA 0.026 4.367 4.340 0.000 0.000 0.281 42 L C 1.034 177.866 176.870 -0.063 0.000 1.228 42 L CA 0.799 55.561 54.840 -0.131 0.000 0.850 42 L CB -0.288 41.724 42.059 -0.079 0.000 1.110 42 L HN 0.453 nan 8.230 nan 0.000 0.496 43 E N 1.410 121.563 120.200 -0.078 0.000 2.320 43 E HA 0.345 4.695 4.350 0.000 0.000 0.264 43 E C -0.917 175.657 176.600 -0.042 0.000 0.923 43 E CA -1.001 55.368 56.400 -0.051 0.000 0.796 43 E CB 1.437 31.101 29.700 -0.060 0.000 1.262 43 E HN 0.493 nan 8.360 nan 0.000 0.428 44 N N 1.075 119.760 118.700 -0.026 0.000 2.354 44 N HA -0.003 4.737 4.740 0.000 0.000 0.246 44 N C 0.577 176.072 175.510 -0.024 0.000 1.285 44 N CA 0.141 53.183 53.050 -0.015 0.000 0.925 44 N CB 0.501 38.987 38.487 -0.002 0.000 1.174 44 N HN 0.527 nan 8.380 nan 0.000 0.478 45 E N -0.065 120.132 120.200 -0.005 0.000 2.265 45 E HA -0.183 4.167 4.350 0.000 0.000 0.196 45 E C 0.215 176.788 176.600 -0.046 0.000 0.996 45 E CA 0.963 57.349 56.400 -0.023 0.000 0.832 45 E CB -0.034 29.712 29.700 0.077 0.000 0.756 45 E HN 0.551 nan 8.360 nan 0.000 0.491 46 D N -0.851 119.538 120.400 -0.018 0.000 2.328 46 D HA 0.030 4.670 4.640 0.000 0.000 0.226 46 D C 1.258 177.537 176.300 -0.034 0.000 1.066 46 D CA 0.658 54.645 54.000 -0.022 0.000 0.861 46 D CB 0.222 41.019 40.800 -0.004 0.000 0.912 46 D HN 0.177 nan 8.370 nan 0.000 0.521 47 G N 0.083 108.857 108.800 -0.044 0.000 2.199 47 G HA2 -0.292 3.669 3.960 0.000 0.000 0.254 47 G HA3 -0.292 3.669 3.960 0.000 0.000 0.254 47 G C 0.566 175.448 174.900 -0.030 0.000 0.982 47 G CA 0.594 45.667 45.100 -0.045 0.000 0.632 47 G HN 0.788 nan 8.290 nan 0.000 0.529 48 T N -0.480 114.061 114.554 -0.021 0.000 2.849 48 T HA 0.602 4.952 4.350 0.000 0.000 0.284 48 T C -2.517 172.176 174.700 -0.012 0.000 1.004 48 T CA -1.341 60.751 62.100 -0.013 0.000 1.021 48 T CB 1.992 70.857 68.868 -0.006 0.000 1.013 48 T HN 0.099 nan 8.240 nan 0.000 0.527 49 P HA 0.420 nan 4.420 nan 0.000 0.276 49 P C -0.657 176.644 177.300 0.003 0.000 1.235 49 P CA -0.447 62.653 63.100 -0.001 0.000 0.772 49 P CB 0.325 32.030 31.700 0.007 0.000 0.871 50 A N 3.189 126.011 122.820 0.002 0.000 2.351 50 A HA 0.494 4.814 4.320 0.000 0.000 0.257 50 A C 1.554 179.147 177.584 0.015 0.000 1.087 50 A CA 0.261 52.301 52.037 0.006 0.000 0.798 50 A CB -0.020 18.980 19.000 0.001 0.000 1.033 50 A HN 0.548 nan 8.150 nan 0.000 0.488 51 A N 1.255 124.083 122.820 0.014 0.000 1.873 51 A HA -0.036 4.284 4.320 0.000 0.000 0.215 51 A C 1.234 178.830 177.584 0.020 0.000 1.186 51 A CA 1.346 53.392 52.037 0.015 0.000 0.616 51 A CB -0.276 18.732 19.000 0.012 0.000 0.823 51 A HN 0.763 nan 8.150 nan 0.000 0.442 52 N N 0.606 119.319 118.700 0.022 0.000 2.589 52 N HA 0.132 4.872 4.740 0.000 0.000 0.232 52 N C -0.045 175.493 175.510 0.045 0.000 1.015 52 N CA -0.215 52.852 53.050 0.027 0.000 0.931 52 N CB 0.836 39.336 38.487 0.021 0.000 1.150 52 N HN 0.275 nan 8.380 nan 0.000 0.512 53 Q N 1.768 121.603 119.800 0.059 0.000 2.451 53 Q HA 0.162 4.502 4.340 0.000 0.000 0.206 53 Q C 0.881 176.954 176.000 0.122 0.000 0.947 53 Q CA 0.159 56.023 55.803 0.102 0.000 0.937 53 Q CB 0.200 28.998 28.738 0.101 0.000 1.025 53 Q HN 0.867 nan 8.270 nan 0.000 0.511 54 G N 1.633 110.479 108.800 0.077 0.000 2.685 54 G HA2 -0.178 3.782 3.960 0.000 0.000 0.387 54 G HA3 -0.178 3.782 3.960 0.000 0.000 0.387 54 G C -2.078 172.828 174.900 0.010 0.000 1.324 54 G CA -0.215 44.926 45.100 0.069 0.000 0.878 54 G HN 0.127 nan 8.290 nan 0.000 0.527 55 P HA 0.264 nan 4.420 nan 0.000 0.234 55 P C 0.383 177.513 177.300 -0.283 0.000 1.175 55 P CA 0.519 63.482 63.100 -0.228 0.000 0.801 55 P CB 0.186 31.649 31.700 -0.395 0.000 0.891 56 F N 3.202 123.127 119.950 -0.041 0.000 2.410 56 F HA 0.386 4.913 4.527 0.000 0.000 0.348 56 F C -1.561 174.165 175.800 -0.124 0.000 1.106 56 F CA -2.493 55.433 58.000 -0.123 0.000 1.163 56 F CB -0.052 38.782 39.000 -0.276 0.000 1.129 56 F HN -0.096 nan 8.300 nan 0.000 0.516 57 P HA 0.269 nan 4.420 nan 0.000 0.278 57 P C -0.647 176.628 177.300 -0.041 0.000 1.258 57 P CA -0.557 62.560 63.100 0.029 0.000 0.811 57 P CB 1.189 32.929 31.700 0.067 0.000 1.063 58 L N 2.157 123.354 121.223 -0.043 0.000 2.456 58 L HA 0.208 4.548 4.340 0.000 0.000 0.272 58 L C -1.505 175.332 176.870 -0.055 0.000 1.189 58 L CA -1.488 53.307 54.840 -0.075 0.000 0.846 58 L CB -0.047 41.994 42.059 -0.029 0.000 1.111 58 L HN 0.334 nan 8.230 nan 0.000 0.475 59 P HA 0.151 nan 4.420 nan 0.000 0.276 59 P C -1.083 176.202 177.300 -0.025 0.000 1.244 59 P CA -0.635 62.434 63.100 -0.052 0.000 0.801 59 P CB 0.658 32.304 31.700 -0.089 0.000 1.006 60 K N 1.897 122.293 120.400 -0.006 0.000 2.436 60 K HA 0.175 4.495 4.320 0.000 0.000 0.275 60 K C -1.976 174.612 176.600 -0.021 0.000 0.999 60 K CA -1.028 55.255 56.287 -0.006 0.000 0.980 60 K CB -0.784 31.718 32.500 0.003 0.000 0.919 60 K HN 0.394 nan 8.250 nan 0.000 0.484 61 P HA -0.022 nan 4.420 nan 0.000 0.269 61 P C -1.063 176.200 177.300 -0.061 0.000 1.209 61 P CA -0.127 62.954 63.100 -0.032 0.000 0.776 61 P CB 0.526 32.215 31.700 -0.018 0.000 0.876 62 K N 0.244 120.584 120.400 -0.099 0.000 2.267 62 K HA 0.679 4.999 4.320 0.000 0.000 0.246 62 K C -1.158 175.307 176.600 -0.224 0.000 0.954 62 K CA -0.652 55.523 56.287 -0.186 0.000 0.824 62 K CB 1.276 33.609 32.500 -0.279 0.000 1.167 62 K HN 0.193 nan 8.250 nan 0.000 0.431 63 T N 2.632 117.034 114.554 -0.253 0.000 2.786 63 T HA 0.413 4.763 4.350 0.000 0.000 0.283 63 T C -1.050 173.507 174.700 -0.237 0.000 0.992 63 T CA -0.479 61.520 62.100 -0.170 0.000 0.954 63 T CB 0.099 68.925 68.868 -0.070 0.000 0.934 63 T HN 0.353 nan 8.240 nan 0.000 0.440 64 F N 2.480 122.428 119.950 -0.004 0.000 2.394 64 F HA 0.505 5.032 4.527 0.000 0.000 0.340 64 F C 0.685 176.479 175.800 -0.011 0.000 1.105 64 F CA -1.142 56.854 58.000 -0.007 0.000 1.124 64 F CB 0.711 39.706 39.000 -0.007 0.000 1.145 64 F HN 0.362 nan 8.300 nan 0.000 0.505 65 I N 5.035 125.705 120.570 0.166 0.000 2.297 65 I HA 0.204 4.374 4.170 0.000 0.000 0.291 65 I C -0.435 175.722 176.117 0.067 0.000 1.033 65 I CA -0.340 61.011 61.300 0.085 0.000 1.253 65 I CB 0.438 38.460 38.000 0.037 0.000 1.396 65 I HN 0.326 nan 8.210 nan 0.000 0.476 66 L N 8.353 129.604 121.223 0.046 0.000 2.395 66 L HA 0.404 4.744 4.340 0.000 0.000 0.269 66 L C -1.878 174.961 176.870 -0.052 0.000 1.133 66 L CA -1.721 53.120 54.840 0.002 0.000 0.812 66 L CB 0.149 42.214 42.059 0.011 0.000 1.125 66 L HN 0.363 nan 8.230 nan 0.000 0.452 67 P HA 0.100 nan 4.420 nan 0.000 0.276 67 P C -0.655 176.478 177.300 -0.280 0.000 1.261 67 P CA -0.118 62.781 63.100 -0.335 0.000 0.800 67 P CB 0.472 31.798 31.700 -0.623 0.000 1.066 68 H N -0.547 118.517 119.070 -0.012 0.000 2.886 68 H HA -0.156 4.400 4.556 0.000 0.000 0.294 68 H C 1.200 176.523 175.328 -0.008 0.000 1.246 68 H CA 1.137 57.175 56.048 -0.017 0.000 1.142 68 H CB -2.322 27.424 29.762 -0.026 0.000 1.358 68 H HN 0.948 nan 8.280 nan 0.000 0.406 69 G N -0.197 108.638 108.800 0.057 0.000 2.184 69 G HA2 -0.436 3.524 3.960 0.000 0.000 0.264 69 G HA3 -0.436 3.524 3.960 0.000 0.000 0.264 69 G C 1.125 176.049 174.900 0.040 0.000 0.975 69 G CA 0.757 45.883 45.100 0.043 0.000 0.642 69 G HN 0.529 nan 8.290 nan 0.000 0.536 70 R N 0.470 120.996 120.500 0.044 0.000 2.325 70 R HA 0.462 4.802 4.340 0.000 0.000 0.214 70 R C 1.868 178.187 176.300 0.031 0.000 0.961 70 R CA 1.660 57.785 56.100 0.041 0.000 1.086 70 R CB -0.347 29.983 30.300 0.051 0.000 1.037 70 R HN 1.584 nan 8.270 nan 0.000 0.493 71 G N -0.744 108.072 108.800 0.027 0.000 2.481 71 G HA2 -0.285 3.675 3.960 0.000 0.000 0.230 71 G HA3 -0.285 3.675 3.960 0.000 0.000 0.230 71 G C -0.393 174.529 174.900 0.037 0.000 1.210 71 G CA -0.337 44.780 45.100 0.029 0.000 0.936 71 G HN 0.359 nan 8.290 nan 0.000 0.583 72 T N -2.299 112.283 114.554 0.047 0.000 2.883 72 T HA 0.752 5.102 4.350 0.000 0.000 0.296 72 T C -0.978 173.775 174.700 0.087 0.000 1.117 72 T CA -0.020 62.122 62.100 0.070 0.000 1.006 72 T CB 2.217 71.117 68.868 0.054 0.000 1.191 72 T HN 1.970 nan 8.240 nan 0.000 0.508 73 L N 0.805 122.115 121.223 0.144 0.000 2.410 73 L HA 0.767 5.107 4.340 0.000 0.000 0.270 73 L C -0.943 176.029 176.870 0.171 0.000 0.983 73 L CA -0.086 54.851 54.840 0.163 0.000 0.822 73 L CB 2.330 44.510 42.059 0.201 0.000 1.285 73 L HN 0.963 nan 8.230 nan 0.000 0.409 74 T N 4.805 119.423 114.554 0.107 0.000 2.809 74 T HA 0.696 5.046 4.350 0.000 0.000 0.284 74 T C -0.952 173.790 174.700 0.069 0.000 0.992 74 T CA -0.435 61.703 62.100 0.063 0.000 0.957 74 T CB 1.280 70.165 68.868 0.029 0.000 0.942 74 T HN 0.637 nan 8.240 nan 0.000 0.439 75 V N 1.778 121.730 119.914 0.064 0.000 2.686 75 V HA 0.786 4.906 4.120 0.000 0.000 0.306 75 V C -3.094 173.013 176.094 0.022 0.000 1.065 75 V CA -3.015 59.324 62.300 0.066 0.000 0.894 75 V CB 1.928 33.825 31.823 0.124 0.000 1.004 75 V HN 0.509 nan 8.190 nan 0.000 0.424 76 P HA 0.696 nan 4.420 nan 0.000 0.276 76 P C 0.061 177.380 177.300 0.032 0.000 1.244 76 P CA 0.238 63.357 63.100 0.032 0.000 0.801 76 P CB 1.709 33.425 31.700 0.027 0.000 1.006 77 G N 0.414 109.236 108.800 0.038 0.000 2.727 77 G HA2 0.577 4.537 3.960 0.000 0.000 0.289 77 G HA3 0.577 4.537 3.960 0.000 0.000 0.289 77 G C -3.037 171.880 174.900 0.030 0.000 1.418 77 G CA -1.432 43.687 45.100 0.032 0.000 0.818 77 G HN 0.230 nan 8.290 nan 0.000 0.486 78 P HA 0.161 nan 4.420 nan 0.000 0.258 78 P C -0.442 176.867 177.300 0.016 0.000 1.187 78 P CA 0.363 63.473 63.100 0.018 0.000 0.767 78 P CB 0.487 32.196 31.700 0.015 0.000 0.770 79 E N 1.603 121.810 120.200 0.011 0.000 2.301 79 E HA 0.441 4.791 4.350 0.000 0.000 0.275 79 E C -0.158 176.436 176.600 -0.010 0.000 1.030 79 E CA -0.145 56.255 56.400 0.001 0.000 0.852 79 E CB 1.596 31.293 29.700 -0.005 0.000 1.060 79 E HN 0.289 nan 8.360 nan 0.000 0.401 80 S N 2.043 117.734 115.700 -0.016 0.000 2.590 80 S HA 0.073 4.543 4.470 0.000 0.000 0.286 80 S C 0.373 174.954 174.600 -0.033 0.000 1.147 80 S CA -0.587 57.600 58.200 -0.023 0.000 0.963 80 S CB 0.759 63.953 63.200 -0.011 0.000 1.124 80 S HN 0.336 nan 8.310 nan 0.000 0.458 81 E N 2.065 122.232 120.200 -0.056 0.000 2.160 81 E HA -0.097 4.254 4.350 0.000 0.000 0.195 81 E C -0.070 176.488 176.600 -0.070 0.000 0.991 81 E CA 1.194 57.544 56.400 -0.085 0.000 0.810 81 E CB -0.275 29.351 29.700 -0.123 0.000 0.742 81 E HN 0.834 nan 8.360 nan 0.000 0.466 82 D N 0.203 120.580 120.400 -0.039 0.000 2.837 82 D HA -0.204 4.436 4.640 0.000 0.000 0.230 82 D C -0.122 176.177 176.300 -0.002 0.000 1.152 82 D CA 1.338 55.334 54.000 -0.007 0.000 0.736 82 D CB -1.204 39.608 40.800 0.020 0.000 1.084 82 D HN 0.448 nan 8.370 nan 0.000 0.429 83 R N -2.226 118.243 120.500 -0.052 0.000 2.664 83 R HA 0.632 4.972 4.340 0.000 0.000 0.266 83 R C -3.220 173.031 176.300 -0.083 0.000 1.046 83 R CA -1.472 54.593 56.100 -0.058 0.000 0.885 83 R CB 0.731 30.924 30.300 -0.178 0.000 1.254 83 R HN -0.231 nan 8.270 nan 0.000 0.465 84 P HA 0.330 nan 4.420 nan 0.000 0.279 84 P C -0.885 176.364 177.300 -0.085 0.000 1.239 84 P CA -0.436 62.635 63.100 -0.048 0.000 0.789 84 P CB 0.734 32.428 31.700 -0.010 0.000 0.933 85 I N 1.893 122.412 120.570 -0.085 0.000 2.382 85 I HA 0.329 4.499 4.170 0.000 0.000 0.285 85 I C 0.540 176.620 176.117 -0.062 0.000 1.007 85 I CA -0.541 60.700 61.300 -0.098 0.000 1.142 85 I CB 1.452 39.379 38.000 -0.121 0.000 1.289 85 I HN 0.344 nan 8.210 nan 0.000 0.453 86 A N 8.424 131.215 122.820 -0.048 0.000 2.990 86 A HA 0.626 4.946 4.320 0.000 0.000 0.282 86 A C -0.239 177.333 177.584 -0.021 0.000 1.688 86 A CA 0.105 52.125 52.037 -0.028 0.000 1.391 86 A CB -0.687 18.300 19.000 -0.021 0.000 1.112 86 A HN 0.661 nan 8.150 nan 0.000 0.588 87 L N 0.522 121.736 121.223 -0.014 0.000 2.393 87 L HA 0.852 5.192 4.340 0.000 0.000 0.260 87 L C 0.049 176.942 176.870 0.039 0.000 1.002 87 L CA -0.693 54.158 54.840 0.018 0.000 0.818 87 L CB 2.344 44.415 42.059 0.020 0.000 1.369 87 L HN 0.483 nan 8.230 nan 0.000 0.412 88 A N 1.436 124.302 122.820 0.077 0.000 2.515 88 A HA 0.729 5.049 4.320 0.000 0.000 0.296 88 A C -0.910 176.759 177.584 0.140 0.000 1.094 88 A CA -0.705 51.385 52.037 0.089 0.000 0.718 88 A CB 1.803 20.829 19.000 0.043 0.000 1.307 88 A HN 0.727 nan 8.150 nan 0.000 0.408 89 R N -0.157 120.428 120.500 0.142 0.000 2.694 89 R HA 0.315 4.655 4.340 0.000 0.000 0.268 89 R C 0.990 177.271 176.300 -0.030 0.000 1.061 89 R CA 0.883 57.025 56.100 0.071 0.000 1.133 89 R CB 0.503 30.844 30.300 0.068 0.000 1.020 89 R HN 0.880 nan 8.270 nan 0.000 0.475 90 T N -2.147 112.341 114.554 -0.110 0.000 3.010 90 T HA 0.379 4.729 4.350 0.000 0.000 0.257 90 T C 0.259 174.856 174.700 -0.172 0.000 1.020 90 T CA -0.108 61.927 62.100 -0.108 0.000 0.938 90 T CB 0.685 69.498 68.868 -0.091 0.000 1.049 90 T HN 0.525 nan 8.240 nan 0.000 0.522 91 A N 0.998 123.704 122.820 -0.189 0.000 2.485 91 A HA 0.729 5.049 4.320 0.000 0.000 0.292 91 A C 0.670 178.178 177.584 -0.127 0.000 1.147 91 A CA -0.306 51.568 52.037 -0.272 0.000 0.750 91 A CB 1.369 20.035 19.000 -0.556 0.000 1.331 91 A HN 0.651 nan 8.150 nan 0.000 0.419 92 V N -1.017 118.827 119.914 -0.116 0.000 3.633 92 V HA 0.393 4.513 4.120 0.000 0.000 0.283 92 V C 0.393 176.489 176.094 0.003 0.000 1.305 92 V CA 0.856 63.131 62.300 -0.043 0.000 1.153 92 V CB -1.515 30.283 31.823 -0.042 0.000 0.950 92 V HN 1.241 nan 8.190 nan 0.000 0.432 93 S N -1.083 114.641 115.700 0.039 0.000 2.588 93 S HA 0.658 5.128 4.470 0.000 0.000 0.275 93 S C -0.843 173.879 174.600 0.203 0.000 1.130 93 S CA -0.820 57.446 58.200 0.109 0.000 0.855 93 S CB 1.849 65.120 63.200 0.119 0.000 1.116 93 S HN 0.292 nan 8.310 nan 0.000 0.472 94 E N 0.429 120.715 120.200 0.143 0.000 2.442 94 E HA 0.459 4.809 4.350 0.000 0.000 0.262 94 E C 1.243 177.894 176.600 0.085 0.000 1.004 94 E CA 1.208 57.678 56.400 0.115 0.000 0.928 94 E CB 0.023 29.761 29.700 0.062 0.000 0.937 94 E HN 1.357 nan 8.360 nan 0.000 0.446 95 G N 1.151 109.966 108.800 0.025 0.000 2.192 95 G HA2 -0.215 3.745 3.960 0.000 0.000 0.193 95 G HA3 -0.215 3.745 3.960 0.000 0.000 0.193 95 G C -0.248 174.430 174.900 -0.370 0.000 0.999 95 G CA -0.705 44.289 45.100 -0.177 0.000 0.659 95 G HN 0.323 nan 8.290 nan 0.000 0.503 96 F N 1.355 121.252 119.950 -0.088 0.000 2.450 96 F HA 0.659 5.186 4.527 0.000 0.000 0.328 96 F C -1.592 174.044 175.800 -0.273 0.000 1.068 96 F CA -2.276 55.637 58.000 -0.145 0.000 1.007 96 F CB 1.083 39.996 39.000 -0.145 0.000 1.251 96 F HN -0.162 nan 8.300 nan 0.000 0.492 97 P HA 0.120 nan 4.420 nan 0.000 0.272 97 P C -1.266 175.877 177.300 -0.261 0.000 1.240 97 P CA -0.091 62.975 63.100 -0.057 0.000 0.791 97 P CB 0.425 32.144 31.700 0.032 0.000 0.978 98 H N -0.176 118.926 119.070 0.054 0.000 2.646 98 H HA 0.490 5.046 4.556 0.000 0.000 0.328 98 H C -0.255 175.091 175.328 0.030 0.000 0.998 98 H CA -0.702 55.367 56.048 0.035 0.000 1.225 98 H CB 1.497 31.270 29.762 0.019 0.000 1.457 98 H HN 0.450 nan 8.280 nan 0.000 0.505 99 A N 5.502 128.374 122.820 0.086 0.000 2.388 99 A HA 0.372 4.692 4.320 0.000 0.000 0.257 99 A C -2.299 175.317 177.584 0.052 0.000 1.095 99 A CA -1.424 50.649 52.037 0.059 0.000 0.791 99 A CB 0.035 19.053 19.000 0.030 0.000 1.029 99 A HN 0.373 nan 8.150 nan 0.000 0.489 100 P HA 0.109 nan 4.420 nan 0.000 0.268 100 P C 0.908 178.201 177.300 -0.011 0.000 1.205 100 P CA 0.301 63.397 63.100 -0.007 0.000 0.771 100 P CB 0.705 32.369 31.700 -0.060 0.000 0.858 101 T N -0.723 113.823 114.554 -0.013 0.000 3.057 101 T HA 0.248 4.598 4.350 0.000 0.000 0.254 101 T C 1.048 175.736 174.700 -0.020 0.000 1.094 101 T CA 0.614 62.708 62.100 -0.011 0.000 1.088 101 T CB -0.222 68.644 68.868 -0.005 0.000 0.934 101 T HN 0.412 nan 8.240 nan 0.000 0.497 102 G N 0.767 109.548 108.800 -0.032 0.000 3.247 102 G HA2 0.476 4.436 3.960 0.000 0.000 0.163 102 G HA3 0.476 4.436 3.960 0.000 0.000 0.163 102 G C -1.455 173.406 174.900 -0.066 0.000 1.206 102 G CA -0.412 44.666 45.100 -0.036 0.000 0.918 102 G HN 0.287 nan 8.290 nan 0.000 0.625 103 D N 0.477 120.836 120.400 -0.069 0.000 2.359 103 D HA 0.403 5.043 4.640 0.000 0.000 0.230 103 D C -1.241 174.963 176.300 -0.161 0.000 1.118 103 D CA -2.211 51.720 54.000 -0.114 0.000 0.844 103 D CB 1.998 42.762 40.800 -0.061 0.000 1.059 103 D HN -0.055 nan 8.370 nan 0.000 0.493 104 P HA -0.141 nan 4.420 nan 0.000 0.220 104 P C 1.517 178.669 177.300 -0.245 0.000 1.148 104 P CA 0.884 63.762 63.100 -0.371 0.000 0.803 104 P CB 0.160 31.378 31.700 -0.804 0.000 0.782 105 M N -0.219 119.229 119.600 -0.253 0.000 2.123 105 M HA -0.073 4.407 4.480 0.000 0.000 0.263 105 M C 2.032 178.404 176.300 0.119 0.000 1.069 105 M CA 1.647 56.891 55.300 -0.093 0.000 1.133 105 M CB -1.074 31.421 32.600 -0.176 0.000 1.356 105 M HN 0.010 nan 8.290 nan 0.000 0.415 106 K N 0.086 120.539 120.400 0.088 0.000 2.103 106 K HA -0.126 4.194 4.320 0.000 0.000 0.204 106 K C 1.302 177.979 176.600 0.129 0.000 1.052 106 K CA 1.013 57.376 56.287 0.126 0.000 0.945 106 K CB -0.007 32.535 32.500 0.071 0.000 0.722 106 K HN 0.258 nan 8.250 nan 0.000 0.443 107 D N -0.602 119.843 120.400 0.075 0.000 2.333 107 D HA 0.017 4.657 4.640 0.000 0.000 0.208 107 D C 0.686 177.058 176.300 0.120 0.000 0.984 107 D CA 0.695 54.745 54.000 0.082 0.000 0.873 107 D CB 0.470 41.274 40.800 0.007 0.000 0.935 107 D HN 0.346 nan 8.370 nan 0.000 0.521 108 G N 0.951 109.841 108.800 0.150 0.000 2.291 108 G HA2 -0.160 3.801 3.960 0.000 0.000 0.271 108 G HA3 -0.160 3.801 3.960 0.000 0.000 0.271 108 G C 0.285 175.164 174.900 -0.035 0.000 1.099 108 G CA 0.440 45.642 45.100 0.171 0.000 0.919 108 G HN 0.403 nan 8.290 nan 0.000 0.496 109 V N -2.980 116.931 119.914 -0.005 0.000 3.113 109 V HA 1.026 5.146 4.120 0.000 0.000 0.316 109 V C 1.501 177.642 176.094 0.078 0.000 1.125 109 V CA 0.175 62.466 62.300 -0.016 0.000 1.026 109 V CB 1.321 33.125 31.823 -0.031 0.000 1.080 109 V HN 2.316 nan 8.190 nan 0.000 0.444 110 G N 1.504 110.353 108.800 0.081 0.000 2.547 110 G HA2 -0.193 3.767 3.960 0.000 0.000 0.271 110 G HA3 -0.193 3.767 3.960 0.000 0.000 0.271 110 G C -1.022 173.937 174.900 0.097 0.000 1.209 110 G CA 0.310 45.490 45.100 0.133 0.000 0.959 110 G HN 0.973 nan 8.290 nan 0.000 0.563 111 P HA 0.127 nan 4.420 nan 0.000 0.231 111 P C 1.173 178.521 177.300 0.080 0.000 1.158 111 P CA 1.999 65.117 63.100 0.029 0.000 0.763 111 P CB -0.194 31.460 31.700 -0.078 0.000 0.805 112 A N -0.611 122.308 122.820 0.165 0.000 2.337 112 A HA 0.221 4.541 4.320 0.000 0.000 0.227 112 A C 1.017 178.701 177.584 0.167 0.000 1.259 112 A CA -0.068 52.060 52.037 0.152 0.000 0.870 112 A CB -0.580 18.512 19.000 0.154 0.000 0.927 112 A HN 0.095 nan 8.150 nan 0.000 0.497 113 S N 1.337 117.097 115.700 0.099 0.000 2.579 113 S HA 0.372 4.842 4.470 0.000 0.000 0.275 113 S C -0.174 174.505 174.600 0.131 0.000 1.345 113 S CA -0.086 58.125 58.200 0.019 0.000 1.031 113 S CB 0.198 63.369 63.200 -0.049 0.000 0.892 113 S HN 0.653 nan 8.310 nan 0.000 0.529 114 W N 1.049 122.362 121.300 0.023 0.000 2.962 114 W HA 0.702 5.362 4.660 0.000 0.000 0.341 114 W C -1.037 175.487 176.519 0.008 0.000 1.155 114 W CA -1.259 56.097 57.345 0.018 0.000 1.165 114 W CB 0.494 29.966 29.460 0.021 0.000 1.435 114 W HN 0.532 nan 8.180 nan 0.000 0.546 115 V N 0.887 120.965 119.914 0.274 0.000 2.732 115 V HA 0.813 4.934 4.120 0.000 0.000 0.310 115 V C 0.131 176.448 176.094 0.371 0.000 1.053 115 V CA -0.570 61.815 62.300 0.142 0.000 0.957 115 V CB 1.269 33.117 31.823 0.042 0.000 1.018 115 V HN 0.915 nan 8.190 nan 0.000 0.452 116 A N 5.531 128.507 122.820 0.260 0.000 3.048 116 A HA 0.398 4.718 4.320 0.000 0.000 0.264 116 A C 0.827 178.518 177.584 0.178 0.000 1.796 116 A CA -0.358 51.886 52.037 0.345 0.000 1.445 116 A CB -0.939 18.210 19.000 0.249 0.000 1.074 116 A HN 0.904 nan 8.150 nan 0.000 0.621 117 R N 0.279 120.876 120.500 0.161 0.000 2.738 117 R HA 0.268 4.608 4.340 0.000 0.000 0.275 117 R C 0.006 176.348 176.300 0.069 0.000 1.121 117 R CA -0.447 55.708 56.100 0.092 0.000 1.207 117 R CB 0.451 30.798 30.300 0.078 0.000 1.141 117 R HN 0.599 nan 8.270 nan 0.000 0.571 118 R N 0.667 121.194 120.500 0.046 0.000 2.643 118 R HA -0.048 4.292 4.340 0.000 0.000 0.270 118 R C 0.006 176.319 176.300 0.022 0.000 1.061 118 R CA 0.068 56.189 56.100 0.034 0.000 1.107 118 R CB 0.214 30.532 30.300 0.029 0.000 0.999 118 R HN 0.491 nan 8.270 nan 0.000 0.460 119 D N 3.199 123.606 120.400 0.012 0.000 3.168 119 D HA 0.188 4.828 4.640 0.000 0.000 0.255 119 D C -0.960 175.339 176.300 -0.002 0.000 1.314 119 D CA 0.016 54.012 54.000 -0.007 0.000 0.900 119 D CB -0.193 40.597 40.800 -0.016 0.000 1.072 119 D HN 0.261 nan 8.370 nan 0.000 0.487 120 L N 0.587 121.815 121.223 0.007 0.000 2.350 120 L HA 0.604 4.944 4.340 0.000 0.000 0.260 120 L C -2.311 174.570 176.870 0.019 0.000 1.015 120 L CA -2.284 52.564 54.840 0.013 0.000 0.821 120 L CB 2.493 44.564 42.059 0.019 0.000 1.370 120 L HN -0.095 nan 8.230 nan 0.000 0.416 121 P HA 0.090 nan 4.420 nan 0.000 0.279 121 P C -0.923 176.402 177.300 0.042 0.000 1.239 121 P CA -0.383 62.740 63.100 0.038 0.000 0.789 121 P CB 0.867 32.594 31.700 0.045 0.000 0.933 122 E N 2.182 122.413 120.200 0.053 0.000 2.465 122 E HA 0.088 4.438 4.350 0.000 0.000 0.260 122 E C -0.525 176.103 176.600 0.047 0.000 0.980 122 E CA -0.117 56.315 56.400 0.053 0.000 0.927 122 E CB 0.070 29.805 29.700 0.058 0.000 0.934 122 E HN 0.330 nan 8.360 nan 0.000 0.459 123 L N 3.416 124.663 121.223 0.041 0.000 2.352 123 L HA 0.361 4.702 4.340 0.000 0.000 0.269 123 L C 0.350 177.236 176.870 0.027 0.000 1.034 123 L CA -1.214 53.622 54.840 -0.006 0.000 0.806 123 L CB 0.948 42.928 42.059 -0.131 0.000 1.244 123 L HN 0.638 nan 8.230 nan 0.000 0.447 124 D N 0.368 120.772 120.400 0.008 0.000 2.478 124 D HA 0.126 4.766 4.640 0.000 0.000 0.269 124 D C 1.109 177.437 176.300 0.047 0.000 1.232 124 D CA -0.410 53.623 54.000 0.055 0.000 1.059 124 D CB 0.764 41.630 40.800 0.110 0.000 1.104 124 D HN 0.572 nan 8.370 nan 0.000 0.566 125 G N -2.010 106.799 108.800 0.016 0.000 2.679 125 G HA2 -0.161 3.799 3.960 0.000 0.000 0.212 125 G HA3 -0.161 3.799 3.960 0.000 0.000 0.212 125 G C 0.787 175.589 174.900 -0.163 0.000 1.137 125 G CA 0.470 45.546 45.100 -0.041 0.000 0.787 125 G HN 0.610 nan 8.290 nan 0.000 0.534 126 H N -1.423 117.655 119.070 0.012 0.000 2.652 126 H HA 0.343 4.899 4.556 0.000 0.000 0.274 126 H C 1.933 176.995 175.328 -0.444 0.000 1.021 126 H CA 0.278 56.270 56.048 -0.094 0.000 1.187 126 H CB 0.875 30.660 29.762 0.038 0.000 1.505 126 H HN 0.311 nan 8.280 nan 0.000 0.530 127 G N 0.477 108.922 108.800 -0.591 0.000 2.157 127 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 127 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 127 G C -0.328 174.242 174.900 -0.551 0.000 0.979 127 G CA -0.139 44.445 45.100 -0.859 0.000 0.650 127 G HN 0.521 nan 8.290 nan 0.000 0.529 128 H N 0.328 119.326 119.070 -0.119 0.000 2.482 128 H HA 0.489 5.045 4.556 0.000 0.000 0.344 128 H C 0.433 175.729 175.328 -0.054 0.000 1.151 128 H CA -0.789 55.221 56.048 -0.063 0.000 1.300 128 H CB 0.535 30.284 29.762 -0.021 0.000 1.494 128 H HN 0.114 nan 8.280 nan 0.000 0.542 129 N N 1.978 120.733 118.700 0.091 0.000 2.365 129 N HA -0.087 4.653 4.740 0.000 0.000 0.265 129 N C 1.120 176.659 175.510 0.047 0.000 1.288 129 N CA 0.275 53.353 53.050 0.048 0.000 0.869 129 N CB 0.584 39.089 38.487 0.031 0.000 1.071 129 N HN 0.618 nan 8.380 nan 0.000 0.480 130 K N 2.463 122.895 120.400 0.053 0.000 2.044 130 K HA -0.012 4.308 4.320 0.000 0.000 0.210 130 K C 0.137 176.760 176.600 0.038 0.000 1.049 130 K CA 1.103 57.422 56.287 0.053 0.000 0.927 130 K CB 0.145 32.684 32.500 0.065 0.000 0.713 130 K HN 0.557 nan 8.250 nan 0.000 0.443 131 I N 1.232 121.846 120.570 0.074 0.000 2.441 131 I HA 0.284 4.454 4.170 0.000 0.000 0.295 131 I C -0.669 175.483 176.117 0.057 0.000 0.994 131 I CA -0.819 60.551 61.300 0.117 0.000 1.144 131 I CB 1.938 40.107 38.000 0.281 0.000 1.314 131 I HN -0.011 nan 8.210 nan 0.000 0.445 132 K N 6.047 126.390 120.400 -0.094 0.000 2.527 132 K HA 0.455 4.775 4.320 0.000 0.000 0.260 132 K C -2.820 173.361 176.600 -0.699 0.000 0.937 132 K CA -1.737 54.310 56.287 -0.400 0.000 0.826 132 K CB 2.815 35.113 32.500 -0.337 0.000 1.359 132 K HN 0.208 nan 8.250 nan 0.000 0.434 133 P HA 0.045 nan 4.420 nan 0.000 0.271 133 P C 0.379 177.370 177.300 -0.516 0.000 1.216 133 P CA -0.020 62.364 63.100 -1.193 0.000 0.776 133 P CB 0.672 31.667 31.700 -1.176 0.000 0.881 134 M N 3.151 122.572 119.600 -0.298 0.000 2.279 134 M HA -0.188 4.292 4.480 0.000 0.000 0.264 134 M C 2.000 178.239 176.300 -0.101 0.000 1.062 134 M CA 1.792 57.003 55.300 -0.148 0.000 1.099 134 M CB -0.300 32.287 32.600 -0.022 0.000 1.394 134 M HN 0.311 nan 8.290 nan 0.000 0.426 135 K N -0.169 120.158 120.400 -0.121 0.000 2.152 135 K HA -0.120 4.200 4.320 0.000 0.000 0.206 135 K C 1.272 177.811 176.600 -0.103 0.000 1.048 135 K CA 1.673 57.910 56.287 -0.084 0.000 0.933 135 K CB -0.384 32.074 32.500 -0.070 0.000 0.721 135 K HN 0.346 nan 8.250 nan 0.000 0.447 136 A N 0.593 123.310 122.820 -0.171 0.000 2.345 136 A HA 0.446 4.766 4.320 0.000 0.000 0.225 136 A C 0.606 178.104 177.584 -0.143 0.000 1.243 136 A CA 0.057 52.000 52.037 -0.156 0.000 0.875 136 A CB 0.194 19.072 19.000 -0.203 0.000 0.929 136 A HN 0.386 nan 8.150 nan 0.000 0.502 137 A N 0.731 123.474 122.820 -0.130 0.000 2.394 137 A HA 0.683 5.003 4.320 0.000 0.000 0.333 137 A C 0.420 178.059 177.584 0.091 0.000 1.397 137 A CA 0.094 52.066 52.037 -0.108 0.000 0.884 137 A CB -0.247 18.557 19.000 -0.326 0.000 1.147 137 A HN 0.969 nan 8.150 nan 0.000 0.505 138 A N 1.484 124.359 122.820 0.092 0.000 2.450 138 A HA 0.541 4.861 4.320 0.000 0.000 0.255 138 A C 1.520 179.214 177.584 0.183 0.000 1.096 138 A CA 0.700 52.800 52.037 0.105 0.000 0.778 138 A CB -0.232 18.791 19.000 0.039 0.000 1.031 138 A HN 2.562 nan 8.150 nan 0.000 0.494 139 G N 1.057 109.938 108.800 0.135 0.000 2.241 139 G HA2 -0.222 3.738 3.960 0.000 0.000 0.244 139 G HA3 -0.222 3.738 3.960 0.000 0.000 0.244 139 G C 0.040 174.990 174.900 0.084 0.000 0.998 139 G CA 0.205 45.350 45.100 0.075 0.000 0.621 139 G HN 0.651 nan 8.290 nan 0.000 0.519 140 F N 3.611 123.610 119.950 0.082 0.000 2.412 140 F HA 0.651 5.178 4.527 0.000 0.000 0.348 140 F C 1.127 177.005 175.800 0.129 0.000 1.102 140 F CA 0.416 58.449 58.000 0.055 0.000 1.196 140 F CB 0.810 39.802 39.000 -0.012 0.000 1.144 140 F HN 0.439 nan 8.300 nan 0.000 0.541 141 H N 0.069 119.200 119.070 0.103 0.000 3.037 141 H HA 0.417 4.973 4.556 0.000 0.000 0.355 141 H C -1.566 173.802 175.328 0.067 0.000 1.263 141 H CA -1.206 54.883 56.048 0.069 0.000 1.129 141 H CB 0.437 30.208 29.762 0.016 0.000 1.861 141 H HN 0.242 nan 8.280 nan 0.000 0.546 142 V N 2.848 122.834 119.914 0.119 0.000 2.421 142 V HA -0.006 4.114 4.120 0.000 0.000 0.271 142 V C 1.527 177.670 176.094 0.083 0.000 1.031 142 V CA 0.809 63.145 62.300 0.059 0.000 1.032 142 V CB 0.452 32.323 31.823 0.080 0.000 1.009 142 V HN 0.893 nan 8.190 nan 0.000 0.477 143 S N 3.136 118.822 115.700 -0.024 0.000 2.486 143 S HA 0.527 4.997 4.470 0.000 0.000 0.220 143 S C 0.621 175.243 174.600 0.037 0.000 1.011 143 S CA 0.341 58.558 58.200 0.027 0.000 0.921 143 S CB 0.398 63.553 63.200 -0.075 0.000 0.785 143 S HN 1.226 nan 8.310 nan 0.000 0.517 144 A N -0.377 122.457 122.820 0.024 0.000 2.605 144 A HA 0.738 5.058 4.320 0.000 0.000 0.294 144 A C 0.219 177.818 177.584 0.025 0.000 1.062 144 A CA -0.237 51.815 52.037 0.024 0.000 0.682 144 A CB 0.556 19.565 19.000 0.015 0.000 1.278 144 A HN 1.730 nan 8.150 nan 0.000 0.410 145 G N 0.264 109.079 108.800 0.025 0.000 2.756 145 G HA2 0.351 4.311 3.960 0.000 0.000 0.678 145 G HA3 0.351 4.311 3.960 0.000 0.000 0.678 145 G C -0.435 174.484 174.900 0.031 0.000 1.349 145 G CA -0.029 45.086 45.100 0.026 0.000 0.847 145 G HN 1.851 nan 8.290 nan 0.000 0.548 146 K N 0.454 120.873 120.400 0.031 0.000 2.322 146 K HA 0.370 4.690 4.320 0.000 0.000 0.283 146 K C 0.502 177.126 176.600 0.040 0.000 1.042 146 K CA -0.493 55.814 56.287 0.034 0.000 0.958 146 K CB 0.614 33.134 32.500 0.032 0.000 0.984 146 K HN 0.668 nan 8.250 nan 0.000 0.473 147 N N 6.039 124.765 118.700 0.044 0.000 2.420 147 N HA 0.092 4.832 4.740 0.000 0.000 0.262 147 N C -1.874 173.666 175.510 0.051 0.000 1.144 147 N CA -1.859 51.221 53.050 0.051 0.000 0.952 147 N CB 0.911 39.430 38.487 0.054 0.000 1.081 147 N HN 0.455 nan 8.380 nan 0.000 0.480 148 P HA 0.007 nan 4.420 nan 0.000 0.229 148 P C 0.389 177.724 177.300 0.058 0.000 1.160 148 P CA 0.566 63.701 63.100 0.058 0.000 0.777 148 P CB 0.307 32.047 31.700 0.067 0.000 0.814 149 I N 0.357 120.964 120.570 0.061 0.000 2.587 149 I HA 0.157 4.327 4.170 0.000 0.000 0.284 149 I C 1.588 177.733 176.117 0.047 0.000 1.134 149 I CA 1.135 62.471 61.300 0.060 0.000 1.410 149 I CB -0.284 37.754 38.000 0.063 0.000 1.392 149 I HN 0.162 nan 8.210 nan 0.000 0.545 150 G N 5.249 114.075 108.800 0.043 0.000 2.213 150 G HA2 -0.209 3.751 3.960 0.000 0.000 0.226 150 G HA3 -0.209 3.751 3.960 0.000 0.000 0.226 150 G C 0.135 175.052 174.900 0.028 0.000 0.992 150 G CA -0.639 44.480 45.100 0.032 0.000 0.632 150 G HN 0.445 nan 8.290 nan 0.000 0.511 151 L N 3.065 124.308 121.223 0.034 0.000 2.397 151 L HA 0.393 4.733 4.340 0.000 0.000 0.271 151 L C -1.323 175.560 176.870 0.023 0.000 1.148 151 L CA -1.890 52.968 54.840 0.030 0.000 0.825 151 L CB 0.808 42.890 42.059 0.039 0.000 1.117 151 L HN 0.026 nan 8.230 nan 0.000 0.456 152 P HA 0.097 nan 4.420 nan 0.000 0.275 152 P C -0.936 176.363 177.300 -0.001 0.000 1.228 152 P CA -0.221 62.876 63.100 -0.004 0.000 0.786 152 P CB 1.388 33.084 31.700 -0.007 0.000 0.927 153 V N 4.027 123.919 119.914 -0.037 0.000 2.417 153 V HA 0.438 4.558 4.120 0.000 0.000 0.291 153 V C 0.637 176.661 176.094 -0.118 0.000 1.024 153 V CA -0.563 61.712 62.300 -0.042 0.000 0.861 153 V CB 1.312 33.116 31.823 -0.031 0.000 0.985 153 V HN 0.547 nan 8.190 nan 0.000 0.436 154 R N 2.545 123.015 120.500 -0.051 0.000 2.494 154 R HA 0.685 5.026 4.340 0.000 0.000 0.305 154 R C 0.183 176.427 176.300 -0.093 0.000 0.959 154 R CA -0.327 55.742 56.100 -0.052 0.000 0.864 154 R CB 1.853 32.206 30.300 0.089 0.000 1.159 154 R HN 0.893 nan 8.270 nan 0.000 0.446 155 G N 0.719 109.486 108.800 -0.056 0.000 2.547 155 G HA2 0.150 4.110 3.960 0.000 0.000 0.291 155 G HA3 0.150 4.110 3.960 0.000 0.000 0.291 155 G C 1.073 175.953 174.900 -0.033 0.000 1.211 155 G CA -0.446 44.691 45.100 0.062 0.000 0.950 155 G HN 0.979 nan 8.290 nan 0.000 0.504 156 C N -0.540 118.755 119.300 -0.008 0.000 2.422 156 C HA -0.027 4.433 4.460 0.000 0.000 0.286 156 C C 1.738 176.799 174.990 0.120 0.000 1.412 156 C CA 0.894 59.959 59.018 0.078 0.000 1.786 156 C CB -0.891 26.892 27.740 0.070 0.000 1.835 156 C HN 0.664 nan 8.230 nan 0.000 0.533 157 D N 0.985 121.441 120.400 0.094 0.000 2.352 157 D HA -0.002 4.638 4.640 0.000 0.000 0.232 157 D C 1.104 177.452 176.300 0.079 0.000 1.055 157 D CA 0.061 54.109 54.000 0.080 0.000 0.891 157 D CB -0.865 39.974 40.800 0.067 0.000 0.897 157 D HN 0.705 nan 8.370 nan 0.000 0.529 158 L N -1.389 119.902 121.223 0.112 0.000 4.040 158 L HA -0.250 4.090 4.340 0.000 0.000 0.410 158 L C -0.054 176.851 176.870 0.058 0.000 1.187 158 L CA 0.435 55.342 54.840 0.111 0.000 0.956 158 L CB -1.804 40.308 42.059 0.089 0.000 2.022 158 L HN 0.098 nan 8.230 nan 0.000 0.897 159 E N 0.390 120.608 120.200 0.031 0.000 2.221 159 E HA 0.608 4.958 4.350 0.000 0.000 0.268 159 E C -0.192 176.373 176.600 -0.058 0.000 0.933 159 E CA -0.771 55.625 56.400 -0.006 0.000 0.809 159 E CB 1.172 30.869 29.700 -0.005 0.000 1.190 159 E HN 0.078 nan 8.360 nan 0.000 0.406 160 I N 3.334 123.859 120.570 -0.075 0.000 2.379 160 I HA 0.172 4.342 4.170 0.000 0.000 0.290 160 I C 0.927 176.912 176.117 -0.220 0.000 1.063 160 I CA 0.156 61.380 61.300 -0.127 0.000 1.351 160 I CB 0.295 38.248 38.000 -0.080 0.000 1.410 160 I HN 0.701 nan 8.210 nan 0.000 0.505 161 A N 4.820 127.389 122.820 -0.418 0.000 2.095 161 A HA 0.587 4.907 4.320 0.000 0.000 0.212 161 A C 1.058 178.396 177.584 -0.410 0.000 1.162 161 A CA 0.927 52.588 52.037 -0.627 0.000 0.753 161 A CB 0.045 18.001 19.000 -1.740 0.000 0.840 161 A HN 0.839 nan 8.150 nan 0.000 0.468 162 G N -0.738 107.891 108.800 -0.286 0.000 2.335 162 G HA2 0.442 4.402 3.960 0.000 0.000 0.291 162 G HA3 0.442 4.402 3.960 0.000 0.000 0.291 162 G C -1.482 173.369 174.900 -0.082 0.000 1.261 162 G CA -0.110 44.902 45.100 -0.148 0.000 0.871 162 G HN 0.605 nan 8.290 nan 0.000 0.491 163 K N -0.695 119.686 120.400 -0.033 0.000 2.502 163 K HA 0.693 5.013 4.320 0.000 0.000 0.257 163 K C -1.079 175.536 176.600 0.025 0.000 0.938 163 K CA -0.773 55.513 56.287 -0.003 0.000 0.819 163 K CB 2.467 34.967 32.500 -0.000 0.000 1.333 163 K HN 0.471 nan 8.250 nan 0.000 0.434 164 V N 3.140 123.078 119.914 0.041 0.000 2.508 164 V HA 0.054 4.175 4.120 0.000 0.000 0.281 164 V C 1.088 177.221 176.094 0.066 0.000 1.041 164 V CA -0.233 62.106 62.300 0.065 0.000 1.016 164 V CB 0.902 32.769 31.823 0.073 0.000 0.984 164 V HN 0.737 nan 8.190 nan 0.000 0.478 165 V N -0.532 119.432 119.914 0.083 0.000 3.556 165 V HA 0.535 4.655 4.120 0.000 0.000 0.287 165 V C 0.131 176.284 176.094 0.098 0.000 1.422 165 V CA 0.325 62.672 62.300 0.079 0.000 1.038 165 V CB 0.595 32.460 31.823 0.070 0.000 0.850 165 V HN 0.790 nan 8.190 nan 0.000 0.437 166 D N -0.851 119.633 120.400 0.140 0.000 2.710 166 D HA 0.508 5.148 4.640 0.000 0.000 0.276 166 D C -1.577 174.859 176.300 0.227 0.000 1.267 166 D CA -0.385 53.710 54.000 0.157 0.000 0.772 166 D CB 2.209 43.099 40.800 0.151 0.000 1.299 166 D HN 0.145 nan 8.370 nan 0.000 0.421 167 I N 1.120 121.810 120.570 0.199 0.000 2.441 167 I HA 0.410 4.580 4.170 0.000 0.000 0.295 167 I C -0.613 175.677 176.117 0.290 0.000 0.994 167 I CA -0.734 60.712 61.300 0.245 0.000 1.144 167 I CB 1.389 39.478 38.000 0.148 0.000 1.314 167 I HN 0.176 nan 8.210 nan 0.000 0.445 168 W N 6.371 127.722 121.300 0.084 0.000 2.361 168 W HA 0.564 5.224 4.660 0.000 0.000 0.309 168 W C -0.297 176.251 176.519 0.049 0.000 1.122 168 W CA -0.709 56.684 57.345 0.080 0.000 1.208 168 W CB 1.476 31.044 29.460 0.179 0.000 1.246 168 W HN 0.173 nan 8.180 nan 0.000 0.490 169 V N 0.743 120.708 119.914 0.085 0.000 2.715 169 V HA 0.477 4.597 4.120 0.000 0.000 0.310 169 V C -0.418 175.643 176.094 -0.055 0.000 1.054 169 V CA -1.025 61.260 62.300 -0.025 0.000 0.928 169 V CB 2.050 33.757 31.823 -0.193 0.000 1.007 169 V HN 0.477 nan 8.190 nan 0.000 0.437 170 D N 2.718 123.107 120.400 -0.018 0.000 2.344 170 D HA 0.296 4.936 4.640 0.000 0.000 0.253 170 D C 1.024 177.290 176.300 -0.057 0.000 1.255 170 D CA 0.192 54.187 54.000 -0.008 0.000 0.894 170 D CB 1.207 42.022 40.800 0.025 0.000 1.067 170 D HN 0.631 nan 8.370 nan 0.000 0.492 171 I N 5.953 126.452 120.570 -0.119 0.000 2.142 171 I HA -0.158 4.012 4.170 0.000 0.000 0.240 171 I C -0.478 175.715 176.117 0.127 0.000 1.078 171 I CA 0.656 61.881 61.300 -0.124 0.000 1.343 171 I CB -0.849 37.042 38.000 -0.181 0.000 1.046 171 I HN 0.434 nan 8.210 nan 0.000 0.405 172 P HA -0.181 nan 4.420 nan 0.000 0.217 172 P C 1.163 178.530 177.300 0.111 0.000 1.150 172 P CA 1.571 64.747 63.100 0.126 0.000 0.832 172 P CB -0.116 31.648 31.700 0.105 0.000 0.787 173 E N -0.422 119.830 120.200 0.087 0.000 2.489 173 E HA -0.011 4.339 4.350 0.000 0.000 0.193 173 E C 0.063 176.717 176.600 0.091 0.000 1.057 173 E CA 0.001 56.445 56.400 0.072 0.000 0.866 173 E CB -0.163 29.565 29.700 0.047 0.000 0.916 173 E HN 0.328 nan 8.360 nan 0.000 0.500 174 Q N 0.147 120.038 119.800 0.152 0.000 2.437 174 Q HA -0.207 4.133 4.340 0.000 0.000 0.354 174 Q C -0.295 175.788 176.000 0.139 0.000 1.402 174 Q CA 0.721 56.661 55.803 0.229 0.000 1.020 174 Q CB -1.359 27.488 28.738 0.181 0.000 1.220 174 Q HN 0.304 nan 8.270 nan 0.000 0.368 175 M N -0.199 119.460 119.600 0.098 0.000 2.433 175 M HA 0.584 5.064 4.480 0.000 0.000 0.290 175 M C -1.180 175.142 176.300 0.036 0.000 1.173 175 M CA -0.393 54.939 55.300 0.053 0.000 0.905 175 M CB 1.967 34.584 32.600 0.028 0.000 1.692 175 M HN 0.250 nan 8.290 nan 0.000 0.462 176 A N 3.832 126.671 122.820 0.031 0.000 2.450 176 A HA 0.428 4.748 4.320 0.000 0.000 0.255 176 A C 0.326 177.895 177.584 -0.024 0.000 1.096 176 A CA -0.069 51.986 52.037 0.031 0.000 0.778 176 A CB 0.325 19.348 19.000 0.039 0.000 1.031 176 A HN 1.058 nan 8.150 nan 0.000 0.494 177 R N 0.909 121.389 120.500 -0.032 0.000 2.276 177 R HA 0.265 4.605 4.340 0.000 0.000 0.195 177 R C -0.905 175.057 176.300 -0.563 0.000 0.908 177 R CA 0.616 56.551 56.100 -0.275 0.000 1.083 177 R CB 0.442 30.591 30.300 -0.252 0.000 1.182 177 R HN 0.695 nan 8.270 nan 0.000 0.608 178 F N 0.463 120.453 119.950 0.067 0.000 2.599 178 F HA 0.450 4.977 4.527 0.000 0.000 0.311 178 F C -0.422 175.409 175.800 0.052 0.000 1.076 178 F CA -0.976 57.020 58.000 -0.006 0.000 0.937 178 F CB 1.555 40.449 39.000 -0.177 0.000 1.282 178 F HN -0.289 nan 8.300 nan 0.000 0.460 179 L N 1.630 122.978 121.223 0.209 0.000 2.307 179 L HA 0.423 4.763 4.340 0.000 0.000 0.282 179 L C -0.133 176.809 176.870 0.120 0.000 1.051 179 L CA -0.548 54.396 54.840 0.173 0.000 0.804 179 L CB 1.536 43.672 42.059 0.128 0.000 1.197 179 L HN 0.640 nan 8.230 nan 0.000 0.431 180 E N 2.690 122.983 120.200 0.154 0.000 2.167 180 E HA 0.383 4.733 4.350 0.000 0.000 0.284 180 E C -1.430 175.226 176.600 0.093 0.000 1.016 180 E CA -0.578 55.873 56.400 0.085 0.000 0.817 180 E CB 1.487 31.336 29.700 0.248 0.000 1.080 180 E HN 0.311 nan 8.360 nan 0.000 0.397 181 V N 4.839 124.789 119.914 0.060 0.000 2.417 181 V HA 0.192 4.312 4.120 0.000 0.000 0.291 181 V C -0.045 176.077 176.094 0.047 0.000 1.024 181 V CA -0.709 61.632 62.300 0.068 0.000 0.861 181 V CB 1.500 33.386 31.823 0.105 0.000 0.985 181 V HN 0.741 nan 8.190 nan 0.000 0.436 182 E N 4.531 124.752 120.200 0.034 0.000 2.229 182 E HA 0.468 4.818 4.350 0.000 0.000 0.283 182 E C -0.953 175.647 176.600 -0.001 0.000 1.030 182 E CA -0.414 55.997 56.400 0.019 0.000 0.836 182 E CB 0.873 30.584 29.700 0.018 0.000 1.068 182 E HN 0.565 nan 8.360 nan 0.000 0.401 183 L N 3.877 125.099 121.223 -0.001 0.000 2.400 183 L HA 0.237 4.577 4.340 0.000 0.000 0.264 183 L C 1.429 178.287 176.870 -0.020 0.000 1.061 183 L CA -0.738 54.092 54.840 -0.016 0.000 0.799 183 L CB 0.639 42.703 42.059 0.007 0.000 1.240 183 L HN 0.563 nan 8.230 nan 0.000 0.461 184 K N 1.414 121.796 120.400 -0.029 0.000 2.127 184 K HA -0.231 4.089 4.320 0.000 0.000 0.208 184 K C 1.249 177.841 176.600 -0.013 0.000 1.047 184 K CA 2.208 58.481 56.287 -0.024 0.000 0.927 184 K CB -0.242 32.242 32.500 -0.026 0.000 0.716 184 K HN 0.748 nan 8.250 nan 0.000 0.450 185 D N -2.109 118.286 120.400 -0.009 0.000 2.349 185 D HA 0.090 4.731 4.640 0.000 0.000 0.224 185 D C 1.176 177.472 176.300 -0.006 0.000 1.029 185 D CA 0.798 54.794 54.000 -0.007 0.000 0.879 185 D CB -0.029 40.767 40.800 -0.006 0.000 0.906 185 D HN 0.392 nan 8.370 nan 0.000 0.528 186 G N 0.114 108.911 108.800 -0.005 0.000 2.213 186 G HA2 -0.279 3.681 3.960 0.000 0.000 0.236 186 G HA3 -0.279 3.681 3.960 0.000 0.000 0.236 186 G C 0.476 175.377 174.900 0.001 0.000 0.991 186 G CA 0.325 45.425 45.100 -0.001 0.000 0.629 186 G HN 0.804 nan 8.290 nan 0.000 0.517 187 S N 0.292 115.990 115.700 -0.003 0.000 2.608 187 S HA 0.699 5.169 4.470 0.000 0.000 0.261 187 S C 0.374 174.973 174.600 -0.001 0.000 1.314 187 S CA 0.889 59.086 58.200 -0.006 0.000 0.992 187 S CB 1.641 64.831 63.200 -0.016 0.000 0.935 187 S HN 1.671 nan 8.310 nan 0.000 0.564 188 T N -1.122 113.429 114.554 -0.006 0.000 2.926 188 T HA 0.812 5.162 4.350 0.000 0.000 0.289 188 T C -0.841 173.833 174.700 -0.043 0.000 1.054 188 T CA -1.165 60.932 62.100 -0.005 0.000 1.015 188 T CB 1.254 70.133 68.868 0.018 0.000 1.167 188 T HN 0.672 nan 8.240 nan 0.000 0.526 189 R N 0.346 120.816 120.500 -0.050 0.000 2.774 189 R HA 0.515 4.855 4.340 0.000 0.000 0.272 189 R C -1.008 175.195 176.300 -0.162 0.000 1.000 189 R CA -0.889 55.141 56.100 -0.116 0.000 0.906 189 R CB 1.777 32.038 30.300 -0.065 0.000 1.227 189 R HN 0.688 nan 8.270 nan 0.000 0.468 190 L N 2.594 123.637 121.223 -0.299 0.000 2.350 190 L HA 0.529 4.869 4.340 0.000 0.000 0.275 190 L C -0.074 176.729 176.870 -0.112 0.000 1.099 190 L CA -0.573 54.058 54.840 -0.349 0.000 0.808 190 L CB 0.618 42.187 42.059 -0.815 0.000 1.149 190 L HN 0.251 nan 8.230 nan 0.000 0.442 191 L N 4.451 125.710 121.223 0.060 0.000 2.362 191 L HA 0.491 4.831 4.340 0.000 0.000 0.275 191 L C -2.302 174.722 176.870 0.257 0.000 0.998 191 L CA -2.016 52.899 54.840 0.126 0.000 0.820 191 L CB 2.582 44.699 42.059 0.096 0.000 1.270 191 L HN 0.323 nan 8.230 nan 0.000 0.415 192 P HA 0.080 nan 4.420 nan 0.000 0.271 192 P C 0.423 177.679 177.300 -0.074 0.000 1.216 192 P CA -0.463 62.610 63.100 -0.045 0.000 0.776 192 P CB 0.850 32.521 31.700 -0.049 0.000 0.881 193 M N 2.095 121.599 119.600 -0.159 0.000 2.213 193 M HA -0.132 4.348 4.480 0.000 0.000 0.263 193 M C 1.497 177.765 176.300 -0.052 0.000 1.062 193 M CA 2.018 57.274 55.300 -0.074 0.000 1.105 193 M CB -1.373 31.174 32.600 -0.088 0.000 1.385 193 M HN 0.382 nan 8.290 nan 0.000 0.417 194 Q N -0.973 118.779 119.800 -0.080 0.000 2.437 194 Q HA 0.029 4.369 4.340 0.000 0.000 0.210 194 Q C 1.175 177.161 176.000 -0.023 0.000 0.972 194 Q CA 0.851 56.625 55.803 -0.048 0.000 0.903 194 Q CB -0.107 28.597 28.738 -0.057 0.000 0.967 194 Q HN 0.375 nan 8.270 nan 0.000 0.486 195 M N 0.022 119.612 119.600 -0.016 0.000 2.475 195 M HA 0.250 4.730 4.480 0.000 0.000 0.283 195 M C -0.113 176.197 176.300 0.016 0.000 1.165 195 M CA -0.086 55.214 55.300 -0.001 0.000 0.976 195 M CB 0.154 32.751 32.600 -0.006 0.000 1.428 195 M HN -0.002 nan 8.290 nan 0.000 0.495 196 V N -1.285 118.644 119.914 0.026 0.000 3.074 196 V HA 0.833 4.953 4.120 0.000 0.000 0.314 196 V C -0.958 175.172 176.094 0.061 0.000 1.117 196 V CA -0.982 61.349 62.300 0.051 0.000 1.014 196 V CB 2.864 34.723 31.823 0.060 0.000 1.057 196 V HN 0.132 nan 8.190 nan 0.000 0.438 197 K N 1.839 122.293 120.400 0.090 0.000 2.559 197 K HA 0.630 4.950 4.320 0.000 0.000 0.249 197 K C -1.238 175.416 176.600 0.089 0.000 0.958 197 K CA -0.466 55.875 56.287 0.090 0.000 0.901 197 K CB 1.377 33.949 32.500 0.120 0.000 1.124 197 K HN 0.752 nan 8.250 nan 0.000 0.437 198 V N 5.535 125.487 119.914 0.064 0.000 2.370 198 V HA 0.184 4.304 4.120 0.000 0.000 0.257 198 V C 0.356 176.481 176.094 0.051 0.000 1.064 198 V CA -0.336 61.999 62.300 0.059 0.000 0.975 198 V CB 0.368 32.220 31.823 0.049 0.000 1.067 198 V HN 0.714 nan 8.190 nan 0.000 0.485 199 Q N 2.426 122.259 119.800 0.055 0.000 2.171 199 Q HA 0.306 4.646 4.340 0.000 0.000 0.217 199 Q C 1.454 177.475 176.000 0.035 0.000 0.995 199 Q CA 0.027 55.854 55.803 0.039 0.000 0.979 199 Q CB 0.939 29.699 28.738 0.037 0.000 1.152 199 Q HN 0.790 nan 8.270 nan 0.000 0.525 200 S N -0.740 114.976 115.700 0.026 0.000 2.436 200 S HA -0.133 4.337 4.470 0.000 0.000 0.228 200 S C 0.930 175.545 174.600 0.025 0.000 1.014 200 S CA 1.375 59.589 58.200 0.024 0.000 0.950 200 S CB -0.427 62.784 63.200 0.018 0.000 0.784 200 S HN 0.794 nan 8.310 nan 0.000 0.504 201 N N 0.810 119.526 118.700 0.026 0.000 2.170 201 N HA 0.230 4.970 4.740 0.000 0.000 0.222 201 N C -0.009 175.520 175.510 0.031 0.000 1.218 201 N CA -0.804 52.261 53.050 0.025 0.000 0.889 201 N CB 0.553 39.051 38.487 0.019 0.000 1.083 201 N HN 0.550 nan 8.380 nan 0.000 0.520 202 R N -1.380 119.144 120.500 0.041 0.000 2.780 202 R HA 0.412 4.752 4.340 0.000 0.000 0.280 202 R C -2.187 174.155 176.300 0.070 0.000 1.016 202 R CA -0.905 55.226 56.100 0.052 0.000 0.854 202 R CB 0.692 31.029 30.300 0.061 0.000 1.293 202 R HN -0.139 nan 8.270 nan 0.000 0.483 203 V N 1.138 121.099 119.914 0.078 0.000 2.417 203 V HA 0.356 4.476 4.120 0.000 0.000 0.291 203 V C -0.901 175.273 176.094 0.133 0.000 1.024 203 V CA -0.674 61.685 62.300 0.098 0.000 0.861 203 V CB 1.191 33.064 31.823 0.083 0.000 0.985 203 V HN 0.733 nan 8.190 nan 0.000 0.436 204 H N 3.465 122.570 119.070 0.058 0.000 2.459 204 H HA 0.688 5.244 4.556 0.000 0.000 0.332 204 H C -0.949 174.432 175.328 0.088 0.000 1.094 204 H CA -0.400 55.689 56.048 0.068 0.000 1.224 204 H CB 1.715 31.506 29.762 0.048 0.000 1.449 204 H HN 0.411 nan 8.280 nan 0.000 0.484 205 V N 5.988 125.692 119.914 -0.351 0.000 2.326 205 V HA 0.106 4.227 4.120 0.000 0.000 0.281 205 V C 0.678 176.609 176.094 -0.272 0.000 1.015 205 V CA -0.826 61.383 62.300 -0.153 0.000 0.823 205 V CB 1.091 32.950 31.823 0.059 0.000 1.009 205 V HN 0.838 nan 8.190 nan 0.000 0.436 206 N N 3.736 122.381 118.700 -0.091 0.000 2.216 206 N HA -0.050 4.690 4.740 0.000 0.000 0.183 206 N C 1.932 177.435 175.510 -0.011 0.000 1.017 206 N CA 1.483 54.541 53.050 0.013 0.000 0.861 206 N CB 0.162 38.716 38.487 0.112 0.000 0.986 206 N HN 0.772 nan 8.380 nan 0.000 0.428 207 A N 0.328 123.125 122.820 -0.038 0.000 2.019 207 A HA 0.047 4.367 4.320 0.000 0.000 0.219 207 A C 0.835 178.367 177.584 -0.086 0.000 1.164 207 A CA 0.810 52.811 52.037 -0.061 0.000 0.644 207 A CB -0.090 18.867 19.000 -0.072 0.000 0.805 207 A HN 0.208 nan 8.150 nan 0.000 0.449 208 L N -0.049 121.112 121.223 -0.103 0.000 2.381 208 L HA 0.410 4.750 4.340 0.000 0.000 0.268 208 L C 0.055 176.964 176.870 0.066 0.000 0.997 208 L CA -0.806 53.966 54.840 -0.114 0.000 0.818 208 L CB 2.276 44.096 42.059 -0.399 0.000 1.310 208 L HN 0.216 nan 8.230 nan 0.000 0.416 209 S N -0.732 115.035 115.700 0.110 0.000 2.632 209 S HA 0.191 4.661 4.470 0.000 0.000 0.271 209 S C 1.125 175.946 174.600 0.368 0.000 1.260 209 S CA -0.143 58.170 58.200 0.188 0.000 1.010 209 S CB 1.613 64.879 63.200 0.111 0.000 0.965 209 S HN 0.755 nan 8.310 nan 0.000 0.534 210 S N 0.735 116.591 115.700 0.260 0.000 2.387 210 S HA -0.238 4.232 4.470 0.000 0.000 0.230 210 S C 1.347 176.096 174.600 0.249 0.000 1.035 210 S CA 1.404 59.697 58.200 0.154 0.000 1.014 210 S CB -1.014 62.169 63.200 -0.029 0.000 0.836 210 S HN 0.914 nan 8.310 nan 0.000 0.466 211 D N 1.413 121.925 120.400 0.186 0.000 2.371 211 D HA -0.048 4.592 4.640 0.000 0.000 0.221 211 D C 1.564 177.977 176.300 0.188 0.000 0.986 211 D CA 0.491 54.582 54.000 0.150 0.000 0.899 211 D CB -0.286 40.571 40.800 0.095 0.000 0.902 211 D HN 0.488 nan 8.370 nan 0.000 0.530 212 L N -1.011 120.362 121.223 0.249 0.000 2.640 212 L HA 0.188 4.528 4.340 0.000 0.000 0.230 212 L C 1.470 178.472 176.870 0.221 0.000 1.123 212 L CA -0.329 54.636 54.840 0.208 0.000 0.900 212 L CB -0.108 42.022 42.059 0.119 0.000 1.146 212 L HN -0.194 nan 8.230 nan 0.000 0.484 213 F N 0.948 120.950 119.950 0.087 0.000 2.186 213 F HA -0.156 4.371 4.527 0.000 0.000 0.299 213 F C 2.590 178.382 175.800 -0.013 0.000 1.090 213 F CA 1.335 59.364 58.000 0.049 0.000 1.307 213 F CB -0.459 38.551 39.000 0.018 0.000 1.019 213 F HN 0.069 nan 8.300 nan 0.000 0.489 214 A N -0.067 122.852 122.820 0.165 0.000 2.015 214 A HA -0.008 4.312 4.320 0.000 0.000 0.219 214 A C 2.511 180.065 177.584 -0.051 0.000 1.163 214 A CA 1.517 53.580 52.037 0.043 0.000 0.646 214 A CB -1.481 17.544 19.000 0.043 0.000 0.806 214 A HN 0.393 nan 8.150 nan 0.000 0.448 215 G N -0.138 108.636 108.800 -0.044 0.000 2.448 215 G HA2 0.081 4.041 3.960 0.000 0.000 0.218 215 G HA3 0.081 4.041 3.960 0.000 0.000 0.218 215 G C 0.712 175.207 174.900 -0.676 0.000 1.135 215 G CA 0.097 45.101 45.100 -0.159 0.000 0.784 215 G HN 0.488 nan 8.290 nan 0.000 0.543 216 I N 2.444 122.547 120.570 -0.779 0.000 2.906 216 I HA -0.003 4.167 4.170 0.000 0.000 0.301 216 I C -1.856 173.915 176.117 -0.576 0.000 1.221 216 I CA -1.216 59.527 61.300 -0.928 0.000 1.435 216 I CB 0.508 38.259 38.000 -0.416 0.000 1.345 216 I HN -0.010 nan 8.210 nan 0.000 0.558 217 P HA -0.012 nan 4.420 nan 0.000 0.265 217 P C -0.197 176.925 177.300 -0.297 0.000 1.187 217 P CA 0.026 62.906 63.100 -0.365 0.000 0.766 217 P CB 0.387 31.875 31.700 -0.354 0.000 0.820 218 T N 0.479 114.889 114.554 -0.239 0.000 2.944 218 T HA 0.701 5.052 4.350 0.000 0.000 0.284 218 T C 0.363 174.942 174.700 -0.202 0.000 1.010 218 T CA -0.921 61.056 62.100 -0.205 0.000 1.025 218 T CB 0.622 69.399 68.868 -0.151 0.000 1.079 218 T HN 0.341 nan 8.240 nan 0.000 0.516 219 I N -0.590 119.868 120.570 -0.186 0.000 2.607 219 I HA 0.513 4.683 4.170 0.000 0.000 0.305 219 I C 1.175 177.230 176.117 -0.103 0.000 0.995 219 I CA -1.302 59.897 61.300 -0.169 0.000 1.148 219 I CB 1.938 39.812 38.000 -0.210 0.000 1.323 219 I HN 0.909 nan 8.210 nan 0.000 0.461 220 K N 2.524 122.874 120.400 -0.083 0.000 2.137 220 K HA 0.080 4.400 4.320 0.000 0.000 0.202 220 K C 0.795 177.379 176.600 -0.028 0.000 1.052 220 K CA 0.454 56.707 56.287 -0.056 0.000 0.961 220 K CB 0.029 32.496 32.500 -0.054 0.000 0.741 220 K HN 0.606 nan 8.250 nan 0.000 0.452 221 S N 1.454 117.149 115.700 -0.009 0.000 2.501 221 S HA 0.319 4.789 4.470 0.000 0.000 0.301 221 S C -2.058 172.583 174.600 0.067 0.000 1.096 221 S CA -1.916 56.296 58.200 0.020 0.000 1.063 221 S CB 1.672 64.885 63.200 0.022 0.000 1.042 221 S HN 0.044 nan 8.310 nan 0.000 0.494 222 P HA 0.079 nan 4.420 nan 0.000 0.241 222 P C 0.659 178.077 177.300 0.197 0.000 1.191 222 P CA 0.642 63.826 63.100 0.140 0.000 0.771 222 P CB -0.235 31.511 31.700 0.077 0.000 0.929 223 T N -3.029 111.583 114.554 0.097 0.000 3.182 223 T HA 0.287 4.637 4.350 0.000 0.000 0.277 223 T C 0.154 174.843 174.700 -0.018 0.000 1.013 223 T CA -0.473 61.590 62.100 -0.061 0.000 0.900 223 T CB -0.232 68.569 68.868 -0.113 0.000 1.098 223 T HN 0.296 nan 8.240 nan 0.000 0.543 224 E N -0.020 120.316 120.200 0.226 0.000 2.390 224 E HA 0.597 4.947 4.350 0.000 0.000 0.280 224 E C -1.673 175.090 176.600 0.272 0.000 0.992 224 E CA -1.341 55.217 56.400 0.265 0.000 0.790 224 E CB 1.937 31.698 29.700 0.101 0.000 1.248 224 E HN 0.044 nan 8.360 nan 0.000 0.447 225 V N 0.145 120.182 119.914 0.206 0.000 2.555 225 V HA 0.593 4.713 4.120 0.000 0.000 0.302 225 V C 0.413 176.505 176.094 -0.002 0.000 1.038 225 V CA -0.580 61.705 62.300 -0.025 0.000 0.887 225 V CB 1.144 32.849 31.823 -0.196 0.000 0.991 225 V HN 0.908 nan 8.190 nan 0.000 0.434 226 T N 0.868 115.396 114.554 -0.043 0.000 2.902 226 T HA 0.549 4.899 4.350 0.000 0.000 0.280 226 T C 1.066 175.753 174.700 -0.021 0.000 0.992 226 T CA -0.622 61.465 62.100 -0.021 0.000 1.015 226 T CB 1.104 69.953 68.868 -0.031 0.000 1.044 226 T HN 0.407 nan 8.240 nan 0.000 0.520 227 L N 0.680 121.907 121.223 0.007 0.000 2.083 227 L HA -0.020 4.320 4.340 0.000 0.000 0.209 227 L C 2.523 179.399 176.870 0.011 0.000 1.083 227 L CA 0.906 55.761 54.840 0.023 0.000 0.752 227 L CB -0.754 41.325 42.059 0.034 0.000 0.899 227 L HN 0.609 nan 8.230 nan 0.000 0.433 228 L N -0.068 121.148 121.223 -0.012 0.000 2.056 228 L HA -0.184 4.156 4.340 0.000 0.000 0.207 228 L C 2.353 179.147 176.870 -0.128 0.000 1.078 228 L CA 1.761 56.578 54.840 -0.038 0.000 0.749 228 L CB -0.444 41.581 42.059 -0.056 0.000 0.901 228 L HN 0.197 nan 8.230 nan 0.000 0.433 229 E N -0.570 119.543 120.200 -0.146 0.000 2.150 229 E HA -0.203 4.147 4.350 0.000 0.000 0.193 229 E C 2.013 178.501 176.600 -0.186 0.000 0.985 229 E CA 1.259 57.534 56.400 -0.209 0.000 0.814 229 E CB -0.082 29.490 29.700 -0.213 0.000 0.752 229 E HN 0.635 nan 8.360 nan 0.000 0.466 230 E N 0.813 120.949 120.200 -0.106 0.000 2.047 230 E HA -0.190 4.160 4.350 0.000 0.000 0.191 230 E C 1.612 178.233 176.600 0.034 0.000 0.987 230 E CA 1.146 57.535 56.400 -0.019 0.000 0.799 230 E CB -0.035 29.722 29.700 0.096 0.000 0.752 230 E HN 0.163 nan 8.360 nan 0.000 0.449 231 D N 0.562 120.986 120.400 0.040 0.000 2.117 231 D HA -0.124 4.516 4.640 0.000 0.000 0.197 231 D C 1.774 178.137 176.300 0.105 0.000 0.987 231 D CA 1.147 55.212 54.000 0.108 0.000 0.829 231 D CB 0.107 41.012 40.800 0.175 0.000 0.961 231 D HN -0.004 nan 8.370 nan 0.000 0.460 232 K N -0.212 120.142 120.400 -0.078 0.000 2.057 232 K HA -0.080 4.240 4.320 0.000 0.000 0.207 232 K C 2.187 178.747 176.600 -0.067 0.000 1.049 232 K CA 0.733 56.882 56.287 -0.230 0.000 0.931 232 K CB -0.060 32.098 32.500 -0.570 0.000 0.714 232 K HN 0.214 nan 8.250 nan 0.000 0.440 233 I N 0.643 121.160 120.570 -0.088 0.000 2.163 233 I HA -0.343 3.827 4.170 0.000 0.000 0.240 233 I C 2.443 178.607 176.117 0.079 0.000 1.081 233 I CA 1.023 62.293 61.300 -0.050 0.000 1.353 233 I CB -0.292 37.624 38.000 -0.141 0.000 1.054 233 I HN 0.242 nan 8.210 nan 0.000 0.407 234 C N 0.799 120.161 119.300 0.104 0.000 2.429 234 C HA -0.095 4.365 4.460 0.000 0.000 0.277 234 C C 2.966 178.027 174.990 0.118 0.000 1.262 234 C CA 0.928 60.018 59.018 0.119 0.000 1.733 234 C CB -1.809 26.001 27.740 0.117 0.000 2.010 234 C HN 0.686 nan 8.230 nan 0.000 0.483 235 G N -1.065 107.826 108.800 0.152 0.000 2.446 235 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 235 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 235 G C 1.401 176.399 174.900 0.165 0.000 1.168 235 G CA 1.165 46.369 45.100 0.174 0.000 0.771 235 G HN 0.590 nan 8.290 nan 0.000 0.551 236 Y N 1.272 121.611 120.300 0.065 0.000 2.097 236 Y HA -0.188 4.362 4.550 0.000 0.000 0.282 236 Y C 2.897 178.798 175.900 0.001 0.000 1.152 236 Y CA 2.495 60.615 58.100 0.034 0.000 1.136 236 Y CB -0.373 38.075 38.460 -0.020 0.000 0.975 236 Y HN 0.122 nan 8.280 nan 0.000 0.498 237 V N -0.193 119.794 119.914 0.122 0.000 2.548 237 V HA -0.043 4.077 4.120 0.000 0.000 0.249 237 V C 2.183 178.242 176.094 -0.058 0.000 1.055 237 V CA 1.695 63.993 62.300 -0.004 0.000 1.065 237 V CB -1.282 30.552 31.823 0.018 0.000 0.681 237 V HN 0.436 nan 8.190 nan 0.000 0.462 238 A N 1.059 123.870 122.820 -0.015 0.000 1.972 238 A HA 0.021 4.341 4.320 0.000 0.000 0.219 238 A C 2.382 179.933 177.584 -0.054 0.000 1.169 238 A CA 1.875 53.896 52.037 -0.027 0.000 0.635 238 A CB -1.526 17.475 19.000 0.001 0.000 0.810 238 A HN 0.798 nan 8.150 nan 0.000 0.446 239 G N -0.621 108.148 108.800 -0.050 0.000 2.448 239 G HA2 0.045 4.005 3.960 0.000 0.000 0.219 239 G HA3 0.045 4.005 3.960 0.000 0.000 0.219 239 G C 1.425 176.292 174.900 -0.055 0.000 1.127 239 G CA 1.111 46.201 45.100 -0.016 0.000 0.766 239 G HN 0.706 nan 8.290 nan 0.000 0.552 240 G N 0.807 109.526 108.800 -0.134 0.000 2.470 240 G HA2 -0.098 3.862 3.960 0.000 0.000 0.220 240 G HA3 -0.098 3.862 3.960 0.000 0.000 0.220 240 G C 1.722 176.564 174.900 -0.096 0.000 1.121 240 G CA 0.529 45.557 45.100 -0.120 0.000 0.766 240 G HN 0.443 nan 8.290 nan 0.000 0.553 241 L N -0.561 120.598 121.223 -0.107 0.000 2.012 241 L HA -0.087 4.253 4.340 0.000 0.000 0.210 241 L C 2.869 179.650 176.870 -0.148 0.000 1.073 241 L CA 1.590 56.369 54.840 -0.101 0.000 0.748 241 L CB -0.320 41.685 42.059 -0.089 0.000 0.891 241 L HN 0.289 nan 8.230 nan 0.000 0.431 242 M N -1.544 117.896 119.600 -0.266 0.000 2.134 242 M HA -0.173 4.307 4.480 0.000 0.000 0.262 242 M C 2.069 178.170 176.300 -0.331 0.000 1.076 242 M CA 1.762 56.818 55.300 -0.407 0.000 1.143 242 M CB 0.034 32.167 32.600 -0.779 0.000 1.346 242 M HN 0.074 nan 8.290 nan 0.000 0.421 243 Y N -0.716 119.546 120.300 -0.062 0.000 2.517 243 Y HA 0.271 4.821 4.550 0.000 0.000 0.281 243 Y C 2.269 178.134 175.900 -0.059 0.000 1.125 243 Y CA 0.635 58.699 58.100 -0.061 0.000 1.283 243 Y CB -0.725 37.687 38.460 -0.080 0.000 1.042 243 Y HN 0.300 nan 8.280 nan 0.000 0.547 244 A N -0.085 122.764 122.820 0.048 0.000 2.030 244 A HA 0.226 4.546 4.320 0.000 0.000 0.215 244 A C 2.415 180.012 177.584 0.021 0.000 1.164 244 A CA 0.867 52.918 52.037 0.023 0.000 0.697 244 A CB -0.886 18.107 19.000 -0.011 0.000 0.827 244 A HN 0.295 nan 8.150 nan 0.000 0.457 245 A N 1.466 124.287 122.820 0.002 0.000 1.968 245 A HA -0.276 4.044 4.320 0.000 0.000 0.227 245 A C 0.474 178.067 177.584 0.015 0.000 1.381 245 A CA 2.467 54.504 52.037 0.000 0.000 0.697 245 A CB -2.168 16.819 19.000 -0.022 0.000 0.836 245 A HN 0.512 nan 8.150 nan 0.000 0.497 246 P HA -0.209 nan 4.420 nan 0.000 0.217 246 P C 0.723 178.039 177.300 0.028 0.000 1.151 246 P CA 1.984 65.100 63.100 0.026 0.000 0.849 246 P CB -0.233 31.487 31.700 0.032 0.000 0.787 247 K N -0.822 119.598 120.400 0.033 0.000 2.404 247 K HA 0.073 4.393 4.320 0.000 0.000 0.194 247 K C 1.263 177.889 176.600 0.043 0.000 1.023 247 K CA -0.236 56.074 56.287 0.038 0.000 1.094 247 K CB 0.146 32.672 32.500 0.045 0.000 0.841 247 K HN 0.049 nan 8.250 nan 0.000 0.523 248 R N 2.850 123.373 120.500 0.039 0.000 2.242 248 R HA 0.063 4.404 4.340 0.000 0.000 0.334 248 R C -0.750 175.577 176.300 0.046 0.000 1.071 248 R CA -0.117 56.012 56.100 0.048 0.000 0.922 248 R CB 0.372 30.695 30.300 0.039 0.000 1.023 248 R HN -0.082 nan 8.270 nan 0.000 0.458 249 K N 2.603 123.036 120.400 0.056 0.000 2.202 249 K HA 0.157 4.477 4.320 0.000 0.000 0.264 249 K C 0.290 176.917 176.600 0.045 0.000 1.010 249 K CA -0.524 55.791 56.287 0.046 0.000 0.940 249 K CB 1.003 33.531 32.500 0.046 0.000 0.983 249 K HN 0.638 nan 8.250 nan 0.000 0.475 250 S N 0.000 115.717 115.700 0.028 0.000 2.498 250 S HA 0.000 4.470 4.470 0.000 0.000 0.327 250 S CA 0.000 58.211 58.200 0.019 0.000 1.107 250 S CB 0.000 63.206 63.200 0.010 0.000 0.593 250 S HN 0.000 nan 8.310 nan 0.000 0.517