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 1tvo_1_A DATA FIRST_RESID 8 DATA SEQUENCE GAGPEMVRGQ VFDVGPRYTN LSYIGEGAYG MVCSAYDNVN KVRVAIKKIS DATA SEQUENCE PFEHQTYCQR TLREIKILLR FRHENIIGIN DIIRAPTIEQ MKDVYIVQDL DATA SEQUENCE METDLYKLLK TQHLSNDHIC YFLYQILRGL KYIHSANVLH RDLKPSNLLL DATA SEQUENCE NTTCDLKICD FGLARVADPD HDHTGFLTEY VATRWYRAPE IMLNSKGYTK DATA SEQUENCE SIDIWSVGCI LAEMLSNRPI FPGKHYLDQL NHILGILGSP SQEDLNCIIN DATA SEQUENCE LKARNYLLSL PHKNKVPWNR LFPNADSKAL DLLDKMLTFN PHKRIEVEQA DATA SEQUENCE LAHPYLEQYY DPSDEPIAEA PFKFDMELDD LPKEKLKELI FEETARFQPG 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.906 3.960 -0.090 0.000 0.244 8 G C 0.000 174.907 174.900 0.011 0.000 0.946 8 G CA 0.000 45.106 45.100 0.010 0.000 0.502 9 A N -0.453 122.376 122.820 0.013 0.000 3.281 9 A HA 1.045 5.311 4.320 -0.090 0.000 0.302 9 A C -0.092 177.504 177.584 0.019 0.000 1.115 9 A CA -0.032 52.015 52.037 0.017 0.000 0.595 9 A CB 0.812 19.823 19.000 0.018 0.000 1.518 9 A HN 1.974 nan 8.150 nan 0.000 0.674 10 G N -1.605 107.209 108.800 0.024 0.000 2.692 10 G HA2 0.559 4.465 3.960 -0.090 0.000 0.291 10 G HA3 0.559 4.465 3.960 -0.090 0.000 0.291 10 G C -2.450 172.471 174.900 0.036 0.000 1.423 10 G CA -0.513 44.603 45.100 0.028 0.000 0.843 10 G HN 0.395 nan 8.290 nan 0.000 0.486 11 P HA 0.072 nan 4.420 nan 0.000 0.218 11 P C -0.127 177.216 177.300 0.072 0.000 1.149 11 P CA 0.691 63.823 63.100 0.053 0.000 0.817 11 P CB 0.084 31.819 31.700 0.058 0.000 0.785 12 E N -2.102 118.138 120.200 0.067 0.000 7.598 12 E HA -0.126 4.170 4.350 -0.090 0.000 0.448 12 E C -0.624 176.036 176.600 0.099 0.000 0.412 12 E CA 0.246 56.688 56.400 0.070 0.000 0.756 12 E CB -0.984 28.758 29.700 0.069 0.000 0.964 12 E HN 0.176 nan 8.360 nan 0.000 0.262 13 M N 3.165 122.806 119.600 0.068 0.000 2.530 13 M HA 0.469 4.895 4.480 -0.090 0.000 0.307 13 M C -0.013 176.294 176.300 0.011 0.000 1.161 13 M CA -0.717 54.630 55.300 0.079 0.000 0.903 13 M CB 1.859 34.498 32.600 0.066 0.000 1.711 13 M HN 0.366 nan 8.290 nan 0.000 0.451 14 V N 3.297 123.200 119.914 -0.019 0.000 2.913 14 V HA 0.290 4.356 4.120 -0.090 0.000 0.193 14 V C 1.494 177.535 176.094 -0.087 0.000 1.208 14 V CA 0.216 62.461 62.300 -0.091 0.000 1.335 14 V CB -0.368 31.353 31.823 -0.170 0.000 1.011 14 V HN 0.896 nan 8.190 nan 0.000 0.493 15 R N 0.313 120.724 120.500 -0.149 0.000 2.207 15 R HA 0.299 4.585 4.340 -0.090 0.000 0.184 15 R C 2.217 178.446 176.300 -0.118 0.000 1.280 15 R CA 0.983 56.962 56.100 -0.202 0.000 1.166 15 R CB -1.375 28.651 30.300 -0.457 0.000 1.116 15 R HN 0.529 nan 8.270 nan 0.000 0.494 16 G N 0.983 109.715 108.800 -0.113 0.000 2.480 16 G HA2 -0.201 3.705 3.960 -0.090 0.000 0.216 16 G HA3 -0.201 3.705 3.960 -0.090 0.000 0.216 16 G C 0.742 175.669 174.900 0.045 0.000 1.200 16 G CA 0.740 45.830 45.100 -0.017 0.000 0.782 16 G HN 0.267 nan 8.290 nan 0.000 0.554 17 Q N -2.143 117.724 119.800 0.112 0.000 2.854 17 Q HA 0.427 4.713 4.340 -0.090 0.000 0.331 17 Q C -0.581 175.557 176.000 0.230 0.000 0.859 17 Q CA -0.739 55.149 55.803 0.142 0.000 0.787 17 Q CB 1.806 30.625 28.738 0.134 0.000 1.410 17 Q HN 0.306 nan 8.270 nan 0.000 0.510 18 V N -1.095 118.948 119.914 0.215 0.000 2.963 18 V HA 0.389 4.455 4.120 -0.090 0.000 0.306 18 V C -0.708 175.649 176.094 0.438 0.000 1.077 18 V CA 0.169 62.625 62.300 0.260 0.000 1.124 18 V CB 0.224 32.150 31.823 0.171 0.000 0.987 18 V HN 0.543 nan 8.190 nan 0.000 0.487 19 F N 1.753 121.778 119.950 0.125 0.000 2.646 19 F HA 0.411 4.884 4.527 -0.090 0.000 0.364 19 F C 0.158 175.934 175.800 -0.040 0.000 1.137 19 F CA -0.846 57.230 58.000 0.128 0.000 1.085 19 F CB 1.187 40.240 39.000 0.088 0.000 1.331 19 F HN 0.608 nan 8.300 nan 0.000 0.472 20 D N 4.177 124.537 120.400 -0.067 0.000 2.517 20 D HA 0.215 4.801 4.640 -0.090 0.000 0.220 20 D C 0.379 176.428 176.300 -0.418 0.000 1.158 20 D CA 0.514 54.432 54.000 -0.136 0.000 0.992 20 D CB 0.899 41.718 40.800 0.031 0.000 1.058 20 D HN 0.327 nan 8.370 nan 0.000 0.516 21 V N 0.417 120.174 119.914 -0.262 0.000 2.872 21 V HA 0.529 4.595 4.120 -0.090 0.000 0.367 21 V C 0.498 176.602 176.094 0.016 0.000 1.343 21 V CA -0.722 61.466 62.300 -0.186 0.000 1.219 21 V CB 0.815 32.513 31.823 -0.208 0.000 1.308 21 V HN 0.185 nan 8.190 nan 0.000 0.610 22 G N 1.323 110.116 108.800 -0.011 0.000 2.462 22 G HA2 0.713 4.619 3.960 -0.090 0.000 0.319 22 G HA3 0.713 4.619 3.960 -0.090 0.000 0.319 22 G C -0.900 173.980 174.900 -0.033 0.000 1.171 22 G CA -0.790 44.306 45.100 -0.007 0.000 0.920 22 G HN 0.358 nan 8.290 nan 0.000 0.499 23 P HA 0.116 nan 4.420 nan 0.000 0.264 23 P C 1.488 178.705 177.300 -0.139 0.000 1.259 23 P CA -0.404 62.659 63.100 -0.063 0.000 0.841 23 P CB 0.618 32.290 31.700 -0.047 0.000 1.232 24 R N 0.215 120.555 120.500 -0.266 0.000 2.113 24 R HA -0.120 4.166 4.340 -0.090 0.000 0.244 24 R C 0.177 176.058 176.300 -0.699 0.000 1.142 24 R CA 1.416 57.173 56.100 -0.572 0.000 0.953 24 R CB -0.498 29.262 30.300 -0.900 0.000 0.860 24 R HN 0.338 nan 8.270 nan 0.000 0.438 25 Y N -0.880 119.390 120.300 -0.050 0.000 2.429 25 Y HA 0.302 4.799 4.550 -0.089 0.000 0.342 25 Y C 0.835 176.744 175.900 0.015 0.000 1.004 25 Y CA -0.701 57.379 58.100 -0.034 0.000 1.075 25 Y CB 1.998 40.441 38.460 -0.029 0.000 1.214 25 Y HN -0.007 nan 8.280 nan 0.000 0.455 26 T N -2.565 112.111 114.554 0.204 0.000 2.572 26 T HA 0.307 4.603 4.350 -0.090 0.000 0.274 26 T C -0.346 174.453 174.700 0.164 0.000 0.949 26 T CA -1.164 61.034 62.100 0.162 0.000 1.126 26 T CB 0.573 69.529 68.868 0.145 0.000 1.478 26 T HN 0.549 nan 8.240 nan 0.000 0.492 27 N N 0.816 119.585 118.700 0.116 0.000 2.691 27 N HA -0.134 4.553 4.740 -0.090 0.000 0.277 27 N C -0.724 174.822 175.510 0.060 0.000 1.029 27 N CA 0.244 53.338 53.050 0.075 0.000 0.798 27 N CB -1.617 36.908 38.487 0.063 0.000 0.922 27 N HN 0.616 nan 8.380 nan 0.000 0.562 28 L N 0.379 121.619 121.223 0.029 0.000 2.397 28 L HA 0.381 4.667 4.340 -0.090 0.000 0.271 28 L C 0.842 177.691 176.870 -0.036 0.000 1.148 28 L CA -0.293 54.533 54.840 -0.023 0.000 0.825 28 L CB 1.354 43.358 42.059 -0.091 0.000 1.117 28 L HN 0.327 nan 8.230 nan 0.000 0.456 29 S N 1.540 117.213 115.700 -0.046 0.000 2.571 29 S HA 0.333 4.749 4.470 -0.090 0.000 0.284 29 S C -0.934 173.661 174.600 -0.008 0.000 1.128 29 S CA -0.595 57.598 58.200 -0.013 0.000 0.970 29 S CB 0.771 63.971 63.200 -0.000 0.000 1.039 29 S HN 0.372 nan 8.310 nan 0.000 0.485 30 Y N 5.642 125.880 120.300 -0.103 0.000 2.526 30 Y HA 0.308 4.806 4.550 -0.086 0.000 0.330 30 Y C 0.696 176.567 175.900 -0.049 0.000 1.156 30 Y CA 0.454 58.498 58.100 -0.095 0.000 1.419 30 Y CB 0.251 38.670 38.460 -0.069 0.000 1.250 30 Y HN 0.721 nan 8.280 nan 0.000 0.540 31 I N 3.201 123.379 120.570 -0.654 0.000 3.518 31 I HA 0.353 4.469 4.170 -0.090 0.000 0.260 31 I C 1.065 176.746 176.117 -0.726 0.000 1.148 31 I CA 0.433 61.436 61.300 -0.495 0.000 1.440 31 I CB 0.357 38.205 38.000 -0.253 0.000 1.485 31 I HN 0.704 nan 8.210 nan 0.000 0.456 32 G N 0.440 108.748 108.800 -0.820 0.000 2.682 32 G HA2 0.583 4.489 3.960 -0.090 0.000 0.303 32 G HA3 0.583 4.489 3.960 -0.090 0.000 0.303 32 G C -1.699 173.051 174.900 -0.250 0.000 1.341 32 G CA -0.142 44.648 45.100 -0.516 0.000 0.784 32 G HN 0.108 nan 8.290 nan 0.000 0.497 33 E N -1.197 119.001 120.200 -0.005 0.000 3.386 33 E HA 0.434 4.730 4.350 -0.090 0.000 0.370 33 E C -1.028 175.599 176.600 0.045 0.000 1.006 33 E CA -0.379 56.083 56.400 0.103 0.000 0.812 33 E CB 0.740 30.603 29.700 0.273 0.000 1.301 33 E HN 1.156 nan 8.360 nan 0.000 0.460 34 G N 2.882 111.677 108.800 -0.008 0.000 4.566 34 G HA2 0.566 4.472 3.960 -0.090 0.000 0.307 34 G HA3 0.566 4.472 3.960 -0.090 0.000 0.307 34 G C 0.625 175.411 174.900 -0.191 0.000 1.383 34 G CA 0.315 45.366 45.100 -0.081 0.000 0.910 34 G HN 1.131 nan 8.290 nan 0.000 0.538 35 A N 0.963 123.664 122.820 -0.198 0.000 1.282 35 A HA -0.300 3.966 4.320 -0.090 0.000 0.222 35 A C 0.729 178.087 177.584 -0.377 0.000 0.460 35 A CA 1.415 53.224 52.037 -0.380 0.000 1.096 35 A CB -1.745 16.837 19.000 -0.696 0.000 1.470 35 A HN 1.028 nan 8.150 nan 0.000 0.723 36 Y N 2.236 122.401 120.300 -0.225 0.000 2.830 36 Y HA 0.462 4.957 4.550 -0.091 0.000 0.371 36 Y C 1.441 177.361 175.900 0.035 0.000 1.246 36 Y CA 0.909 58.842 58.100 -0.278 0.000 1.890 36 Y CB -0.441 37.811 38.460 -0.346 0.000 1.995 36 Y HN 1.844 nan 8.280 nan 0.000 0.430 37 G N 0.691 109.632 108.800 0.235 0.000 2.662 37 G HA2 -0.159 3.747 3.960 -0.090 0.000 0.686 37 G HA3 -0.159 3.747 3.960 -0.090 0.000 0.686 37 G C -1.035 173.965 174.900 0.167 0.000 1.271 37 G CA -0.743 44.475 45.100 0.196 0.000 0.816 37 G HN 0.340 nan 8.290 nan 0.000 0.608 38 M N 0.948 120.681 119.600 0.221 0.000 2.227 38 M HA 0.665 5.092 4.480 -0.090 0.000 0.335 38 M C -0.390 176.102 176.300 0.319 0.000 1.053 38 M CA -0.915 54.565 55.300 0.300 0.000 0.973 38 M CB 1.642 34.518 32.600 0.460 0.000 1.623 38 M HN 0.562 nan 8.290 nan 0.000 0.434 39 V N 4.815 124.812 119.914 0.138 0.000 2.472 39 V HA 0.520 4.586 4.120 -0.090 0.000 0.290 39 V C -0.373 175.709 176.094 -0.019 0.000 1.037 39 V CA -0.422 61.927 62.300 0.082 0.000 0.908 39 V CB 1.300 33.115 31.823 -0.013 0.000 0.985 39 V HN 1.033 nan 8.190 nan 0.000 0.454 40 C N 2.308 121.624 119.300 0.026 0.000 3.154 40 C HA 0.713 5.119 4.460 -0.090 0.000 0.312 40 C C 0.225 175.191 174.990 -0.040 0.000 1.349 40 C CA -0.672 58.290 59.018 -0.094 0.000 1.518 40 C CB 2.295 29.843 27.740 -0.320 0.000 1.934 40 C HN 0.798 nan 8.230 nan 0.000 0.462 41 S N 0.748 116.419 115.700 -0.048 0.000 2.530 41 S HA 0.791 5.207 4.470 -0.090 0.000 0.322 41 S C -0.444 174.169 174.600 0.022 0.000 1.085 41 S CA -0.095 58.101 58.200 -0.007 0.000 1.096 41 S CB 0.531 63.729 63.200 -0.005 0.000 0.988 41 S HN 1.078 nan 8.310 nan 0.000 0.466 42 A N 3.785 126.636 122.820 0.053 0.000 2.344 42 A HA 0.753 5.019 4.320 -0.090 0.000 0.307 42 A C -1.666 176.039 177.584 0.202 0.000 1.151 42 A CA -0.650 51.457 52.037 0.117 0.000 0.842 42 A CB 0.826 19.898 19.000 0.121 0.000 1.350 42 A HN 0.902 nan 8.150 nan 0.000 0.459 43 Y N 0.905 121.268 120.300 0.104 0.000 2.335 43 Y HA 0.457 4.952 4.550 -0.091 0.000 0.339 43 Y C -0.427 175.571 175.900 0.163 0.000 0.987 43 Y CA -1.332 56.828 58.100 0.099 0.000 1.140 43 Y CB 1.072 39.567 38.460 0.058 0.000 1.173 43 Y HN 0.681 nan 8.280 nan 0.000 0.486 44 D N 4.862 125.069 120.400 -0.322 0.000 2.422 44 D HA 0.126 4.712 4.640 -0.090 0.000 0.227 44 D C -0.487 175.436 176.300 -0.628 0.000 1.190 44 D CA 0.013 53.871 54.000 -0.237 0.000 0.905 44 D CB -0.066 40.750 40.800 0.027 0.000 1.034 44 D HN 0.609 nan 8.370 nan 0.000 0.507 45 N N 1.666 120.037 118.700 -0.548 0.000 2.235 45 N HA 0.237 4.924 4.740 -0.090 0.000 0.231 45 N C 1.063 176.405 175.510 -0.279 0.000 1.330 45 N CA 0.088 52.897 53.050 -0.402 0.000 0.898 45 N CB 0.498 38.847 38.487 -0.229 0.000 1.151 45 N HN 0.223 nan 8.380 nan 0.000 0.472 46 V N -1.360 118.453 119.914 -0.169 0.000 0.670 46 V HA -0.410 3.656 4.120 -0.090 0.000 0.092 46 V C -0.090 175.949 176.094 -0.092 0.000 1.088 46 V CA 1.871 64.103 62.300 -0.113 0.000 3.165 46 V CB -1.348 30.401 31.823 -0.124 0.000 0.357 46 V HN 0.818 nan 8.190 nan 0.000 0.335 47 N N 2.262 120.906 118.700 -0.094 0.000 2.605 47 N HA 0.284 4.970 4.740 -0.090 0.000 0.258 47 N C -0.427 175.027 175.510 -0.093 0.000 1.156 47 N CA -0.228 52.788 53.050 -0.056 0.000 1.008 47 N CB 0.279 38.753 38.487 -0.023 0.000 1.354 47 N HN 0.397 nan 8.380 nan 0.000 0.509 48 K N 1.904 122.261 120.400 -0.071 0.000 2.160 48 K HA 0.066 4.333 4.320 -0.090 0.000 0.263 48 K C -0.222 176.407 176.600 0.047 0.000 1.120 48 K CA 0.113 56.370 56.287 -0.049 0.000 1.115 48 K CB -0.834 31.725 32.500 0.098 0.000 0.971 48 K HN 0.325 nan 8.250 nan 0.000 0.400 49 V N -0.748 119.167 119.914 0.001 0.000 3.167 49 V HA 0.431 4.497 4.120 -0.090 0.000 0.293 49 V C -0.263 175.899 176.094 0.114 0.000 1.379 49 V CA -1.434 60.925 62.300 0.099 0.000 1.019 49 V CB 1.652 33.507 31.823 0.053 0.000 1.115 49 V HN 0.513 nan 8.190 nan 0.000 0.442 50 R N 1.041 121.647 120.500 0.176 0.000 2.615 50 R HA 0.812 5.099 4.340 -0.090 0.000 0.270 50 R C -0.300 176.050 176.300 0.082 0.000 1.081 50 R CA -0.015 56.189 56.100 0.173 0.000 1.154 50 R CB 1.676 32.066 30.300 0.150 0.000 1.063 50 R HN 1.138 nan 8.270 nan 0.000 0.519 51 V N -2.421 117.528 119.914 0.059 0.000 3.181 51 V HA 0.861 4.927 4.120 -0.090 0.000 0.308 51 V C -1.022 175.059 176.094 -0.020 0.000 1.214 51 V CA -1.236 61.064 62.300 -0.000 0.000 1.053 51 V CB 1.980 33.773 31.823 -0.051 0.000 1.069 51 V HN 0.843 nan 8.190 nan 0.000 0.441 52 A N 2.143 124.938 122.820 -0.042 0.000 2.318 52 A HA 0.925 5.191 4.320 -0.090 0.000 0.324 52 A C -0.705 176.851 177.584 -0.047 0.000 1.170 52 A CA -0.617 51.403 52.037 -0.030 0.000 0.810 52 A CB 0.947 19.935 19.000 -0.020 0.000 1.198 52 A HN 1.741 nan 8.150 nan 0.000 0.484 53 I N 1.714 122.289 120.570 0.009 0.000 2.534 53 I HA 0.525 4.641 4.170 -0.090 0.000 0.288 53 I C -0.895 175.339 176.117 0.195 0.000 1.077 53 I CA -0.608 60.719 61.300 0.045 0.000 1.051 53 I CB 1.661 39.660 38.000 -0.002 0.000 1.234 53 I HN 0.669 nan 8.210 nan 0.000 0.425 54 K N 7.902 128.380 120.400 0.130 0.000 2.307 54 K HA 0.368 4.635 4.320 -0.090 0.000 0.263 54 K C -0.957 175.666 176.600 0.038 0.000 0.973 54 K CA -0.756 55.615 56.287 0.139 0.000 0.846 54 K CB 1.317 33.860 32.500 0.072 0.000 1.100 54 K HN 0.628 nan 8.250 nan 0.000 0.438 55 K N 6.774 127.159 120.400 -0.024 0.000 2.227 55 K HA 0.279 4.545 4.320 -0.090 0.000 0.280 55 K C -0.590 175.865 176.600 -0.241 0.000 1.041 55 K CA -0.594 55.450 56.287 -0.405 0.000 0.905 55 K CB 0.463 32.534 32.500 -0.714 0.000 1.068 55 K HN 0.687 nan 8.250 nan 0.000 0.470 56 I N 0.424 120.784 120.570 -0.350 0.000 2.533 56 I HA 0.348 4.465 4.170 -0.090 0.000 0.290 56 I C -0.987 174.859 176.117 -0.451 0.000 1.056 56 I CA -0.714 60.435 61.300 -0.251 0.000 1.057 56 I CB 2.487 40.384 38.000 -0.172 0.000 1.240 56 I HN 0.320 nan 8.210 nan 0.000 0.423 57 S N 6.478 121.906 115.700 -0.453 0.000 2.150 57 S HA 0.370 4.786 4.470 -0.090 0.000 0.171 57 S C -1.716 172.406 174.600 -0.796 0.000 1.620 57 S CA -0.829 57.074 58.200 -0.494 0.000 1.190 57 S CB 0.486 63.559 63.200 -0.212 0.000 1.102 57 S HN 0.695 nan 8.310 nan 0.000 0.464 58 P HA 0.093 nan 4.420 nan 0.000 0.239 58 P C 0.886 177.772 177.300 -0.690 0.000 1.188 58 P CA 0.290 62.565 63.100 -1.376 0.000 0.794 58 P CB -0.059 30.828 31.700 -1.355 0.000 0.937 59 F N 1.393 121.188 119.950 -0.257 0.000 2.307 59 F HA -0.117 4.357 4.527 -0.089 0.000 0.301 59 F C 2.281 177.985 175.800 -0.160 0.000 1.076 59 F CA 0.867 58.770 58.000 -0.161 0.000 1.383 59 F CB -1.328 37.591 39.000 -0.135 0.000 1.055 59 F HN -0.057 nan 8.300 nan 0.000 0.526 60 E N -0.757 119.359 120.200 -0.141 0.000 2.107 60 E HA -0.086 4.210 4.350 -0.090 0.000 0.191 60 E C 0.509 176.897 176.600 -0.352 0.000 0.982 60 E CA 0.883 57.104 56.400 -0.298 0.000 0.809 60 E CB -0.309 29.079 29.700 -0.520 0.000 0.756 60 E HN 0.378 nan 8.360 nan 0.000 0.459 61 H N -0.243 118.873 119.070 0.077 0.000 2.492 61 H HA 0.147 4.650 4.556 -0.090 0.000 0.345 61 H C 0.999 176.379 175.328 0.087 0.000 1.136 61 H CA -0.377 55.733 56.048 0.103 0.000 1.202 61 H CB 1.880 31.749 29.762 0.179 0.000 1.524 61 H HN -0.054 nan 8.280 nan 0.000 0.506 62 Q N 2.104 122.017 119.800 0.187 0.000 2.016 62 Q HA -0.111 4.176 4.340 -0.090 0.000 0.200 62 Q C 1.377 177.435 176.000 0.097 0.000 0.978 62 Q CA 2.387 58.254 55.803 0.107 0.000 0.833 62 Q CB -0.478 28.303 28.738 0.071 0.000 0.895 62 Q HN 0.689 nan 8.270 nan 0.000 0.427 63 T N 0.306 114.921 114.554 0.101 0.000 2.635 63 T HA -0.197 4.099 4.350 -0.090 0.000 0.267 63 T C 1.321 176.054 174.700 0.054 0.000 1.040 63 T CA 1.593 63.721 62.100 0.046 0.000 1.156 63 T CB -0.728 68.159 68.868 0.031 0.000 0.863 63 T HN 0.356 nan 8.240 nan 0.000 0.430 64 Y N 0.949 121.243 120.300 -0.010 0.000 2.241 64 Y HA -0.190 4.306 4.550 -0.090 0.000 0.286 64 Y C 2.620 178.440 175.900 -0.133 0.000 1.166 64 Y CA -0.279 57.774 58.100 -0.078 0.000 1.203 64 Y CB -0.949 37.564 38.460 0.088 0.000 0.977 64 Y HN 0.295 nan 8.280 nan 0.000 0.529 65 C N -0.518 118.833 119.300 0.085 0.000 2.446 65 C HA -0.137 4.269 4.460 -0.090 0.000 0.279 65 C C 2.600 177.589 174.990 -0.001 0.000 1.366 65 C CA 0.756 59.775 59.018 0.001 0.000 1.763 65 C CB -0.918 26.849 27.740 0.044 0.000 1.929 65 C HN 0.568 nan 8.230 nan 0.000 0.509 66 Q N 0.404 120.194 119.800 -0.017 0.000 2.049 66 Q HA -0.092 4.194 4.340 -0.090 0.000 0.198 66 Q C 2.437 178.394 176.000 -0.072 0.000 0.971 66 Q CA 1.052 56.820 55.803 -0.058 0.000 0.833 66 Q CB -0.228 28.458 28.738 -0.086 0.000 0.896 66 Q HN 0.646 nan 8.270 nan 0.000 0.434 67 R N 0.098 120.534 120.500 -0.106 0.000 2.091 67 R HA -0.115 4.171 4.340 -0.090 0.000 0.238 67 R C 2.310 178.566 176.300 -0.073 0.000 1.136 67 R CA 1.762 57.772 56.100 -0.149 0.000 0.959 67 R CB -0.471 29.628 30.300 -0.335 0.000 0.856 67 R HN 0.249 nan 8.270 nan 0.000 0.437 68 T N 1.693 116.224 114.554 -0.038 0.000 2.777 68 T HA -0.072 4.224 4.350 -0.090 0.000 0.266 68 T C 1.810 176.518 174.700 0.014 0.000 1.040 68 T CA 0.710 62.795 62.100 -0.024 0.000 1.141 68 T CB -0.092 68.729 68.868 -0.079 0.000 0.868 68 T HN 0.143 nan 8.240 nan 0.000 0.444 69 L N 0.661 121.906 121.223 0.036 0.000 2.056 69 L HA -0.078 4.208 4.340 -0.090 0.000 0.207 69 L C 2.790 179.757 176.870 0.162 0.000 1.078 69 L CA 1.553 56.451 54.840 0.097 0.000 0.749 69 L CB -0.270 41.849 42.059 0.100 0.000 0.901 69 L HN 0.233 nan 8.230 nan 0.000 0.433 70 R N -0.229 120.360 120.500 0.148 0.000 2.070 70 R HA -0.249 4.037 4.340 -0.090 0.000 0.233 70 R C 2.118 178.480 176.300 0.103 0.000 1.137 70 R CA 1.831 58.085 56.100 0.257 0.000 0.945 70 R CB -0.411 29.969 30.300 0.134 0.000 0.845 70 R HN 0.433 nan 8.270 nan 0.000 0.430 71 E N 1.042 121.272 120.200 0.049 0.000 2.033 71 E HA -0.234 4.062 4.350 -0.090 0.000 0.199 71 E C 1.948 178.519 176.600 -0.047 0.000 1.011 71 E CA 1.609 58.017 56.400 0.014 0.000 0.815 71 E CB -0.095 29.617 29.700 0.020 0.000 0.755 71 E HN 0.286 nan 8.360 nan 0.000 0.451 72 I N 0.522 121.091 120.570 -0.003 0.000 2.202 72 I HA -0.243 3.874 4.170 -0.090 0.000 0.242 72 I C 2.783 178.898 176.117 -0.002 0.000 1.091 72 I CA 1.203 62.507 61.300 0.006 0.000 1.368 72 I CB -0.276 37.752 38.000 0.046 0.000 1.058 72 I HN 0.124 nan 8.210 nan 0.000 0.410 73 K N 1.304 121.723 120.400 0.033 0.000 2.057 73 K HA -0.145 4.121 4.320 -0.090 0.000 0.206 73 K C 2.123 178.695 176.600 -0.048 0.000 1.050 73 K CA 1.397 57.716 56.287 0.053 0.000 0.935 73 K CB -0.011 32.586 32.500 0.163 0.000 0.715 73 K HN 0.221 nan 8.250 nan 0.000 0.439 74 I N 0.721 121.113 120.570 -0.296 0.000 2.133 74 I HA -0.284 3.832 4.170 -0.090 0.000 0.238 74 I C 2.048 177.671 176.117 -0.824 0.000 1.074 74 I CA 0.753 61.529 61.300 -0.875 0.000 1.342 74 I CB -0.239 37.139 38.000 -1.037 0.000 1.053 74 I HN 0.115 nan 8.210 nan 0.000 0.404 75 L N 0.308 121.206 121.223 -0.541 0.000 2.079 75 L HA -0.221 4.065 4.340 -0.090 0.000 0.210 75 L C 2.361 179.151 176.870 -0.133 0.000 1.081 75 L CA 1.837 56.474 54.840 -0.337 0.000 0.752 75 L CB -0.748 41.196 42.059 -0.192 0.000 0.896 75 L HN 0.210 nan 8.230 nan 0.000 0.433 76 L N -1.545 119.635 121.223 -0.072 0.000 2.093 76 L HA -0.187 4.100 4.340 -0.090 0.000 0.208 76 L C 2.694 179.589 176.870 0.042 0.000 1.085 76 L CA 0.929 55.788 54.840 0.031 0.000 0.755 76 L CB -0.329 41.768 42.059 0.063 0.000 0.904 76 L HN 0.211 nan 8.230 nan 0.000 0.435 77 R N -0.590 119.918 120.500 0.013 0.000 2.090 77 R HA -0.050 4.236 4.340 -0.090 0.000 0.228 77 R C 0.362 176.853 176.300 0.319 0.000 1.110 77 R CA 0.503 56.680 56.100 0.127 0.000 0.973 77 R CB 0.112 30.537 30.300 0.209 0.000 0.869 77 R HN -0.050 nan 8.270 nan 0.000 0.440 78 F N 0.896 120.897 119.950 0.084 0.000 2.418 78 F HA 0.332 4.804 4.527 -0.091 0.000 0.341 78 F C 0.446 176.277 175.800 0.052 0.000 1.120 78 F CA -0.451 57.640 58.000 0.151 0.000 1.232 78 F CB 0.803 39.836 39.000 0.054 0.000 1.175 78 F HN -0.040 nan 8.300 nan 0.000 0.569 79 R N 2.866 123.484 120.500 0.196 0.000 2.625 79 R HA 0.250 4.536 4.340 -0.090 0.000 0.286 79 R C -1.680 174.461 176.300 -0.264 0.000 1.406 79 R CA -0.290 55.816 56.100 0.011 0.000 1.052 79 R CB 0.626 30.977 30.300 0.084 0.000 1.203 79 R HN 0.798 nan 8.270 nan 0.000 0.502 80 H N 2.029 120.855 119.070 -0.405 0.000 3.085 80 H HA 0.095 4.594 4.556 -0.093 0.000 0.356 80 H C -0.137 175.040 175.328 -0.251 0.000 1.178 80 H CA -0.302 55.445 56.048 -0.501 0.000 1.214 80 H CB 1.880 31.073 29.762 -0.949 0.000 1.881 80 H HN 0.621 nan 8.280 nan 0.000 0.538 81 E N 2.007 121.961 120.200 -0.408 0.000 2.204 81 E HA -0.151 4.145 4.350 -0.090 0.000 0.195 81 E C 0.258 176.836 176.600 -0.037 0.000 0.990 81 E CA 1.222 57.509 56.400 -0.189 0.000 0.821 81 E CB 0.174 29.741 29.700 -0.222 0.000 0.750 81 E HN 0.483 nan 8.360 nan 0.000 0.477 82 N N 0.051 118.837 118.700 0.143 0.000 2.251 82 N HA 0.199 4.886 4.740 -0.090 0.000 0.217 82 N C -0.503 175.042 175.510 0.059 0.000 1.124 82 N CA 0.030 53.131 53.050 0.085 0.000 0.843 82 N CB 0.748 39.269 38.487 0.056 0.000 1.024 82 N HN -0.005 nan 8.380 nan 0.000 0.501 83 I N 0.824 121.438 120.570 0.074 0.000 2.498 83 I HA 0.289 4.405 4.170 -0.090 0.000 0.290 83 I C -0.650 175.499 176.117 0.054 0.000 1.032 83 I CA -1.213 60.134 61.300 0.078 0.000 1.073 83 I CB 1.952 39.990 38.000 0.063 0.000 1.251 83 I HN -0.063 nan 8.210 nan 0.000 0.426 84 I N 4.911 125.522 120.570 0.070 0.000 2.692 84 I HA 0.370 4.486 4.170 -0.090 0.000 0.284 84 I C 0.641 176.770 176.117 0.021 0.000 1.159 84 I CA 0.699 62.022 61.300 0.038 0.000 1.423 84 I CB 0.866 38.892 38.000 0.042 0.000 1.380 84 I HN 0.611 nan 8.210 nan 0.000 0.580 85 G N 7.005 115.811 108.800 0.011 0.000 2.471 85 G HA2 0.592 4.498 3.960 -0.090 0.000 0.332 85 G HA3 0.592 4.498 3.960 -0.090 0.000 0.332 85 G C -0.826 174.074 174.900 0.000 0.000 1.176 85 G CA -0.767 44.340 45.100 0.011 0.000 0.949 85 G HN 0.622 nan 8.290 nan 0.000 0.488 86 I N 0.989 121.565 120.570 0.009 0.000 2.312 86 I HA 0.136 4.253 4.170 -0.090 0.000 0.290 86 I C 0.741 176.839 176.117 -0.031 0.000 1.008 86 I CA -0.328 60.952 61.300 -0.033 0.000 1.226 86 I CB 1.603 39.585 38.000 -0.030 0.000 1.371 86 I HN 0.656 nan 8.210 nan 0.000 0.468 87 N N 3.375 122.020 118.700 -0.092 0.000 2.251 87 N HA -0.043 4.643 4.740 -0.090 0.000 0.181 87 N C -0.078 175.308 175.510 -0.208 0.000 1.019 87 N CA 0.558 53.572 53.050 -0.059 0.000 0.862 87 N CB 0.255 38.721 38.487 -0.035 0.000 0.992 87 N HN 0.561 nan 8.380 nan 0.000 0.429 88 D N -0.964 119.145 120.400 -0.485 0.000 2.615 88 D HA 0.476 5.062 4.640 -0.090 0.000 0.267 88 D C -1.788 173.993 176.300 -0.865 0.000 1.236 88 D CA -0.555 52.947 54.000 -0.831 0.000 0.839 88 D CB 1.855 42.536 40.800 -0.199 0.000 1.380 88 D HN -0.151 nan 8.370 nan 0.000 0.433 89 I N 2.008 122.102 120.570 -0.794 0.000 2.571 89 I HA 0.347 4.463 4.170 -0.090 0.000 0.286 89 I C -0.681 175.414 176.117 -0.037 0.000 1.134 89 I CA -0.558 60.556 61.300 -0.309 0.000 1.052 89 I CB 1.749 39.642 38.000 -0.179 0.000 1.237 89 I HN 0.278 nan 8.210 nan 0.000 0.435 90 I N 6.725 127.329 120.570 0.056 0.000 2.392 90 I HA 0.581 4.698 4.170 -0.090 0.000 0.295 90 I C -0.220 176.030 176.117 0.221 0.000 0.985 90 I CA -0.466 60.920 61.300 0.144 0.000 1.221 90 I CB 1.438 39.514 38.000 0.127 0.000 1.366 90 I HN 0.637 nan 8.210 nan 0.000 0.467 91 R N 4.655 125.262 120.500 0.179 0.000 2.774 91 R HA 0.688 4.974 4.340 -0.090 0.000 0.279 91 R C -1.390 175.003 176.300 0.155 0.000 1.022 91 R CA -0.824 55.386 56.100 0.184 0.000 0.855 91 R CB 0.263 30.664 30.300 0.168 0.000 1.279 91 R HN 0.555 nan 8.270 nan 0.000 0.485 92 A N 1.032 123.946 122.820 0.157 0.000 2.466 92 A HA 0.374 4.641 4.320 -0.090 0.000 0.238 92 A C -1.545 176.149 177.584 0.183 0.000 1.074 92 A CA -0.938 51.182 52.037 0.138 0.000 0.774 92 A CB -0.433 18.628 19.000 0.103 0.000 1.015 92 A HN 0.706 nan 8.150 nan 0.000 0.498 93 P HA -0.048 nan 4.420 nan 0.000 0.221 93 P C 0.472 177.954 177.300 0.303 0.000 1.145 93 P CA 1.950 65.153 63.100 0.172 0.000 0.795 93 P CB -0.012 31.749 31.700 0.102 0.000 0.775 94 T N -5.524 109.168 114.554 0.229 0.000 2.887 94 T HA 0.436 4.732 4.350 -0.090 0.000 0.292 94 T C 1.036 175.594 174.700 -0.235 0.000 1.087 94 T CA -0.834 61.282 62.100 0.026 0.000 1.009 94 T CB 0.880 69.708 68.868 -0.068 0.000 1.203 94 T HN -0.245 nan 8.240 nan 0.000 0.518 95 I N 0.959 121.085 120.570 -0.739 0.000 2.202 95 I HA -0.146 3.970 4.170 -0.090 0.000 0.242 95 I C 2.808 178.699 176.117 -0.377 0.000 1.091 95 I CA 1.339 62.233 61.300 -0.678 0.000 1.368 95 I CB -0.522 37.054 38.000 -0.706 0.000 1.058 95 I HN 0.783 nan 8.210 nan 0.000 0.410 96 E N 1.532 121.562 120.200 -0.284 0.000 2.118 96 E HA -0.291 4.005 4.350 -0.090 0.000 0.195 96 E C 1.687 178.206 176.600 -0.135 0.000 0.992 96 E CA 1.419 57.707 56.400 -0.187 0.000 0.804 96 E CB -0.594 29.023 29.700 -0.138 0.000 0.741 96 E HN 0.661 nan 8.360 nan 0.000 0.458 97 Q N -0.035 119.706 119.800 -0.099 0.000 2.360 97 Q HA 0.215 4.501 4.340 -0.090 0.000 0.202 97 Q C 0.743 176.728 176.000 -0.026 0.000 0.915 97 Q CA -0.224 55.554 55.803 -0.042 0.000 0.943 97 Q CB 0.229 28.965 28.738 -0.002 0.000 1.064 97 Q HN 0.245 nan 8.270 nan 0.000 0.511 98 M N 1.170 120.725 119.600 -0.076 0.000 2.108 98 M HA 0.088 4.514 4.480 -0.090 0.000 0.347 98 M C 0.059 176.313 176.300 -0.076 0.000 1.326 98 M CA 0.386 55.659 55.300 -0.044 0.000 1.126 98 M CB 0.409 32.976 32.600 -0.055 0.000 1.606 98 M HN -0.115 nan 8.290 nan 0.000 0.462 99 K N 2.076 122.542 120.400 0.110 0.000 2.403 99 K HA 0.149 4.415 4.320 -0.090 0.000 0.199 99 K C -0.771 175.987 176.600 0.263 0.000 1.199 99 K CA 0.357 56.775 56.287 0.218 0.000 0.924 99 K CB 0.684 33.234 32.500 0.085 0.000 1.137 99 K HN 0.757 nan 8.250 nan 0.000 0.510 100 D N 0.092 120.544 120.400 0.087 0.000 2.619 100 D HA 0.370 4.956 4.640 -0.090 0.000 0.241 100 D C -0.725 175.436 176.300 -0.232 0.000 1.087 100 D CA -0.760 53.134 54.000 -0.177 0.000 0.851 100 D CB 2.077 42.664 40.800 -0.354 0.000 1.474 100 D HN -0.291 nan 8.370 nan 0.000 0.478 101 V N 1.039 120.734 119.914 -0.365 0.000 2.581 101 V HA 0.462 4.528 4.120 -0.090 0.000 0.303 101 V C -1.097 174.718 176.094 -0.465 0.000 1.041 101 V CA -0.781 61.368 62.300 -0.251 0.000 0.907 101 V CB 1.127 32.887 31.823 -0.104 0.000 0.994 101 V HN 0.528 nan 8.190 nan 0.000 0.442 102 Y N 3.717 123.955 120.300 -0.102 0.000 2.331 102 Y HA 0.658 5.154 4.550 -0.091 0.000 0.334 102 Y C 0.057 175.873 175.900 -0.140 0.000 0.960 102 Y CA -0.630 57.381 58.100 -0.148 0.000 1.130 102 Y CB 1.546 39.904 38.460 -0.170 0.000 1.164 102 Y HN 0.413 nan 8.280 nan 0.000 0.458 103 I N 4.131 124.697 120.570 -0.007 0.000 2.412 103 I HA 0.535 4.651 4.170 -0.090 0.000 0.296 103 I C -0.743 175.307 176.117 -0.111 0.000 0.987 103 I CA -1.155 60.097 61.300 -0.079 0.000 1.180 103 I CB 1.577 39.540 38.000 -0.061 0.000 1.340 103 I HN 0.248 nan 8.210 nan 0.000 0.455 104 V N 5.591 125.389 119.914 -0.194 0.000 2.628 104 V HA 0.494 4.561 4.120 -0.090 0.000 0.306 104 V C -0.341 175.660 176.094 -0.154 0.000 1.045 104 V CA -0.575 61.591 62.300 -0.224 0.000 0.905 104 V CB 1.750 33.354 31.823 -0.366 0.000 0.997 104 V HN 0.762 nan 8.190 nan 0.000 0.436 105 Q N 1.010 120.743 119.800 -0.111 0.000 2.501 105 Q HA 0.426 4.712 4.340 -0.090 0.000 0.288 105 Q C -1.629 174.343 176.000 -0.046 0.000 1.051 105 Q CA -1.137 54.629 55.803 -0.062 0.000 0.788 105 Q CB 2.228 30.945 28.738 -0.036 0.000 1.469 105 Q HN 0.654 nan 8.270 nan 0.000 0.416 106 D N 1.171 121.558 120.400 -0.022 0.000 2.419 106 D HA 0.063 4.650 4.640 -0.090 0.000 0.236 106 D C -0.532 175.764 176.300 -0.007 0.000 1.165 106 D CA -0.046 53.950 54.000 -0.007 0.000 0.882 106 D CB 0.553 41.355 40.800 0.003 0.000 1.201 106 D HN 0.202 nan 8.370 nan 0.000 0.443 107 L N 2.469 123.694 121.223 0.004 0.000 2.367 107 L HA 0.212 4.499 4.340 -0.090 0.000 0.275 107 L C -0.691 176.182 176.870 0.005 0.000 1.129 107 L CA 0.186 55.029 54.840 0.005 0.000 0.839 107 L CB 0.312 42.383 42.059 0.020 0.000 1.133 107 L HN 0.202 nan 8.230 nan 0.000 0.453 108 M N 4.582 124.180 119.600 -0.004 0.000 2.134 108 M HA 0.216 4.642 4.480 -0.090 0.000 0.310 108 M C 0.925 177.218 176.300 -0.011 0.000 0.966 108 M CA -0.218 55.077 55.300 -0.008 0.000 0.922 108 M CB 1.335 33.923 32.600 -0.020 0.000 1.537 108 M HN 0.772 nan 8.290 nan 0.000 0.424 109 E N 1.884 122.081 120.200 -0.005 0.000 2.114 109 E HA -0.174 4.123 4.350 -0.090 0.000 0.199 109 E C 0.329 176.920 176.600 -0.015 0.000 1.008 109 E CA 1.540 57.937 56.400 -0.005 0.000 0.810 109 E CB 0.548 30.249 29.700 0.003 0.000 0.739 109 E HN 0.702 nan 8.360 nan 0.000 0.456 110 T N -1.475 113.064 114.554 -0.024 0.000 2.618 110 T HA 0.323 4.620 4.350 -0.090 0.000 0.286 110 T C -1.957 172.714 174.700 -0.047 0.000 1.027 110 T CA -0.312 61.771 62.100 -0.029 0.000 1.063 110 T CB 1.407 70.258 68.868 -0.028 0.000 1.440 110 T HN 0.279 nan 8.240 nan 0.000 0.505 111 D N -0.488 119.885 120.400 -0.044 0.000 2.579 111 D HA 0.390 4.976 4.640 -0.090 0.000 0.257 111 D C 1.043 177.302 176.300 -0.069 0.000 1.176 111 D CA -0.862 53.101 54.000 -0.062 0.000 0.914 111 D CB 0.383 41.170 40.800 -0.021 0.000 1.431 111 D HN 0.403 nan 8.370 nan 0.000 0.454 112 L N -0.176 120.985 121.223 -0.103 0.000 2.042 112 L HA -0.167 4.120 4.340 -0.090 0.000 0.210 112 L C 1.853 178.720 176.870 -0.005 0.000 1.076 112 L CA 1.429 56.209 54.840 -0.100 0.000 0.749 112 L CB -0.324 41.657 42.059 -0.129 0.000 0.893 112 L HN 0.606 nan 8.230 nan 0.000 0.432 113 Y N 0.901 121.167 120.300 -0.057 0.000 2.097 113 Y HA -0.338 4.159 4.550 -0.089 0.000 0.282 113 Y C 2.611 178.512 175.900 0.003 0.000 1.152 113 Y CA 1.988 60.085 58.100 -0.006 0.000 1.136 113 Y CB -0.031 38.429 38.460 -0.000 0.000 0.975 113 Y HN 0.042 nan 8.280 nan 0.000 0.498 114 K N -0.354 120.041 120.400 -0.007 0.000 2.097 114 K HA -0.179 4.087 4.320 -0.090 0.000 0.206 114 K C 1.915 178.452 176.600 -0.104 0.000 1.049 114 K CA 1.492 57.732 56.287 -0.077 0.000 0.933 114 K CB -0.358 32.150 32.500 0.014 0.000 0.717 114 K HN 0.299 nan 8.250 nan 0.000 0.442 115 L N 1.028 122.206 121.223 -0.074 0.000 2.156 115 L HA -0.065 4.221 4.340 -0.090 0.000 0.208 115 L C 1.677 178.512 176.870 -0.058 0.000 1.095 115 L CA 1.343 56.149 54.840 -0.056 0.000 0.770 115 L CB -0.032 42.000 42.059 -0.045 0.000 0.914 115 L HN 0.105 nan 8.230 nan 0.000 0.439 116 L N -1.129 120.042 121.223 -0.087 0.000 2.552 116 L HA -0.073 4.213 4.340 -0.090 0.000 0.227 116 L C 2.184 179.000 176.870 -0.091 0.000 1.146 116 L CA 0.443 55.242 54.840 -0.068 0.000 0.858 116 L CB -0.359 41.669 42.059 -0.052 0.000 0.969 116 L HN 0.201 nan 8.230 nan 0.000 0.451 117 K N -0.467 119.843 120.400 -0.151 0.000 2.217 117 K HA -0.082 4.184 4.320 -0.090 0.000 0.202 117 K C 1.835 178.400 176.600 -0.058 0.000 1.051 117 K CA 1.789 57.995 56.287 -0.136 0.000 0.952 117 K CB 0.091 32.483 32.500 -0.181 0.000 0.736 117 K HN 0.438 nan 8.250 nan 0.000 0.453 118 T N -3.207 111.325 114.554 -0.038 0.000 3.105 118 T HA 0.093 4.389 4.350 -0.090 0.000 0.257 118 T C 0.532 175.242 174.700 0.017 0.000 0.949 118 T CA -0.575 61.520 62.100 -0.008 0.000 0.959 118 T CB 0.286 69.147 68.868 -0.011 0.000 1.205 118 T HN -0.206 nan 8.240 nan 0.000 0.496 119 Q N 1.827 121.636 119.800 0.014 0.000 2.299 119 Q HA 0.362 4.648 4.340 -0.090 0.000 0.246 119 Q C -1.111 174.936 176.000 0.077 0.000 0.935 119 Q CA -0.105 55.721 55.803 0.038 0.000 0.887 119 Q CB 1.118 29.862 28.738 0.009 0.000 1.223 119 Q HN 0.633 nan 8.270 nan 0.000 0.439 120 H N 1.821 120.893 119.070 0.003 0.000 2.623 120 H HA 0.357 4.871 4.556 -0.071 0.000 0.299 120 H C -0.630 174.713 175.328 0.025 0.000 1.052 120 H CA -0.365 55.693 56.048 0.017 0.000 1.231 120 H CB 0.045 29.818 29.762 0.019 0.000 1.389 120 H HN 0.429 nan 8.280 nan 0.000 0.469 121 L N 4.094 125.153 121.223 -0.272 0.000 2.456 121 L HA 0.166 4.452 4.340 -0.090 0.000 0.272 121 L C 0.766 177.504 176.870 -0.220 0.000 1.189 121 L CA -0.376 54.367 54.840 -0.162 0.000 0.846 121 L CB 0.661 42.690 42.059 -0.049 0.000 1.111 121 L HN 0.682 nan 8.230 nan 0.000 0.475 122 S N 0.810 116.517 115.700 0.011 0.000 2.693 122 S HA 0.121 4.537 4.470 -0.090 0.000 0.276 122 S C 0.732 175.350 174.600 0.030 0.000 1.192 122 S CA -0.574 57.658 58.200 0.054 0.000 0.994 122 S CB 1.429 64.718 63.200 0.149 0.000 1.012 122 S HN 0.675 nan 8.310 nan 0.000 0.550 123 N N 1.020 119.739 118.700 0.031 0.000 2.094 123 N HA -0.182 4.504 4.740 -0.090 0.000 0.191 123 N C 1.036 176.558 175.510 0.020 0.000 1.023 123 N CA 2.085 55.166 53.050 0.050 0.000 0.857 123 N CB -0.577 37.955 38.487 0.074 0.000 1.013 123 N HN 0.694 nan 8.380 nan 0.000 0.426 124 D N -0.492 119.875 120.400 -0.055 0.000 2.103 124 D HA -0.177 4.410 4.640 -0.090 0.000 0.190 124 D C 1.750 177.909 176.300 -0.234 0.000 0.997 124 D CA 1.237 55.136 54.000 -0.168 0.000 0.833 124 D CB -0.525 40.099 40.800 -0.294 0.000 0.961 124 D HN 0.492 nan 8.370 nan 0.000 0.447 125 H N -0.316 118.654 119.070 -0.167 0.000 2.457 125 H HA 0.011 4.532 4.556 -0.058 0.000 0.294 125 H C 2.400 177.432 175.328 -0.494 0.000 1.064 125 H CA 0.547 56.334 56.048 -0.436 0.000 1.330 125 H CB 0.045 29.549 29.762 -0.430 0.000 1.395 125 H HN 0.247 nan 8.280 nan 0.000 0.541 126 I N -0.166 120.367 120.570 -0.062 0.000 2.163 126 I HA -0.274 3.843 4.170 -0.090 0.000 0.240 126 I C 2.947 179.120 176.117 0.093 0.000 1.081 126 I CA 0.775 62.103 61.300 0.046 0.000 1.353 126 I CB -0.316 37.726 38.000 0.071 0.000 1.054 126 I HN 0.251 nan 8.210 nan 0.000 0.407 127 C N 0.463 119.821 119.300 0.098 0.000 2.401 127 C HA -0.281 4.125 4.460 -0.090 0.000 0.276 127 C C 2.928 177.920 174.990 0.003 0.000 1.233 127 C CA 1.116 60.121 59.018 -0.023 0.000 1.753 127 C CB -1.045 26.563 27.740 -0.220 0.000 2.029 127 C HN 0.580 nan 8.230 nan 0.000 0.478 128 Y N 0.532 120.702 120.300 -0.217 0.000 2.163 128 Y HA -0.009 4.449 4.550 -0.153 0.000 0.288 128 Y C 2.025 177.873 175.900 -0.087 0.000 1.136 128 Y CA 1.642 59.516 58.100 -0.377 0.000 1.147 128 Y CB -1.080 37.142 38.460 -0.397 0.000 0.987 128 Y HN 0.352 nan 8.280 nan 0.000 0.509 129 F N -0.637 119.225 119.950 -0.148 0.000 2.234 129 F HA -0.141 4.390 4.527 0.006 0.000 0.299 129 F C 2.285 177.986 175.800 -0.164 0.000 1.087 129 F CA 0.815 58.676 58.000 -0.232 0.000 1.340 129 F CB -1.433 37.497 39.000 -0.117 0.000 1.031 129 F HN 0.157 nan 8.300 nan 0.000 0.500 130 L N -0.886 120.413 121.223 0.125 0.000 2.056 130 L HA -0.224 4.062 4.340 -0.090 0.000 0.207 130 L C 2.382 179.281 176.870 0.048 0.000 1.078 130 L CA 1.622 56.506 54.840 0.073 0.000 0.749 130 L CB -1.172 40.968 42.059 0.137 0.000 0.901 130 L HN 0.174 nan 8.230 nan 0.000 0.433 131 Y N 0.483 120.741 120.300 -0.070 0.000 2.097 131 Y HA -0.319 4.169 4.550 -0.103 0.000 0.282 131 Y C 2.553 178.403 175.900 -0.083 0.000 1.152 131 Y CA 2.279 60.334 58.100 -0.075 0.000 1.136 131 Y CB -0.557 37.802 38.460 -0.168 0.000 0.975 131 Y HN 0.378 nan 8.280 nan 0.000 0.498 132 Q N -0.149 119.471 119.800 -0.300 0.000 2.135 132 Q HA -0.188 4.099 4.340 -0.090 0.000 0.204 132 Q C 2.376 178.214 176.000 -0.270 0.000 0.981 132 Q CA 2.035 57.623 55.803 -0.358 0.000 0.856 132 Q CB -0.262 28.288 28.738 -0.313 0.000 0.902 132 Q HN 0.571 nan 8.270 nan 0.000 0.425 133 I N 0.619 121.067 120.570 -0.204 0.000 2.142 133 I HA -0.307 3.809 4.170 -0.090 0.000 0.240 133 I C 2.171 178.170 176.117 -0.197 0.000 1.078 133 I CA 1.230 62.418 61.300 -0.185 0.000 1.343 133 I CB -0.269 37.640 38.000 -0.151 0.000 1.046 133 I HN 0.204 nan 8.210 nan 0.000 0.405 134 L N -0.002 121.111 121.223 -0.183 0.000 2.141 134 L HA -0.170 4.116 4.340 -0.090 0.000 0.209 134 L C 2.728 179.483 176.870 -0.192 0.000 1.094 134 L CA 1.041 55.783 54.840 -0.162 0.000 0.763 134 L CB -0.580 41.432 42.059 -0.077 0.000 0.908 134 L HN 0.220 nan 8.230 nan 0.000 0.437 135 R N 0.383 120.704 120.500 -0.297 0.000 2.073 135 R HA -0.130 4.157 4.340 -0.090 0.000 0.234 135 R C 2.295 178.493 176.300 -0.169 0.000 1.134 135 R CA 1.528 57.491 56.100 -0.229 0.000 0.952 135 R CB -0.418 29.660 30.300 -0.370 0.000 0.850 135 R HN 0.364 nan 8.270 nan 0.000 0.433 136 G N 0.755 109.420 108.800 -0.225 0.000 2.408 136 G HA2 -0.231 3.676 3.960 -0.090 0.000 0.217 136 G HA3 -0.231 3.676 3.960 -0.090 0.000 0.217 136 G C 1.260 175.983 174.900 -0.295 0.000 1.150 136 G CA 0.368 45.233 45.100 -0.390 0.000 0.776 136 G HN 0.264 nan 8.290 nan 0.000 0.542 137 L N 0.877 121.957 121.223 -0.238 0.000 2.083 137 L HA 0.067 4.353 4.340 -0.090 0.000 0.209 137 L C 2.651 179.355 176.870 -0.277 0.000 1.083 137 L CA 2.175 56.845 54.840 -0.284 0.000 0.752 137 L CB -0.481 41.367 42.059 -0.352 0.000 0.899 137 L HN 0.241 nan 8.230 nan 0.000 0.433 138 K N -1.740 118.550 120.400 -0.183 0.000 2.063 138 K HA -0.290 3.976 4.320 -0.090 0.000 0.208 138 K C 2.295 178.857 176.600 -0.063 0.000 1.048 138 K CA 2.025 58.266 56.287 -0.077 0.000 0.928 138 K CB -0.468 32.029 32.500 -0.006 0.000 0.713 138 K HN 0.419 nan 8.250 nan 0.000 0.442 139 Y N 1.438 121.560 120.300 -0.297 0.000 2.181 139 Y HA -0.212 4.285 4.550 -0.088 0.000 0.288 139 Y C 2.055 177.725 175.900 -0.382 0.000 1.146 139 Y CA 1.844 59.725 58.100 -0.366 0.000 1.164 139 Y CB -0.139 37.900 38.460 -0.702 0.000 0.982 139 Y HN 0.171 nan 8.280 nan 0.000 0.515 140 I N -0.996 119.476 120.570 -0.164 0.000 2.252 140 I HA -0.323 3.794 4.170 -0.090 0.000 0.245 140 I C 2.156 178.328 176.117 0.091 0.000 1.102 140 I CA 1.802 63.047 61.300 -0.093 0.000 1.385 140 I CB -0.512 37.642 38.000 0.256 0.000 1.064 140 I HN 0.295 nan 8.210 nan 0.000 0.414 141 H N 0.302 119.349 119.070 -0.038 0.000 2.389 141 H HA -0.126 4.378 4.556 -0.086 0.000 0.299 141 H C 2.512 177.814 175.328 -0.043 0.000 1.081 141 H CA 1.220 57.265 56.048 -0.003 0.000 1.345 141 H CB 0.082 29.851 29.762 0.011 0.000 1.393 141 H HN 0.521 nan 8.280 nan 0.000 0.520 142 S N 0.533 116.240 115.700 0.010 0.000 2.469 142 S HA -0.023 4.394 4.470 -0.090 0.000 0.238 142 S C 1.830 176.364 174.600 -0.110 0.000 0.998 142 S CA 0.624 58.782 58.200 -0.070 0.000 0.957 142 S CB 0.093 63.210 63.200 -0.137 0.000 0.764 142 S HN 0.386 nan 8.310 nan 0.000 0.514 143 A N 0.923 123.667 122.820 -0.126 0.000 2.460 143 A HA 0.472 4.738 4.320 -0.090 0.000 0.258 143 A C 0.805 178.458 177.584 0.115 0.000 1.300 143 A CA -0.032 51.992 52.037 -0.021 0.000 0.913 143 A CB -0.865 18.127 19.000 -0.012 0.000 1.031 143 A HN 0.504 nan 8.150 nan 0.000 0.512 144 N N -1.434 117.309 118.700 0.072 0.000 2.714 144 N HA -0.148 4.538 4.740 -0.090 0.000 0.250 144 N C -0.564 175.015 175.510 0.115 0.000 1.117 144 N CA 1.068 54.164 53.050 0.077 0.000 0.719 144 N CB -1.471 37.065 38.487 0.083 0.000 1.081 144 N HN 0.244 nan 8.380 nan 0.000 0.557 145 V N 0.789 120.797 119.914 0.157 0.000 2.630 145 V HA 0.580 4.646 4.120 -0.090 0.000 0.305 145 V C 0.489 176.716 176.094 0.221 0.000 1.046 145 V CA -0.737 61.678 62.300 0.193 0.000 0.934 145 V CB 1.910 33.886 31.823 0.255 0.000 1.003 145 V HN 0.122 nan 8.190 nan 0.000 0.451 146 L N 3.183 124.526 121.223 0.199 0.000 2.349 146 L HA 0.500 4.786 4.340 -0.090 0.000 0.278 146 L C 1.111 178.110 176.870 0.215 0.000 0.996 146 L CA -0.641 54.330 54.840 0.217 0.000 0.825 146 L CB 1.454 43.600 42.059 0.146 0.000 1.243 146 L HN 0.716 nan 8.230 nan 0.000 0.412 147 H N 4.564 123.694 119.070 0.099 0.000 2.326 147 H HA -0.007 4.498 4.556 -0.085 0.000 0.301 147 H C 0.773 176.059 175.328 -0.071 0.000 1.081 147 H CA 1.653 57.627 56.048 -0.124 0.000 1.334 147 H CB 0.530 30.106 29.762 -0.309 0.000 1.385 147 H HN 0.644 nan 8.280 nan 0.000 0.504 148 R N -0.329 120.296 120.500 0.208 0.000 4.016 148 R HA -0.201 4.085 4.340 -0.090 0.000 0.385 148 R C -0.432 175.978 176.300 0.184 0.000 1.158 148 R CA 1.204 57.417 56.100 0.188 0.000 1.117 148 R CB -1.625 28.758 30.300 0.137 0.000 1.635 148 R HN 0.379 nan 8.270 nan 0.000 0.560 149 D N -0.136 120.436 120.400 0.287 0.000 2.996 149 D HA 0.133 4.719 4.640 -0.090 0.000 0.343 149 D C -0.778 175.604 176.300 0.137 0.000 1.574 149 D CA -0.274 53.835 54.000 0.181 0.000 0.773 149 D CB 0.354 41.178 40.800 0.040 0.000 1.241 149 D HN -0.090 nan 8.370 nan 0.000 0.469 150 L N 2.263 123.474 121.223 -0.020 0.000 2.477 150 L HA 0.276 4.562 4.340 -0.090 0.000 0.272 150 L C 0.800 177.452 176.870 -0.364 0.000 1.157 150 L CA 0.783 55.418 54.840 -0.342 0.000 0.889 150 L CB -0.208 41.641 42.059 -0.350 0.000 1.158 150 L HN 0.277 nan 8.230 nan 0.000 0.473 151 K N 3.134 123.272 120.400 -0.437 0.000 2.548 151 K HA 0.505 4.772 4.320 -0.090 0.000 0.282 151 K C -2.672 173.699 176.600 -0.382 0.000 1.006 151 K CA -1.591 54.273 56.287 -0.706 0.000 0.892 151 K CB 1.107 33.164 32.500 -0.738 0.000 1.499 151 K HN -0.094 nan 8.250 nan 0.000 0.433 152 P HA -0.249 nan 4.420 nan 0.000 0.216 152 P C 1.106 178.395 177.300 -0.020 0.000 1.154 152 P CA 2.063 65.126 63.100 -0.062 0.000 0.865 152 P CB 0.049 31.828 31.700 0.131 0.000 0.789 153 S N -2.371 113.310 115.700 -0.032 0.000 2.561 153 S HA -0.010 4.406 4.470 -0.090 0.000 0.225 153 S C 1.480 176.034 174.600 -0.076 0.000 0.977 153 S CA 0.620 58.794 58.200 -0.043 0.000 0.926 153 S CB -1.173 61.920 63.200 -0.178 0.000 0.769 153 S HN 0.264 nan 8.310 nan 0.000 0.533 154 N N 0.598 119.230 118.700 -0.113 0.000 2.336 154 N HA 0.252 4.938 4.740 -0.090 0.000 0.189 154 N C -0.727 174.716 175.510 -0.112 0.000 1.113 154 N CA 0.037 53.028 53.050 -0.098 0.000 0.858 154 N CB 0.157 38.568 38.487 -0.127 0.000 0.970 154 N HN 0.385 nan 8.380 nan 0.000 0.471 155 L N 2.232 123.374 121.223 -0.135 0.000 2.277 155 L HA 0.357 4.643 4.340 -0.090 0.000 0.284 155 L C -0.767 176.016 176.870 -0.145 0.000 1.028 155 L CA -0.756 53.988 54.840 -0.160 0.000 0.835 155 L CB 1.011 42.940 42.059 -0.217 0.000 1.215 155 L HN -0.101 nan 8.230 nan 0.000 0.425 156 L N 4.783 125.939 121.223 -0.112 0.000 2.395 156 L HA 0.468 4.754 4.340 -0.090 0.000 0.269 156 L C -0.011 176.774 176.870 -0.142 0.000 1.133 156 L CA 0.008 54.790 54.840 -0.097 0.000 0.812 156 L CB 1.039 43.067 42.059 -0.052 0.000 1.125 156 L HN 0.448 nan 8.230 nan 0.000 0.452 157 L N 2.970 124.117 121.223 -0.127 0.000 2.438 157 L HA 0.461 4.748 4.340 -0.090 0.000 0.270 157 L C 0.070 176.908 176.870 -0.053 0.000 0.972 157 L CA -0.517 54.242 54.840 -0.136 0.000 0.831 157 L CB 1.925 43.855 42.059 -0.215 0.000 1.273 157 L HN 0.575 nan 8.230 nan 0.000 0.405 158 N N 0.405 119.095 118.700 -0.016 0.000 2.408 158 N HA 0.120 4.806 4.740 -0.090 0.000 0.260 158 N C 1.062 176.600 175.510 0.045 0.000 1.242 158 N CA 0.378 53.440 53.050 0.020 0.000 0.959 158 N CB 1.766 40.275 38.487 0.037 0.000 1.201 158 N HN 0.771 nan 8.380 nan 0.000 0.511 159 T N -2.804 111.780 114.554 0.049 0.000 2.995 159 T HA -0.104 4.193 4.350 -0.090 0.000 0.269 159 T C 1.457 176.213 174.700 0.093 0.000 1.091 159 T CA 1.211 63.347 62.100 0.060 0.000 1.128 159 T CB -0.318 68.577 68.868 0.046 0.000 0.891 159 T HN 0.478 nan 8.240 nan 0.000 0.492 160 T N -0.252 114.365 114.554 0.105 0.000 3.235 160 T HA 0.263 4.559 4.350 -0.090 0.000 0.251 160 T C 0.815 175.645 174.700 0.217 0.000 1.060 160 T CA 0.272 62.454 62.100 0.137 0.000 0.949 160 T CB -1.667 67.266 68.868 0.108 0.000 1.020 160 T HN 0.651 nan 8.240 nan 0.000 0.564 161 C N 1.730 121.175 119.300 0.243 0.000 4.400 161 C HA -0.121 4.285 4.460 -0.090 0.000 0.275 161 C C 0.172 175.340 174.990 0.295 0.000 1.391 161 C CA -0.148 59.105 59.018 0.392 0.000 1.816 161 C CB -2.260 25.830 27.740 0.583 0.000 1.404 161 C HN 0.594 nan 8.230 nan 0.000 0.754 162 D N 0.697 121.189 120.400 0.152 0.000 2.371 162 D HA 0.422 5.008 4.640 -0.090 0.000 0.256 162 D C 0.011 176.281 176.300 -0.051 0.000 1.193 162 D CA 0.368 54.401 54.000 0.055 0.000 0.881 162 D CB 0.814 41.648 40.800 0.057 0.000 1.143 162 D HN 0.578 nan 8.370 nan 0.000 0.473 163 L N 2.582 123.722 121.223 -0.138 0.000 2.309 163 L HA 0.391 4.677 4.340 -0.090 0.000 0.282 163 L C -0.568 176.219 176.870 -0.139 0.000 1.036 163 L CA -0.525 54.190 54.840 -0.209 0.000 0.806 163 L CB 0.717 42.578 42.059 -0.331 0.000 1.220 163 L HN 0.147 nan 8.230 nan 0.000 0.429 164 K N 6.035 126.367 120.400 -0.114 0.000 2.482 164 K HA 0.495 4.762 4.320 -0.090 0.000 0.251 164 K C -1.161 175.416 176.600 -0.039 0.000 0.936 164 K CA -0.633 55.621 56.287 -0.054 0.000 0.791 164 K CB 2.538 35.026 32.500 -0.020 0.000 1.213 164 K HN 0.501 nan 8.250 nan 0.000 0.428 165 I N 1.694 122.266 120.570 0.003 0.000 2.638 165 I HA 0.042 4.158 4.170 -0.090 0.000 0.286 165 I C 1.246 177.491 176.117 0.212 0.000 1.088 165 I CA -0.248 61.074 61.300 0.036 0.000 1.397 165 I CB 0.708 38.722 38.000 0.023 0.000 1.414 165 I HN 0.924 nan 8.210 nan 0.000 0.566 166 C N 0.297 119.727 119.300 0.218 0.000 4.272 166 C HA 0.246 4.652 4.460 -0.090 0.000 0.504 166 C C 0.438 175.638 174.990 0.349 0.000 1.555 166 C CA -0.284 58.916 59.018 0.302 0.000 2.276 166 C CB -0.413 27.406 27.740 0.131 0.000 3.414 166 C HN 0.741 nan 8.230 nan 0.000 0.636 167 D N 1.175 121.718 120.400 0.240 0.000 2.479 167 D HA 0.414 5.000 4.640 -0.090 0.000 0.218 167 D C -0.288 175.867 176.300 -0.241 0.000 1.131 167 D CA -0.615 53.438 54.000 0.087 0.000 0.916 167 D CB -0.210 40.601 40.800 0.019 0.000 1.022 167 D HN 0.419 nan 8.370 nan 0.000 0.515 168 F N 1.439 121.263 119.950 -0.211 0.000 2.713 168 F HA 0.313 4.785 4.527 -0.092 0.000 0.294 168 F C 2.119 177.771 175.800 -0.247 0.000 1.152 168 F CA -0.510 57.280 58.000 -0.350 0.000 1.385 168 F CB 0.412 39.281 39.000 -0.217 0.000 0.981 168 F HN 0.469 nan 8.300 nan 0.000 0.514 169 G N 0.219 108.944 108.800 -0.125 0.000 2.442 169 G HA2 -0.193 3.713 3.960 -0.090 0.000 0.219 169 G HA3 -0.193 3.713 3.960 -0.090 0.000 0.219 169 G C 1.387 176.197 174.900 -0.149 0.000 1.141 169 G CA 0.664 45.681 45.100 -0.137 0.000 0.763 169 G HN 0.423 nan 8.290 nan 0.000 0.554 170 L N 0.575 121.690 121.223 -0.179 0.000 2.769 170 L HA 0.444 4.731 4.340 -0.090 0.000 0.240 170 L C 1.347 178.155 176.870 -0.103 0.000 1.163 170 L CA -0.563 54.189 54.840 -0.146 0.000 0.962 170 L CB 0.255 42.221 42.059 -0.154 0.000 1.258 170 L HN 0.190 nan 8.230 nan 0.000 0.513 171 A N 1.728 124.488 122.820 -0.100 0.000 2.386 171 A HA 0.617 4.883 4.320 -0.090 0.000 0.248 171 A C 0.331 177.981 177.584 0.109 0.000 1.082 171 A CA 0.023 52.058 52.037 -0.003 0.000 0.789 171 A CB 0.339 19.379 19.000 0.067 0.000 1.025 171 A HN 0.539 nan 8.150 nan 0.000 0.490 172 R N -0.402 120.187 120.500 0.148 0.000 2.747 172 R HA 0.608 4.894 4.340 -0.090 0.000 0.272 172 R C -1.761 174.663 176.300 0.207 0.000 1.032 172 R CA -0.997 55.230 56.100 0.212 0.000 0.896 172 R CB 0.680 31.007 30.300 0.046 0.000 1.253 172 R HN 0.340 nan 8.270 nan 0.000 0.461 173 V N 2.105 122.171 119.914 0.252 0.000 2.572 173 V HA 0.212 4.278 4.120 -0.090 0.000 0.291 173 V C 1.730 177.859 176.094 0.059 0.000 1.039 173 V CA 0.739 63.148 62.300 0.183 0.000 1.055 173 V CB 0.740 32.700 31.823 0.228 0.000 0.969 173 V HN 0.999 nan 8.190 nan 0.000 0.482 174 A N 4.313 127.168 122.820 0.057 0.000 2.817 174 A HA -0.234 4.032 4.320 -0.090 0.000 0.206 174 A C 1.170 178.759 177.584 0.008 0.000 1.089 174 A CA 2.041 54.095 52.037 0.028 0.000 1.047 174 A CB -0.736 18.271 19.000 0.012 0.000 0.732 174 A HN 1.432 nan 8.150 nan 0.000 0.553 175 D N -3.439 116.974 120.400 0.022 0.000 3.092 175 D HA -0.070 4.516 4.640 -0.090 0.000 0.253 175 D C -1.781 174.570 176.300 0.085 0.000 1.063 175 D CA 0.741 54.759 54.000 0.030 0.000 0.886 175 D CB -0.997 39.795 40.800 -0.014 0.000 1.021 175 D HN 0.155 nan 8.370 nan 0.000 0.425 176 P HA -0.066 nan 4.420 nan 0.000 0.217 176 P C 1.077 178.392 177.300 0.025 0.000 1.150 176 P CA 0.774 63.911 63.100 0.063 0.000 0.832 176 P CB 0.195 31.919 31.700 0.039 0.000 0.787 177 D N -1.603 118.729 120.400 -0.113 0.000 2.265 177 D HA -0.149 4.437 4.640 -0.090 0.000 0.208 177 D C 0.673 176.796 176.300 -0.294 0.000 0.977 177 D CA 1.240 55.075 54.000 -0.274 0.000 0.871 177 D CB -0.483 40.013 40.800 -0.507 0.000 0.925 177 D HN 0.402 nan 8.370 nan 0.000 0.485 178 H N -0.648 118.536 119.070 0.191 0.000 2.481 178 H HA 0.159 4.661 4.556 -0.090 0.000 0.273 178 H C 0.422 175.925 175.328 0.292 0.000 1.145 178 H CA -0.204 55.989 56.048 0.241 0.000 0.964 178 H CB 0.431 30.352 29.762 0.265 0.000 1.722 178 H HN 0.048 nan 8.280 nan 0.000 0.573 179 D N -0.382 120.173 120.400 0.259 0.000 2.305 179 D HA -0.103 4.483 4.640 -0.090 0.000 0.206 179 D C 0.787 177.100 176.300 0.022 0.000 0.974 179 D CA 0.286 54.347 54.000 0.101 0.000 0.871 179 D CB 0.373 41.233 40.800 0.100 0.000 0.947 179 D HN 0.313 nan 8.370 nan 0.000 0.516 180 H N 0.131 119.221 119.070 0.035 0.000 2.764 180 H HA 0.342 4.845 4.556 -0.089 0.000 0.341 180 H C -0.453 174.881 175.328 0.011 0.000 1.072 180 H CA 0.744 56.804 56.048 0.021 0.000 1.444 180 H CB 0.962 30.751 29.762 0.045 0.000 1.458 180 H HN 0.028 nan 8.280 nan 0.000 0.572 181 T N 2.111 116.510 114.554 -0.257 0.000 2.787 181 T HA 0.477 4.773 4.350 -0.090 0.000 0.297 181 T C -0.050 174.590 174.700 -0.100 0.000 1.221 181 T CA -0.011 62.045 62.100 -0.073 0.000 1.006 181 T CB 1.040 69.853 68.868 -0.091 0.000 1.328 181 T HN 0.748 nan 8.240 nan 0.000 0.509 182 G N 0.604 109.413 108.800 0.015 0.000 2.634 182 G HA2 0.441 4.348 3.960 -0.090 0.000 0.255 182 G HA3 0.441 4.348 3.960 -0.090 0.000 0.255 182 G C -0.584 174.364 174.900 0.080 0.000 1.205 182 G CA -0.446 44.694 45.100 0.068 0.000 0.884 182 G HN 0.569 nan 8.290 nan 0.000 0.549 183 F N 0.527 120.460 119.950 -0.028 0.000 2.538 183 F HA 0.300 4.773 4.527 -0.090 0.000 0.371 183 F C 1.210 176.986 175.800 -0.041 0.000 1.087 183 F CA -0.617 57.366 58.000 -0.029 0.000 1.250 183 F CB 0.068 39.064 39.000 -0.007 0.000 1.110 183 F HN 0.390 nan 8.300 nan 0.000 0.570 184 L N 3.707 124.620 121.223 -0.517 0.000 3.938 184 L HA -0.242 4.044 4.340 -0.090 0.000 0.405 184 L C 0.058 176.707 176.870 -0.368 0.000 1.202 184 L CA 0.354 54.872 54.840 -0.536 0.000 0.920 184 L CB -2.568 38.993 42.059 -0.830 0.000 2.054 184 L HN 0.697 nan 8.230 nan 0.000 0.815 185 T N 1.418 115.890 114.554 -0.137 0.000 2.834 185 T HA 0.199 4.495 4.350 -0.090 0.000 0.298 185 T C 0.700 175.389 174.700 -0.020 0.000 0.966 185 T CA -0.505 61.541 62.100 -0.090 0.000 1.141 185 T CB 0.791 69.638 68.868 -0.034 0.000 0.905 185 T HN 0.108 nan 8.240 nan 0.000 0.535 186 E N 2.159 122.312 120.200 -0.078 0.000 2.492 186 E HA 0.012 4.309 4.350 -0.090 0.000 0.266 186 E C -0.744 175.992 176.600 0.228 0.000 1.047 186 E CA 0.526 56.931 56.400 0.009 0.000 0.968 186 E CB 0.316 29.991 29.700 -0.042 0.000 0.960 186 E HN 0.606 nan 8.360 nan 0.000 0.452 187 Y N -0.140 120.217 120.300 0.095 0.000 2.544 187 Y HA 0.182 4.677 4.550 -0.091 0.000 0.342 187 Y C 0.234 176.161 175.900 0.046 0.000 1.062 187 Y CA -0.632 57.506 58.100 0.064 0.000 1.023 187 Y CB 1.664 40.168 38.460 0.074 0.000 1.308 187 Y HN 0.233 nan 8.280 nan 0.000 0.457 188 V N 2.769 122.469 119.914 -0.355 0.000 3.085 188 V HA 0.474 4.540 4.120 -0.090 0.000 0.245 188 V C 0.778 176.775 176.094 -0.162 0.000 1.114 188 V CA 0.907 63.081 62.300 -0.210 0.000 1.108 188 V CB -0.384 31.310 31.823 -0.215 0.000 0.798 188 V HN 0.891 nan 8.190 nan 0.000 0.471 189 A N 0.721 123.385 122.820 -0.260 0.000 2.492 189 A HA 0.292 4.558 4.320 -0.090 0.000 0.236 189 A C 0.667 178.308 177.584 0.095 0.000 1.078 189 A CA 0.787 52.809 52.037 -0.025 0.000 0.773 189 A CB -0.477 18.589 19.000 0.110 0.000 1.023 189 A HN 0.510 nan 8.150 nan 0.000 0.504 190 T N 2.499 117.108 114.554 0.093 0.000 2.800 190 T HA 0.025 4.321 4.350 -0.090 0.000 0.283 190 T C 1.568 176.338 174.700 0.117 0.000 0.999 190 T CA 0.596 62.743 62.100 0.079 0.000 1.176 190 T CB -0.016 68.950 68.868 0.162 0.000 0.973 190 T HN 0.683 nan 8.240 nan 0.000 0.519 191 R N 2.571 123.059 120.500 -0.020 0.000 2.143 191 R HA -0.168 4.118 4.340 -0.090 0.000 0.239 191 R C 2.015 178.360 176.300 0.075 0.000 1.126 191 R CA 2.063 58.160 56.100 -0.006 0.000 0.927 191 R CB -0.256 30.000 30.300 -0.074 0.000 0.860 191 R HN 0.671 nan 8.270 nan 0.000 0.433 192 W N -0.220 120.974 121.300 -0.176 0.000 2.424 192 W HA -0.134 4.469 4.660 -0.095 0.000 0.264 192 W C 1.059 177.273 176.519 -0.508 0.000 1.229 192 W CA 0.574 57.678 57.345 -0.402 0.000 1.208 192 W CB -0.711 28.361 29.460 -0.645 0.000 1.127 192 W HN 0.272 nan 8.180 nan 0.000 0.588 193 Y N -0.565 119.953 120.300 0.363 0.000 2.555 193 Y HA 0.279 4.776 4.550 -0.088 0.000 0.259 193 Y C 0.899 177.018 175.900 0.364 0.000 1.179 193 Y CA -0.563 57.749 58.100 0.354 0.000 1.230 193 Y CB -0.308 38.296 38.460 0.241 0.000 1.146 193 Y HN -0.343 nan 8.280 nan 0.000 0.526 194 R N 1.190 121.865 120.500 0.293 0.000 2.390 194 R HA 0.563 4.850 4.340 -0.090 0.000 0.291 194 R C 0.307 176.511 176.300 -0.160 0.000 1.070 194 R CA -0.364 55.785 56.100 0.082 0.000 1.014 194 R CB 0.827 31.084 30.300 -0.072 0.000 1.007 194 R HN 0.174 nan 8.270 nan 0.000 0.466 195 A N 4.899 127.433 122.820 -0.477 0.000 2.346 195 A HA 0.191 4.458 4.320 -0.090 0.000 0.252 195 A C -1.296 175.721 177.584 -0.945 0.000 1.089 195 A CA -1.246 49.989 52.037 -1.337 0.000 0.797 195 A CB -0.063 18.375 19.000 -0.937 0.000 1.047 195 A HN 0.601 nan 8.150 nan 0.000 0.494 196 P HA -0.222 nan 4.420 nan 0.000 0.216 196 P C 0.952 177.961 177.300 -0.484 0.000 1.150 196 P CA 1.665 64.384 63.100 -0.635 0.000 0.837 196 P CB 0.007 31.354 31.700 -0.589 0.000 0.786 197 E N 0.036 119.892 120.200 -0.572 0.000 2.268 197 E HA -0.125 4.171 4.350 -0.090 0.000 0.195 197 E C 1.980 178.376 176.600 -0.340 0.000 0.995 197 E CA 0.714 56.869 56.400 -0.408 0.000 0.836 197 E CB -0.918 28.538 29.700 -0.407 0.000 0.763 197 E HN 0.190 nan 8.360 nan 0.000 0.491 198 I N 0.950 121.263 120.570 -0.429 0.000 2.208 198 I HA -0.220 3.896 4.170 -0.090 0.000 0.245 198 I C 2.101 178.028 176.117 -0.315 0.000 1.097 198 I CA 1.312 62.318 61.300 -0.489 0.000 1.363 198 I CB -0.687 36.882 38.000 -0.720 0.000 1.051 198 I HN 0.151 nan 8.210 nan 0.000 0.413 199 M N -0.692 118.747 119.600 -0.269 0.000 2.558 199 M HA 0.019 4.445 4.480 -0.090 0.000 0.255 199 M C 1.977 178.321 176.300 0.074 0.000 1.113 199 M CA 1.062 56.291 55.300 -0.119 0.000 1.097 199 M CB -0.355 32.097 32.600 -0.247 0.000 1.426 199 M HN 0.075 nan 8.290 nan 0.000 0.488 200 L N -0.042 121.213 121.223 0.052 0.000 2.276 200 L HA 0.118 4.404 4.340 -0.090 0.000 0.194 200 L C 0.974 177.907 176.870 0.104 0.000 1.099 200 L CA 0.611 55.570 54.840 0.200 0.000 0.800 200 L CB 0.005 42.121 42.059 0.096 0.000 0.994 200 L HN 0.430 nan 8.230 nan 0.000 0.475 201 N N -1.693 116.949 118.700 -0.096 0.000 2.423 201 N HA 0.041 4.728 4.740 -0.090 0.000 0.262 201 N C -0.760 174.520 175.510 -0.384 0.000 1.467 201 N CA -0.072 52.804 53.050 -0.291 0.000 0.847 201 N CB 0.551 38.831 38.487 -0.345 0.000 1.394 201 N HN 0.022 nan 8.380 nan 0.000 0.495 202 S N -0.113 115.424 115.700 -0.272 0.000 2.569 202 S HA 0.504 4.920 4.470 -0.090 0.000 0.280 202 S C 0.025 174.467 174.600 -0.263 0.000 1.111 202 S CA -0.520 57.524 58.200 -0.261 0.000 0.887 202 S CB 1.722 64.772 63.200 -0.250 0.000 1.095 202 S HN 0.197 nan 8.310 nan 0.000 0.476 203 K N 1.540 121.768 120.400 -0.288 0.000 2.353 203 K HA 0.266 4.532 4.320 -0.090 0.000 0.195 203 K C 0.839 177.317 176.600 -0.203 0.000 1.031 203 K CA 0.492 56.576 56.287 -0.339 0.000 1.079 203 K CB 0.516 32.570 32.500 -0.743 0.000 0.857 203 K HN 1.057 nan 8.250 nan 0.000 0.535 204 G N 1.553 110.269 108.800 -0.141 0.000 2.204 204 G HA2 -0.228 3.678 3.960 -0.090 0.000 0.244 204 G HA3 -0.228 3.678 3.960 -0.090 0.000 0.244 204 G C -0.134 174.931 174.900 0.275 0.000 1.062 204 G CA -0.271 44.876 45.100 0.079 0.000 0.798 204 G HN 0.242 nan 8.290 nan 0.000 0.496 205 Y N 0.952 121.297 120.300 0.076 0.000 2.583 205 Y HA 0.418 4.914 4.550 -0.091 0.000 0.294 205 Y C 1.550 177.473 175.900 0.039 0.000 1.170 205 Y CA -0.176 57.969 58.100 0.074 0.000 1.265 205 Y CB -0.130 38.387 38.460 0.094 0.000 1.119 205 Y HN 0.589 nan 8.280 nan 0.000 0.522 206 T N -4.323 110.325 114.554 0.156 0.000 2.906 206 T HA 0.355 4.651 4.350 -0.090 0.000 0.295 206 T C 0.884 175.589 174.700 0.009 0.000 1.061 206 T CA -0.864 61.271 62.100 0.058 0.000 1.000 206 T CB 2.209 71.093 68.868 0.027 0.000 1.103 206 T HN 0.013 nan 8.240 nan 0.000 0.486 207 K N 0.969 121.316 120.400 -0.088 0.000 2.160 207 K HA -0.123 4.143 4.320 -0.090 0.000 0.206 207 K C 2.474 179.116 176.600 0.070 0.000 1.047 207 K CA 1.740 57.908 56.287 -0.198 0.000 0.930 207 K CB -0.320 31.931 32.500 -0.415 0.000 0.720 207 K HN 0.785 nan 8.250 nan 0.000 0.450 208 S N 1.060 116.793 115.700 0.055 0.000 2.440 208 S HA -0.148 4.268 4.470 -0.090 0.000 0.240 208 S C 1.855 176.533 174.600 0.131 0.000 1.014 208 S CA 0.843 59.095 58.200 0.086 0.000 0.980 208 S CB -0.330 62.871 63.200 0.002 0.000 0.775 208 S HN 0.133 nan 8.310 nan 0.000 0.499 209 I N 2.441 123.081 120.570 0.117 0.000 2.439 209 I HA -0.076 4.041 4.170 -0.090 0.000 0.251 209 I C 1.682 177.936 176.117 0.229 0.000 1.139 209 I CA 1.187 62.575 61.300 0.146 0.000 1.438 209 I CB -1.064 37.006 38.000 0.116 0.000 1.085 209 I HN 0.272 nan 8.210 nan 0.000 0.427 210 D N 0.528 121.071 120.400 0.239 0.000 2.162 210 D HA -0.075 4.511 4.640 -0.090 0.000 0.203 210 D C 2.282 178.673 176.300 0.153 0.000 0.967 210 D CA 0.696 54.823 54.000 0.212 0.000 0.840 210 D CB 0.151 41.115 40.800 0.274 0.000 0.972 210 D HN 0.147 nan 8.370 nan 0.000 0.482 211 I N 0.500 121.177 120.570 0.178 0.000 2.226 211 I HA -0.230 3.886 4.170 -0.090 0.000 0.245 211 I C 2.383 178.567 176.117 0.112 0.000 1.100 211 I CA 0.818 62.185 61.300 0.112 0.000 1.374 211 I CB -0.998 37.080 38.000 0.129 0.000 1.057 211 I HN 0.288 nan 8.210 nan 0.000 0.413 212 W N 2.034 123.366 121.300 0.053 0.000 2.335 212 W HA -0.224 4.386 4.660 -0.083 0.000 0.311 212 W C 2.558 179.146 176.519 0.114 0.000 1.213 212 W CA 1.803 59.192 57.345 0.073 0.000 1.274 212 W CB -0.307 29.185 29.460 0.053 0.000 1.148 212 W HN 0.091 nan 8.180 nan 0.000 0.498 213 S N 0.676 116.543 115.700 0.279 0.000 2.368 213 S HA -0.186 4.230 4.470 -0.090 0.000 0.225 213 S C 1.841 176.469 174.600 0.046 0.000 1.030 213 S CA 1.675 60.014 58.200 0.233 0.000 0.999 213 S CB -0.655 62.665 63.200 0.201 0.000 0.844 213 S HN 0.125 nan 8.310 nan 0.000 0.459 214 V N 1.551 121.448 119.914 -0.028 0.000 2.343 214 V HA -0.138 3.928 4.120 -0.090 0.000 0.247 214 V C 2.614 178.628 176.094 -0.134 0.000 1.051 214 V CA 1.894 64.138 62.300 -0.093 0.000 1.036 214 V CB -1.480 30.284 31.823 -0.098 0.000 0.654 214 V HN 0.583 nan 8.190 nan 0.000 0.451 215 G N -1.135 107.543 108.800 -0.203 0.000 2.418 215 G HA2 -0.268 3.638 3.960 -0.090 0.000 0.217 215 G HA3 -0.268 3.638 3.960 -0.090 0.000 0.217 215 G C 1.711 176.444 174.900 -0.278 0.000 1.158 215 G CA 1.309 46.225 45.100 -0.306 0.000 0.771 215 G HN 0.543 nan 8.290 nan 0.000 0.545 216 C N 0.407 119.583 119.300 -0.206 0.000 2.422 216 C HA 0.069 4.475 4.460 -0.090 0.000 0.279 216 C C 2.759 177.782 174.990 0.056 0.000 1.305 216 C CA 0.329 59.329 59.018 -0.030 0.000 1.757 216 C CB -0.892 26.990 27.740 0.237 0.000 1.962 216 C HN 0.473 nan 8.230 nan 0.000 0.499 217 I N -0.075 120.510 120.570 0.026 0.000 2.761 217 I HA -0.118 3.998 4.170 -0.090 0.000 0.261 217 I C 2.444 178.520 176.117 -0.068 0.000 1.198 217 I CA 0.875 62.173 61.300 -0.004 0.000 1.482 217 I CB -0.391 37.562 38.000 -0.079 0.000 1.100 217 I HN 0.367 nan 8.210 nan 0.000 0.445 218 L N 0.841 121.982 121.223 -0.137 0.000 2.023 218 L HA -0.137 4.149 4.340 -0.090 0.000 0.205 218 L C 2.826 179.527 176.870 -0.283 0.000 1.073 218 L CA 1.604 56.325 54.840 -0.198 0.000 0.745 218 L CB -0.331 41.568 42.059 -0.266 0.000 0.900 218 L HN 0.227 nan 8.230 nan 0.000 0.435 219 A N -0.148 122.478 122.820 -0.324 0.000 1.883 219 A HA -0.325 3.941 4.320 -0.090 0.000 0.217 219 A C 2.127 179.601 177.584 -0.184 0.000 1.186 219 A CA 2.160 53.968 52.037 -0.383 0.000 0.624 219 A CB -0.739 18.163 19.000 -0.163 0.000 0.822 219 A HN 0.604 nan 8.150 nan 0.000 0.444 220 E N -0.878 119.282 120.200 -0.067 0.000 2.153 220 E HA -0.166 4.130 4.350 -0.090 0.000 0.194 220 E C 2.024 178.617 176.600 -0.012 0.000 0.988 220 E CA 1.239 57.645 56.400 0.010 0.000 0.811 220 E CB -0.180 29.574 29.700 0.091 0.000 0.746 220 E HN 0.664 nan 8.360 nan 0.000 0.466 221 M N 0.008 119.574 119.600 -0.056 0.000 2.200 221 M HA -0.099 4.327 4.480 -0.090 0.000 0.265 221 M C 2.133 178.374 176.300 -0.097 0.000 1.066 221 M CA 0.963 56.234 55.300 -0.048 0.000 1.127 221 M CB -0.021 32.566 32.600 -0.021 0.000 1.379 221 M HN 0.224 nan 8.290 nan 0.000 0.420 222 L N -0.349 120.764 121.223 -0.183 0.000 2.362 222 L HA -0.124 4.162 4.340 -0.090 0.000 0.219 222 L C 1.516 178.375 176.870 -0.018 0.000 1.134 222 L CA 0.988 55.694 54.840 -0.223 0.000 0.807 222 L CB -0.295 41.400 42.059 -0.606 0.000 0.927 222 L HN 0.381 nan 8.230 nan 0.000 0.447 223 S N -3.783 111.964 115.700 0.078 0.000 2.993 223 S HA 0.142 4.559 4.470 -0.090 0.000 0.257 223 S C 0.336 175.013 174.600 0.128 0.000 0.997 223 S CA -0.513 57.802 58.200 0.192 0.000 1.191 223 S CB -0.070 63.340 63.200 0.350 0.000 1.143 223 S HN 0.338 nan 8.310 nan 0.000 0.655 224 N N 2.110 120.856 118.700 0.077 0.000 2.727 224 N HA -0.216 4.470 4.740 -0.090 0.000 0.249 224 N C -0.478 175.055 175.510 0.038 0.000 1.048 224 N CA 1.484 54.568 53.050 0.056 0.000 0.714 224 N CB -1.081 37.456 38.487 0.084 0.000 0.959 224 N HN 0.972 nan 8.380 nan 0.000 0.544 225 R N -3.919 116.601 120.500 0.033 0.000 2.858 225 R HA 0.388 4.675 4.340 -0.090 0.000 0.252 225 R C -3.517 172.755 176.300 -0.046 0.000 1.063 225 R CA -1.506 54.588 56.100 -0.009 0.000 0.955 225 R CB 0.504 30.787 30.300 -0.028 0.000 1.259 225 R HN -0.248 nan 8.270 nan 0.000 0.477 226 P HA -0.044 nan 4.420 nan 0.000 0.260 226 P C 0.450 177.577 177.300 -0.289 0.000 1.172 226 P CA -0.133 62.820 63.100 -0.244 0.000 0.760 226 P CB 0.393 31.703 31.700 -0.651 0.000 0.773 227 I N 4.193 124.586 120.570 -0.295 0.000 2.179 227 I HA -0.101 4.015 4.170 -0.090 0.000 0.242 227 I C 0.327 176.061 176.117 -0.638 0.000 1.088 227 I CA 1.631 62.627 61.300 -0.505 0.000 1.357 227 I CB -0.139 37.411 38.000 -0.750 0.000 1.051 227 I HN 0.129 nan 8.210 nan 0.000 0.409 228 F N 2.673 122.571 119.950 -0.087 0.000 2.564 228 F HA 0.429 4.905 4.527 -0.086 0.000 0.361 228 F C -2.307 173.180 175.800 -0.522 0.000 1.161 228 F CA -2.686 55.259 58.000 -0.092 0.000 1.198 228 F CB 0.399 39.449 39.000 0.082 0.000 1.424 228 F HN -0.000 nan 8.300 nan 0.000 0.517 229 P HA 0.180 nan 4.420 nan 0.000 0.241 229 P C 0.463 177.230 177.300 -0.889 0.000 1.780 229 P CA 0.186 62.544 63.100 -1.237 0.000 1.111 229 P CB 0.703 31.738 31.700 -1.108 0.000 1.852 230 G N 3.108 111.568 108.800 -0.565 0.000 2.483 230 G HA2 0.070 3.977 3.960 -0.090 0.000 0.248 230 G HA3 0.070 3.977 3.960 -0.090 0.000 0.248 230 G C 0.877 175.784 174.900 0.010 0.000 1.248 230 G CA -0.432 44.452 45.100 -0.361 0.000 0.838 230 G HN 0.201 nan 8.290 nan 0.000 0.566 231 K N 0.087 120.434 120.400 -0.088 0.000 2.323 231 K HA 0.079 4.345 4.320 -0.090 0.000 0.197 231 K C 0.403 177.047 176.600 0.074 0.000 1.043 231 K CA 0.771 57.077 56.287 0.032 0.000 0.997 231 K CB 0.218 32.761 32.500 0.071 0.000 0.807 231 K HN 0.895 nan 8.250 nan 0.000 0.497 232 H N -5.541 113.596 119.070 0.111 0.000 2.948 232 H HA 0.134 4.636 4.556 -0.089 0.000 0.315 232 H C 0.679 176.073 175.328 0.110 0.000 1.360 232 H CA -0.929 55.182 56.048 0.105 0.000 1.125 232 H CB 0.033 29.854 29.762 0.099 0.000 1.844 232 H HN -0.189 nan 8.280 nan 0.000 0.529 233 Y N 0.641 121.046 120.300 0.173 0.000 1.967 233 Y HA -0.347 4.150 4.550 -0.088 0.000 0.255 233 Y C 1.957 177.887 175.900 0.051 0.000 1.197 233 Y CA 2.842 60.987 58.100 0.076 0.000 1.088 233 Y CB -0.300 38.174 38.460 0.024 0.000 0.917 233 Y HN 0.570 nan 8.280 nan 0.000 0.497 234 L N 0.366 121.764 121.223 0.292 0.000 2.478 234 L HA -0.034 4.252 4.340 -0.090 0.000 0.223 234 L C 1.587 178.516 176.870 0.098 0.000 1.140 234 L CA 1.804 56.733 54.840 0.147 0.000 0.842 234 L CB -0.746 41.421 42.059 0.181 0.000 0.953 234 L HN 0.340 nan 8.230 nan 0.000 0.452 235 D N -1.254 119.161 120.400 0.025 0.000 2.224 235 D HA -0.217 4.369 4.640 -0.090 0.000 0.205 235 D C 2.060 178.407 176.300 0.078 0.000 0.965 235 D CA 0.674 54.645 54.000 -0.049 0.000 0.852 235 D CB 0.262 40.758 40.800 -0.505 0.000 0.947 235 D HN 0.330 nan 8.370 nan 0.000 0.494 236 Q N -0.157 119.622 119.800 -0.036 0.000 2.124 236 Q HA -0.072 4.214 4.340 -0.090 0.000 0.202 236 Q C 1.964 177.952 176.000 -0.019 0.000 0.977 236 Q CA 1.025 56.806 55.803 -0.037 0.000 0.850 236 Q CB -0.483 28.194 28.738 -0.102 0.000 0.901 236 Q HN 0.389 nan 8.270 nan 0.000 0.429 237 L N 0.106 121.304 121.223 -0.042 0.000 2.217 237 L HA 0.006 4.292 4.340 -0.090 0.000 0.211 237 L C 1.194 178.093 176.870 0.047 0.000 1.107 237 L CA 1.573 56.402 54.840 -0.019 0.000 0.783 237 L CB -0.470 41.613 42.059 0.040 0.000 0.919 237 L HN 0.166 nan 8.230 nan 0.000 0.442 238 N N -1.168 117.591 118.700 0.098 0.000 2.244 238 N HA -0.147 4.539 4.740 -0.090 0.000 0.183 238 N C 1.631 177.159 175.510 0.029 0.000 1.016 238 N CA 1.268 54.364 53.050 0.078 0.000 0.866 238 N CB -0.252 38.289 38.487 0.091 0.000 0.980 238 N HN 0.480 nan 8.380 nan 0.000 0.430 239 H N -0.152 118.914 119.070 -0.006 0.000 2.363 239 H HA 0.164 4.666 4.556 -0.090 0.000 0.301 239 H C 1.832 177.139 175.328 -0.034 0.000 1.074 239 H CA 0.989 57.076 56.048 0.065 0.000 1.354 239 H CB -0.007 29.846 29.762 0.151 0.000 1.397 239 H HN 0.145 nan 8.280 nan 0.000 0.516 240 I N -0.083 120.329 120.570 -0.263 0.000 2.163 240 I HA -0.248 3.868 4.170 -0.090 0.000 0.240 240 I C 1.834 177.846 176.117 -0.175 0.000 1.081 240 I CA 1.121 62.003 61.300 -0.696 0.000 1.353 240 I CB -0.218 37.489 38.000 -0.489 0.000 1.054 240 I HN 0.183 nan 8.210 nan 0.000 0.407 241 L N 0.403 121.588 121.223 -0.063 0.000 2.191 241 L HA -0.118 4.168 4.340 -0.090 0.000 0.212 241 L C 2.620 179.471 176.870 -0.031 0.000 1.103 241 L CA 1.242 56.065 54.840 -0.029 0.000 0.769 241 L CB -1.012 41.028 42.059 -0.033 0.000 0.908 241 L HN 0.333 nan 8.230 nan 0.000 0.438 242 G N 0.331 109.121 108.800 -0.018 0.000 2.440 242 G HA2 -0.221 3.686 3.960 -0.090 0.000 0.218 242 G HA3 -0.221 3.686 3.960 -0.090 0.000 0.218 242 G C 1.470 176.363 174.900 -0.011 0.000 1.154 242 G CA 0.594 45.678 45.100 -0.028 0.000 0.767 242 G HN 0.184 nan 8.290 nan 0.000 0.552 243 I N 0.335 120.954 120.570 0.081 0.000 2.585 243 I HA 0.142 4.259 4.170 -0.090 0.000 0.254 243 I C 2.654 178.735 176.117 -0.060 0.000 1.129 243 I CA 0.482 61.811 61.300 0.049 0.000 1.455 243 I CB -0.897 37.278 38.000 0.291 0.000 1.111 243 I HN 0.143 nan 8.210 nan 0.000 0.433 244 L N 0.214 121.458 121.223 0.034 0.000 2.313 244 L HA 0.132 4.419 4.340 -0.090 0.000 0.214 244 L C 1.230 178.074 176.870 -0.043 0.000 1.119 244 L CA 0.679 55.533 54.840 0.024 0.000 0.809 244 L CB -0.545 41.620 42.059 0.177 0.000 0.933 244 L HN 0.466 nan 8.230 nan 0.000 0.449 245 G N -0.697 108.061 108.800 -0.069 0.000 2.660 245 G HA2 -0.209 3.697 3.960 -0.090 0.000 0.247 245 G HA3 -0.209 3.697 3.960 -0.090 0.000 0.247 245 G C -0.463 174.376 174.900 -0.103 0.000 1.328 245 G CA -0.539 44.506 45.100 -0.091 0.000 0.884 245 G HN 0.055 nan 8.290 nan 0.000 0.531 246 S N 1.926 117.584 115.700 -0.070 0.000 2.545 246 S HA 0.570 4.986 4.470 -0.090 0.000 0.275 246 S C -1.879 172.608 174.600 -0.189 0.000 1.299 246 S CA -0.428 57.707 58.200 -0.108 0.000 1.048 246 S CB 1.243 64.458 63.200 0.024 0.000 0.938 246 S HN 0.654 nan 8.310 nan 0.000 0.496 247 P HA 0.124 nan 4.420 nan 0.000 0.268 247 P C -0.139 177.037 177.300 -0.207 0.000 1.204 247 P CA -0.301 62.525 63.100 -0.457 0.000 0.768 247 P CB 0.382 31.534 31.700 -0.913 0.000 0.842 248 S N 1.978 117.613 115.700 -0.108 0.000 2.572 248 S HA -0.041 4.375 4.470 -0.090 0.000 0.267 248 S C 1.146 175.716 174.600 -0.050 0.000 1.361 248 S CA 0.249 58.417 58.200 -0.053 0.000 1.009 248 S CB 0.665 63.863 63.200 -0.003 0.000 0.888 248 S HN 0.589 nan 8.310 nan 0.000 0.553 249 Q N 0.809 120.582 119.800 -0.044 0.000 2.304 249 Q HA 0.017 4.304 4.340 -0.090 0.000 0.204 249 Q C 1.785 177.780 176.000 -0.010 0.000 0.936 249 Q CA 1.013 56.795 55.803 -0.035 0.000 0.878 249 Q CB -0.758 27.950 28.738 -0.050 0.000 0.983 249 Q HN 0.900 nan 8.270 nan 0.000 0.516 250 E N 0.737 120.932 120.200 -0.008 0.000 2.164 250 E HA -0.232 4.065 4.350 -0.090 0.000 0.206 250 E C -0.384 176.228 176.600 0.020 0.000 1.032 250 E CA 1.613 58.016 56.400 0.005 0.000 0.832 250 E CB -0.535 29.169 29.700 0.007 0.000 0.742 250 E HN 0.467 nan 8.360 nan 0.000 0.460 251 D N 0.210 120.631 120.400 0.035 0.000 2.440 251 D HA 0.259 4.845 4.640 -0.090 0.000 0.239 251 D C -0.745 175.600 176.300 0.076 0.000 1.084 251 D CA -0.295 53.738 54.000 0.056 0.000 0.843 251 D CB 1.482 42.328 40.800 0.077 0.000 1.097 251 D HN -0.022 nan 8.370 nan 0.000 0.531 252 L N 2.721 123.984 121.223 0.066 0.000 3.096 252 L HA 0.283 4.569 4.340 -0.090 0.000 0.272 252 L C -0.153 176.771 176.870 0.091 0.000 1.311 252 L CA -0.260 54.631 54.840 0.085 0.000 0.943 252 L CB -0.208 41.882 42.059 0.053 0.000 1.348 252 L HN 0.375 nan 8.230 nan 0.000 0.562 253 N N 0.444 119.205 118.700 0.102 0.000 2.356 253 N HA -0.024 4.662 4.740 -0.090 0.000 0.252 253 N C 0.818 176.417 175.510 0.149 0.000 1.241 253 N CA 0.680 53.771 53.050 0.069 0.000 0.861 253 N CB 0.420 38.960 38.487 0.089 0.000 1.075 253 N HN 0.545 nan 8.380 nan 0.000 0.461 254 C N 1.722 121.089 119.300 0.111 0.000 0.168 254 C HA -0.284 4.122 4.460 -0.090 0.000 0.017 254 C C 0.376 175.458 174.990 0.153 0.000 0.171 254 C CA -0.056 59.075 59.018 0.189 0.000 0.499 254 C CB -1.521 26.422 27.740 0.338 0.000 3.212 254 C HN 0.934 nan 8.230 nan 0.000 1.118 255 I N -0.132 120.542 120.570 0.173 0.000 7.356 255 I HA -0.259 3.857 4.170 -0.090 0.000 0.126 255 I C 0.821 177.015 176.117 0.127 0.000 1.829 255 I CA 1.113 62.501 61.300 0.147 0.000 2.068 255 I CB -1.147 36.929 38.000 0.127 0.000 3.620 255 I HN 0.561 nan 8.210 nan 0.000 0.179 256 I N 0.684 121.356 120.570 0.170 0.000 3.172 256 I HA 0.030 4.147 4.170 -0.090 0.000 0.278 256 I C 1.431 177.599 176.117 0.087 0.000 1.174 256 I CA 0.103 61.454 61.300 0.085 0.000 1.445 256 I CB -0.279 37.722 38.000 0.003 0.000 1.175 256 I HN 0.618 nan 8.210 nan 0.000 0.447 257 N N 4.125 122.929 118.700 0.174 0.000 2.447 257 N HA -0.025 4.661 4.740 -0.090 0.000 0.263 257 N C 0.591 176.133 175.510 0.054 0.000 1.226 257 N CA 0.253 53.383 53.050 0.134 0.000 0.906 257 N CB 1.821 40.443 38.487 0.225 0.000 1.060 257 N HN 0.327 nan 8.380 nan 0.000 0.468 258 L N 1.930 123.170 121.223 0.028 0.000 2.187 258 L HA -0.166 4.120 4.340 -0.090 0.000 0.213 258 L C 2.387 179.223 176.870 -0.056 0.000 1.100 258 L CA 1.404 56.239 54.840 -0.008 0.000 0.765 258 L CB -0.186 41.874 42.059 0.001 0.000 0.904 258 L HN 0.612 nan 8.230 nan 0.000 0.437 259 K N -0.587 119.778 120.400 -0.059 0.000 2.057 259 K HA -0.135 4.131 4.320 -0.090 0.000 0.206 259 K C 2.214 178.458 176.600 -0.593 0.000 1.050 259 K CA 1.279 57.461 56.287 -0.175 0.000 0.935 259 K CB -0.240 32.282 32.500 0.036 0.000 0.715 259 K HN 0.312 nan 8.250 nan 0.000 0.439 260 A N 1.560 124.074 122.820 -0.509 0.000 1.855 260 A HA -0.196 4.071 4.320 -0.090 0.000 0.215 260 A C 2.130 179.553 177.584 -0.269 0.000 1.191 260 A CA 1.636 53.328 52.037 -0.576 0.000 0.613 260 A CB -0.514 18.412 19.000 -0.125 0.000 0.829 260 A HN 0.188 nan 8.150 nan 0.000 0.442 261 R N -0.058 120.365 120.500 -0.127 0.000 2.096 261 R HA -0.164 4.122 4.340 -0.090 0.000 0.240 261 R C 1.921 178.168 176.300 -0.089 0.000 1.139 261 R CA 2.015 58.075 56.100 -0.066 0.000 0.952 261 R CB -0.349 29.933 30.300 -0.031 0.000 0.854 261 R HN 0.536 nan 8.270 nan 0.000 0.436 262 N N -0.620 118.020 118.700 -0.101 0.000 2.223 262 N HA -0.201 4.485 4.740 -0.090 0.000 0.185 262 N C 1.427 176.903 175.510 -0.058 0.000 1.016 262 N CA 1.221 54.227 53.050 -0.072 0.000 0.863 262 N CB -0.378 38.080 38.487 -0.049 0.000 0.983 262 N HN 0.326 nan 8.380 nan 0.000 0.429 263 Y N 1.706 121.863 120.300 -0.238 0.000 2.163 263 Y HA -0.041 4.455 4.550 -0.090 0.000 0.288 263 Y C 2.156 178.007 175.900 -0.082 0.000 1.136 263 Y CA 1.267 59.270 58.100 -0.162 0.000 1.147 263 Y CB -0.560 37.737 38.460 -0.271 0.000 0.987 263 Y HN -0.051 nan 8.280 nan 0.000 0.509 264 L N -0.732 120.328 121.223 -0.272 0.000 2.046 264 L HA -0.214 4.072 4.340 -0.090 0.000 0.208 264 L C 2.256 178.977 176.870 -0.248 0.000 1.077 264 L CA 0.872 55.526 54.840 -0.310 0.000 0.747 264 L CB -0.683 41.292 42.059 -0.139 0.000 0.896 264 L HN 0.247 nan 8.230 nan 0.000 0.432 265 L N -0.070 121.053 121.223 -0.166 0.000 2.456 265 L HA -0.118 4.168 4.340 -0.090 0.000 0.224 265 L C 2.424 179.222 176.870 -0.120 0.000 1.148 265 L CA 1.536 56.302 54.840 -0.123 0.000 0.825 265 L CB -0.508 41.501 42.059 -0.084 0.000 0.937 265 L HN 0.311 nan 8.230 nan 0.000 0.450 266 S N -2.375 113.234 115.700 -0.152 0.000 2.577 266 S HA 0.233 4.649 4.470 -0.090 0.000 0.219 266 S C 0.521 175.038 174.600 -0.139 0.000 0.962 266 S CA -0.438 57.695 58.200 -0.111 0.000 0.921 266 S CB -0.312 62.855 63.200 -0.055 0.000 0.789 266 S HN 0.178 nan 8.310 nan 0.000 0.497 267 L N 1.849 122.953 121.223 -0.199 0.000 2.360 267 L HA 0.551 4.837 4.340 -0.090 0.000 0.271 267 L C -2.248 174.563 176.870 -0.097 0.000 1.057 267 L CA -2.386 52.349 54.840 -0.174 0.000 0.803 267 L CB 0.479 42.392 42.059 -0.245 0.000 1.207 267 L HN 0.038 nan 8.230 nan 0.000 0.445 268 P HA 0.057 nan 4.420 nan 0.000 0.272 268 P C -0.719 176.589 177.300 0.013 0.000 1.230 268 P CA -0.330 62.757 63.100 -0.022 0.000 0.788 268 P CB 0.295 31.980 31.700 -0.025 0.000 0.949 269 H N 2.034 121.057 119.070 -0.078 0.000 2.964 269 H HA 0.108 4.610 4.556 -0.090 0.000 0.328 269 H C -0.168 175.113 175.328 -0.078 0.000 1.030 269 H CA 0.041 56.040 56.048 -0.081 0.000 1.445 269 H CB 0.471 30.193 29.762 -0.067 0.000 1.449 269 H HN 0.200 nan 8.280 nan 0.000 0.581 270 K N 5.091 125.371 120.400 -0.200 0.000 2.507 270 K HA 0.193 4.459 4.320 -0.090 0.000 0.251 270 K C -1.063 175.332 176.600 -0.342 0.000 0.943 270 K CA -0.894 55.223 56.287 -0.284 0.000 0.794 270 K CB 1.056 33.468 32.500 -0.147 0.000 1.188 270 K HN 0.666 nan 8.250 nan 0.000 0.428 271 N N 2.897 121.369 118.700 -0.380 0.000 2.503 271 N HA 0.040 4.726 4.740 -0.090 0.000 0.267 271 N C -0.645 174.761 175.510 -0.174 0.000 1.214 271 N CA -0.149 52.742 53.050 -0.265 0.000 0.959 271 N CB 1.263 39.605 38.487 -0.242 0.000 1.142 271 N HN 0.506 nan 8.380 nan 0.000 0.455 272 K N 1.131 121.445 120.400 -0.143 0.000 2.416 272 K HA 0.084 4.350 4.320 -0.090 0.000 0.283 272 K C -0.727 175.747 176.600 -0.210 0.000 1.037 272 K CA -0.293 55.893 56.287 -0.168 0.000 0.995 272 K CB 0.411 32.818 32.500 -0.155 0.000 0.938 272 K HN 0.183 nan 8.250 nan 0.000 0.475 273 V N 8.548 128.313 119.914 -0.248 0.000 2.415 273 V HA 0.118 4.185 4.120 -0.090 0.000 0.267 273 V C -1.752 174.113 176.094 -0.382 0.000 1.042 273 V CA -1.517 60.631 62.300 -0.254 0.000 1.000 273 V CB 0.480 32.175 31.823 -0.214 0.000 1.015 273 V HN 0.879 nan 8.190 nan 0.000 0.478 274 P HA -0.041 nan 4.420 nan 0.000 0.264 274 P C 0.475 177.657 177.300 -0.197 0.000 1.193 274 P CA 0.164 63.107 63.100 -0.261 0.000 0.763 274 P CB 0.613 32.247 31.700 -0.111 0.000 0.810 275 W N 2.858 124.185 121.300 0.046 0.000 2.317 275 W HA -0.261 4.349 4.660 -0.083 0.000 0.318 275 W C 2.433 179.013 176.519 0.102 0.000 1.227 275 W CA 1.307 58.714 57.345 0.104 0.000 1.269 275 W CB -1.104 28.441 29.460 0.141 0.000 1.155 275 W HN 0.433 nan 8.180 nan 0.000 0.484 276 N N 1.262 120.138 118.700 0.293 0.000 2.272 276 N HA -0.214 4.472 4.740 -0.090 0.000 0.185 276 N C 1.695 177.263 175.510 0.096 0.000 1.014 276 N CA 1.656 54.821 53.050 0.191 0.000 0.870 276 N CB -0.925 37.639 38.487 0.129 0.000 0.975 276 N HN 0.311 nan 8.380 nan 0.000 0.433 277 R N 0.492 121.009 120.500 0.027 0.000 2.090 277 R HA 0.140 4.426 4.340 -0.090 0.000 0.228 277 R C 2.308 178.547 176.300 -0.102 0.000 1.110 277 R CA 0.574 56.651 56.100 -0.038 0.000 0.973 277 R CB 0.003 30.261 30.300 -0.070 0.000 0.869 277 R HN 0.216 nan 8.270 nan 0.000 0.440 278 L N -0.673 120.437 121.223 -0.188 0.000 2.179 278 L HA 0.052 4.338 4.340 -0.090 0.000 0.208 278 L C 0.043 176.542 176.870 -0.618 0.000 1.096 278 L CA 0.532 55.088 54.840 -0.475 0.000 0.779 278 L CB 0.178 41.809 42.059 -0.713 0.000 0.922 278 L HN 0.041 nan 8.230 nan 0.000 0.443 279 F N -0.902 119.093 119.950 0.075 0.000 2.564 279 F HA 0.343 4.821 4.527 -0.081 0.000 0.361 279 F C -1.796 174.032 175.800 0.046 0.000 1.161 279 F CA -2.366 55.665 58.000 0.052 0.000 1.198 279 F CB 0.306 39.331 39.000 0.042 0.000 1.424 279 F HN -0.251 nan 8.300 nan 0.000 0.517 280 P HA -0.155 nan 4.420 nan 0.000 0.210 280 P C -0.343 177.019 177.300 0.103 0.000 1.185 280 P CA 1.460 64.616 63.100 0.094 0.000 0.924 280 P CB 0.038 31.772 31.700 0.055 0.000 0.786 281 N N -0.180 118.583 118.700 0.105 0.000 2.602 281 N HA 0.487 5.173 4.740 -0.090 0.000 0.238 281 N C -0.894 174.675 175.510 0.098 0.000 1.084 281 N CA -0.439 52.665 53.050 0.090 0.000 0.952 281 N CB 0.367 38.901 38.487 0.079 0.000 1.244 281 N HN 0.073 nan 8.380 nan 0.000 0.512 282 A N 0.843 123.710 122.820 0.078 0.000 2.577 282 A HA 0.372 4.638 4.320 -0.090 0.000 0.297 282 A C -1.332 176.256 177.584 0.006 0.000 1.060 282 A CA -0.961 51.095 52.037 0.032 0.000 0.697 282 A CB 1.090 20.095 19.000 0.010 0.000 1.281 282 A HN 0.487 nan 8.150 nan 0.000 0.402 283 D N 1.573 121.963 120.400 -0.017 0.000 2.525 283 D HA 0.112 4.698 4.640 -0.090 0.000 0.235 283 D C 1.692 177.958 176.300 -0.056 0.000 1.137 283 D CA 1.176 55.170 54.000 -0.009 0.000 0.868 283 D CB 0.983 41.807 40.800 0.040 0.000 1.180 283 D HN 0.617 nan 8.370 nan 0.000 0.465 284 S N 3.735 119.433 115.700 -0.003 0.000 2.383 284 S HA -0.173 4.243 4.470 -0.090 0.000 0.227 284 S C 1.610 176.202 174.600 -0.014 0.000 1.026 284 S CA 0.803 59.006 58.200 0.005 0.000 0.981 284 S CB -0.143 63.080 63.200 0.038 0.000 0.818 284 S HN 0.548 nan 8.310 nan 0.000 0.472 285 K N 1.748 122.156 120.400 0.014 0.000 2.057 285 K HA 0.056 4.322 4.320 -0.090 0.000 0.207 285 K C 2.580 179.109 176.600 -0.117 0.000 1.049 285 K CA 1.200 57.543 56.287 0.093 0.000 0.931 285 K CB -0.589 32.052 32.500 0.235 0.000 0.714 285 K HN 0.499 nan 8.250 nan 0.000 0.440 286 A N 1.291 123.756 122.820 -0.591 0.000 1.902 286 A HA -0.161 4.105 4.320 -0.090 0.000 0.217 286 A C 2.074 179.306 177.584 -0.586 0.000 1.181 286 A CA 1.281 52.652 52.037 -1.110 0.000 0.623 286 A CB -0.497 17.750 19.000 -1.254 0.000 0.818 286 A HN 0.118 nan 8.150 nan 0.000 0.443 287 L N -0.028 120.972 121.223 -0.372 0.000 2.083 287 L HA -0.158 4.128 4.340 -0.090 0.000 0.209 287 L C 2.034 178.738 176.870 -0.276 0.000 1.083 287 L CA 2.315 56.975 54.840 -0.301 0.000 0.752 287 L CB -0.696 41.323 42.059 -0.067 0.000 0.899 287 L HN 0.547 nan 8.230 nan 0.000 0.433 288 D N -1.333 118.992 120.400 -0.126 0.000 2.144 288 D HA -0.188 4.398 4.640 -0.090 0.000 0.200 288 D C 2.295 178.490 176.300 -0.175 0.000 0.978 288 D CA 0.712 54.701 54.000 -0.019 0.000 0.833 288 D CB 0.069 40.972 40.800 0.171 0.000 0.961 288 D HN 0.216 nan 8.370 nan 0.000 0.470 289 L N 0.401 121.352 121.223 -0.452 0.000 2.027 289 L HA -0.075 4.211 4.340 -0.090 0.000 0.206 289 L C 2.352 178.952 176.870 -0.450 0.000 1.074 289 L CA 0.953 55.372 54.840 -0.702 0.000 0.745 289 L CB -0.580 41.005 42.059 -0.791 0.000 0.898 289 L HN 0.273 nan 8.230 nan 0.000 0.433 290 L N 0.166 121.082 121.223 -0.512 0.000 2.051 290 L HA -0.345 3.941 4.340 -0.090 0.000 0.214 290 L C 2.164 178.657 176.870 -0.627 0.000 1.076 290 L CA 2.356 56.820 54.840 -0.627 0.000 0.758 290 L CB -0.314 41.237 42.059 -0.846 0.000 0.890 290 L HN 0.401 nan 8.230 nan 0.000 0.433 291 D N -0.306 119.766 120.400 -0.547 0.000 2.084 291 D HA -0.244 4.342 4.640 -0.090 0.000 0.194 291 D C 2.138 178.445 176.300 0.012 0.000 0.990 291 D CA 1.713 55.637 54.000 -0.126 0.000 0.826 291 D CB 0.033 40.926 40.800 0.156 0.000 0.971 291 D HN 0.243 nan 8.370 nan 0.000 0.453 292 K N -0.695 119.678 120.400 -0.046 0.000 2.209 292 K HA -0.054 4.213 4.320 -0.090 0.000 0.204 292 K C 2.205 178.800 176.600 -0.008 0.000 1.048 292 K CA 0.890 57.182 56.287 0.007 0.000 0.940 292 K CB -0.064 32.431 32.500 -0.009 0.000 0.729 292 K HN 0.321 nan 8.250 nan 0.000 0.451 293 M N 0.186 119.721 119.600 -0.109 0.000 2.288 293 M HA -0.033 4.393 4.480 -0.090 0.000 0.266 293 M C 0.895 177.123 176.300 -0.120 0.000 1.072 293 M CA 1.087 56.319 55.300 -0.112 0.000 1.132 293 M CB 0.234 32.711 32.600 -0.205 0.000 1.386 293 M HN 0.044 nan 8.290 nan 0.000 0.432 294 L N 1.373 122.493 121.223 -0.172 0.000 3.084 294 L HA 0.176 4.462 4.340 -0.090 0.000 0.238 294 L C 0.525 177.595 176.870 0.334 0.000 1.327 294 L CA -0.540 54.148 54.840 -0.253 0.000 1.094 294 L CB -0.572 41.272 42.059 -0.359 0.000 1.477 294 L HN 0.166 nan 8.230 nan 0.000 0.514 295 T N -4.105 110.685 114.554 0.393 0.000 2.806 295 T HA 0.157 4.453 4.350 -0.090 0.000 0.290 295 T C 0.977 175.974 174.700 0.495 0.000 0.966 295 T CA -0.504 61.848 62.100 0.421 0.000 1.060 295 T CB 1.388 70.422 68.868 0.277 0.000 0.927 295 T HN 0.168 nan 8.240 nan 0.000 0.485 296 F N 3.634 123.767 119.950 0.305 0.000 2.032 296 F HA -0.155 4.318 4.527 -0.090 0.000 0.297 296 F C 1.364 177.199 175.800 0.058 0.000 1.125 296 F CA 1.791 59.874 58.000 0.138 0.000 1.202 296 F CB -0.366 38.686 39.000 0.086 0.000 0.958 296 F HN 0.681 nan 8.300 nan 0.000 0.491 297 N N 2.136 120.918 118.700 0.137 0.000 2.434 297 N HA -0.023 4.664 4.740 -0.090 0.000 0.268 297 N C -1.767 173.720 175.510 -0.037 0.000 1.256 297 N CA -1.042 52.031 53.050 0.039 0.000 0.914 297 N CB 0.806 39.424 38.487 0.218 0.000 1.088 297 N HN 0.129 nan 8.380 nan 0.000 0.478 298 P HA -0.109 nan 4.420 nan 0.000 0.222 298 P C 0.302 177.480 177.300 -0.204 0.000 1.147 298 P CA 1.381 64.344 63.100 -0.227 0.000 0.790 298 P CB 0.174 31.658 31.700 -0.360 0.000 0.780 299 H N -0.004 119.086 119.070 0.033 0.000 2.436 299 H HA 0.064 4.567 4.556 -0.089 0.000 0.294 299 H C 2.014 177.382 175.328 0.065 0.000 1.048 299 H CA 0.999 57.076 56.048 0.048 0.000 1.353 299 H CB -0.087 29.701 29.762 0.044 0.000 1.414 299 H HN 0.073 nan 8.280 nan 0.000 0.536 300 K N 0.933 121.439 120.400 0.177 0.000 2.305 300 K HA 0.025 4.292 4.320 -0.090 0.000 0.199 300 K C 0.904 177.582 176.600 0.129 0.000 1.047 300 K CA -0.049 56.327 56.287 0.149 0.000 0.976 300 K CB 0.173 32.767 32.500 0.156 0.000 0.765 300 K HN 0.178 nan 8.250 nan 0.000 0.474 301 R N 1.954 122.527 120.500 0.123 0.000 2.638 301 R HA 0.010 4.296 4.340 -0.090 0.000 0.268 301 R C 0.178 176.540 176.300 0.102 0.000 1.006 301 R CA 0.029 56.204 56.100 0.125 0.000 1.088 301 R CB 0.159 30.540 30.300 0.135 0.000 0.950 301 R HN 0.088 nan 8.270 nan 0.000 0.419 302 I N 3.200 123.822 120.570 0.087 0.000 2.754 302 I HA -0.008 4.108 4.170 -0.090 0.000 0.285 302 I C 0.092 176.254 176.117 0.075 0.000 1.166 302 I CA 0.233 61.575 61.300 0.071 0.000 1.417 302 I CB 0.554 38.578 38.000 0.041 0.000 1.382 302 I HN 0.706 nan 8.210 nan 0.000 0.588 303 E N 4.859 125.107 120.200 0.080 0.000 2.254 303 E HA 0.148 4.445 4.350 -0.090 0.000 0.261 303 E C 1.094 177.742 176.600 0.081 0.000 1.051 303 E CA -0.568 55.892 56.400 0.098 0.000 0.902 303 E CB 1.530 31.292 29.700 0.103 0.000 1.168 303 E HN 0.578 nan 8.360 nan 0.000 0.423 304 V N -0.812 119.158 119.914 0.094 0.000 2.252 304 V HA -0.280 3.786 4.120 -0.090 0.000 0.249 304 V C 1.939 178.065 176.094 0.052 0.000 1.056 304 V CA 1.715 64.039 62.300 0.041 0.000 1.022 304 V CB -0.591 31.227 31.823 -0.009 0.000 0.641 304 V HN 0.604 nan 8.190 nan 0.000 0.445 305 E N 0.186 120.434 120.200 0.079 0.000 2.077 305 E HA -0.260 4.036 4.350 -0.090 0.000 0.193 305 E C 2.352 178.991 176.600 0.065 0.000 0.989 305 E CA 1.973 58.433 56.400 0.100 0.000 0.800 305 E CB -0.320 29.449 29.700 0.115 0.000 0.746 305 E HN 0.836 nan 8.360 nan 0.000 0.452 306 Q N -0.151 119.682 119.800 0.054 0.000 2.096 306 Q HA -0.163 4.123 4.340 -0.090 0.000 0.204 306 Q C 1.982 177.992 176.000 0.017 0.000 0.982 306 Q CA 1.767 57.590 55.803 0.034 0.000 0.850 306 Q CB -0.109 28.662 28.738 0.055 0.000 0.901 306 Q HN 0.241 nan 8.270 nan 0.000 0.422 307 A N 0.463 123.299 122.820 0.026 0.000 1.898 307 A HA -0.141 4.125 4.320 -0.090 0.000 0.216 307 A C 2.005 179.607 177.584 0.030 0.000 1.181 307 A CA 1.066 53.115 52.037 0.020 0.000 0.620 307 A CB -0.646 18.353 19.000 -0.001 0.000 0.819 307 A HN 0.458 nan 8.150 nan 0.000 0.442 308 L N -0.895 120.342 121.223 0.023 0.000 2.191 308 L HA -0.160 4.126 4.340 -0.090 0.000 0.212 308 L C 2.709 179.377 176.870 -0.338 0.000 1.103 308 L CA 0.918 55.792 54.840 0.057 0.000 0.769 308 L CB -0.275 41.922 42.059 0.230 0.000 0.908 308 L HN 0.437 nan 8.230 nan 0.000 0.438 309 A N -2.291 120.200 122.820 -0.548 0.000 2.238 309 A HA -0.061 4.205 4.320 -0.090 0.000 0.208 309 A C 0.941 178.315 177.584 -0.349 0.000 1.177 309 A CA -0.098 51.385 52.037 -0.924 0.000 0.804 309 A CB -0.674 17.978 19.000 -0.580 0.000 0.823 309 A HN 0.324 nan 8.150 nan 0.000 0.482 310 H N 0.409 119.354 119.070 -0.208 0.000 2.790 310 H HA 0.086 4.588 4.556 -0.090 0.000 0.358 310 H C -1.728 173.579 175.328 -0.035 0.000 1.103 310 H CA -1.071 54.934 56.048 -0.071 0.000 1.426 310 H CB 1.151 30.913 29.762 -0.001 0.000 1.424 310 H HN 0.005 nan 8.280 nan 0.000 0.599 311 P HA -0.202 nan 4.420 nan 0.000 0.217 311 P C 1.126 178.458 177.300 0.055 0.000 1.148 311 P CA 1.192 64.199 63.100 -0.154 0.000 0.828 311 P CB -0.193 31.361 31.700 -0.244 0.000 0.783 312 Y N 0.213 120.590 120.300 0.128 0.000 2.274 312 Y HA -0.109 4.382 4.550 -0.098 0.000 0.290 312 Y C 1.535 177.503 175.900 0.113 0.000 1.145 312 Y CA 1.359 59.551 58.100 0.152 0.000 1.203 312 Y CB -0.797 37.793 38.460 0.216 0.000 0.984 312 Y HN -0.127 nan 8.280 nan 0.000 0.533 313 L N 0.184 121.431 121.223 0.040 0.000 2.700 313 L HA 0.108 4.394 4.340 -0.090 0.000 0.234 313 L C 1.922 178.787 176.870 -0.008 0.000 1.156 313 L CA 0.235 55.056 54.840 -0.031 0.000 0.946 313 L CB -0.281 41.848 42.059 0.116 0.000 1.216 313 L HN 0.182 nan 8.230 nan 0.000 0.493 314 E N 0.903 121.087 120.200 -0.027 0.000 2.209 314 E HA -0.255 4.041 4.350 -0.090 0.000 0.196 314 E C 1.684 178.229 176.600 -0.091 0.000 0.993 314 E CA 1.189 57.584 56.400 -0.008 0.000 0.819 314 E CB 0.199 29.886 29.700 -0.022 0.000 0.745 314 E HN 0.609 nan 8.360 nan 0.000 0.477 315 Q N -1.192 118.475 119.800 -0.221 0.000 2.291 315 Q HA -0.158 4.128 4.340 -0.090 0.000 0.205 315 Q C 1.020 176.654 176.000 -0.609 0.000 0.970 315 Q CA 1.173 56.718 55.803 -0.429 0.000 0.876 315 Q CB 0.071 28.451 28.738 -0.596 0.000 0.935 315 Q HN 0.455 nan 8.270 nan 0.000 0.455 316 Y N -2.104 117.998 120.300 -0.330 0.000 2.535 316 Y HA 0.064 4.566 4.550 -0.080 0.000 0.264 316 Y C 0.408 176.045 175.900 -0.439 0.000 1.087 316 Y CA -0.915 56.841 58.100 -0.573 0.000 1.285 316 Y CB 0.142 37.854 38.460 -1.245 0.000 1.200 316 Y HN 0.031 nan 8.280 nan 0.000 0.514 317 Y N 3.026 123.209 120.300 -0.196 0.000 2.810 317 Y HA 0.158 4.652 4.550 -0.093 0.000 0.332 317 Y C -0.305 175.613 175.900 0.030 0.000 1.243 317 Y CA 0.095 58.197 58.100 0.004 0.000 1.537 317 Y CB 0.142 38.624 38.460 0.037 0.000 1.265 317 Y HN 0.158 nan 8.280 nan 0.000 0.572 318 D N 7.752 127.890 120.400 -0.438 0.000 2.349 318 D HA 0.176 4.763 4.640 -0.090 0.000 0.224 318 D C -2.462 173.655 176.300 -0.304 0.000 1.323 318 D CA -1.318 52.440 54.000 -0.404 0.000 0.917 318 D CB 1.174 41.898 40.800 -0.126 0.000 1.524 318 D HN 0.231 nan 8.370 nan 0.000 0.505 319 P HA -0.190 nan 4.420 nan 0.000 0.216 319 P C 1.397 178.675 177.300 -0.035 0.000 1.154 319 P CA 1.714 64.728 63.100 -0.143 0.000 0.865 319 P CB 0.182 31.815 31.700 -0.112 0.000 0.789 320 S N -2.034 113.633 115.700 -0.055 0.000 2.507 320 S HA -0.118 4.298 4.470 -0.090 0.000 0.235 320 S C 1.400 176.004 174.600 0.006 0.000 0.988 320 S CA 1.211 59.402 58.200 -0.015 0.000 0.944 320 S CB -0.792 62.394 63.200 -0.023 0.000 0.762 320 S HN 0.049 nan 8.310 nan 0.000 0.526 321 D N 1.316 121.723 120.400 0.012 0.000 2.501 321 D HA 0.211 4.797 4.640 -0.090 0.000 0.226 321 D C -0.512 175.836 176.300 0.080 0.000 1.198 321 D CA -0.135 53.890 54.000 0.042 0.000 0.830 321 D CB 0.100 40.932 40.800 0.052 0.000 1.014 321 D HN 0.504 nan 8.370 nan 0.000 0.496 322 E N 1.632 121.887 120.200 0.091 0.000 3.374 322 E HA 0.204 4.500 4.350 -0.090 0.000 0.223 322 E C -2.375 174.319 176.600 0.158 0.000 1.210 322 E CA -1.704 54.779 56.400 0.139 0.000 0.987 322 E CB 1.350 31.148 29.700 0.163 0.000 1.322 322 E HN 0.229 nan 8.360 nan 0.000 0.404 323 P HA -0.037 nan 4.420 nan 0.000 0.267 323 P C -0.065 177.418 177.300 0.306 0.000 1.201 323 P CA 0.383 63.608 63.100 0.209 0.000 0.775 323 P CB 0.822 32.626 31.700 0.174 0.000 0.854 324 I N -1.836 118.845 120.570 0.185 0.000 3.023 324 I HA 0.770 4.887 4.170 -0.090 0.000 0.312 324 I C -0.242 175.795 176.117 -0.133 0.000 1.056 324 I CA -1.862 59.444 61.300 0.010 0.000 1.033 324 I CB 1.899 39.880 38.000 -0.031 0.000 1.233 324 I HN 0.248 nan 8.210 nan 0.000 0.462 325 A N 1.868 124.357 122.820 -0.550 0.000 2.425 325 A HA 0.220 4.486 4.320 -0.090 0.000 0.249 325 A C 0.840 178.335 177.584 -0.148 0.000 1.084 325 A CA -0.140 51.573 52.037 -0.541 0.000 0.781 325 A CB 0.171 18.758 19.000 -0.688 0.000 1.019 325 A HN 0.931 nan 8.150 nan 0.000 0.490 326 E N 0.579 120.765 120.200 -0.025 0.000 2.110 326 E HA 0.076 4.372 4.350 -0.090 0.000 0.193 326 E C 0.617 177.216 176.600 -0.002 0.000 0.988 326 E CA 1.385 57.793 56.400 0.013 0.000 0.804 326 E CB 0.062 29.792 29.700 0.050 0.000 0.745 326 E HN 0.789 nan 8.360 nan 0.000 0.458 327 A N 0.941 123.760 122.820 -0.001 0.000 2.520 327 A HA 0.437 4.703 4.320 -0.090 0.000 0.298 327 A C -2.628 174.969 177.584 0.021 0.000 1.051 327 A CA -1.431 50.608 52.037 0.003 0.000 0.690 327 A CB 0.936 19.938 19.000 0.003 0.000 1.281 327 A HN -0.100 nan 8.150 nan 0.000 0.402 328 P HA 0.238 nan 4.420 nan 0.000 0.269 328 P C -0.775 176.580 177.300 0.091 0.000 1.215 328 P CA 0.107 63.243 63.100 0.059 0.000 0.780 328 P CB 0.385 32.106 31.700 0.035 0.000 0.898 329 F N 2.162 122.114 119.950 0.004 0.000 2.396 329 F HA 0.362 4.837 4.527 -0.087 0.000 0.343 329 F C 0.769 176.529 175.800 -0.067 0.000 1.104 329 F CA -0.157 57.815 58.000 -0.048 0.000 1.161 329 F CB 1.159 40.127 39.000 -0.052 0.000 1.146 329 F HN 0.159 nan 8.300 nan 0.000 0.522 330 K N 5.384 125.524 120.400 -0.433 0.000 2.413 330 K HA 0.379 4.645 4.320 -0.090 0.000 0.257 330 K C -2.025 174.457 176.600 -0.198 0.000 0.946 330 K CA -0.249 55.919 56.287 -0.199 0.000 0.823 330 K CB 0.470 32.860 32.500 -0.183 0.000 1.109 330 K HN 0.402 nan 8.250 nan 0.000 0.427 331 F N 3.496 123.462 119.950 0.026 0.000 2.310 331 F HA 0.230 4.702 4.527 -0.090 0.000 0.365 331 F C -0.208 175.600 175.800 0.013 0.000 1.080 331 F CA -1.416 56.621 58.000 0.061 0.000 1.187 331 F CB 0.886 39.973 39.000 0.145 0.000 1.465 331 F HN 0.671 nan 8.300 nan 0.000 0.496 332 D N 3.771 124.308 120.400 0.228 0.000 2.994 332 D HA 0.118 4.705 4.640 -0.090 0.000 0.240 332 D C 0.876 177.230 176.300 0.091 0.000 1.195 332 D CA 0.241 54.308 54.000 0.112 0.000 0.957 332 D CB 0.071 40.905 40.800 0.056 0.000 1.105 332 D HN 0.541 nan 8.370 nan 0.000 0.477 333 M N -1.685 117.951 119.600 0.059 0.000 2.198 333 M HA 0.403 4.829 4.480 -0.090 0.000 0.326 333 M C -0.347 175.912 176.300 -0.069 0.000 0.924 333 M CA -0.310 54.980 55.300 -0.016 0.000 1.118 333 M CB 0.351 32.913 32.600 -0.062 0.000 1.947 333 M HN -0.214 nan 8.290 nan 0.000 0.662 334 E N 1.280 121.433 120.200 -0.078 0.000 7.817 334 E HA -0.178 4.118 4.350 -0.090 0.000 0.465 334 E C -0.103 176.427 176.600 -0.116 0.000 0.577 334 E CA 0.393 56.745 56.400 -0.080 0.000 1.011 334 E CB -0.382 29.291 29.700 -0.046 0.000 0.978 334 E HN 0.461 nan 8.360 nan 0.000 0.274 335 L N 2.157 123.321 121.223 -0.098 0.000 1.925 335 L HA -0.238 4.048 4.340 -0.090 0.000 0.232 335 L C 1.665 178.492 176.870 -0.072 0.000 1.089 335 L CA 2.533 57.322 54.840 -0.086 0.000 0.806 335 L CB -1.074 40.974 42.059 -0.019 0.000 0.899 335 L HN 0.615 nan 8.230 nan 0.000 0.435 336 D N -0.384 119.992 120.400 -0.040 0.000 2.128 336 D HA -0.119 4.467 4.640 -0.090 0.000 0.213 336 D C 0.726 177.008 176.300 -0.030 0.000 0.983 336 D CA 1.064 55.046 54.000 -0.031 0.000 0.889 336 D CB -0.515 40.276 40.800 -0.016 0.000 1.018 336 D HN 0.476 nan 8.370 nan 0.000 0.448 337 D N 1.089 121.475 120.400 -0.024 0.000 3.304 337 D HA -0.117 4.469 4.640 -0.090 0.000 0.241 337 D C -0.676 175.612 176.300 -0.021 0.000 1.310 337 D CA 0.907 54.896 54.000 -0.019 0.000 0.884 337 D CB -0.166 40.624 40.800 -0.017 0.000 1.167 337 D HN 0.166 nan 8.370 nan 0.000 0.598 338 L N 3.950 125.164 121.223 -0.014 0.000 4.880 338 L HA 0.047 4.333 4.340 -0.090 0.000 0.251 338 L C -2.523 174.346 176.870 -0.001 0.000 1.109 338 L CA -0.921 53.913 54.840 -0.009 0.000 1.220 338 L CB 1.413 43.462 42.059 -0.016 0.000 1.906 338 L HN 0.238 nan 8.230 nan 0.000 0.592 339 P HA 0.022 nan 4.420 nan 0.000 0.270 339 P C 0.360 177.671 177.300 0.018 0.000 1.227 339 P CA -0.283 62.822 63.100 0.008 0.000 0.788 339 P CB 0.658 32.359 31.700 0.002 0.000 0.926 340 K N 1.724 122.141 120.400 0.027 0.000 2.147 340 K HA -0.194 4.072 4.320 -0.090 0.000 0.205 340 K C 1.166 177.793 176.600 0.044 0.000 1.049 340 K CA 1.881 58.197 56.287 0.049 0.000 0.936 340 K CB -0.221 32.312 32.500 0.055 0.000 0.722 340 K HN 0.279 nan 8.250 nan 0.000 0.446 341 E N 1.112 121.319 120.200 0.012 0.000 2.031 341 E HA -0.150 4.146 4.350 -0.090 0.000 0.193 341 E C 2.034 178.626 176.600 -0.013 0.000 0.994 341 E CA 1.611 58.002 56.400 -0.016 0.000 0.800 341 E CB -0.151 29.531 29.700 -0.030 0.000 0.752 341 E HN 0.327 nan 8.360 nan 0.000 0.447 342 K N 0.433 120.833 120.400 -0.000 0.000 2.148 342 K HA -0.090 4.176 4.320 -0.090 0.000 0.204 342 K C 1.988 178.608 176.600 0.033 0.000 1.050 342 K CA 0.759 57.050 56.287 0.008 0.000 0.942 342 K CB -0.088 32.417 32.500 0.008 0.000 0.724 342 K HN 0.081 nan 8.250 nan 0.000 0.446 343 L N 0.962 122.213 121.223 0.047 0.000 2.046 343 L HA -0.204 4.082 4.340 -0.090 0.000 0.208 343 L C 2.657 179.600 176.870 0.121 0.000 1.077 343 L CA 1.519 56.405 54.840 0.076 0.000 0.747 343 L CB -0.448 41.655 42.059 0.072 0.000 0.896 343 L HN 0.250 nan 8.230 nan 0.000 0.432 344 K N 0.465 120.937 120.400 0.120 0.000 2.103 344 K HA -0.212 4.055 4.320 -0.090 0.000 0.207 344 K C 1.877 178.509 176.600 0.054 0.000 1.048 344 K CA 1.543 57.893 56.287 0.104 0.000 0.930 344 K CB 0.053 32.478 32.500 -0.125 0.000 0.716 344 K HN 0.374 nan 8.250 nan 0.000 0.444 345 E N 0.582 120.796 120.200 0.024 0.000 2.072 345 E HA -0.177 4.119 4.350 -0.090 0.000 0.191 345 E C 2.124 178.810 176.600 0.142 0.000 0.985 345 E CA 1.242 57.671 56.400 0.048 0.000 0.801 345 E CB -0.111 29.593 29.700 0.006 0.000 0.750 345 E HN 0.305 nan 8.360 nan 0.000 0.452 346 L N 0.806 122.096 121.223 0.113 0.000 2.046 346 L HA -0.184 4.103 4.340 -0.090 0.000 0.208 346 L C 2.491 179.444 176.870 0.139 0.000 1.077 346 L CA 0.934 55.843 54.840 0.115 0.000 0.747 346 L CB -0.434 41.684 42.059 0.098 0.000 0.896 346 L HN 0.150 nan 8.230 nan 0.000 0.432 347 I N -0.966 119.705 120.570 0.168 0.000 2.179 347 I HA -0.324 3.792 4.170 -0.090 0.000 0.242 347 I C 2.518 178.752 176.117 0.194 0.000 1.088 347 I CA 1.394 62.805 61.300 0.184 0.000 1.357 347 I CB -0.339 37.813 38.000 0.253 0.000 1.051 347 I HN 0.122 nan 8.210 nan 0.000 0.409 348 F N 1.861 121.845 119.950 0.056 0.000 2.069 348 F HA -0.296 4.178 4.527 -0.089 0.000 0.298 348 F C 2.624 178.443 175.800 0.031 0.000 1.113 348 F CA 2.308 60.325 58.000 0.028 0.000 1.214 348 F CB -0.337 38.649 39.000 -0.022 0.000 0.978 348 F HN 0.095 nan 8.300 nan 0.000 0.474 349 E N -0.129 120.153 120.200 0.136 0.000 2.051 349 E HA -0.301 3.996 4.350 -0.090 0.000 0.192 349 E C 2.149 178.726 176.600 -0.038 0.000 0.991 349 E CA 1.486 57.900 56.400 0.022 0.000 0.799 349 E CB -0.323 29.427 29.700 0.083 0.000 0.748 349 E HN 0.439 nan 8.360 nan 0.000 0.449 350 E N -0.050 120.159 120.200 0.016 0.000 2.118 350 E HA -0.161 4.135 4.350 -0.090 0.000 0.195 350 E C 1.837 178.438 176.600 0.001 0.000 0.992 350 E CA 2.036 58.445 56.400 0.015 0.000 0.804 350 E CB -0.214 29.523 29.700 0.062 0.000 0.741 350 E HN 0.451 nan 8.360 nan 0.000 0.458 351 T N -2.926 111.630 114.554 0.002 0.000 3.144 351 T HA 0.364 4.661 4.350 -0.090 0.000 0.249 351 T C 1.618 176.286 174.700 -0.055 0.000 1.089 351 T CA 0.365 62.501 62.100 0.061 0.000 0.989 351 T CB 0.329 69.253 68.868 0.094 0.000 0.992 351 T HN 0.156 nan 8.240 nan 0.000 0.540 352 A N 3.108 125.809 122.820 -0.198 0.000 2.019 352 A HA -0.077 4.189 4.320 -0.090 0.000 0.219 352 A C 2.522 179.989 177.584 -0.195 0.000 1.164 352 A CA 1.256 53.141 52.037 -0.252 0.000 0.644 352 A CB -0.661 18.181 19.000 -0.263 0.000 0.805 352 A HN 0.729 nan 8.150 nan 0.000 0.449 353 R N -1.588 118.749 120.500 -0.272 0.000 2.193 353 R HA -0.085 4.201 4.340 -0.090 0.000 0.229 353 R C 0.847 176.904 176.300 -0.405 0.000 1.110 353 R CA 1.651 57.523 56.100 -0.381 0.000 0.988 353 R CB -0.623 29.355 30.300 -0.537 0.000 0.871 353 R HN 0.399 nan 8.270 nan 0.000 0.458 354 F N 1.548 121.469 119.950 -0.048 0.000 2.797 354 F HA 0.205 4.678 4.527 -0.089 0.000 0.302 354 F C 0.769 176.554 175.800 -0.026 0.000 1.130 354 F CA 0.012 57.998 58.000 -0.024 0.000 1.387 354 F CB -0.041 38.955 39.000 -0.006 0.000 1.107 354 F HN -0.085 nan 8.300 nan 0.000 0.577 355 Q N 2.190 122.026 119.800 0.061 0.000 2.259 355 Q HA 0.208 4.495 4.340 -0.090 0.000 0.249 355 Q C -2.089 173.919 176.000 0.013 0.000 0.914 355 Q CA -2.125 53.696 55.803 0.029 0.000 0.904 355 Q CB 0.339 29.060 28.738 -0.027 0.000 1.213 355 Q HN 0.033 nan 8.270 nan 0.000 0.428 356 P HA 0.124 nan 4.420 nan 0.000 0.258 356 P C -0.104 177.192 177.300 -0.005 0.000 1.214 356 P CA 0.589 63.694 63.100 0.009 0.000 0.872 356 P CB 0.007 31.713 31.700 0.011 0.000 0.890 357 G N 0.000 108.791 108.800 -0.016 0.000 5.446 357 G HA2 0.000 3.906 3.960 -0.090 0.000 0.244 357 G HA3 0.000 3.906 3.960 -0.090 0.000 0.244 357 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 357 G HN 0.000 nan 8.290 nan 0.000 0.925