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 3erk_1_A DATA FIRST_RESID 6 DATA SEQUENCE AAGPEMVRGQ VFDVGPRYTN LSYIGEGAYG MVCSAYDNLN 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.606 177.584 0.036 0.000 1.274 6 A CA 0.000 52.061 52.037 0.041 0.000 0.836 6 A CB 0.000 19.032 19.000 0.054 0.000 0.831 7 A N 0.779 123.617 122.820 0.029 0.000 5.603 7 A HA 0.045 4.362 4.320 -0.004 0.000 0.451 7 A C 2.095 179.695 177.584 0.026 0.000 1.662 7 A CA 2.363 54.415 52.037 0.025 0.000 1.270 7 A CB -1.346 17.669 19.000 0.025 0.000 1.470 7 A HN 2.549 nan 8.150 nan 0.000 0.543 8 G N 0.217 109.033 108.800 0.027 0.000 2.800 8 G HA2 0.276 4.234 3.960 -0.004 0.000 0.190 8 G HA3 0.276 4.234 3.960 -0.004 0.000 0.190 8 G C -1.637 173.281 174.900 0.031 0.000 1.468 8 G CA 1.275 46.391 45.100 0.027 0.000 0.840 8 G HN 0.983 nan 8.290 nan 0.000 0.588 9 P HA 0.393 nan 4.420 nan 0.000 0.297 9 P C -0.957 176.380 177.300 0.062 0.000 1.331 9 P CA -0.549 62.579 63.100 0.046 0.000 0.803 9 P CB 1.412 33.144 31.700 0.055 0.000 0.929 10 E N 2.878 123.120 120.200 0.070 0.000 2.418 10 E HA 0.229 4.576 4.350 -0.004 0.000 0.261 10 E C 0.270 176.945 176.600 0.126 0.000 1.070 10 E CA 0.201 56.657 56.400 0.092 0.000 0.931 10 E CB 0.185 29.950 29.700 0.108 0.000 0.954 10 E HN 0.367 nan 8.360 nan 0.000 0.439 11 M N 1.493 121.158 119.600 0.109 0.000 2.465 11 M HA 0.416 4.893 4.480 -0.004 0.000 0.316 11 M C -1.173 175.184 176.300 0.096 0.000 1.121 11 M CA -0.950 54.419 55.300 0.115 0.000 0.934 11 M CB 1.998 34.644 32.600 0.076 0.000 1.692 11 M HN 0.251 nan 8.290 nan 0.000 0.444 12 V N 2.831 122.808 119.914 0.106 0.000 2.419 12 V HA 0.384 4.501 4.120 -0.004 0.000 0.287 12 V C 0.234 176.334 176.094 0.009 0.000 1.017 12 V CA -0.595 61.727 62.300 0.035 0.000 0.844 12 V CB 1.354 33.152 31.823 -0.042 0.000 1.011 12 V HN 0.957 nan 8.190 nan 0.000 0.429 13 R N 3.758 124.229 120.500 -0.048 0.000 3.333 13 R HA -0.204 4.133 4.340 -0.004 0.000 0.256 13 R C 1.253 177.522 176.300 -0.051 0.000 1.010 13 R CA 1.432 57.468 56.100 -0.108 0.000 0.680 13 R CB -1.390 28.746 30.300 -0.275 0.000 1.102 13 R HN 1.791 nan 8.270 nan 0.000 0.440 14 G N -2.028 106.767 108.800 -0.008 0.000 2.205 14 G HA2 -0.334 3.624 3.960 -0.004 0.000 0.261 14 G HA3 -0.334 3.624 3.960 -0.004 0.000 0.261 14 G C -0.110 174.818 174.900 0.047 0.000 0.980 14 G CA 0.478 45.586 45.100 0.013 0.000 0.632 14 G HN 0.384 nan 8.290 nan 0.000 0.533 15 Q N -0.201 119.646 119.800 0.078 0.000 2.306 15 Q HA 0.590 4.927 4.340 -0.004 0.000 0.265 15 Q C -0.001 176.109 176.000 0.183 0.000 1.022 15 Q CA -0.688 55.193 55.803 0.129 0.000 0.853 15 Q CB 2.165 30.998 28.738 0.159 0.000 1.327 15 Q HN 0.460 nan 8.270 nan 0.000 0.449 16 V N 3.959 123.984 119.914 0.185 0.000 2.470 16 V HA 0.175 4.292 4.120 -0.004 0.000 0.276 16 V C -0.891 175.403 176.094 0.333 0.000 1.040 16 V CA 0.295 62.721 62.300 0.209 0.000 1.008 16 V CB -0.113 31.802 31.823 0.153 0.000 0.990 16 V HN 0.645 nan 8.190 nan 0.000 0.477 17 F N 5.744 125.785 119.950 0.152 0.000 2.449 17 F HA 0.428 4.953 4.527 -0.003 0.000 0.329 17 F C 0.597 176.395 175.800 -0.003 0.000 1.245 17 F CA -0.929 57.188 58.000 0.195 0.000 1.193 17 F CB 0.607 39.699 39.000 0.154 0.000 1.425 17 F HN 0.545 nan 8.300 nan 0.000 0.544 18 D N 2.914 123.230 120.400 -0.139 0.000 2.662 18 D HA 0.008 4.645 4.640 -0.004 0.000 0.228 18 D C 0.966 176.891 176.300 -0.624 0.000 1.093 18 D CA 0.353 54.189 54.000 -0.273 0.000 1.075 18 D CB 0.173 40.912 40.800 -0.101 0.000 1.122 18 D HN 0.273 nan 8.370 nan 0.000 0.475 19 V N 0.361 120.006 119.914 -0.449 0.000 3.219 19 V HA 0.453 4.570 4.120 -0.004 0.000 0.377 19 V C 1.313 177.380 176.094 -0.045 0.000 1.275 19 V CA -0.070 62.020 62.300 -0.349 0.000 1.366 19 V CB -0.520 31.206 31.823 -0.163 0.000 1.282 19 V HN 0.350 nan 8.190 nan 0.000 0.487 20 G N 2.471 111.224 108.800 -0.077 0.000 2.546 20 G HA2 -0.279 3.678 3.960 -0.004 0.000 0.346 20 G HA3 -0.279 3.678 3.960 -0.004 0.000 0.346 20 G C -0.652 174.256 174.900 0.013 0.000 1.334 20 G CA 0.547 45.637 45.100 -0.016 0.000 0.925 20 G HN 0.501 nan 8.290 nan 0.000 0.537 21 P HA -0.109 nan 4.420 nan 0.000 0.210 21 P C 1.737 178.996 177.300 -0.069 0.000 1.192 21 P CA 1.717 64.804 63.100 -0.021 0.000 0.913 21 P CB -0.134 31.549 31.700 -0.029 0.000 0.774 22 R N -0.114 120.284 120.500 -0.170 0.000 2.224 22 R HA -0.202 4.136 4.340 -0.004 0.000 0.255 22 R C 0.333 176.326 176.300 -0.512 0.000 1.130 22 R CA 1.641 57.493 56.100 -0.413 0.000 0.957 22 R CB -1.092 28.811 30.300 -0.662 0.000 0.907 22 R HN 0.220 nan 8.270 nan 0.000 0.446 23 Y N 0.225 120.521 120.300 -0.007 0.000 2.328 23 Y HA 0.338 4.885 4.550 -0.005 0.000 0.337 23 Y C 0.543 176.486 175.900 0.071 0.000 1.008 23 Y CA -0.254 57.858 58.100 0.020 0.000 1.129 23 Y CB 1.847 40.314 38.460 0.012 0.000 1.185 23 Y HN 0.170 nan 8.280 nan 0.000 0.476 24 T N -1.978 112.729 114.554 0.255 0.000 2.645 24 T HA 0.299 4.646 4.350 -0.004 0.000 0.273 24 T C 0.131 174.955 174.700 0.207 0.000 0.960 24 T CA -1.133 61.092 62.100 0.208 0.000 1.051 24 T CB 0.956 69.927 68.868 0.172 0.000 1.366 24 T HN 0.735 nan 8.240 nan 0.000 0.536 25 N N 0.532 119.311 118.700 0.132 0.000 2.699 25 N HA -0.143 4.595 4.740 -0.004 0.000 0.256 25 N C -0.114 175.450 175.510 0.090 0.000 0.993 25 N CA -0.241 52.860 53.050 0.086 0.000 0.759 25 N CB -1.080 37.439 38.487 0.053 0.000 0.906 25 N HN 0.494 nan 8.380 nan 0.000 0.541 26 L N -0.182 121.091 121.223 0.083 0.000 2.435 26 L HA 0.139 4.477 4.340 -0.004 0.000 0.258 26 L C 0.961 177.837 176.870 0.009 0.000 1.257 26 L CA 0.497 55.363 54.840 0.044 0.000 0.823 26 L CB 0.431 42.501 42.059 0.018 0.000 1.111 26 L HN 0.265 nan 8.230 nan 0.000 0.543 27 S N -1.143 114.536 115.700 -0.036 0.000 2.605 27 S HA 0.172 4.639 4.470 -0.004 0.000 0.324 27 S C -1.103 173.470 174.600 -0.045 0.000 0.978 27 S CA -0.786 57.405 58.200 -0.015 0.000 0.864 27 S CB 0.228 63.428 63.200 0.001 0.000 1.095 27 S HN 0.392 nan 8.310 nan 0.000 0.460 28 Y N 5.797 126.014 120.300 -0.138 0.000 2.480 28 Y HA 0.443 4.991 4.550 -0.005 0.000 0.338 28 Y C 0.875 176.711 175.900 -0.107 0.000 1.220 28 Y CA 0.799 58.805 58.100 -0.156 0.000 1.430 28 Y CB 0.405 38.793 38.460 -0.120 0.000 1.311 28 Y HN 0.734 nan 8.280 nan 0.000 0.575 29 I N 2.546 122.593 120.570 -0.872 0.000 4.228 29 I HA 0.348 4.516 4.170 -0.004 0.000 0.298 29 I C 0.776 176.387 176.117 -0.843 0.000 1.206 29 I CA 0.474 61.405 61.300 -0.615 0.000 1.322 29 I CB 1.003 38.789 38.000 -0.355 0.000 1.411 29 I HN 0.764 nan 8.210 nan 0.000 0.454 30 G N 1.069 109.117 108.800 -1.253 0.000 2.349 30 G HA2 0.407 4.364 3.960 -0.004 0.000 0.294 30 G HA3 0.407 4.364 3.960 -0.004 0.000 0.294 30 G C -1.752 172.931 174.900 -0.362 0.000 1.380 30 G CA -0.315 44.381 45.100 -0.673 0.000 0.811 30 G HN 0.029 nan 8.290 nan 0.000 0.519 31 E N -0.651 119.525 120.200 -0.040 0.000 2.670 31 E HA 0.459 4.806 4.350 -0.004 0.000 0.349 31 E C -0.837 175.766 176.600 0.005 0.000 0.918 31 E CA -0.401 56.016 56.400 0.029 0.000 0.774 31 E CB 0.755 30.574 29.700 0.198 0.000 1.409 31 E HN 1.252 nan 8.360 nan 0.000 0.397 32 G N 3.031 111.792 108.800 -0.066 0.000 3.749 32 G HA2 0.668 4.625 3.960 -0.004 0.000 0.339 32 G HA3 0.668 4.625 3.960 -0.004 0.000 0.339 32 G C 0.239 175.071 174.900 -0.114 0.000 1.513 32 G CA 0.446 45.497 45.100 -0.082 0.000 1.035 32 G HN 1.050 nan 8.290 nan 0.000 0.480 33 A N 1.320 124.111 122.820 -0.048 0.000 5.494 33 A HA -0.088 4.229 4.320 -0.004 0.000 0.223 33 A C 0.444 178.053 177.584 0.041 0.000 2.450 33 A CA 0.304 52.344 52.037 0.005 0.000 0.703 33 A CB -1.463 17.519 19.000 -0.030 0.000 0.828 33 A HN 1.979 nan 8.150 nan 0.000 0.316 34 Y N 0.677 120.943 120.300 -0.058 0.000 3.180 34 Y HA 0.497 5.044 4.550 -0.004 0.000 0.386 34 Y C 0.851 176.697 175.900 -0.090 0.000 1.054 34 Y CA -0.276 57.783 58.100 -0.068 0.000 2.020 34 Y CB -0.896 37.518 38.460 -0.075 0.000 2.171 34 Y HN 1.835 nan 8.280 nan 0.000 0.415 35 G N 2.383 111.077 108.800 -0.177 0.000 2.919 35 G HA2 0.400 4.358 3.960 -0.004 0.000 0.303 35 G HA3 0.400 4.358 3.960 -0.004 0.000 0.303 35 G C -1.544 173.305 174.900 -0.084 0.000 1.611 35 G CA -0.822 44.150 45.100 -0.214 0.000 0.876 35 G HN 0.458 nan 8.290 nan 0.000 0.481 36 M N 2.880 122.492 119.600 0.021 0.000 2.243 36 M HA 0.737 5.214 4.480 -0.004 0.000 0.324 36 M C -1.411 174.953 176.300 0.106 0.000 1.031 36 M CA -0.600 54.753 55.300 0.088 0.000 0.949 36 M CB 1.921 34.662 32.600 0.235 0.000 1.615 36 M HN 0.053 nan 8.290 nan 0.000 0.430 37 V N 4.584 124.441 119.914 -0.094 0.000 2.513 37 V HA 0.637 4.754 4.120 -0.004 0.000 0.299 37 V C -0.668 175.257 176.094 -0.281 0.000 1.035 37 V CA -0.540 61.700 62.300 -0.102 0.000 0.889 37 V CB 1.546 33.285 31.823 -0.139 0.000 0.988 37 V HN 1.040 nan 8.190 nan 0.000 0.440 38 C N 2.556 121.724 119.300 -0.220 0.000 2.797 38 C HA 0.718 5.175 4.460 -0.004 0.000 0.306 38 C C 0.269 175.191 174.990 -0.113 0.000 1.207 38 C CA -0.861 57.972 59.018 -0.308 0.000 1.507 38 C CB 2.059 29.391 27.740 -0.681 0.000 2.028 38 C HN 0.944 nan 8.230 nan 0.000 0.475 39 S N 1.498 117.149 115.700 -0.082 0.000 2.508 39 S HA 0.881 5.348 4.470 -0.004 0.000 0.284 39 S C -0.411 174.211 174.600 0.037 0.000 1.192 39 S CA -0.137 58.057 58.200 -0.011 0.000 1.070 39 S CB 1.395 64.591 63.200 -0.006 0.000 1.004 39 S HN 1.362 nan 8.310 nan 0.000 0.493 40 A N 2.056 124.929 122.820 0.088 0.000 2.483 40 A HA 0.748 5.066 4.320 -0.004 0.000 0.286 40 A C -1.782 175.945 177.584 0.238 0.000 1.207 40 A CA -0.858 51.277 52.037 0.165 0.000 0.764 40 A CB 0.787 19.907 19.000 0.200 0.000 1.341 40 A HN 1.040 nan 8.150 nan 0.000 0.428 41 Y N 1.089 121.476 120.300 0.145 0.000 2.342 41 Y HA 0.454 5.002 4.550 -0.004 0.000 0.338 41 Y C -0.405 175.595 175.900 0.167 0.000 0.965 41 Y CA -1.057 57.118 58.100 0.125 0.000 1.159 41 Y CB 1.094 39.597 38.460 0.071 0.000 1.157 41 Y HN 0.647 nan 8.280 nan 0.000 0.486 42 D N 5.219 125.421 120.400 -0.330 0.000 2.402 42 D HA 0.023 4.661 4.640 -0.004 0.000 0.235 42 D C 0.480 176.360 176.300 -0.700 0.000 1.226 42 D CA 0.333 54.143 54.000 -0.318 0.000 0.918 42 D CB 0.339 41.113 40.800 -0.044 0.000 1.043 42 D HN 0.687 nan 8.370 nan 0.000 0.506 43 N N 3.171 121.545 118.700 -0.543 0.000 2.272 43 N HA -0.156 4.582 4.740 -0.004 0.000 0.185 43 N C 1.460 176.826 175.510 -0.240 0.000 1.014 43 N CA 0.372 53.225 53.050 -0.329 0.000 0.870 43 N CB 0.060 38.483 38.487 -0.107 0.000 0.975 43 N HN 0.433 nan 8.380 nan 0.000 0.433 44 L N 1.353 122.418 121.223 -0.264 0.000 2.072 44 L HA 0.028 4.365 4.340 -0.004 0.000 0.205 44 L C 0.964 177.761 176.870 -0.122 0.000 1.079 44 L CA 1.745 56.488 54.840 -0.162 0.000 0.752 44 L CB -0.517 41.450 42.059 -0.153 0.000 0.906 44 L HN 0.059 nan 8.230 nan 0.000 0.436 45 N N -0.375 118.237 118.700 -0.147 0.000 2.203 45 N HA 0.021 4.759 4.740 -0.004 0.000 0.207 45 N C -0.163 175.281 175.510 -0.110 0.000 1.130 45 N CA -0.030 52.965 53.050 -0.091 0.000 0.861 45 N CB 0.370 38.827 38.487 -0.051 0.000 1.005 45 N HN 0.004 nan 8.380 nan 0.000 0.507 46 K N 0.121 120.387 120.400 -0.224 0.000 3.148 46 K HA -0.131 4.186 4.320 -0.004 0.000 0.267 46 K C -0.961 175.607 176.600 -0.053 0.000 0.996 46 K CA 0.389 56.583 56.287 -0.155 0.000 0.737 46 K CB -1.760 30.787 32.500 0.080 0.000 1.308 46 K HN 0.243 nan 8.250 nan 0.000 0.470 47 V N -2.985 116.804 119.914 -0.209 0.000 2.851 47 V HA 0.544 4.661 4.120 -0.004 0.000 0.307 47 V C 0.165 176.258 176.094 -0.001 0.000 1.129 47 V CA -1.217 61.081 62.300 -0.004 0.000 0.932 47 V CB 2.205 34.033 31.823 0.009 0.000 1.024 47 V HN 0.194 nan 8.190 nan 0.000 0.426 48 R N 1.808 122.397 120.500 0.148 0.000 2.442 48 R HA 0.637 4.975 4.340 -0.004 0.000 0.291 48 R C 0.054 176.405 176.300 0.086 0.000 1.069 48 R CA 0.211 56.409 56.100 0.164 0.000 1.022 48 R CB 1.494 31.896 30.300 0.170 0.000 0.976 48 R HN 0.978 nan 8.270 nan 0.000 0.443 49 V N -0.376 119.584 119.914 0.076 0.000 3.240 49 V HA 0.924 5.041 4.120 -0.004 0.000 0.306 49 V C -0.509 175.589 176.094 0.006 0.000 1.227 49 V CA -1.113 61.205 62.300 0.029 0.000 1.047 49 V CB 1.730 33.557 31.823 0.006 0.000 1.203 49 V HN 0.760 nan 8.190 nan 0.000 0.471 50 A N 0.787 123.592 122.820 -0.025 0.000 2.355 50 A HA 0.907 5.224 4.320 -0.004 0.000 0.317 50 A C -0.782 176.779 177.584 -0.038 0.000 1.094 50 A CA -0.687 51.335 52.037 -0.025 0.000 0.764 50 A CB 0.931 19.913 19.000 -0.029 0.000 1.230 50 A HN 0.811 nan 8.150 nan 0.000 0.448 51 I N 1.163 121.749 120.570 0.027 0.000 2.582 51 I HA 0.460 4.627 4.170 -0.004 0.000 0.292 51 I C -0.437 175.807 176.117 0.213 0.000 1.066 51 I CA -0.695 60.656 61.300 0.085 0.000 1.053 51 I CB 2.358 40.452 38.000 0.158 0.000 1.241 51 I HN 0.777 nan 8.210 nan 0.000 0.421 52 K N 5.676 126.141 120.400 0.109 0.000 2.413 52 K HA 0.382 4.700 4.320 -0.004 0.000 0.257 52 K C -0.911 175.667 176.600 -0.037 0.000 0.946 52 K CA -0.719 55.615 56.287 0.078 0.000 0.823 52 K CB 1.983 34.462 32.500 -0.034 0.000 1.109 52 K HN 0.583 nan 8.250 nan 0.000 0.427 53 K N 6.026 126.404 120.400 -0.037 0.000 2.227 53 K HA 0.364 4.682 4.320 -0.004 0.000 0.280 53 K C -0.800 175.654 176.600 -0.243 0.000 1.041 53 K CA -0.693 55.351 56.287 -0.405 0.000 0.905 53 K CB 0.473 32.750 32.500 -0.373 0.000 1.068 53 K HN 0.682 nan 8.250 nan 0.000 0.470 54 I N 0.155 120.552 120.570 -0.289 0.000 2.686 54 I HA 0.426 4.593 4.170 -0.004 0.000 0.295 54 I C -1.117 174.927 176.117 -0.121 0.000 1.114 54 I CA -0.563 60.702 61.300 -0.059 0.000 1.038 54 I CB 2.699 40.734 38.000 0.059 0.000 1.238 54 I HN 0.386 nan 8.210 nan 0.000 0.420 55 S N 4.874 120.553 115.700 -0.034 0.000 2.216 55 S HA 0.409 4.876 4.470 -0.004 0.000 0.156 55 S C -2.245 172.104 174.600 -0.420 0.000 1.665 55 S CA -0.647 57.404 58.200 -0.249 0.000 1.262 55 S CB 0.562 63.707 63.200 -0.092 0.000 1.207 55 S HN 0.730 nan 8.310 nan 0.000 0.427 56 P HA 0.307 nan 4.420 nan 0.000 0.263 56 P C 0.227 177.182 177.300 -0.576 0.000 1.448 56 P CA -0.231 62.385 63.100 -0.807 0.000 0.983 56 P CB -0.241 30.949 31.700 -0.850 0.000 1.481 57 F N 0.550 120.378 119.950 -0.202 0.000 2.558 57 F HA 0.050 4.576 4.527 -0.001 0.000 0.298 57 F C 2.081 177.722 175.800 -0.265 0.000 1.119 57 F CA 0.620 58.508 58.000 -0.186 0.000 1.451 57 F CB -0.708 38.218 39.000 -0.123 0.000 1.091 57 F HN -0.062 nan 8.300 nan 0.000 0.563 58 E N -0.845 119.180 120.200 -0.291 0.000 2.371 58 E HA -0.027 4.320 4.350 -0.004 0.000 0.194 58 E C 0.061 176.181 176.600 -0.799 0.000 1.012 58 E CA 0.652 56.725 56.400 -0.545 0.000 0.860 58 E CB -0.145 29.116 29.700 -0.731 0.000 0.811 58 E HN 0.319 nan 8.360 nan 0.000 0.502 59 H N 0.276 119.134 119.070 -0.353 0.000 2.727 59 H HA 0.167 4.721 4.556 -0.004 0.000 0.330 59 H C 0.891 175.931 175.328 -0.480 0.000 0.986 59 H CA -0.450 55.245 56.048 -0.590 0.000 1.251 59 H CB 1.651 30.616 29.762 -1.328 0.000 1.493 59 H HN -0.040 nan 8.280 nan 0.000 0.515 60 Q N 2.353 122.038 119.800 -0.192 0.000 2.173 60 Q HA -0.146 4.192 4.340 -0.004 0.000 0.208 60 Q C 1.070 177.015 176.000 -0.091 0.000 0.989 60 Q CA 2.567 58.303 55.803 -0.112 0.000 0.872 60 Q CB 0.163 28.856 28.738 -0.075 0.000 0.909 60 Q HN 0.809 nan 8.270 nan 0.000 0.420 61 T N -0.597 113.880 114.554 -0.129 0.000 2.674 61 T HA -0.160 4.188 4.350 -0.004 0.000 0.265 61 T C 1.766 176.595 174.700 0.216 0.000 1.039 61 T CA 1.523 63.655 62.100 0.053 0.000 1.150 61 T CB -0.860 68.114 68.868 0.177 0.000 0.864 61 T HN 0.248 nan 8.240 nan 0.000 0.427 62 Y N 0.828 121.084 120.300 -0.073 0.000 2.403 62 Y HA 0.057 4.604 4.550 -0.004 0.000 0.291 62 Y C 2.935 178.741 175.900 -0.157 0.000 1.143 62 Y CA -1.143 56.867 58.100 -0.151 0.000 1.257 62 Y CB -1.890 36.251 38.460 -0.533 0.000 0.984 62 Y HN 0.350 nan 8.280 nan 0.000 0.550 63 C N -0.517 118.786 119.300 0.004 0.000 2.464 63 C HA -0.112 4.345 4.460 -0.004 0.000 0.278 63 C C 2.673 177.688 174.990 0.042 0.000 1.375 63 C CA 0.517 59.539 59.018 0.007 0.000 1.761 63 C CB -0.921 26.834 27.740 0.025 0.000 1.944 63 C HN 0.555 nan 8.230 nan 0.000 0.509 64 Q N 0.462 120.281 119.800 0.031 0.000 2.049 64 Q HA -0.160 4.177 4.340 -0.004 0.000 0.198 64 Q C 2.502 178.493 176.000 -0.016 0.000 0.971 64 Q CA 1.294 57.095 55.803 -0.003 0.000 0.833 64 Q CB -0.201 28.521 28.738 -0.026 0.000 0.896 64 Q HN 0.687 nan 8.270 nan 0.000 0.434 65 R N -0.188 120.327 120.500 0.026 0.000 2.115 65 R HA -0.061 4.276 4.340 -0.004 0.000 0.226 65 R C 1.669 177.993 176.300 0.041 0.000 1.100 65 R CA 1.686 57.794 56.100 0.014 0.000 0.980 65 R CB -0.240 30.085 30.300 0.042 0.000 0.875 65 R HN 0.051 nan 8.270 nan 0.000 0.445 66 T N 1.856 116.461 114.554 0.084 0.000 2.770 66 T HA -0.043 4.304 4.350 -0.004 0.000 0.263 66 T C 1.790 176.538 174.700 0.081 0.000 1.039 66 T CA 1.122 63.275 62.100 0.088 0.000 1.142 66 T CB -0.153 68.766 68.868 0.085 0.000 0.868 66 T HN 0.169 nan 8.240 nan 0.000 0.435 67 L N 1.010 122.287 121.223 0.091 0.000 1.976 67 L HA -0.116 4.221 4.340 -0.004 0.000 0.209 67 L C 2.874 179.842 176.870 0.163 0.000 1.071 67 L CA 1.770 56.687 54.840 0.129 0.000 0.746 67 L CB -0.401 41.738 42.059 0.133 0.000 0.890 67 L HN 0.209 nan 8.230 nan 0.000 0.432 68 R N 0.182 120.745 120.500 0.105 0.000 2.103 68 R HA -0.292 4.046 4.340 -0.004 0.000 0.242 68 R C 2.145 178.539 176.300 0.157 0.000 1.142 68 R CA 2.336 58.507 56.100 0.118 0.000 0.960 68 R CB -0.348 29.768 30.300 -0.307 0.000 0.858 68 R HN 0.556 nan 8.270 nan 0.000 0.439 69 E N 0.166 120.393 120.200 0.044 0.000 2.158 69 E HA -0.121 4.226 4.350 -0.004 0.000 0.191 69 E C 2.000 178.591 176.600 -0.015 0.000 0.982 69 E CA 1.038 57.441 56.400 0.005 0.000 0.823 69 E CB -0.055 29.657 29.700 0.020 0.000 0.766 69 E HN 0.502 nan 8.360 nan 0.000 0.468 70 I N 0.932 121.524 120.570 0.037 0.000 2.202 70 I HA -0.258 3.909 4.170 -0.004 0.000 0.242 70 I C 2.354 178.500 176.117 0.048 0.000 1.091 70 I CA 1.238 62.562 61.300 0.040 0.000 1.368 70 I CB -0.249 37.796 38.000 0.074 0.000 1.058 70 I HN 0.115 nan 8.210 nan 0.000 0.410 71 K N 0.967 121.426 120.400 0.099 0.000 2.020 71 K HA -0.189 4.128 4.320 -0.004 0.000 0.212 71 K C 2.051 178.701 176.600 0.083 0.000 1.050 71 K CA 1.584 57.950 56.287 0.132 0.000 0.929 71 K CB -0.273 32.352 32.500 0.208 0.000 0.714 71 K HN 0.237 nan 8.250 nan 0.000 0.443 72 I N 0.706 121.176 120.570 -0.166 0.000 2.127 72 I HA -0.303 3.865 4.170 -0.004 0.000 0.241 72 I C 2.134 177.890 176.117 -0.603 0.000 1.075 72 I CA 0.956 61.879 61.300 -0.629 0.000 1.334 72 I CB -0.224 37.268 38.000 -0.846 0.000 1.040 72 I HN 0.100 nan 8.210 nan 0.000 0.405 73 L N 0.069 121.052 121.223 -0.400 0.000 2.131 73 L HA -0.165 4.172 4.340 -0.004 0.000 0.210 73 L C 2.222 179.067 176.870 -0.041 0.000 1.092 73 L CA 1.741 56.432 54.840 -0.249 0.000 0.759 73 L CB -0.729 41.234 42.059 -0.160 0.000 0.903 73 L HN 0.232 nan 8.230 nan 0.000 0.435 74 L N -1.664 119.567 121.223 0.013 0.000 2.209 74 L HA -0.115 4.223 4.340 -0.004 0.000 0.207 74 L C 2.588 179.523 176.870 0.110 0.000 1.094 74 L CA 0.481 55.379 54.840 0.096 0.000 0.790 74 L CB -0.232 41.901 42.059 0.123 0.000 0.932 74 L HN 0.194 nan 8.230 nan 0.000 0.447 75 R N -0.060 120.512 120.500 0.120 0.000 2.090 75 R HA -0.061 4.277 4.340 -0.004 0.000 0.228 75 R C 0.422 176.954 176.300 0.386 0.000 1.110 75 R CA 0.685 56.897 56.100 0.187 0.000 0.973 75 R CB -0.089 30.336 30.300 0.208 0.000 0.869 75 R HN -0.098 nan 8.270 nan 0.000 0.440 76 F N 1.292 121.339 119.950 0.160 0.000 2.484 76 F HA 0.325 4.850 4.527 -0.004 0.000 0.360 76 F C 0.369 176.205 175.800 0.059 0.000 1.101 76 F CA -0.326 57.790 58.000 0.192 0.000 1.251 76 F CB 0.841 39.882 39.000 0.068 0.000 1.132 76 F HN 0.027 nan 8.300 nan 0.000 0.570 77 R N 2.982 123.565 120.500 0.138 0.000 2.575 77 R HA 0.370 4.707 4.340 -0.004 0.000 0.292 77 R C -1.971 174.175 176.300 -0.256 0.000 1.246 77 R CA -0.518 55.576 56.100 -0.010 0.000 0.973 77 R CB 0.674 31.012 30.300 0.064 0.000 1.187 77 R HN 0.873 nan 8.270 nan 0.000 0.478 78 H N 0.755 119.585 119.070 -0.399 0.000 3.046 78 H HA 0.178 4.731 4.556 -0.005 0.000 0.363 78 H C -0.079 175.112 175.328 -0.228 0.000 1.203 78 H CA -0.484 55.282 56.048 -0.469 0.000 1.169 78 H CB 1.926 31.157 29.762 -0.884 0.000 1.851 78 H HN 0.551 nan 8.280 nan 0.000 0.546 79 E N 1.566 121.480 120.200 -0.477 0.000 2.265 79 E HA -0.115 4.233 4.350 -0.004 0.000 0.196 79 E C 0.200 176.771 176.600 -0.048 0.000 0.996 79 E CA 1.100 57.367 56.400 -0.221 0.000 0.832 79 E CB 0.091 29.643 29.700 -0.246 0.000 0.756 79 E HN 0.515 nan 8.360 nan 0.000 0.491 80 N N -0.009 118.788 118.700 0.162 0.000 2.273 80 N HA 0.233 4.970 4.740 -0.004 0.000 0.231 80 N C -0.819 174.762 175.510 0.119 0.000 1.134 80 N CA -0.043 53.094 53.050 0.145 0.000 0.856 80 N CB 0.794 39.358 38.487 0.128 0.000 1.068 80 N HN -0.026 nan 8.380 nan 0.000 0.510 81 I N 0.809 121.452 120.570 0.121 0.000 2.534 81 I HA 0.268 4.435 4.170 -0.004 0.000 0.288 81 I C -0.621 175.558 176.117 0.104 0.000 1.077 81 I CA -1.066 60.317 61.300 0.138 0.000 1.051 81 I CB 2.160 40.228 38.000 0.112 0.000 1.234 81 I HN -0.058 nan 8.210 nan 0.000 0.425 82 I N 4.964 125.611 120.570 0.127 0.000 2.775 82 I HA 0.230 4.398 4.170 -0.004 0.000 0.290 82 I C 0.788 176.939 176.117 0.057 0.000 1.203 82 I CA 1.027 62.375 61.300 0.080 0.000 1.433 82 I CB 0.550 38.601 38.000 0.084 0.000 1.354 82 I HN 0.643 nan 8.210 nan 0.000 0.579 83 G N 7.039 115.862 108.800 0.037 0.000 2.441 83 G HA2 0.585 4.543 3.960 -0.004 0.000 0.334 83 G HA3 0.585 4.543 3.960 -0.004 0.000 0.334 83 G C -0.772 174.141 174.900 0.022 0.000 1.161 83 G CA -0.806 44.315 45.100 0.036 0.000 0.935 83 G HN 0.607 nan 8.290 nan 0.000 0.488 84 I N 1.614 122.199 120.570 0.026 0.000 2.325 84 I HA 0.088 4.255 4.170 -0.004 0.000 0.291 84 I C 0.452 176.571 176.117 0.004 0.000 1.019 84 I CA -0.686 60.600 61.300 -0.024 0.000 1.302 84 I CB 1.514 39.485 38.000 -0.048 0.000 1.401 84 I HN 0.393 nan 8.210 nan 0.000 0.485 85 N N 3.714 122.392 118.700 -0.037 0.000 2.376 85 N HA 0.002 4.739 4.740 -0.004 0.000 0.177 85 N C -0.105 175.411 175.510 0.009 0.000 1.024 85 N CA 0.572 53.639 53.050 0.029 0.000 0.893 85 N CB 0.005 38.507 38.487 0.026 0.000 0.980 85 N HN 0.668 nan 8.380 nan 0.000 0.439 86 D N -1.436 118.785 120.400 -0.299 0.000 2.755 86 D HA 0.402 5.039 4.640 -0.004 0.000 0.277 86 D C -1.817 173.991 176.300 -0.820 0.000 1.261 86 D CA -0.552 53.087 54.000 -0.602 0.000 0.759 86 D CB 1.029 41.799 40.800 -0.050 0.000 1.279 86 D HN -0.158 nan 8.370 nan 0.000 0.420 87 I N 1.657 121.723 120.570 -0.840 0.000 2.586 87 I HA 0.408 4.575 4.170 -0.004 0.000 0.288 87 I C -0.757 175.289 176.117 -0.119 0.000 1.147 87 I CA -0.683 60.360 61.300 -0.429 0.000 1.047 87 I CB 1.816 39.561 38.000 -0.425 0.000 1.244 87 I HN 0.317 nan 8.210 nan 0.000 0.429 88 I N 6.507 127.071 120.570 -0.010 0.000 2.392 88 I HA 0.621 4.788 4.170 -0.004 0.000 0.295 88 I C -0.202 176.015 176.117 0.166 0.000 0.985 88 I CA -0.427 60.920 61.300 0.079 0.000 1.221 88 I CB 1.452 39.472 38.000 0.033 0.000 1.366 88 I HN 0.631 nan 8.210 nan 0.000 0.467 89 R N 4.518 125.104 120.500 0.143 0.000 2.690 89 R HA 0.790 5.127 4.340 -0.004 0.000 0.269 89 R C -1.285 175.105 176.300 0.151 0.000 1.037 89 R CA -0.851 55.355 56.100 0.177 0.000 0.877 89 R CB 0.610 31.010 30.300 0.168 0.000 1.255 89 R HN 0.592 nan 8.270 nan 0.000 0.467 90 A N 1.546 124.471 122.820 0.176 0.000 2.492 90 A HA 0.286 4.603 4.320 -0.004 0.000 0.236 90 A C -1.473 176.222 177.584 0.184 0.000 1.078 90 A CA -0.706 51.425 52.037 0.155 0.000 0.773 90 A CB -0.387 18.699 19.000 0.143 0.000 1.023 90 A HN 0.774 nan 8.150 nan 0.000 0.504 91 P HA 0.036 nan 4.420 nan 0.000 0.236 91 P C 0.290 177.760 177.300 0.284 0.000 1.177 91 P CA 1.270 64.466 63.100 0.161 0.000 0.773 91 P CB -0.171 31.588 31.700 0.098 0.000 0.878 92 T N -3.848 110.859 114.554 0.255 0.000 2.893 92 T HA 0.417 4.765 4.350 -0.004 0.000 0.291 92 T C 0.871 175.541 174.700 -0.050 0.000 1.028 92 T CA -0.788 61.392 62.100 0.135 0.000 0.995 92 T CB 1.643 70.518 68.868 0.011 0.000 1.051 92 T HN -0.195 nan 8.240 nan 0.000 0.470 93 I N 0.649 120.828 120.570 -0.651 0.000 2.361 93 I HA -0.128 4.039 4.170 -0.004 0.000 0.251 93 I C 2.197 178.082 176.117 -0.386 0.000 1.133 93 I CA 1.541 62.343 61.300 -0.830 0.000 1.413 93 I CB 0.042 37.373 38.000 -1.114 0.000 1.073 93 I HN 0.799 nan 8.210 nan 0.000 0.424 94 E N 0.309 120.348 120.200 -0.269 0.000 2.077 94 E HA -0.272 4.075 4.350 -0.004 0.000 0.193 94 E C 2.068 178.606 176.600 -0.104 0.000 0.989 94 E CA 1.322 57.622 56.400 -0.166 0.000 0.800 94 E CB -0.066 29.564 29.700 -0.117 0.000 0.746 94 E HN 0.561 nan 8.360 nan 0.000 0.452 95 Q N -0.561 119.204 119.800 -0.059 0.000 2.424 95 Q HA 0.128 4.465 4.340 -0.004 0.000 0.204 95 Q C 0.319 176.337 176.000 0.029 0.000 0.933 95 Q CA -0.095 55.707 55.803 -0.002 0.000 0.929 95 Q CB 0.246 29.001 28.738 0.030 0.000 1.037 95 Q HN 0.268 nan 8.270 nan 0.000 0.511 96 M N 1.312 120.916 119.600 0.008 0.000 2.266 96 M HA 0.039 4.516 4.480 -0.004 0.000 0.340 96 M C 0.011 176.352 176.300 0.069 0.000 1.486 96 M CA 0.415 55.756 55.300 0.069 0.000 1.209 96 M CB 0.277 32.932 32.600 0.092 0.000 1.714 96 M HN -0.073 nan 8.290 nan 0.000 0.459 97 K N 2.563 123.076 120.400 0.190 0.000 2.325 97 K HA 0.200 4.517 4.320 -0.004 0.000 0.203 97 K C -0.223 176.563 176.600 0.309 0.000 1.128 97 K CA 0.246 56.687 56.287 0.255 0.000 0.931 97 K CB 0.560 33.139 32.500 0.133 0.000 1.125 97 K HN 0.630 nan 8.250 nan 0.000 0.487 98 D N 0.757 121.263 120.400 0.177 0.000 2.392 98 D HA 0.398 5.035 4.640 -0.004 0.000 0.246 98 D C -0.725 175.567 176.300 -0.013 0.000 1.013 98 D CA -0.491 53.495 54.000 -0.024 0.000 0.993 98 D CB 2.708 43.388 40.800 -0.200 0.000 1.219 98 D HN -0.283 nan 8.370 nan 0.000 0.538 99 V N 1.279 121.040 119.914 -0.256 0.000 2.668 99 V HA 0.244 4.362 4.120 -0.004 0.000 0.304 99 V C -1.434 174.439 176.094 -0.369 0.000 1.071 99 V CA -0.849 61.369 62.300 -0.138 0.000 0.894 99 V CB 1.278 33.100 31.823 -0.000 0.000 1.008 99 V HN 0.395 nan 8.190 nan 0.000 0.425 100 Y N 4.639 124.864 120.300 -0.125 0.000 2.331 100 Y HA 0.731 5.278 4.550 -0.005 0.000 0.338 100 Y C -0.023 175.760 175.900 -0.195 0.000 0.992 100 Y CA -0.830 57.147 58.100 -0.204 0.000 1.121 100 Y CB 1.533 39.816 38.460 -0.295 0.000 1.184 100 Y HN 0.478 nan 8.280 nan 0.000 0.469 101 I N 3.704 124.233 120.570 -0.068 0.000 2.377 101 I HA 0.460 4.627 4.170 -0.004 0.000 0.293 101 I C -0.730 175.300 176.117 -0.146 0.000 0.987 101 I CA -0.742 60.478 61.300 -0.132 0.000 1.185 101 I CB 1.531 39.465 38.000 -0.111 0.000 1.341 101 I HN 0.258 nan 8.210 nan 0.000 0.455 102 V N 6.057 125.844 119.914 -0.213 0.000 2.459 102 V HA 0.521 4.638 4.120 -0.004 0.000 0.295 102 V C -0.210 175.800 176.094 -0.140 0.000 1.029 102 V CA -0.533 61.634 62.300 -0.222 0.000 0.874 102 V CB 1.453 33.063 31.823 -0.355 0.000 0.985 102 V HN 0.725 nan 8.190 nan 0.000 0.438 103 Q N 1.342 121.086 119.800 -0.093 0.000 2.495 103 Q HA 0.419 4.756 4.340 -0.004 0.000 0.287 103 Q C -1.384 174.600 176.000 -0.026 0.000 1.078 103 Q CA -1.111 54.665 55.803 -0.046 0.000 0.793 103 Q CB 2.243 30.962 28.738 -0.031 0.000 1.459 103 Q HN 0.665 nan 8.270 nan 0.000 0.422 104 D N 1.110 121.508 120.400 -0.004 0.000 2.419 104 D HA 0.027 4.664 4.640 -0.004 0.000 0.236 104 D C -0.690 175.612 176.300 0.003 0.000 1.165 104 D CA 0.068 54.072 54.000 0.007 0.000 0.882 104 D CB 0.509 41.317 40.800 0.014 0.000 1.201 104 D HN 0.157 nan 8.370 nan 0.000 0.443 105 L N 3.189 124.419 121.223 0.012 0.000 2.315 105 L HA 0.218 4.555 4.340 -0.004 0.000 0.283 105 L C -0.839 176.037 176.870 0.011 0.000 1.089 105 L CA 0.013 54.859 54.840 0.010 0.000 0.833 105 L CB 0.259 42.333 42.059 0.024 0.000 1.170 105 L HN 0.200 nan 8.230 nan 0.000 0.442 106 M N 4.114 123.714 119.600 0.001 0.000 2.114 106 M HA 0.257 4.734 4.480 -0.004 0.000 0.332 106 M C 0.964 177.262 176.300 -0.004 0.000 1.014 106 M CA -0.373 54.927 55.300 0.001 0.000 0.956 106 M CB 1.293 33.888 32.600 -0.008 0.000 1.551 106 M HN 0.547 nan 8.290 nan 0.000 0.427 107 E N 1.191 121.395 120.200 0.007 0.000 2.086 107 E HA -0.125 4.222 4.350 -0.004 0.000 0.200 107 E C 0.993 177.591 176.600 -0.003 0.000 1.012 107 E CA 1.568 57.971 56.400 0.006 0.000 0.812 107 E CB 0.206 29.917 29.700 0.018 0.000 0.743 107 E HN 0.729 nan 8.360 nan 0.000 0.453 108 T N -1.636 112.914 114.554 -0.007 0.000 2.590 108 T HA 0.407 4.755 4.350 -0.004 0.000 0.282 108 T C -1.944 172.736 174.700 -0.034 0.000 0.989 108 T CA -0.308 61.783 62.100 -0.014 0.000 1.091 108 T CB 1.040 69.905 68.868 -0.004 0.000 1.460 108 T HN 0.156 nan 8.240 nan 0.000 0.499 109 D N -0.544 119.832 120.400 -0.039 0.000 2.599 109 D HA 0.295 4.932 4.640 -0.004 0.000 0.252 109 D C 0.753 177.004 176.300 -0.082 0.000 1.232 109 D CA -0.799 53.160 54.000 -0.068 0.000 0.819 109 D CB 0.101 40.875 40.800 -0.043 0.000 1.401 109 D HN 0.430 nan 8.370 nan 0.000 0.429 110 L N 0.153 121.291 121.223 -0.142 0.000 2.187 110 L HA -0.151 4.186 4.340 -0.004 0.000 0.213 110 L C 1.613 178.446 176.870 -0.062 0.000 1.100 110 L CA 1.364 56.103 54.840 -0.167 0.000 0.765 110 L CB -0.324 41.597 42.059 -0.229 0.000 0.904 110 L HN 0.596 nan 8.230 nan 0.000 0.437 111 Y N 0.860 121.101 120.300 -0.098 0.000 2.181 111 Y HA -0.298 4.249 4.550 -0.004 0.000 0.288 111 Y C 2.484 178.369 175.900 -0.024 0.000 1.146 111 Y CA 1.904 59.977 58.100 -0.046 0.000 1.164 111 Y CB -0.002 38.428 38.460 -0.050 0.000 0.982 111 Y HN 0.005 nan 8.280 nan 0.000 0.515 112 K N 0.168 120.619 120.400 0.084 0.000 2.062 112 K HA -0.095 4.222 4.320 -0.004 0.000 0.205 112 K C 2.165 178.731 176.600 -0.058 0.000 1.051 112 K CA 1.127 57.427 56.287 0.023 0.000 0.941 112 K CB -0.371 32.177 32.500 0.080 0.000 0.719 112 K HN 0.334 nan 8.250 nan 0.000 0.440 113 L N 0.966 122.157 121.223 -0.054 0.000 1.989 113 L HA -0.237 4.101 4.340 -0.004 0.000 0.211 113 L C 1.989 178.823 176.870 -0.060 0.000 1.071 113 L CA 1.679 56.490 54.840 -0.048 0.000 0.749 113 L CB -0.264 41.759 42.059 -0.060 0.000 0.890 113 L HN 0.273 nan 8.230 nan 0.000 0.431 114 L N 0.141 121.307 121.223 -0.096 0.000 2.131 114 L HA -0.217 4.121 4.340 -0.004 0.000 0.210 114 L C 2.298 179.102 176.870 -0.109 0.000 1.092 114 L CA 1.408 56.194 54.840 -0.089 0.000 0.759 114 L CB -0.450 41.551 42.059 -0.097 0.000 0.903 114 L HN 0.379 nan 8.230 nan 0.000 0.435 115 K N -0.148 120.142 120.400 -0.184 0.000 2.591 115 K HA 0.013 4.331 4.320 -0.004 0.000 0.197 115 K C 0.762 177.320 176.600 -0.070 0.000 1.026 115 K CA 1.149 57.341 56.287 -0.159 0.000 1.127 115 K CB 0.006 32.351 32.500 -0.258 0.000 0.871 115 K HN 0.356 nan 8.250 nan 0.000 0.507 116 T N -4.368 110.161 114.554 -0.043 0.000 3.491 116 T HA 0.053 4.400 4.350 -0.004 0.000 0.284 116 T C 0.074 174.779 174.700 0.008 0.000 0.905 116 T CA -0.545 61.548 62.100 -0.012 0.000 1.017 116 T CB 0.067 68.930 68.868 -0.008 0.000 1.202 116 T HN 0.046 nan 8.240 nan 0.000 0.518 117 Q N 1.761 121.567 119.800 0.009 0.000 2.301 117 Q HA 0.520 4.858 4.340 -0.004 0.000 0.267 117 Q C -1.152 174.884 176.000 0.060 0.000 1.035 117 Q CA -0.534 55.288 55.803 0.032 0.000 0.856 117 Q CB 1.951 30.692 28.738 0.005 0.000 1.337 117 Q HN 0.772 nan 8.270 nan 0.000 0.450 118 H N 0.698 119.760 119.070 -0.012 0.000 2.458 118 H HA 0.550 5.104 4.556 -0.004 0.000 0.330 118 H C -0.994 174.330 175.328 -0.007 0.000 1.111 118 H CA -0.527 55.522 56.048 0.001 0.000 1.245 118 H CB 0.670 30.436 29.762 0.006 0.000 1.456 118 H HN 0.414 nan 8.280 nan 0.000 0.488 119 L N 4.062 124.953 121.223 -0.554 0.000 2.325 119 L HA 0.321 4.659 4.340 -0.004 0.000 0.279 119 L C 0.513 177.021 176.870 -0.603 0.000 1.054 119 L CA -0.997 53.574 54.840 -0.448 0.000 0.804 119 L CB 1.592 43.597 42.059 -0.090 0.000 1.200 119 L HN 0.823 nan 8.230 nan 0.000 0.436 120 S N 0.409 115.958 115.700 -0.252 0.000 2.614 120 S HA 0.049 4.516 4.470 -0.004 0.000 0.265 120 S C 0.803 175.425 174.600 0.037 0.000 1.303 120 S CA -0.565 57.616 58.200 -0.032 0.000 1.000 120 S CB 1.040 64.334 63.200 0.156 0.000 0.935 120 S HN 0.784 nan 8.310 nan 0.000 0.551 121 N N 0.407 119.150 118.700 0.070 0.000 2.289 121 N HA -0.161 4.576 4.740 -0.004 0.000 0.184 121 N C 0.341 175.904 175.510 0.087 0.000 1.016 121 N CA 1.249 54.361 53.050 0.104 0.000 0.872 121 N CB -0.215 38.350 38.487 0.130 0.000 0.973 121 N HN 0.627 nan 8.380 nan 0.000 0.433 122 D N -0.558 119.859 120.400 0.028 0.000 2.269 122 D HA -0.079 4.559 4.640 -0.004 0.000 0.208 122 D C 1.238 177.424 176.300 -0.191 0.000 0.963 122 D CA 0.942 54.900 54.000 -0.071 0.000 0.864 122 D CB -0.219 40.504 40.800 -0.127 0.000 0.936 122 D HN 0.485 nan 8.370 nan 0.000 0.505 123 H N 0.038 119.004 119.070 -0.173 0.000 2.415 123 H HA 0.182 4.735 4.556 -0.004 0.000 0.297 123 H C 2.189 177.274 175.328 -0.404 0.000 1.048 123 H CA 0.515 56.310 56.048 -0.421 0.000 1.365 123 H CB 0.155 29.679 29.762 -0.397 0.000 1.421 123 H HN 0.044 nan 8.280 nan 0.000 0.533 124 I N -0.622 119.965 120.570 0.029 0.000 2.226 124 I HA -0.327 3.840 4.170 -0.004 0.000 0.245 124 I C 2.502 178.706 176.117 0.145 0.000 1.100 124 I CA 0.796 62.183 61.300 0.144 0.000 1.374 124 I CB -0.279 37.804 38.000 0.139 0.000 1.057 124 I HN 0.401 nan 8.210 nan 0.000 0.413 125 C N 0.308 119.662 119.300 0.090 0.000 2.436 125 C HA -0.259 4.198 4.460 -0.004 0.000 0.277 125 C C 2.905 177.856 174.990 -0.065 0.000 1.241 125 C CA 0.939 59.933 59.018 -0.039 0.000 1.721 125 C CB -0.898 26.735 27.740 -0.178 0.000 2.043 125 C HN 0.562 nan 8.230 nan 0.000 0.472 126 Y N 0.557 120.658 120.300 -0.331 0.000 2.145 126 Y HA -0.081 4.467 4.550 -0.004 0.000 0.286 126 Y C 2.073 177.870 175.900 -0.172 0.000 1.145 126 Y CA 1.728 59.515 58.100 -0.522 0.000 1.148 126 Y CB -0.965 37.179 38.460 -0.526 0.000 0.981 126 Y HN 0.342 nan 8.280 nan 0.000 0.507 127 F N -0.639 119.256 119.950 -0.091 0.000 2.102 127 F HA -0.208 4.316 4.527 -0.004 0.000 0.298 127 F C 2.357 178.067 175.800 -0.149 0.000 1.105 127 F CA 1.264 59.173 58.000 -0.151 0.000 1.239 127 F CB -1.542 37.433 39.000 -0.041 0.000 0.991 127 F HN 0.159 nan 8.300 nan 0.000 0.474 128 L N -0.757 120.543 121.223 0.128 0.000 2.046 128 L HA -0.249 4.089 4.340 -0.004 0.000 0.208 128 L C 2.351 179.219 176.870 -0.003 0.000 1.077 128 L CA 1.680 56.554 54.840 0.056 0.000 0.747 128 L CB -1.281 40.851 42.059 0.121 0.000 0.896 128 L HN 0.209 nan 8.230 nan 0.000 0.432 129 Y N 0.436 120.659 120.300 -0.128 0.000 2.081 129 Y HA -0.342 4.206 4.550 -0.004 0.000 0.280 129 Y C 2.577 178.391 175.900 -0.142 0.000 1.163 129 Y CA 2.399 60.410 58.100 -0.148 0.000 1.135 129 Y CB -0.479 37.790 38.460 -0.318 0.000 0.970 129 Y HN 0.395 nan 8.280 nan 0.000 0.498 130 Q N -0.128 119.482 119.800 -0.317 0.000 2.084 130 Q HA -0.183 4.154 4.340 -0.004 0.000 0.202 130 Q C 2.385 178.233 176.000 -0.254 0.000 0.978 130 Q CA 2.038 57.641 55.803 -0.332 0.000 0.844 130 Q CB -0.246 28.313 28.738 -0.297 0.000 0.898 130 Q HN 0.571 nan 8.270 nan 0.000 0.426 131 I N 0.681 121.134 120.570 -0.195 0.000 2.127 131 I HA -0.323 3.844 4.170 -0.004 0.000 0.241 131 I C 2.229 178.228 176.117 -0.197 0.000 1.075 131 I CA 1.338 62.533 61.300 -0.175 0.000 1.334 131 I CB -0.346 37.570 38.000 -0.141 0.000 1.040 131 I HN 0.217 nan 8.210 nan 0.000 0.405 132 L N 0.058 121.159 121.223 -0.204 0.000 2.141 132 L HA -0.166 4.172 4.340 -0.004 0.000 0.209 132 L C 2.750 179.482 176.870 -0.230 0.000 1.094 132 L CA 1.028 55.752 54.840 -0.193 0.000 0.763 132 L CB -0.539 41.437 42.059 -0.139 0.000 0.908 132 L HN 0.214 nan 8.230 nan 0.000 0.437 133 R N 0.295 120.589 120.500 -0.344 0.000 2.096 133 R HA -0.129 4.208 4.340 -0.004 0.000 0.235 133 R C 2.235 178.423 176.300 -0.186 0.000 1.127 133 R CA 1.442 57.373 56.100 -0.282 0.000 0.968 133 R CB -0.365 29.679 30.300 -0.426 0.000 0.861 133 R HN 0.365 nan 8.270 nan 0.000 0.440 134 G N 0.837 109.508 108.800 -0.216 0.000 2.394 134 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.215 134 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.215 134 G C 1.249 175.979 174.900 -0.285 0.000 1.165 134 G CA 0.379 45.284 45.100 -0.325 0.000 0.784 134 G HN 0.279 nan 8.290 nan 0.000 0.535 135 L N 0.927 122.009 121.223 -0.234 0.000 2.131 135 L HA 0.072 4.410 4.340 -0.004 0.000 0.210 135 L C 2.627 179.313 176.870 -0.306 0.000 1.092 135 L CA 2.122 56.786 54.840 -0.293 0.000 0.759 135 L CB -0.410 41.441 42.059 -0.346 0.000 0.903 135 L HN 0.255 nan 8.230 nan 0.000 0.435 136 K N -1.804 118.479 120.400 -0.194 0.000 2.097 136 K HA -0.272 4.045 4.320 -0.004 0.000 0.206 136 K C 2.241 178.802 176.600 -0.065 0.000 1.049 136 K CA 1.794 58.029 56.287 -0.086 0.000 0.933 136 K CB -0.384 32.103 32.500 -0.022 0.000 0.717 136 K HN 0.430 nan 8.250 nan 0.000 0.442 137 Y N 1.434 121.560 120.300 -0.289 0.000 2.133 137 Y HA -0.154 4.394 4.550 -0.005 0.000 0.287 137 Y C 1.886 177.589 175.900 -0.329 0.000 1.134 137 Y CA 1.632 59.528 58.100 -0.340 0.000 1.133 137 Y CB -0.194 37.876 38.460 -0.650 0.000 0.987 137 Y HN -0.034 nan 8.280 nan 0.000 0.502 138 I N -0.185 120.326 120.570 -0.098 0.000 2.113 138 I HA -0.459 3.709 4.170 -0.004 0.000 0.242 138 I C 2.334 178.551 176.117 0.167 0.000 1.064 138 I CA 2.203 63.516 61.300 0.021 0.000 1.320 138 I CB -0.739 37.414 38.000 0.255 0.000 1.028 138 I HN 0.389 nan 8.210 nan 0.000 0.406 139 H N -0.065 119.023 119.070 0.030 0.000 2.389 139 H HA -0.128 4.425 4.556 -0.004 0.000 0.299 139 H C 2.531 177.857 175.328 -0.003 0.000 1.081 139 H CA 1.222 57.297 56.048 0.046 0.000 1.345 139 H CB 0.052 29.841 29.762 0.045 0.000 1.393 139 H HN 0.423 nan 8.280 nan 0.000 0.520 140 S N 0.687 116.408 115.700 0.035 0.000 2.442 140 S HA -0.083 4.384 4.470 -0.004 0.000 0.236 140 S C 2.061 176.614 174.600 -0.079 0.000 1.007 140 S CA 0.714 58.880 58.200 -0.057 0.000 0.965 140 S CB -0.049 63.056 63.200 -0.157 0.000 0.773 140 S HN 0.410 nan 8.310 nan 0.000 0.504 141 A N 1.431 124.203 122.820 -0.081 0.000 2.278 141 A HA 0.310 4.628 4.320 -0.004 0.000 0.212 141 A C 0.951 178.656 177.584 0.203 0.000 1.213 141 A CA 0.238 52.311 52.037 0.060 0.000 0.840 141 A CB -0.949 18.170 19.000 0.197 0.000 0.866 141 A HN 0.728 nan 8.150 nan 0.000 0.489 142 N N -1.044 117.749 118.700 0.154 0.000 2.780 142 N HA -0.143 4.594 4.740 -0.004 0.000 0.248 142 N C -0.954 174.676 175.510 0.201 0.000 1.102 142 N CA 0.535 53.676 53.050 0.151 0.000 0.697 142 N CB -0.936 37.633 38.487 0.136 0.000 1.028 142 N HN 0.185 nan 8.380 nan 0.000 0.554 143 V N 1.695 121.769 119.914 0.267 0.000 2.769 143 V HA 0.600 4.717 4.120 -0.004 0.000 0.312 143 V C 0.256 176.545 176.094 0.324 0.000 1.061 143 V CA -0.672 61.798 62.300 0.285 0.000 0.931 143 V CB 2.079 34.128 31.823 0.377 0.000 1.010 143 V HN 0.121 nan 8.190 nan 0.000 0.433 144 L N 3.337 124.713 121.223 0.255 0.000 2.313 144 L HA 0.509 4.846 4.340 -0.004 0.000 0.283 144 L C 1.233 178.264 176.870 0.268 0.000 1.013 144 L CA -0.637 54.371 54.840 0.281 0.000 0.816 144 L CB 1.410 43.585 42.059 0.194 0.000 1.236 144 L HN 0.750 nan 8.230 nan 0.000 0.419 145 H N 4.199 123.383 119.070 0.190 0.000 2.276 145 H HA -0.050 4.504 4.556 -0.004 0.000 0.301 145 H C 0.808 176.130 175.328 -0.010 0.000 1.073 145 H CA 2.155 58.205 56.048 0.003 0.000 1.311 145 H CB 0.501 30.167 29.762 -0.159 0.000 1.379 145 H HN 0.666 nan 8.280 nan 0.000 0.494 146 R N -0.922 119.730 120.500 0.253 0.000 3.785 146 R HA -0.168 4.170 4.340 -0.004 0.000 0.476 146 R C -0.404 176.018 176.300 0.202 0.000 0.905 146 R CA 1.183 57.410 56.100 0.212 0.000 1.412 146 R CB -1.527 28.859 30.300 0.142 0.000 2.077 146 R HN 0.329 nan 8.270 nan 0.000 0.504 147 D N 0.450 121.045 120.400 0.325 0.000 2.940 147 D HA 0.260 4.897 4.640 -0.004 0.000 0.366 147 D C -0.670 175.676 176.300 0.077 0.000 1.446 147 D CA -0.190 53.910 54.000 0.168 0.000 0.780 147 D CB 0.362 41.181 40.800 0.030 0.000 1.206 147 D HN 0.103 nan 8.370 nan 0.000 0.454 148 L N 1.802 122.990 121.223 -0.057 0.000 2.360 148 L HA 0.333 4.671 4.340 -0.004 0.000 0.276 148 L C 0.497 177.159 176.870 -0.347 0.000 1.121 148 L CA 0.332 54.976 54.840 -0.326 0.000 0.845 148 L CB 0.416 42.294 42.059 -0.302 0.000 1.143 148 L HN 0.089 nan 8.230 nan 0.000 0.452 149 K N 2.033 122.158 120.400 -0.458 0.000 2.607 149 K HA 0.402 4.719 4.320 -0.004 0.000 0.287 149 K C -2.773 173.571 176.600 -0.426 0.000 0.996 149 K CA -1.569 54.268 56.287 -0.751 0.000 0.876 149 K CB 1.125 33.088 32.500 -0.895 0.000 1.496 149 K HN -0.102 nan 8.250 nan 0.000 0.415 150 P HA -0.294 nan 4.420 nan 0.000 0.217 150 P C 1.327 178.584 177.300 -0.071 0.000 1.151 150 P CA 2.156 65.182 63.100 -0.122 0.000 0.849 150 P CB 0.044 31.758 31.700 0.023 0.000 0.787 151 S N -1.955 113.712 115.700 -0.056 0.000 2.515 151 S HA -0.072 4.396 4.470 -0.004 0.000 0.231 151 S C 1.445 175.966 174.600 -0.132 0.000 0.987 151 S CA 0.913 59.062 58.200 -0.084 0.000 0.936 151 S CB -1.341 61.722 63.200 -0.227 0.000 0.766 151 S HN 0.214 nan 8.310 nan 0.000 0.528 152 N N 0.362 118.961 118.700 -0.168 0.000 2.235 152 N HA 0.342 5.079 4.740 -0.004 0.000 0.209 152 N C -1.042 174.367 175.510 -0.168 0.000 1.122 152 N CA -0.095 52.858 53.050 -0.162 0.000 0.845 152 N CB 0.286 38.661 38.487 -0.187 0.000 1.004 152 N HN 0.373 nan 8.380 nan 0.000 0.499 153 L N 2.011 123.136 121.223 -0.164 0.000 2.324 153 L HA 0.429 4.767 4.340 -0.004 0.000 0.274 153 L C -0.578 176.205 176.870 -0.146 0.000 1.012 153 L CA -0.568 54.169 54.840 -0.171 0.000 0.859 153 L CB 1.350 43.277 42.059 -0.220 0.000 1.224 153 L HN -0.061 nan 8.230 nan 0.000 0.429 154 L N 4.201 125.363 121.223 -0.102 0.000 2.417 154 L HA 0.471 4.808 4.340 -0.004 0.000 0.268 154 L C -0.282 176.532 176.870 -0.093 0.000 1.158 154 L CA -0.122 54.670 54.840 -0.079 0.000 0.819 154 L CB 0.825 42.861 42.059 -0.040 0.000 1.112 154 L HN 0.457 nan 8.230 nan 0.000 0.458 155 L N 2.157 123.335 121.223 -0.075 0.000 2.409 155 L HA 0.478 4.815 4.340 -0.004 0.000 0.262 155 L C -0.735 176.136 176.870 0.001 0.000 0.992 155 L CA -0.821 53.987 54.840 -0.054 0.000 0.817 155 L CB 2.225 44.218 42.059 -0.110 0.000 1.350 155 L HN 0.698 nan 8.230 nan 0.000 0.411 156 N N -1.846 116.879 118.700 0.041 0.000 2.619 156 N HA 0.283 5.021 4.740 -0.004 0.000 0.294 156 N C 0.617 176.175 175.510 0.079 0.000 1.279 156 N CA -0.262 52.818 53.050 0.050 0.000 0.867 156 N CB 0.416 38.933 38.487 0.051 0.000 1.329 156 N HN 0.589 nan 8.380 nan 0.000 0.557 157 T N -4.226 110.370 114.554 0.071 0.000 2.918 157 T HA -0.158 4.189 4.350 -0.004 0.000 0.271 157 T C 0.893 175.655 174.700 0.103 0.000 1.104 157 T CA 1.633 63.781 62.100 0.079 0.000 1.114 157 T CB -1.158 67.747 68.868 0.061 0.000 0.855 157 T HN 0.721 nan 8.240 nan 0.000 0.518 158 T N -1.864 112.758 114.554 0.114 0.000 3.214 158 T HA 0.407 4.754 4.350 -0.004 0.000 0.264 158 T C 0.938 175.760 174.700 0.203 0.000 1.012 158 T CA -0.145 62.035 62.100 0.132 0.000 0.901 158 T CB -0.997 67.934 68.868 0.105 0.000 1.070 158 T HN 0.487 nan 8.240 nan 0.000 0.561 159 C N 1.501 120.957 119.300 0.260 0.000 4.400 159 C HA -0.139 4.319 4.460 -0.004 0.000 0.275 159 C C 0.201 175.413 174.990 0.370 0.000 1.391 159 C CA 0.142 59.416 59.018 0.426 0.000 1.816 159 C CB -2.211 25.796 27.740 0.445 0.000 1.404 159 C HN 0.640 nan 8.230 nan 0.000 0.754 160 D N 0.630 121.158 120.400 0.214 0.000 2.371 160 D HA 0.458 5.096 4.640 -0.004 0.000 0.256 160 D C -0.043 176.286 176.300 0.049 0.000 1.193 160 D CA 0.397 54.466 54.000 0.115 0.000 0.881 160 D CB 0.705 41.556 40.800 0.086 0.000 1.143 160 D HN 0.581 nan 8.370 nan 0.000 0.473 161 L N 2.595 123.808 121.223 -0.018 0.000 2.317 161 L HA 0.414 4.751 4.340 -0.004 0.000 0.281 161 L C -0.571 176.264 176.870 -0.058 0.000 1.024 161 L CA -0.570 54.227 54.840 -0.073 0.000 0.810 161 L CB 0.847 42.831 42.059 -0.125 0.000 1.240 161 L HN 0.106 nan 8.230 nan 0.000 0.427 162 K N 6.304 126.675 120.400 -0.049 0.000 2.443 162 K HA 0.487 4.804 4.320 -0.004 0.000 0.252 162 K C -1.159 175.436 176.600 -0.007 0.000 0.933 162 K CA -0.675 55.608 56.287 -0.006 0.000 0.792 162 K CB 2.518 35.030 32.500 0.019 0.000 1.185 162 K HN 0.532 nan 8.250 nan 0.000 0.425 163 I N 2.741 123.329 120.570 0.030 0.000 2.575 163 I HA 0.158 4.325 4.170 -0.004 0.000 0.285 163 I C 0.756 176.987 176.117 0.190 0.000 1.085 163 I CA -0.409 60.903 61.300 0.020 0.000 1.403 163 I CB 0.462 38.465 38.000 0.005 0.000 1.409 163 I HN 0.765 nan 8.210 nan 0.000 0.557 164 C N 2.480 121.849 119.300 0.116 0.000 3.307 164 C HA 0.606 5.064 4.460 -0.004 0.000 0.350 164 C C -0.329 174.754 174.990 0.155 0.000 1.549 164 C CA -0.720 58.443 59.018 0.242 0.000 1.396 164 C CB 1.500 29.306 27.740 0.110 0.000 1.970 164 C HN 0.917 nan 8.230 nan 0.000 0.441 165 D N -0.310 120.194 120.400 0.173 0.000 3.187 165 D HA -0.155 4.483 4.640 -0.004 0.000 0.244 165 D C -0.703 175.490 176.300 -0.179 0.000 1.114 165 D CA 0.446 54.464 54.000 0.030 0.000 0.920 165 D CB -1.214 39.563 40.800 -0.038 0.000 0.970 165 D HN 0.583 nan 8.370 nan 0.000 0.418 166 F N 0.001 119.854 119.950 -0.161 0.000 2.898 166 F HA 0.394 4.919 4.527 -0.004 0.000 0.290 166 F C 2.147 177.800 175.800 -0.246 0.000 1.195 166 F CA 0.146 57.960 58.000 -0.310 0.000 1.387 166 F CB 0.546 39.425 39.000 -0.201 0.000 0.976 166 F HN 0.304 nan 8.300 nan 0.000 0.510 167 G N -0.321 108.414 108.800 -0.109 0.000 2.534 167 G HA2 -0.088 3.870 3.960 -0.004 0.000 0.217 167 G HA3 -0.088 3.870 3.960 -0.004 0.000 0.217 167 G C 1.267 176.090 174.900 -0.130 0.000 1.128 167 G CA 0.446 45.488 45.100 -0.097 0.000 0.784 167 G HN 0.430 nan 8.290 nan 0.000 0.542 168 L N 0.462 121.573 121.223 -0.187 0.000 2.959 168 L HA 0.432 4.770 4.340 -0.004 0.000 0.259 168 L C 1.268 178.048 176.870 -0.150 0.000 1.185 168 L CA -0.592 54.147 54.840 -0.168 0.000 0.998 168 L CB 0.545 42.496 42.059 -0.180 0.000 1.337 168 L HN 0.148 nan 8.230 nan 0.000 0.555 169 A N 0.829 123.551 122.820 -0.163 0.000 2.407 169 A HA 0.593 4.911 4.320 -0.004 0.000 0.248 169 A C 0.031 177.576 177.584 -0.065 0.000 1.082 169 A CA 0.078 52.066 52.037 -0.081 0.000 0.785 169 A CB 0.334 19.353 19.000 0.031 0.000 1.020 169 A HN 0.183 nan 8.150 nan 0.000 0.489 170 R N 0.684 121.181 120.500 -0.005 0.000 2.808 170 R HA 0.474 4.812 4.340 -0.004 0.000 0.272 170 R C -1.310 175.009 176.300 0.031 0.000 0.995 170 R CA -0.929 55.144 56.100 -0.045 0.000 0.917 170 R CB 1.535 31.790 30.300 -0.076 0.000 1.217 170 R HN 0.454 nan 8.270 nan 0.000 0.471 171 V N 2.124 122.064 119.914 0.043 0.000 2.508 171 V HA 0.190 4.307 4.120 -0.004 0.000 0.281 171 V C 0.848 176.968 176.094 0.044 0.000 1.041 171 V CA -0.520 61.849 62.300 0.115 0.000 1.016 171 V CB 0.945 32.886 31.823 0.196 0.000 0.984 171 V HN 0.879 nan 8.190 nan 0.000 0.478 172 A N 4.259 127.125 122.820 0.076 0.000 2.609 172 A HA 0.181 4.499 4.320 -0.004 0.000 0.232 172 A C 0.464 178.082 177.584 0.057 0.000 1.041 172 A CA 0.548 52.622 52.037 0.062 0.000 0.753 172 A CB -0.114 18.916 19.000 0.050 0.000 0.966 172 A HN 0.931 nan 8.150 nan 0.000 0.510 173 D N 1.937 122.392 120.400 0.092 0.000 2.934 173 D HA 0.299 4.937 4.640 -0.004 0.000 0.249 173 D C -2.276 174.155 176.300 0.218 0.000 1.293 173 D CA -1.011 53.075 54.000 0.142 0.000 0.812 173 D CB 0.688 41.530 40.800 0.069 0.000 1.439 173 D HN 0.115 nan 8.370 nan 0.000 0.555 174 P HA -0.055 nan 4.420 nan 0.000 0.219 174 P C 0.754 178.096 177.300 0.069 0.000 1.146 174 P CA 0.897 64.063 63.100 0.109 0.000 0.808 174 P CB 0.475 32.217 31.700 0.071 0.000 0.779 175 D N -1.993 118.405 120.400 -0.003 0.000 2.183 175 D HA -0.098 4.540 4.640 -0.004 0.000 0.203 175 D C 0.961 177.092 176.300 -0.282 0.000 0.969 175 D CA 1.134 55.020 54.000 -0.189 0.000 0.842 175 D CB -0.626 39.960 40.800 -0.357 0.000 0.957 175 D HN 0.377 nan 8.370 nan 0.000 0.484 176 H N 0.071 119.240 119.070 0.165 0.000 2.591 176 H HA 0.151 4.704 4.556 -0.004 0.000 0.302 176 H C 0.308 175.793 175.328 0.260 0.000 1.163 176 H CA 0.032 56.202 56.048 0.204 0.000 1.049 176 H CB 0.487 30.375 29.762 0.211 0.000 1.543 176 H HN 0.056 nan 8.280 nan 0.000 0.523 177 D N -0.222 120.302 120.400 0.206 0.000 2.366 177 D HA -0.072 4.565 4.640 -0.004 0.000 0.205 177 D C 0.741 177.032 176.300 -0.015 0.000 1.022 177 D CA 0.139 54.178 54.000 0.065 0.000 0.868 177 D CB 0.350 41.190 40.800 0.066 0.000 0.953 177 D HN 0.393 nan 8.370 nan 0.000 0.514 178 H N -0.588 118.476 119.070 -0.010 0.000 2.652 178 H HA 0.458 5.011 4.556 -0.004 0.000 0.349 178 H C -0.268 175.049 175.328 -0.018 0.000 1.099 178 H CA 0.522 56.559 56.048 -0.018 0.000 1.417 178 H CB 0.855 30.621 29.762 0.008 0.000 1.457 178 H HN -0.132 nan 8.280 nan 0.000 0.568 179 T N 2.218 116.389 114.554 -0.637 0.000 2.731 179 T HA 0.494 4.842 4.350 -0.004 0.000 0.300 179 T C 0.015 174.473 174.700 -0.404 0.000 1.283 179 T CA -0.163 61.737 62.100 -0.333 0.000 1.005 179 T CB 0.552 69.300 68.868 -0.200 0.000 1.420 179 T HN 0.859 nan 8.240 nan 0.000 0.503 180 G N 0.487 109.207 108.800 -0.132 0.000 2.651 180 G HA2 0.463 4.420 3.960 -0.004 0.000 0.260 180 G HA3 0.463 4.420 3.960 -0.004 0.000 0.260 180 G C -0.743 174.172 174.900 0.025 0.000 1.216 180 G CA -0.426 44.660 45.100 -0.024 0.000 0.913 180 G HN 0.548 nan 8.290 nan 0.000 0.535 181 F N 0.375 120.288 119.950 -0.062 0.000 2.456 181 F HA 0.402 4.926 4.527 -0.004 0.000 0.358 181 F C 1.039 176.805 175.800 -0.057 0.000 1.095 181 F CA -0.925 57.048 58.000 -0.045 0.000 1.216 181 F CB 0.116 39.108 39.000 -0.014 0.000 1.125 181 F HN 0.381 nan 8.300 nan 0.000 0.549 182 L N 3.910 124.833 121.223 -0.499 0.000 3.754 182 L HA -0.213 4.124 4.340 -0.004 0.000 0.410 182 L C -0.234 176.386 176.870 -0.416 0.000 1.230 182 L CA 0.292 54.765 54.840 -0.611 0.000 0.901 182 L CB -2.577 38.974 42.059 -0.847 0.000 1.982 182 L HN 0.690 nan 8.230 nan 0.000 0.822 183 T N 1.257 115.715 114.554 -0.160 0.000 2.780 183 T HA 0.291 4.638 4.350 -0.004 0.000 0.294 183 T C 0.610 175.295 174.700 -0.025 0.000 0.949 183 T CA -0.542 61.496 62.100 -0.103 0.000 1.074 183 T CB 1.120 69.950 68.868 -0.064 0.000 0.910 183 T HN 0.303 nan 8.240 nan 0.000 0.501 184 E N 3.217 123.375 120.200 -0.070 0.000 2.442 184 E HA -0.024 4.323 4.350 -0.004 0.000 0.262 184 E C -1.066 175.667 176.600 0.222 0.000 1.004 184 E CA -0.017 56.400 56.400 0.028 0.000 0.928 184 E CB 0.452 30.133 29.700 -0.031 0.000 0.937 184 E HN 0.553 nan 8.360 nan 0.000 0.446 185 Y N 1.311 121.671 120.300 0.099 0.000 2.545 185 Y HA 0.242 4.789 4.550 -0.004 0.000 0.348 185 Y C 0.482 176.407 175.900 0.043 0.000 1.002 185 Y CA -1.029 57.107 58.100 0.059 0.000 1.039 185 Y CB 1.945 40.440 38.460 0.058 0.000 1.271 185 Y HN 0.296 nan 8.280 nan 0.000 0.467 186 V N 0.353 120.003 119.914 -0.441 0.000 3.644 186 V HA 0.506 4.623 4.120 -0.004 0.000 0.267 186 V C 0.909 176.809 176.094 -0.323 0.000 1.277 186 V CA 0.239 62.354 62.300 -0.309 0.000 1.096 186 V CB -0.748 30.915 31.823 -0.266 0.000 0.828 186 V HN 0.728 nan 8.190 nan 0.000 0.446 187 A N 1.082 123.587 122.820 -0.525 0.000 2.386 187 A HA 0.457 4.774 4.320 -0.004 0.000 0.248 187 A C 0.761 178.352 177.584 0.012 0.000 1.082 187 A CA 0.205 52.130 52.037 -0.186 0.000 0.789 187 A CB -0.316 18.677 19.000 -0.012 0.000 1.025 187 A HN 0.415 nan 8.150 nan 0.000 0.490 188 T N 2.525 117.097 114.554 0.031 0.000 2.822 188 T HA 0.002 4.349 4.350 -0.004 0.000 0.288 188 T C 1.591 176.375 174.700 0.140 0.000 0.991 188 T CA 0.325 62.452 62.100 0.046 0.000 1.176 188 T CB 0.106 69.014 68.868 0.065 0.000 0.951 188 T HN 0.726 nan 8.240 nan 0.000 0.526 189 R N 2.317 122.846 120.500 0.048 0.000 2.136 189 R HA -0.182 4.156 4.340 -0.004 0.000 0.242 189 R C 1.665 178.090 176.300 0.208 0.000 1.131 189 R CA 2.152 58.311 56.100 0.097 0.000 0.937 189 R CB -0.185 30.149 30.300 0.058 0.000 0.863 189 R HN 0.717 nan 8.270 nan 0.000 0.435 190 W N -0.514 120.762 121.300 -0.040 0.000 2.359 190 W HA -0.165 4.493 4.660 -0.004 0.000 0.275 190 W C 1.204 177.502 176.519 -0.368 0.000 1.217 190 W CA 0.709 57.891 57.345 -0.273 0.000 1.196 190 W CB -0.718 28.426 29.460 -0.526 0.000 1.129 190 W HN 0.294 nan 8.180 nan 0.000 0.566 191 Y N -0.747 119.785 120.300 0.387 0.000 2.607 191 Y HA 0.301 4.848 4.550 -0.004 0.000 0.266 191 Y C 0.919 177.047 175.900 0.380 0.000 1.178 191 Y CA -0.742 57.585 58.100 0.377 0.000 1.226 191 Y CB -0.468 38.144 38.460 0.252 0.000 1.144 191 Y HN -0.360 nan 8.280 nan 0.000 0.528 192 R N 1.307 122.006 120.500 0.333 0.000 2.340 192 R HA 0.539 4.876 4.340 -0.004 0.000 0.300 192 R C 0.345 176.543 176.300 -0.169 0.000 1.069 192 R CA -0.332 55.842 56.100 0.123 0.000 0.984 192 R CB 0.768 31.081 30.300 0.022 0.000 1.003 192 R HN 0.232 nan 8.270 nan 0.000 0.459 193 A N 5.197 127.762 122.820 -0.425 0.000 2.425 193 A HA 0.176 4.493 4.320 -0.004 0.000 0.242 193 A C -1.355 175.666 177.584 -0.940 0.000 1.077 193 A CA -1.235 50.113 52.037 -1.148 0.000 0.781 193 A CB 0.013 18.583 19.000 -0.716 0.000 1.020 193 A HN 0.575 nan 8.150 nan 0.000 0.494 194 P HA -0.222 nan 4.420 nan 0.000 0.216 194 P C 0.992 177.958 177.300 -0.558 0.000 1.150 194 P CA 1.656 64.309 63.100 -0.746 0.000 0.837 194 P CB -0.023 31.194 31.700 -0.806 0.000 0.786 195 E N -0.133 119.702 120.200 -0.609 0.000 2.338 195 E HA -0.118 4.230 4.350 -0.004 0.000 0.197 195 E C 1.866 178.255 176.600 -0.352 0.000 1.007 195 E CA 0.721 56.866 56.400 -0.424 0.000 0.849 195 E CB -0.789 28.669 29.700 -0.403 0.000 0.774 195 E HN 0.228 nan 8.360 nan 0.000 0.506 196 I N 0.489 120.800 120.570 -0.431 0.000 2.439 196 I HA -0.128 4.039 4.170 -0.004 0.000 0.251 196 I C 1.805 177.734 176.117 -0.313 0.000 1.139 196 I CA 0.978 61.998 61.300 -0.467 0.000 1.438 196 I CB -0.449 37.153 38.000 -0.662 0.000 1.085 196 I HN 0.134 nan 8.210 nan 0.000 0.427 197 M N -0.778 118.644 119.600 -0.297 0.000 2.495 197 M HA 0.017 4.494 4.480 -0.004 0.000 0.237 197 M C 1.454 177.806 176.300 0.086 0.000 1.131 197 M CA 0.763 55.947 55.300 -0.192 0.000 1.032 197 M CB 0.047 32.411 32.600 -0.393 0.000 1.513 197 M HN 0.017 nan 8.290 nan 0.000 0.488 198 L N -0.207 121.034 121.223 0.029 0.000 2.453 198 L HA 0.251 4.589 4.340 -0.004 0.000 0.190 198 L C 1.205 178.123 176.870 0.079 0.000 1.093 198 L CA 1.441 56.375 54.840 0.157 0.000 0.834 198 L CB -0.418 41.667 42.059 0.043 0.000 1.090 198 L HN 0.551 nan 8.230 nan 0.000 0.489 199 N N -3.235 115.413 118.700 -0.087 0.000 1.872 199 N HA 0.007 4.745 4.740 -0.004 0.000 0.223 199 N C 0.070 175.396 175.510 -0.307 0.000 1.424 199 N CA 0.008 52.923 53.050 -0.224 0.000 0.710 199 N CB 0.531 38.935 38.487 -0.139 0.000 1.074 199 N HN 0.061 nan 8.380 nan 0.000 0.544 200 S N 0.648 116.192 115.700 -0.261 0.000 2.525 200 S HA 0.347 4.815 4.470 -0.004 0.000 0.290 200 S C 0.605 174.993 174.600 -0.355 0.000 1.152 200 S CA -0.547 57.484 58.200 -0.281 0.000 1.072 200 S CB 1.937 64.974 63.200 -0.271 0.000 1.027 200 S HN 0.227 nan 8.310 nan 0.000 0.500 201 K N 2.559 122.711 120.400 -0.413 0.000 2.444 201 K HA 0.195 4.512 4.320 -0.004 0.000 0.193 201 K C 1.103 177.349 176.600 -0.591 0.000 1.024 201 K CA 0.522 56.441 56.287 -0.615 0.000 1.077 201 K CB -0.083 31.777 32.500 -1.066 0.000 0.833 201 K HN 1.034 nan 8.250 nan 0.000 0.517 202 G N 1.335 109.913 108.800 -0.371 0.000 2.198 202 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.257 202 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.257 202 G C -0.075 174.928 174.900 0.172 0.000 1.042 202 G CA -0.096 44.932 45.100 -0.119 0.000 0.791 202 G HN 0.277 nan 8.290 nan 0.000 0.502 203 Y N 0.604 120.928 120.300 0.039 0.000 2.625 203 Y HA 0.404 4.951 4.550 -0.004 0.000 0.285 203 Y C 1.394 177.312 175.900 0.031 0.000 1.168 203 Y CA -0.399 57.735 58.100 0.057 0.000 1.250 203 Y CB 0.008 38.515 38.460 0.079 0.000 1.130 203 Y HN 0.163 nan 8.280 nan 0.000 0.526 204 T N -0.500 114.136 114.554 0.137 0.000 2.863 204 T HA 0.216 4.563 4.350 -0.004 0.000 0.285 204 T C 1.085 175.788 174.700 0.006 0.000 1.009 204 T CA -0.781 61.349 62.100 0.050 0.000 0.989 204 T CB 2.101 70.971 68.868 0.004 0.000 1.004 204 T HN 0.042 nan 8.240 nan 0.000 0.455 205 K N 1.198 121.551 120.400 -0.079 0.000 2.160 205 K HA -0.142 4.176 4.320 -0.004 0.000 0.206 205 K C 2.353 178.949 176.600 -0.007 0.000 1.047 205 K CA 1.723 57.874 56.287 -0.227 0.000 0.930 205 K CB -0.113 32.124 32.500 -0.439 0.000 0.720 205 K HN 0.663 nan 8.250 nan 0.000 0.450 206 S N 0.850 116.560 115.700 0.017 0.000 2.465 206 S HA -0.163 4.304 4.470 -0.004 0.000 0.241 206 S C 1.852 176.519 174.600 0.110 0.000 1.000 206 S CA 0.895 59.135 58.200 0.066 0.000 0.964 206 S CB -0.304 62.896 63.200 -0.001 0.000 0.763 206 S HN 0.150 nan 8.310 nan 0.000 0.512 207 I N 2.515 123.137 120.570 0.087 0.000 2.394 207 I HA -0.110 4.058 4.170 -0.004 0.000 0.251 207 I C 1.699 177.944 176.117 0.212 0.000 1.136 207 I CA 1.276 62.640 61.300 0.107 0.000 1.425 207 I CB -0.220 37.820 38.000 0.068 0.000 1.079 207 I HN 0.139 nan 8.210 nan 0.000 0.425 208 D N -0.043 120.499 120.400 0.237 0.000 2.194 208 D HA -0.052 4.586 4.640 -0.004 0.000 0.204 208 D C 2.253 178.667 176.300 0.190 0.000 0.964 208 D CA 0.860 55.002 54.000 0.237 0.000 0.846 208 D CB 0.027 41.021 40.800 0.322 0.000 0.962 208 D HN 0.188 nan 8.370 nan 0.000 0.490 209 I N 0.508 121.204 120.570 0.210 0.000 2.286 209 I HA -0.214 3.954 4.170 -0.004 0.000 0.248 209 I C 2.313 178.517 176.117 0.145 0.000 1.115 209 I CA 0.719 62.105 61.300 0.143 0.000 1.392 209 I CB -0.943 37.144 38.000 0.144 0.000 1.065 209 I HN 0.282 nan 8.210 nan 0.000 0.418 210 W N 1.871 123.206 121.300 0.059 0.000 2.358 210 W HA -0.204 4.453 4.660 -0.004 0.000 0.303 210 W C 2.493 179.084 176.519 0.121 0.000 1.208 210 W CA 1.650 59.041 57.345 0.076 0.000 1.274 210 W CB -0.255 29.236 29.460 0.051 0.000 1.138 210 W HN 0.087 nan 8.180 nan 0.000 0.515 211 S N 0.771 116.674 115.700 0.340 0.000 2.368 211 S HA -0.188 4.280 4.470 -0.004 0.000 0.225 211 S C 1.846 176.513 174.600 0.111 0.000 1.030 211 S CA 1.705 60.079 58.200 0.290 0.000 0.999 211 S CB -0.735 62.606 63.200 0.235 0.000 0.844 211 S HN 0.112 nan 8.310 nan 0.000 0.459 212 V N 1.685 121.613 119.914 0.023 0.000 2.490 212 V HA -0.146 3.971 4.120 -0.004 0.000 0.250 212 V C 2.568 178.601 176.094 -0.100 0.000 1.061 212 V CA 1.843 64.111 62.300 -0.053 0.000 1.064 212 V CB -1.461 30.322 31.823 -0.066 0.000 0.670 212 V HN 0.594 nan 8.190 nan 0.000 0.461 213 G N -1.296 107.407 108.800 -0.162 0.000 2.408 213 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.217 213 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.217 213 G C 1.698 176.436 174.900 -0.270 0.000 1.150 213 G CA 1.238 46.164 45.100 -0.290 0.000 0.776 213 G HN 0.544 nan 8.290 nan 0.000 0.542 214 C N 0.265 119.468 119.300 -0.163 0.000 2.446 214 C HA 0.094 4.551 4.460 -0.004 0.000 0.277 214 C C 2.815 177.848 174.990 0.071 0.000 1.275 214 C CA 0.333 59.340 59.018 -0.019 0.000 1.727 214 C CB -0.908 26.976 27.740 0.240 0.000 2.010 214 C HN 0.471 nan 8.230 nan 0.000 0.486 215 I N 0.282 120.907 120.570 0.093 0.000 2.315 215 I HA -0.196 3.972 4.170 -0.004 0.000 0.248 215 I C 2.554 178.644 176.117 -0.045 0.000 1.117 215 I CA 1.178 62.506 61.300 0.048 0.000 1.404 215 I CB -0.441 37.536 38.000 -0.038 0.000 1.071 215 I HN 0.353 nan 8.210 nan 0.000 0.419 216 L N 0.701 121.850 121.223 -0.122 0.000 1.994 216 L HA -0.232 4.105 4.340 -0.004 0.000 0.208 216 L C 2.790 179.488 176.870 -0.288 0.000 1.071 216 L CA 1.975 56.699 54.840 -0.194 0.000 0.745 216 L CB -0.484 41.414 42.059 -0.269 0.000 0.892 216 L HN 0.269 nan 8.230 nan 0.000 0.431 217 A N -0.442 122.170 122.820 -0.348 0.000 1.908 217 A HA -0.308 4.009 4.320 -0.004 0.000 0.218 217 A C 2.121 179.583 177.584 -0.204 0.000 1.181 217 A CA 2.031 53.796 52.037 -0.452 0.000 0.627 217 A CB -0.613 18.227 19.000 -0.267 0.000 0.818 217 A HN 0.589 nan 8.150 nan 0.000 0.445 218 E N -0.832 119.321 120.200 -0.078 0.000 2.110 218 E HA -0.152 4.195 4.350 -0.004 0.000 0.193 218 E C 2.032 178.634 176.600 0.003 0.000 0.988 218 E CA 1.264 57.672 56.400 0.013 0.000 0.804 218 E CB -0.172 29.585 29.700 0.095 0.000 0.745 218 E HN 0.654 nan 8.360 nan 0.000 0.458 219 M N -0.029 119.551 119.600 -0.034 0.000 2.296 219 M HA -0.109 4.368 4.480 -0.004 0.000 0.265 219 M C 2.027 178.313 176.300 -0.023 0.000 1.064 219 M CA 0.907 56.202 55.300 -0.009 0.000 1.109 219 M CB 0.049 32.658 32.600 0.016 0.000 1.396 219 M HN 0.218 nan 8.290 nan 0.000 0.430 220 L N -0.737 120.426 121.223 -0.100 0.000 2.156 220 L HA -0.116 4.221 4.340 -0.004 0.000 0.208 220 L C 2.125 179.059 176.870 0.108 0.000 1.095 220 L CA 1.221 56.002 54.840 -0.098 0.000 0.770 220 L CB -0.234 41.545 42.059 -0.467 0.000 0.914 220 L HN 0.351 nan 8.230 nan 0.000 0.439 221 S N -3.472 112.325 115.700 0.162 0.000 2.733 221 S HA 0.155 4.622 4.470 -0.004 0.000 0.247 221 S C 0.660 175.329 174.600 0.114 0.000 1.043 221 S CA 0.012 58.339 58.200 0.211 0.000 1.066 221 S CB 0.332 63.727 63.200 0.326 0.000 1.045 221 S HN 0.366 nan 8.310 nan 0.000 0.586 222 N N 0.597 119.343 118.700 0.077 0.000 2.900 222 N HA -0.158 4.579 4.740 -0.004 0.000 0.240 222 N C -0.126 175.399 175.510 0.024 0.000 0.953 222 N CA 1.349 54.423 53.050 0.040 0.000 0.950 222 N CB -0.667 37.847 38.487 0.045 0.000 1.102 222 N HN 0.423 nan 8.380 nan 0.000 0.593 223 R N 0.606 121.127 120.500 0.034 0.000 2.670 223 R HA 0.406 4.743 4.340 -0.004 0.000 0.289 223 R C -2.809 173.476 176.300 -0.026 0.000 0.965 223 R CA -1.910 54.188 56.100 -0.003 0.000 0.899 223 R CB 1.200 31.485 30.300 -0.026 0.000 1.173 223 R HN -0.119 nan 8.270 nan 0.000 0.456 224 P HA 0.016 nan 4.420 nan 0.000 0.267 224 P C 0.819 177.941 177.300 -0.297 0.000 1.209 224 P CA 0.143 63.138 63.100 -0.175 0.000 0.763 224 P CB 0.589 32.067 31.700 -0.370 0.000 0.816 225 I N 2.415 122.798 120.570 -0.311 0.000 2.315 225 I HA -0.132 4.036 4.170 -0.004 0.000 0.248 225 I C 0.139 175.903 176.117 -0.588 0.000 1.117 225 I CA 1.287 62.304 61.300 -0.472 0.000 1.404 225 I CB 0.122 37.733 38.000 -0.647 0.000 1.071 225 I HN 0.082 nan 8.210 nan 0.000 0.419 226 F N 2.480 122.312 119.950 -0.197 0.000 2.471 226 F HA 0.380 4.904 4.527 -0.004 0.000 0.318 226 F C -2.273 173.076 175.800 -0.751 0.000 1.308 226 F CA -3.008 54.843 58.000 -0.249 0.000 1.162 226 F CB 0.055 39.049 39.000 -0.009 0.000 1.383 226 F HN -0.036 nan 8.300 nan 0.000 0.552 227 P HA 0.131 nan 4.420 nan 0.000 0.237 227 P C 0.592 177.166 177.300 -1.211 0.000 1.788 227 P CA 0.270 62.331 63.100 -1.731 0.000 1.061 227 P CB 0.376 31.191 31.700 -1.474 0.000 1.967 228 G N 2.899 111.247 108.800 -0.754 0.000 2.406 228 G HA2 0.033 3.991 3.960 -0.004 0.000 0.251 228 G HA3 0.033 3.991 3.960 -0.004 0.000 0.251 228 G C 0.968 175.898 174.900 0.050 0.000 1.271 228 G CA -0.451 44.460 45.100 -0.315 0.000 0.859 228 G HN 0.155 nan 8.290 nan 0.000 0.540 229 K N 0.624 121.012 120.400 -0.020 0.000 2.103 229 K HA -0.004 4.314 4.320 -0.004 0.000 0.204 229 K C 0.625 177.296 176.600 0.118 0.000 1.052 229 K CA 1.281 57.614 56.287 0.077 0.000 0.945 229 K CB -0.047 32.502 32.500 0.080 0.000 0.722 229 K HN 0.913 nan 8.250 nan 0.000 0.443 230 H N -5.725 113.439 119.070 0.156 0.000 2.933 230 H HA 0.152 4.705 4.556 -0.004 0.000 0.310 230 H C 0.670 176.089 175.328 0.151 0.000 1.351 230 H CA -0.907 55.227 56.048 0.143 0.000 1.137 230 H CB 0.043 29.878 29.762 0.122 0.000 1.853 230 H HN -0.193 nan 8.280 nan 0.000 0.539 231 Y N 0.573 120.982 120.300 0.182 0.000 1.888 231 Y HA -0.352 4.195 4.550 -0.004 0.000 0.236 231 Y C 2.050 177.982 175.900 0.053 0.000 1.145 231 Y CA 2.604 60.752 58.100 0.080 0.000 1.055 231 Y CB -0.465 38.009 38.460 0.024 0.000 0.893 231 Y HN 0.588 nan 8.280 nan 0.000 0.506 232 L N -0.121 121.286 121.223 0.307 0.000 2.362 232 L HA -0.162 4.175 4.340 -0.004 0.000 0.219 232 L C 1.868 178.800 176.870 0.103 0.000 1.134 232 L CA 1.328 56.263 54.840 0.158 0.000 0.807 232 L CB -0.517 41.641 42.059 0.165 0.000 0.927 232 L HN 0.396 nan 8.230 nan 0.000 0.447 233 D N -0.362 120.032 120.400 -0.010 0.000 2.117 233 D HA -0.247 4.390 4.640 -0.004 0.000 0.198 233 D C 2.102 178.448 176.300 0.076 0.000 0.982 233 D CA 0.950 54.893 54.000 -0.094 0.000 0.828 233 D CB 0.224 40.703 40.800 -0.535 0.000 0.967 233 D HN 0.058 nan 8.370 nan 0.000 0.464 234 Q N -0.119 119.680 119.800 -0.002 0.000 2.077 234 Q HA -0.148 4.189 4.340 -0.004 0.000 0.206 234 Q C 2.037 178.045 176.000 0.013 0.000 0.989 234 Q CA 1.229 57.032 55.803 -0.000 0.000 0.853 234 Q CB -0.765 27.930 28.738 -0.071 0.000 0.907 234 Q HN 0.382 nan 8.270 nan 0.000 0.418 235 L N 0.607 121.820 121.223 -0.016 0.000 2.046 235 L HA -0.126 4.211 4.340 -0.004 0.000 0.208 235 L C 1.632 178.541 176.870 0.065 0.000 1.077 235 L CA 1.849 56.696 54.840 0.012 0.000 0.747 235 L CB -0.717 41.388 42.059 0.077 0.000 0.896 235 L HN 0.301 nan 8.230 nan 0.000 0.432 236 N N -1.442 117.316 118.700 0.096 0.000 2.381 236 N HA -0.178 4.560 4.740 -0.004 0.000 0.182 236 N C 1.660 177.177 175.510 0.013 0.000 1.025 236 N CA 1.001 54.084 53.050 0.055 0.000 0.888 236 N CB -0.162 38.352 38.487 0.046 0.000 0.965 236 N HN 0.543 nan 8.380 nan 0.000 0.438 237 H N 0.807 119.877 119.070 -0.000 0.000 2.326 237 H HA 0.114 4.667 4.556 -0.004 0.000 0.301 237 H C 2.116 177.481 175.328 0.062 0.000 1.081 237 H CA 1.139 57.224 56.048 0.061 0.000 1.334 237 H CB 0.066 29.889 29.762 0.101 0.000 1.385 237 H HN 0.098 nan 8.280 nan 0.000 0.504 238 I N 0.032 120.558 120.570 -0.075 0.000 2.179 238 I HA -0.250 3.917 4.170 -0.004 0.000 0.242 238 I C 1.807 177.891 176.117 -0.056 0.000 1.088 238 I CA 1.066 62.112 61.300 -0.422 0.000 1.357 238 I CB -0.156 37.593 38.000 -0.420 0.000 1.051 238 I HN 0.221 nan 8.210 nan 0.000 0.409 239 L N 0.212 121.429 121.223 -0.010 0.000 2.275 239 L HA -0.081 4.256 4.340 -0.004 0.000 0.215 239 L C 2.581 179.426 176.870 -0.042 0.000 1.119 239 L CA 1.117 55.947 54.840 -0.017 0.000 0.790 239 L CB -1.098 40.945 42.059 -0.027 0.000 0.919 239 L HN 0.341 nan 8.230 nan 0.000 0.443 240 G N 0.282 109.068 108.800 -0.023 0.000 2.422 240 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.218 240 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.218 240 G C 1.539 176.411 174.900 -0.046 0.000 1.140 240 G CA 0.610 45.679 45.100 -0.052 0.000 0.775 240 G HN 0.305 nan 8.290 nan 0.000 0.545 241 I N -0.870 119.718 120.570 0.029 0.000 3.039 241 I HA 0.187 4.354 4.170 -0.004 0.000 0.270 241 I C 2.101 178.146 176.117 -0.121 0.000 1.150 241 I CA 0.084 61.361 61.300 -0.039 0.000 1.448 241 I CB 0.210 38.266 38.000 0.094 0.000 1.197 241 I HN -0.011 nan 8.210 nan 0.000 0.450 242 L N 0.453 121.677 121.223 0.001 0.000 2.240 242 L HA 0.270 4.607 4.340 -0.004 0.000 0.211 242 L C 1.125 177.963 176.870 -0.053 0.000 1.106 242 L CA 0.968 55.814 54.840 0.011 0.000 0.793 242 L CB -1.080 41.087 42.059 0.179 0.000 0.927 242 L HN 0.360 nan 8.230 nan 0.000 0.446 243 G N -1.577 107.171 108.800 -0.086 0.000 2.756 243 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.678 243 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.678 243 G C -0.220 174.584 174.900 -0.160 0.000 1.349 243 G CA -0.478 44.534 45.100 -0.147 0.000 0.847 243 G HN 0.074 nan 8.290 nan 0.000 0.548 244 S N 2.590 118.173 115.700 -0.194 0.000 2.552 244 S HA 0.397 4.865 4.470 -0.004 0.000 0.289 244 S C -1.246 173.225 174.600 -0.214 0.000 1.304 244 S CA 0.134 58.229 58.200 -0.176 0.000 1.063 244 S CB 0.702 63.870 63.200 -0.054 0.000 0.848 244 S HN 0.749 nan 8.310 nan 0.000 0.499 245 P HA 0.109 nan 4.420 nan 0.000 0.269 245 P C 0.088 177.250 177.300 -0.232 0.000 1.209 245 P CA -0.385 62.401 63.100 -0.524 0.000 0.776 245 P CB 0.439 31.565 31.700 -0.958 0.000 0.876 246 S N 1.349 116.963 115.700 -0.144 0.000 2.606 246 S HA -0.026 4.442 4.470 -0.004 0.000 0.257 246 S C 1.416 175.990 174.600 -0.044 0.000 1.327 246 S CA 0.044 58.210 58.200 -0.056 0.000 0.984 246 S CB 0.476 63.672 63.200 -0.008 0.000 0.941 246 S HN 0.479 nan 8.310 nan 0.000 0.576 247 Q N 0.389 120.175 119.800 -0.023 0.000 2.046 247 Q HA -0.100 4.238 4.340 -0.004 0.000 0.200 247 Q C 2.094 178.097 176.000 0.006 0.000 0.975 247 Q CA 2.275 58.069 55.803 -0.015 0.000 0.836 247 Q CB -0.614 28.116 28.738 -0.014 0.000 0.896 247 Q HN 0.903 nan 8.270 nan 0.000 0.428 248 E N -0.214 119.997 120.200 0.018 0.000 2.026 248 E HA -0.260 4.087 4.350 -0.004 0.000 0.206 248 E C 1.345 177.987 176.600 0.069 0.000 1.028 248 E CA 1.780 58.203 56.400 0.039 0.000 0.845 248 E CB -0.180 29.549 29.700 0.047 0.000 0.772 248 E HN 0.464 nan 8.360 nan 0.000 0.462 249 D N 0.049 120.505 120.400 0.094 0.000 2.265 249 D HA -0.161 4.477 4.640 -0.004 0.000 0.208 249 D C 1.937 178.345 176.300 0.179 0.000 0.977 249 D CA 0.738 54.847 54.000 0.183 0.000 0.871 249 D CB -0.098 40.849 40.800 0.246 0.000 0.925 249 D HN 0.284 nan 8.370 nan 0.000 0.485 250 L N 0.078 121.348 121.223 0.078 0.000 2.127 250 L HA -0.003 4.334 4.340 -0.004 0.000 0.203 250 L C 1.779 178.684 176.870 0.058 0.000 1.080 250 L CA 0.574 55.451 54.840 0.061 0.000 0.768 250 L CB -0.226 41.831 42.059 -0.003 0.000 0.924 250 L HN -0.042 nan 8.230 nan 0.000 0.444 251 N N -0.840 117.885 118.700 0.042 0.000 2.430 251 N HA -0.226 4.511 4.740 -0.004 0.000 0.186 251 N C 1.928 177.461 175.510 0.039 0.000 1.032 251 N CA 1.092 54.160 53.050 0.029 0.000 0.893 251 N CB -0.152 38.346 38.487 0.018 0.000 0.957 251 N HN 0.454 nan 8.380 nan 0.000 0.442 252 C N 0.689 120.032 119.300 0.072 0.000 2.505 252 C HA 0.178 4.635 4.460 -0.004 0.000 0.279 252 C C 1.039 176.088 174.990 0.099 0.000 1.316 252 C CA -0.477 58.591 59.018 0.083 0.000 1.720 252 C CB -0.683 27.146 27.740 0.149 0.000 2.050 252 C HN 0.171 nan 8.230 nan 0.000 0.493 253 I N 2.306 122.945 120.570 0.116 0.000 2.578 253 I HA 0.051 4.218 4.170 -0.004 0.000 0.286 253 I C 0.967 177.129 176.117 0.075 0.000 1.126 253 I CA -0.008 61.359 61.300 0.111 0.000 1.380 253 I CB 0.491 38.559 38.000 0.113 0.000 1.408 253 I HN 0.303 nan 8.210 nan 0.000 0.532 254 I N 5.128 125.744 120.570 0.076 0.000 3.081 254 I HA -0.049 4.119 4.170 -0.004 0.000 0.274 254 I C 1.513 177.662 176.117 0.054 0.000 1.178 254 I CA 0.497 61.817 61.300 0.033 0.000 1.460 254 I CB -0.336 37.649 38.000 -0.025 0.000 1.137 254 I HN 0.582 nan 8.210 nan 0.000 0.443 255 N N 2.104 120.890 118.700 0.143 0.000 2.347 255 N HA -0.149 4.589 4.740 -0.004 0.000 0.278 255 N C 1.337 176.880 175.510 0.056 0.000 1.367 255 N CA 0.022 53.171 53.050 0.166 0.000 0.898 255 N CB 0.405 39.035 38.487 0.239 0.000 1.203 255 N HN 0.268 nan 8.380 nan 0.000 0.491 256 L N 5.144 126.390 121.223 0.038 0.000 2.021 256 L HA -0.262 4.075 4.340 -0.004 0.000 0.215 256 L C 2.447 179.296 176.870 -0.035 0.000 1.074 256 L CA 1.694 56.537 54.840 0.005 0.000 0.760 256 L CB -0.161 41.907 42.059 0.015 0.000 0.889 256 L HN 0.613 nan 8.230 nan 0.000 0.433 257 K N -0.850 119.532 120.400 -0.030 0.000 2.026 257 K HA -0.179 4.139 4.320 -0.004 0.000 0.208 257 K C 2.123 178.447 176.600 -0.461 0.000 1.048 257 K CA 1.439 57.664 56.287 -0.102 0.000 0.929 257 K CB -0.420 32.130 32.500 0.083 0.000 0.713 257 K HN 0.390 nan 8.250 nan 0.000 0.439 258 A N 1.940 124.452 122.820 -0.512 0.000 1.877 258 A HA -0.196 4.121 4.320 -0.004 0.000 0.216 258 A C 2.226 179.618 177.584 -0.320 0.000 1.186 258 A CA 1.436 53.044 52.037 -0.717 0.000 0.620 258 A CB -0.524 18.339 19.000 -0.228 0.000 0.822 258 A HN 0.213 nan 8.150 nan 0.000 0.443 259 R N -0.314 120.098 120.500 -0.146 0.000 2.081 259 R HA -0.156 4.182 4.340 -0.004 0.000 0.235 259 R C 1.979 178.227 176.300 -0.087 0.000 1.131 259 R CA 1.880 57.938 56.100 -0.070 0.000 0.960 259 R CB -0.453 29.829 30.300 -0.030 0.000 0.856 259 R HN 0.722 nan 8.270 nan 0.000 0.436 260 N N -0.873 117.771 118.700 -0.094 0.000 2.223 260 N HA -0.215 4.522 4.740 -0.004 0.000 0.185 260 N C 1.543 177.012 175.510 -0.069 0.000 1.016 260 N CA 1.066 54.076 53.050 -0.066 0.000 0.863 260 N CB -0.126 38.340 38.487 -0.036 0.000 0.983 260 N HN 0.237 nan 8.380 nan 0.000 0.429 261 Y N 1.209 121.381 120.300 -0.214 0.000 2.163 261 Y HA -0.138 4.410 4.550 -0.004 0.000 0.288 261 Y C 1.836 177.689 175.900 -0.078 0.000 1.136 261 Y CA 1.126 59.138 58.100 -0.147 0.000 1.147 261 Y CB -0.446 37.840 38.460 -0.291 0.000 0.987 261 Y HN -0.039 nan 8.280 nan 0.000 0.509 262 L N 0.326 121.404 121.223 -0.241 0.000 2.042 262 L HA -0.243 4.094 4.340 -0.004 0.000 0.210 262 L C 2.432 179.160 176.870 -0.236 0.000 1.076 262 L CA 1.667 56.358 54.840 -0.248 0.000 0.749 262 L CB -1.450 40.558 42.059 -0.084 0.000 0.893 262 L HN 0.357 nan 8.230 nan 0.000 0.432 263 L N -0.930 120.195 121.223 -0.164 0.000 2.201 263 L HA -0.166 4.172 4.340 -0.004 0.000 0.212 263 L C 2.501 179.294 176.870 -0.129 0.000 1.105 263 L CA 1.227 55.994 54.840 -0.121 0.000 0.775 263 L CB -0.627 41.383 42.059 -0.081 0.000 0.913 263 L HN 0.409 nan 8.230 nan 0.000 0.440 264 S N -0.734 114.864 115.700 -0.170 0.000 2.481 264 S HA -0.019 4.449 4.470 -0.004 0.000 0.231 264 S C 0.812 175.313 174.600 -0.165 0.000 0.996 264 S CA -0.003 58.112 58.200 -0.142 0.000 0.942 264 S CB -0.278 62.850 63.200 -0.121 0.000 0.768 264 S HN 0.069 nan 8.310 nan 0.000 0.520 265 L N 3.020 124.098 121.223 -0.242 0.000 2.397 265 L HA 0.495 4.832 4.340 -0.004 0.000 0.271 265 L C -2.039 174.764 176.870 -0.112 0.000 1.148 265 L CA -2.004 52.712 54.840 -0.205 0.000 0.825 265 L CB -0.302 41.592 42.059 -0.276 0.000 1.117 265 L HN 0.105 nan 8.230 nan 0.000 0.456 266 P HA 0.042 nan 4.420 nan 0.000 0.270 266 P C -0.508 176.776 177.300 -0.027 0.000 1.223 266 P CA -0.222 62.855 63.100 -0.038 0.000 0.785 266 P CB 0.246 31.924 31.700 -0.036 0.000 0.923 267 H N 2.550 121.576 119.070 -0.075 0.000 2.764 267 H HA 0.144 4.697 4.556 -0.004 0.000 0.341 267 H C -0.490 174.795 175.328 -0.071 0.000 1.072 267 H CA 0.275 56.276 56.048 -0.077 0.000 1.444 267 H CB 0.541 30.264 29.762 -0.067 0.000 1.458 267 H HN 0.068 nan 8.280 nan 0.000 0.572 268 K N 4.365 124.321 120.400 -0.740 0.000 2.397 268 K HA 0.246 4.563 4.320 -0.004 0.000 0.253 268 K C -0.670 175.529 176.600 -0.667 0.000 0.932 268 K CA -0.753 55.203 56.287 -0.551 0.000 0.795 268 K CB 1.420 33.750 32.500 -0.284 0.000 1.159 268 K HN 0.788 nan 8.250 nan 0.000 0.424 269 N N 1.170 119.606 118.700 -0.440 0.000 2.483 269 N HA 0.117 4.854 4.740 -0.004 0.000 0.269 269 N C -0.358 175.045 175.510 -0.179 0.000 1.209 269 N CA -0.298 52.604 53.050 -0.246 0.000 0.969 269 N CB 1.037 39.455 38.487 -0.115 0.000 1.173 269 N HN 0.249 nan 8.380 nan 0.000 0.475 270 K N 0.810 121.132 120.400 -0.130 0.000 2.237 270 K HA 0.215 4.533 4.320 -0.004 0.000 0.270 270 K C -1.125 175.368 176.600 -0.177 0.000 1.015 270 K CA -0.392 55.805 56.287 -0.150 0.000 0.949 270 K CB 0.619 33.047 32.500 -0.120 0.000 0.976 270 K HN 0.163 nan 8.250 nan 0.000 0.472 271 V N 6.822 126.587 119.914 -0.248 0.000 2.370 271 V HA 0.276 4.394 4.120 -0.004 0.000 0.279 271 V C -1.999 173.876 176.094 -0.364 0.000 1.029 271 V CA -1.914 60.232 62.300 -0.256 0.000 0.870 271 V CB 0.993 32.667 31.823 -0.248 0.000 0.984 271 V HN 0.893 nan 8.190 nan 0.000 0.451 272 P HA 0.031 nan 4.420 nan 0.000 0.268 272 P C 0.125 177.326 177.300 -0.165 0.000 1.205 272 P CA 0.040 63.021 63.100 -0.199 0.000 0.771 272 P CB 0.736 32.399 31.700 -0.061 0.000 0.858 273 W N 1.916 123.257 121.300 0.068 0.000 2.381 273 W HA -0.157 4.500 4.660 -0.004 0.000 0.301 273 W C 2.331 178.935 176.519 0.142 0.000 1.205 273 W CA 1.053 58.486 57.345 0.146 0.000 1.285 273 W CB -1.012 28.544 29.460 0.160 0.000 1.133 273 W HN 0.411 nan 8.180 nan 0.000 0.521 274 N N 1.197 120.085 118.700 0.314 0.000 2.513 274 N HA -0.172 4.566 4.740 -0.004 0.000 0.187 274 N C 1.599 177.173 175.510 0.106 0.000 1.056 274 N CA 1.124 54.292 53.050 0.197 0.000 0.907 274 N CB -0.457 38.111 38.487 0.136 0.000 0.954 274 N HN 0.286 nan 8.380 nan 0.000 0.445 275 R N 0.152 120.681 120.500 0.049 0.000 2.105 275 R HA 0.232 4.569 4.340 -0.004 0.000 0.214 275 R C 2.339 178.571 176.300 -0.113 0.000 1.091 275 R CA 0.066 56.145 56.100 -0.034 0.000 1.007 275 R CB -0.017 30.242 30.300 -0.069 0.000 0.912 275 R HN 0.213 nan 8.270 nan 0.000 0.450 276 L N -0.131 120.981 121.223 -0.184 0.000 2.056 276 L HA -0.055 4.282 4.340 -0.004 0.000 0.207 276 L C 0.079 176.486 176.870 -0.772 0.000 1.078 276 L CA 1.177 55.688 54.840 -0.549 0.000 0.749 276 L CB 0.100 41.722 42.059 -0.728 0.000 0.901 276 L HN 0.041 nan 8.230 nan 0.000 0.433 277 F N -0.849 119.148 119.950 0.077 0.000 2.564 277 F HA 0.308 4.833 4.527 -0.004 0.000 0.361 277 F C -1.661 174.166 175.800 0.045 0.000 1.161 277 F CA -1.899 56.132 58.000 0.052 0.000 1.198 277 F CB 0.250 39.276 39.000 0.044 0.000 1.424 277 F HN -0.167 nan 8.300 nan 0.000 0.517 278 P HA -0.112 nan 4.420 nan 0.000 0.226 278 P C 0.343 177.701 177.300 0.097 0.000 1.153 278 P CA 1.234 64.390 63.100 0.093 0.000 0.777 278 P CB 0.189 31.915 31.700 0.044 0.000 0.794 279 N N -0.448 118.324 118.700 0.120 0.000 2.392 279 N HA 0.135 4.872 4.740 -0.004 0.000 0.177 279 N C 0.807 176.380 175.510 0.104 0.000 1.066 279 N CA -0.208 52.906 53.050 0.105 0.000 0.895 279 N CB -0.074 38.482 38.487 0.115 0.000 0.988 279 N HN -0.031 nan 8.380 nan 0.000 0.457 280 A N 1.875 124.767 122.820 0.119 0.000 2.492 280 A HA -0.026 4.291 4.320 -0.004 0.000 0.236 280 A C 0.194 177.793 177.584 0.024 0.000 1.078 280 A CA -0.043 52.024 52.037 0.051 0.000 0.773 280 A CB 0.191 19.210 19.000 0.031 0.000 1.023 280 A HN 0.336 nan 8.150 nan 0.000 0.504 281 D N 1.175 121.559 120.400 -0.027 0.000 2.308 281 D HA 0.142 4.780 4.640 -0.004 0.000 0.251 281 D C 1.302 177.566 176.300 -0.060 0.000 1.127 281 D CA 0.382 54.379 54.000 -0.005 0.000 0.876 281 D CB 1.083 41.919 40.800 0.061 0.000 1.176 281 D HN 0.470 nan 8.370 nan 0.000 0.446 282 S N 4.313 120.013 115.700 0.001 0.000 2.387 282 S HA -0.237 4.230 4.470 -0.004 0.000 0.230 282 S C 1.579 176.172 174.600 -0.013 0.000 1.035 282 S CA 0.953 59.157 58.200 0.006 0.000 1.014 282 S CB -0.142 63.082 63.200 0.040 0.000 0.836 282 S HN 0.595 nan 8.310 nan 0.000 0.466 283 K N 1.684 122.094 120.400 0.017 0.000 2.103 283 K HA 0.141 4.458 4.320 -0.004 0.000 0.204 283 K C 2.622 179.145 176.600 -0.129 0.000 1.052 283 K CA 0.994 57.344 56.287 0.105 0.000 0.945 283 K CB -0.497 32.168 32.500 0.274 0.000 0.722 283 K HN 0.441 nan 8.250 nan 0.000 0.443 284 A N 1.772 124.235 122.820 -0.595 0.000 1.877 284 A HA -0.142 4.175 4.320 -0.004 0.000 0.216 284 A C 2.116 179.327 177.584 -0.622 0.000 1.186 284 A CA 1.314 52.699 52.037 -1.086 0.000 0.620 284 A CB -0.740 17.558 19.000 -1.170 0.000 0.822 284 A HN 0.164 nan 8.150 nan 0.000 0.443 285 L N -0.767 120.201 121.223 -0.425 0.000 2.265 285 L HA -0.171 4.167 4.340 -0.004 0.000 0.215 285 L C 2.192 178.839 176.870 -0.372 0.000 1.117 285 L CA 1.579 56.180 54.840 -0.398 0.000 0.782 285 L CB -0.509 41.462 42.059 -0.146 0.000 0.914 285 L HN 0.483 nan 8.230 nan 0.000 0.441 286 D N -0.001 120.269 120.400 -0.216 0.000 2.162 286 D HA -0.173 4.464 4.640 -0.004 0.000 0.203 286 D C 2.023 178.187 176.300 -0.227 0.000 0.967 286 D CA 0.546 54.490 54.000 -0.094 0.000 0.840 286 D CB 0.243 41.109 40.800 0.109 0.000 0.972 286 D HN 0.093 nan 8.370 nan 0.000 0.482 287 L N 0.120 121.052 121.223 -0.486 0.000 2.109 287 L HA 0.090 4.427 4.340 -0.004 0.000 0.207 287 L C 1.901 178.489 176.870 -0.469 0.000 1.086 287 L CA 1.089 55.526 54.840 -0.671 0.000 0.760 287 L CB -0.779 40.773 42.059 -0.845 0.000 0.910 287 L HN 0.176 nan 8.230 nan 0.000 0.437 288 L N -0.096 120.795 121.223 -0.554 0.000 2.042 288 L HA -0.227 4.111 4.340 -0.004 0.000 0.210 288 L C 2.132 178.604 176.870 -0.663 0.000 1.076 288 L CA 2.319 56.760 54.840 -0.665 0.000 0.749 288 L CB -0.986 40.517 42.059 -0.926 0.000 0.893 288 L HN 0.495 nan 8.230 nan 0.000 0.432 289 D N -0.646 119.375 120.400 -0.632 0.000 2.104 289 D HA -0.233 4.405 4.640 -0.004 0.000 0.194 289 D C 2.034 178.309 176.300 -0.041 0.000 0.994 289 D CA 1.645 55.500 54.000 -0.241 0.000 0.830 289 D CB -0.018 40.785 40.800 0.005 0.000 0.959 289 D HN 0.375 nan 8.370 nan 0.000 0.452 290 K N -0.743 119.605 120.400 -0.087 0.000 2.283 290 K HA -0.022 4.296 4.320 -0.004 0.000 0.202 290 K C 2.100 178.688 176.600 -0.020 0.000 1.048 290 K CA 0.727 57.006 56.287 -0.014 0.000 0.948 290 K CB 0.005 32.491 32.500 -0.022 0.000 0.742 290 K HN 0.342 nan 8.250 nan 0.000 0.458 291 M N 0.215 119.745 119.600 -0.117 0.000 2.325 291 M HA 0.011 4.488 4.480 -0.004 0.000 0.265 291 M C 0.921 177.145 176.300 -0.127 0.000 1.094 291 M CA 0.926 56.159 55.300 -0.111 0.000 1.161 291 M CB 0.214 32.693 32.600 -0.202 0.000 1.358 291 M HN 0.002 nan 8.290 nan 0.000 0.446 292 L N 1.269 122.355 121.223 -0.229 0.000 2.796 292 L HA 0.169 4.507 4.340 -0.004 0.000 0.235 292 L C -0.278 176.722 176.870 0.217 0.000 1.344 292 L CA -0.251 54.366 54.840 -0.372 0.000 1.245 292 L CB -0.729 41.150 42.059 -0.300 0.000 1.556 292 L HN 0.031 nan 8.230 nan 0.000 0.423 293 T N -0.381 114.393 114.554 0.367 0.000 2.799 293 T HA 0.099 4.446 4.350 -0.004 0.000 0.286 293 T C 0.760 175.776 174.700 0.527 0.000 0.973 293 T CA -0.333 62.011 62.100 0.406 0.000 1.035 293 T CB 1.352 70.374 68.868 0.257 0.000 0.932 293 T HN 0.240 nan 8.240 nan 0.000 0.469 294 F N 3.710 123.849 119.950 0.315 0.000 2.069 294 F HA -0.064 4.460 4.527 -0.004 0.000 0.298 294 F C 1.355 177.188 175.800 0.056 0.000 1.113 294 F CA 1.142 59.235 58.000 0.155 0.000 1.214 294 F CB 0.109 39.167 39.000 0.097 0.000 0.978 294 F HN 0.431 nan 8.300 nan 0.000 0.474 295 N N 1.740 120.572 118.700 0.219 0.000 2.420 295 N HA 0.064 4.801 4.740 -0.004 0.000 0.262 295 N C -1.791 173.713 175.510 -0.010 0.000 1.144 295 N CA -1.957 51.152 53.050 0.098 0.000 0.952 295 N CB 1.013 39.649 38.487 0.249 0.000 1.081 295 N HN 0.050 nan 8.380 nan 0.000 0.480 296 P HA -0.133 nan 4.420 nan 0.000 0.218 296 P C 0.351 177.536 177.300 -0.191 0.000 1.148 296 P CA 1.525 64.481 63.100 -0.241 0.000 0.822 296 P CB 0.136 31.591 31.700 -0.408 0.000 0.784 297 H N 0.057 119.149 119.070 0.036 0.000 2.495 297 H HA 0.056 4.610 4.556 -0.004 0.000 0.287 297 H C 1.531 176.898 175.328 0.065 0.000 1.033 297 H CA 1.047 57.123 56.048 0.047 0.000 1.307 297 H CB -0.325 29.462 29.762 0.042 0.000 1.401 297 H HN 0.204 nan 8.280 nan 0.000 0.555 298 K N 0.351 120.853 120.400 0.171 0.000 2.358 298 K HA 0.119 4.436 4.320 -0.004 0.000 0.197 298 K C 0.429 177.107 176.600 0.130 0.000 1.025 298 K CA -0.241 56.135 56.287 0.148 0.000 1.104 298 K CB 0.813 33.408 32.500 0.159 0.000 0.855 298 K HN 0.058 nan 8.250 nan 0.000 0.531 299 R N 1.895 122.465 120.500 0.117 0.000 2.438 299 R HA 0.193 4.530 4.340 -0.004 0.000 0.287 299 R C -0.062 176.296 176.300 0.097 0.000 1.077 299 R CA -0.224 55.948 56.100 0.120 0.000 1.034 299 R CB 0.417 30.796 30.300 0.131 0.000 0.993 299 R HN 0.109 nan 8.270 nan 0.000 0.459 300 I N 3.092 123.711 120.570 0.082 0.000 2.948 300 I HA -0.087 4.081 4.170 -0.004 0.000 0.290 300 I C 0.247 176.408 176.117 0.073 0.000 1.226 300 I CA 0.585 61.925 61.300 0.067 0.000 1.413 300 I CB 0.484 38.507 38.000 0.038 0.000 1.352 300 I HN 0.651 nan 8.210 nan 0.000 0.597 301 E N 4.905 125.151 120.200 0.076 0.000 2.280 301 E HA 0.063 4.410 4.350 -0.004 0.000 0.264 301 E C 0.634 177.284 176.600 0.083 0.000 1.064 301 E CA -0.416 56.039 56.400 0.092 0.000 0.900 301 E CB 1.854 31.609 29.700 0.091 0.000 1.123 301 E HN 0.601 nan 8.360 nan 0.000 0.418 302 V N 1.797 121.777 119.914 0.110 0.000 2.332 302 V HA -0.289 3.828 4.120 -0.004 0.000 0.248 302 V C 1.766 177.890 176.094 0.049 0.000 1.055 302 V CA 2.292 64.629 62.300 0.062 0.000 1.038 302 V CB -0.213 31.637 31.823 0.044 0.000 0.651 302 V HN 0.647 nan 8.190 nan 0.000 0.450 303 E N -0.796 119.450 120.200 0.076 0.000 2.150 303 E HA -0.216 4.131 4.350 -0.004 0.000 0.193 303 E C 2.311 178.941 176.600 0.049 0.000 0.985 303 E CA 1.290 57.743 56.400 0.088 0.000 0.814 303 E CB -0.086 29.679 29.700 0.110 0.000 0.752 303 E HN 0.700 nan 8.360 nan 0.000 0.466 304 Q N -0.466 119.361 119.800 0.045 0.000 2.172 304 Q HA -0.069 4.268 4.340 -0.004 0.000 0.200 304 Q C 2.105 178.114 176.000 0.014 0.000 0.964 304 Q CA 1.092 56.913 55.803 0.029 0.000 0.855 304 Q CB 0.004 28.774 28.738 0.054 0.000 0.918 304 Q HN 0.259 nan 8.270 nan 0.000 0.444 305 A N 0.643 123.472 122.820 0.016 0.000 1.898 305 A HA -0.144 4.173 4.320 -0.004 0.000 0.216 305 A C 2.004 179.590 177.584 0.003 0.000 1.181 305 A CA 0.969 53.009 52.037 0.005 0.000 0.620 305 A CB -0.609 18.383 19.000 -0.014 0.000 0.819 305 A HN 0.292 nan 8.150 nan 0.000 0.442 306 L N -0.753 120.454 121.223 -0.026 0.000 2.083 306 L HA -0.169 4.169 4.340 -0.004 0.000 0.209 306 L C 2.741 179.361 176.870 -0.418 0.000 1.083 306 L CA 1.064 55.882 54.840 -0.037 0.000 0.752 306 L CB -0.315 41.809 42.059 0.108 0.000 0.899 306 L HN 0.418 nan 8.230 nan 0.000 0.433 307 A N -2.159 120.284 122.820 -0.628 0.000 2.238 307 A HA -0.078 4.240 4.320 -0.004 0.000 0.208 307 A C 0.901 178.286 177.584 -0.333 0.000 1.177 307 A CA -0.036 51.423 52.037 -0.963 0.000 0.804 307 A CB -0.824 17.833 19.000 -0.573 0.000 0.823 307 A HN 0.342 nan 8.150 nan 0.000 0.482 308 H N 0.406 119.350 119.070 -0.209 0.000 2.732 308 H HA 0.123 4.676 4.556 -0.004 0.000 0.351 308 H C -1.800 173.518 175.328 -0.016 0.000 1.090 308 H CA -1.310 54.698 56.048 -0.066 0.000 1.431 308 H CB 1.218 30.977 29.762 -0.006 0.000 1.447 308 H HN 0.003 nan 8.280 nan 0.000 0.582 309 P HA -0.202 nan 4.420 nan 0.000 0.218 309 P C 1.076 178.440 177.300 0.107 0.000 1.146 309 P CA 1.142 64.160 63.100 -0.135 0.000 0.813 309 P CB -0.210 31.349 31.700 -0.236 0.000 0.778 310 Y N 0.126 120.568 120.300 0.238 0.000 2.333 310 Y HA -0.070 4.477 4.550 -0.004 0.000 0.290 310 Y C 1.559 177.557 175.900 0.163 0.000 1.144 310 Y CA 1.258 59.485 58.100 0.212 0.000 1.228 310 Y CB -0.694 37.903 38.460 0.228 0.000 0.985 310 Y HN -0.128 nan 8.280 nan 0.000 0.542 311 L N 0.008 121.292 121.223 0.102 0.000 2.741 311 L HA 0.114 4.452 4.340 -0.004 0.000 0.237 311 L C 1.853 178.775 176.870 0.086 0.000 1.178 311 L CA 0.154 55.036 54.840 0.070 0.000 0.973 311 L CB -0.235 41.952 42.059 0.212 0.000 1.255 311 L HN 0.149 nan 8.230 nan 0.000 0.498 312 E N 1.561 121.778 120.200 0.027 0.000 2.114 312 E HA -0.329 4.018 4.350 -0.004 0.000 0.199 312 E C 1.999 178.567 176.600 -0.054 0.000 1.008 312 E CA 2.073 58.484 56.400 0.018 0.000 0.810 312 E CB 0.101 29.793 29.700 -0.014 0.000 0.739 312 E HN 0.664 nan 8.360 nan 0.000 0.456 313 Q N -1.467 118.216 119.800 -0.195 0.000 2.515 313 Q HA -0.142 4.195 4.340 -0.004 0.000 0.212 313 Q C 0.668 176.281 176.000 -0.645 0.000 0.970 313 Q CA 1.033 56.590 55.803 -0.409 0.000 0.941 313 Q CB 0.096 28.516 28.738 -0.530 0.000 0.998 313 Q HN 0.397 nan 8.270 nan 0.000 0.518 314 Y N -1.694 118.460 120.300 -0.243 0.000 2.526 314 Y HA 0.160 4.707 4.550 -0.004 0.000 0.265 314 Y C 0.055 175.762 175.900 -0.322 0.000 1.092 314 Y CA -0.997 56.795 58.100 -0.513 0.000 1.277 314 Y CB 0.181 37.950 38.460 -1.152 0.000 1.228 314 Y HN 0.092 nan 8.280 nan 0.000 0.507 315 Y N 3.195 123.476 120.300 -0.031 0.000 2.865 315 Y HA 0.122 4.670 4.550 -0.004 0.000 0.338 315 Y C -0.363 175.593 175.900 0.092 0.000 1.269 315 Y CA 0.129 58.308 58.100 0.132 0.000 1.585 315 Y CB -0.035 38.496 38.460 0.119 0.000 1.224 315 Y HN 0.129 nan 8.280 nan 0.000 0.554 316 D N 8.114 128.398 120.400 -0.194 0.000 2.362 316 D HA 0.222 4.859 4.640 -0.004 0.000 0.232 316 D C -2.393 173.777 176.300 -0.217 0.000 1.329 316 D CA -1.514 52.330 54.000 -0.260 0.000 0.944 316 D CB 1.354 42.120 40.800 -0.056 0.000 1.471 316 D HN 0.202 nan 8.370 nan 0.000 0.533 317 P HA -0.147 nan 4.420 nan 0.000 0.216 317 P C 1.354 178.630 177.300 -0.040 0.000 1.150 317 P CA 1.178 64.186 63.100 -0.153 0.000 0.843 317 P CB 0.194 31.797 31.700 -0.161 0.000 0.787 318 S N -1.720 113.946 115.700 -0.057 0.000 2.481 318 S HA -0.110 4.357 4.470 -0.004 0.000 0.231 318 S C 1.408 176.016 174.600 0.013 0.000 0.996 318 S CA 1.143 59.334 58.200 -0.014 0.000 0.942 318 S CB -0.835 62.351 63.200 -0.024 0.000 0.768 318 S HN 0.042 nan 8.310 nan 0.000 0.520 319 D N 1.359 121.774 120.400 0.025 0.000 2.463 319 D HA 0.212 4.849 4.640 -0.004 0.000 0.224 319 D C -0.571 175.795 176.300 0.109 0.000 1.174 319 D CA -0.133 53.904 54.000 0.062 0.000 0.829 319 D CB 0.122 40.967 40.800 0.075 0.000 0.993 319 D HN 0.495 nan 8.370 nan 0.000 0.497 320 E N 1.525 121.792 120.200 0.111 0.000 2.873 320 E HA 0.220 4.567 4.350 -0.004 0.000 0.232 320 E C -2.400 174.297 176.600 0.162 0.000 1.123 320 E CA -1.733 54.759 56.400 0.153 0.000 0.809 320 E CB 1.483 31.280 29.700 0.162 0.000 1.366 320 E HN 0.200 nan 8.360 nan 0.000 0.400 321 P HA 0.043 nan 4.420 nan 0.000 0.268 321 P C -0.109 177.360 177.300 0.281 0.000 1.208 321 P CA 0.130 63.364 63.100 0.225 0.000 0.777 321 P CB 0.801 32.637 31.700 0.227 0.000 0.875 322 I N -2.007 118.650 120.570 0.146 0.000 2.910 322 I HA 0.763 4.930 4.170 -0.004 0.000 0.310 322 I C -0.240 175.756 176.117 -0.201 0.000 1.043 322 I CA -1.834 59.435 61.300 -0.050 0.000 1.053 322 I CB 2.062 40.031 38.000 -0.051 0.000 1.242 322 I HN 0.241 nan 8.210 nan 0.000 0.452 323 A N 2.597 125.049 122.820 -0.614 0.000 2.498 323 A HA 0.219 4.536 4.320 -0.004 0.000 0.239 323 A C 0.647 178.131 177.584 -0.166 0.000 1.068 323 A CA -0.089 51.614 52.037 -0.558 0.000 0.766 323 A CB 0.163 18.773 19.000 -0.651 0.000 1.003 323 A HN 0.873 nan 8.150 nan 0.000 0.497 324 E N 1.351 121.521 120.200 -0.049 0.000 2.076 324 E HA 0.180 4.527 4.350 -0.004 0.000 0.190 324 E C 0.722 177.306 176.600 -0.027 0.000 0.979 324 E CA 1.574 57.968 56.400 -0.011 0.000 0.807 324 E CB 0.019 29.735 29.700 0.026 0.000 0.761 324 E HN 0.709 nan 8.360 nan 0.000 0.454 325 A N 1.596 124.399 122.820 -0.029 0.000 2.586 325 A HA 0.481 4.798 4.320 -0.004 0.000 0.320 325 A C -2.579 174.979 177.584 -0.044 0.000 1.281 325 A CA -1.639 50.368 52.037 -0.050 0.000 0.775 325 A CB 0.256 19.210 19.000 -0.078 0.000 1.122 325 A HN -0.098 nan 8.150 nan 0.000 0.470 326 P HA 0.079 nan 4.420 nan 0.000 0.266 326 P C -0.296 177.029 177.300 0.042 0.000 1.193 326 P CA 0.337 63.461 63.100 0.040 0.000 0.770 326 P CB 0.213 31.930 31.700 0.029 0.000 0.836 327 F N 3.084 123.055 119.950 0.036 0.000 2.450 327 F HA 0.280 4.804 4.527 -0.005 0.000 0.339 327 F C 0.934 176.715 175.800 -0.033 0.000 1.146 327 F CA 0.884 58.870 58.000 -0.022 0.000 1.267 327 F CB 0.720 39.711 39.000 -0.015 0.000 1.178 327 F HN 0.025 nan 8.300 nan 0.000 0.585 328 K N 4.964 125.417 120.400 0.089 0.000 2.652 328 K HA 0.210 4.527 4.320 -0.004 0.000 0.249 328 K C -1.575 175.088 176.600 0.106 0.000 0.986 328 K CA -0.442 55.906 56.287 0.102 0.000 0.867 328 K CB 1.100 33.589 32.500 -0.018 0.000 1.201 328 K HN 0.355 nan 8.250 nan 0.000 0.450 329 F N 4.659 124.743 119.950 0.223 0.000 2.351 329 F HA 0.041 4.565 4.527 -0.005 0.000 0.362 329 F C 1.702 177.550 175.800 0.080 0.000 1.131 329 F CA -0.731 57.373 58.000 0.173 0.000 1.187 329 F CB 0.566 39.629 39.000 0.106 0.000 1.434 329 F HN 0.544 nan 8.300 nan 0.000 0.553 330 D N 3.170 123.696 120.400 0.209 0.000 2.149 330 D HA -0.281 4.357 4.640 -0.004 0.000 0.194 330 D C 1.258 177.639 176.300 0.136 0.000 1.001 330 D CA 1.830 55.908 54.000 0.130 0.000 0.849 330 D CB -0.253 40.595 40.800 0.080 0.000 0.939 330 D HN 0.552 nan 8.370 nan 0.000 0.449 331 M N 0.750 120.461 119.600 0.185 0.000 2.719 331 M HA 0.209 4.686 4.480 -0.004 0.000 0.247 331 M C 0.062 176.405 176.300 0.073 0.000 1.287 331 M CA -0.442 54.927 55.300 0.115 0.000 1.004 331 M CB 0.052 32.720 32.600 0.113 0.000 1.514 331 M HN -0.130 nan 8.290 nan 0.000 0.462 332 E N 2.314 122.566 120.200 0.088 0.000 2.452 332 E HA 0.043 4.390 4.350 -0.004 0.000 0.261 332 E C 0.122 176.704 176.600 -0.031 0.000 0.987 332 E CA 0.115 56.521 56.400 0.011 0.000 0.926 332 E CB 0.640 30.366 29.700 0.043 0.000 0.934 332 E HN 0.763 nan 8.360 nan 0.000 0.452 333 L N 1.482 122.662 121.223 -0.072 0.000 4.237 333 L HA -0.209 4.128 4.340 -0.004 0.000 0.393 333 L C -0.389 176.456 176.870 -0.042 0.000 0.985 333 L CA 0.487 55.293 54.840 -0.056 0.000 1.384 333 L CB -2.058 39.977 42.059 -0.039 0.000 1.965 333 L HN 0.817 nan 8.230 nan 0.000 0.544 334 D N -0.967 119.400 120.400 -0.056 0.000 2.739 334 D HA -0.227 4.410 4.640 -0.004 0.000 0.230 334 D C 0.250 176.536 176.300 -0.024 0.000 1.167 334 D CA 1.251 55.225 54.000 -0.042 0.000 0.640 334 D CB -0.825 39.951 40.800 -0.040 0.000 1.045 334 D HN 0.554 nan 8.370 nan 0.000 0.421 335 D N -0.142 120.248 120.400 -0.017 0.000 2.587 335 D HA 0.251 4.889 4.640 -0.004 0.000 0.233 335 D C -0.172 176.124 176.300 -0.007 0.000 1.213 335 D CA -0.299 53.695 54.000 -0.011 0.000 0.827 335 D CB 0.210 41.005 40.800 -0.008 0.000 1.006 335 D HN 0.163 nan 8.370 nan 0.000 0.490 336 L N 1.705 122.924 121.223 -0.006 0.000 2.322 336 L HA 0.446 4.783 4.340 -0.004 0.000 0.281 336 L C -2.191 174.675 176.870 -0.007 0.000 1.014 336 L CA -2.325 52.514 54.840 -0.001 0.000 0.815 336 L CB 1.638 43.703 42.059 0.011 0.000 1.247 336 L HN -0.138 nan 8.230 nan 0.000 0.421 337 P HA 0.095 nan 4.420 nan 0.000 0.272 337 P C -0.078 177.214 177.300 -0.014 0.000 1.223 337 P CA -0.418 62.672 63.100 -0.017 0.000 0.784 337 P CB 0.460 32.148 31.700 -0.020 0.000 0.923 338 K N 1.244 121.630 120.400 -0.023 0.000 2.286 338 K HA -0.222 4.096 4.320 -0.004 0.000 0.203 338 K C 1.237 177.832 176.600 -0.007 0.000 1.045 338 K CA 1.577 57.857 56.287 -0.012 0.000 0.935 338 K CB -0.367 32.111 32.500 -0.035 0.000 0.737 338 K HN 0.258 nan 8.250 nan 0.000 0.460 339 E N 1.317 121.499 120.200 -0.029 0.000 2.006 339 E HA -0.102 4.246 4.350 -0.004 0.000 0.192 339 E C 1.954 178.532 176.600 -0.037 0.000 0.993 339 E CA 1.195 57.565 56.400 -0.049 0.000 0.808 339 E CB 0.068 29.737 29.700 -0.051 0.000 0.764 339 E HN 0.123 nan 8.360 nan 0.000 0.449 340 K N 0.457 120.846 120.400 -0.018 0.000 2.103 340 K HA -0.122 4.196 4.320 -0.004 0.000 0.207 340 K C 2.163 178.777 176.600 0.023 0.000 1.048 340 K CA 1.017 57.303 56.287 -0.001 0.000 0.930 340 K CB -0.531 31.972 32.500 0.006 0.000 0.716 340 K HN 0.211 nan 8.250 nan 0.000 0.444 341 L N 0.608 121.851 121.223 0.034 0.000 2.093 341 L HA -0.128 4.210 4.340 -0.004 0.000 0.208 341 L C 2.606 179.539 176.870 0.105 0.000 1.085 341 L CA 1.148 56.031 54.840 0.072 0.000 0.755 341 L CB -0.374 41.728 42.059 0.071 0.000 0.904 341 L HN 0.182 nan 8.230 nan 0.000 0.435 342 K N 0.501 120.937 120.400 0.061 0.000 2.097 342 K HA -0.183 4.134 4.320 -0.004 0.000 0.206 342 K C 1.901 178.497 176.600 -0.008 0.000 1.049 342 K CA 1.362 57.641 56.287 -0.014 0.000 0.933 342 K CB 0.103 32.452 32.500 -0.252 0.000 0.717 342 K HN 0.393 nan 8.250 nan 0.000 0.442 343 E N 0.566 120.761 120.200 -0.007 0.000 2.106 343 E HA -0.172 4.176 4.350 -0.004 0.000 0.192 343 E C 2.074 178.757 176.600 0.139 0.000 0.984 343 E CA 0.998 57.421 56.400 0.037 0.000 0.806 343 E CB -0.062 29.638 29.700 0.001 0.000 0.750 343 E HN 0.293 nan 8.360 nan 0.000 0.458 344 L N 0.591 121.883 121.223 0.115 0.000 2.093 344 L HA -0.143 4.194 4.340 -0.004 0.000 0.208 344 L C 2.456 179.420 176.870 0.156 0.000 1.085 344 L CA 0.881 55.797 54.840 0.126 0.000 0.755 344 L CB -0.364 41.763 42.059 0.114 0.000 0.904 344 L HN 0.127 nan 8.230 nan 0.000 0.435 345 I N -0.963 119.720 120.570 0.189 0.000 2.315 345 I HA -0.293 3.875 4.170 -0.004 0.000 0.248 345 I C 2.456 178.704 176.117 0.219 0.000 1.117 345 I CA 1.213 62.644 61.300 0.217 0.000 1.404 345 I CB -0.227 37.961 38.000 0.313 0.000 1.071 345 I HN 0.103 nan 8.210 nan 0.000 0.419 346 F N 1.847 121.834 119.950 0.062 0.000 2.102 346 F HA -0.238 4.286 4.527 -0.006 0.000 0.298 346 F C 2.439 178.268 175.800 0.049 0.000 1.105 346 F CA 1.883 59.903 58.000 0.033 0.000 1.239 346 F CB -0.214 38.767 39.000 -0.032 0.000 0.991 346 F HN 0.005 nan 8.300 nan 0.000 0.474 347 E N -0.444 119.852 120.200 0.160 0.000 2.106 347 E HA -0.246 4.101 4.350 -0.004 0.000 0.192 347 E C 2.012 178.619 176.600 0.012 0.000 0.984 347 E CA 1.262 57.696 56.400 0.058 0.000 0.806 347 E CB -0.136 29.628 29.700 0.107 0.000 0.750 347 E HN 0.321 nan 8.360 nan 0.000 0.458 348 E N -0.309 119.926 120.200 0.059 0.000 2.204 348 E HA -0.104 4.244 4.350 -0.004 0.000 0.194 348 E C 1.679 178.330 176.600 0.086 0.000 0.989 348 E CA 1.538 57.980 56.400 0.070 0.000 0.824 348 E CB 0.064 29.828 29.700 0.107 0.000 0.756 348 E HN 0.283 nan 8.360 nan 0.000 0.477 349 T N -2.885 111.712 114.554 0.072 0.000 3.086 349 T HA 0.359 4.706 4.350 -0.004 0.000 0.250 349 T C 1.745 176.493 174.700 0.080 0.000 1.074 349 T CA 0.329 62.516 62.100 0.145 0.000 0.988 349 T CB 0.349 69.276 68.868 0.098 0.000 0.988 349 T HN 0.135 nan 8.240 nan 0.000 0.530 350 A N 3.005 125.774 122.820 -0.086 0.000 1.978 350 A HA -0.121 4.197 4.320 -0.004 0.000 0.220 350 A C 2.466 179.988 177.584 -0.104 0.000 1.170 350 A CA 1.542 53.481 52.037 -0.163 0.000 0.636 350 A CB -0.753 18.129 19.000 -0.197 0.000 0.810 350 A HN 0.639 nan 8.150 nan 0.000 0.448 351 R N -1.411 119.004 120.500 -0.142 0.000 2.193 351 R HA -0.100 4.237 4.340 -0.004 0.000 0.229 351 R C 0.755 176.842 176.300 -0.355 0.000 1.110 351 R CA 1.725 57.650 56.100 -0.291 0.000 0.988 351 R CB -0.454 29.577 30.300 -0.449 0.000 0.871 351 R HN 0.435 nan 8.270 nan 0.000 0.458 352 F N 1.070 120.998 119.950 -0.037 0.000 2.765 352 F HA 0.252 4.776 4.527 -0.005 0.000 0.302 352 F C 0.607 176.396 175.800 -0.019 0.000 1.111 352 F CA -0.278 57.713 58.000 -0.015 0.000 1.359 352 F CB 0.162 39.163 39.000 0.001 0.000 1.097 352 F HN -0.112 nan 8.300 nan 0.000 0.577 353 Q N 2.406 122.258 119.800 0.086 0.000 2.297 353 Q HA 0.088 4.426 4.340 -0.004 0.000 0.267 353 Q C -1.185 174.830 176.000 0.025 0.000 1.006 353 Q CA -1.386 54.440 55.803 0.038 0.000 0.896 353 Q CB 0.770 29.491 28.738 -0.028 0.000 1.186 353 Q HN 0.133 nan 8.270 nan 0.000 0.392 354 P HA -0.020 nan 4.420 nan 0.000 0.239 354 P C 0.436 177.742 177.300 0.010 0.000 1.184 354 P CA 0.310 63.423 63.100 0.022 0.000 0.760 354 P CB 0.350 32.065 31.700 0.024 0.000 0.884 355 G N 0.000 108.804 108.800 0.007 0.000 5.446 355 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 355 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 355 G CA 0.000 45.103 45.100 0.005 0.000 0.502 355 G HN 0.000 nan 8.290 nan 0.000 0.925