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 1s1m_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTTNYIFVTG GVVSSLGKGI AAASLAAILE ARGLNVTIMK LDPYINVDPG DATA SEQUENCE TMSPIQHGEV FVTEDGAETD LDLGHYERFI RTKMSRRNNF TTGRIYSDVL DATA SEQUENCE RKERRGDYLG ATVQVIPHIT NAIKERVLEG GEGHDVVLVE IGGTVGDIES DATA SEQUENCE LPFLEAIRQM AVEIGREHTL FMHLTLVPYM AASGEVKTKP TQHSVKELLS DATA SEQUENCE IGIQPDILIC RSDRAVPANE RAKIALFCNV PEKAVISLKD VDSIYKIPGL DATA SEQUENCE LKSQGLDDYI CKRFSLNCPE ANLSEWEQVI FEEANPVSEV TIGMVGKYIE DATA SEQUENCE LPDAYKSVIE ALKHGGLKNR VSVNIKLIDS QDVETRGVEI LKGLDAILVP DATA SEQUENCE GGFGYRGVEG MITTARFARE NNIPYLGICL GMQVALIDYA RHVANMENAN DATA SEQUENCE STEFVPDCKY PVVALITEWR DENGNVEVXX XXXXXXXTMR LGAQQCQLVD DATA SEQUENCE DSLVRQLYNA PTIVERHRHR YEVNNMLLKQ IEDAGLRVAG RSGDDQLVEI DATA SEQUENCE IEVPNHPWFV ACQFHPEFTS TPRDGHPLFA GFVKAASEFQ KRQAK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.207 176.300 -0.155 0.000 1.140 1 M CA 0.000 55.235 55.300 -0.108 0.000 0.988 1 M CB 0.000 32.541 32.600 -0.098 0.000 1.302 2 T N 2.423 116.852 114.554 -0.208 0.000 2.817 2 T HA 0.197 4.549 4.350 0.002 0.000 0.295 2 T C 0.578 175.056 174.700 -0.368 0.000 0.958 2 T CA 0.411 62.323 62.100 -0.313 0.000 1.157 2 T CB 0.451 69.014 68.868 -0.508 0.000 0.898 2 T HN 0.552 nan 8.240 nan 0.000 0.536 3 T N 5.705 120.080 114.554 -0.298 0.000 2.888 3 T HA 0.120 4.471 4.350 0.002 0.000 0.301 3 T C 0.588 174.974 174.700 -0.523 0.000 1.001 3 T CA -0.381 61.491 62.100 -0.379 0.000 1.147 3 T CB 0.129 68.806 68.868 -0.318 0.000 0.931 3 T HN 0.490 nan 8.240 nan 0.000 0.541 4 N N 2.152 120.434 118.700 -0.696 0.000 2.405 4 N HA 0.342 5.083 4.740 0.002 0.000 0.299 4 N C -1.299 173.642 175.510 -0.948 0.000 1.075 4 N CA -0.474 52.062 53.050 -0.857 0.000 0.884 4 N CB 1.647 39.267 38.487 -1.444 0.000 1.194 4 N HN 0.499 nan 8.380 nan 0.000 0.491 5 Y N 0.701 120.680 120.300 -0.535 0.000 2.393 5 Y HA 0.524 5.076 4.550 0.003 0.000 0.341 5 Y C 0.303 175.860 175.900 -0.572 0.000 0.988 5 Y CA -0.711 57.032 58.100 -0.594 0.000 1.078 5 Y CB 1.785 39.755 38.460 -0.817 0.000 1.203 5 Y HN 0.240 nan 8.280 nan 0.000 0.453 6 I N 4.587 124.904 120.570 -0.422 0.000 2.420 6 I HA 0.279 4.450 4.170 0.002 0.000 0.282 6 I C -1.323 174.543 176.117 -0.419 0.000 1.019 6 I CA -0.595 60.525 61.300 -0.300 0.000 1.130 6 I CB 0.794 38.751 38.000 -0.071 0.000 1.262 6 I HN 0.433 nan 8.210 nan 0.000 0.454 7 F N 5.626 125.500 119.950 -0.126 0.000 2.411 7 F HA 0.379 4.911 4.527 0.007 0.000 0.355 7 F C 0.346 176.145 175.800 -0.002 0.000 1.117 7 F CA -0.876 57.060 58.000 -0.108 0.000 1.139 7 F CB 1.205 40.065 39.000 -0.234 0.000 1.120 7 F HN 0.057 nan 8.300 nan 0.000 0.493 8 V N 2.861 122.875 119.914 0.165 0.000 2.347 8 V HA 0.482 4.603 4.120 0.002 0.000 0.280 8 V C -0.007 176.178 176.094 0.152 0.000 1.021 8 V CA -0.582 61.791 62.300 0.122 0.000 0.847 8 V CB 1.264 33.104 31.823 0.029 0.000 0.990 8 V HN 0.897 nan 8.190 nan 0.000 0.444 9 T N 1.566 116.251 114.554 0.218 0.000 2.916 9 T HA 0.866 5.218 4.350 0.002 0.000 0.292 9 T C -0.055 174.763 174.700 0.197 0.000 1.055 9 T CA -0.586 61.668 62.100 0.256 0.000 1.009 9 T CB 2.184 71.281 68.868 0.382 0.000 1.118 9 T HN 0.846 nan 8.240 nan 0.000 0.497 10 G N -0.829 108.043 108.800 0.120 0.000 2.482 10 G HA2 0.719 4.680 3.960 0.002 0.000 0.317 10 G HA3 0.719 4.680 3.960 0.002 0.000 0.317 10 G C -0.393 174.498 174.900 -0.014 0.000 1.241 10 G CA -0.706 44.335 45.100 -0.100 0.000 0.967 10 G HN 1.032 nan 8.290 nan 0.000 0.482 11 G N -1.457 107.189 108.800 -0.255 0.000 2.714 11 G HA2 0.670 4.631 3.960 0.002 0.000 0.292 11 G HA3 0.670 4.631 3.960 0.002 0.000 0.292 11 G C 0.570 175.470 174.900 0.000 0.000 1.308 11 G CA 0.158 45.278 45.100 0.034 0.000 0.964 11 G HN 1.541 nan 8.290 nan 0.000 0.484 12 V N -2.331 117.619 119.914 0.059 0.000 0.614 12 V HA -0.327 3.795 4.120 0.002 0.000 0.092 12 V C 1.117 177.234 176.094 0.038 0.000 1.640 12 V CA 2.452 64.782 62.300 0.051 0.000 3.331 12 V CB -2.333 29.508 31.823 0.029 0.000 0.607 12 V HN 2.053 nan 8.190 nan 0.000 0.622 13 V N -1.773 118.150 119.914 0.016 0.000 3.102 13 V HA 0.982 5.103 4.120 0.002 0.000 0.312 13 V C 0.196 176.298 176.094 0.012 0.000 1.135 13 V CA 0.083 62.394 62.300 0.018 0.000 1.022 13 V CB 1.912 33.742 31.823 0.012 0.000 1.056 13 V HN 1.529 nan 8.190 nan 0.000 0.436 14 S N 0.746 116.459 115.700 0.021 0.000 2.632 14 S HA 0.476 4.947 4.470 0.002 0.000 0.267 14 S C 0.561 175.167 174.600 0.010 0.000 1.193 14 S CA 0.284 58.497 58.200 0.022 0.000 1.003 14 S CB 0.648 63.869 63.200 0.036 0.000 1.073 14 S HN 2.277 nan 8.310 nan 0.000 0.553 15 S N -0.430 115.277 115.700 0.011 0.000 3.614 15 S HA -0.108 4.363 4.470 0.002 0.000 0.360 15 S C 0.485 175.076 174.600 -0.014 0.000 1.023 15 S CA 0.727 58.929 58.200 0.002 0.000 1.114 15 S CB -2.138 61.066 63.200 0.007 0.000 0.907 15 S HN 0.609 nan 8.310 nan 0.000 0.470 16 L N -0.176 121.032 121.223 -0.024 0.000 2.509 16 L HA 0.246 4.587 4.340 0.002 0.000 0.222 16 L C 1.779 178.613 176.870 -0.059 0.000 1.123 16 L CA 0.742 55.556 54.840 -0.042 0.000 0.856 16 L CB -0.147 41.879 42.059 -0.054 0.000 0.985 16 L HN 0.759 nan 8.230 nan 0.000 0.456 17 G N 0.247 109.009 108.800 -0.064 0.000 2.131 17 G HA2 -0.285 3.676 3.960 0.002 0.000 0.201 17 G HA3 -0.285 3.676 3.960 0.002 0.000 0.201 17 G C 0.826 175.660 174.900 -0.109 0.000 1.000 17 G CA 0.477 45.517 45.100 -0.099 0.000 0.680 17 G HN 0.261 nan 8.290 nan 0.000 0.514 18 K N 0.026 120.383 120.400 -0.072 0.000 2.032 18 K HA -0.012 4.309 4.320 0.002 0.000 0.209 18 K C 2.778 179.354 176.600 -0.041 0.000 1.048 18 K CA 2.147 58.401 56.287 -0.055 0.000 0.927 18 K CB -0.626 31.861 32.500 -0.022 0.000 0.712 18 K HN 0.454 nan 8.250 nan 0.000 0.441 19 G N 1.025 109.820 108.800 -0.009 0.000 2.459 19 G HA2 -0.257 3.704 3.960 0.002 0.000 0.217 19 G HA3 -0.257 3.704 3.960 0.002 0.000 0.217 19 G C 1.471 176.360 174.900 -0.019 0.000 1.183 19 G CA 1.079 46.231 45.100 0.087 0.000 0.776 19 G HN 0.249 nan 8.290 nan 0.000 0.552 20 I N 1.391 121.826 120.570 -0.224 0.000 2.315 20 I HA -0.079 4.092 4.170 0.002 0.000 0.248 20 I C 3.151 179.026 176.117 -0.404 0.000 1.117 20 I CA 1.069 62.144 61.300 -0.374 0.000 1.404 20 I CB -0.011 37.754 38.000 -0.392 0.000 1.071 20 I HN 0.233 nan 8.210 nan 0.000 0.419 21 A N 0.198 122.860 122.820 -0.264 0.000 1.929 21 A HA -0.062 4.259 4.320 0.002 0.000 0.216 21 A C 2.484 179.924 177.584 -0.240 0.000 1.176 21 A CA 1.540 53.432 52.037 -0.243 0.000 0.628 21 A CB -0.786 18.117 19.000 -0.161 0.000 0.816 21 A HN 0.398 nan 8.150 nan 0.000 0.444 22 A N 0.065 122.772 122.820 -0.189 0.000 1.873 22 A HA 0.206 4.527 4.320 0.002 0.000 0.215 22 A C 2.528 179.950 177.584 -0.270 0.000 1.186 22 A CA 1.977 53.897 52.037 -0.194 0.000 0.616 22 A CB -1.159 17.745 19.000 -0.160 0.000 0.823 22 A HN 1.043 nan 8.150 nan 0.000 0.442 23 A N -0.069 122.578 122.820 -0.287 0.000 1.884 23 A HA -0.193 4.128 4.320 0.002 0.000 0.219 23 A C 2.458 179.682 177.584 -0.600 0.000 1.197 23 A CA 2.537 54.353 52.037 -0.368 0.000 0.637 23 A CB -1.186 17.558 19.000 -0.427 0.000 0.827 23 A HN 0.506 nan 8.150 nan 0.000 0.450 24 S N -0.555 114.617 115.700 -0.879 0.000 2.370 24 S HA -0.178 4.294 4.470 0.002 0.000 0.226 24 S C 1.869 176.265 174.600 -0.339 0.000 1.033 24 S CA 1.548 59.324 58.200 -0.707 0.000 1.011 24 S CB -0.519 62.328 63.200 -0.588 0.000 0.852 24 S HN 0.531 nan 8.310 nan 0.000 0.457 25 L N 1.970 123.035 121.223 -0.264 0.000 2.056 25 L HA 0.047 4.388 4.340 0.002 0.000 0.207 25 L C 2.353 179.155 176.870 -0.113 0.000 1.078 25 L CA 1.832 56.578 54.840 -0.156 0.000 0.749 25 L CB -1.110 40.870 42.059 -0.131 0.000 0.901 25 L HN 0.230 nan 8.230 nan 0.000 0.433 26 A N -0.239 122.499 122.820 -0.136 0.000 1.908 26 A HA -0.143 4.178 4.320 0.002 0.000 0.218 26 A C 2.490 180.077 177.584 0.005 0.000 1.181 26 A CA 1.971 53.961 52.037 -0.078 0.000 0.627 26 A CB -1.273 17.659 19.000 -0.113 0.000 0.818 26 A HN 0.608 nan 8.150 nan 0.000 0.445 27 A N 0.170 123.005 122.820 0.026 0.000 1.892 27 A HA -0.169 4.152 4.320 0.002 0.000 0.218 27 A C 2.121 179.793 177.584 0.146 0.000 1.188 27 A CA 1.723 53.861 52.037 0.168 0.000 0.631 27 A CB -0.719 18.377 19.000 0.160 0.000 0.822 27 A HN 0.546 nan 8.150 nan 0.000 0.447 28 I N -0.439 120.155 120.570 0.040 0.000 2.179 28 I HA -0.277 3.894 4.170 0.002 0.000 0.242 28 I C 2.390 178.544 176.117 0.062 0.000 1.088 28 I CA 1.262 62.593 61.300 0.052 0.000 1.357 28 I CB -0.468 37.532 38.000 -0.001 0.000 1.051 28 I HN 0.288 nan 8.210 nan 0.000 0.409 29 L N 0.304 121.551 121.223 0.039 0.000 2.083 29 L HA -0.218 4.123 4.340 0.002 0.000 0.209 29 L C 2.605 179.508 176.870 0.054 0.000 1.083 29 L CA 1.427 56.289 54.840 0.038 0.000 0.752 29 L CB -0.577 41.494 42.059 0.021 0.000 0.899 29 L HN 0.309 nan 8.230 nan 0.000 0.433 30 E N 0.388 120.633 120.200 0.074 0.000 2.072 30 E HA -0.204 4.147 4.350 0.002 0.000 0.191 30 E C 2.106 178.760 176.600 0.091 0.000 0.985 30 E CA 0.974 57.425 56.400 0.086 0.000 0.801 30 E CB -0.005 29.766 29.700 0.119 0.000 0.750 30 E HN 0.456 nan 8.360 nan 0.000 0.452 31 A N 0.583 123.474 122.820 0.119 0.000 2.259 31 A HA -0.079 4.243 4.320 0.002 0.000 0.212 31 A C 1.711 179.340 177.584 0.076 0.000 1.178 31 A CA 0.620 52.726 52.037 0.116 0.000 0.734 31 A CB -0.148 18.953 19.000 0.169 0.000 0.774 31 A HN 0.088 nan 8.150 nan 0.000 0.481 32 R N -1.623 118.914 120.500 0.062 0.000 2.472 32 R HA 0.214 4.555 4.340 0.002 0.000 0.279 32 R C 1.002 177.324 176.300 0.037 0.000 0.953 32 R CA 0.562 56.689 56.100 0.045 0.000 1.088 32 R CB 0.226 30.551 30.300 0.042 0.000 1.197 32 R HN 0.656 nan 8.270 nan 0.000 0.536 33 G N 1.712 110.536 108.800 0.039 0.000 2.143 33 G HA2 -0.261 3.700 3.960 0.002 0.000 0.248 33 G HA3 -0.261 3.700 3.960 0.002 0.000 0.248 33 G C 0.067 174.983 174.900 0.026 0.000 0.991 33 G CA 0.019 45.137 45.100 0.030 0.000 0.689 33 G HN 0.168 nan 8.290 nan 0.000 0.522 34 L N -0.019 121.223 121.223 0.032 0.000 2.379 34 L HA 0.451 4.792 4.340 0.002 0.000 0.269 34 L C 0.619 177.508 176.870 0.030 0.000 1.084 34 L CA -1.097 53.757 54.840 0.024 0.000 0.802 34 L CB 1.029 43.102 42.059 0.023 0.000 1.175 34 L HN 0.141 nan 8.230 nan 0.000 0.448 35 N N 1.794 120.508 118.700 0.024 0.000 2.469 35 N HA 0.310 5.051 4.740 0.002 0.000 0.239 35 N C -1.177 174.390 175.510 0.094 0.000 1.053 35 N CA -0.145 52.941 53.050 0.059 0.000 0.937 35 N CB 0.701 39.203 38.487 0.024 0.000 1.163 35 N HN 0.264 nan 8.380 nan 0.000 0.509 36 V N 1.875 121.838 119.914 0.082 0.000 2.815 36 V HA 0.651 4.772 4.120 0.002 0.000 0.314 36 V C 0.381 176.405 176.094 -0.116 0.000 1.064 36 V CA -0.675 61.616 62.300 -0.015 0.000 0.952 36 V CB 1.875 33.683 31.823 -0.025 0.000 1.020 36 V HN 0.676 nan 8.190 nan 0.000 0.439 37 T N 3.114 117.474 114.554 -0.324 0.000 2.841 37 T HA 0.803 5.155 4.350 0.002 0.000 0.296 37 T C -1.588 172.900 174.700 -0.352 0.000 1.166 37 T CA -0.324 61.517 62.100 -0.432 0.000 1.007 37 T CB 1.435 69.793 68.868 -0.849 0.000 1.253 37 T HN 0.445 nan 8.240 nan 0.000 0.511 38 I N 2.822 123.186 120.570 -0.345 0.000 2.802 38 I HA 0.594 4.765 4.170 0.002 0.000 0.298 38 I C -0.523 175.412 176.117 -0.303 0.000 1.176 38 I CA -1.049 59.973 61.300 -0.464 0.000 1.025 38 I CB 2.267 39.689 38.000 -0.963 0.000 1.243 38 I HN 0.669 nan 8.210 nan 0.000 0.424 39 M N 2.691 122.167 119.600 -0.205 0.000 2.501 39 M HA 0.695 5.176 4.480 0.002 0.000 0.293 39 M C -1.480 174.838 176.300 0.031 0.000 1.192 39 M CA -0.905 54.398 55.300 0.005 0.000 0.886 39 M CB 2.574 35.208 32.600 0.056 0.000 1.710 39 M HN 0.316 nan 8.290 nan 0.000 0.457 40 K N 2.629 123.071 120.400 0.070 0.000 2.394 40 K HA 0.623 4.944 4.320 0.002 0.000 0.260 40 K C -2.098 174.291 176.600 -0.351 0.000 0.967 40 K CA -0.342 55.918 56.287 -0.045 0.000 0.855 40 K CB 1.148 33.673 32.500 0.042 0.000 1.101 40 K HN 0.756 nan 8.250 nan 0.000 0.433 41 L N 4.506 125.386 121.223 -0.572 0.000 2.264 41 L HA 0.339 4.680 4.340 0.002 0.000 0.287 41 L C -0.675 175.791 176.870 -0.673 0.000 1.039 41 L CA -0.031 54.158 54.840 -1.084 0.000 0.829 41 L CB 1.203 42.270 42.059 -1.652 0.000 1.211 41 L HN 0.579 nan 8.230 nan 0.000 0.427 42 D N 5.906 126.034 120.400 -0.453 0.000 2.359 42 D HA 0.240 4.881 4.640 0.002 0.000 0.230 42 D C -2.078 174.102 176.300 -0.199 0.000 1.118 42 D CA -1.351 52.416 54.000 -0.389 0.000 0.844 42 D CB 1.637 42.011 40.800 -0.710 0.000 1.059 42 D HN 0.228 nan 8.370 nan 0.000 0.493 43 P HA 0.077 nan 4.420 nan 0.000 0.226 43 P C -1.148 176.169 177.300 0.029 0.000 1.783 43 P CA -0.137 63.032 63.100 0.116 0.000 0.980 43 P CB -0.842 30.952 31.700 0.156 0.000 1.967 44 Y N -2.077 118.286 120.300 0.106 0.000 2.581 44 Y HA 0.501 5.051 4.550 0.001 0.000 0.345 44 Y C 0.791 176.712 175.900 0.035 0.000 1.036 44 Y CA -1.846 56.282 58.100 0.047 0.000 1.042 44 Y CB -0.189 38.294 38.460 0.038 0.000 1.289 44 Y HN -0.316 nan 8.280 nan 0.000 0.471 45 I N 1.245 121.957 120.570 0.237 0.000 2.546 45 I HA -0.118 4.053 4.170 0.002 0.000 0.255 45 I C 0.498 176.711 176.117 0.161 0.000 1.163 45 I CA 0.215 61.586 61.300 0.118 0.000 1.457 45 I CB -0.785 37.215 38.000 -0.000 0.000 1.092 45 I HN 0.603 nan 8.210 nan 0.000 0.434 46 N N 0.988 119.809 118.700 0.202 0.000 2.357 46 N HA -0.054 4.687 4.740 0.002 0.000 0.257 46 N C 1.208 176.839 175.510 0.202 0.000 1.250 46 N CA -0.136 52.993 53.050 0.131 0.000 0.862 46 N CB 1.608 40.094 38.487 -0.002 0.000 1.066 46 N HN -0.010 nan 8.380 nan 0.000 0.468 47 V N 0.986 120.977 119.914 0.129 0.000 2.515 47 V HA -0.199 3.923 4.120 0.002 0.000 0.250 47 V C 0.481 176.666 176.094 0.151 0.000 1.058 47 V CA 1.793 64.176 62.300 0.138 0.000 1.064 47 V CB -0.816 31.069 31.823 0.103 0.000 0.675 47 V HN 0.912 nan 8.190 nan 0.000 0.461 48 D N -2.992 117.486 120.400 0.130 0.000 2.837 48 D HA 0.276 4.917 4.640 0.002 0.000 0.220 48 D C -2.542 173.808 176.300 0.083 0.000 1.236 48 D CA -1.658 52.418 54.000 0.127 0.000 0.838 48 D CB 1.526 42.384 40.800 0.098 0.000 1.647 48 D HN -0.144 nan 8.370 nan 0.000 0.486 49 P HA 0.081 nan 4.420 nan 0.000 0.230 49 P C 1.422 178.673 177.300 -0.081 0.000 1.158 49 P CA 0.652 63.730 63.100 -0.037 0.000 0.769 49 P CB 0.035 31.879 31.700 0.240 0.000 0.807 50 G N -0.141 108.667 108.800 0.014 0.000 2.807 50 G HA2 -0.121 3.840 3.960 0.002 0.000 0.207 50 G HA3 -0.121 3.840 3.960 0.002 0.000 0.207 50 G C 0.975 175.859 174.900 -0.026 0.000 1.151 50 G CA 1.224 46.338 45.100 0.022 0.000 0.800 50 G HN 0.414 nan 8.290 nan 0.000 0.523 51 T N -3.773 110.730 114.554 -0.085 0.000 2.986 51 T HA 0.385 4.736 4.350 0.002 0.000 0.264 51 T C 0.813 175.418 174.700 -0.158 0.000 0.964 51 T CA -0.445 61.597 62.100 -0.096 0.000 0.895 51 T CB 0.195 69.018 68.868 -0.074 0.000 1.163 51 T HN 0.027 nan 8.240 nan 0.000 0.517 52 M N 3.068 122.484 119.600 -0.307 0.000 2.248 52 M HA 0.358 4.839 4.480 0.002 0.000 0.337 52 M C 0.610 176.792 176.300 -0.196 0.000 1.121 52 M CA 0.016 55.066 55.300 -0.416 0.000 1.155 52 M CB 0.975 32.943 32.600 -1.053 0.000 1.514 52 M HN 0.252 nan 8.290 nan 0.000 0.452 53 S N 3.797 119.427 115.700 -0.117 0.000 2.565 53 S HA 0.300 4.771 4.470 0.002 0.000 0.276 53 S C -1.821 172.761 174.600 -0.030 0.000 1.326 53 S CA -1.493 56.674 58.200 -0.055 0.000 1.045 53 S CB 0.680 63.858 63.200 -0.037 0.000 0.918 53 S HN 0.467 nan 8.310 nan 0.000 0.505 54 P HA -0.040 nan 4.420 nan 0.000 0.215 54 P C 0.345 177.532 177.300 -0.189 0.000 1.153 54 P CA 0.709 63.656 63.100 -0.256 0.000 0.853 54 P CB -0.081 31.179 31.700 -0.734 0.000 0.788 55 I N -0.130 120.349 120.570 -0.152 0.000 2.754 55 I HA -0.014 4.157 4.170 0.002 0.000 0.285 55 I C 1.888 177.991 176.117 -0.024 0.000 1.166 55 I CA 0.171 61.439 61.300 -0.053 0.000 1.417 55 I CB -0.610 37.394 38.000 0.007 0.000 1.382 55 I HN 0.247 nan 8.210 nan 0.000 0.588 56 Q N 2.094 121.891 119.800 -0.006 0.000 4.017 56 Q HA -0.348 3.993 4.340 0.002 0.000 0.228 56 Q C 1.514 177.538 176.000 0.041 0.000 2.648 56 Q CA 1.943 57.752 55.803 0.010 0.000 0.295 56 Q CB -1.107 27.630 28.738 -0.002 0.000 0.191 56 Q HN 0.876 nan 8.270 nan 0.000 0.523 57 H N 0.084 119.105 119.070 -0.082 0.000 2.384 57 H HA 0.256 4.813 4.556 0.001 0.000 0.300 57 H C 0.984 176.280 175.328 -0.054 0.000 1.057 57 H CA 2.077 58.081 56.048 -0.073 0.000 1.370 57 H CB 0.633 30.334 29.762 -0.102 0.000 1.417 57 H HN 0.604 nan 8.280 nan 0.000 0.527 58 G N 0.943 109.656 108.800 -0.146 0.000 2.526 58 G HA2 -0.231 3.731 3.960 0.002 0.000 0.250 58 G HA3 -0.231 3.731 3.960 0.002 0.000 0.250 58 G C -0.520 174.219 174.900 -0.269 0.000 1.289 58 G CA -0.093 44.871 45.100 -0.226 0.000 0.947 58 G HN 0.618 nan 8.290 nan 0.000 0.517 59 E N -0.951 119.123 120.200 -0.209 0.000 2.408 59 E HA 0.380 4.731 4.350 0.002 0.000 0.259 59 E C -0.221 176.331 176.600 -0.080 0.000 1.110 59 E CA -0.350 55.991 56.400 -0.098 0.000 0.929 59 E CB 1.054 30.777 29.700 0.039 0.000 0.971 59 E HN 0.656 nan 8.360 nan 0.000 0.438 60 V N 4.523 124.481 119.914 0.073 0.000 2.334 60 V HA 0.143 4.264 4.120 0.002 0.000 0.267 60 V C -0.194 175.913 176.094 0.022 0.000 1.040 60 V CA -0.451 61.926 62.300 0.128 0.000 0.866 60 V CB -0.290 31.643 31.823 0.184 0.000 1.019 60 V HN 0.570 nan 8.190 nan 0.000 0.468 61 F N 5.991 125.798 119.950 -0.238 0.000 2.450 61 F HA 0.505 5.034 4.527 0.002 0.000 0.339 61 F C 0.119 175.569 175.800 -0.583 0.000 1.146 61 F CA 0.117 57.751 58.000 -0.610 0.000 1.267 61 F CB 1.084 39.797 39.000 -0.478 0.000 1.178 61 F HN 0.229 nan 8.300 nan 0.000 0.585 62 V N 4.142 123.034 119.914 -1.702 0.000 2.483 62 V HA 0.308 4.430 4.120 0.002 0.000 0.297 62 V C -0.092 175.504 176.094 -0.829 0.000 1.027 62 V CA -0.655 61.138 62.300 -0.845 0.000 0.855 62 V CB 1.554 33.115 31.823 -0.437 0.000 0.995 62 V HN 0.952 nan 8.190 nan 0.000 0.424 63 T N 0.407 114.794 114.554 -0.278 0.000 2.788 63 T HA 0.323 4.675 4.350 0.002 0.000 0.280 63 T C 1.039 175.726 174.700 -0.022 0.000 0.984 63 T CA -0.334 61.725 62.100 -0.067 0.000 0.972 63 T CB 1.317 70.243 68.868 0.096 0.000 1.039 63 T HN 0.650 nan 8.240 nan 0.000 0.530 64 E N 0.855 121.083 120.200 0.048 0.000 2.065 64 E HA -0.217 4.134 4.350 0.002 0.000 0.201 64 E C 1.574 178.213 176.600 0.065 0.000 1.016 64 E CA 1.717 58.155 56.400 0.063 0.000 0.818 64 E CB -0.133 29.616 29.700 0.080 0.000 0.749 64 E HN 0.861 nan 8.360 nan 0.000 0.453 65 D N -1.122 119.317 120.400 0.066 0.000 2.371 65 D HA -0.029 4.612 4.640 0.002 0.000 0.234 65 D C 1.122 177.459 176.300 0.063 0.000 1.049 65 D CA 0.897 54.936 54.000 0.065 0.000 0.907 65 D CB 0.109 40.949 40.800 0.067 0.000 0.891 65 D HN 0.333 nan 8.370 nan 0.000 0.531 66 G N -0.433 108.401 108.800 0.056 0.000 2.157 66 G HA2 -0.191 3.770 3.960 0.002 0.000 0.248 66 G HA3 -0.191 3.770 3.960 0.002 0.000 0.248 66 G C 0.496 175.426 174.900 0.049 0.000 0.979 66 G CA 0.177 45.312 45.100 0.060 0.000 0.650 66 G HN 0.841 nan 8.290 nan 0.000 0.529 67 A N -0.055 122.794 122.820 0.048 0.000 2.425 67 A HA 0.598 4.920 4.320 0.002 0.000 0.249 67 A C 0.371 177.979 177.584 0.040 0.000 1.084 67 A CA 0.322 52.394 52.037 0.059 0.000 0.781 67 A CB 0.309 19.359 19.000 0.083 0.000 1.019 67 A HN 0.495 nan 8.150 nan 0.000 0.490 68 E N 0.817 121.052 120.200 0.058 0.000 2.174 68 E HA 0.509 4.860 4.350 0.002 0.000 0.282 68 E C -0.379 176.281 176.600 0.099 0.000 0.992 68 E CA -0.095 56.340 56.400 0.058 0.000 0.803 68 E CB 1.520 31.261 29.700 0.068 0.000 1.090 68 E HN 0.645 nan 8.360 nan 0.000 0.396 69 T N 1.777 116.400 114.554 0.114 0.000 2.812 69 T HA 0.144 4.495 4.350 0.002 0.000 0.294 69 T C -1.216 173.585 174.700 0.170 0.000 1.159 69 T CA -0.794 61.395 62.100 0.148 0.000 1.008 69 T CB 1.485 70.444 68.868 0.152 0.000 1.289 69 T HN 0.455 nan 8.240 nan 0.000 0.514 70 D N 0.691 121.169 120.400 0.130 0.000 2.414 70 D HA 0.158 4.799 4.640 0.002 0.000 0.242 70 D C 1.627 177.842 176.300 -0.142 0.000 1.129 70 D CA -0.384 53.649 54.000 0.056 0.000 0.885 70 D CB 0.714 41.541 40.800 0.045 0.000 1.198 70 D HN 0.341 nan 8.370 nan 0.000 0.437 71 L N 1.193 122.277 121.223 -0.231 0.000 2.353 71 L HA -0.011 4.330 4.340 0.002 0.000 0.220 71 L C 1.210 177.729 176.870 -0.585 0.000 1.133 71 L CA 1.365 56.000 54.840 -0.341 0.000 0.798 71 L CB -0.573 41.316 42.059 -0.284 0.000 0.922 71 L HN 0.338 nan 8.230 nan 0.000 0.445 72 D N 0.467 120.570 120.400 -0.494 0.000 2.221 72 D HA -0.143 4.498 4.640 0.002 0.000 0.204 72 D C 2.110 177.697 176.300 -1.188 0.000 0.982 72 D CA 1.277 54.897 54.000 -0.633 0.000 0.857 72 D CB 0.003 40.550 40.800 -0.420 0.000 0.934 72 D HN 0.380 nan 8.370 nan 0.000 0.475 73 L N 0.657 121.256 121.223 -1.040 0.000 2.191 73 L HA -0.054 4.287 4.340 0.002 0.000 0.212 73 L C 2.494 178.648 176.870 -1.195 0.000 1.103 73 L CA 1.236 55.480 54.840 -0.993 0.000 0.769 73 L CB -0.827 40.945 42.059 -0.478 0.000 0.908 73 L HN 0.024 nan 8.230 nan 0.000 0.438 74 G N -1.751 106.146 108.800 -1.505 0.000 2.404 74 G HA2 -0.245 3.716 3.960 0.002 0.000 0.215 74 G HA3 -0.245 3.716 3.960 0.002 0.000 0.215 74 G C 1.486 176.107 174.900 -0.464 0.000 1.174 74 G CA 0.514 44.865 45.100 -1.249 0.000 0.780 74 G HN 0.407 nan 8.290 nan 0.000 0.537 75 H N -0.021 118.888 119.070 -0.268 0.000 2.353 75 H HA -0.079 4.478 4.556 0.001 0.000 0.300 75 H C 2.376 177.877 175.328 0.288 0.000 1.090 75 H CA 1.362 57.453 56.048 0.072 0.000 1.327 75 H CB -0.761 29.034 29.762 0.055 0.000 1.383 75 H HN 0.600 nan 8.280 nan 0.000 0.508 76 Y N 1.310 121.678 120.300 0.113 0.000 2.081 76 Y HA -0.221 4.330 4.550 0.001 0.000 0.280 76 Y C 2.716 178.711 175.900 0.158 0.000 1.163 76 Y CA 0.696 58.858 58.100 0.102 0.000 1.135 76 Y CB -0.212 38.247 38.460 -0.001 0.000 0.970 76 Y HN 0.228 nan 8.280 nan 0.000 0.498 77 E N 0.360 120.701 120.200 0.235 0.000 2.160 77 E HA -0.188 4.163 4.350 0.002 0.000 0.195 77 E C 1.952 178.684 176.600 0.220 0.000 0.991 77 E CA 0.838 57.364 56.400 0.210 0.000 0.810 77 E CB -0.206 29.614 29.700 0.200 0.000 0.742 77 E HN 0.495 nan 8.360 nan 0.000 0.466 78 R N -0.966 119.675 120.500 0.235 0.000 2.313 78 R HA 0.051 4.392 4.340 0.002 0.000 0.199 78 R C 1.042 177.394 176.300 0.086 0.000 0.958 78 R CA 0.354 56.544 56.100 0.150 0.000 1.047 78 R CB 0.237 30.631 30.300 0.157 0.000 0.955 78 R HN 0.143 nan 8.270 nan 0.000 0.481 79 F N -0.153 119.980 119.950 0.306 0.000 2.667 79 F HA 0.284 4.813 4.527 0.003 0.000 0.288 79 F C 0.924 176.926 175.800 0.337 0.000 1.086 79 F CA -0.436 57.780 58.000 0.361 0.000 1.297 79 F CB 0.750 39.843 39.000 0.154 0.000 1.059 79 F HN -0.173 nan 8.300 nan 0.000 0.624 80 I N -2.865 117.942 120.570 0.395 0.000 2.957 80 I HA 0.483 4.654 4.170 0.002 0.000 0.310 80 I C 0.706 176.935 176.117 0.187 0.000 1.063 80 I CA -0.937 60.519 61.300 0.260 0.000 1.033 80 I CB 1.904 40.010 38.000 0.178 0.000 1.230 80 I HN -0.197 nan 8.210 nan 0.000 0.447 81 R N 0.821 121.405 120.500 0.140 0.000 2.240 81 R HA 0.121 4.462 4.340 0.002 0.000 0.203 81 R C 0.137 176.503 176.300 0.109 0.000 1.011 81 R CA 0.291 56.455 56.100 0.107 0.000 1.007 81 R CB -0.442 29.903 30.300 0.075 0.000 0.911 81 R HN 0.701 nan 8.270 nan 0.000 0.468 82 T N 2.596 117.219 114.554 0.114 0.000 2.928 82 T HA 0.056 4.407 4.350 0.002 0.000 0.305 82 T C 0.477 175.254 174.700 0.129 0.000 1.035 82 T CA 0.127 62.297 62.100 0.117 0.000 1.145 82 T CB 0.954 69.883 68.868 0.101 0.000 0.963 82 T HN -0.219 nan 8.240 nan 0.000 0.545 83 K N 3.233 123.711 120.400 0.130 0.000 2.218 83 K HA 0.354 4.676 4.320 0.002 0.000 0.276 83 K C 0.387 177.077 176.600 0.149 0.000 1.022 83 K CA -0.417 55.956 56.287 0.142 0.000 0.946 83 K CB 0.763 33.338 32.500 0.125 0.000 1.000 83 K HN 0.539 nan 8.250 nan 0.000 0.468 84 M N 1.010 120.718 119.600 0.180 0.000 2.288 84 M HA 0.217 4.698 4.480 0.002 0.000 0.334 84 M C 0.762 177.158 176.300 0.160 0.000 1.150 84 M CA -0.273 55.133 55.300 0.178 0.000 1.118 84 M CB 1.165 33.892 32.600 0.212 0.000 1.501 84 M HN 0.723 nan 8.290 nan 0.000 0.462 85 S N 1.321 117.107 115.700 0.142 0.000 2.811 85 S HA 0.557 5.028 4.470 0.002 0.000 0.311 85 S C 0.742 175.417 174.600 0.125 0.000 1.152 85 S CA -0.735 57.539 58.200 0.123 0.000 0.864 85 S CB 2.015 65.279 63.200 0.108 0.000 1.226 85 S HN 0.662 nan 8.310 nan 0.000 0.541 86 R N 0.767 121.332 120.500 0.108 0.000 2.127 86 R HA 0.075 4.416 4.340 0.002 0.000 0.238 86 R C 2.080 178.460 176.300 0.134 0.000 1.134 86 R CA 1.445 57.613 56.100 0.114 0.000 0.975 86 R CB -1.279 29.077 30.300 0.095 0.000 0.865 86 R HN 0.789 nan 8.270 nan 0.000 0.447 87 R N -0.127 120.446 120.500 0.121 0.000 2.249 87 R HA -0.098 4.243 4.340 0.002 0.000 0.230 87 R C 1.023 177.429 176.300 0.177 0.000 1.121 87 R CA 1.542 57.719 56.100 0.130 0.000 0.997 87 R CB -0.286 30.078 30.300 0.106 0.000 0.867 87 R HN 0.309 nan 8.270 nan 0.000 0.465 88 N N 0.057 118.858 118.700 0.169 0.000 2.322 88 N HA 0.017 4.758 4.740 0.002 0.000 0.194 88 N C -0.569 175.049 175.510 0.180 0.000 1.126 88 N CA 0.151 53.304 53.050 0.172 0.000 0.845 88 N CB 0.343 38.926 38.487 0.160 0.000 0.976 88 N HN 0.180 nan 8.380 nan 0.000 0.475 89 N N 0.376 119.203 118.700 0.211 0.000 2.493 89 N HA 0.233 4.974 4.740 0.002 0.000 0.279 89 N C -1.887 173.774 175.510 0.252 0.000 1.082 89 N CA -0.501 52.631 53.050 0.136 0.000 0.963 89 N CB 1.112 39.658 38.487 0.098 0.000 1.627 89 N HN -0.042 nan 8.380 nan 0.000 0.499 90 F N -0.292 119.673 119.950 0.025 0.000 2.645 90 F HA 0.643 5.171 4.527 0.001 0.000 0.310 90 F C -0.497 175.333 175.800 0.050 0.000 1.102 90 F CA -0.778 57.254 58.000 0.053 0.000 0.952 90 F CB 1.315 40.360 39.000 0.075 0.000 1.326 90 F HN 0.209 nan 8.300 nan 0.000 0.456 91 T N -2.445 112.247 114.554 0.229 0.000 2.942 91 T HA 0.350 4.701 4.350 0.002 0.000 0.289 91 T C 0.538 175.437 174.700 0.332 0.000 1.044 91 T CA -0.207 61.968 62.100 0.126 0.000 1.023 91 T CB 1.449 70.350 68.868 0.056 0.000 1.123 91 T HN 0.727 nan 8.240 nan 0.000 0.512 92 T N 1.183 115.884 114.554 0.245 0.000 2.803 92 T HA -0.003 4.349 4.350 0.002 0.000 0.269 92 T C 2.156 177.021 174.700 0.275 0.000 1.052 92 T CA 1.843 64.052 62.100 0.182 0.000 1.136 92 T CB -0.897 67.957 68.868 -0.023 0.000 0.864 92 T HN 0.870 nan 8.240 nan 0.000 0.467 93 G N 1.457 110.384 108.800 0.212 0.000 2.421 93 G HA2 -0.187 3.774 3.960 0.002 0.000 0.217 93 G HA3 -0.187 3.774 3.960 0.002 0.000 0.217 93 G C 1.580 176.612 174.900 0.220 0.000 1.143 93 G CA 0.851 46.067 45.100 0.194 0.000 0.784 93 G HN 0.506 nan 8.290 nan 0.000 0.541 94 R N 0.353 120.990 120.500 0.228 0.000 2.092 94 R HA 0.055 4.396 4.340 0.002 0.000 0.231 94 R C 2.198 178.611 176.300 0.189 0.000 1.119 94 R CA 0.957 57.175 56.100 0.198 0.000 0.970 94 R CB -0.468 29.956 30.300 0.205 0.000 0.864 94 R HN 0.263 nan 8.270 nan 0.000 0.440 95 I N 0.452 121.165 120.570 0.239 0.000 2.076 95 I HA -0.282 3.889 4.170 0.002 0.000 0.237 95 I C 2.029 178.209 176.117 0.105 0.000 1.059 95 I CA 1.696 63.092 61.300 0.160 0.000 1.317 95 I CB -1.391 36.720 38.000 0.185 0.000 1.037 95 I HN 0.134 nan 8.210 nan 0.000 0.398 96 Y N 1.156 121.494 120.300 0.063 0.000 2.139 96 Y HA -0.293 4.255 4.550 -0.002 0.000 0.282 96 Y C 3.179 179.104 175.900 0.042 0.000 1.179 96 Y CA 2.291 60.412 58.100 0.035 0.000 1.161 96 Y CB -0.800 37.671 38.460 0.019 0.000 0.970 96 Y HN 0.135 nan 8.280 nan 0.000 0.511 97 S N -0.289 115.539 115.700 0.213 0.000 2.374 97 S HA -0.230 4.241 4.470 0.002 0.000 0.227 97 S C 1.671 176.334 174.600 0.104 0.000 1.037 97 S CA 1.829 60.111 58.200 0.138 0.000 1.024 97 S CB -0.406 62.866 63.200 0.119 0.000 0.861 97 S HN 0.464 nan 8.310 nan 0.000 0.456 98 D N 0.565 121.022 120.400 0.094 0.000 2.078 98 D HA -0.059 4.582 4.640 0.002 0.000 0.193 98 D C 2.105 178.458 176.300 0.088 0.000 0.990 98 D CA 1.225 55.269 54.000 0.074 0.000 0.827 98 D CB -0.864 39.967 40.800 0.051 0.000 0.975 98 D HN 0.254 nan 8.370 nan 0.000 0.451 99 V N 1.004 120.958 119.914 0.066 0.000 2.453 99 V HA -0.216 3.905 4.120 0.002 0.000 0.252 99 V C 2.511 178.646 176.094 0.069 0.000 1.068 99 V CA 1.134 63.476 62.300 0.070 0.000 1.070 99 V CB -0.431 31.335 31.823 -0.094 0.000 0.664 99 V HN 0.226 nan 8.190 nan 0.000 0.461 100 L N -1.115 120.145 121.223 0.061 0.000 2.291 100 L HA -0.125 4.217 4.340 0.002 0.000 0.214 100 L C 2.659 179.577 176.870 0.080 0.000 1.120 100 L CA 1.155 56.033 54.840 0.063 0.000 0.799 100 L CB -0.284 41.823 42.059 0.080 0.000 0.925 100 L HN 0.260 nan 8.230 nan 0.000 0.446 101 R N -0.112 120.443 120.500 0.091 0.000 2.048 101 R HA -0.046 4.295 4.340 0.002 0.000 0.224 101 R C 2.209 178.570 176.300 0.101 0.000 1.163 101 R CA 0.921 57.069 56.100 0.079 0.000 0.956 101 R CB -0.269 30.068 30.300 0.062 0.000 0.849 101 R HN 0.036 nan 8.270 nan 0.000 0.435 102 K N 0.622 121.102 120.400 0.134 0.000 2.071 102 K HA -0.303 4.018 4.320 0.002 0.000 0.217 102 K C 1.983 178.718 176.600 0.225 0.000 1.054 102 K CA 1.988 58.358 56.287 0.138 0.000 0.937 102 K CB -0.194 32.426 32.500 0.200 0.000 0.719 102 K HN 0.260 nan 8.250 nan 0.000 0.454 103 E N 1.128 121.550 120.200 0.371 0.000 1.995 103 E HA -0.200 4.151 4.350 0.002 0.000 0.207 103 E C 0.256 176.946 176.600 0.151 0.000 1.016 103 E CA 1.171 57.753 56.400 0.303 0.000 0.865 103 E CB -0.004 29.747 29.700 0.084 0.000 0.797 103 E HN 0.170 nan 8.360 nan 0.000 0.491 104 R N 1.051 121.606 120.500 0.091 0.000 3.072 104 R HA -0.070 4.271 4.340 0.002 0.000 0.220 104 R C 0.629 176.962 176.300 0.054 0.000 1.627 104 R CA 0.980 57.115 56.100 0.058 0.000 1.079 104 R CB -0.511 29.814 30.300 0.041 0.000 1.217 104 R HN 0.424 nan 8.270 nan 0.000 0.615 105 R N -1.506 119.026 120.500 0.053 0.000 2.544 105 R HA -0.068 4.273 4.340 0.002 0.000 0.033 105 R C 0.631 176.945 176.300 0.023 0.000 0.502 105 R CA 0.603 56.722 56.100 0.033 0.000 0.799 105 R CB -0.880 29.435 30.300 0.025 0.000 0.824 105 R HN 0.506 nan 8.270 nan 0.000 0.587 106 G N 1.190 110.016 108.800 0.043 0.000 3.922 106 G HA2 -0.419 3.542 3.960 0.002 0.000 0.208 106 G HA3 -0.419 3.542 3.960 0.002 0.000 0.208 106 G C 0.594 175.500 174.900 0.010 0.000 1.491 106 G CA 0.628 45.745 45.100 0.029 0.000 1.017 106 G HN 0.286 nan 8.290 nan 0.000 0.603 107 D N 0.407 120.761 120.400 -0.078 0.000 7.473 107 D HA -0.305 4.336 4.640 0.002 0.000 0.210 107 D C 1.685 177.782 176.300 -0.338 0.000 2.038 107 D CA 2.587 56.432 54.000 -0.257 0.000 0.668 107 D CB -0.773 39.784 40.800 -0.405 0.000 0.663 107 D HN 0.702 nan 8.370 nan 0.000 0.943 108 Y N -0.516 119.802 120.300 0.030 0.000 2.516 108 Y HA 0.238 4.791 4.550 0.004 0.000 0.291 108 Y C 0.968 176.888 175.900 0.034 0.000 1.131 108 Y CA 0.145 58.274 58.100 0.049 0.000 1.281 108 Y CB 0.176 38.662 38.460 0.044 0.000 1.013 108 Y HN -0.091 nan 8.280 nan 0.000 0.554 109 L N 0.203 121.491 121.223 0.108 0.000 3.550 109 L HA -0.254 4.087 4.340 0.002 0.000 0.523 109 L C 1.203 178.116 176.870 0.071 0.000 1.312 109 L CA 0.417 55.296 54.840 0.065 0.000 0.864 109 L CB -2.070 40.016 42.059 0.044 0.000 1.592 109 L HN 0.547 nan 8.230 nan 0.000 0.859 110 G N -0.725 108.116 108.800 0.068 0.000 2.225 110 G HA2 -0.202 3.760 3.960 0.002 0.000 0.272 110 G HA3 -0.202 3.760 3.960 0.002 0.000 0.272 110 G C 0.657 175.583 174.900 0.043 0.000 0.996 110 G CA 0.928 46.054 45.100 0.045 0.000 0.710 110 G HN 1.424 nan 8.290 nan 0.000 0.522 111 A N -0.755 122.111 122.820 0.076 0.000 2.332 111 A HA 0.699 5.020 4.320 0.002 0.000 0.258 111 A C 0.762 178.343 177.584 -0.005 0.000 1.087 111 A CA 0.693 52.771 52.037 0.069 0.000 0.802 111 A CB 0.526 19.616 19.000 0.150 0.000 1.042 111 A HN 0.588 nan 8.150 nan 0.000 0.489 112 T N 1.676 116.209 114.554 -0.035 0.000 2.737 112 T HA 0.368 4.719 4.350 0.002 0.000 0.296 112 T C 0.031 174.533 174.700 -0.329 0.000 0.922 112 T CA -0.051 61.975 62.100 -0.124 0.000 1.079 112 T CB -0.028 68.797 68.868 -0.072 0.000 0.892 112 T HN 0.398 nan 8.240 nan 0.000 0.514 113 V N 6.349 125.949 119.914 -0.523 0.000 2.470 113 V HA 0.214 4.335 4.120 0.002 0.000 0.276 113 V C 0.496 176.215 176.094 -0.625 0.000 1.040 113 V CA -0.083 61.593 62.300 -1.040 0.000 1.008 113 V CB 0.498 31.790 31.823 -0.885 0.000 0.990 113 V HN 0.808 nan 8.190 nan 0.000 0.477 114 Q N 2.691 122.176 119.800 -0.524 0.000 2.633 114 Q HA 0.459 4.800 4.340 0.002 0.000 0.292 114 Q C 0.862 176.843 176.000 -0.032 0.000 1.089 114 Q CA -0.938 54.785 55.803 -0.133 0.000 0.811 114 Q CB 2.207 30.933 28.738 -0.019 0.000 1.472 114 Q HN 0.350 nan 8.270 nan 0.000 0.464 115 V N 0.403 120.300 119.914 -0.028 0.000 2.255 115 V HA -0.146 3.975 4.120 0.002 0.000 0.247 115 V C 0.932 177.023 176.094 -0.005 0.000 1.051 115 V CA 1.623 63.899 62.300 -0.040 0.000 1.018 115 V CB -0.005 31.811 31.823 -0.011 0.000 0.641 115 V HN 0.499 nan 8.190 nan 0.000 0.445 116 I N 1.606 122.190 120.570 0.023 0.000 2.321 116 I HA 0.250 4.421 4.170 0.002 0.000 0.291 116 I C -1.779 174.385 176.117 0.078 0.000 0.998 116 I CA -1.398 59.916 61.300 0.022 0.000 1.227 116 I CB 1.755 39.757 38.000 0.004 0.000 1.368 116 I HN 0.181 nan 8.210 nan 0.000 0.466 117 P HA 0.144 nan 4.420 nan 0.000 0.281 117 P C 0.893 178.096 177.300 -0.161 0.000 1.291 117 P CA 0.451 63.487 63.100 -0.107 0.000 0.906 117 P CB 0.285 31.870 31.700 -0.191 0.000 1.388 118 H N 0.326 119.359 119.070 -0.062 0.000 2.321 118 H HA -0.123 4.433 4.556 0.000 0.000 0.295 118 H C 1.875 177.142 175.328 -0.101 0.000 1.102 118 H CA 1.423 57.423 56.048 -0.081 0.000 1.266 118 H CB -1.016 28.575 29.762 -0.284 0.000 1.363 118 H HN 0.047 nan 8.280 nan 0.000 0.492 119 I N 0.606 121.154 120.570 -0.038 0.000 2.193 119 I HA -0.183 3.988 4.170 0.002 0.000 0.240 119 I C 2.535 178.623 176.117 -0.048 0.000 1.084 119 I CA 1.795 63.017 61.300 -0.131 0.000 1.365 119 I CB -1.390 36.461 38.000 -0.249 0.000 1.064 119 I HN 0.471 nan 8.210 nan 0.000 0.410 120 T N -0.487 114.051 114.554 -0.027 0.000 2.759 120 T HA -0.173 4.178 4.350 0.002 0.000 0.269 120 T C 1.780 176.484 174.700 0.008 0.000 1.042 120 T CA 1.449 63.554 62.100 0.007 0.000 1.140 120 T CB -0.515 68.352 68.868 -0.003 0.000 0.864 120 T HN 0.137 nan 8.240 nan 0.000 0.455 121 N N 2.321 121.009 118.700 -0.020 0.000 2.069 121 N HA 0.046 4.787 4.740 0.002 0.000 0.191 121 N C 2.275 177.781 175.510 -0.006 0.000 1.031 121 N CA 1.685 54.721 53.050 -0.023 0.000 0.852 121 N CB -0.973 37.486 38.487 -0.046 0.000 1.018 121 N HN 0.617 nan 8.380 nan 0.000 0.423 122 A N 0.591 123.414 122.820 0.004 0.000 1.978 122 A HA -0.087 4.234 4.320 0.002 0.000 0.220 122 A C 2.330 179.902 177.584 -0.021 0.000 1.170 122 A CA 0.951 52.984 52.037 -0.006 0.000 0.636 122 A CB -0.611 18.391 19.000 0.003 0.000 0.810 122 A HN 0.264 nan 8.150 nan 0.000 0.448 123 I N -0.555 120.049 120.570 0.056 0.000 2.233 123 I HA -0.240 3.931 4.170 0.002 0.000 0.243 123 I C 2.410 178.575 176.117 0.079 0.000 1.093 123 I CA 1.440 62.835 61.300 0.159 0.000 1.380 123 I CB -0.187 38.013 38.000 0.332 0.000 1.067 123 I HN 0.277 nan 8.210 nan 0.000 0.413 124 K N 0.419 120.847 120.400 0.046 0.000 2.032 124 K HA -0.249 4.073 4.320 0.002 0.000 0.209 124 K C 2.034 178.624 176.600 -0.018 0.000 1.048 124 K CA 1.544 57.838 56.287 0.011 0.000 0.927 124 K CB -0.319 32.174 32.500 -0.012 0.000 0.712 124 K HN 0.312 nan 8.250 nan 0.000 0.441 125 E N 1.074 121.251 120.200 -0.038 0.000 2.065 125 E HA -0.232 4.119 4.350 0.002 0.000 0.201 125 E C 2.171 178.724 176.600 -0.079 0.000 1.016 125 E CA 1.398 57.767 56.400 -0.051 0.000 0.818 125 E CB 0.096 29.760 29.700 -0.059 0.000 0.749 125 E HN 0.229 nan 8.360 nan 0.000 0.453 126 R N -0.161 120.233 120.500 -0.177 0.000 2.115 126 R HA -0.102 4.239 4.340 0.002 0.000 0.230 126 R C 2.422 178.662 176.300 -0.100 0.000 1.111 126 R CA 1.048 56.969 56.100 -0.297 0.000 0.976 126 R CB -0.173 29.605 30.300 -0.871 0.000 0.870 126 R HN 0.137 nan 8.270 nan 0.000 0.445 127 V N 1.622 121.548 119.914 0.019 0.000 2.307 127 V HA -0.218 3.903 4.120 0.002 0.000 0.245 127 V C 2.354 178.538 176.094 0.150 0.000 1.045 127 V CA 1.575 63.973 62.300 0.164 0.000 1.024 127 V CB -0.418 31.514 31.823 0.183 0.000 0.651 127 V HN 0.238 nan 8.190 nan 0.000 0.449 128 L N -0.078 121.194 121.223 0.081 0.000 2.012 128 L HA -0.231 4.110 4.340 0.002 0.000 0.210 128 L C 2.617 179.556 176.870 0.115 0.000 1.073 128 L CA 2.162 57.073 54.840 0.117 0.000 0.748 128 L CB -0.784 41.308 42.059 0.055 0.000 0.891 128 L HN 0.394 nan 8.230 nan 0.000 0.431 129 E N 0.337 120.572 120.200 0.058 0.000 2.219 129 E HA -0.223 4.128 4.350 0.002 0.000 0.198 129 E C 1.981 178.632 176.600 0.085 0.000 0.998 129 E CA 1.275 57.704 56.400 0.049 0.000 0.818 129 E CB -0.066 29.636 29.700 0.004 0.000 0.741 129 E HN 0.538 nan 8.360 nan 0.000 0.477 130 G N -0.685 108.183 108.800 0.112 0.000 2.887 130 G HA2 0.017 3.978 3.960 0.002 0.000 0.211 130 G HA3 0.017 3.978 3.960 0.002 0.000 0.211 130 G C 1.319 176.303 174.900 0.139 0.000 1.152 130 G CA 0.357 45.533 45.100 0.127 0.000 0.769 130 G HN 0.331 nan 8.290 nan 0.000 0.541 131 G N -0.036 108.869 108.800 0.175 0.000 2.494 131 G HA2 0.020 3.981 3.960 0.002 0.000 0.216 131 G HA3 0.020 3.981 3.960 0.002 0.000 0.216 131 G C 0.652 175.687 174.900 0.226 0.000 1.140 131 G CA -0.208 44.976 45.100 0.140 0.000 0.801 131 G HN 0.264 nan 8.290 nan 0.000 0.536 132 E N 1.118 121.419 120.200 0.167 0.000 3.661 132 E HA -0.063 4.288 4.350 0.002 0.000 0.262 132 E C 1.190 177.790 176.600 0.000 0.000 0.817 132 E CA 1.043 57.493 56.400 0.084 0.000 0.977 132 E CB -0.715 29.021 29.700 0.060 0.000 0.854 132 E HN 0.587 nan 8.360 nan 0.000 0.566 133 G N 4.678 113.436 108.800 -0.070 0.000 2.374 133 G HA2 -0.244 3.717 3.960 0.002 0.000 0.289 133 G HA3 -0.244 3.717 3.960 0.002 0.000 0.289 133 G C -0.258 174.420 174.900 -0.370 0.000 1.004 133 G CA 0.567 45.558 45.100 -0.182 0.000 1.292 133 G HN 0.692 nan 8.290 nan 0.000 0.502 134 H N -0.627 118.364 119.070 -0.131 0.000 2.961 134 H HA 0.247 4.805 4.556 0.002 0.000 0.371 134 H C 0.382 175.594 175.328 -0.194 0.000 1.190 134 H CA -0.619 55.343 56.048 -0.143 0.000 1.138 134 H CB 1.960 31.632 29.762 -0.150 0.000 1.816 134 H HN 0.175 nan 8.280 nan 0.000 0.551 135 D N 0.798 121.175 120.400 -0.039 0.000 2.103 135 D HA -0.007 4.634 4.640 0.002 0.000 0.199 135 D C 0.539 176.712 176.300 -0.212 0.000 0.978 135 D CA 1.190 55.119 54.000 -0.120 0.000 0.829 135 D CB 0.673 41.433 40.800 -0.068 0.000 0.981 135 D HN 0.067 nan 8.370 nan 0.000 0.464 136 V N 1.193 121.003 119.914 -0.173 0.000 2.588 136 V HA 0.352 4.473 4.120 0.002 0.000 0.304 136 V C -0.247 175.677 176.094 -0.284 0.000 1.042 136 V CA -0.833 61.317 62.300 -0.249 0.000 0.877 136 V CB 2.735 34.499 31.823 -0.098 0.000 0.996 136 V HN -0.241 nan 8.190 nan 0.000 0.425 137 V N 5.691 125.349 119.914 -0.427 0.000 2.409 137 V HA 0.493 4.614 4.120 0.002 0.000 0.291 137 V C -0.564 175.355 176.094 -0.292 0.000 1.020 137 V CA -0.571 61.495 62.300 -0.390 0.000 0.848 137 V CB 1.640 33.161 31.823 -0.503 0.000 0.990 137 V HN 0.638 nan 8.190 nan 0.000 0.430 138 L N 5.711 126.786 121.223 -0.248 0.000 2.257 138 L HA 0.473 4.814 4.340 0.002 0.000 0.290 138 L C -0.132 176.631 176.870 -0.178 0.000 1.044 138 L CA 0.071 54.780 54.840 -0.217 0.000 0.810 138 L CB 1.626 43.541 42.059 -0.239 0.000 1.193 138 L HN 0.459 nan 8.230 nan 0.000 0.425 139 V N 3.077 122.926 119.914 -0.108 0.000 2.311 139 V HA 0.269 4.391 4.120 0.002 0.000 0.275 139 V C 0.289 176.391 176.094 0.013 0.000 1.022 139 V CA -0.724 61.574 62.300 -0.003 0.000 0.830 139 V CB 1.004 32.930 31.823 0.170 0.000 1.012 139 V HN 0.655 nan 8.190 nan 0.000 0.452 140 E N 4.880 125.054 120.200 -0.043 0.000 2.105 140 E HA 0.289 4.640 4.350 0.002 0.000 0.285 140 E C -0.794 175.767 176.600 -0.065 0.000 1.055 140 E CA -0.666 55.722 56.400 -0.018 0.000 0.843 140 E CB 0.811 30.527 29.700 0.027 0.000 1.067 140 E HN 0.465 nan 8.360 nan 0.000 0.398 141 I N 4.281 124.838 120.570 -0.022 0.000 2.337 141 I HA 0.171 4.342 4.170 0.002 0.000 0.291 141 I C 1.165 177.274 176.117 -0.013 0.000 1.046 141 I CA -0.122 61.136 61.300 -0.070 0.000 1.324 141 I CB 0.282 38.304 38.000 0.036 0.000 1.409 141 I HN 0.506 nan 8.210 nan 0.000 0.494 142 G N 3.856 112.624 108.800 -0.054 0.000 2.684 142 G HA2 0.466 4.427 3.960 0.002 0.000 0.255 142 G HA3 0.466 4.427 3.960 0.002 0.000 0.255 142 G C 0.449 175.399 174.900 0.083 0.000 1.219 142 G CA 0.340 45.448 45.100 0.013 0.000 0.901 142 G HN 1.073 nan 8.290 nan 0.000 0.548 143 G N -1.416 107.436 108.800 0.087 0.000 2.752 143 G HA2 0.125 4.086 3.960 0.002 0.000 0.234 143 G HA3 0.125 4.086 3.960 0.002 0.000 0.234 143 G C -0.052 174.903 174.900 0.092 0.000 1.367 143 G CA 0.099 45.258 45.100 0.098 0.000 0.879 143 G HN 1.450 nan 8.290 nan 0.000 0.563 144 T N -0.191 114.416 114.554 0.088 0.000 2.797 144 T HA 0.533 4.884 4.350 0.002 0.000 0.279 144 T C 0.530 175.287 174.700 0.096 0.000 0.991 144 T CA -0.320 61.834 62.100 0.090 0.000 0.979 144 T CB 1.923 70.834 68.868 0.072 0.000 0.943 144 T HN 1.106 nan 8.240 nan 0.000 0.444 145 V N 3.486 123.478 119.914 0.129 0.000 2.506 145 V HA 0.328 4.449 4.120 0.002 0.000 0.296 145 V C 1.506 177.629 176.094 0.049 0.000 1.004 145 V CA 1.941 64.294 62.300 0.090 0.000 1.150 145 V CB -0.256 31.628 31.823 0.101 0.000 0.911 145 V HN 1.333 nan 8.190 nan 0.000 0.476 146 G N 3.795 112.612 108.800 0.028 0.000 2.624 146 G HA2 -0.124 3.837 3.960 0.002 0.000 0.190 146 G HA3 -0.124 3.837 3.960 0.002 0.000 0.190 146 G C -0.137 174.781 174.900 0.031 0.000 1.008 146 G CA -0.186 44.927 45.100 0.022 0.000 0.731 146 G HN 0.622 nan 8.290 nan 0.000 0.478 147 D N 0.886 121.309 120.400 0.039 0.000 2.329 147 D HA 0.483 5.124 4.640 0.002 0.000 0.246 147 D C 2.113 178.426 176.300 0.021 0.000 1.111 147 D CA 0.115 54.136 54.000 0.035 0.000 0.941 147 D CB 1.168 41.995 40.800 0.046 0.000 1.169 147 D HN 0.409 nan 8.370 nan 0.000 0.441 148 I N -1.603 118.974 120.570 0.011 0.000 2.233 148 I HA -0.165 4.006 4.170 0.002 0.000 0.243 148 I C 1.619 177.726 176.117 -0.016 0.000 1.093 148 I CA 0.803 62.102 61.300 -0.003 0.000 1.380 148 I CB -0.453 37.543 38.000 -0.007 0.000 1.067 148 I HN 0.097 nan 8.210 nan 0.000 0.413 149 E N 1.700 121.893 120.200 -0.012 0.000 2.236 149 E HA -0.221 4.130 4.350 0.002 0.000 0.205 149 E C 2.289 178.849 176.600 -0.066 0.000 1.028 149 E CA 2.017 58.398 56.400 -0.032 0.000 0.827 149 E CB -0.298 29.408 29.700 0.011 0.000 0.735 149 E HN 0.518 nan 8.360 nan 0.000 0.470 150 S N -0.481 115.218 115.700 -0.001 0.000 2.357 150 S HA -0.054 4.417 4.470 0.002 0.000 0.221 150 S C 1.746 176.346 174.600 0.001 0.000 1.031 150 S CA 0.641 58.872 58.200 0.051 0.000 0.982 150 S CB -0.225 63.035 63.200 0.099 0.000 0.853 150 S HN 0.180 nan 8.310 nan 0.000 0.458 151 L N 1.464 122.678 121.223 -0.014 0.000 2.241 151 L HA -0.307 4.034 4.340 0.002 0.000 0.244 151 L C -0.733 176.122 176.870 -0.025 0.000 1.128 151 L CA 2.137 56.965 54.840 -0.020 0.000 0.849 151 L CB -2.471 39.573 42.059 -0.026 0.000 0.965 151 L HN 0.265 nan 8.230 nan 0.000 0.444 152 P HA -0.211 nan 4.420 nan 0.000 0.216 152 P C 1.716 179.028 177.300 0.020 0.000 1.150 152 P CA 1.823 64.873 63.100 -0.084 0.000 0.843 152 P CB -0.192 31.410 31.700 -0.162 0.000 0.787 153 F N -0.753 119.216 119.950 0.031 0.000 2.113 153 F HA -0.128 4.401 4.527 0.002 0.000 0.297 153 F C 2.453 178.246 175.800 -0.013 0.000 1.103 153 F CA 0.447 58.459 58.000 0.020 0.000 1.248 153 F CB -0.747 38.257 39.000 0.007 0.000 0.999 153 F HN -0.225 nan 8.300 nan 0.000 0.475 154 L N -0.112 121.231 121.223 0.200 0.000 2.056 154 L HA -0.205 4.136 4.340 0.002 0.000 0.207 154 L C 2.382 179.266 176.870 0.022 0.000 1.078 154 L CA 1.268 56.159 54.840 0.086 0.000 0.749 154 L CB -0.576 41.516 42.059 0.054 0.000 0.901 154 L HN 0.062 nan 8.230 nan 0.000 0.433 155 E N 0.763 120.976 120.200 0.022 0.000 2.077 155 E HA -0.207 4.145 4.350 0.002 0.000 0.193 155 E C 2.124 178.719 176.600 -0.008 0.000 0.989 155 E CA 1.623 58.020 56.400 -0.005 0.000 0.800 155 E CB -0.168 29.528 29.700 -0.007 0.000 0.746 155 E HN 0.345 nan 8.360 nan 0.000 0.452 156 A N 1.249 124.082 122.820 0.022 0.000 1.877 156 A HA -0.132 4.189 4.320 0.002 0.000 0.216 156 A C 2.405 179.945 177.584 -0.074 0.000 1.186 156 A CA 1.841 53.885 52.037 0.012 0.000 0.620 156 A CB -1.054 18.002 19.000 0.093 0.000 0.822 156 A HN 0.548 nan 8.150 nan 0.000 0.443 157 I N -3.166 117.313 120.570 -0.151 0.000 2.676 157 I HA -0.079 4.092 4.170 0.002 0.000 0.259 157 I C 2.272 178.202 176.117 -0.312 0.000 1.194 157 I CA 1.582 62.583 61.300 -0.499 0.000 1.473 157 I CB -0.325 37.107 38.000 -0.946 0.000 1.096 157 I HN 0.271 nan 8.210 nan 0.000 0.443 158 R N 1.263 121.715 120.500 -0.081 0.000 2.066 158 R HA -0.148 4.193 4.340 0.002 0.000 0.232 158 R C 2.331 178.637 176.300 0.010 0.000 1.131 158 R CA 1.809 57.916 56.100 0.012 0.000 0.955 158 R CB -0.276 29.996 30.300 -0.047 0.000 0.851 158 R HN 0.507 nan 8.270 nan 0.000 0.432 159 Q N -0.016 119.770 119.800 -0.023 0.000 2.077 159 Q HA -0.227 4.114 4.340 0.002 0.000 0.206 159 Q C 2.282 178.278 176.000 -0.006 0.000 0.989 159 Q CA 2.281 58.076 55.803 -0.014 0.000 0.853 159 Q CB -0.137 28.588 28.738 -0.022 0.000 0.907 159 Q HN 0.411 nan 8.270 nan 0.000 0.418 160 M N -0.180 119.395 119.600 -0.042 0.000 2.065 160 M HA -0.231 4.251 4.480 0.002 0.000 0.259 160 M C 2.407 178.740 176.300 0.055 0.000 1.069 160 M CA 1.625 56.906 55.300 -0.031 0.000 1.110 160 M CB -0.470 32.077 32.600 -0.089 0.000 1.328 160 M HN 0.298 nan 8.290 nan 0.000 0.405 161 A N -0.262 122.627 122.820 0.114 0.000 1.908 161 A HA -0.122 4.199 4.320 0.002 0.000 0.218 161 A C 2.209 179.899 177.584 0.176 0.000 1.181 161 A CA 1.793 53.977 52.037 0.245 0.000 0.627 161 A CB -1.010 18.284 19.000 0.489 0.000 0.818 161 A HN 0.335 nan 8.150 nan 0.000 0.445 162 V N 0.099 120.084 119.914 0.119 0.000 2.307 162 V HA -0.247 3.874 4.120 0.002 0.000 0.245 162 V C 2.625 178.760 176.094 0.068 0.000 1.045 162 V CA 2.471 64.820 62.300 0.080 0.000 1.024 162 V CB -0.740 31.110 31.823 0.046 0.000 0.651 162 V HN 0.789 nan 8.190 nan 0.000 0.449 163 E N 0.889 121.122 120.200 0.056 0.000 2.023 163 E HA -0.222 4.130 4.350 0.002 0.000 0.196 163 E C 1.925 178.564 176.600 0.066 0.000 1.003 163 E CA 2.077 58.504 56.400 0.045 0.000 0.809 163 E CB -0.502 29.212 29.700 0.024 0.000 0.755 163 E HN 0.565 nan 8.360 nan 0.000 0.449 164 I N -0.187 120.434 120.570 0.085 0.000 2.315 164 I HA 0.058 4.229 4.170 0.002 0.000 0.248 164 I C 1.145 177.348 176.117 0.143 0.000 1.117 164 I CA 0.760 62.134 61.300 0.124 0.000 1.404 164 I CB -0.480 37.604 38.000 0.140 0.000 1.071 164 I HN 0.378 nan 8.210 nan 0.000 0.419 165 G N 0.468 109.344 108.800 0.127 0.000 2.712 165 G HA2 -0.194 3.767 3.960 0.002 0.000 0.686 165 G HA3 -0.194 3.767 3.960 0.002 0.000 0.686 165 G C 0.336 175.290 174.900 0.091 0.000 1.181 165 G CA -0.449 44.708 45.100 0.095 0.000 0.762 165 G HN 0.153 nan 8.290 nan 0.000 0.641 166 R N 0.107 120.657 120.500 0.083 0.000 2.226 166 R HA -0.149 4.192 4.340 0.002 0.000 0.246 166 R C 1.993 178.312 176.300 0.032 0.000 1.161 166 R CA 1.913 58.067 56.100 0.091 0.000 0.997 166 R CB -0.052 30.288 30.300 0.066 0.000 0.870 166 R HN 0.659 nan 8.270 nan 0.000 0.465 167 E N -0.849 119.283 120.200 -0.114 0.000 2.435 167 E HA -0.079 4.272 4.350 0.002 0.000 0.195 167 E C 0.449 176.747 176.600 -0.504 0.000 1.029 167 E CA 0.808 57.016 56.400 -0.319 0.000 0.865 167 E CB 0.258 29.685 29.700 -0.455 0.000 0.833 167 E HN 0.520 nan 8.360 nan 0.000 0.510 168 H N -0.361 118.781 119.070 0.119 0.000 2.865 168 H HA 0.205 4.762 4.556 0.002 0.000 0.247 168 H C -0.109 175.191 175.328 -0.046 0.000 1.181 168 H CA 0.040 56.036 56.048 -0.086 0.000 0.975 168 H CB 0.572 30.276 29.762 -0.096 0.000 1.899 168 H HN 0.005 nan 8.280 nan 0.000 0.651 169 T N -0.727 114.008 114.554 0.302 0.000 2.956 169 T HA 0.705 5.056 4.350 0.002 0.000 0.312 169 T C -0.515 174.377 174.700 0.320 0.000 1.151 169 T CA -0.744 61.510 62.100 0.257 0.000 1.024 169 T CB 2.461 71.488 68.868 0.265 0.000 1.140 169 T HN 0.022 nan 8.240 nan 0.000 0.473 170 L N 1.455 122.768 121.223 0.149 0.000 2.424 170 L HA 0.682 5.023 4.340 0.002 0.000 0.258 170 L C -1.495 175.369 176.870 -0.010 0.000 0.995 170 L CA -1.102 53.814 54.840 0.127 0.000 0.821 170 L CB 2.475 44.566 42.059 0.052 0.000 1.383 170 L HN 0.680 nan 8.230 nan 0.000 0.410 171 F N 2.459 122.547 119.950 0.231 0.000 2.402 171 F HA 0.514 5.046 4.527 0.009 0.000 0.355 171 F C 0.132 176.031 175.800 0.165 0.000 1.123 171 F CA -0.278 57.864 58.000 0.237 0.000 1.021 171 F CB 1.770 40.883 39.000 0.188 0.000 1.160 171 F HN 0.235 nan 8.300 nan 0.000 0.451 172 M N 4.778 124.547 119.600 0.282 0.000 2.072 172 M HA 0.306 4.787 4.480 0.002 0.000 0.331 172 M C -1.555 174.885 176.300 0.232 0.000 1.004 172 M CA -0.541 54.874 55.300 0.191 0.000 0.952 172 M CB 0.628 33.282 32.600 0.090 0.000 1.511 172 M HN 0.668 nan 8.290 nan 0.000 0.422 173 H N 3.575 122.701 119.070 0.093 0.000 2.469 173 H HA 0.601 5.160 4.556 0.005 0.000 0.342 173 H C -1.867 173.480 175.328 0.032 0.000 1.115 173 H CA -0.384 55.706 56.048 0.070 0.000 1.204 173 H CB 1.263 31.066 29.762 0.069 0.000 1.492 173 H HN 0.605 nan 8.280 nan 0.000 0.499 174 L N 4.409 125.373 121.223 -0.431 0.000 2.296 174 L HA 0.425 4.766 4.340 0.002 0.000 0.286 174 L C -0.078 176.511 176.870 -0.468 0.000 1.023 174 L CA -0.177 54.462 54.840 -0.336 0.000 0.812 174 L CB 1.562 43.509 42.059 -0.187 0.000 1.223 174 L HN 0.908 nan 8.230 nan 0.000 0.421 175 T N 0.979 115.380 114.554 -0.255 0.000 2.907 175 T HA 0.649 5.000 4.350 0.002 0.000 0.292 175 T C -0.688 173.968 174.700 -0.073 0.000 1.043 175 T CA -0.873 61.133 62.100 -0.158 0.000 1.003 175 T CB 1.578 70.402 68.868 -0.074 0.000 1.084 175 T HN 0.284 nan 8.240 nan 0.000 0.483 176 L N 2.254 123.454 121.223 -0.039 0.000 2.326 176 L HA 0.676 5.017 4.340 0.002 0.000 0.278 176 L C -0.715 176.158 176.870 0.006 0.000 1.092 176 L CA -0.509 54.323 54.840 -0.013 0.000 0.810 176 L CB 1.066 43.124 42.059 -0.001 0.000 1.153 176 L HN 0.646 nan 8.230 nan 0.000 0.439 177 V N 6.693 126.616 119.914 0.015 0.000 2.383 177 V HA 0.318 4.439 4.120 0.002 0.000 0.264 177 V C -2.172 173.949 176.094 0.046 0.000 1.001 177 V CA -1.298 61.019 62.300 0.029 0.000 0.828 177 V CB 0.827 32.668 31.823 0.030 0.000 1.069 177 V HN 0.752 nan 8.190 nan 0.000 0.451 178 P HA -0.002 nan 4.420 nan 0.000 0.266 178 P C -0.892 176.457 177.300 0.081 0.000 1.193 178 P CA 0.247 63.380 63.100 0.054 0.000 0.770 178 P CB 0.403 32.116 31.700 0.022 0.000 0.836 179 Y N 2.937 123.237 120.300 0.000 0.000 2.342 179 Y HA 0.581 5.132 4.550 0.002 0.000 0.334 179 Y C -0.311 175.590 175.900 0.002 0.000 1.067 179 Y CA -1.251 56.850 58.100 0.001 0.000 1.128 179 Y CB 1.303 39.763 38.460 -0.001 0.000 1.200 179 Y HN 0.218 nan 8.280 nan 0.000 0.464 180 M N 6.025 125.022 119.600 -1.006 0.000 2.157 180 M HA 0.476 4.957 4.480 0.002 0.000 0.354 180 M C 0.483 176.233 176.300 -0.917 0.000 1.170 180 M CA 0.103 54.983 55.300 -0.699 0.000 1.060 180 M CB 1.546 33.924 32.600 -0.370 0.000 1.615 180 M HN 0.905 nan 8.290 nan 0.000 0.460 181 A N 3.977 126.625 122.820 -0.287 0.000 1.855 181 A HA 0.142 4.463 4.320 0.002 0.000 0.213 181 A C 1.965 179.508 177.584 -0.068 0.000 1.195 181 A CA 1.574 53.600 52.037 -0.017 0.000 0.610 181 A CB -1.086 17.958 19.000 0.073 0.000 0.837 181 A HN 0.931 nan 8.150 nan 0.000 0.444 182 A N -0.867 121.903 122.820 -0.084 0.000 1.835 182 A HA -0.123 4.198 4.320 0.002 0.000 0.215 182 A C 2.489 180.019 177.584 -0.090 0.000 1.199 182 A CA 2.203 54.202 52.037 -0.064 0.000 0.615 182 A CB -1.255 17.714 19.000 -0.052 0.000 0.838 182 A HN 0.469 nan 8.150 nan 0.000 0.444 183 S N -1.595 114.022 115.700 -0.138 0.000 2.400 183 S HA 0.090 4.562 4.470 0.002 0.000 0.232 183 S C 1.475 175.987 174.600 -0.147 0.000 1.025 183 S CA 1.807 59.925 58.200 -0.135 0.000 0.993 183 S CB -0.635 62.470 63.200 -0.159 0.000 0.808 183 S HN 1.936 nan 8.310 nan 0.000 0.478 184 G N 1.374 110.032 108.800 -0.238 0.000 2.160 184 G HA2 -0.258 3.703 3.960 0.002 0.000 0.251 184 G HA3 -0.258 3.703 3.960 0.002 0.000 0.251 184 G C -0.155 174.637 174.900 -0.180 0.000 1.008 184 G CA 0.838 45.849 45.100 -0.148 0.000 0.724 184 G HN 0.771 nan 8.290 nan 0.000 0.514 185 E N -2.518 117.419 120.200 -0.438 0.000 2.425 185 E HA 0.589 4.940 4.350 0.002 0.000 0.272 185 E C -0.464 175.999 176.600 -0.228 0.000 1.061 185 E CA -0.843 55.433 56.400 -0.206 0.000 0.877 185 E CB 0.925 30.582 29.700 -0.071 0.000 1.590 185 E HN 0.593 nan 8.360 nan 0.000 0.462 186 V N 1.291 121.191 119.914 -0.023 0.000 2.408 186 V HA 0.314 4.435 4.120 0.002 0.000 0.267 186 V C -0.429 175.667 176.094 0.003 0.000 1.047 186 V CA -0.869 61.445 62.300 0.023 0.000 0.937 186 V CB 0.136 31.997 31.823 0.064 0.000 0.999 186 V HN 0.433 nan 8.190 nan 0.000 0.472 187 K N 3.752 124.150 120.400 -0.003 0.000 2.263 187 K HA 0.288 4.610 4.320 0.002 0.000 0.282 187 K C 1.166 177.783 176.600 0.028 0.000 1.089 187 K CA 0.041 56.330 56.287 0.004 0.000 0.907 187 K CB 1.052 33.544 32.500 -0.014 0.000 1.148 187 K HN 0.905 nan 8.250 nan 0.000 0.470 188 T N -1.469 113.113 114.554 0.047 0.000 3.081 188 T HA -0.006 4.345 4.350 0.002 0.000 0.250 188 T C 1.640 176.370 174.700 0.050 0.000 1.100 188 T CA 0.099 62.236 62.100 0.063 0.000 1.038 188 T CB 0.188 69.120 68.868 0.106 0.000 0.962 188 T HN 0.319 nan 8.240 nan 0.000 0.516 189 K N 2.486 122.904 120.400 0.031 0.000 2.044 189 K HA -0.041 4.280 4.320 0.002 0.000 0.210 189 K C -0.820 175.801 176.600 0.035 0.000 1.049 189 K CA 1.654 57.945 56.287 0.007 0.000 0.927 189 K CB -1.134 31.361 32.500 -0.008 0.000 0.713 189 K HN 0.310 nan 8.250 nan 0.000 0.443 190 P HA -0.114 nan 4.420 nan 0.000 0.218 190 P C 0.813 178.166 177.300 0.089 0.000 1.148 190 P CA 1.390 64.537 63.100 0.079 0.000 0.822 190 P CB -0.030 31.703 31.700 0.055 0.000 0.784 191 T N -0.796 113.796 114.554 0.063 0.000 2.770 191 T HA -0.130 4.221 4.350 0.002 0.000 0.263 191 T C 1.892 176.624 174.700 0.055 0.000 1.039 191 T CA 1.222 63.360 62.100 0.064 0.000 1.142 191 T CB -0.554 68.348 68.868 0.056 0.000 0.868 191 T HN 0.218 nan 8.240 nan 0.000 0.435 192 Q N -0.017 119.803 119.800 0.034 0.000 2.030 192 Q HA -0.195 4.146 4.340 0.002 0.000 0.204 192 Q C 2.209 178.210 176.000 0.002 0.000 0.986 192 Q CA 1.972 57.769 55.803 -0.010 0.000 0.843 192 Q CB -0.266 28.421 28.738 -0.084 0.000 0.904 192 Q HN 0.601 nan 8.270 nan 0.000 0.420 193 H N -0.381 118.664 119.070 -0.040 0.000 2.422 193 H HA -0.070 4.476 4.556 -0.017 0.000 0.298 193 H C 2.118 177.442 175.328 -0.006 0.000 1.098 193 H CA 1.748 57.778 56.048 -0.031 0.000 1.315 193 H CB -0.099 29.646 29.762 -0.028 0.000 1.382 193 H HN 0.111 nan 8.280 nan 0.000 0.523 194 S N -1.255 114.362 115.700 -0.137 0.000 2.357 194 S HA -0.079 4.392 4.470 0.002 0.000 0.221 194 S C 2.261 176.774 174.600 -0.144 0.000 1.031 194 S CA 0.985 59.117 58.200 -0.113 0.000 0.982 194 S CB -0.531 62.763 63.200 0.156 0.000 0.853 194 S HN 0.295 nan 8.310 nan 0.000 0.458 195 V N 2.688 122.558 119.914 -0.074 0.000 2.568 195 V HA -0.180 3.941 4.120 0.002 0.000 0.253 195 V C 2.419 178.420 176.094 -0.155 0.000 1.072 195 V CA 2.159 64.390 62.300 -0.115 0.000 1.084 195 V CB -0.726 31.072 31.823 -0.041 0.000 0.676 195 V HN 0.568 nan 8.190 nan 0.000 0.469 196 K N 0.129 120.431 120.400 -0.162 0.000 2.097 196 K HA -0.207 4.114 4.320 0.002 0.000 0.206 196 K C 2.033 178.522 176.600 -0.184 0.000 1.049 196 K CA 1.626 57.823 56.287 -0.150 0.000 0.933 196 K CB -0.121 32.320 32.500 -0.099 0.000 0.717 196 K HN 0.421 nan 8.250 nan 0.000 0.442 197 E N 1.024 121.060 120.200 -0.273 0.000 2.106 197 E HA -0.153 4.198 4.350 0.002 0.000 0.192 197 E C 2.186 178.675 176.600 -0.185 0.000 0.984 197 E CA 0.893 57.162 56.400 -0.219 0.000 0.806 197 E CB -0.155 29.405 29.700 -0.234 0.000 0.750 197 E HN 0.397 nan 8.360 nan 0.000 0.458 198 L N 0.561 121.646 121.223 -0.230 0.000 2.012 198 L HA -0.209 4.132 4.340 0.002 0.000 0.210 198 L C 2.658 179.407 176.870 -0.202 0.000 1.073 198 L CA 1.050 55.741 54.840 -0.248 0.000 0.748 198 L CB -0.530 41.331 42.059 -0.330 0.000 0.891 198 L HN 0.122 nan 8.230 nan 0.000 0.431 199 L N -0.416 120.704 121.223 -0.172 0.000 2.042 199 L HA -0.234 4.107 4.340 0.002 0.000 0.210 199 L C 2.891 179.694 176.870 -0.110 0.000 1.076 199 L CA 1.576 56.334 54.840 -0.135 0.000 0.749 199 L CB -0.718 41.279 42.059 -0.104 0.000 0.893 199 L HN 0.413 nan 8.230 nan 0.000 0.432 200 S N 0.891 116.530 115.700 -0.102 0.000 2.441 200 S HA -0.202 4.269 4.470 0.002 0.000 0.242 200 S C 1.529 176.084 174.600 -0.074 0.000 1.018 200 S CA 1.505 59.660 58.200 -0.076 0.000 0.988 200 S CB -0.675 62.487 63.200 -0.064 0.000 0.778 200 S HN 0.617 nan 8.310 nan 0.000 0.498 201 I N -4.171 116.341 120.570 -0.095 0.000 3.856 201 I HA 0.666 4.837 4.170 0.002 0.000 0.330 201 I C 1.161 177.215 176.117 -0.105 0.000 1.546 201 I CA -0.046 61.202 61.300 -0.087 0.000 1.132 201 I CB 0.043 37.996 38.000 -0.078 0.000 1.157 201 I HN 0.344 nan 8.210 nan 0.000 0.440 202 G N 2.141 110.870 108.800 -0.119 0.000 2.213 202 G HA2 -0.188 3.774 3.960 0.002 0.000 0.226 202 G HA3 -0.188 3.774 3.960 0.002 0.000 0.226 202 G C -0.033 174.740 174.900 -0.212 0.000 0.992 202 G CA -0.040 44.981 45.100 -0.131 0.000 0.632 202 G HN 0.411 nan 8.290 nan 0.000 0.511 203 I N 1.059 121.465 120.570 -0.274 0.000 2.354 203 I HA 0.516 4.687 4.170 0.002 0.000 0.292 203 I C 0.046 175.941 176.117 -0.370 0.000 0.989 203 I CA -0.891 60.133 61.300 -0.459 0.000 1.188 203 I CB 1.860 39.483 38.000 -0.629 0.000 1.342 203 I HN 0.041 nan 8.210 nan 0.000 0.457 204 Q N 9.104 128.684 119.800 -0.368 0.000 2.394 204 Q HA 0.449 4.790 4.340 0.002 0.000 0.259 204 Q C -2.554 173.345 176.000 -0.168 0.000 1.021 204 Q CA -2.117 53.563 55.803 -0.205 0.000 0.805 204 Q CB 1.256 29.929 28.738 -0.108 0.000 1.226 204 Q HN 0.216 nan 8.270 nan 0.000 0.476 205 P HA 0.056 nan 4.420 nan 0.000 0.266 205 P C -0.462 176.910 177.300 0.121 0.000 1.195 205 P CA 0.181 63.311 63.100 0.051 0.000 0.768 205 P CB 0.857 32.590 31.700 0.055 0.000 0.838 206 D N 1.265 121.800 120.400 0.225 0.000 2.338 206 D HA 0.130 4.771 4.640 0.002 0.000 0.208 206 D C 0.696 177.090 176.300 0.158 0.000 0.997 206 D CA 0.977 55.106 54.000 0.215 0.000 0.880 206 D CB 0.663 41.631 40.800 0.279 0.000 0.980 206 D HN 0.330 nan 8.370 nan 0.000 0.509 207 I N 1.074 121.725 120.570 0.135 0.000 2.686 207 I HA 0.335 4.506 4.170 0.002 0.000 0.295 207 I C -1.013 175.139 176.117 0.059 0.000 1.114 207 I CA -0.712 60.611 61.300 0.038 0.000 1.038 207 I CB 2.866 40.888 38.000 0.036 0.000 1.238 207 I HN -0.297 nan 8.210 nan 0.000 0.420 208 L N 5.944 127.169 121.223 0.003 0.000 2.372 208 L HA 0.527 4.869 4.340 0.002 0.000 0.274 208 L C -0.931 175.926 176.870 -0.022 0.000 0.988 208 L CA -0.517 54.336 54.840 0.021 0.000 0.833 208 L CB 2.287 44.362 42.059 0.027 0.000 1.236 208 L HN 0.447 nan 8.230 nan 0.000 0.410 209 I N 2.946 123.498 120.570 -0.030 0.000 2.306 209 I HA 0.210 4.381 4.170 0.002 0.000 0.288 209 I C -0.374 175.708 176.117 -0.058 0.000 1.036 209 I CA 0.048 61.317 61.300 -0.052 0.000 1.221 209 I CB 1.017 38.980 38.000 -0.062 0.000 1.385 209 I HN 0.536 nan 8.210 nan 0.000 0.472 210 C N 6.466 125.740 119.300 -0.044 0.000 2.281 210 C HA 0.419 4.880 4.460 0.002 0.000 0.336 210 C C 0.549 175.518 174.990 -0.035 0.000 1.217 210 C CA -0.968 58.030 59.018 -0.034 0.000 1.730 210 C CB -0.685 27.046 27.740 -0.015 0.000 2.338 210 C HN 0.553 nan 8.230 nan 0.000 0.521 211 R N 2.547 123.024 120.500 -0.039 0.000 2.221 211 R HA 0.571 4.912 4.340 0.002 0.000 0.327 211 R C -0.064 176.227 176.300 -0.014 0.000 1.033 211 R CA 0.166 56.245 56.100 -0.035 0.000 0.887 211 R CB 1.559 31.832 30.300 -0.045 0.000 1.057 211 R HN 0.744 nan 8.270 nan 0.000 0.455 212 S N 0.318 116.012 115.700 -0.009 0.000 2.618 212 S HA 0.136 4.608 4.470 0.002 0.000 0.277 212 S C 0.467 175.067 174.600 -0.001 0.000 1.138 212 S CA -0.673 57.533 58.200 0.010 0.000 0.844 212 S CB 1.588 64.803 63.200 0.025 0.000 1.127 212 S HN 0.550 nan 8.310 nan 0.000 0.474 213 D N 1.090 121.496 120.400 0.010 0.000 2.190 213 D HA -0.053 4.588 4.640 0.002 0.000 0.200 213 D C 0.681 176.951 176.300 -0.050 0.000 0.992 213 D CA 1.345 55.331 54.000 -0.023 0.000 0.854 213 D CB 0.198 40.967 40.800 -0.051 0.000 0.936 213 D HN 0.562 nan 8.370 nan 0.000 0.462 214 R N -1.681 118.793 120.500 -0.042 0.000 2.766 214 R HA 0.660 5.001 4.340 0.002 0.000 0.270 214 R C -0.799 175.485 176.300 -0.026 0.000 1.035 214 R CA -0.912 55.159 56.100 -0.049 0.000 0.911 214 R CB 0.806 31.054 30.300 -0.087 0.000 1.243 214 R HN -0.154 nan 8.270 nan 0.000 0.460 215 A N 1.085 123.890 122.820 -0.025 0.000 2.565 215 A HA 0.265 4.587 4.320 0.002 0.000 0.237 215 A C 0.214 177.796 177.584 -0.004 0.000 1.053 215 A CA -0.176 51.851 52.037 -0.016 0.000 0.755 215 A CB 0.174 19.164 19.000 -0.017 0.000 0.980 215 A HN 0.363 nan 8.150 nan 0.000 0.506 216 V N 5.913 125.826 119.914 -0.002 0.000 2.432 216 V HA 0.263 4.384 4.120 0.002 0.000 0.271 216 V C -1.955 174.142 176.094 0.005 0.000 1.046 216 V CA -1.171 61.135 62.300 0.009 0.000 0.945 216 V CB 1.088 32.916 31.823 0.009 0.000 0.992 216 V HN 0.807 nan 8.190 nan 0.000 0.471 217 P HA 0.191 nan 4.420 nan 0.000 0.276 217 P C 0.696 177.997 177.300 0.002 0.000 1.243 217 P CA -0.068 63.037 63.100 0.008 0.000 0.768 217 P CB 1.102 32.812 31.700 0.017 0.000 0.856 218 A N 4.815 127.631 122.820 -0.006 0.000 1.916 218 A HA -0.370 3.951 4.320 0.002 0.000 0.224 218 A C 2.163 179.740 177.584 -0.012 0.000 1.366 218 A CA 2.488 54.517 52.037 -0.012 0.000 0.692 218 A CB -1.644 17.348 19.000 -0.014 0.000 0.841 218 A HN 0.523 nan 8.150 nan 0.000 0.480 219 N N -0.408 118.286 118.700 -0.010 0.000 2.060 219 N HA -0.183 4.558 4.740 0.002 0.000 0.195 219 N C 1.618 177.120 175.510 -0.012 0.000 1.028 219 N CA 1.842 54.883 53.050 -0.015 0.000 0.861 219 N CB -0.441 38.039 38.487 -0.011 0.000 1.029 219 N HN 0.549 nan 8.380 nan 0.000 0.428 220 E N 0.779 120.981 120.200 0.003 0.000 2.051 220 E HA -0.072 4.279 4.350 0.002 0.000 0.192 220 E C 2.123 178.732 176.600 0.016 0.000 0.991 220 E CA 0.798 57.208 56.400 0.016 0.000 0.799 220 E CB -0.270 29.448 29.700 0.029 0.000 0.748 220 E HN 0.393 nan 8.360 nan 0.000 0.449 221 R N 0.388 120.891 120.500 0.005 0.000 2.083 221 R HA -0.060 4.281 4.340 0.002 0.000 0.237 221 R C 2.293 178.589 176.300 -0.007 0.000 1.137 221 R CA 1.361 57.461 56.100 -0.001 0.000 0.951 221 R CB -0.554 29.738 30.300 -0.013 0.000 0.851 221 R HN 0.167 nan 8.270 nan 0.000 0.434 222 A N 1.672 124.480 122.820 -0.019 0.000 1.940 222 A HA -0.233 4.088 4.320 0.002 0.000 0.219 222 A C 2.135 179.691 177.584 -0.046 0.000 1.176 222 A CA 1.656 53.673 52.037 -0.034 0.000 0.631 222 A CB -0.387 18.589 19.000 -0.041 0.000 0.814 222 A HN 0.278 nan 8.150 nan 0.000 0.446 223 K N -0.409 119.965 120.400 -0.044 0.000 1.985 223 K HA -0.117 4.204 4.320 0.002 0.000 0.210 223 K C 1.784 178.414 176.600 0.049 0.000 1.047 223 K CA 1.709 57.953 56.287 -0.073 0.000 0.932 223 K CB -0.358 32.123 32.500 -0.032 0.000 0.716 223 K HN 0.396 nan 8.250 nan 0.000 0.439 224 I N 1.534 122.160 120.570 0.093 0.000 2.127 224 I HA -0.321 3.850 4.170 0.002 0.000 0.241 224 I C 2.474 178.651 176.117 0.099 0.000 1.075 224 I CA 1.513 62.890 61.300 0.128 0.000 1.334 224 I CB -0.512 37.533 38.000 0.076 0.000 1.040 224 I HN 0.303 nan 8.210 nan 0.000 0.405 225 A N 0.925 123.771 122.820 0.043 0.000 1.870 225 A HA -0.302 4.019 4.320 0.002 0.000 0.219 225 A C 2.337 179.950 177.584 0.048 0.000 1.224 225 A CA 2.772 54.824 52.037 0.025 0.000 0.650 225 A CB -1.270 17.726 19.000 -0.007 0.000 0.836 225 A HN 0.544 nan 8.150 nan 0.000 0.454 226 L N -3.042 118.205 121.223 0.041 0.000 2.068 226 L HA 0.201 4.542 4.340 0.002 0.000 0.204 226 L C 0.889 177.870 176.870 0.185 0.000 1.076 226 L CA 0.805 55.678 54.840 0.056 0.000 0.753 226 L CB -0.502 41.542 42.059 -0.024 0.000 0.910 226 L HN 0.178 nan 8.230 nan 0.000 0.439 227 F N 2.268 122.218 119.950 -0.000 0.000 2.355 227 F HA -0.040 4.493 4.527 0.009 0.000 0.365 227 F C 1.389 177.191 175.800 0.004 0.000 1.075 227 F CA -0.084 57.918 58.000 0.003 0.000 0.959 227 F CB -1.600 37.403 39.000 0.005 0.000 0.913 227 F HN 0.555 nan 8.300 nan 0.000 0.539 228 C N 3.692 123.151 119.300 0.265 0.000 0.168 228 C HA -0.476 3.985 4.460 0.002 0.000 0.017 228 C C 1.942 176.986 174.990 0.090 0.000 0.171 228 C CA 0.649 59.713 59.018 0.077 0.000 0.499 228 C CB -1.194 26.521 27.740 -0.043 0.000 3.212 228 C HN 1.049 nan 8.230 nan 0.000 1.118 229 N N -1.471 117.255 118.700 0.044 0.000 3.721 229 N HA -0.321 4.420 4.740 0.002 0.000 0.208 229 N C 0.555 176.089 175.510 0.039 0.000 0.203 229 N CA 3.269 56.346 53.050 0.044 0.000 2.712 229 N CB -1.410 37.117 38.487 0.066 0.000 1.282 229 N HN 2.050 nan 8.380 nan 0.000 0.366 230 V N -1.634 118.312 119.914 0.054 0.000 5.297 230 V HA -0.182 3.940 4.120 0.002 0.000 0.298 230 V C -2.486 173.629 176.094 0.034 0.000 0.408 230 V CA 1.081 63.406 62.300 0.042 0.000 0.733 230 V CB -2.290 29.553 31.823 0.033 0.000 0.584 230 V HN 0.349 nan 8.190 nan 0.000 1.394 231 P HA 0.639 nan 4.420 nan 0.000 0.286 231 P C 0.809 178.107 177.300 -0.004 0.000 1.292 231 P CA -0.305 62.803 63.100 0.013 0.000 0.842 231 P CB 1.549 33.239 31.700 -0.017 0.000 1.207 232 E N 1.017 121.205 120.200 -0.019 0.000 2.226 232 E HA -0.000 4.351 4.350 0.002 0.000 0.238 232 E C 0.894 177.450 176.600 -0.072 0.000 0.859 232 E CA 1.033 57.419 56.400 -0.023 0.000 1.114 232 E CB -0.143 29.577 29.700 0.033 0.000 1.184 232 E HN 0.336 nan 8.360 nan 0.000 0.517 233 K N -0.514 119.813 120.400 -0.123 0.000 2.537 233 K HA 0.397 4.718 4.320 0.002 0.000 0.206 233 K C -0.180 176.263 176.600 -0.262 0.000 1.041 233 K CA 0.356 56.563 56.287 -0.134 0.000 1.090 233 K CB 0.688 33.145 32.500 -0.070 0.000 0.833 233 K HN 0.160 nan 8.250 nan 0.000 0.493 234 A N 1.047 123.633 122.820 -0.389 0.000 2.462 234 A HA 0.251 4.572 4.320 0.002 0.000 0.261 234 A C -0.120 177.300 177.584 -0.274 0.000 1.323 234 A CA -0.287 51.407 52.037 -0.572 0.000 0.913 234 A CB 0.164 18.645 19.000 -0.864 0.000 1.028 234 A HN 0.121 nan 8.150 nan 0.000 0.511 235 V N 2.445 122.255 119.914 -0.174 0.000 2.348 235 V HA 0.271 4.392 4.120 0.002 0.000 0.270 235 V C -0.474 175.568 176.094 -0.087 0.000 1.037 235 V CA -0.390 61.852 62.300 -0.097 0.000 0.872 235 V CB 0.785 32.574 31.823 -0.056 0.000 1.002 235 V HN 0.323 nan 8.190 nan 0.000 0.464 236 I N 3.647 124.171 120.570 -0.077 0.000 2.460 236 I HA 0.392 4.563 4.170 0.002 0.000 0.298 236 I C 0.462 176.550 176.117 -0.049 0.000 0.989 236 I CA -0.247 61.012 61.300 -0.068 0.000 1.173 236 I CB 1.812 39.768 38.000 -0.073 0.000 1.338 236 I HN 0.542 nan 8.210 nan 0.000 0.456 237 S N 5.567 121.240 115.700 -0.044 0.000 2.475 237 S HA 0.567 5.038 4.470 0.002 0.000 0.281 237 S C -0.686 173.889 174.600 -0.042 0.000 1.198 237 S CA -0.399 57.779 58.200 -0.035 0.000 1.063 237 S CB 0.271 63.454 63.200 -0.028 0.000 0.972 237 S HN 0.421 nan 8.310 nan 0.000 0.486 238 L N 7.061 128.258 121.223 -0.043 0.000 2.470 238 L HA 0.459 4.801 4.340 0.002 0.000 0.253 238 L C -0.106 176.738 176.870 -0.044 0.000 1.163 238 L CA -0.415 54.395 54.840 -0.051 0.000 0.932 238 L CB 0.687 42.706 42.059 -0.067 0.000 1.213 238 L HN 0.774 nan 8.230 nan 0.000 0.485 239 K N 1.012 121.389 120.400 -0.039 0.000 2.187 239 K HA 0.201 4.522 4.320 0.002 0.000 0.247 239 K C -0.749 175.827 176.600 -0.040 0.000 1.019 239 K CA -0.355 55.911 56.287 -0.035 0.000 0.893 239 K CB 0.560 33.041 32.500 -0.032 0.000 1.025 239 K HN 0.326 nan 8.250 nan 0.000 0.500 240 D N 1.499 121.876 120.400 -0.038 0.000 2.312 240 D HA 0.146 4.787 4.640 0.002 0.000 0.252 240 D C -0.323 175.954 176.300 -0.040 0.000 1.150 240 D CA -0.265 53.711 54.000 -0.040 0.000 0.870 240 D CB 1.314 42.093 40.800 -0.036 0.000 1.153 240 D HN 0.468 nan 8.370 nan 0.000 0.457 241 V N -0.110 119.777 119.914 -0.045 0.000 2.850 241 V HA 0.433 4.554 4.120 0.002 0.000 0.315 241 V C 0.740 176.808 176.094 -0.043 0.000 1.064 241 V CA -0.809 61.467 62.300 -0.040 0.000 0.979 241 V CB 1.992 33.791 31.823 -0.041 0.000 1.039 241 V HN 0.362 nan 8.190 nan 0.000 0.452 242 D N 0.713 121.093 120.400 -0.033 0.000 2.349 242 D HA 0.115 4.756 4.640 0.002 0.000 0.215 242 D C 0.687 176.956 176.300 -0.052 0.000 1.016 242 D CA 0.912 54.892 54.000 -0.034 0.000 0.870 242 D CB 0.329 41.117 40.800 -0.019 0.000 0.917 242 D HN 0.808 nan 8.370 nan 0.000 0.524 243 S N 0.149 115.809 115.700 -0.067 0.000 2.689 243 S HA 0.268 4.739 4.470 0.002 0.000 0.274 243 S C 0.820 175.324 174.600 -0.160 0.000 1.176 243 S CA -0.910 57.210 58.200 -0.133 0.000 1.014 243 S CB 0.327 63.496 63.200 -0.052 0.000 1.071 243 S HN 0.209 nan 8.310 nan 0.000 0.478 244 I N 2.261 122.665 120.570 -0.277 0.000 2.657 244 I HA -0.086 4.085 4.170 0.002 0.000 0.261 244 I C 1.306 177.417 176.117 -0.010 0.000 1.212 244 I CA 1.085 62.294 61.300 -0.152 0.000 1.453 244 I CB -0.579 37.359 38.000 -0.104 0.000 1.092 244 I HN 0.767 nan 8.210 nan 0.000 0.452 245 Y N 2.063 122.446 120.300 0.139 0.000 2.483 245 Y HA -0.054 4.497 4.550 0.002 0.000 0.291 245 Y C 2.262 178.229 175.900 0.113 0.000 1.143 245 Y CA 0.524 58.727 58.100 0.171 0.000 1.289 245 Y CB -0.377 38.250 38.460 0.278 0.000 0.983 245 Y HN 0.208 nan 8.280 nan 0.000 0.556 246 K N 0.061 120.554 120.400 0.154 0.000 2.400 246 K HA 0.051 4.372 4.320 0.002 0.000 0.194 246 K C 1.544 178.152 176.600 0.014 0.000 1.033 246 K CA 0.432 56.775 56.287 0.092 0.000 1.021 246 K CB 0.070 32.609 32.500 0.065 0.000 0.808 246 K HN 0.376 nan 8.250 nan 0.000 0.505 247 I N 1.969 122.520 120.570 -0.032 0.000 2.179 247 I HA -0.193 3.978 4.170 0.002 0.000 0.242 247 I C -0.904 175.138 176.117 -0.126 0.000 1.088 247 I CA 1.144 62.385 61.300 -0.097 0.000 1.357 247 I CB -1.223 36.686 38.000 -0.151 0.000 1.051 247 I HN 0.020 nan 8.210 nan 0.000 0.409 248 P HA -0.166 nan 4.420 nan 0.000 0.216 248 P C 1.612 178.866 177.300 -0.077 0.000 1.150 248 P CA 1.949 64.937 63.100 -0.186 0.000 0.843 248 P CB -0.319 31.179 31.700 -0.337 0.000 0.787 249 G N -0.311 108.472 108.800 -0.028 0.000 2.402 249 G HA2 -0.183 3.778 3.960 0.002 0.000 0.216 249 G HA3 -0.183 3.778 3.960 0.002 0.000 0.216 249 G C 1.555 176.455 174.900 0.001 0.000 1.162 249 G CA 0.427 45.538 45.100 0.018 0.000 0.777 249 G HN 0.227 nan 8.290 nan 0.000 0.539 250 L N -0.053 121.160 121.223 -0.015 0.000 2.056 250 L HA 0.020 4.361 4.340 0.002 0.000 0.207 250 L C 2.900 179.750 176.870 -0.033 0.000 1.078 250 L CA 0.551 55.378 54.840 -0.022 0.000 0.749 250 L CB -0.443 41.597 42.059 -0.032 0.000 0.901 250 L HN 0.180 nan 8.230 nan 0.000 0.433 251 L N -0.156 121.036 121.223 -0.051 0.000 2.056 251 L HA -0.221 4.120 4.340 0.002 0.000 0.207 251 L C 2.723 179.572 176.870 -0.035 0.000 1.078 251 L CA 1.318 56.125 54.840 -0.054 0.000 0.749 251 L CB -0.580 41.432 42.059 -0.078 0.000 0.901 251 L HN 0.267 nan 8.230 nan 0.000 0.433 252 K N 0.514 120.899 120.400 -0.025 0.000 2.057 252 K HA -0.204 4.118 4.320 0.002 0.000 0.207 252 K C 2.388 178.987 176.600 -0.002 0.000 1.049 252 K CA 1.747 58.031 56.287 -0.006 0.000 0.931 252 K CB -0.062 32.444 32.500 0.009 0.000 0.714 252 K HN 0.353 nan 8.250 nan 0.000 0.440 253 S N 0.445 116.144 115.700 -0.002 0.000 2.402 253 S HA -0.211 4.260 4.470 0.002 0.000 0.233 253 S C 1.691 176.286 174.600 -0.007 0.000 1.030 253 S CA 1.273 59.473 58.200 -0.000 0.000 1.003 253 S CB -0.270 62.930 63.200 -0.000 0.000 0.813 253 S HN 0.450 nan 8.310 nan 0.000 0.477 254 Q N 0.358 120.149 119.800 -0.016 0.000 2.403 254 Q HA 0.296 4.637 4.340 0.002 0.000 0.203 254 Q C 1.399 177.385 176.000 -0.023 0.000 0.932 254 Q CA 0.286 56.074 55.803 -0.025 0.000 0.945 254 Q CB 0.077 28.793 28.738 -0.038 0.000 1.045 254 Q HN 0.831 nan 8.270 nan 0.000 0.511 255 G N 0.964 109.759 108.800 -0.008 0.000 2.157 255 G HA2 -0.303 3.659 3.960 0.002 0.000 0.248 255 G HA3 -0.303 3.659 3.960 0.002 0.000 0.248 255 G C 0.598 175.513 174.900 0.025 0.000 0.979 255 G CA 0.324 45.430 45.100 0.010 0.000 0.650 255 G HN 0.337 nan 8.290 nan 0.000 0.529 256 L N 2.085 123.308 121.223 0.000 0.000 2.021 256 L HA -0.107 4.234 4.340 0.002 0.000 0.215 256 L C 2.649 179.541 176.870 0.038 0.000 1.074 256 L CA 3.364 58.209 54.840 0.010 0.000 0.760 256 L CB -0.603 41.440 42.059 -0.026 0.000 0.889 256 L HN 0.563 nan 8.230 nan 0.000 0.433 257 D N -1.896 118.513 120.400 0.014 0.000 2.117 257 D HA -0.223 4.418 4.640 0.002 0.000 0.197 257 D C 1.652 177.958 176.300 0.009 0.000 0.987 257 D CA 1.452 55.456 54.000 0.007 0.000 0.829 257 D CB -0.745 40.060 40.800 0.008 0.000 0.961 257 D HN 0.415 nan 8.370 nan 0.000 0.460 258 D N -0.037 120.380 120.400 0.028 0.000 2.084 258 D HA -0.180 4.462 4.640 0.002 0.000 0.194 258 D C 1.963 178.276 176.300 0.020 0.000 0.990 258 D CA 0.829 54.844 54.000 0.024 0.000 0.826 258 D CB -0.543 40.279 40.800 0.037 0.000 0.971 258 D HN 0.219 nan 8.370 nan 0.000 0.453 259 Y N 1.723 121.978 120.300 -0.074 0.000 2.081 259 Y HA -0.250 4.300 4.550 0.001 0.000 0.280 259 Y C 2.369 178.170 175.900 -0.165 0.000 1.163 259 Y CA 1.410 59.452 58.100 -0.098 0.000 1.135 259 Y CB -0.596 37.808 38.460 -0.092 0.000 0.970 259 Y HN -0.083 nan 8.280 nan 0.000 0.498 260 I N -1.120 119.365 120.570 -0.141 0.000 2.208 260 I HA -0.414 3.757 4.170 0.002 0.000 0.245 260 I C 2.500 178.377 176.117 -0.399 0.000 1.097 260 I CA 1.450 62.515 61.300 -0.391 0.000 1.363 260 I CB -0.569 37.289 38.000 -0.236 0.000 1.051 260 I HN 0.349 nan 8.210 nan 0.000 0.413 261 C N 0.327 119.532 119.300 -0.157 0.000 2.457 261 C HA -0.132 4.329 4.460 0.002 0.000 0.278 261 C C 2.801 177.756 174.990 -0.059 0.000 1.309 261 C CA 0.778 59.770 59.018 -0.043 0.000 1.735 261 C CB -0.889 26.850 27.740 -0.002 0.000 1.992 261 C HN 0.482 nan 8.230 nan 0.000 0.493 262 K N 1.391 121.710 120.400 -0.136 0.000 1.973 262 K HA -0.224 4.098 4.320 0.002 0.000 0.212 262 K C 2.296 178.792 176.600 -0.173 0.000 1.047 262 K CA 1.865 58.071 56.287 -0.135 0.000 0.937 262 K CB -0.357 32.049 32.500 -0.156 0.000 0.721 262 K HN 0.196 nan 8.250 nan 0.000 0.440 263 R N 0.127 120.410 120.500 -0.363 0.000 2.119 263 R HA -0.161 4.180 4.340 0.002 0.000 0.246 263 R C 1.805 178.066 176.300 -0.066 0.000 1.146 263 R CA 1.969 57.859 56.100 -0.350 0.000 0.962 263 R CB -0.744 29.175 30.300 -0.634 0.000 0.863 263 R HN 0.325 nan 8.270 nan 0.000 0.442 264 F N 0.787 120.673 119.950 -0.107 0.000 2.811 264 F HA 0.228 4.755 4.527 0.000 0.000 0.301 264 F C 0.645 176.442 175.800 -0.005 0.000 1.151 264 F CA 0.398 58.378 58.000 -0.033 0.000 1.412 264 F CB -0.390 38.600 39.000 -0.017 0.000 1.113 264 F HN 0.026 nan 8.300 nan 0.000 0.579 265 S N 0.425 116.204 115.700 0.132 0.000 3.682 265 S HA -0.221 4.250 4.470 0.002 0.000 0.354 265 S C -0.097 174.554 174.600 0.085 0.000 1.034 265 S CA 0.021 58.269 58.200 0.080 0.000 1.084 265 S CB -2.498 60.747 63.200 0.075 0.000 0.903 265 S HN 0.274 nan 8.310 nan 0.000 0.470 266 L N 1.529 122.805 121.223 0.089 0.000 2.255 266 L HA 0.417 4.758 4.340 0.002 0.000 0.289 266 L C 0.435 177.329 176.870 0.040 0.000 1.046 266 L CA -0.533 54.350 54.840 0.071 0.000 0.816 266 L CB 0.750 42.868 42.059 0.098 0.000 1.197 266 L HN 0.161 nan 8.230 nan 0.000 0.427 267 N N 3.920 122.638 118.700 0.029 0.000 2.411 267 N HA 0.413 5.154 4.740 0.002 0.000 0.259 267 N C -0.916 174.605 175.510 0.019 0.000 1.103 267 N CA -0.284 52.778 53.050 0.020 0.000 0.954 267 N CB 0.645 39.141 38.487 0.015 0.000 1.085 267 N HN 0.696 nan 8.380 nan 0.000 0.485 268 C N 2.716 122.027 119.300 0.018 0.000 3.283 268 C HA 0.618 5.080 4.460 0.002 0.000 0.359 268 C C -2.741 172.260 174.990 0.019 0.000 1.160 268 C CA -1.647 57.383 59.018 0.019 0.000 1.232 268 C CB 0.425 28.179 27.740 0.023 0.000 1.571 268 C HN 0.595 nan 8.230 nan 0.000 0.522 269 P HA 0.160 nan 4.420 nan 0.000 0.266 269 P C -0.212 177.102 177.300 0.023 0.000 1.193 269 P CA 0.526 63.638 63.100 0.019 0.000 0.770 269 P CB 0.434 32.145 31.700 0.018 0.000 0.836 270 E N 1.390 121.604 120.200 0.022 0.000 2.452 270 E HA 0.226 4.577 4.350 0.002 0.000 0.261 270 E C -0.194 176.427 176.600 0.034 0.000 0.987 270 E CA -0.618 55.798 56.400 0.026 0.000 0.926 270 E CB 0.346 30.059 29.700 0.022 0.000 0.934 270 E HN 0.534 nan 8.360 nan 0.000 0.452 271 A N 4.946 127.791 122.820 0.041 0.000 2.548 271 A HA -0.042 4.279 4.320 0.002 0.000 0.247 271 A C 0.152 177.774 177.584 0.064 0.000 1.067 271 A CA 0.215 52.287 52.037 0.058 0.000 0.757 271 A CB -0.102 18.937 19.000 0.064 0.000 0.996 271 A HN 0.814 nan 8.150 nan 0.000 0.504 272 N N 3.149 121.892 118.700 0.071 0.000 2.527 272 N HA 0.327 5.068 4.740 0.002 0.000 0.236 272 N C -0.127 175.448 175.510 0.108 0.000 0.999 272 N CA -0.492 52.599 53.050 0.068 0.000 0.935 272 N CB 0.298 38.811 38.487 0.042 0.000 1.132 272 N HN 0.661 nan 8.380 nan 0.000 0.511 273 L N 2.689 123.993 121.223 0.134 0.000 2.737 273 L HA 0.104 4.445 4.340 0.002 0.000 0.236 273 L C 1.786 178.760 176.870 0.173 0.000 1.219 273 L CA -0.150 54.830 54.840 0.233 0.000 1.021 273 L CB -0.134 42.078 42.059 0.253 0.000 1.291 273 L HN 0.559 nan 8.230 nan 0.000 0.470 274 S N 0.519 116.262 115.700 0.073 0.000 2.374 274 S HA -0.204 4.267 4.470 0.002 0.000 0.227 274 S C 1.820 176.396 174.600 -0.041 0.000 1.037 274 S CA 1.646 59.853 58.200 0.013 0.000 1.024 274 S CB -0.002 63.188 63.200 -0.018 0.000 0.861 274 S HN 0.577 nan 8.310 nan 0.000 0.456 275 E N -0.434 119.680 120.200 -0.143 0.000 2.106 275 E HA -0.165 4.186 4.350 0.002 0.000 0.192 275 E C 1.868 178.241 176.600 -0.378 0.000 0.984 275 E CA 1.096 57.295 56.400 -0.335 0.000 0.806 275 E CB -0.233 29.139 29.700 -0.546 0.000 0.750 275 E HN 0.693 nan 8.360 nan 0.000 0.458 276 W N 2.337 123.635 121.300 -0.003 0.000 2.409 276 W HA -0.102 4.560 4.660 0.003 0.000 0.299 276 W C 2.425 178.973 176.519 0.048 0.000 1.203 276 W CA 0.759 58.117 57.345 0.022 0.000 1.298 276 W CB -0.091 29.418 29.460 0.082 0.000 1.127 276 W HN 0.057 nan 8.180 nan 0.000 0.528 277 E N 0.523 120.859 120.200 0.226 0.000 2.110 277 E HA -0.282 4.069 4.350 0.002 0.000 0.193 277 E C 1.866 178.554 176.600 0.146 0.000 0.988 277 E CA 1.369 57.872 56.400 0.171 0.000 0.804 277 E CB -0.745 29.023 29.700 0.113 0.000 0.745 277 E HN 0.284 nan 8.360 nan 0.000 0.458 278 Q N 1.612 121.451 119.800 0.064 0.000 2.030 278 Q HA -0.136 4.205 4.340 0.002 0.000 0.204 278 Q C 2.336 178.395 176.000 0.097 0.000 0.986 278 Q CA 1.699 57.540 55.803 0.063 0.000 0.843 278 Q CB -0.514 28.203 28.738 -0.034 0.000 0.904 278 Q HN 0.192 nan 8.270 nan 0.000 0.420 279 V N 0.432 120.340 119.914 -0.009 0.000 2.282 279 V HA -0.298 3.823 4.120 0.002 0.000 0.249 279 V C 2.257 178.402 176.094 0.086 0.000 1.057 279 V CA 2.029 64.290 62.300 -0.066 0.000 1.032 279 V CB -0.582 31.086 31.823 -0.258 0.000 0.645 279 V HN 0.403 nan 8.190 nan 0.000 0.447 280 I N -1.002 119.689 120.570 0.201 0.000 2.163 280 I HA -0.283 3.889 4.170 0.002 0.000 0.243 280 I C 2.326 178.558 176.117 0.192 0.000 1.085 280 I CA 2.032 63.480 61.300 0.247 0.000 1.347 280 I CB -0.539 37.615 38.000 0.257 0.000 1.044 280 I HN 0.332 nan 8.210 nan 0.000 0.408 281 F N 2.055 122.045 119.950 0.067 0.000 2.065 281 F HA -0.267 4.261 4.527 0.002 0.000 0.298 281 F C 2.443 178.263 175.800 0.034 0.000 1.112 281 F CA 1.977 60.003 58.000 0.042 0.000 1.212 281 F CB -0.462 38.552 39.000 0.023 0.000 0.975 281 F HN 0.060 nan 8.300 nan 0.000 0.476 282 E N -0.150 120.033 120.200 -0.027 0.000 2.049 282 E HA -0.310 4.041 4.350 0.002 0.000 0.198 282 E C 2.233 178.738 176.600 -0.159 0.000 1.007 282 E CA 1.642 57.957 56.400 -0.142 0.000 0.809 282 E CB -0.486 29.211 29.700 -0.005 0.000 0.749 282 E HN 0.608 nan 8.360 nan 0.000 0.450 283 E N 0.464 120.641 120.200 -0.037 0.000 2.118 283 E HA -0.207 4.144 4.350 0.002 0.000 0.195 283 E C 1.907 178.480 176.600 -0.045 0.000 0.992 283 E CA 1.026 57.433 56.400 0.013 0.000 0.804 283 E CB -0.065 29.722 29.700 0.144 0.000 0.741 283 E HN 0.239 nan 8.360 nan 0.000 0.458 284 A N 0.501 123.267 122.820 -0.090 0.000 2.119 284 A HA -0.038 4.283 4.320 0.002 0.000 0.217 284 A C 0.890 178.360 177.584 -0.190 0.000 1.153 284 A CA 0.553 52.527 52.037 -0.105 0.000 0.692 284 A CB 0.069 19.032 19.000 -0.061 0.000 0.799 284 A HN 0.195 nan 8.150 nan 0.000 0.458 285 N N 0.859 119.369 118.700 -0.316 0.000 2.757 285 N HA 0.217 4.959 4.740 0.002 0.000 0.296 285 N C -3.118 172.263 175.510 -0.214 0.000 1.874 285 N CA -0.867 51.992 53.050 -0.319 0.000 0.885 285 N CB 1.160 39.285 38.487 -0.603 0.000 1.242 285 N HN 0.252 nan 8.380 nan 0.000 0.488 286 P HA 0.109 nan 4.420 nan 0.000 0.272 286 P C 0.922 178.180 177.300 -0.070 0.000 1.230 286 P CA -0.240 62.810 63.100 -0.084 0.000 0.788 286 P CB 1.893 33.559 31.700 -0.056 0.000 0.949 287 V N -0.057 119.826 119.914 -0.052 0.000 2.690 287 V HA 0.026 4.147 4.120 0.002 0.000 0.240 287 V C 1.109 177.184 176.094 -0.031 0.000 1.078 287 V CA 1.404 63.681 62.300 -0.039 0.000 1.102 287 V CB -0.079 31.725 31.823 -0.031 0.000 0.800 287 V HN 0.660 nan 8.190 nan 0.000 0.479 288 S N -0.462 115.219 115.700 -0.032 0.000 2.751 288 S HA 0.739 5.210 4.470 0.002 0.000 0.310 288 S C -0.771 173.811 174.600 -0.029 0.000 1.128 288 S CA -0.648 57.535 58.200 -0.028 0.000 0.931 288 S CB 2.639 65.823 63.200 -0.027 0.000 1.177 288 S HN 0.419 nan 8.310 nan 0.000 0.530 289 E N -0.008 120.177 120.200 -0.025 0.000 2.290 289 E HA 0.602 4.953 4.350 0.002 0.000 0.274 289 E C -1.312 175.273 176.600 -0.024 0.000 0.889 289 E CA -0.952 55.434 56.400 -0.024 0.000 0.760 289 E CB 1.836 31.526 29.700 -0.017 0.000 1.206 289 E HN 0.679 nan 8.360 nan 0.000 0.419 290 V N 0.330 120.223 119.914 -0.035 0.000 3.126 290 V HA 0.767 4.888 4.120 0.002 0.000 0.314 290 V C -0.563 175.507 176.094 -0.039 0.000 1.138 290 V CA -0.638 61.638 62.300 -0.041 0.000 1.034 290 V CB 1.990 33.763 31.823 -0.083 0.000 1.075 290 V HN 0.657 nan 8.190 nan 0.000 0.442 291 T N 2.701 117.231 114.554 -0.041 0.000 2.864 291 T HA 0.665 5.016 4.350 0.002 0.000 0.299 291 T C -0.529 174.137 174.700 -0.057 0.000 1.011 291 T CA 0.014 62.095 62.100 -0.032 0.000 0.975 291 T CB 0.592 69.457 68.868 -0.005 0.000 0.962 291 T HN 0.619 nan 8.240 nan 0.000 0.448 292 I N 2.153 122.692 120.570 -0.052 0.000 2.412 292 I HA 0.568 4.739 4.170 0.002 0.000 0.296 292 I C 0.875 176.986 176.117 -0.010 0.000 0.987 292 I CA -0.894 60.375 61.300 -0.052 0.000 1.180 292 I CB 1.740 39.712 38.000 -0.046 0.000 1.340 292 I HN 0.659 nan 8.210 nan 0.000 0.455 293 G N 6.365 115.164 108.800 -0.002 0.000 2.319 293 G HA2 0.512 4.474 3.960 0.002 0.000 0.308 293 G HA3 0.512 4.474 3.960 0.002 0.000 0.308 293 G C -0.630 174.263 174.900 -0.012 0.000 1.117 293 G CA -0.513 44.591 45.100 0.007 0.000 0.903 293 G HN 0.532 nan 8.290 nan 0.000 0.436 294 M N 4.098 123.674 119.600 -0.040 0.000 2.047 294 M HA 0.345 4.826 4.480 0.002 0.000 0.342 294 M C -0.984 175.248 176.300 -0.114 0.000 1.058 294 M CA -0.531 54.702 55.300 -0.111 0.000 0.991 294 M CB 1.174 33.688 32.600 -0.143 0.000 1.474 294 M HN 0.148 nan 8.290 nan 0.000 0.419 295 V N 5.138 124.980 119.914 -0.120 0.000 2.311 295 V HA 0.778 4.899 4.120 0.002 0.000 0.275 295 V C 0.438 176.464 176.094 -0.114 0.000 1.022 295 V CA -0.398 61.855 62.300 -0.078 0.000 0.830 295 V CB 0.595 32.409 31.823 -0.015 0.000 1.012 295 V HN 0.997 nan 8.190 nan 0.000 0.452 296 G N 3.833 112.576 108.800 -0.095 0.000 2.788 296 G HA2 0.517 4.478 3.960 0.002 0.000 0.293 296 G HA3 0.517 4.478 3.960 0.002 0.000 0.293 296 G C 0.087 174.965 174.900 -0.038 0.000 1.392 296 G CA -0.311 44.743 45.100 -0.077 0.000 0.810 296 G HN 0.558 nan 8.290 nan 0.000 0.508 297 K N -1.272 119.057 120.400 -0.117 0.000 2.358 297 K HA 0.195 4.516 4.320 0.002 0.000 0.197 297 K C -0.669 175.847 176.600 -0.141 0.000 1.025 297 K CA 0.103 56.272 56.287 -0.196 0.000 1.104 297 K CB 0.280 32.586 32.500 -0.324 0.000 0.855 297 K HN 0.472 nan 8.250 nan 0.000 0.531 298 Y N 1.353 121.787 120.300 0.224 0.000 2.635 298 Y HA 0.377 4.929 4.550 0.003 0.000 0.373 298 Y C 0.529 176.530 175.900 0.169 0.000 1.000 298 Y CA -0.907 57.261 58.100 0.114 0.000 1.219 298 Y CB 0.297 38.703 38.460 -0.090 0.000 1.294 298 Y HN -0.099 nan 8.280 nan 0.000 0.612 299 I N -0.459 120.273 120.570 0.271 0.000 3.728 299 I HA -0.072 4.099 4.170 0.002 0.000 0.307 299 I C 2.248 178.455 176.117 0.150 0.000 1.276 299 I CA 0.472 61.914 61.300 0.238 0.000 1.285 299 I CB 0.168 38.281 38.000 0.188 0.000 1.038 299 I HN 0.482 nan 8.210 nan 0.000 0.445 300 E N 1.498 121.773 120.200 0.124 0.000 2.118 300 E HA -0.207 4.144 4.350 0.002 0.000 0.195 300 E C 0.745 177.385 176.600 0.067 0.000 0.992 300 E CA 1.066 57.517 56.400 0.084 0.000 0.804 300 E CB 0.254 30.001 29.700 0.078 0.000 0.741 300 E HN 0.194 nan 8.360 nan 0.000 0.458 301 L N 1.501 122.760 121.223 0.061 0.000 2.356 301 L HA 0.307 4.648 4.340 0.002 0.000 0.264 301 L C -2.221 174.661 176.870 0.020 0.000 1.029 301 L CA -2.724 52.128 54.840 0.020 0.000 0.897 301 L CB 1.388 43.430 42.059 -0.028 0.000 1.256 301 L HN -0.118 nan 8.230 nan 0.000 0.444 302 P HA -0.154 nan 4.420 nan 0.000 0.217 302 P C 0.617 177.964 177.300 0.078 0.000 1.148 302 P CA 1.096 64.269 63.100 0.121 0.000 0.828 302 P CB 0.389 32.150 31.700 0.101 0.000 0.783 303 D N -0.623 119.788 120.400 0.019 0.000 2.384 303 D HA -0.055 4.586 4.640 0.002 0.000 0.222 303 D C 1.858 178.107 176.300 -0.084 0.000 0.976 303 D CA 0.931 54.925 54.000 -0.011 0.000 0.915 303 D CB -0.604 40.183 40.800 -0.021 0.000 0.896 303 D HN 0.149 nan 8.370 nan 0.000 0.523 304 A N -0.800 121.911 122.820 -0.183 0.000 2.119 304 A HA -0.090 4.231 4.320 0.002 0.000 0.217 304 A C 0.865 178.146 177.584 -0.504 0.000 1.153 304 A CA 0.652 52.437 52.037 -0.421 0.000 0.692 304 A CB -0.293 18.322 19.000 -0.642 0.000 0.799 304 A HN 0.355 nan 8.150 nan 0.000 0.458 305 Y N -1.654 118.690 120.300 0.072 0.000 2.715 305 Y HA 0.212 4.763 4.550 0.003 0.000 0.255 305 Y C 1.528 177.463 175.900 0.058 0.000 1.139 305 Y CA -0.347 57.800 58.100 0.078 0.000 1.151 305 Y CB 0.352 38.857 38.460 0.075 0.000 1.201 305 Y HN 0.231 nan 8.280 nan 0.000 0.556 306 K N 0.651 121.143 120.400 0.154 0.000 2.049 306 K HA -0.252 4.069 4.320 0.002 0.000 0.219 306 K C 2.118 178.786 176.600 0.112 0.000 1.056 306 K CA 2.395 58.748 56.287 0.110 0.000 0.946 306 K CB -0.284 32.243 32.500 0.046 0.000 0.723 306 K HN 0.149 nan 8.250 nan 0.000 0.453 307 S N -0.550 115.248 115.700 0.165 0.000 2.399 307 S HA -0.098 4.374 4.470 0.002 0.000 0.231 307 S C 1.822 176.414 174.600 -0.014 0.000 1.022 307 S CA 1.216 59.511 58.200 0.158 0.000 0.983 307 S CB -0.158 63.285 63.200 0.406 0.000 0.803 307 S HN 0.211 nan 8.310 nan 0.000 0.480 308 V N 1.546 121.468 119.914 0.013 0.000 2.270 308 V HA -0.151 3.970 4.120 0.002 0.000 0.245 308 V C 2.035 178.046 176.094 -0.139 0.000 1.043 308 V CA 1.588 63.847 62.300 -0.068 0.000 1.014 308 V CB -0.587 31.255 31.823 0.032 0.000 0.645 308 V HN 0.415 nan 8.190 nan 0.000 0.447 309 I N -0.171 120.375 120.570 -0.040 0.000 2.264 309 I HA -0.204 3.967 4.170 0.002 0.000 0.248 309 I C 2.601 178.634 176.117 -0.140 0.000 1.111 309 I CA 1.349 62.621 61.300 -0.047 0.000 1.382 309 I CB -0.313 37.704 38.000 0.028 0.000 1.060 309 I HN 0.279 nan 8.210 nan 0.000 0.418 310 E N 0.506 120.598 120.200 -0.180 0.000 2.106 310 E HA -0.128 4.223 4.350 0.002 0.000 0.192 310 E C 2.336 178.373 176.600 -0.938 0.000 0.984 310 E CA 1.297 57.495 56.400 -0.336 0.000 0.806 310 E CB -0.329 29.300 29.700 -0.118 0.000 0.750 310 E HN 0.508 nan 8.360 nan 0.000 0.458 311 A N 1.015 123.351 122.820 -0.806 0.000 1.898 311 A HA -0.096 4.225 4.320 0.002 0.000 0.216 311 A C 2.381 179.519 177.584 -0.744 0.000 1.181 311 A CA 0.862 52.269 52.037 -1.049 0.000 0.620 311 A CB -0.659 17.371 19.000 -1.617 0.000 0.819 311 A HN 0.179 nan 8.150 nan 0.000 0.442 312 L N -0.491 120.474 121.223 -0.430 0.000 2.012 312 L HA -0.249 4.092 4.340 0.002 0.000 0.210 312 L C 2.617 179.441 176.870 -0.076 0.000 1.073 312 L CA 1.888 56.690 54.840 -0.064 0.000 0.748 312 L CB -0.491 41.589 42.059 0.035 0.000 0.891 312 L HN 0.372 nan 8.230 nan 0.000 0.431 313 K N -0.689 119.626 120.400 -0.142 0.000 2.063 313 K HA -0.214 4.107 4.320 0.002 0.000 0.208 313 K C 1.936 178.572 176.600 0.060 0.000 1.048 313 K CA 1.851 58.122 56.287 -0.027 0.000 0.928 313 K CB -0.399 32.114 32.500 0.022 0.000 0.713 313 K HN 0.545 nan 8.250 nan 0.000 0.442 314 H N -0.779 118.288 119.070 -0.006 0.000 2.321 314 H HA -0.075 4.482 4.556 0.002 0.000 0.300 314 H C 2.387 177.714 175.328 -0.002 0.000 1.087 314 H CA 0.611 56.644 56.048 -0.024 0.000 1.319 314 H CB -0.308 29.420 29.762 -0.057 0.000 1.379 314 H HN 0.346 nan 8.280 nan 0.000 0.501 315 G N 0.380 109.258 108.800 0.130 0.000 2.469 315 G HA2 -0.300 3.662 3.960 0.002 0.000 0.220 315 G HA3 -0.300 3.662 3.960 0.002 0.000 0.220 315 G C 1.927 176.864 174.900 0.060 0.000 1.136 315 G CA 0.855 46.033 45.100 0.130 0.000 0.759 315 G HN 0.515 nan 8.290 nan 0.000 0.562 316 G N 0.625 109.452 108.800 0.045 0.000 2.408 316 G HA2 -0.078 3.883 3.960 0.002 0.000 0.217 316 G HA3 -0.078 3.883 3.960 0.002 0.000 0.217 316 G C 1.798 176.708 174.900 0.016 0.000 1.150 316 G CA 0.659 45.767 45.100 0.014 0.000 0.776 316 G HN 0.433 nan 8.290 nan 0.000 0.542 317 L N 0.183 121.430 121.223 0.040 0.000 1.989 317 L HA -0.067 4.274 4.340 0.002 0.000 0.211 317 L C 2.663 179.532 176.870 -0.002 0.000 1.071 317 L CA 1.082 55.933 54.840 0.018 0.000 0.749 317 L CB -0.288 41.778 42.059 0.010 0.000 0.890 317 L HN 0.038 nan 8.230 nan 0.000 0.431 318 K N 0.118 120.523 120.400 0.007 0.000 2.519 318 K HA -0.061 4.260 4.320 0.002 0.000 0.196 318 K C 0.957 177.553 176.600 -0.007 0.000 1.041 318 K CA 0.793 57.079 56.287 -0.002 0.000 0.954 318 K CB -0.382 32.122 32.500 0.008 0.000 0.774 318 K HN 0.446 nan 8.250 nan 0.000 0.480 319 N N 0.219 118.912 118.700 -0.011 0.000 2.143 319 N HA 0.038 4.779 4.740 0.002 0.000 0.222 319 N C -0.672 174.822 175.510 -0.027 0.000 1.264 319 N CA -0.118 52.919 53.050 -0.022 0.000 0.897 319 N CB 0.855 39.320 38.487 -0.037 0.000 1.092 319 N HN -0.069 nan 8.380 nan 0.000 0.516 320 R N 0.326 120.809 120.500 -0.028 0.000 3.422 320 R HA -0.110 4.231 4.340 0.002 0.000 0.267 320 R C -0.862 175.414 176.300 -0.040 0.000 1.074 320 R CA 0.272 56.347 56.100 -0.041 0.000 0.718 320 R CB -2.751 27.522 30.300 -0.045 0.000 1.157 320 R HN -0.007 nan 8.270 nan 0.000 0.440 321 V N 0.658 120.552 119.914 -0.035 0.000 2.448 321 V HA 0.313 4.434 4.120 0.002 0.000 0.295 321 V C 0.685 176.762 176.094 -0.029 0.000 1.025 321 V CA -0.578 61.699 62.300 -0.038 0.000 0.859 321 V CB 2.075 33.867 31.823 -0.052 0.000 0.988 321 V HN 0.322 nan 8.190 nan 0.000 0.431 322 S N 5.048 120.731 115.700 -0.028 0.000 2.416 322 S HA 0.416 4.887 4.470 0.002 0.000 0.287 322 S C -0.427 174.161 174.600 -0.021 0.000 1.139 322 S CA -0.482 57.707 58.200 -0.018 0.000 1.058 322 S CB 0.462 63.651 63.200 -0.018 0.000 0.967 322 S HN 0.491 nan 8.310 nan 0.000 0.495 323 V N 7.028 126.933 119.914 -0.016 0.000 2.432 323 V HA 0.321 4.442 4.120 0.002 0.000 0.275 323 V C 0.233 176.319 176.094 -0.013 0.000 1.043 323 V CA -0.745 61.541 62.300 -0.022 0.000 0.925 323 V CB 0.918 32.731 31.823 -0.016 0.000 0.985 323 V HN 0.829 nan 8.190 nan 0.000 0.466 324 N N 5.767 124.457 118.700 -0.016 0.000 2.457 324 N HA 0.454 5.195 4.740 0.002 0.000 0.250 324 N C -0.710 174.796 175.510 -0.006 0.000 0.982 324 N CA -0.338 52.708 53.050 -0.007 0.000 0.941 324 N CB 2.163 40.648 38.487 -0.005 0.000 1.120 324 N HN 0.525 nan 8.380 nan 0.000 0.505 325 I N 1.780 122.351 120.570 0.002 0.000 2.325 325 I HA 0.124 4.295 4.170 0.002 0.000 0.291 325 I C 0.626 176.748 176.117 0.009 0.000 1.019 325 I CA -0.354 60.949 61.300 0.006 0.000 1.302 325 I CB 0.664 38.671 38.000 0.010 0.000 1.401 325 I HN 0.253 nan 8.210 nan 0.000 0.485 326 K N 8.132 128.536 120.400 0.007 0.000 2.389 326 K HA 0.439 4.760 4.320 0.002 0.000 0.261 326 K C -1.060 175.546 176.600 0.009 0.000 1.014 326 K CA -0.557 55.737 56.287 0.012 0.000 0.920 326 K CB 0.806 33.314 32.500 0.014 0.000 1.149 326 K HN 0.594 nan 8.250 nan 0.000 0.444 327 L N 6.312 127.546 121.223 0.017 0.000 2.369 327 L HA 0.298 4.639 4.340 0.002 0.000 0.279 327 L C -0.101 176.781 176.870 0.020 0.000 1.108 327 L CA -0.158 54.694 54.840 0.020 0.000 0.852 327 L CB 0.198 42.288 42.059 0.053 0.000 1.169 327 L HN 0.695 nan 8.230 nan 0.000 0.452 328 I N 2.870 123.443 120.570 0.006 0.000 2.608 328 I HA 0.223 4.394 4.170 0.002 0.000 0.295 328 I C -0.128 175.990 176.117 0.002 0.000 1.049 328 I CA -0.490 60.815 61.300 0.008 0.000 1.063 328 I CB 2.707 40.712 38.000 0.009 0.000 1.248 328 I HN 0.465 nan 8.210 nan 0.000 0.424 329 D N 3.858 124.261 120.400 0.005 0.000 2.316 329 D HA 0.112 4.753 4.640 0.002 0.000 0.245 329 D C 1.162 177.447 176.300 -0.025 0.000 1.171 329 D CA 0.045 54.043 54.000 -0.004 0.000 0.856 329 D CB 1.371 42.173 40.800 0.004 0.000 1.090 329 D HN 0.630 nan 8.370 nan 0.000 0.476 330 S N 3.888 119.563 115.700 -0.041 0.000 2.414 330 S HA -0.347 4.124 4.470 0.002 0.000 0.241 330 S C 1.646 176.210 174.600 -0.060 0.000 1.079 330 S CA 1.210 59.377 58.200 -0.055 0.000 1.087 330 S CB -0.318 62.832 63.200 -0.084 0.000 0.927 330 S HN 0.636 nan 8.310 nan 0.000 0.456 331 Q N 1.557 121.320 119.800 -0.062 0.000 1.857 331 Q HA -0.194 4.147 4.340 0.002 0.000 0.237 331 Q C 1.937 177.906 176.000 -0.050 0.000 1.004 331 Q CA 1.830 57.596 55.803 -0.063 0.000 0.881 331 Q CB -0.857 27.849 28.738 -0.054 0.000 0.946 331 Q HN 0.493 nan 8.270 nan 0.000 0.421 332 D N 0.502 120.880 120.400 -0.037 0.000 2.339 332 D HA -0.214 4.427 4.640 0.002 0.000 0.189 332 D C 1.933 178.207 176.300 -0.043 0.000 1.022 332 D CA 1.302 55.281 54.000 -0.034 0.000 0.884 332 D CB -0.834 39.952 40.800 -0.023 0.000 0.916 332 D HN 0.051 nan 8.370 nan 0.000 0.453 333 V N 1.178 121.066 119.914 -0.043 0.000 2.220 333 V HA -0.285 3.836 4.120 0.002 0.000 0.250 333 V C 1.231 177.289 176.094 -0.060 0.000 1.056 333 V CA 2.479 64.747 62.300 -0.053 0.000 1.016 333 V CB -0.639 31.162 31.823 -0.038 0.000 0.639 333 V HN 0.433 nan 8.190 nan 0.000 0.446 334 E N -0.683 119.482 120.200 -0.058 0.000 2.594 334 E HA 0.167 4.518 4.350 0.002 0.000 0.300 334 E C 0.428 176.993 176.600 -0.058 0.000 1.568 334 E CA 0.657 57.021 56.400 -0.060 0.000 1.811 334 E CB 0.122 29.779 29.700 -0.073 0.000 1.458 334 E HN 0.599 nan 8.360 nan 0.000 0.470 335 T N -0.796 113.727 114.554 -0.052 0.000 3.824 335 T HA 0.018 4.369 4.350 0.002 0.000 0.274 335 T C 1.264 175.939 174.700 -0.042 0.000 0.906 335 T CA -0.306 61.767 62.100 -0.044 0.000 1.170 335 T CB -0.242 68.602 68.868 -0.041 0.000 1.047 335 T HN 0.201 nan 8.240 nan 0.000 0.421 336 R N 1.631 122.105 120.500 -0.043 0.000 2.310 336 R HA 0.419 4.760 4.340 0.002 0.000 0.202 336 R C 1.300 177.566 176.300 -0.057 0.000 0.933 336 R CA 1.130 57.204 56.100 -0.042 0.000 1.054 336 R CB -0.177 30.101 30.300 -0.035 0.000 0.985 336 R HN 0.571 nan 8.270 nan 0.000 0.489 337 G N -0.641 108.117 108.800 -0.069 0.000 2.964 337 G HA2 -0.274 3.687 3.960 0.002 0.000 0.229 337 G HA3 -0.274 3.687 3.960 0.002 0.000 0.229 337 G C 0.138 174.954 174.900 -0.139 0.000 1.395 337 G CA -0.161 44.883 45.100 -0.093 0.000 1.060 337 G HN 0.145 nan 8.290 nan 0.000 0.568 338 V N 0.447 120.246 119.914 -0.191 0.000 3.777 338 V HA 0.292 4.413 4.120 0.002 0.000 0.285 338 V C 1.354 177.252 176.094 -0.326 0.000 1.668 338 V CA 1.189 63.284 62.300 -0.343 0.000 1.178 338 V CB 0.886 32.412 31.823 -0.496 0.000 0.962 338 V HN 0.641 nan 8.190 nan 0.000 0.411 339 E N 0.520 120.615 120.200 -0.175 0.000 2.511 339 E HA -0.001 4.350 4.350 0.002 0.000 0.196 339 E C 1.812 178.380 176.600 -0.054 0.000 1.066 339 E CA 1.138 57.478 56.400 -0.100 0.000 0.871 339 E CB 0.155 29.820 29.700 -0.059 0.000 0.863 339 E HN 0.812 nan 8.360 nan 0.000 0.520 340 I N -2.260 118.272 120.570 -0.064 0.000 2.703 340 I HA -0.096 4.075 4.170 0.002 0.000 0.259 340 I C 1.945 178.074 176.117 0.019 0.000 1.151 340 I CA 0.528 61.817 61.300 -0.019 0.000 1.470 340 I CB -0.244 37.743 38.000 -0.021 0.000 1.112 340 I HN 0.015 nan 8.210 nan 0.000 0.437 341 L N 0.824 122.053 121.223 0.011 0.000 2.395 341 L HA 0.093 4.434 4.340 0.002 0.000 0.218 341 L C 0.832 177.876 176.870 0.290 0.000 1.130 341 L CA 0.487 55.428 54.840 0.170 0.000 0.826 341 L CB -0.491 41.735 42.059 0.278 0.000 0.941 341 L HN 0.101 nan 8.230 nan 0.000 0.451 342 K N 1.004 121.522 120.400 0.197 0.000 2.368 342 K HA 0.288 4.609 4.320 0.002 0.000 0.282 342 K C 0.897 177.592 176.600 0.159 0.000 1.035 342 K CA 0.654 57.087 56.287 0.244 0.000 0.973 342 K CB 0.807 33.410 32.500 0.172 0.000 0.957 342 K HN 0.228 nan 8.250 nan 0.000 0.474 343 G N 2.163 111.061 108.800 0.164 0.000 2.148 343 G HA2 -0.200 3.761 3.960 0.002 0.000 0.203 343 G HA3 -0.200 3.761 3.960 0.002 0.000 0.203 343 G C -0.189 174.765 174.900 0.091 0.000 0.993 343 G CA -0.277 44.895 45.100 0.119 0.000 0.661 343 G HN 0.422 nan 8.290 nan 0.000 0.518 344 L N 0.879 122.145 121.223 0.072 0.000 2.275 344 L HA 0.453 4.794 4.340 0.002 0.000 0.288 344 L C 0.689 177.481 176.870 -0.131 0.000 1.046 344 L CA -1.030 53.805 54.840 -0.009 0.000 0.805 344 L CB 1.082 43.139 42.059 -0.004 0.000 1.193 344 L HN -0.079 nan 8.230 nan 0.000 0.426 345 D N 2.300 122.622 120.400 -0.130 0.000 2.348 345 D HA 0.121 4.762 4.640 0.002 0.000 0.216 345 D C 0.571 176.545 176.300 -0.543 0.000 0.970 345 D CA 0.645 54.492 54.000 -0.255 0.000 0.889 345 D CB 0.657 41.446 40.800 -0.019 0.000 0.912 345 D HN 0.629 nan 8.370 nan 0.000 0.524 346 A N -0.151 122.445 122.820 -0.374 0.000 2.601 346 A HA 0.649 4.970 4.320 0.002 0.000 0.291 346 A C -1.688 175.841 177.584 -0.091 0.000 1.075 346 A CA -0.620 51.213 52.037 -0.341 0.000 0.671 346 A CB 1.155 19.760 19.000 -0.658 0.000 1.277 346 A HN 0.009 nan 8.150 nan 0.000 0.417 347 I N 0.622 121.243 120.570 0.084 0.000 2.569 347 I HA 0.504 4.675 4.170 0.002 0.000 0.290 347 I C -1.036 175.022 176.117 -0.098 0.000 1.088 347 I CA -0.275 61.070 61.300 0.076 0.000 1.047 347 I CB 2.027 40.095 38.000 0.113 0.000 1.237 347 I HN 0.645 nan 8.210 nan 0.000 0.421 348 L N 7.170 128.286 121.223 -0.178 0.000 2.362 348 L HA 0.715 5.056 4.340 0.002 0.000 0.275 348 L C -1.388 175.245 176.870 -0.395 0.000 0.998 348 L CA -0.738 53.830 54.840 -0.453 0.000 0.820 348 L CB 1.855 43.713 42.059 -0.334 0.000 1.270 348 L HN 0.290 nan 8.230 nan 0.000 0.415 349 V N 6.153 125.759 119.914 -0.513 0.000 2.326 349 V HA 0.419 4.540 4.120 0.002 0.000 0.281 349 V C -2.067 173.845 176.094 -0.304 0.000 1.015 349 V CA -1.369 60.745 62.300 -0.310 0.000 0.823 349 V CB 1.198 32.939 31.823 -0.137 0.000 1.009 349 V HN 0.645 nan 8.190 nan 0.000 0.436 350 P HA 0.329 nan 4.420 nan 0.000 0.307 350 P C 0.378 177.632 177.300 -0.077 0.000 1.306 350 P CA 0.005 62.986 63.100 -0.198 0.000 0.742 350 P CB 0.725 32.239 31.700 -0.309 0.000 1.349 351 G N -2.712 106.133 108.800 0.075 0.000 2.557 351 G HA2 0.626 4.587 3.960 0.002 0.000 0.302 351 G HA3 0.626 4.587 3.960 0.002 0.000 0.302 351 G C -0.362 174.622 174.900 0.140 0.000 1.311 351 G CA -0.458 44.680 45.100 0.063 0.000 1.030 351 G HN 0.761 nan 8.290 nan 0.000 0.509 352 G N -2.329 106.410 108.800 -0.102 0.000 2.359 352 G HA2 0.487 4.448 3.960 0.002 0.000 0.293 352 G HA3 0.487 4.448 3.960 0.002 0.000 0.293 352 G C -1.714 172.955 174.900 -0.384 0.000 1.300 352 G CA -0.912 44.187 45.100 -0.003 0.000 0.888 352 G HN 0.764 nan 8.290 nan 0.000 0.541 353 F N -0.457 119.709 119.950 0.361 0.000 2.601 353 F HA 0.866 5.394 4.527 0.002 0.000 0.309 353 F C 0.895 176.869 175.800 0.289 0.000 1.089 353 F CA 0.417 58.602 58.000 0.308 0.000 0.940 353 F CB 2.137 41.296 39.000 0.265 0.000 1.273 353 F HN 1.558 nan 8.300 nan 0.000 0.450 354 G N 0.920 110.052 108.800 0.554 0.000 1.969 354 G HA2 0.090 4.051 3.960 0.002 0.000 0.055 354 G HA3 0.090 4.051 3.960 0.002 0.000 0.055 354 G C -0.908 174.427 174.900 0.724 0.000 0.734 354 G CA 0.468 45.846 45.100 0.462 0.000 1.109 354 G HN 1.021 nan 8.290 nan 0.000 0.348 355 Y N 0.091 120.578 120.300 0.311 0.000 3.334 355 Y HA 0.112 4.663 4.550 0.002 0.000 0.368 355 Y C 1.557 177.413 175.900 -0.073 0.000 0.978 355 Y CA 1.021 59.141 58.100 0.033 0.000 0.951 355 Y CB -0.913 37.740 38.460 0.323 0.000 1.296 355 Y HN 0.595 nan 8.280 nan 0.000 0.459 356 R N 0.648 121.156 120.500 0.012 0.000 2.292 356 R HA -0.116 4.225 4.340 0.002 0.000 0.216 356 R C 2.045 178.224 176.300 -0.202 0.000 1.071 356 R CA 2.743 58.788 56.100 -0.091 0.000 0.838 356 R CB -1.056 29.233 30.300 -0.018 0.000 0.800 356 R HN 0.395 nan 8.270 nan 0.000 0.434 357 G N -0.756 107.944 108.800 -0.166 0.000 2.744 357 G HA2 -0.047 3.915 3.960 0.002 0.000 0.211 357 G HA3 -0.047 3.915 3.960 0.002 0.000 0.211 357 G C 1.335 176.113 174.900 -0.203 0.000 1.143 357 G CA 0.474 45.471 45.100 -0.172 0.000 0.788 357 G HN 0.258 nan 8.290 nan 0.000 0.534 358 V N 0.971 120.731 119.914 -0.256 0.000 2.311 358 V HA -0.304 3.817 4.120 0.002 0.000 0.256 358 V C 2.775 178.763 176.094 -0.178 0.000 1.077 358 V CA 2.295 64.444 62.300 -0.251 0.000 1.067 358 V CB -0.324 31.280 31.823 -0.365 0.000 0.659 358 V HN 0.386 nan 8.190 nan 0.000 0.451 359 E N 0.370 120.422 120.200 -0.247 0.000 2.077 359 E HA -0.166 4.185 4.350 0.002 0.000 0.193 359 E C 2.405 178.966 176.600 -0.065 0.000 0.989 359 E CA 1.524 57.849 56.400 -0.125 0.000 0.800 359 E CB -0.682 28.934 29.700 -0.140 0.000 0.746 359 E HN 0.670 nan 8.360 nan 0.000 0.452 360 G N 0.724 109.474 108.800 -0.084 0.000 2.448 360 G HA2 -0.237 3.724 3.960 0.002 0.000 0.219 360 G HA3 -0.237 3.724 3.960 0.002 0.000 0.219 360 G C 1.660 176.554 174.900 -0.011 0.000 1.127 360 G CA 0.776 45.847 45.100 -0.047 0.000 0.766 360 G HN 0.147 nan 8.290 nan 0.000 0.552 361 M N -0.278 119.309 119.600 -0.022 0.000 2.077 361 M HA 0.075 4.556 4.480 0.002 0.000 0.261 361 M C 2.496 178.828 176.300 0.054 0.000 1.070 361 M CA 1.092 56.401 55.300 0.014 0.000 1.125 361 M CB -0.377 32.210 32.600 -0.021 0.000 1.339 361 M HN 0.138 nan 8.290 nan 0.000 0.409 362 I N 0.224 120.814 120.570 0.034 0.000 2.185 362 I HA -0.339 3.832 4.170 0.002 0.000 0.246 362 I C 2.448 178.629 176.117 0.107 0.000 1.088 362 I CA 1.618 62.956 61.300 0.063 0.000 1.347 362 I CB -0.542 37.495 38.000 0.063 0.000 1.041 362 I HN 0.337 nan 8.210 nan 0.000 0.415 363 T N -0.355 114.252 114.554 0.088 0.000 2.595 363 T HA -0.219 4.132 4.350 0.002 0.000 0.264 363 T C 1.920 176.704 174.700 0.141 0.000 1.058 363 T CA 2.288 64.444 62.100 0.093 0.000 1.166 363 T CB -0.485 68.401 68.868 0.031 0.000 0.863 363 T HN 0.387 nan 8.240 nan 0.000 0.415 364 T N 2.139 116.777 114.554 0.141 0.000 2.649 364 T HA -0.212 4.139 4.350 0.002 0.000 0.268 364 T C 2.264 177.115 174.700 0.252 0.000 1.036 364 T CA 1.525 63.764 62.100 0.231 0.000 1.157 364 T CB -0.738 68.245 68.868 0.191 0.000 0.861 364 T HN 0.460 nan 8.240 nan 0.000 0.445 365 A N 1.719 124.627 122.820 0.147 0.000 1.948 365 A HA -0.198 4.124 4.320 0.002 0.000 0.220 365 A C 2.298 179.885 177.584 0.006 0.000 1.177 365 A CA 2.156 54.138 52.037 -0.091 0.000 0.636 365 A CB -0.659 18.276 19.000 -0.109 0.000 0.815 365 A HN 0.566 nan 8.150 nan 0.000 0.449 366 R N -1.865 118.713 120.500 0.130 0.000 2.075 366 R HA -0.131 4.210 4.340 0.002 0.000 0.232 366 R C 1.996 178.424 176.300 0.214 0.000 1.126 366 R CA 1.792 57.998 56.100 0.176 0.000 0.963 366 R CB -0.554 29.881 30.300 0.224 0.000 0.858 366 R HN 0.415 nan 8.270 nan 0.000 0.435 367 F N 1.807 121.797 119.950 0.067 0.000 2.102 367 F HA -0.051 4.477 4.527 0.002 0.000 0.298 367 F C 2.204 178.079 175.800 0.126 0.000 1.105 367 F CA 1.260 59.306 58.000 0.075 0.000 1.239 367 F CB -0.891 38.150 39.000 0.068 0.000 0.991 367 F HN 0.161 nan 8.300 nan 0.000 0.474 368 A N 0.757 123.613 122.820 0.059 0.000 1.865 368 A HA -0.236 4.086 4.320 0.002 0.000 0.217 368 A C 2.492 180.232 177.584 0.261 0.000 1.191 368 A CA 1.957 54.019 52.037 0.042 0.000 0.623 368 A CB -1.014 18.124 19.000 0.229 0.000 0.826 368 A HN 0.455 nan 8.150 nan 0.000 0.444 369 R N -0.191 120.462 120.500 0.254 0.000 2.082 369 R HA -0.191 4.150 4.340 0.002 0.000 0.234 369 R C 2.124 178.546 176.300 0.203 0.000 1.136 369 R CA 2.032 58.273 56.100 0.235 0.000 0.935 369 R CB -0.360 29.901 30.300 -0.065 0.000 0.842 369 R HN 0.701 nan 8.270 nan 0.000 0.430 370 E N -0.262 120.004 120.200 0.109 0.000 2.153 370 E HA -0.122 4.230 4.350 0.002 0.000 0.194 370 E C 0.798 177.417 176.600 0.031 0.000 0.988 370 E CA 0.916 57.358 56.400 0.070 0.000 0.811 370 E CB -0.030 29.722 29.700 0.088 0.000 0.746 370 E HN 0.490 nan 8.360 nan 0.000 0.466 371 N N 1.191 119.872 118.700 -0.033 0.000 2.279 371 N HA 0.031 4.772 4.740 0.002 0.000 0.226 371 N C -0.405 175.064 175.510 -0.069 0.000 1.126 371 N CA -0.125 52.875 53.050 -0.084 0.000 0.846 371 N CB 0.434 38.801 38.487 -0.200 0.000 1.050 371 N HN 0.015 nan 8.380 nan 0.000 0.502 372 N N 1.247 119.878 118.700 -0.116 0.000 2.716 372 N HA -0.176 4.565 4.740 0.002 0.000 0.250 372 N C -0.818 174.572 175.510 -0.200 0.000 1.033 372 N CA 0.786 53.569 53.050 -0.444 0.000 0.727 372 N CB -1.147 37.167 38.487 -0.287 0.000 0.950 372 N HN 0.468 nan 8.380 nan 0.000 0.541 373 I N 0.914 121.514 120.570 0.050 0.000 2.331 373 I HA 0.230 4.401 4.170 0.002 0.000 0.292 373 I C -1.872 174.446 176.117 0.335 0.000 0.998 373 I CA -2.035 59.221 61.300 -0.074 0.000 1.267 373 I CB 1.283 39.086 38.000 -0.328 0.000 1.386 373 I HN -0.165 nan 8.210 nan 0.000 0.476 374 P HA -0.071 nan 4.420 nan 0.000 0.261 374 P C -1.369 176.138 177.300 0.344 0.000 1.183 374 P CA 0.506 63.831 63.100 0.376 0.000 0.761 374 P CB 0.060 31.820 31.700 0.100 0.000 0.785 375 Y N 4.620 125.015 120.300 0.158 0.000 2.442 375 Y HA 0.625 5.177 4.550 0.002 0.000 0.344 375 Y C -1.575 174.167 175.900 -0.263 0.000 0.976 375 Y CA -1.408 56.622 58.100 -0.117 0.000 1.040 375 Y CB 1.715 39.825 38.460 -0.583 0.000 1.228 375 Y HN 0.254 nan 8.280 nan 0.000 0.451 376 L N 5.473 126.093 121.223 -1.004 0.000 2.409 376 L HA 0.900 5.241 4.340 0.002 0.000 0.272 376 L C -1.059 175.068 176.870 -1.240 0.000 0.980 376 L CA -0.200 54.002 54.840 -1.064 0.000 0.826 376 L CB 2.012 43.175 42.059 -1.493 0.000 1.268 376 L HN 0.771 nan 8.230 nan 0.000 0.407 377 G N 6.101 114.399 108.800 -0.835 0.000 2.530 377 G HA2 0.612 4.573 3.960 0.002 0.000 0.316 377 G HA3 0.612 4.573 3.960 0.002 0.000 0.316 377 G C -1.108 173.527 174.900 -0.443 0.000 1.298 377 G CA -0.503 44.255 45.100 -0.570 0.000 0.948 377 G HN 0.537 nan 8.290 nan 0.000 0.486 378 I N 2.137 122.459 120.570 -0.414 0.000 2.330 378 I HA 0.251 4.422 4.170 0.002 0.000 0.289 378 I C 1.207 177.098 176.117 -0.377 0.000 1.001 378 I CA -0.347 60.690 61.300 -0.439 0.000 1.193 378 I CB 0.556 38.308 38.000 -0.414 0.000 1.345 378 I HN 0.732 nan 8.210 nan 0.000 0.461 379 C N 4.257 123.309 119.300 -0.413 0.000 1.976 379 C HA -0.361 4.100 4.460 0.002 0.000 0.111 379 C C 2.328 177.246 174.990 -0.119 0.000 0.830 379 C CA 1.622 60.477 59.018 -0.271 0.000 0.873 379 C CB -1.641 25.951 27.740 -0.248 0.000 3.215 379 C HN 0.905 nan 8.230 nan 0.000 1.057 380 L N 2.116 123.295 121.223 -0.074 0.000 2.030 380 L HA -0.032 4.309 4.340 0.002 0.000 0.222 380 L C 2.340 179.199 176.870 -0.017 0.000 1.082 380 L CA 3.660 58.495 54.840 -0.008 0.000 0.785 380 L CB -1.436 40.604 42.059 -0.032 0.000 0.895 380 L HN 0.889 nan 8.230 nan 0.000 0.439 381 G N -1.085 107.671 108.800 -0.073 0.000 2.485 381 G HA2 -0.348 3.613 3.960 0.002 0.000 0.221 381 G HA3 -0.348 3.613 3.960 0.002 0.000 0.221 381 G C 1.584 176.482 174.900 -0.003 0.000 1.115 381 G CA 1.131 46.197 45.100 -0.057 0.000 0.751 381 G HN 0.575 nan 8.290 nan 0.000 0.567 382 M N -0.291 119.269 119.600 -0.067 0.000 2.134 382 M HA 0.022 4.503 4.480 0.002 0.000 0.262 382 M C 2.637 178.943 176.300 0.011 0.000 1.076 382 M CA 1.364 56.635 55.300 -0.048 0.000 1.143 382 M CB -0.214 32.308 32.600 -0.130 0.000 1.346 382 M HN 0.245 nan 8.290 nan 0.000 0.421 383 Q N 0.445 120.259 119.800 0.024 0.000 1.998 383 Q HA -0.228 4.113 4.340 0.002 0.000 0.209 383 Q C 2.057 178.093 176.000 0.061 0.000 1.002 383 Q CA 2.609 58.453 55.803 0.068 0.000 0.858 383 Q CB -1.093 27.721 28.738 0.128 0.000 0.932 383 Q HN 0.687 nan 8.270 nan 0.000 0.416 384 V N -1.268 118.679 119.914 0.056 0.000 2.794 384 V HA -0.191 3.930 4.120 0.002 0.000 0.260 384 V C 1.771 177.891 176.094 0.043 0.000 1.103 384 V CA 1.927 64.252 62.300 0.042 0.000 1.125 384 V CB -0.821 31.020 31.823 0.031 0.000 0.702 384 V HN 0.366 nan 8.190 nan 0.000 0.494 385 A N -0.155 122.698 122.820 0.056 0.000 1.997 385 A HA 0.198 4.519 4.320 0.002 0.000 0.212 385 A C 1.959 179.553 177.584 0.017 0.000 1.178 385 A CA 1.110 53.176 52.037 0.048 0.000 0.698 385 A CB -0.424 18.647 19.000 0.119 0.000 0.842 385 A HN 0.553 nan 8.150 nan 0.000 0.458 386 L N 0.516 121.743 121.223 0.007 0.000 2.046 386 L HA -0.119 4.222 4.340 0.002 0.000 0.208 386 L C 2.067 178.932 176.870 -0.009 0.000 1.077 386 L CA 1.588 56.417 54.840 -0.018 0.000 0.747 386 L CB -0.564 41.487 42.059 -0.014 0.000 0.896 386 L HN 0.450 nan 8.230 nan 0.000 0.432 387 I N -0.124 120.438 120.570 -0.013 0.000 2.034 387 I HA -0.357 3.814 4.170 0.002 0.000 0.228 387 I C 2.391 178.425 176.117 -0.139 0.000 1.041 387 I CA 1.816 63.085 61.300 -0.052 0.000 1.321 387 I CB -0.919 37.068 38.000 -0.021 0.000 1.062 387 I HN 0.442 nan 8.210 nan 0.000 0.389 388 D N 0.488 120.795 120.400 -0.156 0.000 2.565 388 D HA -0.380 4.261 4.640 0.002 0.000 0.189 388 D C 2.056 178.135 176.300 -0.367 0.000 1.052 388 D CA 2.426 56.235 54.000 -0.319 0.000 0.889 388 D CB -0.743 40.051 40.800 -0.010 0.000 0.911 388 D HN 0.497 nan 8.370 nan 0.000 0.464 389 Y N 1.225 121.369 120.300 -0.261 0.000 2.109 389 Y HA -0.016 4.535 4.550 0.002 0.000 0.285 389 Y C 2.887 178.645 175.900 -0.236 0.000 1.131 389 Y CA 2.325 60.294 58.100 -0.219 0.000 1.121 389 Y CB -0.893 37.450 38.460 -0.196 0.000 0.987 389 Y HN 0.144 nan 8.280 nan 0.000 0.495 390 A N 0.752 123.552 122.820 -0.034 0.000 1.881 390 A HA -0.321 4.000 4.320 0.002 0.000 0.219 390 A C 2.287 179.713 177.584 -0.263 0.000 1.215 390 A CA 2.448 54.397 52.037 -0.147 0.000 0.648 390 A CB -0.907 18.014 19.000 -0.132 0.000 0.832 390 A HN 0.539 nan 8.150 nan 0.000 0.455 391 R N -1.307 119.004 120.500 -0.314 0.000 2.187 391 R HA -0.132 4.209 4.340 0.002 0.000 0.215 391 R C 2.047 178.181 176.300 -0.278 0.000 1.106 391 R CA 1.858 57.752 56.100 -0.344 0.000 0.869 391 R CB -0.925 29.050 30.300 -0.542 0.000 0.789 391 R HN 0.833 nan 8.270 nan 0.000 0.447 392 H N -0.599 118.394 119.070 -0.128 0.000 2.541 392 H HA -0.028 4.530 4.556 0.002 0.000 0.289 392 H C 1.184 176.351 175.328 -0.268 0.000 1.054 392 H CA 0.581 56.535 56.048 -0.158 0.000 1.250 392 H CB 0.135 29.832 29.762 -0.109 0.000 1.369 392 H HN 0.036 nan 8.280 nan 0.000 0.578 393 V N -1.088 118.596 119.914 -0.382 0.000 3.330 393 V HA 0.483 4.604 4.120 0.002 0.000 0.309 393 V C 0.674 176.494 176.094 -0.457 0.000 1.481 393 V CA 0.392 62.345 62.300 -0.578 0.000 1.068 393 V CB 0.279 31.379 31.823 -1.206 0.000 0.935 393 V HN 0.517 nan 8.190 nan 0.000 0.453 394 A N 1.168 123.793 122.820 -0.326 0.000 3.005 394 A HA 0.572 4.893 4.320 0.002 0.000 0.282 394 A C 0.905 178.364 177.584 -0.209 0.000 1.218 394 A CA 0.198 52.091 52.037 -0.241 0.000 0.703 394 A CB 0.426 19.288 19.000 -0.230 0.000 1.387 394 A HN 0.121 nan 8.150 nan 0.000 0.592 395 N N -0.756 117.803 118.700 -0.236 0.000 2.131 395 N HA -0.046 4.695 4.740 0.002 0.000 0.190 395 N C 0.475 175.753 175.510 -0.388 0.000 1.055 395 N CA 1.502 54.419 53.050 -0.222 0.000 0.853 395 N CB -0.834 37.570 38.487 -0.138 0.000 1.035 395 N HN 0.502 nan 8.380 nan 0.000 0.440 396 M N 2.139 121.160 119.600 -0.964 0.000 2.027 396 M HA -0.201 4.280 4.480 0.002 0.000 0.181 396 M C 0.608 176.715 176.300 -0.322 0.000 0.532 396 M CA 0.204 54.732 55.300 -1.286 0.000 0.393 396 M CB -1.420 30.776 32.600 -0.672 0.000 0.977 396 M HN 0.232 nan 8.290 nan 0.000 0.928 397 E N 0.703 120.947 120.200 0.074 0.000 2.242 397 E HA -0.289 4.062 4.350 0.002 0.000 0.247 397 E C 1.004 177.685 176.600 0.135 0.000 1.056 397 E CA 2.253 58.771 56.400 0.196 0.000 0.999 397 E CB -0.268 29.599 29.700 0.278 0.000 0.891 397 E HN 0.685 nan 8.360 nan 0.000 0.512 398 N N 0.246 119.060 118.700 0.189 0.000 2.380 398 N HA 0.269 5.010 4.740 0.002 0.000 0.255 398 N C -1.163 174.412 175.510 0.108 0.000 1.158 398 N CA 0.308 53.430 53.050 0.120 0.000 0.878 398 N CB 0.540 39.090 38.487 0.105 0.000 1.138 398 N HN 0.193 nan 8.380 nan 0.000 0.509 399 A N 1.282 124.159 122.820 0.094 0.000 2.573 399 A HA -0.150 4.171 4.320 0.002 0.000 0.264 399 A C 0.551 178.169 177.584 0.055 0.000 0.934 399 A CA 0.973 53.045 52.037 0.058 0.000 0.956 399 A CB -0.065 18.900 19.000 -0.058 0.000 0.798 399 A HN 0.521 nan 8.150 nan 0.000 0.439 400 N N -0.811 117.934 118.700 0.075 0.000 3.308 400 N HA 0.503 5.245 4.740 0.002 0.000 0.276 400 N C -1.423 174.142 175.510 0.092 0.000 1.533 400 N CA 0.203 53.297 53.050 0.074 0.000 0.878 400 N CB 1.885 40.395 38.487 0.037 0.000 1.566 400 N HN 0.878 nan 8.380 nan 0.000 0.546 401 S N -0.838 114.938 115.700 0.126 0.000 2.482 401 S HA 0.309 4.780 4.470 0.002 0.000 0.303 401 S C 1.143 175.660 174.600 -0.139 0.000 1.091 401 S CA 0.015 58.242 58.200 0.045 0.000 1.057 401 S CB 0.747 63.977 63.200 0.051 0.000 1.031 401 S HN 0.572 nan 8.310 nan 0.000 0.485 402 T N 0.585 115.091 114.554 -0.079 0.000 3.052 402 T HA -0.055 4.296 4.350 0.002 0.000 0.270 402 T C 1.146 175.652 174.700 -0.324 0.000 1.147 402 T CA 1.295 63.349 62.100 -0.077 0.000 1.089 402 T CB -0.402 68.549 68.868 0.140 0.000 0.875 402 T HN 0.755 nan 8.240 nan 0.000 0.541 403 E N -0.178 119.455 120.200 -0.945 0.000 2.208 403 E HA -0.000 4.351 4.350 0.002 0.000 0.193 403 E C 0.947 176.940 176.600 -1.011 0.000 0.988 403 E CA 0.870 56.479 56.400 -1.318 0.000 0.828 403 E CB -0.005 28.390 29.700 -2.174 0.000 0.763 403 E HN 0.816 nan 8.360 nan 0.000 0.478 404 F N -1.176 118.582 119.950 -0.319 0.000 2.557 404 F HA 0.155 4.683 4.527 0.002 0.000 0.278 404 F C 0.774 176.357 175.800 -0.361 0.000 1.051 404 F CA -0.286 57.424 58.000 -0.484 0.000 1.357 404 F CB 0.885 39.094 39.000 -1.319 0.000 1.104 404 F HN -0.276 nan 8.300 nan 0.000 0.654 405 V N 2.139 121.963 119.914 -0.150 0.000 2.465 405 V HA 0.207 4.328 4.120 0.002 0.000 0.263 405 V C -1.818 174.256 176.094 -0.032 0.000 0.981 405 V CA -1.266 60.997 62.300 -0.062 0.000 0.838 405 V CB 1.066 32.863 31.823 -0.044 0.000 1.068 405 V HN -0.116 nan 8.190 nan 0.000 0.458 406 P HA -0.162 nan 4.420 nan 0.000 0.218 406 P C 0.242 177.554 177.300 0.019 0.000 1.150 406 P CA 1.492 64.595 63.100 0.005 0.000 0.841 406 P CB 0.028 31.736 31.700 0.014 0.000 0.784 407 D N -0.964 119.445 120.400 0.015 0.000 2.432 407 D HA 0.252 4.893 4.640 0.002 0.000 0.265 407 D C -0.409 175.897 176.300 0.011 0.000 1.160 407 D CA -1.113 52.896 54.000 0.014 0.000 0.911 407 D CB -0.749 40.058 40.800 0.013 0.000 1.052 407 D HN 0.156 nan 8.370 nan 0.000 0.508 408 C N 0.198 119.505 119.300 0.012 0.000 2.529 408 C HA 0.607 5.069 4.460 0.002 0.000 0.329 408 C C 1.672 176.649 174.990 -0.021 0.000 1.194 408 C CA -0.971 58.056 59.018 0.014 0.000 1.779 408 C CB 2.315 30.080 27.740 0.041 0.000 2.322 408 C HN 0.634 nan 8.230 nan 0.000 0.500 409 K N 0.388 120.748 120.400 -0.066 0.000 2.057 409 K HA -0.082 4.239 4.320 0.002 0.000 0.207 409 K C -0.159 176.280 176.600 -0.268 0.000 1.049 409 K CA 1.393 57.544 56.287 -0.228 0.000 0.931 409 K CB -0.130 32.129 32.500 -0.401 0.000 0.714 409 K HN 0.822 nan 8.250 nan 0.000 0.440 410 Y N 1.914 122.216 120.300 0.002 0.000 2.931 410 Y HA 0.268 4.819 4.550 0.002 0.000 0.330 410 Y C -2.248 173.650 175.900 -0.002 0.000 1.115 410 Y CA -2.705 55.391 58.100 -0.006 0.000 1.283 410 Y CB 1.271 39.723 38.460 -0.014 0.000 1.215 410 Y HN 0.143 nan 8.280 nan 0.000 0.534 411 P HA 0.031 nan 4.420 nan 0.000 0.219 411 P C 0.786 178.129 177.300 0.072 0.000 1.847 411 P CA 0.179 63.339 63.100 0.100 0.000 1.059 411 P CB 1.122 32.880 31.700 0.095 0.000 1.900 412 V N 3.088 123.037 119.914 0.059 0.000 2.759 412 V HA -0.065 4.056 4.120 0.002 0.000 0.256 412 V C 0.583 176.666 176.094 -0.019 0.000 1.080 412 V CA 1.458 63.753 62.300 -0.009 0.000 1.101 412 V CB 0.228 32.037 31.823 -0.022 0.000 0.698 412 V HN 0.078 nan 8.190 nan 0.000 0.477 413 V N 0.490 120.443 119.914 0.066 0.000 2.531 413 V HA 0.920 5.041 4.120 0.002 0.000 0.301 413 V C -0.210 176.033 176.094 0.248 0.000 1.034 413 V CA 0.109 62.495 62.300 0.144 0.000 0.865 413 V CB 0.856 32.776 31.823 0.161 0.000 0.995 413 V HN 0.506 nan 8.190 nan 0.000 0.424 414 A N 3.845 126.909 122.820 0.407 0.000 2.522 414 A HA 0.591 4.912 4.320 0.002 0.000 0.294 414 A C -1.143 176.694 177.584 0.421 0.000 1.001 414 A CA -0.864 51.499 52.037 0.544 0.000 0.642 414 A CB 0.585 19.818 19.000 0.387 0.000 1.326 414 A HN 0.709 nan 8.150 nan 0.000 0.435 415 L N 1.869 123.083 121.223 -0.016 0.000 2.573 415 L HA -0.042 4.299 4.340 0.002 0.000 0.290 415 L C 1.622 178.307 176.870 -0.309 0.000 1.247 415 L CA 0.353 55.014 54.840 -0.297 0.000 0.876 415 L CB -0.102 41.686 42.059 -0.451 0.000 1.123 415 L HN 0.782 nan 8.230 nan 0.000 0.505 416 I N 1.531 121.720 120.570 -0.634 0.000 2.264 416 I HA -0.275 3.897 4.170 0.002 0.000 0.248 416 I C 2.421 177.993 176.117 -0.909 0.000 1.111 416 I CA 1.549 61.989 61.300 -1.433 0.000 1.382 416 I CB -0.079 37.281 38.000 -1.068 0.000 1.060 416 I HN 0.802 nan 8.210 nan 0.000 0.418 417 T N -0.070 114.193 114.554 -0.485 0.000 3.007 417 T HA -0.115 4.236 4.350 0.002 0.000 0.270 417 T C 1.346 175.949 174.700 -0.163 0.000 1.107 417 T CA 1.136 63.068 62.100 -0.279 0.000 1.118 417 T CB -0.155 68.585 68.868 -0.212 0.000 0.889 417 T HN 0.432 nan 8.240 nan 0.000 0.506 418 E N -0.579 119.546 120.200 -0.125 0.000 2.474 418 E HA 0.040 4.392 4.350 0.002 0.000 0.195 418 E C -0.477 176.241 176.600 0.196 0.000 1.039 418 E CA -0.454 55.967 56.400 0.036 0.000 0.881 418 E CB 0.251 29.998 29.700 0.077 0.000 0.970 418 E HN 0.445 nan 8.360 nan 0.000 0.486 419 W N 4.001 125.298 121.300 -0.006 0.000 2.692 419 W HA 0.039 4.700 4.660 0.002 0.000 0.339 419 W C 1.063 177.587 176.519 0.009 0.000 1.415 419 W CA -0.278 57.071 57.345 0.008 0.000 1.389 419 W CB -0.476 28.988 29.460 0.007 0.000 1.492 419 W HN 0.062 nan 8.180 nan 0.000 0.545 420 R N 1.542 122.172 120.500 0.218 0.000 2.912 420 R HA 0.577 4.918 4.340 0.002 0.000 0.262 420 R C -0.774 175.571 176.300 0.074 0.000 1.057 420 R CA -0.858 55.312 56.100 0.117 0.000 0.981 420 R CB 1.516 31.862 30.300 0.077 0.000 1.201 420 R HN 0.147 nan 8.270 nan 0.000 0.484 421 D N -0.241 120.187 120.400 0.045 0.000 2.451 421 D HA 0.001 4.642 4.640 0.002 0.000 0.259 421 D C 1.019 177.311 176.300 -0.012 0.000 1.201 421 D CA -0.329 53.687 54.000 0.025 0.000 1.028 421 D CB 1.049 41.860 40.800 0.019 0.000 1.095 421 D HN 0.604 nan 8.370 nan 0.000 0.539 422 E N 0.093 120.272 120.200 -0.035 0.000 2.204 422 E HA -0.164 4.187 4.350 0.002 0.000 0.194 422 E C 0.198 176.696 176.600 -0.169 0.000 0.989 422 E CA 0.778 57.056 56.400 -0.204 0.000 0.824 422 E CB -0.148 29.385 29.700 -0.278 0.000 0.756 422 E HN 0.267 nan 8.360 nan 0.000 0.477 423 N N 0.663 119.317 118.700 -0.077 0.000 2.276 423 N HA 0.092 4.833 4.740 0.002 0.000 0.212 423 N C 0.759 176.250 175.510 -0.032 0.000 1.127 423 N CA 0.720 53.739 53.050 -0.053 0.000 0.834 423 N CB 0.996 39.468 38.487 -0.026 0.000 1.014 423 N HN 0.424 nan 8.380 nan 0.000 0.491 424 G N 0.905 109.686 108.800 -0.030 0.000 2.166 424 G HA2 -0.302 3.659 3.960 0.002 0.000 0.260 424 G HA3 -0.302 3.659 3.960 0.002 0.000 0.260 424 G C 0.281 175.188 174.900 0.011 0.000 0.986 424 G CA -0.014 45.082 45.100 -0.007 0.000 0.683 424 G HN 0.312 nan 8.290 nan 0.000 0.527 425 N N -0.735 117.974 118.700 0.014 0.000 2.326 425 N HA 0.527 5.268 4.740 0.002 0.000 0.239 425 N C 0.363 175.900 175.510 0.045 0.000 1.301 425 N CA 0.440 53.505 53.050 0.025 0.000 0.909 425 N CB 1.414 39.914 38.487 0.022 0.000 1.156 425 N HN 0.215 nan 8.380 nan 0.000 0.462 426 V N -0.347 119.595 119.914 0.048 0.000 3.165 426 V HA 0.275 4.396 4.120 0.002 0.000 0.309 426 V C -0.379 175.755 176.094 0.066 0.000 1.267 426 V CA -0.796 61.543 62.300 0.066 0.000 1.067 426 V CB 2.447 34.300 31.823 0.049 0.000 1.082 426 V HN 0.532 nan 8.190 nan 0.000 0.451 427 E N 0.348 120.595 120.200 0.078 0.000 2.248 427 E HA 0.502 4.853 4.350 0.002 0.000 0.272 427 E C -0.563 176.060 176.600 0.038 0.000 1.008 427 E CA -0.505 55.938 56.400 0.071 0.000 0.856 427 E CB 2.000 31.762 29.700 0.103 0.000 1.120 427 E HN 0.515 nan 8.360 nan 0.000 0.397 439 M N 3.334 122.868 119.600 -0.110 0.000 2.105 439 M HA 0.497 4.978 4.480 0.002 0.000 0.350 439 M C -0.367 175.907 176.300 -0.043 0.000 1.308 439 M CA -0.554 54.705 55.300 -0.068 0.000 1.108 439 M CB 0.286 32.875 32.600 -0.017 0.000 1.622 439 M HN 0.044 nan 8.290 nan 0.000 0.468 440 R N 5.745 126.208 120.500 -0.061 0.000 2.196 440 R HA 0.540 4.881 4.340 0.002 0.000 0.340 440 R C -1.324 175.110 176.300 0.223 0.000 1.043 440 R CA -0.255 55.854 56.100 0.015 0.000 0.883 440 R CB 0.330 30.543 30.300 -0.145 0.000 1.078 440 R HN 0.715 nan 8.270 nan 0.000 0.462 441 L N 2.219 123.552 121.223 0.184 0.000 2.385 441 L HA 0.615 4.957 4.340 0.002 0.000 0.273 441 L C 0.403 177.391 176.870 0.196 0.000 0.990 441 L CA -0.369 54.596 54.840 0.209 0.000 0.821 441 L CB 2.237 44.373 42.059 0.128 0.000 1.279 441 L HN 0.890 nan 8.230 nan 0.000 0.412 442 G N 1.991 110.917 108.800 0.210 0.000 2.566 442 G HA2 0.130 4.091 3.960 0.002 0.000 0.599 442 G HA3 0.130 4.091 3.960 0.002 0.000 0.599 442 G C -0.633 174.381 174.900 0.190 0.000 1.292 442 G CA -0.454 44.739 45.100 0.154 0.000 0.922 442 G HN 0.923 nan 8.290 nan 0.000 0.514 443 A N -0.120 122.777 122.820 0.128 0.000 2.488 443 A HA 0.633 4.954 4.320 0.002 0.000 0.249 443 A C 0.500 178.167 177.584 0.139 0.000 1.083 443 A CA 1.542 53.643 52.037 0.108 0.000 0.768 443 A CB 0.747 19.793 19.000 0.076 0.000 1.017 443 A HN 1.351 nan 8.150 nan 0.000 0.496 444 Q N 1.800 121.685 119.800 0.141 0.000 2.284 444 Q HA 0.294 4.635 4.340 0.002 0.000 0.269 444 Q C -0.818 175.239 176.000 0.095 0.000 1.026 444 Q CA -0.527 55.378 55.803 0.169 0.000 0.831 444 Q CB 1.389 30.322 28.738 0.324 0.000 1.322 444 Q HN 0.887 nan 8.270 nan 0.000 0.419 445 Q N 1.225 121.065 119.800 0.066 0.000 2.395 445 Q HA 0.279 4.620 4.340 0.002 0.000 0.271 445 Q C -1.210 174.815 176.000 0.042 0.000 1.026 445 Q CA 0.291 56.110 55.803 0.027 0.000 0.900 445 Q CB 0.888 29.641 28.738 0.026 0.000 1.266 445 Q HN 0.665 nan 8.270 nan 0.000 0.430 446 C N 3.382 122.677 119.300 -0.008 0.000 2.811 446 C HA 0.415 4.876 4.460 0.002 0.000 0.352 446 C C -1.627 173.346 174.990 -0.029 0.000 1.098 446 C CA -0.691 58.334 59.018 0.012 0.000 1.295 446 C CB 1.371 29.143 27.740 0.053 0.000 1.758 446 C HN 0.896 nan 8.230 nan 0.000 0.488 447 Q N 4.720 124.522 119.800 0.002 0.000 2.296 447 Q HA 0.661 5.002 4.340 0.002 0.000 0.257 447 Q C -0.604 175.391 176.000 -0.010 0.000 0.942 447 Q CA 0.084 55.883 55.803 -0.006 0.000 0.939 447 Q CB 1.129 29.874 28.738 0.011 0.000 1.198 447 Q HN 0.734 nan 8.270 nan 0.000 0.429 448 L N 2.005 123.212 121.223 -0.027 0.000 2.334 448 L HA 0.418 4.759 4.340 0.002 0.000 0.277 448 L C -0.257 176.611 176.870 -0.004 0.000 1.075 448 L CA -1.275 53.552 54.840 -0.022 0.000 0.804 448 L CB 1.020 43.057 42.059 -0.037 0.000 1.174 448 L HN 0.360 nan 8.230 nan 0.000 0.438 449 V N 2.056 121.970 119.914 -0.000 0.000 2.446 449 V HA -0.018 4.103 4.120 0.002 0.000 0.276 449 V C 0.179 176.275 176.094 0.005 0.000 1.030 449 V CA -0.328 61.972 62.300 0.000 0.000 1.033 449 V CB 0.501 32.320 31.823 -0.006 0.000 0.993 449 V HN 0.632 nan 8.190 nan 0.000 0.477 450 D N 3.878 124.282 120.400 0.006 0.000 2.571 450 D HA 0.028 4.669 4.640 0.002 0.000 0.231 450 D C 0.729 177.034 176.300 0.008 0.000 1.133 450 D CA 1.035 55.041 54.000 0.010 0.000 0.862 450 D CB 0.269 41.075 40.800 0.009 0.000 1.179 450 D HN 0.813 nan 8.370 nan 0.000 0.474 451 D N -0.692 119.716 120.400 0.013 0.000 3.070 451 D HA -0.163 4.478 4.640 0.002 0.000 0.210 451 D C -0.451 175.852 176.300 0.005 0.000 1.103 451 D CA 1.334 55.340 54.000 0.010 0.000 0.980 451 D CB -0.929 39.874 40.800 0.005 0.000 1.100 451 D HN 0.360 nan 8.370 nan 0.000 0.423 452 S N -0.787 114.918 115.700 0.008 0.000 2.672 452 S HA 0.522 4.993 4.470 0.002 0.000 0.276 452 S C 1.183 175.789 174.600 0.010 0.000 1.207 452 S CA -0.949 57.249 58.200 -0.003 0.000 1.002 452 S CB 2.052 65.248 63.200 -0.007 0.000 0.998 452 S HN 0.099 nan 8.310 nan 0.000 0.542 453 L N 2.268 123.479 121.223 -0.020 0.000 1.989 453 L HA -0.101 4.240 4.340 0.002 0.000 0.211 453 L C 2.477 179.380 176.870 0.055 0.000 1.071 453 L CA 2.523 57.352 54.840 -0.018 0.000 0.749 453 L CB -1.354 40.616 42.059 -0.149 0.000 0.890 453 L HN 0.840 nan 8.230 nan 0.000 0.431 454 V N -1.712 118.246 119.914 0.075 0.000 2.490 454 V HA -0.216 3.905 4.120 0.002 0.000 0.250 454 V C 2.673 178.931 176.094 0.273 0.000 1.061 454 V CA 1.817 64.262 62.300 0.243 0.000 1.064 454 V CB -1.236 30.756 31.823 0.282 0.000 0.670 454 V HN 0.563 nan 8.190 nan 0.000 0.461 455 R N 0.714 121.297 120.500 0.138 0.000 2.148 455 R HA -0.092 4.249 4.340 0.002 0.000 0.227 455 R C 2.263 178.637 176.300 0.124 0.000 1.103 455 R CA 2.103 58.270 56.100 0.112 0.000 0.983 455 R CB -0.818 29.516 30.300 0.055 0.000 0.874 455 R HN 0.767 nan 8.270 nan 0.000 0.451 456 Q N -0.328 119.540 119.800 0.113 0.000 2.008 456 Q HA 0.001 4.343 4.340 0.002 0.000 0.196 456 Q C 2.026 178.093 176.000 0.111 0.000 0.973 456 Q CA 1.241 57.102 55.803 0.097 0.000 0.826 456 Q CB -0.060 28.727 28.738 0.082 0.000 0.894 456 Q HN 0.364 nan 8.270 nan 0.000 0.439 457 L N -0.163 121.140 121.223 0.135 0.000 1.990 457 L HA -0.258 4.083 4.340 0.002 0.000 0.213 457 L C 2.311 179.194 176.870 0.022 0.000 1.072 457 L CA 1.685 56.579 54.840 0.091 0.000 0.755 457 L CB -0.724 41.403 42.059 0.112 0.000 0.889 457 L HN 0.369 nan 8.230 nan 0.000 0.432 458 Y N -0.589 119.743 120.300 0.055 0.000 2.439 458 Y HA -0.139 4.412 4.550 0.002 0.000 0.292 458 Y C 1.339 177.244 175.900 0.007 0.000 1.130 458 Y CA 0.760 58.871 58.100 0.019 0.000 1.254 458 Y CB -0.330 38.139 38.460 0.015 0.000 1.000 458 Y HN 0.330 nan 8.280 nan 0.000 0.554 459 N N -0.284 118.509 118.700 0.155 0.000 2.727 459 N HA -0.177 4.564 4.740 0.002 0.000 0.249 459 N C -1.192 174.368 175.510 0.084 0.000 1.048 459 N CA 0.748 53.853 53.050 0.092 0.000 0.714 459 N CB -0.922 37.597 38.487 0.054 0.000 0.959 459 N HN 0.388 nan 8.380 nan 0.000 0.544 460 A N -1.367 121.511 122.820 0.096 0.000 2.594 460 A HA 0.608 4.929 4.320 0.002 0.000 0.296 460 A C -2.214 175.392 177.584 0.037 0.000 1.056 460 A CA -0.690 51.383 52.037 0.059 0.000 0.693 460 A CB 1.107 20.139 19.000 0.055 0.000 1.278 460 A HN -0.004 nan 8.150 nan 0.000 0.408 461 P HA 0.055 nan 4.420 nan 0.000 0.218 461 P C 0.646 177.934 177.300 -0.020 0.000 1.152 461 P CA 1.365 64.468 63.100 0.004 0.000 0.826 461 P CB 0.173 31.877 31.700 0.006 0.000 0.790 462 T N 1.413 115.953 114.554 -0.024 0.000 2.885 462 T HA 0.648 4.999 4.350 0.002 0.000 0.285 462 T C 0.086 174.741 174.700 -0.076 0.000 1.019 462 T CA -0.476 61.597 62.100 -0.046 0.000 1.010 462 T CB 1.139 69.994 68.868 -0.022 0.000 1.022 462 T HN -0.023 nan 8.240 nan 0.000 0.466 463 I N -1.166 119.324 120.570 -0.134 0.000 3.191 463 I HA 0.888 5.059 4.170 0.002 0.000 0.313 463 I C -1.653 174.371 176.117 -0.156 0.000 1.193 463 I CA -1.340 59.856 61.300 -0.174 0.000 0.968 463 I CB 2.223 39.977 38.000 -0.410 0.000 1.262 463 I HN 0.288 nan 8.210 nan 0.000 0.456 464 V N 2.690 122.523 119.914 -0.136 0.000 2.443 464 V HA 0.569 4.691 4.120 0.002 0.000 0.293 464 V C -0.379 175.612 176.094 -0.172 0.000 1.021 464 V CA -0.363 61.870 62.300 -0.110 0.000 0.848 464 V CB 1.285 33.089 31.823 -0.031 0.000 0.998 464 V HN 0.746 nan 8.190 nan 0.000 0.424 465 E N 3.189 123.224 120.200 -0.275 0.000 2.378 465 E HA 0.612 4.963 4.350 0.002 0.000 0.265 465 E C -0.921 175.574 176.600 -0.176 0.000 0.932 465 E CA -1.087 55.094 56.400 -0.366 0.000 0.795 465 E CB 2.874 31.921 29.700 -1.087 0.000 1.296 465 E HN 0.487 nan 8.360 nan 0.000 0.438 466 R N 0.803 121.270 120.500 -0.056 0.000 2.346 466 R HA 0.403 4.744 4.340 0.002 0.000 0.311 466 R C -0.117 176.253 176.300 0.116 0.000 0.983 466 R CA -0.523 55.627 56.100 0.083 0.000 0.880 466 R CB 1.041 31.450 30.300 0.181 0.000 1.100 466 R HN 0.389 nan 8.270 nan 0.000 0.453 467 H N 1.593 120.854 119.070 0.319 0.000 2.567 467 H HA 0.398 4.955 4.556 0.002 0.000 0.345 467 H C -0.335 175.227 175.328 0.390 0.000 1.169 467 H CA -0.768 55.518 56.048 0.397 0.000 1.227 467 H CB 2.333 32.334 29.762 0.399 0.000 1.607 467 H HN 0.340 nan 8.280 nan 0.000 0.534 468 R N 1.548 122.434 120.500 0.644 0.000 2.994 468 R HA 0.161 4.502 4.340 0.002 0.000 0.219 468 R C -1.804 174.893 176.300 0.662 0.000 1.645 468 R CA -0.336 56.072 56.100 0.514 0.000 1.362 468 R CB -0.038 30.473 30.300 0.353 0.000 1.572 468 R HN 1.012 nan 8.270 nan 0.000 0.659 469 H N -2.069 117.227 119.070 0.376 0.000 3.003 469 H HA 0.472 5.029 4.556 0.002 0.000 0.327 469 H C -0.613 174.850 175.328 0.226 0.000 1.353 469 H CA -1.153 55.119 56.048 0.374 0.000 1.142 469 H CB 1.580 31.564 29.762 0.371 0.000 1.864 469 H HN 0.119 nan 8.280 nan 0.000 0.529 470 R N -0.076 120.470 120.500 0.077 0.000 2.215 470 R HA 0.230 4.571 4.340 0.002 0.000 0.190 470 R C -0.464 175.719 176.300 -0.196 0.000 0.968 470 R CA -0.138 55.870 56.100 -0.152 0.000 1.122 470 R CB 0.496 30.732 30.300 -0.107 0.000 1.151 470 R HN 0.490 nan 8.270 nan 0.000 0.582 471 Y N 2.520 122.875 120.300 0.091 0.000 2.480 471 Y HA 0.106 4.657 4.550 0.002 0.000 0.341 471 Y C 0.275 176.316 175.900 0.235 0.000 1.031 471 Y CA 0.022 58.207 58.100 0.142 0.000 1.295 471 Y CB 0.503 39.041 38.460 0.131 0.000 1.162 471 Y HN -0.075 nan 8.280 nan 0.000 0.523 472 E N 1.770 122.174 120.200 0.339 0.000 2.239 472 E HA 0.354 4.705 4.350 0.002 0.000 0.261 472 E C -0.654 176.176 176.600 0.383 0.000 1.016 472 E CA -1.018 55.621 56.400 0.399 0.000 0.882 472 E CB 2.058 32.010 29.700 0.419 0.000 1.190 472 E HN 0.226 nan 8.360 nan 0.000 0.415 473 V N 2.530 122.593 119.914 0.249 0.000 2.572 473 V HA -0.050 4.072 4.120 0.002 0.000 0.291 473 V C 0.647 176.565 176.094 -0.294 0.000 1.039 473 V CA -0.282 62.035 62.300 0.027 0.000 1.055 473 V CB 0.274 32.092 31.823 -0.008 0.000 0.969 473 V HN 0.478 nan 8.190 nan 0.000 0.482 474 N N 5.117 123.500 118.700 -0.528 0.000 2.400 474 N HA 0.039 4.780 4.740 0.002 0.000 0.267 474 N C 1.016 175.893 175.510 -1.055 0.000 1.208 474 N CA 0.137 52.434 53.050 -1.255 0.000 0.951 474 N CB 0.270 38.368 38.487 -0.649 0.000 1.227 474 N HN 0.530 nan 8.380 nan 0.000 0.488 475 N N 3.416 121.209 118.700 -1.511 0.000 2.348 475 N HA -0.121 4.620 4.740 0.002 0.000 0.185 475 N C 1.411 176.709 175.510 -0.354 0.000 1.019 475 N CA 0.875 53.535 53.050 -0.650 0.000 0.880 475 N CB -0.017 38.256 38.487 -0.356 0.000 0.965 475 N HN 0.643 nan 8.380 nan 0.000 0.437 476 M N -0.404 118.970 119.600 -0.376 0.000 2.279 476 M HA -0.062 4.419 4.480 0.002 0.000 0.264 476 M C 0.790 177.025 176.300 -0.107 0.000 1.062 476 M CA 1.153 56.369 55.300 -0.140 0.000 1.099 476 M CB 0.052 32.625 32.600 -0.046 0.000 1.394 476 M HN 0.034 nan 8.290 nan 0.000 0.426 477 L N -0.816 120.313 121.223 -0.156 0.000 2.857 477 L HA 0.067 4.409 4.340 0.002 0.000 0.249 477 L C 1.452 178.264 176.870 -0.096 0.000 1.172 477 L CA -0.464 54.330 54.840 -0.077 0.000 0.980 477 L CB 0.185 42.227 42.059 -0.029 0.000 1.299 477 L HN 0.154 nan 8.230 nan 0.000 0.535 478 L N 0.389 121.536 121.223 -0.127 0.000 1.937 478 L HA -0.162 4.179 4.340 0.002 0.000 0.213 478 L C 2.444 179.273 176.870 -0.069 0.000 1.077 478 L CA 1.889 56.663 54.840 -0.111 0.000 0.758 478 L CB -0.468 41.513 42.059 -0.129 0.000 0.888 478 L HN 0.161 nan 8.230 nan 0.000 0.433 479 K N -0.752 119.616 120.400 -0.054 0.000 2.127 479 K HA -0.311 4.010 4.320 0.002 0.000 0.208 479 K C 2.091 178.673 176.600 -0.030 0.000 1.047 479 K CA 2.005 58.271 56.287 -0.035 0.000 0.927 479 K CB -0.381 32.104 32.500 -0.024 0.000 0.716 479 K HN 0.508 nan 8.250 nan 0.000 0.450 480 Q N 0.676 120.455 119.800 -0.035 0.000 2.096 480 Q HA -0.181 4.160 4.340 0.002 0.000 0.208 480 Q C 2.102 178.078 176.000 -0.040 0.000 0.993 480 Q CA 1.650 57.430 55.803 -0.039 0.000 0.862 480 Q CB -0.007 28.703 28.738 -0.047 0.000 0.915 480 Q HN 0.376 nan 8.270 nan 0.000 0.416 481 I N -0.402 120.147 120.570 -0.036 0.000 2.406 481 I HA -0.146 4.025 4.170 0.002 0.000 0.249 481 I C 1.880 178.034 176.117 0.062 0.000 1.122 481 I CA 0.819 62.131 61.300 0.020 0.000 1.431 481 I CB -0.793 37.214 38.000 0.011 0.000 1.087 481 I HN 0.256 nan 8.210 nan 0.000 0.424 482 E N 1.970 122.166 120.200 -0.006 0.000 2.013 482 E HA -0.254 4.097 4.350 0.002 0.000 0.202 482 E C 1.581 178.194 176.600 0.022 0.000 1.018 482 E CA 1.859 58.249 56.400 -0.016 0.000 0.834 482 E CB -0.259 29.422 29.700 -0.032 0.000 0.770 482 E HN 0.471 nan 8.360 nan 0.000 0.459 483 D N 0.303 120.708 120.400 0.008 0.000 2.362 483 D HA -0.155 4.486 4.640 0.002 0.000 0.215 483 D C 1.400 177.712 176.300 0.020 0.000 0.978 483 D CA 0.967 54.971 54.000 0.007 0.000 0.921 483 D CB -0.214 40.583 40.800 -0.006 0.000 0.895 483 D HN 0.189 nan 8.370 nan 0.000 0.494 484 A N -0.423 122.432 122.820 0.058 0.000 2.238 484 A HA 0.415 4.736 4.320 0.002 0.000 0.208 484 A C 1.933 179.613 177.584 0.159 0.000 1.177 484 A CA 1.176 53.242 52.037 0.049 0.000 0.804 484 A CB 0.062 19.057 19.000 -0.008 0.000 0.823 484 A HN 0.304 nan 8.150 nan 0.000 0.482 485 G N -1.327 107.575 108.800 0.170 0.000 2.436 485 G HA2 -0.159 3.802 3.960 0.002 0.000 0.204 485 G HA3 -0.159 3.802 3.960 0.002 0.000 0.204 485 G C 0.225 175.149 174.900 0.039 0.000 1.026 485 G CA -0.057 45.132 45.100 0.148 0.000 0.658 485 G HN 0.921 nan 8.290 nan 0.000 0.499 486 L N 2.472 123.645 121.223 -0.083 0.000 2.554 486 L HA 0.509 4.850 4.340 0.002 0.000 0.293 486 L C 0.868 177.593 176.870 -0.242 0.000 1.252 486 L CA 0.747 55.282 54.840 -0.508 0.000 0.862 486 L CB 0.442 41.989 42.059 -0.854 0.000 1.113 486 L HN 0.617 nan 8.230 nan 0.000 0.510 487 R N 4.006 124.364 120.500 -0.237 0.000 2.621 487 R HA 0.497 4.839 4.340 0.002 0.000 0.292 487 R C -1.911 174.317 176.300 -0.121 0.000 0.969 487 R CA -0.835 55.182 56.100 -0.140 0.000 0.887 487 R CB 1.539 31.778 30.300 -0.102 0.000 1.180 487 R HN 0.488 nan 8.270 nan 0.000 0.450 488 V N 4.265 124.128 119.914 -0.085 0.000 2.389 488 V HA 0.221 4.342 4.120 0.002 0.000 0.264 488 V C 1.091 177.158 176.094 -0.046 0.000 1.049 488 V CA 0.478 62.740 62.300 -0.064 0.000 0.932 488 V CB 0.824 32.619 31.823 -0.046 0.000 1.011 488 V HN 0.991 nan 8.190 nan 0.000 0.475 489 A N 4.392 127.185 122.820 -0.045 0.000 2.044 489 A HA 0.604 4.926 4.320 0.002 0.000 0.213 489 A C 1.071 178.650 177.584 -0.008 0.000 1.169 489 A CA 0.828 52.848 52.037 -0.030 0.000 0.724 489 A CB 0.161 19.137 19.000 -0.040 0.000 0.840 489 A HN 0.980 nan 8.150 nan 0.000 0.463 490 G N -1.010 107.791 108.800 0.002 0.000 2.742 490 G HA2 0.578 4.539 3.960 0.002 0.000 0.296 490 G HA3 0.578 4.539 3.960 0.002 0.000 0.296 490 G C -1.088 173.840 174.900 0.047 0.000 1.436 490 G CA -0.660 44.455 45.100 0.025 0.000 0.928 490 G HN 0.239 nan 8.290 nan 0.000 0.520 491 R N -0.351 120.182 120.500 0.055 0.000 2.888 491 R HA 0.786 5.128 4.340 0.002 0.000 0.264 491 R C -1.002 175.351 176.300 0.089 0.000 1.045 491 R CA -0.854 55.288 56.100 0.072 0.000 0.962 491 R CB 2.391 32.722 30.300 0.051 0.000 1.210 491 R HN 0.469 nan 8.270 nan 0.000 0.479 492 S N 0.089 115.849 115.700 0.100 0.000 2.718 492 S HA 0.378 4.849 4.470 0.002 0.000 0.294 492 S C -0.072 174.571 174.600 0.073 0.000 1.157 492 S CA -0.506 57.753 58.200 0.098 0.000 1.121 492 S CB 0.902 64.180 63.200 0.131 0.000 1.015 492 S HN 0.796 nan 8.310 nan 0.000 0.479 493 G N 3.017 111.850 108.800 0.055 0.000 3.076 493 G HA2 0.209 4.170 3.960 0.002 0.000 0.248 493 G HA3 0.209 4.170 3.960 0.002 0.000 0.248 493 G C 0.631 175.555 174.900 0.040 0.000 1.258 493 G CA 0.940 46.066 45.100 0.043 0.000 0.895 493 G HN 1.080 nan 8.290 nan 0.000 0.618 494 D N -2.108 118.311 120.400 0.032 0.000 2.310 494 D HA -0.181 4.460 4.640 0.002 0.000 0.244 494 D C 0.411 176.727 176.300 0.025 0.000 0.935 494 D CA 1.090 55.103 54.000 0.021 0.000 1.638 494 D CB -1.277 39.529 40.800 0.011 0.000 1.379 494 D HN 0.508 nan 8.370 nan 0.000 0.688 495 D N 0.096 120.523 120.400 0.044 0.000 2.583 495 D HA 0.059 4.700 4.640 0.002 0.000 0.282 495 D C -0.425 175.941 176.300 0.111 0.000 1.485 495 D CA -0.029 54.013 54.000 0.070 0.000 0.834 495 D CB 0.315 41.142 40.800 0.045 0.000 1.258 495 D HN 0.144 nan 8.370 nan 0.000 0.470 496 Q N 0.749 120.598 119.800 0.081 0.000 2.391 496 Q HA -0.178 4.163 4.340 0.002 0.000 0.366 496 Q C -0.808 175.263 176.000 0.118 0.000 1.305 496 Q CA 0.599 56.452 55.803 0.083 0.000 1.123 496 Q CB -1.320 27.458 28.738 0.067 0.000 1.259 496 Q HN 0.490 nan 8.270 nan 0.000 0.307 497 L N 0.506 121.805 121.223 0.127 0.000 2.350 497 L HA 0.396 4.737 4.340 0.002 0.000 0.275 497 L C 0.539 177.490 176.870 0.135 0.000 1.099 497 L CA -0.887 54.055 54.840 0.170 0.000 0.808 497 L CB 1.118 43.284 42.059 0.178 0.000 1.149 497 L HN 0.086 nan 8.230 nan 0.000 0.442 498 V N 3.417 123.403 119.914 0.121 0.000 2.521 498 V HA 0.029 4.150 4.120 0.002 0.000 0.286 498 V C 0.789 176.937 176.094 0.089 0.000 1.034 498 V CA 0.213 62.557 62.300 0.074 0.000 1.045 498 V CB 0.832 32.669 31.823 0.024 0.000 0.974 498 V HN 0.816 nan 8.190 nan 0.000 0.480 499 E N 4.481 124.728 120.200 0.077 0.000 2.290 499 E HA 0.310 4.661 4.350 0.002 0.000 0.199 499 E C -0.036 176.515 176.600 -0.082 0.000 0.912 499 E CA 0.517 56.962 56.400 0.076 0.000 0.924 499 E CB 1.043 30.893 29.700 0.250 0.000 0.901 499 E HN 0.594 nan 8.360 nan 0.000 0.487 500 I N 2.107 122.650 120.570 -0.044 0.000 2.582 500 I HA 0.352 4.523 4.170 0.002 0.000 0.292 500 I C -0.326 175.743 176.117 -0.080 0.000 1.066 500 I CA -0.948 60.293 61.300 -0.099 0.000 1.053 500 I CB 2.386 40.366 38.000 -0.033 0.000 1.241 500 I HN -0.078 nan 8.210 nan 0.000 0.421 501 I N 1.493 122.003 120.570 -0.101 0.000 2.785 501 I HA 0.777 4.948 4.170 0.002 0.000 0.302 501 I C -1.217 174.850 176.117 -0.084 0.000 1.069 501 I CA -0.507 60.735 61.300 -0.097 0.000 1.045 501 I CB 2.418 40.354 38.000 -0.108 0.000 1.236 501 I HN 0.559 nan 8.210 nan 0.000 0.429 502 E N 3.122 123.258 120.200 -0.106 0.000 2.331 502 E HA 0.471 4.822 4.350 0.002 0.000 0.275 502 E C -1.595 174.901 176.600 -0.174 0.000 0.895 502 E CA -0.925 55.425 56.400 -0.085 0.000 0.753 502 E CB 3.265 32.893 29.700 -0.121 0.000 1.216 502 E HN 0.426 nan 8.360 nan 0.000 0.434 503 V N 4.394 124.191 119.914 -0.196 0.000 2.334 503 V HA 0.127 4.248 4.120 0.002 0.000 0.267 503 V C -1.267 174.733 176.094 -0.156 0.000 1.040 503 V CA -1.414 60.669 62.300 -0.361 0.000 0.866 503 V CB 0.983 32.336 31.823 -0.784 0.000 1.019 503 V HN 0.681 nan 8.190 nan 0.000 0.468 504 P HA -0.189 nan 4.420 nan 0.000 0.216 504 P C 0.586 177.887 177.300 0.003 0.000 1.157 504 P CA 1.418 64.491 63.100 -0.046 0.000 0.880 504 P CB 0.218 31.895 31.700 -0.039 0.000 0.791 505 N N -0.294 118.415 118.700 0.015 0.000 2.920 505 N HA 0.048 4.790 4.740 0.002 0.000 0.310 505 N C -0.180 175.377 175.510 0.079 0.000 1.384 505 N CA -0.056 53.017 53.050 0.037 0.000 1.083 505 N CB 0.016 38.515 38.487 0.020 0.000 1.389 505 N HN 0.285 nan 8.380 nan 0.000 0.521 506 H N 0.206 119.283 119.070 0.011 0.000 2.928 506 H HA 0.286 4.843 4.556 0.002 0.000 0.371 506 H C -1.811 173.585 175.328 0.113 0.000 1.186 506 H CA -1.326 54.763 56.048 0.069 0.000 1.134 506 H CB 2.578 32.397 29.762 0.094 0.000 1.824 506 H HN -0.016 nan 8.280 nan 0.000 0.554 507 P HA -0.043 nan 4.420 nan 0.000 0.216 507 P C -0.372 177.224 177.300 0.493 0.000 1.153 507 P CA 0.981 64.265 63.100 0.306 0.000 0.844 507 P CB 0.770 32.618 31.700 0.247 0.000 0.787 508 W N -0.279 121.330 121.300 0.515 0.000 2.783 508 W HA 0.439 5.100 4.660 0.002 0.000 0.304 508 W C -2.010 174.633 176.519 0.206 0.000 1.056 508 W CA -0.466 57.055 57.345 0.293 0.000 1.175 508 W CB 0.634 30.210 29.460 0.195 0.000 1.029 508 W HN -0.302 nan 8.180 nan 0.000 0.331 509 F N 6.480 126.254 119.950 -0.293 0.000 2.771 509 F HA 0.660 5.189 4.527 0.002 0.000 0.365 509 F C -1.256 174.292 175.800 -0.419 0.000 1.169 509 F CA -0.704 57.091 58.000 -0.341 0.000 1.093 509 F CB 0.627 39.303 39.000 -0.540 0.000 1.363 509 F HN -0.132 nan 8.300 nan 0.000 0.496 510 V N 3.675 123.276 119.914 -0.522 0.000 2.914 510 V HA 0.966 5.088 4.120 0.002 0.000 0.314 510 V C -0.701 175.200 176.094 -0.321 0.000 1.084 510 V CA -0.840 61.219 62.300 -0.402 0.000 0.963 510 V CB 1.810 33.284 31.823 -0.583 0.000 1.025 510 V HN 0.803 nan 8.190 nan 0.000 0.432 511 A N 1.841 124.528 122.820 -0.222 0.000 2.517 511 A HA 0.860 5.181 4.320 0.002 0.000 0.297 511 A C -0.733 176.671 177.584 -0.301 0.000 1.050 511 A CA -0.373 51.519 52.037 -0.241 0.000 0.694 511 A CB 1.447 20.380 19.000 -0.111 0.000 1.277 511 A HN 1.605 nan 8.150 nan 0.000 0.400 512 C N 0.406 119.424 119.300 -0.470 0.000 2.994 512 C HA 0.714 5.175 4.460 0.002 0.000 0.304 512 C C 0.951 175.479 174.990 -0.770 0.000 1.273 512 C CA -0.571 57.985 59.018 -0.770 0.000 1.537 512 C CB 1.578 28.461 27.740 -1.429 0.000 2.001 512 C HN 0.894 nan 8.230 nan 0.000 0.471 513 Q N 0.336 119.695 119.800 -0.736 0.000 2.096 513 Q HA 0.066 4.407 4.340 0.002 0.000 0.197 513 Q C 0.839 176.493 176.000 -0.578 0.000 0.964 513 Q CA 1.408 56.906 55.803 -0.508 0.000 0.838 513 Q CB -0.133 28.451 28.738 -0.258 0.000 0.906 513 Q HN 0.861 nan 8.270 nan 0.000 0.444 514 F N -0.345 119.415 119.950 -0.317 0.000 2.408 514 F HA 0.186 4.714 4.527 0.002 0.000 0.303 514 F C 0.578 176.101 175.800 -0.461 0.000 1.268 514 F CA -0.432 57.319 58.000 -0.415 0.000 1.218 514 F CB -0.004 38.696 39.000 -0.500 0.000 1.283 514 F HN -0.057 nan 8.300 nan 0.000 0.545 515 H N 1.465 120.598 119.070 0.104 0.000 2.643 515 H HA 0.191 4.749 4.556 0.002 0.000 0.259 515 H C -1.881 173.412 175.328 -0.058 0.000 1.298 515 H CA -1.512 54.448 56.048 -0.147 0.000 1.301 515 H CB 0.713 30.135 29.762 -0.567 0.000 1.422 515 H HN 0.379 nan 8.280 nan 0.000 0.521 516 P HA -0.239 nan 4.420 nan 0.000 0.217 516 P C 1.607 178.881 177.300 -0.045 0.000 1.148 516 P CA 1.177 64.332 63.100 0.091 0.000 0.828 516 P CB 0.412 32.089 31.700 -0.038 0.000 0.783 517 E N 0.673 120.859 120.200 -0.024 0.000 2.171 517 E HA -0.212 4.139 4.350 0.002 0.000 0.197 517 E C 1.717 178.324 176.600 0.012 0.000 0.997 517 E CA 1.252 57.558 56.400 -0.158 0.000 0.810 517 E CB -1.630 27.943 29.700 -0.212 0.000 0.738 517 E HN 0.372 nan 8.360 nan 0.000 0.467 518 F N 2.018 122.054 119.950 0.142 0.000 2.771 518 F HA 0.020 4.549 4.527 0.003 0.000 0.299 518 F C 1.801 177.719 175.800 0.195 0.000 1.177 518 F CA 0.886 58.968 58.000 0.136 0.000 1.450 518 F CB 0.043 38.935 39.000 -0.180 0.000 1.114 518 F HN 0.133 nan 8.300 nan 0.000 0.587 519 T N -5.009 109.753 114.554 0.345 0.000 3.003 519 T HA 0.095 4.446 4.350 0.002 0.000 0.261 519 T C 0.614 175.522 174.700 0.347 0.000 1.003 519 T CA -0.190 62.115 62.100 0.342 0.000 0.917 519 T CB 0.050 69.120 68.868 0.337 0.000 1.084 519 T HN 0.020 nan 8.240 nan 0.000 0.522 520 S N 2.408 118.302 115.700 0.324 0.000 2.601 520 S HA 0.590 5.062 4.470 0.002 0.000 0.271 520 S C 0.058 174.797 174.600 0.232 0.000 1.305 520 S CA 0.027 58.408 58.200 0.302 0.000 1.022 520 S CB 0.600 63.914 63.200 0.190 0.000 0.940 520 S HN 0.788 nan 8.310 nan 0.000 0.525 521 T N 1.095 115.623 114.554 -0.043 0.000 2.868 521 T HA 0.566 4.917 4.350 0.002 0.000 0.306 521 T C -2.571 171.489 174.700 -1.065 0.000 1.224 521 T CA -1.366 60.481 62.100 -0.422 0.000 1.012 521 T CB 1.564 70.320 68.868 -0.186 0.000 1.221 521 T HN 0.355 nan 8.240 nan 0.000 0.499 522 P HA 0.019 nan 4.420 nan 0.000 0.217 522 P C 1.275 178.216 177.300 -0.599 0.000 1.151 522 P CA 0.813 63.371 63.100 -0.902 0.000 0.828 522 P CB 0.200 31.376 31.700 -0.873 0.000 0.788 523 R N -0.204 119.954 120.500 -0.570 0.000 2.073 523 R HA -0.030 4.311 4.340 0.002 0.000 0.229 523 R C 1.264 177.377 176.300 -0.311 0.000 1.120 523 R CA 1.365 57.172 56.100 -0.488 0.000 0.967 523 R CB -0.334 29.617 30.300 -0.582 0.000 0.862 523 R HN 0.216 nan 8.270 nan 0.000 0.436 524 D N -0.983 119.264 120.400 -0.256 0.000 2.407 524 D HA 0.161 4.802 4.640 0.002 0.000 0.208 524 D C 0.970 177.206 176.300 -0.107 0.000 1.083 524 D CA 0.689 54.594 54.000 -0.158 0.000 0.844 524 D CB 0.764 41.494 40.800 -0.117 0.000 0.967 524 D HN 0.279 nan 8.370 nan 0.000 0.506 525 G N 0.782 109.512 108.800 -0.116 0.000 2.601 525 G HA2 -0.264 3.697 3.960 0.002 0.000 0.261 525 G HA3 -0.264 3.697 3.960 0.002 0.000 0.261 525 G C -0.448 174.519 174.900 0.111 0.000 1.289 525 G CA -0.270 44.836 45.100 0.010 0.000 0.920 525 G HN 0.434 nan 8.290 nan 0.000 0.571 526 H N 0.679 119.796 119.070 0.077 0.000 3.083 526 H HA 0.367 4.924 4.556 0.002 0.000 0.339 526 H C -1.790 173.574 175.328 0.059 0.000 1.020 526 H CA -0.764 55.349 56.048 0.109 0.000 1.360 526 H CB 2.190 32.108 29.762 0.260 0.000 1.811 526 H HN 0.193 nan 8.280 nan 0.000 0.493 527 P HA -0.153 nan 4.420 nan 0.000 0.216 527 P C 1.886 179.176 177.300 -0.017 0.000 1.153 527 P CA 0.923 63.884 63.100 -0.231 0.000 0.858 527 P CB 0.605 31.930 31.700 -0.626 0.000 0.789 528 L N -2.629 118.694 121.223 0.167 0.000 2.027 528 L HA -0.151 4.190 4.340 0.002 0.000 0.206 528 L C 2.574 179.510 176.870 0.110 0.000 1.074 528 L CA 1.579 56.543 54.840 0.207 0.000 0.745 528 L CB -0.825 41.342 42.059 0.180 0.000 0.898 528 L HN -0.102 nan 8.230 nan 0.000 0.433 529 F N -0.182 119.869 119.950 0.168 0.000 2.186 529 F HA -0.161 4.367 4.527 0.002 0.000 0.299 529 F C 2.600 178.426 175.800 0.043 0.000 1.090 529 F CA 1.093 59.140 58.000 0.078 0.000 1.307 529 F CB -0.672 38.358 39.000 0.050 0.000 1.019 529 F HN 0.021 nan 8.300 nan 0.000 0.489 530 A N 0.416 123.371 122.820 0.225 0.000 1.883 530 A HA -0.113 4.208 4.320 0.002 0.000 0.217 530 A C 2.565 180.133 177.584 -0.027 0.000 1.186 530 A CA 1.955 54.043 52.037 0.084 0.000 0.624 530 A CB -1.613 17.424 19.000 0.062 0.000 0.822 530 A HN 0.402 nan 8.150 nan 0.000 0.444 531 G N -1.254 107.534 108.800 -0.020 0.000 2.480 531 G HA2 -0.266 3.695 3.960 0.002 0.000 0.216 531 G HA3 -0.266 3.695 3.960 0.002 0.000 0.216 531 G C 1.532 176.011 174.900 -0.700 0.000 1.200 531 G CA 1.115 46.137 45.100 -0.130 0.000 0.782 531 G HN 0.540 nan 8.290 nan 0.000 0.554 532 F N 1.087 120.343 119.950 -1.156 0.000 2.087 532 F HA -0.214 4.314 4.527 0.002 0.000 0.299 532 F C 2.708 178.052 175.800 -0.760 0.000 1.100 532 F CA 1.843 58.941 58.000 -1.504 0.000 1.226 532 F CB -0.092 38.322 39.000 -0.976 0.000 0.983 532 F HN 0.027 nan 8.300 nan 0.000 0.479 533 V N 0.758 120.394 119.914 -0.463 0.000 2.358 533 V HA -0.309 3.812 4.120 0.002 0.000 0.246 533 V C 2.381 178.274 176.094 -0.336 0.000 1.047 533 V CA 2.263 64.331 62.300 -0.387 0.000 1.035 533 V CB -0.809 30.935 31.823 -0.133 0.000 0.658 533 V HN 0.358 nan 8.190 nan 0.000 0.452 534 K N 0.632 120.864 120.400 -0.281 0.000 2.002 534 K HA -0.200 4.121 4.320 0.002 0.000 0.209 534 K C 2.237 178.708 176.600 -0.214 0.000 1.048 534 K CA 1.699 57.871 56.287 -0.192 0.000 0.930 534 K CB -0.431 31.989 32.500 -0.134 0.000 0.714 534 K HN 0.380 nan 8.250 nan 0.000 0.438 535 A N 1.223 123.832 122.820 -0.351 0.000 1.892 535 A HA -0.201 4.120 4.320 0.002 0.000 0.218 535 A C 2.396 179.868 177.584 -0.186 0.000 1.188 535 A CA 2.270 54.153 52.037 -0.257 0.000 0.631 535 A CB -1.092 17.640 19.000 -0.446 0.000 0.822 535 A HN 0.556 nan 8.150 nan 0.000 0.447 536 A N -1.101 121.491 122.820 -0.379 0.000 1.940 536 A HA -0.139 4.182 4.320 0.002 0.000 0.219 536 A C 2.474 179.998 177.584 -0.101 0.000 1.176 536 A CA 2.313 54.160 52.037 -0.316 0.000 0.631 536 A CB -0.957 17.739 19.000 -0.508 0.000 0.814 536 A HN 0.542 nan 8.150 nan 0.000 0.446 537 S N -0.727 114.902 115.700 -0.117 0.000 2.345 537 S HA -0.183 4.288 4.470 0.002 0.000 0.220 537 S C 1.927 176.526 174.600 -0.002 0.000 1.031 537 S CA 1.595 59.763 58.200 -0.053 0.000 0.996 537 S CB -0.367 62.791 63.200 -0.069 0.000 0.882 537 S HN 0.669 nan 8.310 nan 0.000 0.445 538 E N -0.265 119.934 120.200 -0.001 0.000 2.097 538 E HA -0.201 4.150 4.350 0.002 0.000 0.196 538 E C 1.788 178.419 176.600 0.052 0.000 1.000 538 E CA 1.599 58.013 56.400 0.023 0.000 0.804 538 E CB -0.312 29.410 29.700 0.036 0.000 0.740 538 E HN 0.680 nan 8.360 nan 0.000 0.454 539 F N 1.692 121.607 119.950 -0.059 0.000 2.146 539 F HA -0.217 4.311 4.527 0.002 0.000 0.298 539 F C 2.568 178.338 175.800 -0.049 0.000 1.096 539 F CA 1.421 59.392 58.000 -0.049 0.000 1.275 539 F CB 0.040 39.008 39.000 -0.054 0.000 1.008 539 F HN -0.063 nan 8.300 nan 0.000 0.480 540 Q N 1.050 120.962 119.800 0.186 0.000 2.084 540 Q HA -0.242 4.099 4.340 0.002 0.000 0.202 540 Q C 2.133 178.096 176.000 -0.061 0.000 0.978 540 Q CA 1.801 57.649 55.803 0.075 0.000 0.844 540 Q CB -0.203 28.576 28.738 0.069 0.000 0.898 540 Q HN 0.456 nan 8.270 nan 0.000 0.426 541 K N 0.059 120.427 120.400 -0.053 0.000 2.097 541 K HA -0.149 4.173 4.320 0.002 0.000 0.206 541 K C 2.221 178.759 176.600 -0.103 0.000 1.049 541 K CA 1.658 57.907 56.287 -0.064 0.000 0.933 541 K CB -0.054 32.422 32.500 -0.039 0.000 0.717 541 K HN 0.284 nan 8.250 nan 0.000 0.442 542 R N -0.019 120.386 120.500 -0.159 0.000 2.173 542 R HA 0.021 4.362 4.340 0.002 0.000 0.208 542 R C 1.608 177.768 176.300 -0.232 0.000 1.035 542 R CA 0.505 56.498 56.100 -0.177 0.000 1.004 542 R CB -0.121 30.079 30.300 -0.166 0.000 0.917 542 R HN 0.042 nan 8.270 nan 0.000 0.462 543 Q N 1.023 120.614 119.800 -0.347 0.000 2.226 543 Q HA -0.023 4.318 4.340 0.002 0.000 0.204 543 Q C 1.783 177.683 176.000 -0.168 0.000 0.975 543 Q CA 1.975 57.578 55.803 -0.333 0.000 0.866 543 Q CB 0.054 28.500 28.738 -0.486 0.000 0.915 543 Q HN 0.568 nan 8.270 nan 0.000 0.440 544 A N -0.350 122.395 122.820 -0.124 0.000 2.108 544 A HA 0.122 4.443 4.320 0.002 0.000 0.206 544 A C 1.092 178.638 177.584 -0.063 0.000 1.212 544 A CA 0.186 52.178 52.037 -0.075 0.000 0.843 544 A CB 0.485 19.453 19.000 -0.052 0.000 0.902 544 A HN 0.128 nan 8.150 nan 0.000 0.477 545 K N 0.000 120.359 120.400 -0.069 0.000 2.780 545 K HA 0.000 4.321 4.320 0.002 0.000 0.191 545 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 545 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 545 K HN 0.000 nan 8.250 nan 0.000 0.543