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 1sej_1_C DATA FIRST_RESID 3 DATA SEQUENCE EKNVSIVVAA SVLSSGIGIN GQLPWSISED LKFFSKITNN KCDSNKKNAL DATA SEQUENCE IMGRKTWDSI GRRPLKNRII VVISSSLPQD EADPNVVVFR NLEDSIENLM DATA SEQUENCE NDDSIENIFV CGGESIYRDA LKDNFVDRIY LTRVALEDIE FDTYFPEIPE DATA SEQUENCE TFLPVYMSQT FCTKNISYDF MIFEKQEKKT LQNCDPARGQ LKSIDDTVDL DATA SEQUENCE LGEIFGIRKM GNRHKFPKEE IYNTPSIRFG REHYEFQYLD LLSRVLENGA DATA SEQUENCE YRENRTGIST YSIFGQMMRF DMRESFPLLT TKKVAIRSIF EELIWFIKGD DATA SEQUENCE TNGNHLIEKK VYIWSGNGSK EYLERIGLGH REENDLGPIY GFQWRHYNGE DATA SEQUENCE YKTMHDDYTG VGVDQLAKLI ETLKNNPKDR RHILTAWNPS ALSQMALPPC DATA SEQUENCE HVLSQYYVTN DNCLSCNLYQ RSCDLGLGSP FNIASYAILT MMLAQVCGYE DATA SEQUENCE PGELAIFIGD AHIYENHLTQ LKEQLSRTPR PFPQLKFKRK VENIEDFKWE DATA SEQUENCE DIELIGYYPY PTIKMDMAV 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.588 176.600 -0.020 0.000 1.382 3 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 3 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 4 K N 2.007 122.390 120.400 -0.029 0.000 2.132 4 K HA 0.638 4.958 4.320 0.000 0.000 0.241 4 K C -0.530 176.043 176.600 -0.045 0.000 1.000 4 K CA -0.798 55.465 56.287 -0.041 0.000 0.911 4 K CB 0.848 33.316 32.500 -0.054 0.000 1.093 4 K HN 0.412 nan 8.250 nan 0.000 0.460 5 N N -0.129 118.530 118.700 -0.067 0.000 2.430 5 N HA 0.346 5.086 4.740 0.000 0.000 0.292 5 N C -1.802 173.630 175.510 -0.129 0.000 1.051 5 N CA -0.488 52.517 53.050 -0.074 0.000 0.917 5 N CB 1.201 39.645 38.487 -0.073 0.000 1.164 5 N HN 0.125 nan 8.380 nan 0.000 0.484 6 V N 2.360 122.231 119.914 -0.072 0.000 2.376 6 V HA 0.450 4.570 4.120 0.000 0.000 0.287 6 V C -0.599 175.490 176.094 -0.009 0.000 1.015 6 V CA -0.586 61.673 62.300 -0.069 0.000 0.834 6 V CB 0.964 32.801 31.823 0.023 0.000 1.001 6 V HN 0.720 nan 8.190 nan 0.000 0.428 7 S N 5.388 121.030 115.700 -0.096 0.000 2.503 7 S HA 0.675 5.145 4.470 0.000 0.000 0.301 7 S C -0.320 174.465 174.600 0.307 0.000 1.087 7 S CA -0.500 57.772 58.200 0.120 0.000 1.042 7 S CB 1.895 65.227 63.200 0.219 0.000 1.043 7 S HN 0.527 nan 8.310 nan 0.000 0.489 8 I N 2.504 123.291 120.570 0.361 0.000 2.440 8 I HA 0.407 4.577 4.170 0.000 0.000 0.294 8 I C -0.888 175.533 176.117 0.506 0.000 0.995 8 I CA -0.572 60.988 61.300 0.434 0.000 1.306 8 I CB 1.405 39.620 38.000 0.360 0.000 1.407 8 I HN 0.258 nan 8.210 nan 0.000 0.501 9 V N 7.136 127.362 119.914 0.520 0.000 2.483 9 V HA 0.581 4.701 4.120 0.000 0.000 0.297 9 V C -0.430 175.897 176.094 0.388 0.000 1.027 9 V CA -0.590 61.993 62.300 0.471 0.000 0.855 9 V CB 2.004 34.068 31.823 0.400 0.000 0.995 9 V HN 0.503 nan 8.190 nan 0.000 0.424 10 V N 3.525 123.548 119.914 0.182 0.000 3.204 10 V HA 0.950 5.070 4.120 0.000 0.000 0.298 10 V C -1.283 174.801 176.094 -0.015 0.000 1.328 10 V CA -0.012 62.281 62.300 -0.011 0.000 1.035 10 V CB 2.582 33.988 31.823 -0.696 0.000 1.095 10 V HN 1.250 nan 8.190 nan 0.000 0.442 11 A N 3.701 126.553 122.820 0.053 0.000 2.335 11 A HA 1.033 5.353 4.320 0.000 0.000 0.304 11 A C -0.410 177.292 177.584 0.196 0.000 1.118 11 A CA 0.096 52.210 52.037 0.128 0.000 0.757 11 A CB 1.364 20.548 19.000 0.307 0.000 1.188 11 A HN 2.202 nan 8.150 nan 0.000 0.460 12 A N 1.706 124.550 122.820 0.040 0.000 2.498 12 A HA 0.821 5.141 4.320 0.000 0.000 0.298 12 A C 0.278 177.838 177.584 -0.039 0.000 1.075 12 A CA 0.011 52.100 52.037 0.087 0.000 0.714 12 A CB 0.936 19.924 19.000 -0.021 0.000 1.299 12 A HN 2.058 nan 8.150 nan 0.000 0.407 13 S N 0.758 116.437 115.700 -0.035 0.000 2.558 13 S HA 0.165 4.635 4.470 0.000 0.000 0.288 13 S C 1.174 175.703 174.600 -0.119 0.000 1.318 13 S CA 0.141 58.279 58.200 -0.103 0.000 1.056 13 S CB 0.981 64.156 63.200 -0.041 0.000 0.853 13 S HN 1.827 nan 8.310 nan 0.000 0.505 14 V N 3.710 123.546 119.914 -0.130 0.000 2.324 14 V HA -0.171 3.949 4.120 0.000 0.000 0.250 14 V C 1.779 177.799 176.094 -0.122 0.000 1.060 14 V CA 2.165 64.403 62.300 -0.103 0.000 1.042 14 V CB -0.737 31.046 31.823 -0.066 0.000 0.650 14 V HN 0.901 nan 8.190 nan 0.000 0.450 15 L N -0.031 121.081 121.223 -0.185 0.000 2.200 15 L HA 0.076 4.416 4.340 0.000 0.000 0.200 15 L C 2.325 179.136 176.870 -0.098 0.000 1.072 15 L CA 1.398 56.140 54.840 -0.164 0.000 0.787 15 L CB -0.436 41.485 42.059 -0.230 0.000 0.957 15 L HN 0.514 nan 8.230 nan 0.000 0.459 16 S N -2.385 113.274 115.700 -0.068 0.000 2.539 16 S HA 0.111 4.581 4.470 0.000 0.000 0.221 16 S C 0.747 175.352 174.600 0.008 0.000 0.987 16 S CA 0.126 58.315 58.200 -0.019 0.000 0.929 16 S CB 0.513 63.761 63.200 0.081 0.000 0.832 16 S HN 0.262 nan 8.310 nan 0.000 0.492 17 S N 0.631 116.302 115.700 -0.049 0.000 3.698 17 S HA -0.101 4.369 4.470 0.000 0.000 0.338 17 S C 0.667 175.223 174.600 -0.074 0.000 1.089 17 S CA 0.384 58.581 58.200 -0.005 0.000 0.991 17 S CB -2.012 61.247 63.200 0.100 0.000 0.909 17 S HN 1.120 nan 8.310 nan 0.000 0.485 18 G N 0.484 108.963 108.800 -0.535 0.000 2.406 18 G HA2 0.498 4.459 3.960 0.000 0.000 0.251 18 G HA3 0.498 4.459 3.960 0.000 0.000 0.251 18 G C 0.788 175.354 174.900 -0.557 0.000 1.271 18 G CA -0.168 44.215 45.100 -1.195 0.000 0.859 18 G HN 0.866 nan 8.290 nan 0.000 0.540 19 I N -0.083 120.273 120.570 -0.356 0.000 4.439 19 I HA 0.542 4.712 4.170 0.000 0.000 0.331 19 I C 0.644 176.617 176.117 -0.240 0.000 1.345 19 I CA -0.253 60.957 61.300 -0.151 0.000 1.193 19 I CB 0.901 38.911 38.000 0.017 0.000 1.221 19 I HN 0.565 nan 8.210 nan 0.000 0.429 20 G N 1.553 110.227 108.800 -0.209 0.000 2.698 20 G HA2 0.667 4.627 3.960 0.000 0.000 0.293 20 G HA3 0.667 4.627 3.960 0.000 0.000 0.293 20 G C -2.176 172.665 174.900 -0.098 0.000 1.437 20 G CA -0.517 44.479 45.100 -0.174 0.000 0.852 20 G HN 0.076 nan 8.290 nan 0.000 0.499 21 I N 0.231 120.733 120.570 -0.114 0.000 2.627 21 I HA 0.445 4.615 4.170 0.000 0.000 0.288 21 I C -0.392 175.670 176.117 -0.091 0.000 1.202 21 I CA -0.644 60.603 61.300 -0.088 0.000 1.050 21 I CB 1.680 39.617 38.000 -0.105 0.000 1.264 21 I HN 0.589 nan 8.210 nan 0.000 0.429 22 N N 5.667 124.328 118.700 -0.066 0.000 2.699 22 N HA -0.197 4.543 4.740 0.000 0.000 0.256 22 N C 0.980 176.450 175.510 -0.067 0.000 0.993 22 N CA 1.400 54.416 53.050 -0.058 0.000 0.759 22 N CB -1.165 37.288 38.487 -0.058 0.000 0.906 22 N HN 1.458 nan 8.380 nan 0.000 0.541 23 G N -0.947 107.813 108.800 -0.066 0.000 2.203 23 G HA2 -0.338 3.623 3.960 0.000 0.000 0.263 23 G HA3 -0.338 3.623 3.960 0.000 0.000 0.263 23 G C -0.023 174.819 174.900 -0.097 0.000 1.012 23 G CA 1.144 46.202 45.100 -0.071 0.000 0.749 23 G HN 0.650 nan 8.290 nan 0.000 0.512 24 Q N -1.569 118.158 119.800 -0.123 0.000 2.605 24 Q HA 0.721 5.061 4.340 0.000 0.000 0.296 24 Q C 0.189 176.047 176.000 -0.237 0.000 1.056 24 Q CA -1.166 54.541 55.803 -0.160 0.000 0.778 24 Q CB 1.473 30.123 28.738 -0.146 0.000 1.497 24 Q HN 0.204 nan 8.270 nan 0.000 0.443 25 L N 2.449 123.480 121.223 -0.320 0.000 2.436 25 L HA 0.244 4.584 4.340 0.000 0.000 0.265 25 L C -1.579 174.919 176.870 -0.620 0.000 1.168 25 L CA -1.403 53.090 54.840 -0.578 0.000 0.815 25 L CB 0.424 42.089 42.059 -0.658 0.000 1.109 25 L HN 0.488 nan 8.230 nan 0.000 0.462 26 P HA 0.060 nan 4.420 nan 0.000 0.253 26 P C -1.300 175.896 177.300 -0.174 0.000 1.459 26 P CA 0.184 63.038 63.100 -0.411 0.000 0.908 26 P CB -0.136 31.503 31.700 -0.101 0.000 1.470 27 W N -3.142 118.161 121.300 0.005 0.000 2.982 27 W HA 0.533 5.193 4.660 0.000 0.000 0.344 27 W C -1.776 174.721 176.519 -0.036 0.000 1.215 27 W CA -1.156 56.181 57.345 -0.014 0.000 1.182 27 W CB -0.088 29.367 29.460 -0.009 0.000 1.437 27 W HN -0.298 nan 8.180 nan 0.000 0.570 28 S N 1.623 117.496 115.700 0.288 0.000 2.653 28 S HA 0.656 5.127 4.470 0.000 0.000 0.272 28 S C -1.369 173.323 174.600 0.153 0.000 1.221 28 S CA -0.466 57.838 58.200 0.173 0.000 1.149 28 S CB -0.473 62.770 63.200 0.072 0.000 1.029 28 S HN 0.447 nan 8.310 nan 0.000 0.481 29 I N 4.539 125.204 120.570 0.158 0.000 2.420 29 I HA 0.219 4.389 4.170 0.000 0.000 0.282 29 I C 1.365 177.500 176.117 0.031 0.000 1.019 29 I CA -0.521 60.774 61.300 -0.008 0.000 1.130 29 I CB 1.870 39.687 38.000 -0.304 0.000 1.262 29 I HN 0.705 nan 8.210 nan 0.000 0.454 30 S N 3.056 118.787 115.700 0.053 0.000 2.382 30 S HA -0.171 4.299 4.470 0.000 0.000 0.228 30 S C 1.455 176.117 174.600 0.103 0.000 1.027 30 S CA 0.962 59.206 58.200 0.073 0.000 0.991 30 S CB -0.176 63.063 63.200 0.066 0.000 0.823 30 S HN 0.658 nan 8.310 nan 0.000 0.469 31 E N 1.608 121.879 120.200 0.118 0.000 2.160 31 E HA -0.125 4.225 4.350 0.000 0.000 0.195 31 E C 1.681 178.435 176.600 0.256 0.000 0.991 31 E CA 1.322 57.825 56.400 0.172 0.000 0.810 31 E CB -0.374 29.463 29.700 0.227 0.000 0.742 31 E HN 0.687 nan 8.360 nan 0.000 0.466 32 D N -0.384 120.147 120.400 0.219 0.000 2.183 32 D HA -0.053 4.587 4.640 0.000 0.000 0.203 32 D C 1.636 178.143 176.300 0.344 0.000 0.969 32 D CA 0.643 54.844 54.000 0.336 0.000 0.842 32 D CB 0.088 40.971 40.800 0.137 0.000 0.957 32 D HN 0.114 nan 8.370 nan 0.000 0.484 33 L N -0.009 121.343 121.223 0.214 0.000 2.056 33 L HA -0.090 4.250 4.340 0.000 0.000 0.207 33 L C 2.505 179.512 176.870 0.228 0.000 1.078 33 L CA 0.973 55.922 54.840 0.183 0.000 0.749 33 L CB -0.381 41.733 42.059 0.090 0.000 0.901 33 L HN 0.018 nan 8.230 nan 0.000 0.433 34 K N -0.077 120.433 120.400 0.184 0.000 2.103 34 K HA -0.242 4.078 4.320 0.000 0.000 0.207 34 K C 2.102 178.784 176.600 0.138 0.000 1.048 34 K CA 1.537 57.905 56.287 0.135 0.000 0.930 34 K CB -0.177 32.389 32.500 0.109 0.000 0.716 34 K HN 0.079 nan 8.250 nan 0.000 0.444 35 F N 0.643 120.637 119.950 0.074 0.000 2.084 35 F HA -0.156 4.371 4.527 0.000 0.000 0.296 35 F C 1.863 177.670 175.800 0.012 0.000 1.111 35 F CA 1.409 59.413 58.000 0.005 0.000 1.224 35 F CB -0.822 38.222 39.000 0.072 0.000 0.991 35 F HN 0.098 nan 8.300 nan 0.000 0.471 36 F N 0.332 120.244 119.950 -0.064 0.000 2.115 36 F HA -0.290 4.237 4.527 0.000 0.000 0.300 36 F C 2.666 178.274 175.800 -0.321 0.000 1.092 36 F CA 2.129 60.008 58.000 -0.202 0.000 1.245 36 F CB -1.105 37.891 39.000 -0.007 0.000 0.995 36 F HN 0.106 nan 8.300 nan 0.000 0.481 37 S N 0.047 115.688 115.700 -0.099 0.000 2.355 37 S HA -0.165 4.305 4.470 0.000 0.000 0.222 37 S C 2.186 176.556 174.600 -0.383 0.000 1.031 37 S CA 1.206 59.277 58.200 -0.215 0.000 0.993 37 S CB -0.333 62.866 63.200 -0.001 0.000 0.859 37 S HN 0.340 nan 8.310 nan 0.000 0.453 38 K N 0.809 120.998 120.400 -0.351 0.000 2.009 38 K HA -0.068 4.252 4.320 0.000 0.000 0.210 38 K C 2.057 178.346 176.600 -0.518 0.000 1.049 38 K CA 1.202 57.273 56.287 -0.359 0.000 0.929 38 K CB -0.965 31.362 32.500 -0.288 0.000 0.714 38 K HN 0.414 nan 8.250 nan 0.000 0.440 39 I N 1.689 121.767 120.570 -0.820 0.000 2.179 39 I HA -0.246 3.924 4.170 0.000 0.000 0.242 39 I C 2.163 177.726 176.117 -0.923 0.000 1.088 39 I CA 1.846 62.607 61.300 -0.898 0.000 1.357 39 I CB -0.604 36.604 38.000 -1.320 0.000 1.051 39 I HN 0.340 nan 8.210 nan 0.000 0.409 40 T N -3.360 110.471 114.554 -1.205 0.000 3.160 40 T HA -0.005 4.345 4.350 0.000 0.000 0.257 40 T C 1.522 175.782 174.700 -0.734 0.000 1.147 40 T CA 1.329 62.527 62.100 -1.504 0.000 1.064 40 T CB -0.724 67.248 68.868 -1.492 0.000 0.949 40 T HN 0.411 nan 8.240 nan 0.000 0.526 41 N N 0.570 118.977 118.700 -0.489 0.000 2.454 41 N HA 0.139 4.879 4.740 0.000 0.000 0.177 41 N C 0.262 175.678 175.510 -0.157 0.000 1.049 41 N CA -0.317 52.581 53.050 -0.254 0.000 0.887 41 N CB 0.076 38.434 38.487 -0.215 0.000 1.095 41 N HN 0.225 nan 8.380 nan 0.000 0.446 42 N N 2.063 120.653 118.700 -0.185 0.000 2.332 42 N HA -0.095 4.645 4.740 0.000 0.000 0.274 42 N C -1.129 174.376 175.510 -0.009 0.000 1.351 42 N CA 0.686 53.678 53.050 -0.096 0.000 0.875 42 N CB 0.102 38.515 38.487 -0.123 0.000 1.140 42 N HN 0.215 nan 8.380 nan 0.000 0.489 43 K N 1.151 121.546 120.400 -0.008 0.000 2.555 43 K HA 0.468 4.788 4.320 0.000 0.000 0.279 43 K C -0.449 176.152 176.600 0.002 0.000 0.986 43 K CA -0.965 55.331 56.287 0.014 0.000 0.880 43 K CB 0.411 32.921 32.500 0.017 0.000 1.474 43 K HN 0.301 nan 8.250 nan 0.000 0.433 44 C N -0.324 118.979 119.300 0.005 0.000 2.524 44 C HA 0.132 4.593 4.460 0.000 0.000 0.284 44 C C 0.426 175.415 174.990 -0.002 0.000 1.346 44 C CA 0.415 59.433 59.018 0.000 0.000 1.739 44 C CB -0.497 27.244 27.740 0.001 0.000 2.119 44 C HN 0.827 nan 8.230 nan 0.000 0.501 45 D N 1.211 121.611 120.400 -0.000 0.000 2.380 45 D HA 0.086 4.726 4.640 0.000 0.000 0.230 45 D C 1.248 177.547 176.300 -0.002 0.000 1.154 45 D CA 0.301 54.300 54.000 -0.001 0.000 0.859 45 D CB 1.149 41.949 40.800 -0.001 0.000 1.045 45 D HN 0.411 nan 8.370 nan 0.000 0.495 46 S N 2.904 118.602 115.700 -0.003 0.000 2.440 46 S HA -0.186 4.284 4.470 0.000 0.000 0.238 46 S C 1.148 175.747 174.600 -0.002 0.000 1.010 46 S CA 0.933 59.131 58.200 -0.004 0.000 0.972 46 S CB -0.273 62.925 63.200 -0.005 0.000 0.774 46 S HN 0.550 nan 8.310 nan 0.000 0.501 47 N N 0.582 119.282 118.700 -0.001 0.000 2.398 47 N HA 0.174 4.914 4.740 0.000 0.000 0.188 47 N C 0.268 175.778 175.510 0.001 0.000 1.122 47 N CA 0.085 53.135 53.050 -0.000 0.000 0.866 47 N CB 0.255 38.741 38.487 -0.001 0.000 0.970 47 N HN 0.475 nan 8.380 nan 0.000 0.462 48 K N 0.293 120.694 120.400 0.002 0.000 2.307 48 K HA 0.513 4.833 4.320 0.000 0.000 0.239 48 K C -0.529 176.075 176.600 0.006 0.000 1.083 48 K CA -0.574 55.715 56.287 0.004 0.000 0.913 48 K CB 1.534 34.036 32.500 0.004 0.000 1.322 48 K HN -0.194 nan 8.250 nan 0.000 0.514 49 K N 0.480 120.887 120.400 0.011 0.000 2.555 49 K HA 0.342 4.662 4.320 0.000 0.000 0.279 49 K C -1.241 175.379 176.600 0.033 0.000 0.986 49 K CA -0.954 55.343 56.287 0.017 0.000 0.880 49 K CB 1.678 34.186 32.500 0.014 0.000 1.474 49 K HN 0.415 nan 8.250 nan 0.000 0.433 50 N N 0.333 119.064 118.700 0.051 0.000 2.489 50 N HA 0.509 5.249 4.740 0.000 0.000 0.284 50 N C -1.170 174.398 175.510 0.097 0.000 1.158 50 N CA -0.416 52.700 53.050 0.110 0.000 0.965 50 N CB 1.777 40.395 38.487 0.218 0.000 1.195 50 N HN 0.620 nan 8.380 nan 0.000 0.506 51 A N 1.443 124.336 122.820 0.121 0.000 2.331 51 A HA 0.640 4.960 4.320 0.000 0.000 0.320 51 A C -0.680 176.990 177.584 0.142 0.000 1.138 51 A CA -0.666 51.423 52.037 0.086 0.000 0.790 51 A CB 0.485 19.503 19.000 0.030 0.000 1.206 51 A HN 0.562 nan 8.150 nan 0.000 0.470 52 L N 4.085 125.373 121.223 0.108 0.000 2.294 52 L HA 0.432 4.772 4.340 0.000 0.000 0.283 52 L C -0.578 176.346 176.870 0.089 0.000 1.015 52 L CA -0.242 54.682 54.840 0.141 0.000 0.831 52 L CB 0.886 43.024 42.059 0.132 0.000 1.217 52 L HN 0.594 nan 8.230 nan 0.000 0.420 53 I N 5.216 125.835 120.570 0.083 0.000 2.519 53 I HA 0.424 4.594 4.170 0.000 0.000 0.287 53 I C 0.229 176.366 176.117 0.034 0.000 1.047 53 I CA -0.074 61.241 61.300 0.025 0.000 1.381 53 I CB 1.316 39.311 38.000 -0.007 0.000 1.417 53 I HN 0.683 nan 8.210 nan 0.000 0.540 54 M N 3.728 123.331 119.600 0.006 0.000 2.562 54 M HA 0.584 5.064 4.480 0.000 0.000 0.281 54 M C -0.550 175.755 176.300 0.007 0.000 1.195 54 M CA -0.804 54.499 55.300 0.005 0.000 0.888 54 M CB 1.485 34.123 32.600 0.063 0.000 1.731 54 M HN 0.480 nan 8.290 nan 0.000 0.493 55 G N 0.974 109.774 108.800 -0.001 0.000 2.636 55 G HA2 0.251 4.211 3.960 0.000 0.000 0.246 55 G HA3 0.251 4.211 3.960 0.000 0.000 0.246 55 G C 0.308 175.261 174.900 0.087 0.000 1.216 55 G CA -0.438 44.678 45.100 0.027 0.000 0.854 55 G HN 0.982 nan 8.290 nan 0.000 0.572 56 R N 0.239 120.798 120.500 0.099 0.000 2.083 56 R HA -0.093 4.247 4.340 0.000 0.000 0.237 56 R C 2.388 178.799 176.300 0.186 0.000 1.137 56 R CA 1.682 57.887 56.100 0.176 0.000 0.951 56 R CB -0.290 30.091 30.300 0.136 0.000 0.851 56 R HN 0.611 nan 8.270 nan 0.000 0.434 57 K N -0.670 119.790 120.400 0.101 0.000 2.063 57 K HA -0.114 4.206 4.320 0.000 0.000 0.208 57 K C 2.030 178.665 176.600 0.057 0.000 1.048 57 K CA 2.037 58.361 56.287 0.061 0.000 0.928 57 K CB -0.170 32.350 32.500 0.033 0.000 0.713 57 K HN 0.229 nan 8.250 nan 0.000 0.442 58 T N 0.619 115.217 114.554 0.073 0.000 2.821 58 T HA -0.177 4.173 4.350 0.000 0.000 0.267 58 T C 1.176 175.956 174.700 0.134 0.000 1.046 58 T CA 0.896 63.033 62.100 0.062 0.000 1.139 58 T CB -0.244 68.649 68.868 0.042 0.000 0.871 58 T HN 0.488 nan 8.240 nan 0.000 0.454 59 W N 2.153 123.440 121.300 -0.022 0.000 2.342 59 W HA -0.184 4.476 4.660 0.000 0.000 0.297 59 W C 1.197 177.705 176.519 -0.018 0.000 1.213 59 W CA 0.937 58.275 57.345 -0.011 0.000 1.251 59 W CB -0.048 29.412 29.460 0.001 0.000 1.136 59 W HN 0.242 nan 8.180 nan 0.000 0.526 60 D N 0.178 120.543 120.400 -0.058 0.000 2.144 60 D HA -0.150 4.490 4.640 0.000 0.000 0.200 60 D C 2.335 178.524 176.300 -0.185 0.000 0.978 60 D CA 1.693 55.572 54.000 -0.201 0.000 0.833 60 D CB -0.606 40.141 40.800 -0.089 0.000 0.961 60 D HN 0.078 nan 8.370 nan 0.000 0.470 61 S N 0.732 116.368 115.700 -0.106 0.000 2.370 61 S HA -0.112 4.358 4.470 0.000 0.000 0.226 61 S C 1.794 176.314 174.600 -0.133 0.000 1.033 61 S CA 0.581 58.717 58.200 -0.107 0.000 1.011 61 S CB -0.032 63.119 63.200 -0.081 0.000 0.852 61 S HN 0.233 nan 8.310 nan 0.000 0.457 62 I N 0.992 121.480 120.570 -0.137 0.000 3.176 62 I HA 0.095 4.265 4.170 0.000 0.000 0.275 62 I C 1.822 177.794 176.117 -0.241 0.000 1.298 62 I CA 0.529 61.745 61.300 -0.141 0.000 1.445 62 I CB -2.110 35.872 38.000 -0.030 0.000 1.075 62 I HN 0.426 nan 8.210 nan 0.000 0.482 63 G N 2.105 110.713 108.800 -0.320 0.000 2.160 63 G HA2 -0.349 3.611 3.960 0.000 0.000 0.244 63 G HA3 -0.349 3.611 3.960 0.000 0.000 0.244 63 G C 0.591 175.178 174.900 -0.522 0.000 1.022 63 G CA 0.121 45.021 45.100 -0.333 0.000 0.741 63 G HN 0.457 nan 8.290 nan 0.000 0.508 64 R N -1.472 118.419 120.500 -1.017 0.000 3.225 64 R HA -0.204 4.136 4.340 0.000 0.000 0.245 64 R C 0.345 176.125 176.300 -0.867 0.000 0.928 64 R CA 1.508 56.525 56.100 -1.804 0.000 0.632 64 R CB -1.016 28.603 30.300 -1.135 0.000 1.038 64 R HN 0.705 nan 8.270 nan 0.000 0.461 65 R N 0.535 120.720 120.500 -0.525 0.000 2.574 65 R HA 0.332 4.672 4.340 0.000 0.000 0.288 65 R C -2.242 174.170 176.300 0.188 0.000 1.004 65 R CA -1.990 54.082 56.100 -0.047 0.000 0.895 65 R CB 2.138 32.397 30.300 -0.068 0.000 1.191 65 R HN -0.023 nan 8.270 nan 0.000 0.444 66 P HA -0.010 nan 4.420 nan 0.000 0.268 66 P C -0.672 176.724 177.300 0.161 0.000 1.208 66 P CA 0.094 63.341 63.100 0.245 0.000 0.777 66 P CB 0.887 32.686 31.700 0.164 0.000 0.875 67 L N 2.123 123.436 121.223 0.150 0.000 2.262 67 L HA 0.319 4.659 4.340 0.000 0.000 0.288 67 L C 1.157 178.067 176.870 0.066 0.000 1.035 67 L CA -0.948 53.959 54.840 0.113 0.000 0.820 67 L CB 0.628 42.772 42.059 0.142 0.000 1.204 67 L HN 0.444 nan 8.230 nan 0.000 0.424 68 K N 4.058 124.486 120.400 0.048 0.000 2.578 68 K HA -0.178 4.142 4.320 0.000 0.000 0.279 68 K C 0.644 177.249 176.600 0.008 0.000 0.983 68 K CA 0.698 57.000 56.287 0.026 0.000 1.078 68 K CB 0.201 32.711 32.500 0.017 0.000 0.852 68 K HN 0.753 nan 8.250 nan 0.000 0.490 69 N N 0.713 119.417 118.700 0.006 0.000 2.929 69 N HA -0.224 4.516 4.740 0.000 0.000 0.234 69 N C -0.567 174.940 175.510 -0.005 0.000 0.908 69 N CA 1.616 54.663 53.050 -0.004 0.000 0.993 69 N CB -0.735 37.740 38.487 -0.019 0.000 1.075 69 N HN 0.598 nan 8.380 nan 0.000 0.603 70 R N -0.022 120.480 120.500 0.003 0.000 2.923 70 R HA 0.755 5.095 4.340 0.000 0.000 0.252 70 R C -0.051 176.262 176.300 0.022 0.000 1.130 70 R CA -0.667 55.437 56.100 0.006 0.000 1.043 70 R CB 1.463 31.756 30.300 -0.012 0.000 1.205 70 R HN -0.019 nan 8.270 nan 0.000 0.495 71 I N 1.952 122.537 120.570 0.025 0.000 2.418 71 I HA 0.343 4.513 4.170 0.000 0.000 0.287 71 I C -0.511 175.613 176.117 0.012 0.000 1.008 71 I CA -0.504 60.807 61.300 0.018 0.000 1.104 71 I CB 1.635 39.646 38.000 0.019 0.000 1.264 71 I HN 0.328 nan 8.210 nan 0.000 0.438 72 I N 6.729 127.287 120.570 -0.021 0.000 2.395 72 I HA 0.251 4.421 4.170 0.000 0.000 0.289 72 I C -0.346 175.692 176.117 -0.133 0.000 1.023 72 I CA -0.605 60.652 61.300 -0.071 0.000 1.350 72 I CB 1.504 39.425 38.000 -0.131 0.000 1.409 72 I HN 0.195 nan 8.210 nan 0.000 0.507 73 V N 7.661 127.526 119.914 -0.083 0.000 2.326 73 V HA 0.257 4.378 4.120 0.000 0.000 0.281 73 V C 0.046 176.090 176.094 -0.083 0.000 1.015 73 V CA -0.625 61.656 62.300 -0.031 0.000 0.823 73 V CB 1.572 33.410 31.823 0.025 0.000 1.009 73 V HN 0.384 nan 8.190 nan 0.000 0.436 74 V N 6.419 126.230 119.914 -0.172 0.000 2.439 74 V HA 0.438 4.558 4.120 0.000 0.000 0.282 74 V C -0.109 175.965 176.094 -0.034 0.000 1.039 74 V CA -0.502 61.686 62.300 -0.188 0.000 0.913 74 V CB 1.669 33.227 31.823 -0.443 0.000 0.983 74 V HN 0.617 nan 8.190 nan 0.000 0.460 75 I N 4.458 125.029 120.570 0.001 0.000 2.307 75 I HA 0.525 4.695 4.170 0.000 0.000 0.289 75 I C 0.244 176.383 176.117 0.037 0.000 1.021 75 I CA 0.844 62.169 61.300 0.043 0.000 1.224 75 I CB 1.317 39.338 38.000 0.035 0.000 1.376 75 I HN 0.680 nan 8.210 nan 0.000 0.470 76 S N 2.877 118.600 115.700 0.038 0.000 2.550 76 S HA 0.442 4.912 4.470 0.000 0.000 0.270 76 S C 0.707 175.327 174.600 0.033 0.000 1.145 76 S CA -0.010 58.213 58.200 0.038 0.000 0.852 76 S CB 1.340 64.564 63.200 0.040 0.000 1.119 76 S HN 0.604 nan 8.310 nan 0.000 0.465 77 S N 2.021 117.741 115.700 0.033 0.000 2.470 77 S HA 0.034 4.505 4.470 0.000 0.000 0.222 77 S C 1.610 176.223 174.600 0.020 0.000 1.024 77 S CA 1.044 59.260 58.200 0.027 0.000 0.931 77 S CB -0.372 62.845 63.200 0.029 0.000 0.791 77 S HN 0.851 nan 8.310 nan 0.000 0.513 78 S N 1.629 117.344 115.700 0.024 0.000 2.438 78 S HA 0.319 4.790 4.470 0.000 0.000 0.220 78 S C 0.696 175.308 174.600 0.020 0.000 1.045 78 S CA -0.447 57.766 58.200 0.022 0.000 0.940 78 S CB -1.236 61.981 63.200 0.028 0.000 0.863 78 S HN 0.421 nan 8.310 nan 0.000 0.539 79 L N 3.552 124.795 121.223 0.032 0.000 2.837 79 L HA 0.022 4.362 4.340 0.000 0.000 0.300 79 L C -2.409 174.462 176.870 0.002 0.000 1.211 79 L CA -0.800 54.060 54.840 0.035 0.000 0.890 79 L CB -0.012 42.076 42.059 0.048 0.000 1.200 79 L HN 0.226 nan 8.230 nan 0.000 0.492 80 P HA 0.014 nan 4.420 nan 0.000 0.267 80 P C -1.008 176.265 177.300 -0.045 0.000 1.205 80 P CA -0.080 63.010 63.100 -0.016 0.000 0.765 80 P CB 0.463 32.162 31.700 -0.001 0.000 0.828 81 Q N 2.398 122.155 119.800 -0.073 0.000 3.004 81 Q HA 0.031 4.371 4.340 0.000 0.000 0.256 81 Q C 0.592 176.535 176.000 -0.094 0.000 1.387 81 Q CA -0.098 55.633 55.803 -0.120 0.000 0.962 81 Q CB -0.443 28.201 28.738 -0.157 0.000 1.676 81 Q HN 0.483 nan 8.270 nan 0.000 0.568 82 D N 0.031 120.390 120.400 -0.069 0.000 2.349 82 D HA -0.091 4.549 4.640 0.000 0.000 0.239 82 D C 0.264 176.530 176.300 -0.056 0.000 1.315 82 D CA 0.106 54.079 54.000 -0.045 0.000 0.937 82 D CB 1.000 41.790 40.800 -0.017 0.000 1.133 82 D HN 0.194 nan 8.370 nan 0.000 0.489 83 E N -1.270 118.909 120.200 -0.036 0.000 2.571 83 E HA 0.177 4.527 4.350 0.000 0.000 0.222 83 E C 1.447 178.036 176.600 -0.018 0.000 0.904 83 E CA 0.170 56.549 56.400 -0.034 0.000 1.157 83 E CB 0.353 30.035 29.700 -0.030 0.000 1.158 83 E HN 0.551 nan 8.360 nan 0.000 0.540 84 A N 1.883 124.698 122.820 -0.008 0.000 1.908 84 A HA -0.179 4.141 4.320 0.000 0.000 0.211 84 A C 1.170 178.760 177.584 0.010 0.000 1.225 84 A CA 1.342 53.383 52.037 0.006 0.000 0.689 84 A CB -0.725 18.285 19.000 0.018 0.000 0.843 84 A HN 0.109 nan 8.150 nan 0.000 0.472 85 D N 0.273 120.686 120.400 0.021 0.000 2.401 85 D HA 0.192 4.832 4.640 0.000 0.000 0.254 85 D C -1.552 174.751 176.300 0.006 0.000 1.192 85 D CA -1.371 52.646 54.000 0.028 0.000 0.885 85 D CB 1.108 41.945 40.800 0.062 0.000 1.147 85 D HN 0.151 nan 8.370 nan 0.000 0.478 86 P HA 0.007 nan 4.420 nan 0.000 0.240 86 P C 0.329 177.628 177.300 -0.001 0.000 1.190 86 P CA 0.299 63.398 63.100 -0.002 0.000 0.781 86 P CB 0.634 32.335 31.700 0.003 0.000 0.931 87 N N -0.192 118.513 118.700 0.008 0.000 2.280 87 N HA 0.090 4.830 4.740 0.000 0.000 0.192 87 N C 0.033 175.533 175.510 -0.017 0.000 1.109 87 N CA 0.307 53.363 53.050 0.010 0.000 0.855 87 N CB 1.091 39.598 38.487 0.032 0.000 0.974 87 N HN 0.083 nan 8.380 nan 0.000 0.482 88 V N 0.986 120.872 119.914 -0.047 0.000 2.531 88 V HA 0.468 4.588 4.120 0.000 0.000 0.301 88 V C -0.377 175.629 176.094 -0.147 0.000 1.034 88 V CA -0.925 61.284 62.300 -0.152 0.000 0.865 88 V CB 2.510 34.222 31.823 -0.184 0.000 0.995 88 V HN -0.225 nan 8.190 nan 0.000 0.424 89 V N 5.619 125.432 119.914 -0.168 0.000 2.841 89 V HA 0.754 4.874 4.120 0.000 0.000 0.310 89 V C -0.926 175.062 176.094 -0.176 0.000 1.090 89 V CA -0.317 61.892 62.300 -0.151 0.000 0.930 89 V CB 2.596 34.385 31.823 -0.058 0.000 1.014 89 V HN 0.659 nan 8.190 nan 0.000 0.425 90 V N 6.193 125.946 119.914 -0.268 0.000 2.630 90 V HA 0.673 4.793 4.120 0.000 0.000 0.305 90 V C -0.774 175.086 176.094 -0.389 0.000 1.046 90 V CA -0.475 61.691 62.300 -0.222 0.000 0.934 90 V CB 1.654 33.368 31.823 -0.182 0.000 1.003 90 V HN 0.756 nan 8.190 nan 0.000 0.451 91 F N 2.191 122.092 119.950 -0.083 0.000 2.588 91 F HA 0.578 5.105 4.527 0.000 0.000 0.310 91 F C 0.998 176.773 175.800 -0.042 0.000 1.082 91 F CA -0.881 57.084 58.000 -0.060 0.000 0.929 91 F CB 2.226 41.186 39.000 -0.066 0.000 1.254 91 F HN 0.251 nan 8.300 nan 0.000 0.455 92 R N 1.152 121.743 120.500 0.152 0.000 2.153 92 R HA 0.053 4.393 4.340 0.000 0.000 0.218 92 R C -0.039 176.314 176.300 0.088 0.000 1.072 92 R CA 0.596 56.748 56.100 0.087 0.000 0.990 92 R CB -0.641 29.693 30.300 0.057 0.000 0.889 92 R HN 0.761 nan 8.270 nan 0.000 0.452 93 N N -0.971 117.792 118.700 0.105 0.000 2.416 93 N HA -0.008 4.732 4.740 0.000 0.000 0.276 93 N C 0.422 175.953 175.510 0.035 0.000 1.261 93 N CA -0.513 52.579 53.050 0.070 0.000 0.790 93 N CB 1.393 39.920 38.487 0.066 0.000 1.554 93 N HN -0.152 nan 8.380 nan 0.000 0.481 94 L N 1.099 122.339 121.223 0.028 0.000 2.042 94 L HA -0.040 4.300 4.340 0.000 0.000 0.210 94 L C 2.359 179.120 176.870 -0.181 0.000 1.076 94 L CA 2.011 56.828 54.840 -0.038 0.000 0.749 94 L CB -0.741 41.359 42.059 0.069 0.000 0.893 94 L HN 0.891 nan 8.230 nan 0.000 0.432 95 E N -0.768 119.380 120.200 -0.085 0.000 2.038 95 E HA -0.268 4.083 4.350 0.000 0.000 0.195 95 E C 1.853 178.304 176.600 -0.248 0.000 1.000 95 E CA 1.595 57.874 56.400 -0.201 0.000 0.803 95 E CB -0.123 29.623 29.700 0.077 0.000 0.750 95 E HN 0.548 nan 8.360 nan 0.000 0.448 96 D N -0.077 120.246 120.400 -0.127 0.000 2.133 96 D HA -0.181 4.459 4.640 0.000 0.000 0.195 96 D C 2.201 178.266 176.300 -0.391 0.000 0.997 96 D CA 1.662 55.594 54.000 -0.112 0.000 0.840 96 D CB -0.280 40.566 40.800 0.078 0.000 0.947 96 D HN 0.250 nan 8.370 nan 0.000 0.452 97 S N 0.719 116.029 115.700 -0.650 0.000 2.370 97 S HA -0.153 4.318 4.470 0.000 0.000 0.226 97 S C 1.497 175.610 174.600 -0.812 0.000 1.033 97 S CA 0.476 57.872 58.200 -1.341 0.000 1.011 97 S CB -0.581 62.111 63.200 -0.847 0.000 0.852 97 S HN 0.235 nan 8.310 nan 0.000 0.457 98 I N 2.913 123.143 120.570 -0.567 0.000 2.366 98 I HA 0.118 4.288 4.170 0.000 0.000 0.302 98 I C 0.589 176.497 176.117 -0.348 0.000 1.194 98 I CA 0.105 61.124 61.300 -0.468 0.000 1.667 98 I CB -0.348 37.274 38.000 -0.629 0.000 1.501 98 I HN 0.537 nan 8.210 nan 0.000 0.776 99 E N 0.262 120.284 120.200 -0.296 0.000 2.712 99 E HA 0.044 4.394 4.350 0.000 0.000 0.221 99 E C 1.024 177.542 176.600 -0.136 0.000 0.943 99 E CA -0.235 56.061 56.400 -0.174 0.000 1.259 99 E CB -0.252 29.369 29.700 -0.131 0.000 1.167 99 E HN 0.190 nan 8.360 nan 0.000 0.569 100 N N 1.279 119.871 118.700 -0.181 0.000 2.184 100 N HA -0.138 4.602 4.740 0.000 0.000 0.190 100 N C 1.439 176.900 175.510 -0.082 0.000 1.011 100 N CA 1.378 54.358 53.050 -0.117 0.000 0.867 100 N CB -0.029 38.378 38.487 -0.132 0.000 0.993 100 N HN 0.272 nan 8.380 nan 0.000 0.433 101 L N 0.252 121.417 121.223 -0.097 0.000 1.948 101 L HA -0.101 4.240 4.340 0.000 0.000 0.212 101 L C 1.992 178.833 176.870 -0.049 0.000 1.074 101 L CA 0.911 55.710 54.840 -0.069 0.000 0.753 101 L CB -0.396 41.620 42.059 -0.072 0.000 0.888 101 L HN 0.050 nan 8.230 nan 0.000 0.432 102 M N 0.403 119.972 119.600 -0.052 0.000 2.822 102 M HA -0.118 4.362 4.480 0.000 0.000 0.238 102 M C 0.416 176.703 176.300 -0.021 0.000 1.026 102 M CA 1.007 56.287 55.300 -0.033 0.000 1.074 102 M CB -1.511 31.069 32.600 -0.033 0.000 1.445 102 M HN 0.613 nan 8.290 nan 0.000 0.561 103 N N -4.728 113.959 118.700 -0.022 0.000 3.405 103 N HA -0.015 4.725 4.740 0.000 0.000 0.381 103 N C -1.174 174.330 175.510 -0.009 0.000 1.306 103 N CA -0.778 52.266 53.050 -0.010 0.000 0.834 103 N CB -0.087 38.401 38.487 0.001 0.000 2.507 103 N HN -0.208 nan 8.380 nan 0.000 0.421 104 D N 0.804 121.204 120.400 0.000 0.000 2.859 104 D HA -0.137 4.503 4.640 0.000 0.000 0.215 104 D C -0.363 175.934 176.300 -0.004 0.000 1.253 104 D CA 0.810 54.811 54.000 0.003 0.000 0.673 104 D CB -0.958 39.847 40.800 0.008 0.000 0.941 104 D HN 0.377 nan 8.370 nan 0.000 0.394 105 D N -0.897 119.500 120.400 -0.004 0.000 2.403 105 D HA -0.102 4.538 4.640 0.000 0.000 0.227 105 D C 1.778 178.076 176.300 -0.004 0.000 0.995 105 D CA 0.936 54.933 54.000 -0.006 0.000 0.928 105 D CB 0.090 40.887 40.800 -0.005 0.000 0.887 105 D HN 0.485 nan 8.370 nan 0.000 0.529 106 S N -0.230 115.470 115.700 -0.001 0.000 2.496 106 S HA -0.029 4.441 4.470 0.000 0.000 0.224 106 S C 0.859 175.461 174.600 0.003 0.000 0.996 106 S CA -0.132 58.069 58.200 0.002 0.000 0.927 106 S CB 0.206 63.409 63.200 0.005 0.000 0.774 106 S HN -0.038 nan 8.310 nan 0.000 0.524 107 I N 2.480 123.051 120.570 0.000 0.000 2.301 107 I HA 0.345 4.515 4.170 0.000 0.000 0.292 107 I C 1.195 177.309 176.117 -0.006 0.000 1.046 107 I CA -0.549 60.751 61.300 0.000 0.000 1.282 107 I CB 1.067 39.062 38.000 -0.007 0.000 1.409 107 I HN 0.239 nan 8.210 nan 0.000 0.484 108 E N 4.791 124.992 120.200 0.002 0.000 2.060 108 E HA 0.024 4.374 4.350 0.000 0.000 0.189 108 E C 0.052 176.639 176.600 -0.020 0.000 0.974 108 E CA 0.788 57.186 56.400 -0.004 0.000 0.808 108 E CB 0.436 30.140 29.700 0.008 0.000 0.768 108 E HN 0.592 nan 8.360 nan 0.000 0.453 109 N N -0.159 118.531 118.700 -0.017 0.000 2.284 109 N HA 0.360 5.100 4.740 0.000 0.000 0.289 109 N C -1.082 174.348 175.510 -0.133 0.000 1.179 109 N CA -0.490 52.500 53.050 -0.101 0.000 0.774 109 N CB 2.067 40.483 38.487 -0.118 0.000 1.548 109 N HN -0.031 nan 8.380 nan 0.000 0.473 110 I N 0.882 121.280 120.570 -0.287 0.000 2.530 110 I HA 0.482 4.652 4.170 0.000 0.000 0.297 110 I C -1.072 174.783 176.117 -0.436 0.000 1.011 110 I CA -0.641 60.532 61.300 -0.210 0.000 1.107 110 I CB 1.259 39.179 38.000 -0.134 0.000 1.285 110 I HN 0.294 nan 8.210 nan 0.000 0.436 111 F N 4.355 124.323 119.950 0.029 0.000 2.536 111 F HA 0.379 4.906 4.527 0.000 0.000 0.322 111 F C -0.197 175.658 175.800 0.092 0.000 1.144 111 F CA -0.811 57.231 58.000 0.070 0.000 0.924 111 F CB 1.895 40.903 39.000 0.013 0.000 1.181 111 F HN -0.044 nan 8.300 nan 0.000 0.438 112 V N 3.176 123.273 119.914 0.304 0.000 2.372 112 V HA 0.014 4.134 4.120 0.000 0.000 0.261 112 V C 0.214 176.488 176.094 0.300 0.000 1.055 112 V CA -0.175 62.269 62.300 0.240 0.000 0.930 112 V CB 0.520 32.500 31.823 0.261 0.000 1.031 112 V HN 1.018 nan 8.190 nan 0.000 0.479 113 C N 4.199 123.621 119.300 0.203 0.000 2.559 113 C HA 0.609 5.069 4.460 0.000 0.000 0.300 113 C C 1.244 176.244 174.990 0.016 0.000 1.288 113 C CA 0.125 59.286 59.018 0.239 0.000 1.699 113 C CB -1.919 26.009 27.740 0.314 0.000 1.819 113 C HN 1.167 nan 8.230 nan 0.000 0.600 114 G N -0.858 107.666 108.800 -0.459 0.000 2.406 114 G HA2 0.484 4.444 3.960 0.000 0.000 0.680 114 G HA3 0.484 4.444 3.960 0.000 0.000 0.680 114 G C -0.457 174.139 174.900 -0.507 0.000 1.338 114 G CA -0.147 44.489 45.100 -0.774 0.000 0.941 114 G HN 1.483 nan 8.290 nan 0.000 0.633 115 G N -0.468 108.116 108.800 -0.359 0.000 3.400 115 G HA2 0.428 4.388 3.960 0.000 0.000 0.679 115 G HA3 0.428 4.388 3.960 0.000 0.000 0.679 115 G C 0.455 175.362 174.900 0.012 0.000 1.239 115 G CA 0.681 45.724 45.100 -0.094 0.000 1.049 115 G HN 1.706 nan 8.290 nan 0.000 0.539 116 E N 1.467 121.775 120.200 0.179 0.000 2.086 116 E HA -0.278 4.072 4.350 0.000 0.000 0.200 116 E C 2.714 179.425 176.600 0.185 0.000 1.012 116 E CA 2.945 59.510 56.400 0.276 0.000 0.812 116 E CB -0.091 29.730 29.700 0.201 0.000 0.743 116 E HN 1.073 nan 8.360 nan 0.000 0.453 117 S N 0.654 116.416 115.700 0.104 0.000 2.359 117 S HA -0.209 4.261 4.470 0.000 0.000 0.223 117 S C 2.047 176.690 174.600 0.072 0.000 1.039 117 S CA 1.547 59.792 58.200 0.076 0.000 1.042 117 S CB -0.552 62.681 63.200 0.055 0.000 0.915 117 S HN 0.331 nan 8.310 nan 0.000 0.439 118 I N 0.538 121.125 120.570 0.028 0.000 2.286 118 I HA -0.079 4.091 4.170 0.000 0.000 0.248 118 I C 2.431 178.600 176.117 0.086 0.000 1.115 118 I CA 1.105 62.414 61.300 0.016 0.000 1.392 118 I CB -1.708 36.249 38.000 -0.072 0.000 1.065 118 I HN 0.235 nan 8.210 nan 0.000 0.418 119 Y N 1.183 121.558 120.300 0.126 0.000 2.089 119 Y HA -0.194 4.356 4.550 0.000 0.000 0.282 119 Y C 2.937 178.851 175.900 0.024 0.000 1.139 119 Y CA 1.629 59.807 58.100 0.131 0.000 1.123 119 Y CB -0.994 37.588 38.460 0.202 0.000 0.980 119 Y HN 0.063 nan 8.280 nan 0.000 0.493 120 R N 0.269 120.869 120.500 0.166 0.000 2.119 120 R HA -0.222 4.118 4.340 0.000 0.000 0.246 120 R C 1.648 177.974 176.300 0.043 0.000 1.146 120 R CA 2.222 58.343 56.100 0.036 0.000 0.962 120 R CB -0.311 30.007 30.300 0.030 0.000 0.863 120 R HN 0.300 nan 8.270 nan 0.000 0.442 121 D N -0.356 120.093 120.400 0.082 0.000 2.123 121 D HA -0.058 4.582 4.640 0.000 0.000 0.200 121 D C 1.713 178.080 176.300 0.112 0.000 0.976 121 D CA 1.391 55.440 54.000 0.083 0.000 0.831 121 D CB -0.257 40.609 40.800 0.110 0.000 0.974 121 D HN 0.376 nan 8.370 nan 0.000 0.469 122 A N 0.858 123.792 122.820 0.191 0.000 1.908 122 A HA -0.153 4.167 4.320 0.000 0.000 0.218 122 A C 2.063 179.739 177.584 0.153 0.000 1.181 122 A CA 0.986 53.195 52.037 0.287 0.000 0.627 122 A CB -0.539 18.642 19.000 0.301 0.000 0.818 122 A HN 0.144 nan 8.150 nan 0.000 0.445 123 L N -0.221 121.060 121.223 0.098 0.000 2.005 123 L HA -0.126 4.214 4.340 0.000 0.000 0.207 123 L C 2.409 179.269 176.870 -0.016 0.000 1.072 123 L CA 2.325 57.200 54.840 0.058 0.000 0.744 123 L CB -1.463 40.586 42.059 -0.017 0.000 0.895 123 L HN 0.525 nan 8.230 nan 0.000 0.433 124 K N -0.065 120.305 120.400 -0.049 0.000 2.089 124 K HA -0.218 4.102 4.320 0.000 0.000 0.210 124 K C 0.842 177.335 176.600 -0.180 0.000 1.048 124 K CA 1.852 58.087 56.287 -0.086 0.000 0.926 124 K CB 0.046 32.509 32.500 -0.062 0.000 0.714 124 K HN 0.253 nan 8.250 nan 0.000 0.448 125 D N 0.399 120.596 120.400 -0.338 0.000 2.336 125 D HA -0.009 4.631 4.640 0.000 0.000 0.228 125 D C -0.471 175.325 176.300 -0.841 0.000 1.120 125 D CA 0.154 53.746 54.000 -0.681 0.000 0.839 125 D CB -0.499 39.634 40.800 -1.111 0.000 0.932 125 D HN 0.313 nan 8.370 nan 0.000 0.509 126 N N -0.060 118.405 118.700 -0.392 0.000 2.714 126 N HA -0.235 4.505 4.740 0.000 0.000 0.252 126 N C 0.114 175.565 175.510 -0.099 0.000 1.014 126 N CA -0.095 52.846 53.050 -0.181 0.000 0.735 126 N CB -0.870 37.535 38.487 -0.136 0.000 0.924 126 N HN 0.257 nan 8.380 nan 0.000 0.540 127 F N -0.929 119.067 119.950 0.077 0.000 2.530 127 F HA 0.130 4.657 4.527 0.000 0.000 0.292 127 F C 1.423 177.276 175.800 0.089 0.000 1.109 127 F CA -0.306 57.730 58.000 0.060 0.000 1.450 127 F CB 0.480 39.507 39.000 0.044 0.000 1.114 127 F HN 0.083 nan 8.300 nan 0.000 0.560 128 V N 0.772 120.887 119.914 0.335 0.000 2.509 128 V HA 0.161 4.281 4.120 0.000 0.000 0.284 128 V C 0.202 176.512 176.094 0.360 0.000 1.047 128 V CA -0.248 62.246 62.300 0.323 0.000 0.952 128 V CB 1.289 33.310 31.823 0.331 0.000 0.988 128 V HN 0.082 nan 8.190 nan 0.000 0.469 129 D N 4.660 125.217 120.400 0.262 0.000 2.324 129 D HA 0.167 4.807 4.640 0.000 0.000 0.212 129 D C 0.814 177.311 176.300 0.327 0.000 0.984 129 D CA 0.687 54.808 54.000 0.201 0.000 0.885 129 D CB 0.436 41.294 40.800 0.097 0.000 0.996 129 D HN 0.594 nan 8.370 nan 0.000 0.505 130 R N -0.038 120.652 120.500 0.316 0.000 2.836 130 R HA 0.648 4.988 4.340 0.000 0.000 0.269 130 R C -1.527 174.876 176.300 0.171 0.000 1.010 130 R CA -0.579 55.673 56.100 0.254 0.000 0.930 130 R CB 1.866 32.195 30.300 0.050 0.000 1.218 130 R HN -0.164 nan 8.270 nan 0.000 0.473 131 I N 2.528 123.144 120.570 0.076 0.000 2.512 131 I HA 0.269 4.439 4.170 0.000 0.000 0.287 131 I C -1.449 174.726 176.117 0.095 0.000 1.069 131 I CA -0.679 60.665 61.300 0.073 0.000 1.056 131 I CB 1.998 39.962 38.000 -0.061 0.000 1.229 131 I HN 0.585 nan 8.210 nan 0.000 0.429 132 Y N 6.544 127.017 120.300 0.289 0.000 2.434 132 Y HA 0.401 4.951 4.550 0.000 0.000 0.341 132 Y C -0.156 175.913 175.900 0.281 0.000 0.965 132 Y CA -0.467 57.855 58.100 0.369 0.000 1.205 132 Y CB 1.216 39.941 38.460 0.441 0.000 1.121 132 Y HN 0.336 nan 8.280 nan 0.000 0.507 133 L N 4.395 125.850 121.223 0.388 0.000 2.298 133 L HA 0.500 4.841 4.340 0.000 0.000 0.284 133 L C -0.718 176.262 176.870 0.184 0.000 1.013 133 L CA -0.252 54.699 54.840 0.185 0.000 0.824 133 L CB 1.272 43.425 42.059 0.158 0.000 1.221 133 L HN 0.514 nan 8.230 nan 0.000 0.418 134 T N 5.669 120.274 114.554 0.086 0.000 2.738 134 T HA 0.382 4.732 4.350 0.000 0.000 0.298 134 T C 0.157 174.768 174.700 -0.149 0.000 0.962 134 T CA -0.403 61.641 62.100 -0.093 0.000 0.972 134 T CB 0.258 69.066 68.868 -0.101 0.000 0.928 134 T HN 0.511 nan 8.240 nan 0.000 0.474 135 R N 2.529 122.940 120.500 -0.148 0.000 2.248 135 R HA 0.437 4.777 4.340 0.000 0.000 0.328 135 R C -0.562 175.620 176.300 -0.196 0.000 1.067 135 R CA -0.510 55.513 56.100 -0.129 0.000 0.924 135 R CB 0.658 30.931 30.300 -0.045 0.000 1.013 135 R HN 0.349 nan 8.270 nan 0.000 0.454 136 V N 2.218 121.938 119.914 -0.322 0.000 2.435 136 V HA 0.276 4.396 4.120 0.000 0.000 0.290 136 V C 0.759 176.719 176.094 -0.224 0.000 1.030 136 V CA -0.697 61.332 62.300 -0.452 0.000 0.881 136 V CB 1.623 32.723 31.823 -1.205 0.000 0.983 136 V HN 0.885 nan 8.190 nan 0.000 0.445 137 A N 6.538 129.324 122.820 -0.057 0.000 2.728 137 A HA 0.533 4.853 4.320 0.000 0.000 0.258 137 A C 0.234 177.995 177.584 0.296 0.000 1.454 137 A CA -0.044 52.086 52.037 0.155 0.000 1.146 137 A CB -0.873 18.258 19.000 0.218 0.000 0.985 137 A HN 0.850 nan 8.150 nan 0.000 0.603 138 L N -3.590 117.720 121.223 0.146 0.000 2.404 138 L HA 0.807 5.147 4.340 0.000 0.000 0.272 138 L C -0.113 176.849 176.870 0.154 0.000 0.980 138 L CA -0.667 54.314 54.840 0.236 0.000 0.836 138 L CB 1.832 44.015 42.059 0.208 0.000 1.238 138 L HN 0.087 nan 8.230 nan 0.000 0.408 139 E N 1.051 121.263 120.200 0.019 0.000 2.601 139 E HA 0.136 4.486 4.350 0.000 0.000 0.219 139 E C -0.525 176.113 176.600 0.063 0.000 0.964 139 E CA 0.246 56.611 56.400 -0.058 0.000 1.050 139 E CB 0.640 29.957 29.700 -0.638 0.000 1.068 139 E HN 0.867 nan 8.360 nan 0.000 0.496 140 D N 0.820 121.269 120.400 0.083 0.000 3.088 140 D HA 0.259 4.899 4.640 0.000 0.000 0.310 140 D C -0.273 175.999 176.300 -0.048 0.000 1.351 140 D CA -0.057 53.966 54.000 0.039 0.000 0.921 140 D CB 0.309 41.157 40.800 0.080 0.000 1.045 140 D HN 0.265 nan 8.370 nan 0.000 0.504 141 I N -4.029 116.424 120.570 -0.195 0.000 3.074 141 I HA 0.508 4.678 4.170 0.000 0.000 0.310 141 I C -0.420 175.333 176.117 -0.606 0.000 1.153 141 I CA -1.167 59.932 61.300 -0.335 0.000 0.993 141 I CB 2.147 39.948 38.000 -0.331 0.000 1.237 141 I HN -0.278 nan 8.210 nan 0.000 0.443 142 E N 1.839 121.769 120.200 -0.450 0.000 2.384 142 E HA 0.333 4.683 4.350 0.000 0.000 0.266 142 E C -1.769 174.507 176.600 -0.541 0.000 1.012 142 E CA 0.154 56.331 56.400 -0.371 0.000 0.901 142 E CB 0.776 30.368 29.700 -0.180 0.000 0.967 142 E HN 0.353 nan 8.360 nan 0.000 0.435 143 F N 1.314 121.236 119.950 -0.047 0.000 2.565 143 F HA 0.161 4.688 4.527 0.000 0.000 0.313 143 F C 0.489 176.169 175.800 -0.200 0.000 1.091 143 F CA -0.947 56.938 58.000 -0.192 0.000 0.915 143 F CB 1.634 40.448 39.000 -0.311 0.000 1.208 143 F HN 0.380 nan 8.300 nan 0.000 0.453 144 D N -1.799 118.564 120.400 -0.062 0.000 2.520 144 D HA 0.180 4.820 4.640 0.000 0.000 0.223 144 D C -0.197 176.043 176.300 -0.100 0.000 1.186 144 D CA 0.103 54.088 54.000 -0.024 0.000 0.821 144 D CB 0.441 41.246 40.800 0.008 0.000 1.072 144 D HN 0.291 nan 8.370 nan 0.000 0.518 145 T N -0.161 114.192 114.554 -0.335 0.000 2.886 145 T HA 0.536 4.887 4.350 0.000 0.000 0.292 145 T C -1.404 172.994 174.700 -0.503 0.000 1.012 145 T CA -0.482 61.484 62.100 -0.223 0.000 0.982 145 T CB 1.557 70.378 68.868 -0.079 0.000 1.018 145 T HN -0.045 nan 8.240 nan 0.000 0.451 146 Y N 0.457 120.789 120.300 0.053 0.000 2.605 146 Y HA 0.657 5.208 4.550 0.000 0.000 0.343 146 Y C -0.681 175.288 175.900 0.114 0.000 1.036 146 Y CA -1.536 56.580 58.100 0.026 0.000 1.065 146 Y CB 1.537 39.987 38.460 -0.018 0.000 1.288 146 Y HN 0.706 nan 8.280 nan 0.000 0.481 147 F N 5.558 125.550 119.950 0.070 0.000 2.404 147 F HA 0.540 5.067 4.527 0.000 0.000 0.354 147 F C -2.172 173.596 175.800 -0.054 0.000 1.122 147 F CA -2.474 55.484 58.000 -0.071 0.000 1.080 147 F CB 0.947 39.813 39.000 -0.223 0.000 1.131 147 F HN 0.231 nan 8.300 nan 0.000 0.471 148 P HA -0.060 nan 4.420 nan 0.000 0.270 148 P C -0.927 176.041 177.300 -0.552 0.000 1.227 148 P CA -0.046 62.777 63.100 -0.462 0.000 0.788 148 P CB 0.582 32.042 31.700 -0.400 0.000 0.926 149 E N 0.847 120.861 120.200 -0.309 0.000 2.384 149 E HA 0.152 4.502 4.350 0.000 0.000 0.266 149 E C 0.372 176.804 176.600 -0.281 0.000 1.012 149 E CA -0.198 56.061 56.400 -0.235 0.000 0.901 149 E CB 0.226 29.844 29.700 -0.135 0.000 0.967 149 E HN 0.357 nan 8.360 nan 0.000 0.435 150 I N 5.839 126.249 120.570 -0.267 0.000 2.581 150 I HA -0.002 4.168 4.170 0.000 0.000 0.285 150 I C -1.523 174.547 176.117 -0.078 0.000 1.129 150 I CA -1.391 59.743 61.300 -0.277 0.000 1.397 150 I CB -0.021 37.731 38.000 -0.413 0.000 1.399 150 I HN 0.130 nan 8.210 nan 0.000 0.537 151 P HA 0.013 nan 4.420 nan 0.000 0.266 151 P C 0.259 177.674 177.300 0.191 0.000 1.195 151 P CA -0.046 63.125 63.100 0.118 0.000 0.768 151 P CB 0.720 32.521 31.700 0.168 0.000 0.838 152 E N 0.803 121.067 120.200 0.107 0.000 2.284 152 E HA -0.193 4.158 4.350 0.000 0.000 0.200 152 E C 1.532 178.189 176.600 0.095 0.000 1.008 152 E CA 1.912 58.371 56.400 0.100 0.000 0.829 152 E CB -0.392 29.340 29.700 0.055 0.000 0.744 152 E HN 0.665 nan 8.360 nan 0.000 0.491 153 T N -1.466 113.122 114.554 0.056 0.000 3.098 153 T HA -0.082 4.268 4.350 0.000 0.000 0.266 153 T C 0.341 174.937 174.700 -0.173 0.000 1.145 153 T CA 0.293 62.344 62.100 -0.081 0.000 1.092 153 T CB -0.218 68.543 68.868 -0.179 0.000 0.908 153 T HN -0.099 nan 8.240 nan 0.000 0.526 154 F N 0.960 120.955 119.950 0.076 0.000 2.436 154 F HA 0.652 5.179 4.527 0.000 0.000 0.340 154 F C -0.022 175.910 175.800 0.220 0.000 1.113 154 F CA -1.434 56.651 58.000 0.141 0.000 1.022 154 F CB 1.446 40.524 39.000 0.130 0.000 1.128 154 F HN -0.041 nan 8.300 nan 0.000 0.466 155 L N 5.524 126.987 121.223 0.400 0.000 2.381 155 L HA 0.516 4.856 4.340 0.000 0.000 0.268 155 L C -2.421 174.574 176.870 0.209 0.000 0.997 155 L CA -2.222 52.794 54.840 0.294 0.000 0.818 155 L CB 2.722 44.867 42.059 0.143 0.000 1.310 155 L HN 0.326 nan 8.230 nan 0.000 0.416 156 P HA 0.040 nan 4.420 nan 0.000 0.276 156 P C 0.143 177.340 177.300 -0.172 0.000 1.230 156 P CA -0.093 62.722 63.100 -0.475 0.000 0.776 156 P CB 1.682 32.986 31.700 -0.659 0.000 0.888 157 V N 0.534 120.383 119.914 -0.109 0.000 3.432 157 V HA 0.418 4.538 4.120 0.000 0.000 0.298 157 V C -0.363 175.804 176.094 0.122 0.000 1.464 157 V CA 0.009 62.325 62.300 0.027 0.000 1.046 157 V CB -0.783 31.095 31.823 0.091 0.000 0.887 157 V HN 0.485 nan 8.190 nan 0.000 0.441 158 Y N 0.303 120.553 120.300 -0.083 0.000 2.521 158 Y HA 0.711 5.261 4.550 0.000 0.000 0.332 158 Y C -1.307 174.594 175.900 0.002 0.000 1.121 158 Y CA -1.228 56.866 58.100 -0.011 0.000 1.037 158 Y CB 2.133 40.625 38.460 0.054 0.000 1.330 158 Y HN 0.164 nan 8.280 nan 0.000 0.452 159 M N 6.435 125.554 119.600 -0.801 0.000 2.164 159 M HA 0.384 4.864 4.480 0.000 0.000 0.260 159 M C -1.158 174.727 176.300 -0.690 0.000 0.974 159 M CA -0.443 54.549 55.300 -0.514 0.000 1.020 159 M CB 1.206 33.763 32.600 -0.072 0.000 1.903 159 M HN 0.820 nan 8.290 nan 0.000 0.469 160 S N 3.423 118.756 115.700 -0.610 0.000 2.606 160 S HA 0.302 4.772 4.470 0.000 0.000 0.257 160 S C 0.003 174.512 174.600 -0.151 0.000 1.327 160 S CA -0.498 57.581 58.200 -0.201 0.000 0.984 160 S CB 0.622 64.041 63.200 0.366 0.000 0.941 160 S HN 0.816 nan 8.310 nan 0.000 0.576 161 Q N -0.025 119.680 119.800 -0.158 0.000 2.500 161 Q HA 0.339 4.679 4.340 0.000 0.000 0.215 161 Q C -0.639 175.051 176.000 -0.516 0.000 1.062 161 Q CA -0.514 55.108 55.803 -0.302 0.000 0.996 161 Q CB -0.177 28.459 28.738 -0.170 0.000 1.239 161 Q HN 0.622 nan 8.270 nan 0.000 0.578 162 T N 1.119 115.356 114.554 -0.529 0.000 2.889 162 T HA 0.477 4.827 4.350 0.000 0.000 0.291 162 T C -0.857 173.473 174.700 -0.617 0.000 0.995 162 T CA -0.267 61.560 62.100 -0.456 0.000 1.092 162 T CB 0.167 68.886 68.868 -0.248 0.000 0.954 162 T HN 0.360 nan 8.240 nan 0.000 0.506 163 F N 0.572 120.275 119.950 -0.411 0.000 2.579 163 F HA 0.623 5.150 4.527 0.000 0.000 0.324 163 F C 0.356 175.858 175.800 -0.497 0.000 1.058 163 F CA -0.945 56.774 58.000 -0.468 0.000 0.944 163 F CB 1.405 40.025 39.000 -0.633 0.000 1.245 163 F HN 0.548 nan 8.300 nan 0.000 0.477 164 C N 0.973 120.296 119.300 0.038 0.000 2.507 164 C HA 0.895 5.355 4.460 0.000 0.000 0.319 164 C C -0.960 174.220 174.990 0.316 0.000 1.208 164 C CA -0.032 59.084 59.018 0.163 0.000 1.619 164 C CB 0.794 28.593 27.740 0.099 0.000 2.230 164 C HN 0.854 nan 8.230 nan 0.000 0.492 165 T N 4.687 119.456 114.554 0.358 0.000 3.293 165 T HA 0.386 4.736 4.350 0.000 0.000 0.320 165 T C -0.580 174.208 174.700 0.147 0.000 0.995 165 T CA -0.568 61.684 62.100 0.253 0.000 1.041 165 T CB 0.995 70.011 68.868 0.248 0.000 1.058 165 T HN 0.852 nan 8.240 nan 0.000 0.453 166 K N 2.847 123.310 120.400 0.105 0.000 3.077 166 K HA -0.261 4.059 4.320 0.000 0.000 0.264 166 K C 0.338 176.978 176.600 0.067 0.000 1.008 166 K CA 0.830 57.161 56.287 0.073 0.000 0.740 166 K CB -1.666 30.874 32.500 0.066 0.000 1.273 166 K HN 0.936 nan 8.250 nan 0.000 0.477 167 N N -1.274 117.469 118.700 0.070 0.000 2.828 167 N HA -0.213 4.527 4.740 0.000 0.000 0.248 167 N C -0.429 175.123 175.510 0.069 0.000 1.044 167 N CA 0.964 54.044 53.050 0.049 0.000 0.851 167 N CB -0.652 37.843 38.487 0.014 0.000 1.136 167 N HN 0.373 nan 8.380 nan 0.000 0.572 168 I N 1.100 121.736 120.570 0.111 0.000 2.331 168 I HA 0.193 4.363 4.170 0.000 0.000 0.292 168 I C 0.412 176.665 176.117 0.227 0.000 0.998 168 I CA -0.268 61.106 61.300 0.125 0.000 1.267 168 I CB 1.553 39.593 38.000 0.067 0.000 1.386 168 I HN -0.038 nan 8.210 nan 0.000 0.476 169 S N 5.681 121.486 115.700 0.176 0.000 2.586 169 S HA 0.622 5.092 4.470 0.000 0.000 0.274 169 S C -0.908 173.823 174.600 0.219 0.000 1.281 169 S CA -0.343 57.949 58.200 0.153 0.000 1.035 169 S CB 0.910 64.169 63.200 0.098 0.000 0.962 169 S HN 0.508 nan 8.310 nan 0.000 0.512 170 Y N -1.089 119.175 120.300 -0.060 0.000 2.565 170 Y HA 0.613 5.163 4.550 0.000 0.000 0.330 170 Y C -1.184 174.614 175.900 -0.171 0.000 1.150 170 Y CA -1.297 56.695 58.100 -0.179 0.000 1.055 170 Y CB 0.583 38.853 38.460 -0.317 0.000 1.337 170 Y HN 0.391 nan 8.280 nan 0.000 0.457 171 D N 1.094 121.387 120.400 -0.179 0.000 2.506 171 D HA 0.587 5.227 4.640 0.000 0.000 0.254 171 D C -1.515 174.550 176.300 -0.392 0.000 1.089 171 D CA -0.256 53.642 54.000 -0.170 0.000 1.050 171 D CB 2.030 42.788 40.800 -0.070 0.000 1.221 171 D HN 0.447 nan 8.370 nan 0.000 0.589 172 F N 0.668 120.668 119.950 0.084 0.000 2.617 172 F HA 0.345 4.872 4.527 0.000 0.000 0.325 172 F C -0.084 175.810 175.800 0.158 0.000 1.179 172 F CA -0.774 57.281 58.000 0.091 0.000 0.965 172 F CB 1.201 40.200 39.000 -0.001 0.000 1.232 172 F HN 0.047 nan 8.300 nan 0.000 0.461 173 M N 3.251 123.059 119.600 0.347 0.000 2.572 173 M HA 0.748 5.228 4.480 0.000 0.000 0.299 173 M C -1.619 174.880 176.300 0.332 0.000 1.205 173 M CA -0.825 54.636 55.300 0.267 0.000 0.876 173 M CB 3.069 35.684 32.600 0.024 0.000 1.728 173 M HN 0.359 nan 8.290 nan 0.000 0.458 174 I N 2.146 122.854 120.570 0.230 0.000 2.378 174 I HA 0.486 4.657 4.170 0.000 0.000 0.291 174 I C -1.473 174.634 176.117 -0.016 0.000 0.992 174 I CA -0.409 60.968 61.300 0.128 0.000 1.154 174 I CB 1.491 39.545 38.000 0.089 0.000 1.315 174 I HN 0.552 nan 8.210 nan 0.000 0.448 175 F N 4.220 124.208 119.950 0.064 0.000 2.458 175 F HA 0.463 4.990 4.527 0.000 0.000 0.336 175 F C 0.316 176.247 175.800 0.218 0.000 1.114 175 F CA -0.594 57.494 58.000 0.148 0.000 0.987 175 F CB 1.512 40.591 39.000 0.131 0.000 1.130 175 F HN 0.387 nan 8.300 nan 0.000 0.458 176 E N 1.716 122.145 120.200 0.383 0.000 2.212 176 E HA 0.241 4.591 4.350 0.000 0.000 0.268 176 E C -0.783 175.952 176.600 0.225 0.000 0.902 176 E CA -0.962 55.612 56.400 0.290 0.000 0.779 176 E CB 1.426 31.208 29.700 0.136 0.000 1.172 176 E HN 0.394 nan 8.360 nan 0.000 0.409 177 K N 4.112 124.509 120.400 -0.006 0.000 2.111 177 K HA 0.061 4.381 4.320 0.000 0.000 0.249 177 K C -0.663 175.812 176.600 -0.207 0.000 1.157 177 K CA -0.046 55.955 56.287 -0.477 0.000 1.048 177 K CB -0.008 31.995 32.500 -0.828 0.000 1.498 177 K HN 0.438 nan 8.250 nan 0.000 0.344 178 Q N 0.946 120.684 119.800 -0.104 0.000 2.333 178 Q HA 0.478 4.818 4.340 0.000 0.000 0.266 178 Q C -0.886 175.082 176.000 -0.052 0.000 1.053 178 Q CA -0.909 54.863 55.803 -0.051 0.000 0.890 178 Q CB 1.649 30.388 28.738 0.003 0.000 1.337 178 Q HN 0.192 nan 8.270 nan 0.000 0.474 179 E N -0.512 119.669 120.200 -0.031 0.000 2.308 179 E HA 0.028 4.378 4.350 0.000 0.000 0.192 179 E C -1.873 174.715 176.600 -0.021 0.000 1.206 179 E CA 0.134 56.521 56.400 -0.023 0.000 0.463 179 E CB -0.497 29.185 29.700 -0.031 0.000 0.748 179 E HN 0.592 nan 8.360 nan 0.000 0.460 180 K N 2.007 122.398 120.400 -0.014 0.000 2.687 180 K HA 0.431 4.751 4.320 0.000 0.000 0.197 180 K C -0.117 176.480 176.600 -0.005 0.000 1.049 180 K CA -0.360 55.920 56.287 -0.012 0.000 1.030 180 K CB 0.212 32.704 32.500 -0.014 0.000 1.261 180 K HN 0.064 nan 8.250 nan 0.000 0.565 181 K N -0.169 120.229 120.400 -0.003 0.000 1.797 181 K HA 0.557 4.877 4.320 0.000 0.000 0.307 181 K C -0.256 176.344 176.600 -0.001 0.000 0.922 181 K CA -0.329 55.958 56.287 0.001 0.000 0.513 181 K CB 0.136 32.639 32.500 0.005 0.000 3.368 181 K HN 0.198 nan 8.250 nan 0.000 1.198 182 T N -2.397 112.157 114.554 0.001 0.000 2.654 182 T HA 0.064 4.414 4.350 0.000 0.000 0.243 182 T C -0.240 174.460 174.700 -0.001 0.000 2.213 182 T CA 0.002 62.101 62.100 -0.001 0.000 0.955 182 T CB -0.875 67.992 68.868 -0.003 0.000 2.347 182 T HN 0.619 nan 8.240 nan 0.000 0.371 183 L N 2.091 123.313 121.223 -0.003 0.000 2.013 183 L HA -0.009 4.331 4.340 0.000 0.000 0.239 183 L C 0.713 177.578 176.870 -0.009 0.000 1.100 183 L CA 3.345 58.182 54.840 -0.005 0.000 0.826 183 L CB -0.656 41.398 42.059 -0.009 0.000 0.921 183 L HN 1.199 nan 8.230 nan 0.000 0.445 184 Q N 0.029 119.821 119.800 -0.015 0.000 3.097 184 Q HA -0.199 4.141 4.340 0.000 0.000 0.068 184 Q C -0.660 175.311 176.000 -0.047 0.000 1.636 184 Q CA 1.002 56.791 55.803 -0.022 0.000 0.314 184 Q CB -1.224 27.509 28.738 -0.009 0.000 0.590 184 Q HN 0.657 nan 8.270 nan 0.000 0.321 185 N N 2.664 121.320 118.700 -0.073 0.000 2.513 185 N HA 0.092 4.832 4.740 0.000 0.000 0.268 185 N C 0.515 175.899 175.510 -0.210 0.000 1.180 185 N CA 0.606 53.576 53.050 -0.133 0.000 0.948 185 N CB 0.481 38.878 38.487 -0.149 0.000 1.083 185 N HN 0.732 nan 8.380 nan 0.000 0.455 186 C N 0.534 119.675 119.300 -0.265 0.000 2.464 186 C HA -0.007 4.453 4.460 0.000 0.000 0.278 186 C C 0.864 175.370 174.990 -0.805 0.000 1.375 186 C CA -0.099 58.719 59.018 -0.334 0.000 1.761 186 C CB -0.834 26.802 27.740 -0.173 0.000 1.944 186 C HN 0.657 nan 8.230 nan 0.000 0.509 187 D N 1.810 121.462 120.400 -1.247 0.000 2.412 187 D HA 0.020 4.660 4.640 0.000 0.000 0.257 187 D C -1.064 174.796 176.300 -0.733 0.000 1.217 187 D CA -1.706 51.281 54.000 -1.688 0.000 0.897 187 D CB 0.828 40.919 40.800 -1.182 0.000 1.132 187 D HN 0.242 nan 8.370 nan 0.000 0.493 188 P HA -0.062 nan 4.420 nan 0.000 0.230 188 P C 0.774 178.078 177.300 0.007 0.000 1.158 188 P CA 0.439 63.410 63.100 -0.215 0.000 0.769 188 P CB 0.278 31.871 31.700 -0.178 0.000 0.807 189 A N 0.222 122.982 122.820 -0.100 0.000 2.016 189 A HA -0.029 4.291 4.320 0.000 0.000 0.217 189 A C 1.549 179.114 177.584 -0.033 0.000 1.162 189 A CA 0.371 52.388 52.037 -0.034 0.000 0.662 189 A CB -0.537 18.439 19.000 -0.041 0.000 0.812 189 A HN 0.174 nan 8.150 nan 0.000 0.450 190 R N -2.012 118.441 120.500 -0.079 0.000 2.543 190 R HA 0.456 4.796 4.340 0.000 0.000 0.268 190 R C 1.067 177.359 176.300 -0.014 0.000 1.067 190 R CA 0.251 56.317 56.100 -0.056 0.000 1.142 190 R CB 0.204 30.448 30.300 -0.094 0.000 1.110 190 R HN 0.542 nan 8.270 nan 0.000 0.549 191 G N 0.179 108.974 108.800 -0.009 0.000 2.176 191 G HA2 -0.248 3.712 3.960 0.000 0.000 0.253 191 G HA3 -0.248 3.712 3.960 0.000 0.000 0.253 191 G C 0.827 175.730 174.900 0.006 0.000 0.979 191 G CA 0.079 45.184 45.100 0.007 0.000 0.641 191 G HN 0.508 nan 8.290 nan 0.000 0.530 192 Q N -0.313 119.489 119.800 0.002 0.000 2.062 192 Q HA 0.248 4.588 4.340 0.000 0.000 0.196 192 Q C 1.645 177.638 176.000 -0.011 0.000 0.967 192 Q CA 1.872 57.671 55.803 -0.008 0.000 0.832 192 Q CB -0.141 28.594 28.738 -0.005 0.000 0.899 192 Q HN 1.240 nan 8.270 nan 0.000 0.442 193 L N -3.217 118.001 121.223 -0.008 0.000 2.565 193 L HA 0.493 4.833 4.340 0.000 0.000 0.261 193 L C 0.503 177.369 176.870 -0.006 0.000 0.932 193 L CA -0.722 54.113 54.840 -0.008 0.000 0.878 193 L CB 1.906 43.960 42.059 -0.008 0.000 1.333 193 L HN -0.197 nan 8.230 nan 0.000 0.409 194 K N 1.601 121.998 120.400 -0.006 0.000 2.113 194 K HA -0.183 4.137 4.320 0.000 0.000 0.208 194 K C 1.862 178.460 176.600 -0.003 0.000 1.047 194 K CA 2.566 58.850 56.287 -0.005 0.000 0.928 194 K CB 0.038 32.535 32.500 -0.005 0.000 0.716 194 K HN 0.933 nan 8.250 nan 0.000 0.446 195 S N 0.910 116.609 115.700 -0.002 0.000 2.365 195 S HA -0.218 4.252 4.470 0.000 0.000 0.225 195 S C 1.999 176.600 174.600 0.003 0.000 1.039 195 S CA 1.623 59.824 58.200 0.001 0.000 1.033 195 S CB -0.755 62.445 63.200 0.000 0.000 0.887 195 S HN 0.339 nan 8.310 nan 0.000 0.447 196 I N 2.454 123.024 120.570 0.001 0.000 2.179 196 I HA -0.180 3.990 4.170 0.000 0.000 0.242 196 I C 2.355 178.473 176.117 0.002 0.000 1.088 196 I CA 1.700 63.001 61.300 0.002 0.000 1.357 196 I CB -0.678 37.322 38.000 -0.001 0.000 1.051 196 I HN 0.227 nan 8.210 nan 0.000 0.409 197 D N 1.115 121.513 120.400 -0.002 0.000 2.092 197 D HA -0.192 4.448 4.640 0.000 0.000 0.193 197 D C 1.785 178.086 176.300 0.001 0.000 0.994 197 D CA 1.443 55.440 54.000 -0.005 0.000 0.828 197 D CB -0.477 40.317 40.800 -0.011 0.000 0.963 197 D HN 0.275 nan 8.370 nan 0.000 0.450 198 D N -0.143 120.259 120.400 0.002 0.000 2.104 198 D HA -0.103 4.537 4.640 0.000 0.000 0.194 198 D C 2.069 178.377 176.300 0.013 0.000 0.994 198 D CA 1.280 55.284 54.000 0.006 0.000 0.830 198 D CB -0.666 40.137 40.800 0.004 0.000 0.959 198 D HN 0.150 nan 8.370 nan 0.000 0.452 199 T N 0.552 115.115 114.554 0.015 0.000 2.652 199 T HA -0.121 4.229 4.350 0.000 0.000 0.267 199 T C 2.243 176.964 174.700 0.035 0.000 1.039 199 T CA 1.019 63.133 62.100 0.025 0.000 1.153 199 T CB -0.498 68.384 68.868 0.022 0.000 0.863 199 T HN -0.037 nan 8.240 nan 0.000 0.428 200 V N 1.986 121.917 119.914 0.028 0.000 2.332 200 V HA -0.197 3.923 4.120 0.000 0.000 0.248 200 V C 2.379 178.497 176.094 0.041 0.000 1.055 200 V CA 1.836 64.156 62.300 0.034 0.000 1.038 200 V CB -0.616 31.219 31.823 0.020 0.000 0.651 200 V HN 0.434 nan 8.190 nan 0.000 0.450 201 D N -0.184 120.233 120.400 0.028 0.000 2.084 201 D HA -0.139 4.501 4.640 0.000 0.000 0.194 201 D C 2.019 178.340 176.300 0.035 0.000 0.990 201 D CA 1.124 55.140 54.000 0.027 0.000 0.826 201 D CB -0.315 40.493 40.800 0.014 0.000 0.971 201 D HN 0.220 nan 8.370 nan 0.000 0.453 202 L N 0.365 121.607 121.223 0.032 0.000 2.017 202 L HA -0.137 4.203 4.340 0.000 0.000 0.208 202 L C 2.343 179.246 176.870 0.055 0.000 1.073 202 L CA 1.002 55.859 54.840 0.030 0.000 0.745 202 L CB -0.991 41.082 42.059 0.023 0.000 0.894 202 L HN 0.080 nan 8.230 nan 0.000 0.432 203 L N -0.269 121.010 121.223 0.094 0.000 2.127 203 L HA -0.122 4.218 4.340 0.000 0.000 0.211 203 L C 2.381 179.387 176.870 0.226 0.000 1.089 203 L CA 1.968 56.924 54.840 0.194 0.000 0.757 203 L CB -1.514 40.653 42.059 0.181 0.000 0.899 203 L HN 0.338 nan 8.230 nan 0.000 0.434 204 G N -1.756 107.123 108.800 0.132 0.000 2.422 204 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 204 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 204 G C 1.520 176.474 174.900 0.089 0.000 1.140 204 G CA 0.555 45.724 45.100 0.115 0.000 0.775 204 G HN 0.453 nan 8.290 nan 0.000 0.545 205 E N -0.092 120.139 120.200 0.052 0.000 2.051 205 E HA 0.024 4.374 4.350 0.000 0.000 0.189 205 E C 2.450 179.038 176.600 -0.020 0.000 0.979 205 E CA 0.259 56.668 56.400 0.015 0.000 0.803 205 E CB -0.050 29.649 29.700 -0.001 0.000 0.761 205 E HN 0.435 nan 8.360 nan 0.000 0.451 206 I N 0.544 121.077 120.570 -0.062 0.000 2.058 206 I HA -0.228 3.943 4.170 0.000 0.000 0.235 206 I C 0.919 176.864 176.117 -0.285 0.000 1.053 206 I CA 0.972 62.130 61.300 -0.237 0.000 1.313 206 I CB -0.269 37.486 38.000 -0.408 0.000 1.039 206 I HN -0.065 nan 8.210 nan 0.000 0.396 207 F N -0.151 119.804 119.950 0.008 0.000 2.368 207 F HA 0.399 4.926 4.527 0.000 0.000 0.308 207 F C 1.207 177.013 175.800 0.011 0.000 1.198 207 F CA 0.175 58.181 58.000 0.010 0.000 1.130 207 F CB 0.151 39.158 39.000 0.012 0.000 1.300 207 F HN -0.024 nan 8.300 nan 0.000 0.537 208 G N -0.090 108.835 108.800 0.210 0.000 2.710 208 G HA2 0.202 4.162 3.960 0.000 0.000 0.198 208 G HA3 0.202 4.162 3.960 0.000 0.000 0.198 208 G C 0.574 175.538 174.900 0.106 0.000 1.797 208 G CA -0.314 44.857 45.100 0.118 0.000 0.759 208 G HN 0.368 nan 8.290 nan 0.000 0.808 209 I N 1.589 122.206 120.570 0.079 0.000 3.176 209 I HA 0.137 4.308 4.170 0.000 0.000 0.275 209 I C 2.513 178.670 176.117 0.067 0.000 1.298 209 I CA 0.490 61.826 61.300 0.060 0.000 1.445 209 I CB -0.258 37.768 38.000 0.043 0.000 1.075 209 I HN 0.147 nan 8.210 nan 0.000 0.482 210 R N 0.792 121.350 120.500 0.097 0.000 2.115 210 R HA -0.018 4.322 4.340 0.000 0.000 0.226 210 R C 1.200 177.512 176.300 0.021 0.000 1.100 210 R CA 0.502 56.653 56.100 0.085 0.000 0.980 210 R CB -0.109 30.297 30.300 0.177 0.000 0.875 210 R HN 0.228 nan 8.270 nan 0.000 0.445 211 K N 1.681 122.109 120.400 0.046 0.000 2.310 211 K HA 0.039 4.360 4.320 0.000 0.000 0.290 211 K C 1.000 177.619 176.600 0.031 0.000 1.077 211 K CA -0.056 56.223 56.287 -0.013 0.000 0.922 211 K CB 0.785 33.306 32.500 0.036 0.000 1.057 211 K HN -0.045 nan 8.250 nan 0.000 0.479 212 M N 3.777 123.391 119.600 0.024 0.000 2.108 212 M HA -0.194 4.287 4.480 0.000 0.000 0.257 212 M C 1.673 178.068 176.300 0.158 0.000 1.071 212 M CA 2.443 57.800 55.300 0.095 0.000 1.093 212 M CB -0.358 32.283 32.600 0.068 0.000 1.345 212 M HN 0.964 nan 8.290 nan 0.000 0.403 213 G N -0.215 108.639 108.800 0.090 0.000 2.503 213 G HA2 -0.299 3.661 3.960 0.000 0.000 0.221 213 G HA3 -0.299 3.661 3.960 0.000 0.000 0.221 213 G C 1.039 176.012 174.900 0.122 0.000 1.131 213 G CA 1.572 46.734 45.100 0.104 0.000 0.756 213 G HN 0.510 nan 8.290 nan 0.000 0.572 214 N N -0.106 118.648 118.700 0.091 0.000 2.453 214 N HA 0.020 4.760 4.740 0.000 0.000 0.183 214 N C 2.132 177.673 175.510 0.051 0.000 1.041 214 N CA 0.383 53.475 53.050 0.070 0.000 0.900 214 N CB -0.082 38.443 38.487 0.064 0.000 0.961 214 N HN 0.310 nan 8.380 nan 0.000 0.443 215 R N -0.726 119.810 120.500 0.060 0.000 2.276 215 R HA 0.124 4.464 4.340 0.000 0.000 0.196 215 R C -0.018 176.145 176.300 -0.228 0.000 0.961 215 R CA 0.536 56.605 56.100 -0.052 0.000 1.024 215 R CB 0.235 30.511 30.300 -0.041 0.000 0.940 215 R HN 0.387 nan 8.270 nan 0.000 0.480 216 H N 0.553 119.634 119.070 0.018 0.000 2.551 216 H HA 0.215 4.771 4.556 0.000 0.000 0.238 216 H C -0.502 174.830 175.328 0.006 0.000 1.345 216 H CA -0.356 55.696 56.048 0.006 0.000 1.105 216 H CB 0.408 30.175 29.762 0.008 0.000 1.805 216 H HN -0.077 nan 8.280 nan 0.000 0.553 217 K N 0.871 121.308 120.400 0.061 0.000 2.485 217 K HA -0.004 4.316 4.320 0.000 0.000 0.277 217 K C -0.024 176.601 176.600 0.041 0.000 0.990 217 K CA 0.158 56.481 56.287 0.061 0.000 0.994 217 K CB 0.970 33.486 32.500 0.026 0.000 0.906 217 K HN 0.130 nan 8.250 nan 0.000 0.488 218 F N 3.647 123.557 119.950 -0.066 0.000 2.443 218 F HA 0.164 4.691 4.527 0.000 0.000 0.353 218 F C -1.794 173.894 175.800 -0.186 0.000 1.101 218 F CA -2.034 55.886 58.000 -0.135 0.000 1.226 218 F CB 0.637 39.539 39.000 -0.163 0.000 1.140 218 F HN 0.353 nan 8.300 nan 0.000 0.557 219 P HA -0.071 nan 4.420 nan 0.000 0.261 219 P C -1.222 176.003 177.300 -0.124 0.000 1.173 219 P CA 0.277 63.187 63.100 -0.316 0.000 0.760 219 P CB 0.398 31.795 31.700 -0.505 0.000 0.783 220 K N 2.281 122.646 120.400 -0.058 0.000 2.326 220 K HA -0.017 4.303 4.320 0.000 0.000 0.275 220 K C 1.461 178.066 176.600 0.008 0.000 1.018 220 K CA 0.086 56.363 56.287 -0.016 0.000 0.962 220 K CB 0.224 32.716 32.500 -0.013 0.000 0.953 220 K HN 0.433 nan 8.250 nan 0.000 0.475 221 E N 2.605 122.822 120.200 0.028 0.000 2.136 221 E HA -0.332 4.018 4.350 0.000 0.000 0.202 221 E C 1.014 177.668 176.600 0.091 0.000 1.019 221 E CA 1.957 58.407 56.400 0.083 0.000 0.819 221 E CB 0.158 29.890 29.700 0.054 0.000 0.739 221 E HN 0.674 nan 8.360 nan 0.000 0.458 222 E N 0.635 120.863 120.200 0.047 0.000 2.401 222 E HA -0.182 4.168 4.350 0.000 0.000 0.199 222 E C 1.837 178.458 176.600 0.036 0.000 1.023 222 E CA 1.287 57.708 56.400 0.035 0.000 0.859 222 E CB -0.404 29.304 29.700 0.014 0.000 0.780 222 E HN 0.696 nan 8.360 nan 0.000 0.523 223 I N -3.993 116.608 120.570 0.052 0.000 3.947 223 I HA 0.346 4.516 4.170 0.000 0.000 0.327 223 I C -0.231 175.956 176.117 0.117 0.000 1.519 223 I CA -0.894 60.432 61.300 0.044 0.000 1.122 223 I CB -0.003 37.996 38.000 -0.002 0.000 1.146 223 I HN -0.192 nan 8.210 nan 0.000 0.442 224 Y N 3.078 123.357 120.300 -0.034 0.000 2.331 224 Y HA 0.381 4.931 4.550 0.000 0.000 0.338 224 Y C 0.481 176.371 175.900 -0.017 0.000 0.992 224 Y CA -0.978 57.101 58.100 -0.035 0.000 1.121 224 Y CB 0.847 39.300 38.460 -0.012 0.000 1.184 224 Y HN 0.201 nan 8.280 nan 0.000 0.469 225 N N 3.261 121.862 118.700 -0.164 0.000 2.492 225 N HA -0.060 4.680 4.740 0.000 0.000 0.260 225 N C -0.415 174.980 175.510 -0.192 0.000 1.215 225 N CA 0.814 53.786 53.050 -0.131 0.000 0.923 225 N CB 0.761 39.213 38.487 -0.057 0.000 1.092 225 N HN 0.884 nan 8.380 nan 0.000 0.448 226 T N 3.493 118.003 114.554 -0.073 0.000 3.151 226 T HA -0.079 4.271 4.350 0.000 0.000 0.438 226 T C -1.830 172.780 174.700 -0.150 0.000 0.772 226 T CA 0.029 62.094 62.100 -0.059 0.000 2.200 226 T CB -0.848 68.035 68.868 0.025 0.000 1.653 226 T HN 0.634 nan 8.240 nan 0.000 0.581 227 P HA -0.158 nan 4.420 nan 0.000 0.217 227 P C 1.730 179.022 177.300 -0.014 0.000 1.148 227 P CA 1.432 64.538 63.100 0.011 0.000 0.828 227 P CB -0.056 31.700 31.700 0.093 0.000 0.783 228 S N -0.731 114.953 115.700 -0.026 0.000 2.419 228 S HA -0.091 4.379 4.470 0.000 0.000 0.233 228 S C 1.063 175.627 174.600 -0.059 0.000 1.016 228 S CA 0.704 58.892 58.200 -0.020 0.000 0.974 228 S CB -1.220 61.986 63.200 0.009 0.000 0.786 228 S HN 0.113 nan 8.310 nan 0.000 0.492 229 I N 2.539 123.034 120.570 -0.124 0.000 2.311 229 I HA 0.248 4.418 4.170 0.000 0.000 0.297 229 I C 1.562 177.540 176.117 -0.232 0.000 1.131 229 I CA -0.214 60.986 61.300 -0.166 0.000 1.289 229 I CB 0.384 38.235 38.000 -0.248 0.000 1.446 229 I HN 0.195 nan 8.210 nan 0.000 0.524 230 R N 4.413 124.781 120.500 -0.220 0.000 2.123 230 R HA 0.116 4.456 4.340 0.000 0.000 0.209 230 R C 0.861 176.788 176.300 -0.622 0.000 1.078 230 R CA 0.996 56.812 56.100 -0.474 0.000 1.028 230 R CB 0.289 30.145 30.300 -0.741 0.000 0.939 230 R HN 0.485 nan 8.270 nan 0.000 0.463 231 F N -1.386 118.562 119.950 -0.005 0.000 2.668 231 F HA 0.422 4.949 4.527 0.000 0.000 0.301 231 F C 0.962 176.796 175.800 0.057 0.000 1.106 231 F CA -0.250 57.758 58.000 0.014 0.000 1.289 231 F CB 1.691 40.700 39.000 0.014 0.000 1.006 231 F HN 0.064 nan 8.300 nan 0.000 0.535 232 G N 0.581 109.478 108.800 0.161 0.000 4.238 232 G HA2 0.146 4.106 3.960 0.000 0.000 0.292 232 G HA3 0.146 4.106 3.960 0.000 0.000 0.292 232 G C 0.304 175.183 174.900 -0.034 0.000 1.036 232 G CA -0.531 44.731 45.100 0.269 0.000 0.812 232 G HN 0.126 nan 8.290 nan 0.000 0.489 233 R N 0.972 121.347 120.500 -0.208 0.000 4.576 233 R HA 0.165 4.505 4.340 0.000 0.000 0.185 233 R C 0.770 176.995 176.300 -0.125 0.000 1.837 233 R CA -0.170 55.646 56.100 -0.474 0.000 1.520 233 R CB 0.353 30.114 30.300 -0.899 0.000 1.403 233 R HN 0.407 nan 8.270 nan 0.000 0.831 234 E N 0.720 120.878 120.200 -0.070 0.000 2.158 234 E HA -0.111 4.239 4.350 0.000 0.000 0.191 234 E C 0.352 176.832 176.600 -0.200 0.000 0.982 234 E CA 0.161 56.483 56.400 -0.130 0.000 0.823 234 E CB 0.269 29.930 29.700 -0.066 0.000 0.766 234 E HN 0.409 nan 8.360 nan 0.000 0.468 235 H N 0.062 119.071 119.070 -0.102 0.000 3.070 235 H HA -0.123 4.433 4.556 0.000 0.000 0.313 235 H C -0.094 175.112 175.328 -0.203 0.000 0.997 235 H CA 0.705 56.636 56.048 -0.195 0.000 1.438 235 H CB 0.275 29.815 29.762 -0.370 0.000 1.455 235 H HN 0.194 nan 8.280 nan 0.000 0.575 236 Y N 2.759 123.237 120.300 0.296 0.000 2.639 236 Y HA -0.135 4.415 4.550 0.000 0.000 0.297 236 Y C 2.340 178.472 175.900 0.386 0.000 1.151 236 Y CA 1.016 59.285 58.100 0.281 0.000 1.335 236 Y CB 0.038 38.647 38.460 0.249 0.000 0.994 236 Y HN 0.708 nan 8.280 nan 0.000 0.548 237 E N -0.254 120.161 120.200 0.357 0.000 2.338 237 E HA -0.165 4.186 4.350 0.000 0.000 0.197 237 E C 1.126 177.700 176.600 -0.044 0.000 1.007 237 E CA 0.766 57.213 56.400 0.079 0.000 0.849 237 E CB -0.285 28.992 29.700 -0.705 0.000 0.774 237 E HN 0.388 nan 8.360 nan 0.000 0.506 238 F N 1.064 120.992 119.950 -0.038 0.000 2.502 238 F HA -0.056 4.471 4.527 0.000 0.000 0.298 238 F C 2.280 178.052 175.800 -0.046 0.000 1.111 238 F CA 0.678 58.618 58.000 -0.099 0.000 1.445 238 F CB -0.099 38.797 39.000 -0.174 0.000 1.081 238 F HN 0.087 nan 8.300 nan 0.000 0.558 239 Q N -1.171 118.715 119.800 0.143 0.000 2.167 239 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 239 Q C 2.037 178.107 176.000 0.116 0.000 0.970 239 Q CA 1.492 57.307 55.803 0.020 0.000 0.855 239 Q CB -0.672 27.906 28.738 -0.266 0.000 0.911 239 Q HN 0.597 nan 8.270 nan 0.000 0.438 240 Y N 0.347 120.731 120.300 0.140 0.000 2.301 240 Y HA 0.024 4.574 4.550 0.000 0.000 0.295 240 Y C 2.046 177.991 175.900 0.075 0.000 1.126 240 Y CA 0.504 58.693 58.100 0.148 0.000 1.154 240 Y CB -0.225 38.369 38.460 0.224 0.000 1.075 240 Y HN -0.085 nan 8.280 nan 0.000 0.534 241 L N 0.425 121.688 121.223 0.067 0.000 2.079 241 L HA -0.247 4.093 4.340 0.000 0.000 0.210 241 L C 1.736 178.552 176.870 -0.089 0.000 1.081 241 L CA 1.706 56.511 54.840 -0.057 0.000 0.752 241 L CB -0.514 41.570 42.059 0.042 0.000 0.896 241 L HN 0.259 nan 8.230 nan 0.000 0.433 242 D N -0.441 119.954 120.400 -0.009 0.000 2.224 242 D HA -0.125 4.515 4.640 0.000 0.000 0.205 242 D C 1.986 178.240 176.300 -0.075 0.000 0.965 242 D CA 0.695 54.694 54.000 -0.001 0.000 0.852 242 D CB -0.019 40.805 40.800 0.041 0.000 0.947 242 D HN 0.133 nan 8.370 nan 0.000 0.494 243 L N 0.236 121.389 121.223 -0.117 0.000 2.093 243 L HA -0.053 4.287 4.340 0.000 0.000 0.208 243 L C 1.825 178.593 176.870 -0.170 0.000 1.085 243 L CA 1.198 55.961 54.840 -0.128 0.000 0.755 243 L CB -0.588 41.402 42.059 -0.115 0.000 0.904 243 L HN -0.062 nan 8.230 nan 0.000 0.435 244 L N -0.619 120.443 121.223 -0.269 0.000 1.994 244 L HA -0.181 4.159 4.340 0.000 0.000 0.208 244 L C 2.635 179.428 176.870 -0.129 0.000 1.071 244 L CA 2.081 56.776 54.840 -0.243 0.000 0.745 244 L CB -1.026 40.834 42.059 -0.332 0.000 0.892 244 L HN 0.301 nan 8.230 nan 0.000 0.431 245 S N -1.019 114.624 115.700 -0.096 0.000 2.370 245 S HA -0.244 4.226 4.470 0.000 0.000 0.226 245 S C 2.095 176.635 174.600 -0.101 0.000 1.033 245 S CA 1.364 59.531 58.200 -0.054 0.000 1.011 245 S CB -0.352 62.879 63.200 0.051 0.000 0.852 245 S HN 0.313 nan 8.310 nan 0.000 0.457 246 R N 0.597 121.023 120.500 -0.123 0.000 2.105 246 R HA -0.092 4.248 4.340 0.000 0.000 0.239 246 R C 2.443 178.692 176.300 -0.086 0.000 1.135 246 R CA 1.535 57.555 56.100 -0.133 0.000 0.967 246 R CB -0.438 29.789 30.300 -0.121 0.000 0.861 246 R HN 0.483 nan 8.270 nan 0.000 0.442 247 V N -1.358 118.517 119.914 -0.065 0.000 2.649 247 V HA -0.047 4.073 4.120 0.000 0.000 0.248 247 V C 1.755 177.827 176.094 -0.037 0.000 1.054 247 V CA 1.107 63.392 62.300 -0.025 0.000 1.073 247 V CB -0.271 31.555 31.823 0.006 0.000 0.699 247 V HN 0.128 nan 8.190 nan 0.000 0.463 248 L N 0.775 121.953 121.223 -0.074 0.000 2.131 248 L HA -0.037 4.303 4.340 0.000 0.000 0.210 248 L C 2.524 179.323 176.870 -0.119 0.000 1.092 248 L CA 2.368 57.136 54.840 -0.119 0.000 0.759 248 L CB -0.868 41.131 42.059 -0.101 0.000 0.903 248 L HN 0.577 nan 8.230 nan 0.000 0.435 249 E N -0.598 119.547 120.200 -0.090 0.000 2.060 249 E HA -0.083 4.267 4.350 0.000 0.000 0.189 249 E C 1.646 178.214 176.600 -0.054 0.000 0.974 249 E CA 1.339 57.691 56.400 -0.079 0.000 0.808 249 E CB 0.061 29.704 29.700 -0.096 0.000 0.768 249 E HN 0.517 nan 8.360 nan 0.000 0.453 250 N N -0.612 118.060 118.700 -0.046 0.000 2.294 250 N HA 0.185 4.925 4.740 0.000 0.000 0.186 250 N C 0.130 175.651 175.510 0.018 0.000 1.107 250 N CA 0.442 53.474 53.050 -0.030 0.000 0.884 250 N CB 0.706 39.148 38.487 -0.074 0.000 1.030 250 N HN 0.115 nan 8.380 nan 0.000 0.482 251 G N 0.772 109.602 108.800 0.051 0.000 2.109 251 G HA2 0.254 4.215 3.960 0.000 0.000 0.249 251 G HA3 0.254 4.215 3.960 0.000 0.000 0.249 251 G C 0.057 175.094 174.900 0.229 0.000 1.126 251 G CA -0.047 45.139 45.100 0.143 0.000 0.923 251 G HN 0.323 nan 8.290 nan 0.000 0.439 252 A N 3.338 126.242 122.820 0.140 0.000 2.401 252 A HA 0.472 4.792 4.320 0.000 0.000 0.259 252 A C -0.221 177.410 177.584 0.078 0.000 1.103 252 A CA -0.575 51.532 52.037 0.117 0.000 0.789 252 A CB 0.332 19.356 19.000 0.039 0.000 1.035 252 A HN 0.820 nan 8.150 nan 0.000 0.491 253 Y N 3.245 123.501 120.300 -0.074 0.000 2.436 253 Y HA 0.437 4.987 4.550 0.000 0.000 0.336 253 Y C 0.758 176.516 175.900 -0.236 0.000 1.049 253 Y CA 0.377 58.271 58.100 -0.343 0.000 1.294 253 Y CB 0.321 38.599 38.460 -0.304 0.000 1.179 253 Y HN 0.759 nan 8.280 nan 0.000 0.520 254 R N 4.774 124.856 120.500 -0.696 0.000 2.643 254 R HA 0.343 4.683 4.340 0.000 0.000 0.269 254 R C -1.268 174.715 176.300 -0.528 0.000 1.037 254 R CA -1.106 54.708 56.100 -0.476 0.000 0.894 254 R CB 1.309 31.451 30.300 -0.263 0.000 1.238 254 R HN 0.537 nan 8.270 nan 0.000 0.459 255 E N 3.065 123.053 120.200 -0.352 0.000 2.369 255 E HA 0.253 4.603 4.350 0.000 0.000 0.255 255 E C -0.873 175.606 176.600 -0.202 0.000 1.172 255 E CA -0.477 55.767 56.400 -0.260 0.000 0.932 255 E CB 0.816 30.424 29.700 -0.154 0.000 1.040 255 E HN 0.794 nan 8.360 nan 0.000 0.454 256 N N -0.508 118.110 118.700 -0.136 0.000 3.179 256 N HA 0.073 4.813 4.740 0.000 0.000 0.250 256 N C 0.784 176.277 175.510 -0.028 0.000 1.507 256 N CA -0.686 52.308 53.050 -0.094 0.000 0.883 256 N CB 0.985 39.394 38.487 -0.130 0.000 1.435 256 N HN 0.501 nan 8.380 nan 0.000 0.532 257 R N -0.424 120.078 120.500 0.003 0.000 2.133 257 R HA -0.124 4.216 4.340 0.000 0.000 0.247 257 R C 1.140 177.471 176.300 0.052 0.000 1.151 257 R CA 1.886 58.007 56.100 0.036 0.000 0.971 257 R CB -1.193 29.146 30.300 0.065 0.000 0.866 257 R HN 0.745 nan 8.270 nan 0.000 0.447 258 T N -3.029 111.564 114.554 0.064 0.000 2.788 258 T HA 0.329 4.679 4.350 0.000 0.000 0.287 258 T C 1.348 176.071 174.700 0.038 0.000 1.007 258 T CA -0.362 61.772 62.100 0.056 0.000 1.005 258 T CB 1.637 70.536 68.868 0.053 0.000 1.012 258 T HN 0.242 nan 8.240 nan 0.000 0.530 259 G N 0.226 109.040 108.800 0.023 0.000 2.744 259 G HA2 0.211 4.171 3.960 0.000 0.000 0.211 259 G HA3 0.211 4.171 3.960 0.000 0.000 0.211 259 G C 0.268 175.180 174.900 0.020 0.000 1.143 259 G CA -0.069 45.041 45.100 0.016 0.000 0.788 259 G HN 0.633 nan 8.290 nan 0.000 0.534 260 I N 1.483 122.081 120.570 0.047 0.000 2.315 260 I HA 0.279 4.449 4.170 0.000 0.000 0.291 260 I C 0.362 176.520 176.117 0.069 0.000 1.006 260 I CA -0.374 60.976 61.300 0.082 0.000 1.265 260 I CB 1.765 39.835 38.000 0.116 0.000 1.387 260 I HN -0.194 nan 8.210 nan 0.000 0.475 261 S N 3.657 119.310 115.700 -0.079 0.000 2.600 261 S HA 0.575 5.045 4.470 0.000 0.000 0.265 261 S C 0.401 174.761 174.600 -0.399 0.000 1.325 261 S CA -0.586 57.400 58.200 -0.358 0.000 1.002 261 S CB 0.789 63.573 63.200 -0.695 0.000 0.921 261 S HN 0.792 nan 8.310 nan 0.000 0.554 262 T N -1.007 113.181 114.554 -0.610 0.000 2.864 262 T HA 0.655 5.005 4.350 0.000 0.000 0.289 262 T C -1.646 172.734 174.700 -0.533 0.000 1.082 262 T CA -0.695 61.107 62.100 -0.496 0.000 1.009 262 T CB 0.634 69.152 68.868 -0.584 0.000 1.234 262 T HN 0.406 nan 8.240 nan 0.000 0.526 263 Y N 1.153 121.395 120.300 -0.096 0.000 2.326 263 Y HA 0.616 5.166 4.550 0.000 0.000 0.331 263 Y C 0.574 176.471 175.900 -0.005 0.000 0.962 263 Y CA -0.438 57.658 58.100 -0.006 0.000 1.167 263 Y CB 1.873 40.368 38.460 0.058 0.000 1.148 263 Y HN 1.025 nan 8.280 nan 0.000 0.463 264 S N 4.714 120.469 115.700 0.093 0.000 2.599 264 S HA 0.915 5.385 4.470 0.000 0.000 0.287 264 S C -0.966 173.689 174.600 0.091 0.000 1.105 264 S CA -0.728 57.533 58.200 0.101 0.000 0.899 264 S CB 1.546 64.793 63.200 0.078 0.000 1.100 264 S HN 0.635 nan 8.310 nan 0.000 0.482 265 I N -1.001 119.633 120.570 0.107 0.000 2.828 265 I HA 0.776 4.946 4.170 0.000 0.000 0.302 265 I C -1.628 174.605 176.117 0.193 0.000 1.101 265 I CA -1.180 60.181 61.300 0.102 0.000 1.031 265 I CB 1.901 39.924 38.000 0.038 0.000 1.231 265 I HN 0.642 nan 8.210 nan 0.000 0.427 266 F N 3.390 123.355 119.950 0.025 0.000 2.458 266 F HA 0.744 5.271 4.527 0.000 0.000 0.336 266 F C 0.587 176.436 175.800 0.082 0.000 1.114 266 F CA -0.126 57.905 58.000 0.052 0.000 0.987 266 F CB 1.522 40.548 39.000 0.043 0.000 1.130 266 F HN 0.920 nan 8.300 nan 0.000 0.458 267 G N 5.210 113.652 108.800 -0.597 0.000 2.738 267 G HA2 -0.066 3.894 3.960 0.000 0.000 0.262 267 G HA3 -0.066 3.894 3.960 0.000 0.000 0.262 267 G C -1.035 173.800 174.900 -0.108 0.000 1.032 267 G CA -0.613 44.242 45.100 -0.408 0.000 1.278 267 G HN 0.668 nan 8.290 nan 0.000 0.537 268 Q N 0.349 120.106 119.800 -0.071 0.000 2.496 268 Q HA 0.827 5.167 4.340 0.000 0.000 0.286 268 Q C 0.269 176.280 176.000 0.018 0.000 1.103 268 Q CA -0.847 54.950 55.803 -0.010 0.000 0.813 268 Q CB 2.319 31.046 28.738 -0.020 0.000 1.444 268 Q HN 0.892 nan 8.270 nan 0.000 0.443 269 M N 0.738 120.343 119.600 0.007 0.000 2.531 269 M HA 0.656 5.136 4.480 0.000 0.000 0.286 269 M C -1.930 174.312 176.300 -0.097 0.000 1.232 269 M CA -0.337 54.943 55.300 -0.033 0.000 0.877 269 M CB 2.318 34.957 32.600 0.065 0.000 1.726 269 M HN 0.646 nan 8.290 nan 0.000 0.463 270 M N 3.219 122.705 119.600 -0.189 0.000 2.378 270 M HA 0.531 5.011 4.480 0.000 0.000 0.289 270 M C -1.228 174.854 176.300 -0.363 0.000 1.136 270 M CA -0.624 54.540 55.300 -0.227 0.000 0.917 270 M CB 2.990 35.561 32.600 -0.049 0.000 1.669 270 M HN 0.694 nan 8.290 nan 0.000 0.461 271 R N 1.695 121.903 120.500 -0.487 0.000 2.637 271 R HA 0.802 5.142 4.340 0.000 0.000 0.291 271 R C -1.843 174.013 176.300 -0.741 0.000 0.963 271 R CA -0.482 55.375 56.100 -0.404 0.000 0.901 271 R CB 2.062 32.282 30.300 -0.133 0.000 1.160 271 R HN 0.501 nan 8.270 nan 0.000 0.457 272 F N 0.273 120.113 119.950 -0.184 0.000 2.574 272 F HA 0.159 4.686 4.527 0.000 0.000 0.313 272 F C -0.012 175.504 175.800 -0.474 0.000 1.130 272 F CA -1.086 56.724 58.000 -0.317 0.000 0.936 272 F CB 1.762 40.612 39.000 -0.251 0.000 1.219 272 F HN 0.410 nan 8.300 nan 0.000 0.445 273 D N 2.503 122.584 120.400 -0.532 0.000 2.304 273 D HA 0.395 5.035 4.640 0.000 0.000 0.247 273 D C 0.204 176.373 176.300 -0.219 0.000 1.089 273 D CA 0.091 53.847 54.000 -0.407 0.000 0.910 273 D CB 1.048 41.557 40.800 -0.485 0.000 1.199 273 D HN 0.598 nan 8.370 nan 0.000 0.426 274 M N 1.967 121.481 119.600 -0.143 0.000 2.289 274 M HA 0.192 4.672 4.480 0.000 0.000 0.335 274 M C 1.564 177.835 176.300 -0.048 0.000 0.961 274 M CA -0.293 54.950 55.300 -0.094 0.000 1.018 274 M CB 0.753 33.321 32.600 -0.053 0.000 1.678 274 M HN 0.298 nan 8.290 nan 0.000 0.589 275 R N 0.889 121.359 120.500 -0.051 0.000 2.057 275 R HA -0.015 4.325 4.340 0.000 0.000 0.229 275 R C 1.186 177.482 176.300 -0.008 0.000 1.136 275 R CA 0.985 57.078 56.100 -0.012 0.000 0.952 275 R CB 0.014 30.314 30.300 0.001 0.000 0.848 275 R HN 0.261 nan 8.270 nan 0.000 0.430 276 E N 0.488 120.665 120.200 -0.038 0.000 2.474 276 E HA 0.067 4.417 4.350 0.000 0.000 0.195 276 E C 0.173 176.745 176.600 -0.046 0.000 1.039 276 E CA 0.178 56.559 56.400 -0.031 0.000 0.881 276 E CB 0.851 30.507 29.700 -0.073 0.000 0.970 276 E HN 0.256 nan 8.360 nan 0.000 0.486 277 S N -0.681 114.990 115.700 -0.048 0.000 2.643 277 S HA 0.407 4.877 4.470 0.000 0.000 0.266 277 S C -1.398 173.171 174.600 -0.053 0.000 1.130 277 S CA -1.038 57.151 58.200 -0.018 0.000 0.817 277 S CB 0.809 64.029 63.200 0.034 0.000 1.107 277 S HN 0.017 nan 8.310 nan 0.000 0.471 278 F N 3.243 123.036 119.950 -0.261 0.000 2.427 278 F HA 0.659 5.186 4.527 0.000 0.000 0.346 278 F C -2.264 173.094 175.800 -0.738 0.000 1.120 278 F CA -2.306 55.453 58.000 -0.401 0.000 1.033 278 F CB 2.112 40.907 39.000 -0.342 0.000 1.126 278 F HN 0.415 nan 8.300 nan 0.000 0.462 279 P HA 0.022 nan 4.420 nan 0.000 0.231 279 P C -0.766 175.647 177.300 -1.478 0.000 1.756 279 P CA 0.158 62.122 63.100 -1.893 0.000 0.990 279 P CB 0.044 30.842 31.700 -1.503 0.000 1.973 280 L N 2.797 123.429 121.223 -0.985 0.000 2.264 280 L HA 0.250 4.590 4.340 0.000 0.000 0.287 280 L C 0.206 177.058 176.870 -0.031 0.000 1.039 280 L CA -0.898 53.655 54.840 -0.478 0.000 0.829 280 L CB 0.457 42.298 42.059 -0.363 0.000 1.211 280 L HN 0.048 nan 8.230 nan 0.000 0.427 281 L N 4.063 125.267 121.223 -0.031 0.000 2.640 281 L HA -0.066 4.274 4.340 0.000 0.000 0.300 281 L C 1.348 178.400 176.870 0.304 0.000 1.259 281 L CA 0.973 55.906 54.840 0.155 0.000 0.879 281 L CB 0.120 42.104 42.059 -0.125 0.000 1.125 281 L HN 0.848 nan 8.230 nan 0.000 0.507 282 T N -4.447 110.249 114.554 0.237 0.000 2.990 282 T HA -0.044 4.306 4.350 0.000 0.000 0.250 282 T C 1.393 176.206 174.700 0.189 0.000 1.041 282 T CA 0.382 62.621 62.100 0.231 0.000 1.010 282 T CB -0.075 68.895 68.868 0.170 0.000 1.003 282 T HN 0.731 nan 8.240 nan 0.000 0.499 283 T N -0.291 114.299 114.554 0.059 0.000 3.227 283 T HA 0.212 4.562 4.350 0.000 0.000 0.257 283 T C 0.303 174.997 174.700 -0.010 0.000 1.162 283 T CA -0.055 62.008 62.100 -0.061 0.000 1.051 283 T CB -0.437 68.332 68.868 -0.165 0.000 0.953 283 T HN 0.618 nan 8.240 nan 0.000 0.535 284 K N 0.454 120.898 120.400 0.073 0.000 2.580 284 K HA 0.245 4.565 4.320 0.000 0.000 0.258 284 K C -1.529 175.121 176.600 0.082 0.000 0.936 284 K CA -0.742 55.584 56.287 0.066 0.000 0.852 284 K CB 1.583 34.101 32.500 0.030 0.000 1.329 284 K HN 0.035 nan 8.250 nan 0.000 0.430 285 K N 3.460 123.902 120.400 0.070 0.000 2.416 285 K HA 0.168 4.488 4.320 0.000 0.000 0.283 285 K C -0.935 175.737 176.600 0.119 0.000 1.037 285 K CA -0.276 56.063 56.287 0.086 0.000 0.995 285 K CB 0.693 33.219 32.500 0.043 0.000 0.938 285 K HN 0.339 nan 8.250 nan 0.000 0.475 286 V N 3.557 123.578 119.914 0.179 0.000 2.459 286 V HA 0.330 4.450 4.120 0.000 0.000 0.295 286 V C -0.008 176.092 176.094 0.010 0.000 1.029 286 V CA -1.069 61.199 62.300 -0.054 0.000 0.874 286 V CB 1.422 33.052 31.823 -0.321 0.000 0.985 286 V HN 0.906 nan 8.190 nan 0.000 0.438 287 A N 4.256 127.106 122.820 0.051 0.000 2.655 287 A HA 0.266 4.586 4.320 0.000 0.000 0.297 287 A C 1.093 178.718 177.584 0.070 0.000 1.461 287 A CA -0.028 52.082 52.037 0.121 0.000 1.146 287 A CB -0.548 18.573 19.000 0.202 0.000 1.108 287 A HN 0.873 nan 8.150 nan 0.000 0.550 288 I N 2.344 122.939 120.570 0.043 0.000 2.226 288 I HA -0.194 3.976 4.170 0.000 0.000 0.245 288 I C 2.271 178.383 176.117 -0.008 0.000 1.100 288 I CA 1.559 62.895 61.300 0.059 0.000 1.374 288 I CB -0.218 37.847 38.000 0.110 0.000 1.057 288 I HN 0.758 nan 8.210 nan 0.000 0.413 289 R N -0.139 120.213 120.500 -0.247 0.000 2.083 289 R HA -0.173 4.167 4.340 0.000 0.000 0.237 289 R C 2.365 178.412 176.300 -0.422 0.000 1.137 289 R CA 2.002 57.559 56.100 -0.905 0.000 0.951 289 R CB -0.328 29.370 30.300 -1.003 0.000 0.851 289 R HN 0.399 nan 8.270 nan 0.000 0.434 290 S N 0.787 116.362 115.700 -0.209 0.000 2.365 290 S HA -0.175 4.295 4.470 0.000 0.000 0.225 290 S C 1.931 176.496 174.600 -0.058 0.000 1.039 290 S CA 1.548 59.666 58.200 -0.136 0.000 1.033 290 S CB -0.291 62.880 63.200 -0.049 0.000 0.887 290 S HN 0.296 nan 8.310 nan 0.000 0.447 291 I N 0.598 121.212 120.570 0.074 0.000 2.091 291 I HA -0.243 3.927 4.170 0.000 0.000 0.239 291 I C 2.204 178.356 176.117 0.059 0.000 1.061 291 I CA 1.685 63.061 61.300 0.127 0.000 1.317 291 I CB -0.485 37.613 38.000 0.163 0.000 1.031 291 I HN 0.234 nan 8.210 nan 0.000 0.401 292 F N 2.165 122.089 119.950 -0.044 0.000 2.065 292 F HA -0.303 4.224 4.527 0.000 0.000 0.298 292 F C 2.440 178.211 175.800 -0.048 0.000 1.112 292 F CA 2.190 60.189 58.000 -0.002 0.000 1.212 292 F CB -0.409 38.636 39.000 0.076 0.000 0.975 292 F HN -0.028 nan 8.300 nan 0.000 0.476 293 E N 0.417 120.448 120.200 -0.281 0.000 2.209 293 E HA -0.255 4.095 4.350 0.000 0.000 0.196 293 E C 2.146 178.519 176.600 -0.379 0.000 0.993 293 E CA 1.520 57.690 56.400 -0.384 0.000 0.819 293 E CB -0.402 29.139 29.700 -0.265 0.000 0.745 293 E HN 0.712 nan 8.360 nan 0.000 0.477 294 E N -0.483 119.519 120.200 -0.329 0.000 2.158 294 E HA -0.100 4.251 4.350 0.000 0.000 0.191 294 E C 2.052 178.370 176.600 -0.470 0.000 0.982 294 E CA 0.317 56.482 56.400 -0.392 0.000 0.823 294 E CB -0.038 29.493 29.700 -0.282 0.000 0.766 294 E HN 0.311 nan 8.360 nan 0.000 0.468 295 L N 0.969 122.020 121.223 -0.287 0.000 2.005 295 L HA -0.160 4.180 4.340 0.000 0.000 0.207 295 L C 2.408 179.225 176.870 -0.089 0.000 1.072 295 L CA 1.124 55.902 54.840 -0.103 0.000 0.744 295 L CB -0.287 41.756 42.059 -0.026 0.000 0.895 295 L HN 0.256 nan 8.230 nan 0.000 0.433 296 I N -2.819 117.576 120.570 -0.291 0.000 2.361 296 I HA -0.256 3.914 4.170 0.000 0.000 0.251 296 I C 2.209 178.322 176.117 -0.007 0.000 1.133 296 I CA 1.007 62.218 61.300 -0.147 0.000 1.413 296 I CB -1.344 36.500 38.000 -0.260 0.000 1.073 296 I HN 0.309 nan 8.210 nan 0.000 0.424 297 W N 1.710 122.833 121.300 -0.294 0.000 2.318 297 W HA -0.240 4.420 4.660 0.000 0.000 0.313 297 W C 2.184 178.609 176.519 -0.157 0.000 1.221 297 W CA 1.715 58.908 57.345 -0.253 0.000 1.266 297 W CB -0.649 28.562 29.460 -0.414 0.000 1.150 297 W HN 0.080 nan 8.180 nan 0.000 0.496 298 F N 0.350 120.202 119.950 -0.163 0.000 2.075 298 F HA -0.183 4.344 4.527 0.000 0.000 0.297 298 F C 2.414 178.069 175.800 -0.241 0.000 1.113 298 F CA 1.536 59.231 58.000 -0.509 0.000 1.218 298 F CB -1.560 36.947 39.000 -0.821 0.000 0.984 298 F HN -0.168 nan 8.300 nan 0.000 0.472 299 I N -0.020 120.693 120.570 0.239 0.000 2.248 299 I HA -0.335 3.835 4.170 0.000 0.000 0.248 299 I C 2.218 178.430 176.117 0.158 0.000 1.107 299 I CA 1.343 62.825 61.300 0.304 0.000 1.373 299 I CB -0.483 37.663 38.000 0.243 0.000 1.055 299 I HN 0.079 nan 8.210 nan 0.000 0.418 300 K N 0.662 121.108 120.400 0.077 0.000 2.288 300 K HA 0.012 4.332 4.320 0.000 0.000 0.201 300 K C 1.462 178.080 176.600 0.029 0.000 1.048 300 K CA 1.050 57.370 56.287 0.055 0.000 0.956 300 K CB -0.309 32.227 32.500 0.060 0.000 0.746 300 K HN 0.521 nan 8.250 nan 0.000 0.461 301 G N 2.332 111.107 108.800 -0.042 0.000 2.132 301 G HA2 -0.212 3.748 3.960 0.000 0.000 0.234 301 G HA3 -0.212 3.748 3.960 0.000 0.000 0.234 301 G C -0.329 174.525 174.900 -0.077 0.000 0.989 301 G CA 0.145 45.215 45.100 -0.050 0.000 0.676 301 G HN 0.314 nan 8.290 nan 0.000 0.522 302 D N 0.386 120.613 120.400 -0.289 0.000 2.345 302 D HA 0.538 5.178 4.640 0.000 0.000 0.247 302 D C 1.676 177.498 176.300 -0.797 0.000 1.108 302 D CA 0.849 54.619 54.000 -0.383 0.000 0.894 302 D CB 1.036 41.647 40.800 -0.316 0.000 1.203 302 D HN 0.363 nan 8.370 nan 0.000 0.430 303 T N -0.449 113.901 114.554 -0.340 0.000 3.058 303 T HA 0.140 4.490 4.350 0.000 0.000 0.278 303 T C 0.507 175.222 174.700 0.024 0.000 0.974 303 T CA -0.551 61.367 62.100 -0.303 0.000 0.893 303 T CB -0.585 68.197 68.868 -0.144 0.000 1.138 303 T HN 0.366 nan 8.240 nan 0.000 0.529 304 N N 1.020 119.767 118.700 0.079 0.000 2.415 304 N HA 0.373 5.113 4.740 0.000 0.000 0.250 304 N C 1.578 177.128 175.510 0.068 0.000 1.127 304 N CA -0.208 52.804 53.050 -0.063 0.000 0.945 304 N CB 0.327 38.509 38.487 -0.508 0.000 1.196 304 N HN 0.336 nan 8.380 nan 0.000 0.499 305 G N 3.098 111.941 108.800 0.071 0.000 2.527 305 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 305 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 305 G C 1.103 175.938 174.900 -0.108 0.000 1.117 305 G CA 0.551 45.619 45.100 -0.053 0.000 0.759 305 G HN 0.656 nan 8.290 nan 0.000 0.556 306 N N -0.211 118.443 118.700 -0.076 0.000 2.135 306 N HA -0.057 4.684 4.740 0.000 0.000 0.186 306 N C 1.806 177.346 175.510 0.051 0.000 1.027 306 N CA 0.688 53.736 53.050 -0.002 0.000 0.849 306 N CB -0.289 38.223 38.487 0.043 0.000 1.002 306 N HN 0.502 nan 8.380 nan 0.000 0.425 307 H N 0.300 119.349 119.070 -0.034 0.000 2.390 307 H HA -0.120 4.436 4.556 0.000 0.000 0.298 307 H C 1.707 176.894 175.328 -0.235 0.000 1.106 307 H CA 0.478 56.486 56.048 -0.068 0.000 1.297 307 H CB 0.180 29.975 29.762 0.056 0.000 1.375 307 H HN 0.152 nan 8.280 nan 0.000 0.509 308 L N 0.572 121.607 121.223 -0.313 0.000 2.044 308 L HA -0.132 4.209 4.340 0.000 0.000 0.205 308 L C 2.455 179.122 176.870 -0.338 0.000 1.075 308 L CA 1.280 55.828 54.840 -0.487 0.000 0.747 308 L CB -0.756 40.851 42.059 -0.753 0.000 0.903 308 L HN 0.359 nan 8.230 nan 0.000 0.435 309 I N -0.099 120.343 120.570 -0.214 0.000 2.208 309 I HA -0.339 3.832 4.170 0.000 0.000 0.245 309 I C 2.386 178.440 176.117 -0.106 0.000 1.097 309 I CA 1.266 62.493 61.300 -0.120 0.000 1.363 309 I CB -0.274 37.767 38.000 0.069 0.000 1.051 309 I HN 0.339 nan 8.210 nan 0.000 0.413 310 E N 0.848 121.015 120.200 -0.055 0.000 2.085 310 E HA -0.245 4.105 4.350 0.000 0.000 0.194 310 E C 1.473 178.022 176.600 -0.085 0.000 0.994 310 E CA 1.242 57.625 56.400 -0.029 0.000 0.801 310 E CB -0.037 29.667 29.700 0.007 0.000 0.743 310 E HN 0.267 nan 8.360 nan 0.000 0.453 311 K N 0.697 121.006 120.400 -0.151 0.000 2.589 311 K HA 0.063 4.383 4.320 0.000 0.000 0.204 311 K C -0.526 175.912 176.600 -0.270 0.000 1.029 311 K CA 0.122 56.303 56.287 -0.177 0.000 1.177 311 K CB 0.022 32.410 32.500 -0.186 0.000 0.902 311 K HN 0.017 nan 8.250 nan 0.000 0.501 312 K N -0.521 119.684 120.400 -0.325 0.000 3.148 312 K HA -0.169 4.151 4.320 0.000 0.000 0.267 312 K C -0.990 175.055 176.600 -0.924 0.000 0.996 312 K CA 0.329 56.277 56.287 -0.566 0.000 0.737 312 K CB -1.825 30.548 32.500 -0.213 0.000 1.308 312 K HN -0.038 nan 8.250 nan 0.000 0.470 313 V N 1.294 120.654 119.914 -0.924 0.000 2.444 313 V HA 0.248 4.368 4.120 0.000 0.000 0.294 313 V C -0.056 175.605 176.094 -0.721 0.000 1.022 313 V CA -0.566 61.314 62.300 -0.701 0.000 0.850 313 V CB 0.980 32.533 31.823 -0.449 0.000 0.992 313 V HN 0.243 nan 8.190 nan 0.000 0.426 314 Y N 3.969 124.189 120.300 -0.133 0.000 2.584 314 Y HA 0.304 4.854 4.550 0.000 0.000 0.254 314 Y C 1.740 177.557 175.900 -0.139 0.000 1.177 314 Y CA -0.520 57.510 58.100 -0.117 0.000 1.216 314 Y CB -0.243 38.159 38.460 -0.097 0.000 1.172 314 Y HN 0.676 nan 8.280 nan 0.000 0.529 315 I N -3.611 116.898 120.570 -0.101 0.000 2.361 315 I HA -0.183 3.987 4.170 0.000 0.000 0.251 315 I C 1.186 177.136 176.117 -0.278 0.000 1.133 315 I CA 1.581 62.738 61.300 -0.239 0.000 1.413 315 I CB -0.309 37.453 38.000 -0.397 0.000 1.073 315 I HN 0.097 nan 8.210 nan 0.000 0.424 316 W N 1.585 122.806 121.300 -0.132 0.000 3.345 316 W HA 0.214 4.874 4.660 0.000 0.000 0.282 316 W C 2.429 178.904 176.519 -0.074 0.000 1.302 316 W CA 0.022 57.312 57.345 -0.091 0.000 1.724 316 W CB -0.133 29.262 29.460 -0.108 0.000 1.104 316 W HN 0.025 nan 8.180 nan 0.000 0.694 317 S N 0.276 116.032 115.700 0.093 0.000 2.345 317 S HA -0.126 4.344 4.470 0.000 0.000 0.220 317 S C 2.278 176.883 174.600 0.008 0.000 1.031 317 S CA 1.597 59.836 58.200 0.064 0.000 0.996 317 S CB -0.970 62.263 63.200 0.055 0.000 0.882 317 S HN 0.444 nan 8.310 nan 0.000 0.445 318 G N 2.310 111.069 108.800 -0.068 0.000 2.586 318 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 318 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 318 G C 1.013 175.768 174.900 -0.241 0.000 1.216 318 G CA 1.396 46.407 45.100 -0.149 0.000 0.786 318 G HN 0.538 nan 8.290 nan 0.000 0.583 319 N N 0.843 119.366 118.700 -0.296 0.000 2.515 319 N HA 0.203 4.943 4.740 0.000 0.000 0.191 319 N C 1.708 177.267 175.510 0.082 0.000 1.182 319 N CA 0.757 53.556 53.050 -0.419 0.000 0.879 319 N CB 0.248 38.594 38.487 -0.235 0.000 0.984 319 N HN 0.348 nan 8.380 nan 0.000 0.453 320 G N -0.742 108.124 108.800 0.110 0.000 2.848 320 G HA2 -0.030 3.930 3.960 0.000 0.000 0.213 320 G HA3 -0.030 3.930 3.960 0.000 0.000 0.213 320 G C 0.373 175.350 174.900 0.128 0.000 1.101 320 G CA -0.177 45.017 45.100 0.156 0.000 0.778 320 G HN 0.344 nan 8.290 nan 0.000 0.536 321 S N 0.283 116.050 115.700 0.111 0.000 2.559 321 S HA 0.088 4.558 4.470 0.000 0.000 0.282 321 S C 1.295 175.962 174.600 0.112 0.000 1.336 321 S CA 0.327 58.585 58.200 0.096 0.000 1.037 321 S CB 1.585 64.834 63.200 0.082 0.000 0.853 321 S HN 0.110 nan 8.310 nan 0.000 0.523 322 K N 1.267 121.709 120.400 0.070 0.000 2.147 322 K HA -0.084 4.236 4.320 0.000 0.000 0.205 322 K C 1.740 178.372 176.600 0.052 0.000 1.049 322 K CA 1.796 58.112 56.287 0.049 0.000 0.936 322 K CB -0.430 32.089 32.500 0.032 0.000 0.722 322 K HN 0.765 nan 8.250 nan 0.000 0.446 323 E N -1.286 118.954 120.200 0.067 0.000 2.152 323 E HA -0.126 4.224 4.350 0.000 0.000 0.192 323 E C 1.554 178.203 176.600 0.083 0.000 0.983 323 E CA 0.933 57.370 56.400 0.061 0.000 0.818 323 E CB -0.328 29.408 29.700 0.060 0.000 0.758 323 E HN 0.392 nan 8.360 nan 0.000 0.467 324 Y N 0.410 120.715 120.300 0.009 0.000 2.206 324 Y HA -0.097 4.453 4.550 0.000 0.000 0.292 324 Y C 1.634 177.542 175.900 0.013 0.000 1.123 324 Y CA 0.935 59.043 58.100 0.013 0.000 1.142 324 Y CB -0.149 38.324 38.460 0.021 0.000 1.006 324 Y HN -0.026 nan 8.280 nan 0.000 0.518 325 L N 0.674 121.907 121.223 0.017 0.000 2.042 325 L HA -0.189 4.151 4.340 0.000 0.000 0.210 325 L C 2.409 179.221 176.870 -0.098 0.000 1.076 325 L CA 2.027 56.829 54.840 -0.063 0.000 0.749 325 L CB -1.227 40.833 42.059 0.001 0.000 0.893 325 L HN 0.240 nan 8.230 nan 0.000 0.432 326 E N -0.171 119.996 120.200 -0.055 0.000 2.031 326 E HA -0.256 4.094 4.350 0.000 0.000 0.193 326 E C 2.439 178.994 176.600 -0.075 0.000 0.994 326 E CA 1.316 57.692 56.400 -0.040 0.000 0.800 326 E CB -0.144 29.547 29.700 -0.015 0.000 0.752 326 E HN 0.255 nan 8.360 nan 0.000 0.447 327 R N 0.459 120.892 120.500 -0.113 0.000 2.127 327 R HA -0.109 4.231 4.340 0.000 0.000 0.238 327 R C 1.904 178.089 176.300 -0.193 0.000 1.134 327 R CA 1.760 57.776 56.100 -0.140 0.000 0.975 327 R CB -0.475 29.739 30.300 -0.143 0.000 0.865 327 R HN 0.486 nan 8.270 nan 0.000 0.447 328 I N -3.428 116.972 120.570 -0.285 0.000 3.891 328 I HA 0.440 4.611 4.170 0.000 0.000 0.331 328 I C 0.447 176.489 176.117 -0.125 0.000 1.406 328 I CA 0.250 61.403 61.300 -0.244 0.000 1.139 328 I CB 0.550 38.322 38.000 -0.380 0.000 1.056 328 I HN 0.235 nan 8.210 nan 0.000 0.399 329 G N 2.346 111.097 108.800 -0.081 0.000 2.182 329 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 329 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 329 G C 0.074 175.002 174.900 0.047 0.000 1.042 329 G CA 0.341 45.430 45.100 -0.019 0.000 0.775 329 G HN 0.501 nan 8.290 nan 0.000 0.501 330 L N -0.107 121.136 121.223 0.034 0.000 3.288 330 L HA 0.350 4.690 4.340 0.000 0.000 0.293 330 L C 2.137 178.986 176.870 -0.034 0.000 1.294 330 L CA 0.188 55.070 54.840 0.070 0.000 1.006 330 L CB 0.379 42.419 42.059 -0.031 0.000 1.407 330 L HN 0.233 nan 8.230 nan 0.000 0.592 331 G N -0.159 108.674 108.800 0.056 0.000 2.498 331 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 331 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 331 G C 1.400 176.311 174.900 0.019 0.000 1.119 331 G CA 0.743 45.854 45.100 0.019 0.000 0.766 331 G HN 0.644 nan 8.290 nan 0.000 0.552 332 H N -0.289 118.780 119.070 -0.002 0.000 2.529 332 H HA 0.169 4.725 4.556 0.000 0.000 0.277 332 H C 1.315 176.651 175.328 0.014 0.000 0.999 332 H CA 0.236 56.287 56.048 0.004 0.000 1.256 332 H CB -0.071 29.691 29.762 0.000 0.000 1.402 332 H HN 0.126 nan 8.280 nan 0.000 0.566 333 R N 2.306 122.401 120.500 -0.675 0.000 2.594 333 R HA 0.034 4.374 4.340 0.000 0.000 0.272 333 R C 0.113 176.318 176.300 -0.158 0.000 1.074 333 R CA -0.188 55.641 56.100 -0.450 0.000 1.105 333 R CB 0.386 30.432 30.300 -0.422 0.000 1.008 333 R HN 0.527 nan 8.270 nan 0.000 0.472 334 E N 1.612 121.761 120.200 -0.085 0.000 2.374 334 E HA -0.059 4.291 4.350 0.000 0.000 0.260 334 E C 0.349 176.942 176.600 -0.011 0.000 1.101 334 E CA -0.236 56.153 56.400 -0.018 0.000 0.907 334 E CB 0.978 30.694 29.700 0.027 0.000 1.014 334 E HN 0.634 nan 8.360 nan 0.000 0.427 335 E N 3.046 123.255 120.200 0.014 0.000 2.245 335 E HA -0.320 4.030 4.350 0.000 0.000 0.217 335 E C 0.138 176.756 176.600 0.030 0.000 1.069 335 E CA 2.675 59.090 56.400 0.025 0.000 0.877 335 E CB -0.153 29.568 29.700 0.034 0.000 0.757 335 E HN 0.655 nan 8.360 nan 0.000 0.464 336 N N -0.556 118.155 118.700 0.018 0.000 2.387 336 N HA 0.046 4.786 4.740 0.000 0.000 0.259 336 N C -1.320 174.193 175.510 0.005 0.000 1.369 336 N CA -0.035 53.031 53.050 0.026 0.000 0.867 336 N CB 0.625 39.126 38.487 0.024 0.000 1.341 336 N HN -0.014 nan 8.380 nan 0.000 0.495 337 D N 1.665 122.054 120.400 -0.019 0.000 2.435 337 D HA 0.083 4.724 4.640 0.000 0.000 0.230 337 D C 1.125 177.417 176.300 -0.013 0.000 1.215 337 D CA -0.076 53.906 54.000 -0.029 0.000 0.947 337 D CB 0.463 41.233 40.800 -0.050 0.000 1.048 337 D HN 0.290 nan 8.370 nan 0.000 0.512 338 L N 2.577 123.792 121.223 -0.014 0.000 2.353 338 L HA 0.070 4.410 4.340 0.000 0.000 0.220 338 L C 1.591 178.349 176.870 -0.187 0.000 1.133 338 L CA 0.608 55.423 54.840 -0.041 0.000 0.798 338 L CB -0.793 41.239 42.059 -0.045 0.000 0.922 338 L HN 0.603 nan 8.230 nan 0.000 0.445 339 G N -0.339 108.268 108.800 -0.323 0.000 2.685 339 G HA2 -0.172 3.788 3.960 0.000 0.000 0.387 339 G HA3 -0.172 3.788 3.960 0.000 0.000 0.387 339 G C -2.585 171.554 174.900 -1.268 0.000 1.324 339 G CA -0.677 43.919 45.100 -0.840 0.000 0.878 339 G HN -0.019 nan 8.290 nan 0.000 0.527 340 P HA 0.213 nan 4.420 nan 0.000 0.246 340 P C 1.077 178.064 177.300 -0.521 0.000 1.675 340 P CA 0.179 62.569 63.100 -1.184 0.000 0.908 340 P CB -0.923 30.177 31.700 -1.001 0.000 1.890 341 I N -3.830 116.458 120.570 -0.470 0.000 3.264 341 I HA 0.201 4.371 4.170 0.000 0.000 0.227 341 I C 0.498 176.408 176.117 -0.345 0.000 1.290 341 I CA -1.006 60.047 61.300 -0.411 0.000 0.734 341 I CB -0.261 37.507 38.000 -0.387 0.000 1.745 341 I HN -0.177 nan 8.210 nan 0.000 0.908 342 Y N 0.779 120.845 120.300 -0.390 0.000 2.861 342 Y HA 0.256 4.806 4.550 0.000 0.000 0.344 342 Y C 1.656 177.102 175.900 -0.757 0.000 1.272 342 Y CA 1.205 58.874 58.100 -0.718 0.000 1.502 342 Y CB -0.459 37.214 38.460 -1.312 0.000 1.333 342 Y HN 0.897 nan 8.280 nan 0.000 0.634 343 G N 1.600 109.922 108.800 -0.797 0.000 2.900 343 G HA2 -0.405 3.555 3.960 0.000 0.000 0.223 343 G HA3 -0.405 3.555 3.960 0.000 0.000 0.223 343 G C 1.007 175.835 174.900 -0.120 0.000 1.293 343 G CA 0.635 45.485 45.100 -0.417 0.000 0.792 343 G HN 0.662 nan 8.290 nan 0.000 0.527 344 F N 1.829 121.652 119.950 -0.212 0.000 2.146 344 F HA 0.094 4.621 4.527 0.000 0.000 0.298 344 F C 2.854 178.655 175.800 0.003 0.000 1.096 344 F CA 2.491 60.443 58.000 -0.079 0.000 1.275 344 F CB 0.017 38.885 39.000 -0.219 0.000 1.008 344 F HN 0.212 nan 8.300 nan 0.000 0.480 345 Q N -0.750 119.120 119.800 0.116 0.000 2.172 345 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 345 Q C 1.997 178.208 176.000 0.351 0.000 0.964 345 Q CA 1.129 57.068 55.803 0.227 0.000 0.855 345 Q CB -0.798 28.115 28.738 0.292 0.000 0.918 345 Q HN 0.516 nan 8.270 nan 0.000 0.444 346 W N 1.273 122.577 121.300 0.006 0.000 2.381 346 W HA -0.077 4.583 4.660 0.000 0.000 0.301 346 W C 1.930 178.375 176.519 -0.124 0.000 1.205 346 W CA 0.758 58.094 57.345 -0.015 0.000 1.285 346 W CB -0.154 29.299 29.460 -0.011 0.000 1.133 346 W HN 0.117 nan 8.180 nan 0.000 0.521 347 R N -1.435 119.030 120.500 -0.058 0.000 2.282 347 R HA 0.086 4.426 4.340 0.000 0.000 0.195 347 R C 0.047 175.850 176.300 -0.828 0.000 0.909 347 R CA 0.663 56.499 56.100 -0.440 0.000 1.039 347 R CB -0.585 29.356 30.300 -0.597 0.000 1.015 347 R HN 0.253 nan 8.270 nan 0.000 0.513 348 H N -0.886 118.009 119.070 -0.291 0.000 2.716 348 H HA 0.128 4.684 4.556 0.000 0.000 0.230 348 H C -0.908 174.227 175.328 -0.321 0.000 1.401 348 H CA -1.001 54.777 56.048 -0.451 0.000 1.168 348 H CB -0.420 28.697 29.762 -1.075 0.000 1.935 348 H HN -0.015 nan 8.280 nan 0.000 0.538 349 Y N 2.636 122.882 120.300 -0.091 0.000 2.810 349 Y HA -0.146 4.405 4.550 0.000 0.000 0.332 349 Y C 1.114 177.041 175.900 0.046 0.000 1.243 349 Y CA 0.913 59.017 58.100 0.006 0.000 1.537 349 Y CB 0.179 38.657 38.460 0.031 0.000 1.265 349 Y HN 0.454 nan 8.280 nan 0.000 0.572 350 N N 1.715 120.115 118.700 -0.499 0.000 2.863 350 N HA -0.171 4.569 4.740 0.000 0.000 0.245 350 N C 0.088 175.600 175.510 0.003 0.000 1.001 350 N CA 1.060 53.964 53.050 -0.242 0.000 0.901 350 N CB -1.243 37.194 38.487 -0.083 0.000 1.124 350 N HN 0.873 nan 8.380 nan 0.000 0.582 351 G N 0.722 109.585 108.800 0.105 0.000 2.441 351 G HA2 0.187 4.147 3.960 0.000 0.000 0.243 351 G HA3 0.187 4.147 3.960 0.000 0.000 0.243 351 G C -0.012 175.073 174.900 0.309 0.000 1.281 351 G CA -0.200 45.031 45.100 0.218 0.000 0.854 351 G HN 0.310 nan 8.290 nan 0.000 0.560 352 E N 1.456 121.795 120.200 0.232 0.000 2.104 352 E HA 0.086 4.436 4.350 0.000 0.000 0.278 352 E C -0.853 175.875 176.600 0.214 0.000 1.127 352 E CA -0.487 56.014 56.400 0.168 0.000 0.897 352 E CB 0.225 29.994 29.700 0.114 0.000 1.043 352 E HN 0.454 nan 8.360 nan 0.000 0.410 353 Y N 4.814 125.058 120.300 -0.093 0.000 2.411 353 Y HA 0.023 4.573 4.550 0.000 0.000 0.333 353 Y C 0.574 176.453 175.900 -0.035 0.000 1.186 353 Y CA 0.800 58.738 58.100 -0.270 0.000 1.381 353 Y CB 0.827 38.876 38.460 -0.684 0.000 1.273 353 Y HN 0.498 nan 8.280 nan 0.000 0.546 354 K N 1.404 121.588 120.400 -0.361 0.000 2.557 354 K HA 0.263 4.583 4.320 0.000 0.000 0.246 354 K C -0.175 176.185 176.600 -0.400 0.000 1.206 354 K CA 0.518 56.677 56.287 -0.214 0.000 0.820 354 K CB 0.247 32.674 32.500 -0.120 0.000 1.588 354 K HN 0.663 nan 8.250 nan 0.000 0.409 355 T N -1.800 112.477 114.554 -0.461 0.000 2.838 355 T HA 0.278 4.628 4.350 0.000 0.000 0.292 355 T C 0.828 175.302 174.700 -0.376 0.000 1.113 355 T CA -0.863 61.023 62.100 -0.358 0.000 1.008 355 T CB 1.313 70.117 68.868 -0.108 0.000 1.259 355 T HN 0.299 nan 8.240 nan 0.000 0.520 356 M N -0.321 119.132 119.600 -0.245 0.000 2.632 356 M HA 0.128 4.608 4.480 0.000 0.000 0.256 356 M C 1.022 177.213 176.300 -0.181 0.000 1.080 356 M CA 1.207 56.415 55.300 -0.154 0.000 1.084 356 M CB -0.992 31.480 32.600 -0.213 0.000 1.439 356 M HN 0.748 nan 8.290 nan 0.000 0.509 357 H N 0.355 119.417 119.070 -0.013 0.000 2.516 357 H HA 0.203 4.759 4.556 0.000 0.000 0.284 357 H C -0.065 175.204 175.328 -0.099 0.000 0.999 357 H CA -0.143 55.890 56.048 -0.025 0.000 1.303 357 H CB 0.151 29.893 29.762 -0.033 0.000 1.452 357 H HN 0.401 nan 8.280 nan 0.000 0.530 358 D N 0.988 121.320 120.400 -0.114 0.000 2.406 358 D HA -0.015 4.625 4.640 0.000 0.000 0.234 358 D C -0.093 175.899 176.300 -0.514 0.000 1.196 358 D CA 0.520 54.295 54.000 -0.375 0.000 0.881 358 D CB 0.512 40.938 40.800 -0.622 0.000 1.205 358 D HN 0.280 nan 8.370 nan 0.000 0.453 359 D N 0.071 120.191 120.400 -0.466 0.000 2.396 359 D HA 0.115 4.755 4.640 0.000 0.000 0.225 359 D C -0.713 175.323 176.300 -0.440 0.000 1.121 359 D CA -0.444 53.366 54.000 -0.316 0.000 0.853 359 D CB 0.168 40.881 40.800 -0.146 0.000 1.043 359 D HN 0.317 nan 8.370 nan 0.000 0.500 360 Y N 1.903 122.131 120.300 -0.119 0.000 2.470 360 Y HA 0.129 4.680 4.550 0.000 0.000 0.284 360 Y C 1.419 177.189 175.900 -0.217 0.000 1.188 360 Y CA -0.219 57.720 58.100 -0.267 0.000 1.269 360 Y CB -0.143 37.951 38.460 -0.610 0.000 1.094 360 Y HN 0.310 nan 8.280 nan 0.000 0.518 361 T N 0.175 114.746 114.554 0.029 0.000 2.792 361 T HA 0.296 4.646 4.350 0.000 0.000 0.286 361 T C 1.340 176.093 174.700 0.088 0.000 0.970 361 T CA 1.450 63.612 62.100 0.105 0.000 1.187 361 T CB -0.219 68.690 68.868 0.067 0.000 0.915 361 T HN 0.833 nan 8.240 nan 0.000 0.529 362 G N 3.057 111.940 108.800 0.138 0.000 2.234 362 G HA2 -0.220 3.740 3.960 0.000 0.000 0.235 362 G HA3 -0.220 3.740 3.960 0.000 0.000 0.235 362 G C 0.321 175.291 174.900 0.116 0.000 0.997 362 G CA 0.033 45.195 45.100 0.104 0.000 0.623 362 G HN 1.164 nan 8.290 nan 0.000 0.514 363 V N 1.244 121.240 119.914 0.135 0.000 2.686 363 V HA 0.724 4.844 4.120 0.000 0.000 0.295 363 V C 1.154 177.347 176.094 0.166 0.000 1.057 363 V CA 1.539 63.917 62.300 0.131 0.000 1.012 363 V CB 1.001 32.909 31.823 0.142 0.000 1.006 363 V HN 2.447 nan 8.190 nan 0.000 0.477 364 G N 4.104 112.976 108.800 0.120 0.000 2.796 364 G HA2 -0.123 3.837 3.960 0.000 0.000 0.226 364 G HA3 -0.123 3.837 3.960 0.000 0.000 0.226 364 G C -0.661 174.303 174.900 0.107 0.000 1.381 364 G CA -0.367 44.796 45.100 0.105 0.000 0.867 364 G HN 1.513 nan 8.290 nan 0.000 0.552 365 V N 0.859 120.849 119.914 0.126 0.000 2.407 365 V HA 0.435 4.555 4.120 0.000 0.000 0.278 365 V C 0.152 176.277 176.094 0.052 0.000 1.037 365 V CA -0.041 62.322 62.300 0.105 0.000 0.900 365 V CB 1.685 33.594 31.823 0.143 0.000 0.983 365 V HN 0.756 nan 8.190 nan 0.000 0.459 366 D N 3.898 124.302 120.400 0.007 0.000 2.494 366 D HA 0.189 4.829 4.640 0.000 0.000 0.217 366 D C 1.125 177.410 176.300 -0.025 0.000 1.153 366 D CA 0.094 54.067 54.000 -0.044 0.000 0.954 366 D CB 1.003 41.772 40.800 -0.051 0.000 1.034 366 D HN 0.596 nan 8.370 nan 0.000 0.518 367 Q N 1.693 121.482 119.800 -0.018 0.000 2.050 367 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 367 Q C 1.742 177.701 176.000 -0.068 0.000 0.980 367 Q CA 0.787 56.566 55.803 -0.041 0.000 0.840 367 Q CB 0.089 28.794 28.738 -0.056 0.000 0.898 367 Q HN 0.409 nan 8.270 nan 0.000 0.424 368 L N 1.091 122.264 121.223 -0.083 0.000 2.013 368 L HA -0.229 4.111 4.340 0.000 0.000 0.212 368 L C 2.223 179.050 176.870 -0.073 0.000 1.073 368 L CA 2.252 57.025 54.840 -0.112 0.000 0.753 368 L CB -1.007 41.019 42.059 -0.056 0.000 0.890 368 L HN 0.179 nan 8.230 nan 0.000 0.432 369 A N -0.623 122.170 122.820 -0.044 0.000 1.851 369 A HA -0.282 4.038 4.320 0.000 0.000 0.216 369 A C 2.330 179.899 177.584 -0.025 0.000 1.195 369 A CA 2.271 54.290 52.037 -0.030 0.000 0.622 369 A CB -0.655 18.333 19.000 -0.020 0.000 0.831 369 A HN 0.512 nan 8.150 nan 0.000 0.444 370 K N -0.523 119.866 120.400 -0.018 0.000 2.103 370 K HA -0.115 4.205 4.320 0.000 0.000 0.207 370 K C 2.022 178.627 176.600 0.009 0.000 1.048 370 K CA 1.270 57.556 56.287 -0.001 0.000 0.930 370 K CB -0.417 32.084 32.500 0.002 0.000 0.716 370 K HN 0.483 nan 8.250 nan 0.000 0.444 371 L N 1.513 122.727 121.223 -0.014 0.000 1.989 371 L HA -0.212 4.128 4.340 0.000 0.000 0.211 371 L C 2.148 178.996 176.870 -0.036 0.000 1.071 371 L CA 1.789 56.623 54.840 -0.012 0.000 0.749 371 L CB -0.428 41.573 42.059 -0.096 0.000 0.890 371 L HN 0.225 nan 8.230 nan 0.000 0.431 372 I N -0.180 120.351 120.570 -0.065 0.000 2.226 372 I HA -0.282 3.888 4.170 0.000 0.000 0.245 372 I C 2.491 178.592 176.117 -0.027 0.000 1.100 372 I CA 1.026 62.289 61.300 -0.062 0.000 1.374 372 I CB -0.248 37.718 38.000 -0.058 0.000 1.057 372 I HN 0.275 nan 8.210 nan 0.000 0.413 373 E N 0.470 120.664 120.200 -0.009 0.000 2.051 373 E HA -0.212 4.138 4.350 0.000 0.000 0.192 373 E C 2.256 178.878 176.600 0.037 0.000 0.991 373 E CA 1.787 58.191 56.400 0.007 0.000 0.799 373 E CB -0.455 29.250 29.700 0.009 0.000 0.748 373 E HN 0.244 nan 8.360 nan 0.000 0.449 374 T N -0.356 114.240 114.554 0.070 0.000 2.821 374 T HA -0.053 4.297 4.350 0.000 0.000 0.267 374 T C 1.879 176.692 174.700 0.189 0.000 1.046 374 T CA 0.900 63.090 62.100 0.150 0.000 1.139 374 T CB -0.231 68.761 68.868 0.207 0.000 0.871 374 T HN 0.089 nan 8.240 nan 0.000 0.454 375 L N 0.647 121.887 121.223 0.029 0.000 2.079 375 L HA -0.107 4.233 4.340 0.000 0.000 0.210 375 L C 2.669 179.584 176.870 0.074 0.000 1.081 375 L CA 1.805 56.554 54.840 -0.152 0.000 0.752 375 L CB -0.301 41.674 42.059 -0.140 0.000 0.896 375 L HN 0.459 nan 8.230 nan 0.000 0.433 376 K N -1.700 118.741 120.400 0.067 0.000 2.284 376 K HA 0.032 4.352 4.320 0.000 0.000 0.198 376 K C 1.322 177.962 176.600 0.067 0.000 1.048 376 K CA 0.759 57.083 56.287 0.061 0.000 0.987 376 K CB -0.115 32.347 32.500 -0.062 0.000 0.800 376 K HN 0.156 nan 8.250 nan 0.000 0.486 377 N N 0.817 119.554 118.700 0.063 0.000 2.424 377 N HA -0.045 4.695 4.740 0.000 0.000 0.178 377 N C -0.261 175.294 175.510 0.074 0.000 1.060 377 N CA 0.459 53.543 53.050 0.056 0.000 0.901 377 N CB 0.355 38.867 38.487 0.040 0.000 0.979 377 N HN 0.145 nan 8.380 nan 0.000 0.451 378 N N -0.467 118.303 118.700 0.116 0.000 2.666 378 N HA 0.146 4.886 4.740 0.000 0.000 0.253 378 N C -2.305 173.324 175.510 0.199 0.000 1.621 378 N CA -1.478 51.644 53.050 0.119 0.000 0.785 378 N CB 0.853 39.395 38.487 0.091 0.000 1.332 378 N HN -0.134 nan 8.380 nan 0.000 0.514 379 P HA -0.210 nan 4.420 nan 0.000 0.214 379 P C 0.666 178.038 177.300 0.121 0.000 1.163 379 P CA 1.319 64.481 63.100 0.103 0.000 0.889 379 P CB 0.338 32.043 31.700 0.008 0.000 0.790 380 K N -0.047 120.361 120.400 0.015 0.000 2.519 380 K HA -0.074 4.246 4.320 0.000 0.000 0.196 380 K C 0.570 177.145 176.600 -0.042 0.000 1.041 380 K CA 0.293 56.544 56.287 -0.060 0.000 0.954 380 K CB -1.101 31.369 32.500 -0.050 0.000 0.774 380 K HN 0.261 nan 8.250 nan 0.000 0.480 381 D N 1.095 121.489 120.400 -0.010 0.000 2.506 381 D HA -0.084 4.556 4.640 0.000 0.000 0.234 381 D C 0.408 176.536 176.300 -0.285 0.000 1.143 381 D CA 0.439 54.326 54.000 -0.188 0.000 0.871 381 D CB 0.644 41.246 40.800 -0.329 0.000 1.190 381 D HN -0.048 nan 8.370 nan 0.000 0.459 382 R N 2.291 122.674 120.500 -0.196 0.000 2.515 382 R HA 0.205 4.545 4.340 0.000 0.000 0.294 382 R C 0.358 176.580 176.300 -0.130 0.000 1.021 382 R CA -0.047 55.990 56.100 -0.105 0.000 1.081 382 R CB 0.432 30.716 30.300 -0.028 0.000 1.263 382 R HN 0.205 nan 8.270 nan 0.000 0.557 383 R N -0.185 120.154 120.500 -0.268 0.000 2.629 383 R HA 0.145 4.485 4.340 0.000 0.000 0.386 383 R C -0.527 175.701 176.300 -0.121 0.000 1.071 383 R CA -0.181 55.823 56.100 -0.160 0.000 1.104 383 R CB 0.291 30.518 30.300 -0.122 0.000 1.370 383 R HN 0.146 nan 8.270 nan 0.000 0.574 384 H N 1.065 120.179 119.070 0.073 0.000 3.392 384 H HA 0.139 4.695 4.556 0.000 0.000 0.253 384 H C 0.023 175.452 175.328 0.169 0.000 1.682 384 H CA 0.378 56.499 56.048 0.122 0.000 1.535 384 H CB -0.403 29.462 29.762 0.173 0.000 1.823 384 H HN 0.143 nan 8.280 nan 0.000 0.576 385 I N 2.530 123.210 120.570 0.183 0.000 2.530 385 I HA 0.178 4.349 4.170 0.000 0.000 0.297 385 I C -0.455 175.722 176.117 0.099 0.000 1.011 385 I CA -1.044 60.336 61.300 0.134 0.000 1.107 385 I CB 2.449 40.479 38.000 0.050 0.000 1.285 385 I HN 0.131 nan 8.210 nan 0.000 0.436 386 L N 5.133 126.422 121.223 0.111 0.000 2.381 386 L HA 0.641 4.981 4.340 0.000 0.000 0.274 386 L C -0.598 176.316 176.870 0.074 0.000 0.988 386 L CA 0.184 55.038 54.840 0.024 0.000 0.824 386 L CB 1.915 43.954 42.059 -0.034 0.000 1.263 386 L HN 0.623 nan 8.230 nan 0.000 0.410 387 T N 2.874 117.470 114.554 0.070 0.000 2.906 387 T HA 0.783 5.133 4.350 0.000 0.000 0.295 387 T C 0.064 174.965 174.700 0.336 0.000 1.061 387 T CA 0.226 62.438 62.100 0.187 0.000 1.000 387 T CB 1.762 70.690 68.868 0.099 0.000 1.103 387 T HN 0.772 nan 8.240 nan 0.000 0.486 388 A N 2.761 125.842 122.820 0.435 0.000 2.508 388 A HA 0.293 4.613 4.320 0.000 0.000 0.250 388 A C 0.287 178.069 177.584 0.330 0.000 1.208 388 A CA -0.529 51.760 52.037 0.419 0.000 0.960 388 A CB 0.206 19.449 19.000 0.405 0.000 1.099 388 A HN 0.786 nan 8.150 nan 0.000 0.542 389 W N 2.419 123.849 121.300 0.216 0.000 2.422 389 W HA 0.311 4.971 4.660 0.000 0.000 0.349 389 W C -0.886 175.765 176.519 0.220 0.000 1.062 389 W CA -0.343 57.100 57.345 0.164 0.000 1.497 389 W CB 0.357 29.901 29.460 0.140 0.000 1.407 389 W HN 0.223 nan 8.180 nan 0.000 0.393 390 N N 7.290 125.849 118.700 -0.235 0.000 2.621 390 N HA 0.192 4.933 4.740 0.000 0.000 0.237 390 N C -1.856 173.445 175.510 -0.348 0.000 0.997 390 N CA -1.805 51.152 53.050 -0.155 0.000 0.918 390 N CB 1.650 39.967 38.487 -0.284 0.000 1.122 390 N HN 0.084 nan 8.380 nan 0.000 0.510 391 P HA -0.100 nan 4.420 nan 0.000 0.217 391 P C 0.906 178.118 177.300 -0.147 0.000 1.148 391 P CA 1.245 64.250 63.100 -0.158 0.000 0.834 391 P CB 0.466 32.186 31.700 0.033 0.000 0.783 392 S N -1.556 114.066 115.700 -0.130 0.000 2.461 392 S HA 0.064 4.534 4.470 0.000 0.000 0.228 392 S C 1.829 176.336 174.600 -0.155 0.000 1.005 392 S CA 1.001 59.132 58.200 -0.115 0.000 0.942 392 S CB -0.395 62.753 63.200 -0.087 0.000 0.776 392 S HN 0.166 nan 8.310 nan 0.000 0.514 393 A N 0.653 123.339 122.820 -0.223 0.000 2.197 393 A HA 0.379 4.699 4.320 0.000 0.000 0.210 393 A C 1.757 179.177 177.584 -0.273 0.000 1.180 393 A CA -0.088 51.803 52.037 -0.244 0.000 0.846 393 A CB -0.331 18.501 19.000 -0.279 0.000 0.884 393 A HN 0.371 nan 8.150 nan 0.000 0.487 394 L N 0.860 121.890 121.223 -0.321 0.000 2.030 394 L HA -0.351 3.989 4.340 0.000 0.000 0.222 394 L C 2.975 179.721 176.870 -0.208 0.000 1.082 394 L CA 2.137 56.780 54.840 -0.329 0.000 0.785 394 L CB -0.860 40.983 42.059 -0.361 0.000 0.895 394 L HN 0.610 nan 8.230 nan 0.000 0.439 395 S N -0.888 114.720 115.700 -0.154 0.000 2.440 395 S HA -0.266 4.204 4.470 0.000 0.000 0.240 395 S C 1.670 176.212 174.600 -0.098 0.000 1.014 395 S CA 1.434 59.573 58.200 -0.102 0.000 0.980 395 S CB -0.431 62.722 63.200 -0.078 0.000 0.775 395 S HN 0.589 nan 8.310 nan 0.000 0.499 396 Q N 0.023 119.739 119.800 -0.140 0.000 2.392 396 Q HA 0.326 4.666 4.340 0.000 0.000 0.203 396 Q C 0.085 175.964 176.000 -0.201 0.000 0.917 396 Q CA 0.031 55.748 55.803 -0.142 0.000 0.939 396 Q CB -0.060 28.571 28.738 -0.180 0.000 1.063 396 Q HN 0.604 nan 8.270 nan 0.000 0.516 397 M N 0.046 119.520 119.600 -0.210 0.000 2.211 397 M HA 0.202 4.682 4.480 0.000 0.000 0.356 397 M C 0.980 177.249 176.300 -0.052 0.000 1.216 397 M CA -0.243 54.939 55.300 -0.197 0.000 1.134 397 M CB 1.075 33.536 32.600 -0.231 0.000 1.564 397 M HN 0.060 nan 8.290 nan 0.000 0.463 398 A N 3.248 126.082 122.820 0.022 0.000 2.067 398 A HA 0.116 4.436 4.320 0.000 0.000 0.219 398 A C 0.403 178.170 177.584 0.305 0.000 1.158 398 A CA 1.196 53.356 52.037 0.205 0.000 0.661 398 A CB 0.059 19.222 19.000 0.271 0.000 0.801 398 A HN 0.621 nan 8.150 nan 0.000 0.452 399 L N -1.359 119.992 121.223 0.213 0.000 2.611 399 L HA 0.479 4.819 4.340 0.000 0.000 0.260 399 L C -3.018 173.909 176.870 0.094 0.000 0.924 399 L CA -1.712 53.259 54.840 0.219 0.000 0.901 399 L CB 1.863 44.112 42.059 0.317 0.000 1.369 399 L HN -0.169 nan 8.230 nan 0.000 0.415 400 P HA 0.285 nan 4.420 nan 0.000 0.269 400 P C -2.580 174.759 177.300 0.064 0.000 1.209 400 P CA -0.904 62.199 63.100 0.005 0.000 0.776 400 P CB -0.086 31.699 31.700 0.142 0.000 0.876 401 P HA -0.011 nan 4.420 nan 0.000 0.264 401 P C 0.146 177.655 177.300 0.348 0.000 1.193 401 P CA 0.367 63.404 63.100 -0.105 0.000 0.763 401 P CB 0.181 31.866 31.700 -0.025 0.000 0.810 402 C N 1.450 121.030 119.300 0.468 0.000 2.568 402 C HA 0.007 4.467 4.460 0.000 0.000 0.284 402 C C 1.132 176.369 174.990 0.412 0.000 1.338 402 C CA 0.299 59.570 59.018 0.421 0.000 1.724 402 C CB -1.598 26.402 27.740 0.433 0.000 2.131 402 C HN 0.688 nan 8.230 nan 0.000 0.513 403 H N -0.057 119.297 119.070 0.474 0.000 3.092 403 H HA 0.403 4.959 4.556 0.000 0.000 0.263 403 H C 0.830 176.438 175.328 0.468 0.000 1.611 403 H CA -0.416 55.826 56.048 0.322 0.000 1.457 403 H CB -0.068 29.868 29.762 0.291 0.000 1.731 403 H HN 0.024 nan 8.280 nan 0.000 0.532 404 V N 2.423 122.577 119.914 0.400 0.000 2.295 404 V HA -0.175 3.945 4.120 0.000 0.000 0.246 404 V C 0.972 177.297 176.094 0.384 0.000 1.049 404 V CA 1.511 64.058 62.300 0.411 0.000 1.024 404 V CB -0.255 31.762 31.823 0.323 0.000 0.648 404 V HN 0.710 nan 8.190 nan 0.000 0.447 405 L N -0.432 120.978 121.223 0.312 0.000 2.505 405 L HA 0.605 4.945 4.340 0.000 0.000 0.259 405 L C -1.025 175.936 176.870 0.152 0.000 0.952 405 L CA -0.279 54.703 54.840 0.236 0.000 0.840 405 L CB 2.286 44.450 42.059 0.175 0.000 1.358 405 L HN 0.177 nan 8.230 nan 0.000 0.409 406 S N 2.670 118.434 115.700 0.106 0.000 2.536 406 S HA 0.632 5.102 4.470 0.000 0.000 0.287 406 S C -1.164 173.341 174.600 -0.159 0.000 1.101 406 S CA -0.743 57.425 58.200 -0.053 0.000 0.950 406 S CB 1.994 65.191 63.200 -0.005 0.000 1.056 406 S HN 0.779 nan 8.310 nan 0.000 0.481 407 Q N 1.037 120.639 119.800 -0.330 0.000 2.377 407 Q HA 0.597 4.937 4.340 0.000 0.000 0.271 407 Q C -2.060 173.614 176.000 -0.544 0.000 1.077 407 Q CA -0.773 54.884 55.803 -0.245 0.000 0.820 407 Q CB 1.407 30.118 28.738 -0.045 0.000 1.347 407 Q HN 0.797 nan 8.270 nan 0.000 0.444 408 Y N 1.423 121.826 120.300 0.172 0.000 2.468 408 Y HA 0.494 5.044 4.550 0.000 0.000 0.342 408 Y C -1.178 174.869 175.900 0.245 0.000 1.021 408 Y CA -0.735 57.461 58.100 0.160 0.000 1.079 408 Y CB 1.698 40.201 38.460 0.071 0.000 1.226 408 Y HN 0.602 nan 8.280 nan 0.000 0.460 409 Y N 1.255 121.643 120.300 0.146 0.000 2.442 409 Y HA 0.689 5.239 4.550 0.000 0.000 0.344 409 Y C -1.600 174.293 175.900 -0.013 0.000 0.976 409 Y CA -1.164 56.992 58.100 0.093 0.000 1.040 409 Y CB 1.478 39.971 38.460 0.054 0.000 1.228 409 Y HN 0.381 nan 8.280 nan 0.000 0.451 410 V N 5.825 125.519 119.914 -0.367 0.000 2.328 410 V HA 0.270 4.390 4.120 0.000 0.000 0.278 410 V C 0.219 176.048 176.094 -0.441 0.000 1.021 410 V CA -0.536 61.502 62.300 -0.436 0.000 0.838 410 V CB 1.000 32.467 31.823 -0.592 0.000 0.999 410 V HN 0.911 nan 8.190 nan 0.000 0.447 411 T N 1.211 115.675 114.554 -0.151 0.000 2.748 411 T HA 0.076 4.426 4.350 0.000 0.000 0.304 411 T C 1.120 175.776 174.700 -0.074 0.000 1.041 411 T CA 0.069 62.169 62.100 0.001 0.000 1.033 411 T CB 0.400 69.333 68.868 0.109 0.000 0.995 411 T HN 0.605 nan 8.240 nan 0.000 0.536 412 N N 0.831 119.528 118.700 -0.005 0.000 2.309 412 N HA -0.103 4.637 4.740 0.000 0.000 0.182 412 N C 0.793 176.308 175.510 0.008 0.000 1.018 412 N CA 1.030 54.075 53.050 -0.007 0.000 0.876 412 N CB -0.076 38.424 38.487 0.021 0.000 0.972 412 N HN 0.765 nan 8.380 nan 0.000 0.434 413 D N 0.348 120.762 120.400 0.022 0.000 2.434 413 D HA -0.000 4.640 4.640 0.000 0.000 0.232 413 D C -0.347 175.975 176.300 0.038 0.000 1.166 413 D CA -0.080 53.942 54.000 0.036 0.000 0.830 413 D CB -0.402 40.426 40.800 0.047 0.000 0.960 413 D HN -0.013 nan 8.370 nan 0.000 0.497 414 N N -0.425 118.277 118.700 0.004 0.000 2.721 414 N HA -0.161 4.579 4.740 0.000 0.000 0.249 414 N C -0.697 174.820 175.510 0.011 0.000 1.072 414 N CA 0.489 53.542 53.050 0.006 0.000 0.710 414 N CB -2.029 36.562 38.487 0.173 0.000 0.993 414 N HN 0.395 nan 8.380 nan 0.000 0.547 415 C N 0.596 119.876 119.300 -0.033 0.000 2.365 415 C HA 0.634 5.094 4.460 0.000 0.000 0.349 415 C C 0.720 175.680 174.990 -0.050 0.000 1.191 415 C CA -0.868 58.159 59.018 0.014 0.000 2.114 415 C CB 1.301 29.068 27.740 0.044 0.000 2.367 415 C HN 0.397 nan 8.230 nan 0.000 0.530 416 L N 3.033 124.267 121.223 0.019 0.000 2.294 416 L HA 0.502 4.842 4.340 0.000 0.000 0.283 416 L C 0.024 176.966 176.870 0.120 0.000 1.015 416 L CA 0.738 55.599 54.840 0.034 0.000 0.831 416 L CB 0.903 43.018 42.059 0.094 0.000 1.217 416 L HN 0.740 nan 8.230 nan 0.000 0.420 417 S N 3.348 119.142 115.700 0.158 0.000 2.690 417 S HA 0.687 5.158 4.470 0.000 0.000 0.291 417 S C -0.963 173.735 174.600 0.164 0.000 1.138 417 S CA -0.564 57.719 58.200 0.139 0.000 1.013 417 S CB 1.480 64.738 63.200 0.098 0.000 1.053 417 S HN 0.828 nan 8.310 nan 0.000 0.539 418 C N 2.307 121.651 119.300 0.074 0.000 2.609 418 C HA 0.607 5.067 4.460 0.000 0.000 0.313 418 C C -1.029 173.891 174.990 -0.117 0.000 1.175 418 C CA -0.727 58.256 59.018 -0.059 0.000 1.434 418 C CB -0.144 27.663 27.740 0.111 0.000 2.005 418 C HN 0.992 nan 8.230 nan 0.000 0.471 419 N N 3.075 121.660 118.700 -0.192 0.000 2.321 419 N HA 0.739 5.479 4.740 0.000 0.000 0.299 419 N C -1.497 173.945 175.510 -0.113 0.000 1.048 419 N CA -0.546 52.471 53.050 -0.055 0.000 0.836 419 N CB 1.881 40.461 38.487 0.154 0.000 1.269 419 N HN 0.664 nan 8.380 nan 0.000 0.486 420 L N 2.768 123.932 121.223 -0.098 0.000 2.410 420 L HA 0.468 4.808 4.340 0.000 0.000 0.270 420 L C -1.829 175.074 176.870 0.054 0.000 0.983 420 L CA -0.714 54.031 54.840 -0.157 0.000 0.822 420 L CB 1.203 42.961 42.059 -0.501 0.000 1.285 420 L HN 0.497 nan 8.230 nan 0.000 0.409 421 Y N 3.750 124.073 120.300 0.038 0.000 2.331 421 Y HA 0.556 5.106 4.550 0.000 0.000 0.338 421 Y C -0.605 175.337 175.900 0.070 0.000 0.976 421 Y CA -0.128 58.030 58.100 0.097 0.000 1.137 421 Y CB 1.276 39.773 38.460 0.062 0.000 1.172 421 Y HN 0.761 nan 8.280 nan 0.000 0.478 422 Q N 6.738 126.185 119.800 -0.590 0.000 2.357 422 Q HA 0.279 4.620 4.340 0.000 0.000 0.266 422 Q C 0.784 176.529 176.000 -0.425 0.000 1.021 422 Q CA -0.711 54.922 55.803 -0.283 0.000 0.784 422 Q CB 0.985 29.651 28.738 -0.119 0.000 1.243 422 Q HN 0.975 nan 8.270 nan 0.000 0.465 423 R N 1.467 121.894 120.500 -0.123 0.000 2.096 423 R HA 0.035 4.376 4.340 0.000 0.000 0.235 423 R C 0.373 176.733 176.300 0.100 0.000 1.127 423 R CA 0.956 57.075 56.100 0.032 0.000 0.968 423 R CB 0.130 30.488 30.300 0.096 0.000 0.861 423 R HN 0.303 nan 8.270 nan 0.000 0.440 424 S N -0.804 114.979 115.700 0.139 0.000 2.538 424 S HA 0.479 4.949 4.470 0.000 0.000 0.288 424 S C -1.679 173.037 174.600 0.193 0.000 1.108 424 S CA -0.778 57.564 58.200 0.236 0.000 0.971 424 S CB 1.965 65.338 63.200 0.287 0.000 1.041 424 S HN 0.385 nan 8.310 nan 0.000 0.483 425 C N 4.502 123.866 119.300 0.107 0.000 2.505 425 C HA 0.524 4.984 4.460 0.000 0.000 0.342 425 C C -0.990 173.755 174.990 -0.408 0.000 1.121 425 C CA -0.686 58.298 59.018 -0.056 0.000 1.306 425 C CB 0.594 28.308 27.740 -0.042 0.000 1.897 425 C HN 0.957 nan 8.230 nan 0.000 0.446 426 D N 5.120 125.439 120.400 -0.135 0.000 2.435 426 D HA 0.120 4.760 4.640 0.000 0.000 0.230 426 D C 1.169 177.513 176.300 0.073 0.000 1.215 426 D CA -0.329 53.653 54.000 -0.031 0.000 0.947 426 D CB 0.625 41.620 40.800 0.325 0.000 1.048 426 D HN 0.498 nan 8.370 nan 0.000 0.512 427 L N 3.646 124.872 121.223 0.004 0.000 2.129 427 L HA -0.038 4.302 4.340 0.000 0.000 0.212 427 L C 2.310 179.350 176.870 0.282 0.000 1.087 427 L CA 1.814 56.739 54.840 0.140 0.000 0.757 427 L CB -1.116 40.953 42.059 0.018 0.000 0.896 427 L HN 0.586 nan 8.230 nan 0.000 0.434 428 G N -2.009 106.963 108.800 0.287 0.000 2.426 428 G HA2 -0.096 3.864 3.960 0.000 0.000 0.214 428 G HA3 -0.096 3.864 3.960 0.000 0.000 0.214 428 G C 1.564 176.540 174.900 0.127 0.000 1.156 428 G CA 0.552 45.793 45.100 0.236 0.000 0.802 428 G HN 0.308 nan 8.290 nan 0.000 0.534 429 L N 0.324 121.656 121.223 0.181 0.000 2.356 429 L HA 0.464 4.805 4.340 0.000 0.000 0.193 429 L C 2.660 179.636 176.870 0.175 0.000 1.087 429 L CA 1.941 56.850 54.840 0.115 0.000 0.817 429 L CB -0.702 41.413 42.059 0.094 0.000 1.035 429 L HN 0.121 nan 8.230 nan 0.000 0.482 430 G N -1.709 107.188 108.800 0.161 0.000 2.404 430 G HA2 -0.195 3.765 3.960 0.000 0.000 0.213 430 G HA3 -0.195 3.765 3.960 0.000 0.000 0.213 430 G C 1.610 176.659 174.900 0.248 0.000 1.189 430 G CA 0.798 45.998 45.100 0.167 0.000 0.796 430 G HN 0.395 nan 8.290 nan 0.000 0.532 431 S N 1.605 117.422 115.700 0.195 0.000 2.390 431 S HA -0.157 4.313 4.470 0.000 0.000 0.234 431 S C 0.397 175.020 174.600 0.039 0.000 1.063 431 S CA 2.270 60.564 58.200 0.157 0.000 1.108 431 S CB -0.968 62.384 63.200 0.254 0.000 0.975 431 S HN 0.273 nan 8.310 nan 0.000 0.442 432 P HA -0.066 nan 4.420 nan 0.000 0.216 432 P C 0.862 177.953 177.300 -0.348 0.000 1.150 432 P CA 1.195 64.081 63.100 -0.356 0.000 0.843 432 P CB -0.143 31.321 31.700 -0.393 0.000 0.787 433 F N -0.779 119.103 119.950 -0.113 0.000 2.206 433 F HA -0.089 4.438 4.527 0.000 0.000 0.298 433 F C 1.993 177.757 175.800 -0.060 0.000 1.090 433 F CA 1.285 59.240 58.000 -0.075 0.000 1.323 433 F CB -1.520 37.456 39.000 -0.039 0.000 1.028 433 F HN -0.107 nan 8.300 nan 0.000 0.492 434 N N 0.649 119.428 118.700 0.132 0.000 2.120 434 N HA -0.146 4.594 4.740 0.000 0.000 0.188 434 N C 1.881 177.412 175.510 0.034 0.000 1.024 434 N CA 1.375 54.487 53.050 0.102 0.000 0.852 434 N CB -0.331 38.216 38.487 0.100 0.000 1.003 434 N HN 0.155 nan 8.380 nan 0.000 0.424 435 I N 0.795 121.291 120.570 -0.123 0.000 2.099 435 I HA -0.322 3.849 4.170 0.000 0.000 0.239 435 I C 2.392 178.281 176.117 -0.380 0.000 1.066 435 I CA 1.326 62.432 61.300 -0.324 0.000 1.324 435 I CB -0.527 37.108 38.000 -0.610 0.000 1.037 435 I HN 0.173 nan 8.210 nan 0.000 0.401 436 A N -0.216 122.359 122.820 -0.408 0.000 1.883 436 A HA -0.262 4.058 4.320 0.000 0.000 0.217 436 A C 2.485 180.044 177.584 -0.040 0.000 1.186 436 A CA 2.355 54.174 52.037 -0.363 0.000 0.624 436 A CB -0.960 17.903 19.000 -0.229 0.000 0.822 436 A HN 0.421 nan 8.150 nan 0.000 0.444 437 S N -1.588 114.118 115.700 0.010 0.000 2.365 437 S HA -0.227 4.243 4.470 0.000 0.000 0.221 437 S C 1.884 176.477 174.600 -0.013 0.000 1.037 437 S CA 1.898 60.123 58.200 0.041 0.000 1.060 437 S CB -0.582 62.639 63.200 0.034 0.000 0.974 437 S HN 0.607 nan 8.310 nan 0.000 0.427 438 Y N 1.573 121.887 120.300 0.023 0.000 2.403 438 Y HA -0.004 4.546 4.550 0.000 0.000 0.291 438 Y C 2.480 178.413 175.900 0.054 0.000 1.143 438 Y CA 0.787 58.924 58.100 0.062 0.000 1.257 438 Y CB -0.534 37.943 38.460 0.029 0.000 0.984 438 Y HN 0.385 nan 8.280 nan 0.000 0.550 439 A N 0.143 123.001 122.820 0.064 0.000 1.873 439 A HA -0.144 4.176 4.320 0.000 0.000 0.215 439 A C 2.222 179.917 177.584 0.185 0.000 1.186 439 A CA 1.572 53.623 52.037 0.024 0.000 0.616 439 A CB -0.882 17.928 19.000 -0.317 0.000 0.823 439 A HN 0.431 nan 8.150 nan 0.000 0.442 440 I N -0.692 120.031 120.570 0.255 0.000 2.127 440 I HA -0.246 3.924 4.170 0.000 0.000 0.241 440 I C 2.473 178.670 176.117 0.132 0.000 1.075 440 I CA 1.444 62.871 61.300 0.211 0.000 1.334 440 I CB -0.393 37.728 38.000 0.201 0.000 1.040 440 I HN 0.399 nan 8.210 nan 0.000 0.405 441 L N 0.689 121.958 121.223 0.077 0.000 2.043 441 L HA -0.231 4.109 4.340 0.000 0.000 0.212 441 L C 2.447 179.349 176.870 0.052 0.000 1.075 441 L CA 2.194 57.050 54.840 0.027 0.000 0.752 441 L CB -1.038 40.989 42.059 -0.053 0.000 0.891 441 L HN 0.179 nan 8.230 nan 0.000 0.432 442 T N -0.329 114.306 114.554 0.136 0.000 2.746 442 T HA -0.203 4.147 4.350 0.000 0.000 0.267 442 T C 1.904 176.686 174.700 0.137 0.000 1.039 442 T CA 2.040 64.239 62.100 0.165 0.000 1.142 442 T CB -0.241 68.761 68.868 0.224 0.000 0.866 442 T HN 0.357 nan 8.240 nan 0.000 0.444 443 M N 0.391 120.087 119.600 0.159 0.000 2.108 443 M HA -0.076 4.404 4.480 0.000 0.000 0.261 443 M C 2.465 178.945 176.300 0.300 0.000 1.066 443 M CA 1.762 57.194 55.300 0.220 0.000 1.107 443 M CB -0.648 32.047 32.600 0.158 0.000 1.356 443 M HN 0.258 nan 8.290 nan 0.000 0.406 444 M N 0.235 119.930 119.600 0.158 0.000 2.067 444 M HA -0.194 4.286 4.480 0.000 0.000 0.260 444 M C 2.228 178.563 176.300 0.058 0.000 1.069 444 M CA 1.679 56.927 55.300 -0.086 0.000 1.117 444 M CB -0.692 31.696 32.600 -0.354 0.000 1.334 444 M HN 0.259 nan 8.290 nan 0.000 0.407 445 L N 0.052 121.283 121.223 0.013 0.000 2.081 445 L HA -0.227 4.113 4.340 0.000 0.000 0.212 445 L C 2.841 179.740 176.870 0.048 0.000 1.080 445 L CA 1.237 56.062 54.840 -0.026 0.000 0.754 445 L CB -0.892 41.065 42.059 -0.169 0.000 0.893 445 L HN 0.352 nan 8.230 nan 0.000 0.433 446 A N -0.801 122.089 122.820 0.117 0.000 1.873 446 A HA -0.258 4.062 4.320 0.000 0.000 0.215 446 A C 2.267 179.926 177.584 0.126 0.000 1.186 446 A CA 1.628 53.777 52.037 0.187 0.000 0.616 446 A CB -0.527 18.599 19.000 0.211 0.000 0.823 446 A HN 0.460 nan 8.150 nan 0.000 0.442 447 Q N -0.210 119.683 119.800 0.155 0.000 2.050 447 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 447 Q C 1.996 178.011 176.000 0.025 0.000 0.980 447 Q CA 2.023 57.901 55.803 0.125 0.000 0.840 447 Q CB -0.194 28.669 28.738 0.207 0.000 0.898 447 Q HN 0.405 nan 8.270 nan 0.000 0.424 448 V N -0.003 119.930 119.914 0.031 0.000 2.490 448 V HA -0.268 3.852 4.120 0.000 0.000 0.250 448 V C 1.938 177.974 176.094 -0.096 0.000 1.061 448 V CA 1.398 63.681 62.300 -0.028 0.000 1.064 448 V CB -0.258 31.569 31.823 0.007 0.000 0.670 448 V HN 0.514 nan 8.190 nan 0.000 0.461 449 C N 0.481 119.700 119.300 -0.135 0.000 2.754 449 C HA 0.533 4.993 4.460 0.000 0.000 0.276 449 C C 1.765 176.350 174.990 -0.676 0.000 1.264 449 C CA -0.113 58.720 59.018 -0.308 0.000 1.700 449 C CB -1.034 26.596 27.740 -0.184 0.000 1.885 449 C HN 0.792 nan 8.230 nan 0.000 0.607 450 G N 0.276 108.829 108.800 -0.412 0.000 2.198 450 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 450 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 450 G C -0.308 174.352 174.900 -0.399 0.000 1.042 450 G CA 0.246 45.118 45.100 -0.381 0.000 0.791 450 G HN 0.625 nan 8.290 nan 0.000 0.502 451 Y N -0.900 119.416 120.300 0.027 0.000 2.833 451 Y HA 0.751 5.301 4.550 0.000 0.000 0.319 451 Y C 0.678 176.610 175.900 0.053 0.000 1.254 451 Y CA -1.302 56.818 58.100 0.032 0.000 1.138 451 Y CB 1.224 39.697 38.460 0.021 0.000 1.352 451 Y HN 0.137 nan 8.280 nan 0.000 0.546 452 E N 1.541 121.894 120.200 0.254 0.000 2.343 452 E HA 0.303 4.653 4.350 0.000 0.000 0.270 452 E C -2.854 173.827 176.600 0.135 0.000 0.895 452 E CA -2.484 54.014 56.400 0.162 0.000 0.767 452 E CB 2.152 31.924 29.700 0.119 0.000 1.248 452 E HN 0.182 nan 8.360 nan 0.000 0.440 453 P HA -0.082 nan 4.420 nan 0.000 0.264 453 P C -0.368 176.968 177.300 0.060 0.000 1.183 453 P CA 0.434 63.587 63.100 0.087 0.000 0.763 453 P CB 1.099 32.838 31.700 0.066 0.000 0.807 454 G N 3.133 111.967 108.800 0.056 0.000 2.727 454 G HA2 0.218 4.178 3.960 0.000 0.000 0.212 454 G HA3 0.218 4.178 3.960 0.000 0.000 0.212 454 G C -0.526 174.371 174.900 -0.005 0.000 2.076 454 G CA -0.079 45.042 45.100 0.034 0.000 0.744 454 G HN 0.529 nan 8.290 nan 0.000 0.775 455 E N -0.956 119.240 120.200 -0.007 0.000 2.312 455 E HA 0.565 4.915 4.350 0.000 0.000 0.267 455 E C -1.790 174.792 176.600 -0.031 0.000 0.894 455 E CA -0.723 55.645 56.400 -0.054 0.000 0.773 455 E CB 2.894 32.546 29.700 -0.080 0.000 1.241 455 E HN 0.189 nan 8.360 nan 0.000 0.432 456 L N 1.798 122.996 121.223 -0.041 0.000 2.343 456 L HA 0.674 5.014 4.340 0.000 0.000 0.278 456 L C -1.488 175.352 176.870 -0.051 0.000 0.996 456 L CA -0.366 54.466 54.840 -0.014 0.000 0.831 456 L CB 1.249 43.321 42.059 0.022 0.000 1.232 456 L HN 0.590 nan 8.230 nan 0.000 0.413 457 A N 6.489 129.215 122.820 -0.157 0.000 2.318 457 A HA 0.813 5.133 4.320 0.000 0.000 0.317 457 A C -0.870 176.361 177.584 -0.588 0.000 1.159 457 A CA -0.426 51.389 52.037 -0.370 0.000 0.799 457 A CB 0.628 19.394 19.000 -0.390 0.000 1.194 457 A HN 0.683 nan 8.150 nan 0.000 0.479 458 I N 2.190 122.392 120.570 -0.614 0.000 2.406 458 I HA 0.379 4.549 4.170 0.000 0.000 0.290 458 I C -1.344 174.370 176.117 -0.672 0.000 0.999 458 I CA -0.298 60.681 61.300 -0.536 0.000 1.124 458 I CB 1.638 39.526 38.000 -0.187 0.000 1.289 458 I HN 0.592 nan 8.210 nan 0.000 0.441 459 F N 6.594 126.492 119.950 -0.087 0.000 2.375 459 F HA 0.479 5.007 4.527 0.000 0.000 0.361 459 F C 0.128 175.736 175.800 -0.319 0.000 1.117 459 F CA -0.824 57.116 58.000 -0.100 0.000 1.037 459 F CB 0.931 39.969 39.000 0.063 0.000 1.192 459 F HN 0.106 nan 8.300 nan 0.000 0.452 460 I N 2.422 122.912 120.570 -0.134 0.000 2.428 460 I HA 0.338 4.508 4.170 0.000 0.000 0.296 460 I C 0.981 176.912 176.117 -0.309 0.000 0.985 460 I CA -0.127 61.020 61.300 -0.257 0.000 1.260 460 I CB 1.163 39.088 38.000 -0.125 0.000 1.389 460 I HN 0.737 nan 8.210 nan 0.000 0.484 461 G N 4.115 112.712 108.800 -0.337 0.000 2.558 461 G HA2 -0.073 3.887 3.960 0.000 0.000 0.218 461 G HA3 -0.073 3.887 3.960 0.000 0.000 0.218 461 G C 0.152 175.062 174.900 0.017 0.000 1.567 461 G CA 0.170 45.136 45.100 -0.224 0.000 0.950 461 G HN 0.616 nan 8.290 nan 0.000 0.517 462 D N 1.885 122.460 120.400 0.291 0.000 2.453 462 D HA 0.458 5.098 4.640 0.000 0.000 0.223 462 D C -0.008 176.460 176.300 0.280 0.000 1.183 462 D CA -0.267 53.950 54.000 0.361 0.000 0.933 462 D CB 0.433 41.423 40.800 0.316 0.000 1.038 462 D HN 0.245 nan 8.370 nan 0.000 0.513 463 A N 5.507 128.419 122.820 0.155 0.000 2.302 463 A HA 0.434 4.754 4.320 0.000 0.000 0.295 463 A C -0.057 177.573 177.584 0.076 0.000 1.235 463 A CA -0.428 51.630 52.037 0.035 0.000 0.876 463 A CB 0.238 19.236 19.000 -0.004 0.000 1.133 463 A HN 0.726 nan 8.150 nan 0.000 0.533 464 H N 0.515 119.586 119.070 0.001 0.000 2.949 464 H HA 0.723 5.279 4.556 0.000 0.000 0.356 464 H C -1.731 173.578 175.328 -0.031 0.000 1.212 464 H CA -1.303 54.717 56.048 -0.048 0.000 1.136 464 H CB 1.414 31.076 29.762 -0.166 0.000 1.869 464 H HN 0.406 nan 8.280 nan 0.000 0.556 465 I N 1.933 122.566 120.570 0.104 0.000 2.447 465 I HA 0.158 4.328 4.170 0.000 0.000 0.287 465 I C -0.889 175.278 176.117 0.084 0.000 1.023 465 I CA -0.823 60.561 61.300 0.140 0.000 1.083 465 I CB 1.511 39.614 38.000 0.171 0.000 1.245 465 I HN 0.420 nan 8.210 nan 0.000 0.434 466 Y N 4.565 124.923 120.300 0.097 0.000 2.425 466 Y HA -0.031 4.519 4.550 0.000 0.000 0.331 466 Y C 1.777 177.666 175.900 -0.019 0.000 1.157 466 Y CA -0.009 58.043 58.100 -0.080 0.000 1.372 466 Y CB 0.688 38.919 38.460 -0.382 0.000 1.253 466 Y HN 0.612 nan 8.280 nan 0.000 0.536 467 E N 0.935 121.247 120.200 0.186 0.000 2.331 467 E HA -0.291 4.059 4.350 0.000 0.000 0.199 467 E C 0.359 177.078 176.600 0.198 0.000 1.008 467 E CA 1.681 58.250 56.400 0.281 0.000 0.843 467 E CB -0.538 29.351 29.700 0.314 0.000 0.761 467 E HN 0.906 nan 8.360 nan 0.000 0.507 468 N N -0.625 118.139 118.700 0.106 0.000 2.370 468 N HA -0.029 4.711 4.740 0.000 0.000 0.198 468 N C 0.839 176.489 175.510 0.233 0.000 1.156 468 N CA -0.026 53.092 53.050 0.113 0.000 0.839 468 N CB -0.033 38.489 38.487 0.058 0.000 0.989 468 N HN 0.307 nan 8.380 nan 0.000 0.468 469 H N -0.993 118.179 119.070 0.169 0.000 2.986 469 H HA 0.165 4.721 4.556 0.000 0.000 0.267 469 H C 1.151 176.545 175.328 0.111 0.000 1.072 469 H CA -0.651 55.481 56.048 0.140 0.000 1.202 469 H CB 0.658 30.525 29.762 0.174 0.000 1.535 469 H HN 0.047 nan 8.280 nan 0.000 0.522 470 L N 1.208 122.566 121.223 0.226 0.000 1.997 470 L HA -0.219 4.121 4.340 0.000 0.000 0.216 470 L C 2.613 179.537 176.870 0.090 0.000 1.074 470 L CA 2.324 57.242 54.840 0.130 0.000 0.763 470 L CB -1.122 40.997 42.059 0.100 0.000 0.890 470 L HN 0.419 nan 8.230 nan 0.000 0.434 471 T N -3.772 110.837 114.554 0.092 0.000 2.777 471 T HA -0.216 4.134 4.350 0.000 0.000 0.266 471 T C 1.805 176.540 174.700 0.058 0.000 1.040 471 T CA 1.078 63.216 62.100 0.063 0.000 1.141 471 T CB -0.354 68.550 68.868 0.060 0.000 0.868 471 T HN 0.192 nan 8.240 nan 0.000 0.444 472 Q N 1.423 121.269 119.800 0.076 0.000 2.030 472 Q HA 0.114 4.454 4.340 0.000 0.000 0.204 472 Q C 2.379 178.405 176.000 0.043 0.000 0.986 472 Q CA 1.300 57.134 55.803 0.052 0.000 0.843 472 Q CB -0.895 27.867 28.738 0.039 0.000 0.904 472 Q HN 0.496 nan 8.270 nan 0.000 0.420 473 L N -0.069 121.192 121.223 0.063 0.000 2.201 473 L HA -0.164 4.176 4.340 0.000 0.000 0.212 473 L C 2.096 178.978 176.870 0.021 0.000 1.105 473 L CA 0.840 55.710 54.840 0.051 0.000 0.775 473 L CB -0.281 41.821 42.059 0.070 0.000 0.913 473 L HN 0.116 nan 8.230 nan 0.000 0.440 474 K N 0.425 120.837 120.400 0.020 0.000 2.057 474 K HA -0.200 4.120 4.320 0.000 0.000 0.206 474 K C 1.996 178.592 176.600 -0.006 0.000 1.050 474 K CA 1.194 57.483 56.287 0.004 0.000 0.935 474 K CB -0.088 32.417 32.500 0.008 0.000 0.715 474 K HN 0.126 nan 8.250 nan 0.000 0.439 475 E N 0.719 120.919 120.200 -0.001 0.000 2.051 475 E HA -0.245 4.105 4.350 0.000 0.000 0.192 475 E C 2.025 178.598 176.600 -0.045 0.000 0.991 475 E CA 1.780 58.172 56.400 -0.014 0.000 0.799 475 E CB -0.255 29.446 29.700 0.002 0.000 0.748 475 E HN 0.376 nan 8.360 nan 0.000 0.449 476 Q N -0.119 119.660 119.800 -0.034 0.000 2.061 476 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 476 Q C 2.274 178.217 176.000 -0.095 0.000 0.984 476 Q CA 1.835 57.601 55.803 -0.062 0.000 0.846 476 Q CB -0.260 28.480 28.738 0.004 0.000 0.902 476 Q HN 0.429 nan 8.270 nan 0.000 0.421 477 L N 0.803 121.994 121.223 -0.054 0.000 2.353 477 L HA -0.137 4.203 4.340 0.000 0.000 0.220 477 L C 2.352 179.176 176.870 -0.076 0.000 1.133 477 L CA 1.098 55.903 54.840 -0.059 0.000 0.798 477 L CB -0.306 41.735 42.059 -0.030 0.000 0.922 477 L HN 0.347 nan 8.230 nan 0.000 0.445 478 S N -1.049 114.600 115.700 -0.085 0.000 2.562 478 S HA 0.027 4.497 4.470 0.000 0.000 0.221 478 S C 0.896 175.416 174.600 -0.134 0.000 0.975 478 S CA -0.292 57.862 58.200 -0.077 0.000 0.918 478 S CB -0.063 63.108 63.200 -0.049 0.000 0.772 478 S HN 0.326 nan 8.310 nan 0.000 0.531 479 R N 1.620 121.963 120.500 -0.262 0.000 2.297 479 R HA 0.439 4.779 4.340 0.000 0.000 0.308 479 R C -0.706 175.380 176.300 -0.357 0.000 1.029 479 R CA -0.226 55.570 56.100 -0.507 0.000 0.929 479 R CB 0.914 30.543 30.300 -1.119 0.000 1.046 479 R HN 0.062 nan 8.270 nan 0.000 0.461 480 T N 5.487 119.939 114.554 -0.169 0.000 2.832 480 T HA 0.184 4.534 4.350 0.000 0.000 0.296 480 T C -2.162 172.509 174.700 -0.048 0.000 0.968 480 T CA -1.338 60.728 62.100 -0.057 0.000 1.107 480 T CB 1.008 69.916 68.868 0.066 0.000 0.916 480 T HN 0.289 nan 8.240 nan 0.000 0.517 481 P HA 0.179 nan 4.420 nan 0.000 0.267 481 P C -0.075 177.146 177.300 -0.131 0.000 1.200 481 P CA -0.077 62.821 63.100 -0.338 0.000 0.772 481 P CB 0.614 31.757 31.700 -0.928 0.000 0.855 482 R N 2.983 123.457 120.500 -0.043 0.000 2.828 482 R HA 0.492 4.832 4.340 0.000 0.000 0.264 482 R C -2.275 174.067 176.300 0.069 0.000 1.022 482 R CA -2.305 53.820 56.100 0.042 0.000 1.021 482 R CB 0.857 31.202 30.300 0.074 0.000 1.163 482 R HN 0.383 nan 8.270 nan 0.000 0.494 483 P HA -0.075 nan 4.420 nan 0.000 0.266 483 P C -0.628 176.741 177.300 0.114 0.000 1.195 483 P CA 0.304 63.415 63.100 0.019 0.000 0.768 483 P CB 0.375 32.073 31.700 -0.003 0.000 0.838 484 F N 4.075 124.062 119.950 0.061 0.000 2.539 484 F HA 0.154 4.681 4.527 0.000 0.000 0.340 484 F C -0.953 174.882 175.800 0.058 0.000 1.185 484 F CA -1.529 56.515 58.000 0.073 0.000 1.333 484 F CB -0.805 38.188 39.000 -0.012 0.000 1.152 484 F HN 0.332 nan 8.300 nan 0.000 0.602 485 P HA 0.146 nan 4.420 nan 0.000 0.317 485 P C -1.259 176.086 177.300 0.074 0.000 1.307 485 P CA -0.363 62.823 63.100 0.144 0.000 0.749 485 P CB 1.033 32.785 31.700 0.087 0.000 1.377 486 Q N -0.927 118.864 119.800 -0.016 0.000 2.377 486 Q HA 0.605 4.945 4.340 0.000 0.000 0.271 486 Q C -1.039 174.834 176.000 -0.212 0.000 1.077 486 Q CA -0.811 54.953 55.803 -0.066 0.000 0.820 486 Q CB 2.073 30.781 28.738 -0.051 0.000 1.347 486 Q HN 0.322 nan 8.270 nan 0.000 0.444 487 L N 1.857 122.886 121.223 -0.323 0.000 2.381 487 L HA 0.546 4.886 4.340 0.000 0.000 0.274 487 L C -1.422 175.133 176.870 -0.525 0.000 0.988 487 L CA -0.236 54.256 54.840 -0.580 0.000 0.824 487 L CB 1.232 42.617 42.059 -1.123 0.000 1.263 487 L HN 0.314 nan 8.230 nan 0.000 0.410 488 K N 4.113 124.212 120.400 -0.502 0.000 2.477 488 K HA 0.514 4.834 4.320 0.000 0.000 0.255 488 K C -1.409 174.942 176.600 -0.414 0.000 0.952 488 K CA -0.450 55.572 56.287 -0.443 0.000 0.826 488 K CB 1.894 34.263 32.500 -0.219 0.000 1.331 488 K HN 0.255 nan 8.250 nan 0.000 0.437 489 F N 1.587 121.493 119.950 -0.074 0.000 2.394 489 F HA 0.340 4.867 4.527 0.000 0.000 0.340 489 F C 1.646 177.423 175.800 -0.039 0.000 1.105 489 F CA -0.652 57.335 58.000 -0.022 0.000 1.124 489 F CB 1.049 40.121 39.000 0.120 0.000 1.145 489 F HN 0.369 nan 8.300 nan 0.000 0.505 490 K N 1.849 122.329 120.400 0.133 0.000 2.432 490 K HA 0.034 4.354 4.320 0.000 0.000 0.196 490 K C 0.263 176.882 176.600 0.032 0.000 1.038 490 K CA 0.540 56.846 56.287 0.032 0.000 0.986 490 K CB 0.285 32.766 32.500 -0.032 0.000 0.782 490 K HN 0.621 nan 8.250 nan 0.000 0.485 491 R N -0.164 120.368 120.500 0.053 0.000 2.692 491 R HA 0.268 4.608 4.340 0.000 0.000 0.269 491 R C -1.659 174.616 176.300 -0.041 0.000 1.030 491 R CA -1.012 55.082 56.100 -0.009 0.000 0.882 491 R CB 0.879 31.147 30.300 -0.053 0.000 1.250 491 R HN -0.247 nan 8.270 nan 0.000 0.465 492 K N 2.516 122.875 120.400 -0.068 0.000 2.263 492 K HA 0.184 4.504 4.320 0.000 0.000 0.282 492 K C 0.205 176.674 176.600 -0.218 0.000 1.089 492 K CA -0.627 55.593 56.287 -0.112 0.000 0.907 492 K CB 0.987 33.449 32.500 -0.063 0.000 1.148 492 K HN 0.516 nan 8.250 nan 0.000 0.470 493 V N 1.958 121.621 119.914 -0.417 0.000 2.924 493 V HA 0.114 4.234 4.120 0.000 0.000 0.305 493 V C 1.068 176.969 176.094 -0.321 0.000 1.073 493 V CA 0.156 62.161 62.300 -0.492 0.000 1.098 493 V CB 1.418 32.646 31.823 -0.991 0.000 1.000 493 V HN 0.981 nan 8.190 nan 0.000 0.484 494 E N 2.326 122.385 120.200 -0.235 0.000 2.127 494 E HA 0.048 4.398 4.350 0.000 0.000 0.191 494 E C 0.669 177.189 176.600 -0.135 0.000 0.964 494 E CA 0.196 56.504 56.400 -0.153 0.000 0.832 494 E CB 0.071 29.706 29.700 -0.110 0.000 0.790 494 E HN 0.708 nan 8.360 nan 0.000 0.465 495 N N 0.783 119.397 118.700 -0.143 0.000 2.342 495 N HA 0.117 4.857 4.740 0.000 0.000 0.293 495 N C 0.491 175.948 175.510 -0.089 0.000 1.026 495 N CA -0.309 52.688 53.050 -0.088 0.000 0.857 495 N CB 2.036 40.492 38.487 -0.052 0.000 1.256 495 N HN 0.161 nan 8.380 nan 0.000 0.484 496 I N 2.760 123.330 120.570 -0.000 0.000 2.381 496 I HA -0.280 3.890 4.170 0.000 0.000 0.255 496 I C 1.665 177.911 176.117 0.215 0.000 1.140 496 I CA 1.630 63.020 61.300 0.151 0.000 1.404 496 I CB 0.251 38.340 38.000 0.148 0.000 1.075 496 I HN 0.657 nan 8.210 nan 0.000 0.433 497 E N -0.690 119.573 120.200 0.105 0.000 2.502 497 E HA -0.122 4.228 4.350 0.000 0.000 0.194 497 E C 0.596 177.251 176.600 0.092 0.000 1.062 497 E CA 0.330 56.802 56.400 0.119 0.000 0.867 497 E CB -0.170 29.579 29.700 0.083 0.000 0.888 497 E HN 0.527 nan 8.360 nan 0.000 0.510 498 D N 0.675 121.075 120.400 0.001 0.000 2.349 498 D HA 0.052 4.692 4.640 0.000 0.000 0.215 498 D C -0.136 176.140 176.300 -0.040 0.000 1.016 498 D CA 0.075 54.042 54.000 -0.055 0.000 0.870 498 D CB -0.191 40.514 40.800 -0.158 0.000 0.917 498 D HN 0.112 nan 8.370 nan 0.000 0.524 499 F N 1.892 121.878 119.950 0.059 0.000 2.608 499 F HA 0.014 4.541 4.527 0.000 0.000 0.380 499 F C 1.340 177.334 175.800 0.323 0.000 1.083 499 F CA 0.329 58.406 58.000 0.129 0.000 1.266 499 F CB 0.559 39.664 39.000 0.175 0.000 1.076 499 F HN -0.454 nan 8.300 nan 0.000 0.574 500 K N 3.780 124.446 120.400 0.443 0.000 2.385 500 K HA 0.007 4.327 4.320 0.000 0.000 0.248 500 K C 0.587 177.261 176.600 0.124 0.000 0.955 500 K CA -0.745 55.784 56.287 0.403 0.000 0.816 500 K CB 1.407 34.027 32.500 0.200 0.000 1.250 500 K HN 0.845 nan 8.250 nan 0.000 0.434 501 W N 2.253 123.445 121.300 -0.180 0.000 2.305 501 W HA -0.274 4.386 4.660 0.000 0.000 0.308 501 W C 0.700 177.032 176.519 -0.312 0.000 1.226 501 W CA 1.925 58.936 57.345 -0.556 0.000 1.253 501 W CB 0.402 29.767 29.460 -0.158 0.000 1.146 501 W HN 0.702 nan 8.180 nan 0.000 0.507 502 E N 0.586 120.676 120.200 -0.184 0.000 2.267 502 E HA -0.212 4.138 4.350 0.000 0.000 0.197 502 E C 1.357 177.799 176.600 -0.264 0.000 0.998 502 E CA 1.643 57.878 56.400 -0.275 0.000 0.830 502 E CB -0.677 28.967 29.700 -0.093 0.000 0.751 502 E HN 0.249 nan 8.360 nan 0.000 0.491 503 D N -0.276 120.024 120.400 -0.166 0.000 2.348 503 D HA -0.012 4.628 4.640 0.000 0.000 0.216 503 D C 0.323 176.592 176.300 -0.052 0.000 0.970 503 D CA 0.503 54.475 54.000 -0.046 0.000 0.889 503 D CB 0.153 41.014 40.800 0.103 0.000 0.912 503 D HN 0.238 nan 8.370 nan 0.000 0.524 504 I N 0.956 121.336 120.570 -0.317 0.000 2.385 504 I HA 0.165 4.335 4.170 0.000 0.000 0.294 504 I C 0.389 176.189 176.117 -0.528 0.000 0.988 504 I CA -0.376 60.678 61.300 -0.410 0.000 1.265 504 I CB 1.526 39.181 38.000 -0.575 0.000 1.388 504 I HN -0.342 nan 8.210 nan 0.000 0.480 505 E N 6.239 126.192 120.200 -0.411 0.000 2.185 505 E HA 0.385 4.735 4.350 0.000 0.000 0.261 505 E C -1.194 175.194 176.600 -0.353 0.000 0.879 505 E CA -0.603 55.586 56.400 -0.352 0.000 0.756 505 E CB 2.207 31.762 29.700 -0.243 0.000 1.152 505 E HN 0.452 nan 8.360 nan 0.000 0.416 506 L N 6.573 127.608 121.223 -0.314 0.000 2.272 506 L HA 0.446 4.786 4.340 0.000 0.000 0.284 506 L C -0.845 175.916 176.870 -0.181 0.000 1.045 506 L CA -0.453 54.223 54.840 -0.273 0.000 0.842 506 L CB 0.350 42.276 42.059 -0.222 0.000 1.224 506 L HN 0.508 nan 8.230 nan 0.000 0.430 507 I N 3.942 124.413 120.570 -0.165 0.000 2.331 507 I HA 0.322 4.492 4.170 0.000 0.000 0.292 507 I C 1.211 177.276 176.117 -0.087 0.000 0.998 507 I CA -0.199 61.036 61.300 -0.107 0.000 1.267 507 I CB 1.405 39.357 38.000 -0.080 0.000 1.386 507 I HN 0.786 nan 8.210 nan 0.000 0.476 508 G N 4.599 113.316 108.800 -0.138 0.000 2.198 508 G HA2 -0.329 3.631 3.960 0.000 0.000 0.257 508 G HA3 -0.329 3.631 3.960 0.000 0.000 0.257 508 G C -0.147 174.511 174.900 -0.402 0.000 1.042 508 G CA -0.228 44.732 45.100 -0.232 0.000 0.791 508 G HN 0.709 nan 8.290 nan 0.000 0.502 509 Y N 0.218 120.163 120.300 -0.591 0.000 2.404 509 Y HA 0.532 5.082 4.550 0.000 0.000 0.344 509 Y C -0.012 175.516 175.900 -0.619 0.000 0.995 509 Y CA -1.280 56.582 58.100 -0.396 0.000 1.201 509 Y CB 0.617 38.960 38.460 -0.196 0.000 1.151 509 Y HN 0.167 nan 8.280 nan 0.000 0.517 510 Y N 7.471 127.678 120.300 -0.155 0.000 2.495 510 Y HA 0.279 4.829 4.550 0.000 0.000 0.362 510 Y C -2.284 173.402 175.900 -0.356 0.000 0.956 510 Y CA -2.833 55.121 58.100 -0.244 0.000 1.127 510 Y CB -0.145 38.246 38.460 -0.113 0.000 1.173 510 Y HN 0.530 nan 8.280 nan 0.000 0.639 511 P HA 0.048 nan 4.420 nan 0.000 0.274 511 P C -0.507 176.698 177.300 -0.157 0.000 1.256 511 P CA -0.074 62.830 63.100 -0.327 0.000 0.795 511 P CB 1.334 32.692 31.700 -0.569 0.000 1.038 512 Y N 0.146 120.387 120.300 -0.098 0.000 2.298 512 Y HA 0.208 4.758 4.550 0.000 0.000 0.329 512 Y C -1.150 174.722 175.900 -0.047 0.000 1.293 512 Y CA -1.859 56.210 58.100 -0.052 0.000 1.388 512 Y CB -0.821 37.619 38.460 -0.032 0.000 1.309 512 Y HN 0.324 nan 8.280 nan 0.000 0.544 513 P HA -0.087 nan 4.420 nan 0.000 0.266 513 P C -0.094 177.252 177.300 0.077 0.000 1.186 513 P CA 0.019 63.165 63.100 0.075 0.000 0.767 513 P CB 0.396 32.138 31.700 0.070 0.000 0.820 514 T N 1.455 116.044 114.554 0.058 0.000 2.903 514 T HA 0.263 4.613 4.350 0.000 0.000 0.314 514 T C 0.143 174.875 174.700 0.054 0.000 1.078 514 T CA -0.282 61.855 62.100 0.061 0.000 1.114 514 T CB -0.309 68.598 68.868 0.066 0.000 0.987 514 T HN 0.227 nan 8.240 nan 0.000 0.548 515 I N 3.507 124.106 120.570 0.049 0.000 2.410 515 I HA 0.328 4.498 4.170 0.000 0.000 0.286 515 I C 0.411 176.544 176.117 0.027 0.000 1.009 515 I CA -1.099 60.222 61.300 0.035 0.000 1.111 515 I CB 1.735 39.751 38.000 0.026 0.000 1.262 515 I HN 0.514 nan 8.210 nan 0.000 0.443 516 K N 7.900 128.315 120.400 0.025 0.000 2.383 516 K HA 0.408 4.728 4.320 0.000 0.000 0.286 516 K C -0.898 175.701 176.600 -0.003 0.000 1.051 516 K CA 0.272 56.569 56.287 0.017 0.000 0.974 516 K CB 0.610 33.124 32.500 0.023 0.000 0.968 516 K HN 0.620 nan 8.250 nan 0.000 0.475 517 M N 3.857 123.437 119.600 -0.034 0.000 2.165 517 M HA 0.200 4.680 4.480 0.000 0.000 0.283 517 M C -0.873 175.422 176.300 -0.008 0.000 0.978 517 M CA -0.727 54.514 55.300 -0.098 0.000 0.948 517 M CB 1.950 34.314 32.600 -0.394 0.000 1.599 517 M HN 0.315 nan 8.290 nan 0.000 0.450 518 D N 4.052 124.518 120.400 0.111 0.000 2.302 518 D HA 0.268 4.908 4.640 0.000 0.000 0.248 518 D C -0.341 176.023 176.300 0.106 0.000 1.094 518 D CA -0.033 54.016 54.000 0.082 0.000 0.897 518 D CB 1.708 42.535 40.800 0.045 0.000 1.200 518 D HN 0.583 nan 8.370 nan 0.000 0.429 519 M N 1.146 120.728 119.600 -0.030 0.000 2.255 519 M HA 0.377 4.858 4.480 0.000 0.000 0.336 519 M C -0.860 175.312 176.300 -0.212 0.000 1.135 519 M CA -0.383 54.833 55.300 -0.141 0.000 1.145 519 M CB 1.059 33.559 32.600 -0.167 0.000 1.473 519 M HN 0.358 nan 8.290 nan 0.000 0.462 520 A N 4.376 126.982 122.820 -0.357 0.000 2.260 520 A HA 0.574 4.894 4.320 0.000 0.000 0.314 520 A C -0.294 177.159 177.584 -0.218 0.000 1.257 520 A CA -0.776 51.082 52.037 -0.298 0.000 0.871 520 A CB 0.366 19.106 19.000 -0.432 0.000 1.166 520 A HN 0.736 nan 8.150 nan 0.000 0.522 521 V N 0.000 119.825 119.914 -0.148 0.000 2.409 521 V HA 0.000 4.120 4.120 0.000 0.000 0.244 521 V CA 0.000 62.206 62.300 -0.156 0.000 1.235 521 V CB 0.000 31.764 31.823 -0.099 0.000 1.184 521 V HN 0.000 nan 8.190 nan 0.000 0.556