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 3dl6_1_E 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 MIFEKQEKXX XXXXXXXXXX LKSIDDTVDL DATA SEQUENCE LGEIFGIRKM GNRHKFPKEE IYNTPSIRFG REHYEFQYLD LLSRVLENGA DATA SEQUENCE YRENRTGIST YSIFGQMMRF DMRESFPLLT TKKVFIRGIF 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 0.000 176.603 176.600 0.005 0.000 1.382 3 E CA 0.000 56.403 56.400 0.005 0.000 0.976 3 E CB 0.000 29.701 29.700 0.001 0.000 0.812 4 K N 0.115 120.518 120.400 0.004 0.000 2.801 4 K HA 0.328 4.648 4.320 0.000 0.000 0.287 4 K C -1.984 174.612 176.600 -0.006 0.000 1.084 4 K CA -0.511 55.775 56.287 -0.002 0.000 0.901 4 K CB 0.746 33.246 32.500 -0.000 0.000 1.405 4 K HN 0.503 nan 8.250 nan 0.000 0.378 5 N N 0.986 119.668 118.700 -0.030 0.000 2.529 5 N HA 0.476 5.216 4.740 0.000 0.000 0.278 5 N C -1.560 173.901 175.510 -0.082 0.000 1.146 5 N CA -0.254 52.769 53.050 -0.046 0.000 0.980 5 N CB 1.266 39.713 38.487 -0.067 0.000 1.124 5 N HN 0.217 nan 8.380 nan 0.000 0.458 6 V N 2.309 122.200 119.914 -0.038 0.000 2.385 6 V HA 0.335 4.455 4.120 0.000 0.000 0.277 6 V C -0.784 175.321 176.094 0.019 0.000 1.012 6 V CA -0.689 61.594 62.300 -0.028 0.000 0.832 6 V CB 0.890 32.760 31.823 0.078 0.000 1.028 6 V HN 0.729 nan 8.190 nan 0.000 0.436 7 S N 5.056 120.709 115.700 -0.077 0.000 2.565 7 S HA 0.677 5.147 4.470 0.000 0.000 0.290 7 S C -0.221 174.535 174.600 0.259 0.000 1.150 7 S CA -0.506 57.770 58.200 0.127 0.000 1.058 7 S CB 2.146 65.519 63.200 0.288 0.000 1.032 7 S HN 0.543 nan 8.310 nan 0.000 0.510 8 I N 2.533 123.291 120.570 0.315 0.000 2.440 8 I HA 0.410 4.580 4.170 0.000 0.000 0.294 8 I C -0.950 175.415 176.117 0.413 0.000 0.995 8 I CA -0.543 60.969 61.300 0.354 0.000 1.306 8 I CB 1.322 39.476 38.000 0.257 0.000 1.407 8 I HN 0.293 nan 8.210 nan 0.000 0.501 9 V N 7.182 127.350 119.914 0.422 0.000 2.656 9 V HA 0.682 4.802 4.120 0.000 0.000 0.307 9 V C -0.330 175.956 176.094 0.321 0.000 1.051 9 V CA -0.535 61.987 62.300 0.370 0.000 0.893 9 V CB 2.042 34.027 31.823 0.269 0.000 0.999 9 V HN 0.546 nan 8.190 nan 0.000 0.426 10 V N 2.722 122.742 119.914 0.177 0.000 3.285 10 V HA 0.966 5.086 4.120 0.000 0.000 0.293 10 V C -1.678 174.449 176.094 0.055 0.000 1.563 10 V CA 0.057 62.376 62.300 0.031 0.000 1.058 10 V CB 2.484 33.985 31.823 -0.536 0.000 1.142 10 V HN 1.631 nan 8.190 nan 0.000 0.470 11 A N 1.891 124.746 122.820 0.059 0.000 2.547 11 A HA 0.995 5.315 4.320 0.000 0.000 0.279 11 A C -0.516 177.219 177.584 0.252 0.000 1.088 11 A CA 0.225 52.356 52.037 0.157 0.000 0.796 11 A CB 0.904 20.101 19.000 0.329 0.000 1.308 11 A HN 2.288 nan 8.150 nan 0.000 0.415 12 A N 1.413 124.270 122.820 0.062 0.000 2.346 12 A HA 0.903 5.223 4.320 0.000 0.000 0.313 12 A C 0.529 178.098 177.584 -0.024 0.000 1.140 12 A CA 0.048 52.136 52.037 0.084 0.000 0.826 12 A CB 0.841 19.822 19.000 -0.032 0.000 1.332 12 A HN 2.079 nan 8.150 nan 0.000 0.457 13 S N 0.484 116.148 115.700 -0.061 0.000 2.533 13 S HA 0.208 4.678 4.470 0.000 0.000 0.282 13 S C 1.186 175.674 174.600 -0.186 0.000 1.304 13 S CA 0.060 58.162 58.200 -0.164 0.000 1.063 13 S CB 0.842 63.944 63.200 -0.163 0.000 0.881 13 S HN 1.890 nan 8.310 nan 0.000 0.493 14 V N 4.879 124.656 119.914 -0.228 0.000 2.226 14 V HA -0.267 3.853 4.120 0.000 0.000 0.254 14 V C 1.917 177.897 176.094 -0.190 0.000 1.065 14 V CA 2.595 64.773 62.300 -0.203 0.000 1.039 14 V CB -0.913 30.764 31.823 -0.244 0.000 0.653 14 V HN 0.936 nan 8.190 nan 0.000 0.450 15 L N 0.394 121.461 121.223 -0.259 0.000 2.034 15 L HA -0.025 4.315 4.340 0.000 0.000 0.203 15 L C 2.587 179.385 176.870 -0.119 0.000 1.074 15 L CA 1.946 56.672 54.840 -0.191 0.000 0.748 15 L CB -0.872 41.063 42.059 -0.207 0.000 0.905 15 L HN 0.603 nan 8.230 nan 0.000 0.439 16 S N -2.200 113.438 115.700 -0.104 0.000 2.575 16 S HA 0.063 4.533 4.470 0.000 0.000 0.215 16 S C 0.890 175.477 174.600 -0.021 0.000 0.966 16 S CA 0.261 58.429 58.200 -0.054 0.000 0.911 16 S CB 0.412 63.627 63.200 0.025 0.000 0.780 16 S HN 0.340 nan 8.310 nan 0.000 0.514 17 S N 0.471 116.127 115.700 -0.073 0.000 3.672 17 S HA -0.095 4.375 4.470 0.000 0.000 0.319 17 S C 0.620 175.190 174.600 -0.049 0.000 1.151 17 S CA 0.343 58.540 58.200 -0.004 0.000 0.911 17 S CB -1.990 61.273 63.200 0.106 0.000 0.939 17 S HN 1.109 nan 8.310 nan 0.000 0.524 18 G N 0.651 109.166 108.800 -0.474 0.000 2.406 18 G HA2 0.518 4.478 3.960 0.000 0.000 0.251 18 G HA3 0.518 4.478 3.960 0.000 0.000 0.251 18 G C 0.770 175.383 174.900 -0.478 0.000 1.271 18 G CA -0.107 44.314 45.100 -1.131 0.000 0.859 18 G HN 0.924 nan 8.290 nan 0.000 0.540 19 I N -0.131 120.294 120.570 -0.242 0.000 4.557 19 I HA 0.494 4.664 4.170 0.000 0.000 0.333 19 I C 0.555 176.586 176.117 -0.143 0.000 1.332 19 I CA -0.305 60.961 61.300 -0.057 0.000 1.240 19 I CB 0.871 38.913 38.000 0.071 0.000 1.312 19 I HN 0.540 nan 8.210 nan 0.000 0.457 20 G N 1.719 110.470 108.800 -0.081 0.000 2.660 20 G HA2 0.776 4.736 3.960 0.000 0.000 0.294 20 G HA3 0.776 4.736 3.960 0.000 0.000 0.294 20 G C -1.774 173.096 174.900 -0.051 0.000 1.369 20 G CA -0.685 44.355 45.100 -0.100 0.000 0.912 20 G HN 0.177 nan 8.290 nan 0.000 0.479 21 I N 0.340 120.851 120.570 -0.098 0.000 2.744 21 I HA 0.194 4.364 4.170 0.000 0.000 0.285 21 I C -0.957 175.103 176.117 -0.094 0.000 1.530 21 I CA -0.857 60.388 61.300 -0.092 0.000 1.064 21 I CB 1.678 39.599 38.000 -0.132 0.000 1.429 21 I HN 0.608 nan 8.210 nan 0.000 0.425 22 N N 5.898 124.556 118.700 -0.069 0.000 2.777 22 N HA -0.227 4.513 4.740 0.000 0.000 0.290 22 N C 1.003 176.468 175.510 -0.074 0.000 1.040 22 N CA 1.508 54.522 53.050 -0.062 0.000 0.819 22 N CB -0.848 37.604 38.487 -0.059 0.000 0.952 22 N HN 1.210 nan 8.380 nan 0.000 0.584 23 G N -0.640 108.117 108.800 -0.072 0.000 2.196 23 G HA2 -0.363 3.597 3.960 0.000 0.000 0.268 23 G HA3 -0.363 3.597 3.960 0.000 0.000 0.268 23 G C 0.062 174.898 174.900 -0.106 0.000 0.975 23 G CA 1.072 46.126 45.100 -0.078 0.000 0.648 23 G HN 0.622 nan 8.290 nan 0.000 0.538 24 Q N -1.004 118.720 119.800 -0.126 0.000 2.378 24 Q HA 0.750 5.090 4.340 0.000 0.000 0.276 24 Q C 0.243 176.101 176.000 -0.236 0.000 1.083 24 Q CA -1.061 54.643 55.803 -0.165 0.000 0.856 24 Q CB 1.546 30.195 28.738 -0.147 0.000 1.383 24 Q HN 0.280 nan 8.270 nan 0.000 0.458 25 L N 1.697 122.726 121.223 -0.322 0.000 2.395 25 L HA 0.190 4.530 4.340 0.000 0.000 0.269 25 L C -1.694 174.828 176.870 -0.580 0.000 1.133 25 L CA -1.594 52.900 54.840 -0.576 0.000 0.812 25 L CB 0.382 42.033 42.059 -0.680 0.000 1.125 25 L HN 0.423 nan 8.230 nan 0.000 0.452 26 P HA -0.081 nan 4.420 nan 0.000 0.236 26 P C -1.189 176.144 177.300 0.055 0.000 1.172 26 P CA 0.764 63.690 63.100 -0.290 0.000 0.759 26 P CB -0.024 31.719 31.700 0.072 0.000 0.843 27 W N -3.575 117.707 121.300 -0.029 0.000 2.881 27 W HA 0.524 5.184 4.660 0.000 0.000 0.380 27 W C -1.531 174.953 176.519 -0.059 0.000 1.170 27 W CA -0.927 56.390 57.345 -0.047 0.000 1.171 27 W CB -0.023 29.407 29.460 -0.050 0.000 1.464 27 W HN -0.288 nan 8.180 nan 0.000 0.574 28 S N 0.738 116.587 115.700 0.248 0.000 2.789 28 S HA 0.699 5.169 4.470 0.000 0.000 0.286 28 S C -1.352 173.328 174.600 0.133 0.000 1.153 28 S CA -0.587 57.699 58.200 0.144 0.000 1.084 28 S CB 0.354 63.577 63.200 0.038 0.000 1.036 28 S HN 0.552 nan 8.310 nan 0.000 0.484 29 I N 3.532 124.184 120.570 0.136 0.000 2.405 29 I HA 0.295 4.465 4.170 0.000 0.000 0.280 29 I C 1.499 177.627 176.117 0.019 0.000 1.027 29 I CA -0.613 60.672 61.300 -0.025 0.000 1.161 29 I CB 1.613 39.428 38.000 -0.309 0.000 1.300 29 I HN 0.837 nan 8.210 nan 0.000 0.463 30 S N 4.505 120.226 115.700 0.036 0.000 2.368 30 S HA -0.261 4.209 4.470 0.000 0.000 0.226 30 S C 1.644 176.301 174.600 0.094 0.000 1.044 30 S CA 2.325 60.560 58.200 0.058 0.000 1.062 30 S CB 0.054 63.286 63.200 0.053 0.000 0.931 30 S HN 0.710 nan 8.310 nan 0.000 0.440 31 E N 0.865 121.132 120.200 0.113 0.000 2.110 31 E HA -0.101 4.249 4.350 0.000 0.000 0.193 31 E C 1.826 178.598 176.600 0.287 0.000 0.988 31 E CA 1.349 57.856 56.400 0.179 0.000 0.804 31 E CB -0.412 29.417 29.700 0.215 0.000 0.745 31 E HN 0.707 nan 8.360 nan 0.000 0.458 32 D N 0.173 120.726 120.400 0.255 0.000 2.117 32 D HA -0.130 4.510 4.640 0.000 0.000 0.197 32 D C 1.743 178.290 176.300 0.412 0.000 0.987 32 D CA 0.897 55.134 54.000 0.395 0.000 0.829 32 D CB -0.084 40.818 40.800 0.171 0.000 0.961 32 D HN 0.131 nan 8.370 nan 0.000 0.460 33 L N -0.150 121.221 121.223 0.247 0.000 2.093 33 L HA -0.107 4.233 4.340 0.000 0.000 0.208 33 L C 2.518 179.524 176.870 0.227 0.000 1.085 33 L CA 1.085 56.045 54.840 0.200 0.000 0.755 33 L CB -0.284 41.823 42.059 0.080 0.000 0.904 33 L HN 0.011 nan 8.230 nan 0.000 0.435 34 K N -0.414 120.103 120.400 0.194 0.000 2.103 34 K HA -0.249 4.071 4.320 0.000 0.000 0.207 34 K C 2.029 178.729 176.600 0.168 0.000 1.048 34 K CA 1.552 57.928 56.287 0.148 0.000 0.930 34 K CB -0.216 32.355 32.500 0.119 0.000 0.716 34 K HN 0.122 nan 8.250 nan 0.000 0.444 35 F N 0.493 120.499 119.950 0.092 0.000 2.075 35 F HA -0.173 4.354 4.527 0.000 0.000 0.297 35 F C 1.832 177.650 175.800 0.030 0.000 1.113 35 F CA 1.427 59.438 58.000 0.019 0.000 1.218 35 F CB -0.758 38.282 39.000 0.068 0.000 0.984 35 F HN 0.104 nan 8.300 nan 0.000 0.472 36 F N 0.309 120.224 119.950 -0.059 0.000 2.147 36 F HA -0.256 4.271 4.527 0.000 0.000 0.301 36 F C 2.656 178.265 175.800 -0.318 0.000 1.084 36 F CA 2.005 59.873 58.000 -0.221 0.000 1.268 36 F CB -1.071 37.913 39.000 -0.027 0.000 1.009 36 F HN 0.121 nan 8.300 nan 0.000 0.486 37 S N 0.059 115.757 115.700 -0.004 0.000 2.345 37 S HA -0.151 4.319 4.470 0.000 0.000 0.219 37 S C 2.201 176.616 174.600 -0.309 0.000 1.031 37 S CA 1.081 59.211 58.200 -0.116 0.000 0.984 37 S CB -0.339 62.878 63.200 0.029 0.000 0.874 37 S HN 0.311 nan 8.310 nan 0.000 0.451 38 K N 0.828 121.072 120.400 -0.260 0.000 2.034 38 K HA -0.134 4.186 4.320 0.000 0.000 0.214 38 K C 2.018 178.368 176.600 -0.416 0.000 1.051 38 K CA 1.403 57.528 56.287 -0.270 0.000 0.931 38 K CB -0.998 31.384 32.500 -0.196 0.000 0.715 38 K HN 0.405 nan 8.250 nan 0.000 0.446 39 I N 1.436 121.586 120.570 -0.700 0.000 2.179 39 I HA -0.242 3.928 4.170 0.000 0.000 0.242 39 I C 2.347 177.970 176.117 -0.824 0.000 1.088 39 I CA 1.823 62.644 61.300 -0.799 0.000 1.357 39 I CB -0.679 36.570 38.000 -1.252 0.000 1.051 39 I HN 0.365 nan 8.210 nan 0.000 0.409 40 T N -3.324 110.548 114.554 -1.136 0.000 3.035 40 T HA -0.045 4.305 4.350 0.000 0.000 0.268 40 T C 1.567 175.832 174.700 -0.725 0.000 1.109 40 T CA 1.401 62.608 62.100 -1.488 0.000 1.119 40 T CB -0.725 67.296 68.868 -1.412 0.000 0.900 40 T HN 0.410 nan 8.240 nan 0.000 0.503 41 N N 0.732 119.169 118.700 -0.439 0.000 2.388 41 N HA 0.105 4.845 4.740 0.000 0.000 0.176 41 N C 0.206 175.646 175.510 -0.117 0.000 1.062 41 N CA -0.310 52.612 53.050 -0.214 0.000 0.895 41 N CB -0.005 38.385 38.487 -0.162 0.000 1.018 41 N HN 0.223 nan 8.380 nan 0.000 0.456 42 N N 2.318 120.941 118.700 -0.127 0.000 2.394 42 N HA -0.078 4.662 4.740 0.000 0.000 0.277 42 N C -0.927 174.602 175.510 0.033 0.000 1.346 42 N CA 0.626 53.652 53.050 -0.040 0.000 0.910 42 N CB 0.096 38.559 38.487 -0.041 0.000 1.201 42 N HN 0.237 nan 8.380 nan 0.000 0.488 43 K N 0.892 121.305 120.400 0.021 0.000 2.469 43 K HA 0.558 4.878 4.320 0.000 0.000 0.268 43 K C -0.509 176.104 176.600 0.021 0.000 1.027 43 K CA -0.946 55.363 56.287 0.036 0.000 0.893 43 K CB 0.683 33.205 32.500 0.036 0.000 1.460 43 K HN 0.269 nan 8.250 nan 0.000 0.449 44 C N -0.589 118.724 119.300 0.021 0.000 2.378 44 C HA 0.200 4.660 4.460 0.000 0.000 0.389 44 C C 0.190 175.187 174.990 0.011 0.000 1.394 44 C CA 0.249 59.275 59.018 0.013 0.000 2.275 44 C CB -0.151 27.596 27.740 0.012 0.000 2.567 44 C HN 0.879 nan 8.230 nan 0.000 0.556 45 D N 1.137 121.545 120.400 0.013 0.000 2.383 45 D HA 0.025 4.665 4.640 0.000 0.000 0.252 45 D C 1.069 177.376 176.300 0.010 0.000 1.166 45 D CA 0.510 54.517 54.000 0.011 0.000 0.879 45 D CB 1.326 42.134 40.800 0.012 0.000 1.164 45 D HN 0.211 nan 8.370 nan 0.000 0.462 46 S N 3.248 118.953 115.700 0.008 0.000 2.419 46 S HA -0.108 4.362 4.470 0.000 0.000 0.233 46 S C 0.933 175.538 174.600 0.008 0.000 1.016 46 S CA 0.955 59.159 58.200 0.007 0.000 0.974 46 S CB -0.129 63.074 63.200 0.006 0.000 0.786 46 S HN 0.572 nan 8.310 nan 0.000 0.492 47 N N 0.436 119.142 118.700 0.009 0.000 2.389 47 N HA 0.205 4.945 4.740 0.000 0.000 0.260 47 N C -0.912 174.606 175.510 0.013 0.000 1.191 47 N CA -0.045 53.011 53.050 0.010 0.000 0.885 47 N CB 0.588 39.080 38.487 0.009 0.000 1.162 47 N HN 0.235 nan 8.380 nan 0.000 0.512 48 K N 0.801 121.210 120.400 0.015 0.000 2.435 48 K HA 0.470 4.790 4.320 0.000 0.000 0.251 48 K C -0.763 175.852 176.600 0.024 0.000 0.954 48 K CA -0.600 55.699 56.287 0.020 0.000 0.820 48 K CB 2.432 34.945 32.500 0.022 0.000 1.292 48 K HN -0.108 nan 8.250 nan 0.000 0.436 49 K N 1.248 121.667 120.400 0.031 0.000 2.385 49 K HA 0.378 4.698 4.320 0.000 0.000 0.248 49 K C -0.763 175.872 176.600 0.058 0.000 0.955 49 K CA -1.063 55.245 56.287 0.036 0.000 0.816 49 K CB 1.478 33.997 32.500 0.031 0.000 1.250 49 K HN 0.410 nan 8.250 nan 0.000 0.434 50 N N 0.610 119.354 118.700 0.074 0.000 2.515 50 N HA 0.376 5.116 4.740 0.000 0.000 0.279 50 N C -1.072 174.511 175.510 0.122 0.000 1.164 50 N CA -0.240 52.895 53.050 0.142 0.000 0.982 50 N CB 1.608 40.222 38.487 0.211 0.000 1.170 50 N HN 0.633 nan 8.380 nan 0.000 0.474 51 A N 1.860 124.780 122.820 0.166 0.000 2.318 51 A HA 0.617 4.937 4.320 0.000 0.000 0.317 51 A C -0.678 177.012 177.584 0.176 0.000 1.159 51 A CA -0.687 51.427 52.037 0.129 0.000 0.799 51 A CB 0.452 19.510 19.000 0.097 0.000 1.194 51 A HN 0.562 nan 8.150 nan 0.000 0.479 52 L N 3.940 125.240 121.223 0.128 0.000 2.294 52 L HA 0.473 4.813 4.340 0.000 0.000 0.283 52 L C -0.655 176.281 176.870 0.110 0.000 1.015 52 L CA -0.287 54.642 54.840 0.149 0.000 0.831 52 L CB 0.929 43.066 42.059 0.130 0.000 1.217 52 L HN 0.568 nan 8.230 nan 0.000 0.420 53 I N 5.297 125.932 120.570 0.108 0.000 2.395 53 I HA 0.416 4.586 4.170 0.000 0.000 0.289 53 I C 0.226 176.367 176.117 0.040 0.000 1.023 53 I CA -0.111 61.220 61.300 0.052 0.000 1.350 53 I CB 1.302 39.315 38.000 0.023 0.000 1.409 53 I HN 0.683 nan 8.210 nan 0.000 0.507 54 M N 4.151 123.752 119.600 0.002 0.000 2.569 54 M HA 0.690 5.170 4.480 0.000 0.000 0.279 54 M C -0.495 175.787 176.300 -0.031 0.000 1.253 54 M CA -0.789 54.503 55.300 -0.012 0.000 0.867 54 M CB 1.848 34.475 32.600 0.045 0.000 1.727 54 M HN 0.445 nan 8.290 nan 0.000 0.467 55 G N 0.745 109.522 108.800 -0.039 0.000 2.444 55 G HA2 0.320 4.280 3.960 0.000 0.000 0.268 55 G HA3 0.320 4.280 3.960 0.000 0.000 0.268 55 G C 0.447 175.365 174.900 0.031 0.000 1.203 55 G CA -0.569 44.518 45.100 -0.021 0.000 0.835 55 G HN 1.041 nan 8.290 nan 0.000 0.543 56 R N 1.338 121.861 120.500 0.039 0.000 2.159 56 R HA -0.219 4.121 4.340 0.000 0.000 0.249 56 R C 2.132 178.528 176.300 0.160 0.000 1.136 56 R CA 2.185 58.354 56.100 0.115 0.000 0.951 56 R CB -0.283 30.067 30.300 0.084 0.000 0.876 56 R HN 0.609 nan 8.270 nan 0.000 0.440 57 K N -0.804 119.642 120.400 0.077 0.000 2.063 57 K HA -0.119 4.201 4.320 0.000 0.000 0.208 57 K C 2.096 178.722 176.600 0.042 0.000 1.048 57 K CA 2.130 58.445 56.287 0.047 0.000 0.928 57 K CB -0.142 32.367 32.500 0.015 0.000 0.713 57 K HN 0.335 nan 8.250 nan 0.000 0.442 58 T N 0.497 115.080 114.554 0.048 0.000 2.821 58 T HA -0.182 4.168 4.350 0.000 0.000 0.267 58 T C 1.178 175.942 174.700 0.108 0.000 1.046 58 T CA 0.967 63.087 62.100 0.035 0.000 1.139 58 T CB -0.263 68.611 68.868 0.010 0.000 0.871 58 T HN 0.484 nan 8.240 nan 0.000 0.454 59 W N 2.322 123.590 121.300 -0.053 0.000 2.318 59 W HA -0.221 4.439 4.660 0.000 0.000 0.313 59 W C 1.406 177.896 176.519 -0.047 0.000 1.221 59 W CA 1.287 58.606 57.345 -0.043 0.000 1.266 59 W CB -0.137 29.304 29.460 -0.032 0.000 1.150 59 W HN 0.254 nan 8.180 nan 0.000 0.496 60 D N 0.262 120.645 120.400 -0.029 0.000 2.092 60 D HA -0.178 4.462 4.640 0.000 0.000 0.193 60 D C 2.302 178.485 176.300 -0.194 0.000 0.994 60 D CA 2.069 55.958 54.000 -0.185 0.000 0.828 60 D CB -0.869 39.887 40.800 -0.072 0.000 0.963 60 D HN 0.054 nan 8.370 nan 0.000 0.450 61 S N 0.356 115.985 115.700 -0.118 0.000 2.419 61 S HA -0.103 4.367 4.470 0.000 0.000 0.235 61 S C 1.941 176.447 174.600 -0.157 0.000 1.019 61 S CA 0.253 58.378 58.200 -0.126 0.000 0.982 61 S CB -0.097 63.042 63.200 -0.101 0.000 0.789 61 S HN 0.303 nan 8.310 nan 0.000 0.490 62 I N 0.370 120.837 120.570 -0.172 0.000 3.428 62 I HA 0.070 4.240 4.170 0.000 0.000 0.286 62 I C 1.375 177.328 176.117 -0.274 0.000 1.287 62 I CA 0.645 61.834 61.300 -0.185 0.000 1.396 62 I CB -0.133 37.811 38.000 -0.094 0.000 1.062 62 I HN 0.469 nan 8.210 nan 0.000 0.471 63 G N 1.428 110.012 108.800 -0.361 0.000 2.159 63 G HA2 -0.270 3.690 3.960 0.000 0.000 0.227 63 G HA3 -0.270 3.690 3.960 0.000 0.000 0.227 63 G C 0.551 175.102 174.900 -0.581 0.000 0.986 63 G CA -0.033 44.841 45.100 -0.378 0.000 0.651 63 G HN 0.367 nan 8.290 nan 0.000 0.523 64 R N -1.258 118.572 120.500 -1.116 0.000 3.525 64 R HA -0.173 4.167 4.340 0.000 0.000 0.276 64 R C 0.273 176.009 176.300 -0.939 0.000 1.116 64 R CA 1.554 56.613 56.100 -1.735 0.000 0.745 64 R CB -1.351 28.404 30.300 -0.908 0.000 1.185 64 R HN 0.679 nan 8.270 nan 0.000 0.454 65 R N 0.025 120.099 120.500 -0.709 0.000 2.686 65 R HA 0.367 4.707 4.340 0.000 0.000 0.283 65 R C -2.423 173.899 176.300 0.037 0.000 0.978 65 R CA -2.087 53.901 56.100 -0.186 0.000 0.897 65 R CB 1.885 32.096 30.300 -0.148 0.000 1.192 65 R HN -0.151 nan 8.270 nan 0.000 0.457 66 P HA -0.015 nan 4.420 nan 0.000 0.266 66 P C -0.888 176.480 177.300 0.114 0.000 1.193 66 P CA 0.085 63.291 63.100 0.177 0.000 0.770 66 P CB 0.522 32.293 31.700 0.119 0.000 0.836 67 L N 2.298 123.595 121.223 0.124 0.000 2.282 67 L HA 0.335 4.675 4.340 0.000 0.000 0.288 67 L C 0.882 177.786 176.870 0.058 0.000 1.033 67 L CA -0.730 54.163 54.840 0.089 0.000 0.807 67 L CB 0.903 43.034 42.059 0.121 0.000 1.209 67 L HN 0.279 nan 8.230 nan 0.000 0.423 68 K N 3.446 123.869 120.400 0.038 0.000 2.511 68 K HA -0.055 4.265 4.320 0.000 0.000 0.280 68 K C 0.314 176.921 176.600 0.012 0.000 1.008 68 K CA 0.487 56.788 56.287 0.022 0.000 1.050 68 K CB 0.169 32.678 32.500 0.014 0.000 0.889 68 K HN 0.728 nan 8.250 nan 0.000 0.484 69 N N 1.022 119.729 118.700 0.011 0.000 2.980 69 N HA -0.183 4.557 4.740 0.000 0.000 0.219 69 N C -0.494 175.018 175.510 0.004 0.000 0.883 69 N CA 1.279 54.330 53.050 0.002 0.000 1.018 69 N CB -0.615 37.865 38.487 -0.011 0.000 1.041 69 N HN 0.593 nan 8.380 nan 0.000 0.592 70 R N -0.090 120.418 120.500 0.012 0.000 2.923 70 R HA 0.674 5.014 4.340 0.000 0.000 0.252 70 R C -0.313 176.007 176.300 0.033 0.000 1.130 70 R CA -0.731 55.378 56.100 0.014 0.000 1.043 70 R CB 1.328 31.628 30.300 0.000 0.000 1.205 70 R HN -0.075 nan 8.270 nan 0.000 0.495 71 I N 2.687 123.280 120.570 0.038 0.000 2.448 71 I HA 0.317 4.487 4.170 0.000 0.000 0.281 71 I C -0.237 175.898 176.117 0.029 0.000 1.027 71 I CA -0.406 60.913 61.300 0.033 0.000 1.111 71 I CB 1.334 39.355 38.000 0.035 0.000 1.236 71 I HN 0.499 nan 8.210 nan 0.000 0.452 72 I N 6.087 126.660 120.570 0.004 0.000 2.474 72 I HA 0.256 4.426 4.170 0.000 0.000 0.287 72 I C -0.017 176.024 176.117 -0.127 0.000 1.048 72 I CA -0.539 60.736 61.300 -0.042 0.000 1.383 72 I CB 1.502 39.467 38.000 -0.059 0.000 1.412 72 I HN 0.134 nan 8.210 nan 0.000 0.531 73 V N 7.335 127.198 119.914 -0.085 0.000 2.378 73 V HA 0.303 4.423 4.120 0.000 0.000 0.288 73 V C -0.035 175.981 176.094 -0.130 0.000 1.016 73 V CA -0.622 61.647 62.300 -0.052 0.000 0.840 73 V CB 1.801 33.686 31.823 0.104 0.000 0.994 73 V HN 0.389 nan 8.190 nan 0.000 0.431 74 V N 6.418 126.184 119.914 -0.246 0.000 2.435 74 V HA 0.499 4.619 4.120 0.000 0.000 0.290 74 V C -0.338 175.686 176.094 -0.116 0.000 1.030 74 V CA -0.562 61.571 62.300 -0.278 0.000 0.881 74 V CB 1.718 33.198 31.823 -0.571 0.000 0.983 74 V HN 0.638 nan 8.190 nan 0.000 0.445 75 I N 4.268 124.803 120.570 -0.059 0.000 2.328 75 I HA 0.600 4.770 4.170 0.000 0.000 0.287 75 I C 0.163 176.267 176.117 -0.020 0.000 1.012 75 I CA 0.601 61.898 61.300 -0.006 0.000 1.195 75 I CB 1.477 39.474 38.000 -0.004 0.000 1.350 75 I HN 0.665 nan 8.210 nan 0.000 0.464 76 S N 2.878 118.570 115.700 -0.015 0.000 2.543 76 S HA 0.282 4.752 4.470 0.000 0.000 0.273 76 S C 0.881 175.480 174.600 -0.002 0.000 1.152 76 S CA -0.031 58.165 58.200 -0.008 0.000 0.910 76 S CB 1.101 64.294 63.200 -0.012 0.000 1.105 76 S HN 0.668 nan 8.310 nan 0.000 0.465 77 S N 3.148 118.851 115.700 0.006 0.000 2.399 77 S HA -0.106 4.364 4.470 0.000 0.000 0.231 77 S C 1.672 176.274 174.600 0.003 0.000 1.022 77 S CA 1.838 60.042 58.200 0.007 0.000 0.983 77 S CB -0.592 62.614 63.200 0.010 0.000 0.803 77 S HN 1.053 nan 8.310 nan 0.000 0.480 78 S N 0.948 116.650 115.700 0.003 0.000 2.620 78 S HA 0.333 4.803 4.470 0.000 0.000 0.234 78 S C 0.642 175.240 174.600 -0.003 0.000 1.064 78 S CA -0.484 57.718 58.200 0.003 0.000 0.920 78 S CB -1.057 62.149 63.200 0.009 0.000 0.826 78 S HN 0.415 nan 8.310 nan 0.000 0.557 79 L N 3.551 124.773 121.223 -0.001 0.000 2.667 79 L HA 0.100 4.440 4.340 0.000 0.000 0.296 79 L C -2.546 174.308 176.870 -0.027 0.000 1.252 79 L CA -0.830 54.008 54.840 -0.004 0.000 0.891 79 L CB 0.177 42.230 42.059 -0.010 0.000 1.141 79 L HN 0.168 nan 8.230 nan 0.000 0.501 80 P HA 0.122 nan 4.420 nan 0.000 0.280 80 P C -1.281 175.980 177.300 -0.064 0.000 1.244 80 P CA -0.452 62.627 63.100 -0.034 0.000 0.784 80 P CB 0.721 32.410 31.700 -0.017 0.000 0.913 81 Q N 2.389 122.138 119.800 -0.085 0.000 2.430 81 Q HA -0.017 4.323 4.340 0.000 0.000 0.263 81 Q C 0.053 176.002 176.000 -0.084 0.000 1.319 81 Q CA 0.587 56.320 55.803 -0.117 0.000 0.926 81 Q CB -0.900 27.765 28.738 -0.122 0.000 1.522 81 Q HN 0.385 nan 8.270 nan 0.000 0.506 82 D N 1.959 122.314 120.400 -0.076 0.000 2.382 82 D HA -0.069 4.571 4.640 0.000 0.000 0.259 82 D C 0.018 176.283 176.300 -0.059 0.000 1.224 82 D CA -0.113 53.858 54.000 -0.048 0.000 0.894 82 D CB 1.118 41.905 40.800 -0.022 0.000 1.127 82 D HN 0.307 nan 8.370 nan 0.000 0.487 83 E N 1.394 121.567 120.200 -0.045 0.000 2.511 83 E HA -0.011 4.339 4.350 0.000 0.000 0.196 83 E C 1.540 178.124 176.600 -0.026 0.000 1.066 83 E CA -0.021 56.355 56.400 -0.041 0.000 0.871 83 E CB 0.375 30.055 29.700 -0.033 0.000 0.863 83 E HN 0.683 nan 8.360 nan 0.000 0.520 84 A N 1.183 123.992 122.820 -0.018 0.000 1.825 84 A HA -0.117 4.203 4.320 0.000 0.000 0.214 84 A C 1.279 178.862 177.584 -0.001 0.000 1.206 84 A CA 0.872 52.906 52.037 -0.005 0.000 0.609 84 A CB -0.139 18.864 19.000 0.005 0.000 0.851 84 A HN 0.068 nan 8.150 nan 0.000 0.445 85 D N -0.474 119.928 120.400 0.004 0.000 2.249 85 D HA 0.318 4.958 4.640 0.000 0.000 0.246 85 D C -1.888 174.407 176.300 -0.008 0.000 1.114 85 D CA -1.828 52.178 54.000 0.011 0.000 0.854 85 D CB 1.432 42.255 40.800 0.039 0.000 1.132 85 D HN 0.113 nan 8.370 nan 0.000 0.461 86 P HA 0.073 nan 4.420 nan 0.000 0.249 86 P C 0.156 177.451 177.300 -0.007 0.000 1.229 86 P CA 0.143 63.236 63.100 -0.012 0.000 0.788 86 P CB 0.624 32.322 31.700 -0.004 0.000 1.072 87 N N -0.542 118.160 118.700 0.003 0.000 2.230 87 N HA 0.120 4.860 4.740 0.000 0.000 0.202 87 N C -0.124 175.385 175.510 -0.002 0.000 1.119 87 N CA 0.160 53.217 53.050 0.013 0.000 0.851 87 N CB 0.692 39.199 38.487 0.033 0.000 0.990 87 N HN 0.001 nan 8.380 nan 0.000 0.497 88 V N -0.424 119.466 119.914 -0.039 0.000 3.078 88 V HA 0.659 4.779 4.120 0.000 0.000 0.311 88 V C -0.686 175.304 176.094 -0.172 0.000 1.138 88 V CA -0.948 61.276 62.300 -0.125 0.000 1.007 88 V CB 2.605 34.361 31.823 -0.111 0.000 1.045 88 V HN -0.266 nan 8.190 nan 0.000 0.432 89 V N 2.534 122.286 119.914 -0.269 0.000 3.225 89 V HA 0.762 4.882 4.120 0.000 0.000 0.293 89 V C -1.809 174.031 176.094 -0.424 0.000 1.405 89 V CA -0.270 61.833 62.300 -0.328 0.000 1.038 89 V CB 2.642 34.280 31.823 -0.309 0.000 1.123 89 V HN 0.697 nan 8.190 nan 0.000 0.447 90 V N 4.251 123.851 119.914 -0.522 0.000 2.823 90 V HA 0.762 4.882 4.120 0.000 0.000 0.312 90 V C -1.100 174.601 176.094 -0.655 0.000 1.072 90 V CA -0.555 61.480 62.300 -0.442 0.000 0.937 90 V CB 1.828 33.481 31.823 -0.284 0.000 1.013 90 V HN 0.735 nan 8.190 nan 0.000 0.430 91 F N 1.705 121.595 119.950 -0.099 0.000 2.599 91 F HA 0.622 5.149 4.527 0.000 0.000 0.311 91 F C 0.960 176.722 175.800 -0.064 0.000 1.076 91 F CA -0.965 56.990 58.000 -0.074 0.000 0.937 91 F CB 2.151 41.105 39.000 -0.077 0.000 1.282 91 F HN 0.256 nan 8.300 nan 0.000 0.460 92 R N 1.014 121.618 120.500 0.174 0.000 2.093 92 R HA 0.055 4.395 4.340 0.000 0.000 0.224 92 R C 0.009 176.343 176.300 0.056 0.000 1.101 92 R CA 0.777 56.925 56.100 0.079 0.000 0.979 92 R CB -0.661 29.675 30.300 0.060 0.000 0.877 92 R HN 0.770 nan 8.270 nan 0.000 0.441 93 N N -0.814 117.916 118.700 0.050 0.000 2.357 93 N HA 0.017 4.757 4.740 0.000 0.000 0.284 93 N C 0.538 176.013 175.510 -0.058 0.000 1.236 93 N CA -0.546 52.504 53.050 -0.000 0.000 0.774 93 N CB 1.523 40.008 38.487 -0.002 0.000 1.534 93 N HN -0.147 nan 8.380 nan 0.000 0.478 94 L N 0.804 121.971 121.223 -0.093 0.000 2.012 94 L HA -0.089 4.251 4.340 0.000 0.000 0.210 94 L C 2.390 179.063 176.870 -0.329 0.000 1.073 94 L CA 2.024 56.746 54.840 -0.197 0.000 0.748 94 L CB -0.694 41.246 42.059 -0.197 0.000 0.891 94 L HN 0.887 nan 8.230 nan 0.000 0.431 95 E N -1.035 119.011 120.200 -0.256 0.000 2.051 95 E HA -0.289 4.061 4.350 0.000 0.000 0.192 95 E C 1.922 178.403 176.600 -0.198 0.000 0.991 95 E CA 1.429 57.694 56.400 -0.225 0.000 0.799 95 E CB -0.226 29.509 29.700 0.060 0.000 0.748 95 E HN 0.575 nan 8.360 nan 0.000 0.449 96 D N -0.116 120.184 120.400 -0.167 0.000 2.182 96 D HA -0.157 4.483 4.640 0.000 0.000 0.201 96 D C 2.108 178.116 176.300 -0.486 0.000 0.986 96 D CA 1.413 55.293 54.000 -0.199 0.000 0.847 96 D CB -0.092 40.653 40.800 -0.092 0.000 0.942 96 D HN 0.215 nan 8.370 nan 0.000 0.467 97 S N 0.135 115.451 115.700 -0.640 0.000 2.382 97 S HA -0.128 4.342 4.470 0.000 0.000 0.228 97 S C 1.948 176.105 174.600 -0.739 0.000 1.027 97 S CA 0.420 57.922 58.200 -1.163 0.000 0.991 97 S CB -0.361 62.483 63.200 -0.593 0.000 0.823 97 S HN 0.211 nan 8.310 nan 0.000 0.469 98 I N 2.941 123.244 120.570 -0.444 0.000 3.294 98 I HA -0.058 4.112 4.170 0.000 0.000 0.287 98 I C 1.763 177.774 176.117 -0.177 0.000 1.328 98 I CA 0.973 62.106 61.300 -0.278 0.000 1.375 98 I CB -1.572 36.272 38.000 -0.259 0.000 1.045 98 I HN 0.646 nan 8.210 nan 0.000 0.522 99 E N -0.201 119.852 120.200 -0.244 0.000 2.502 99 E HA -0.077 4.273 4.350 0.000 0.000 0.194 99 E C 1.341 177.898 176.600 -0.071 0.000 1.062 99 E CA 0.198 56.518 56.400 -0.133 0.000 0.867 99 E CB -0.537 29.076 29.700 -0.145 0.000 0.888 99 E HN 0.321 nan 8.360 nan 0.000 0.510 100 N N 1.215 119.872 118.700 -0.072 0.000 2.182 100 N HA -0.213 4.527 4.740 0.000 0.000 0.192 100 N C 1.502 177.010 175.510 -0.003 0.000 1.007 100 N CA 1.594 54.637 53.050 -0.012 0.000 0.873 100 N CB -0.258 38.227 38.487 -0.003 0.000 0.998 100 N HN 0.357 nan 8.380 nan 0.000 0.436 101 L N 0.064 121.281 121.223 -0.010 0.000 2.007 101 L HA -0.042 4.298 4.340 0.000 0.000 0.205 101 L C 2.297 179.169 176.870 0.005 0.000 1.073 101 L CA 0.857 55.699 54.840 0.003 0.000 0.744 101 L CB -0.404 41.663 42.059 0.013 0.000 0.898 101 L HN 0.013 nan 8.230 nan 0.000 0.435 102 M N 0.059 119.660 119.600 0.001 0.000 2.623 102 M HA -0.121 4.359 4.480 0.000 0.000 0.258 102 M C 0.722 177.027 176.300 0.008 0.000 1.067 102 M CA 1.289 56.592 55.300 0.004 0.000 1.068 102 M CB -0.849 31.752 32.600 0.001 0.000 1.409 102 M HN 0.606 nan 8.290 nan 0.000 0.504 103 N N -4.280 114.426 118.700 0.010 0.000 3.689 103 N HA 0.091 4.831 4.740 0.000 0.000 0.340 103 N C -1.081 174.440 175.510 0.019 0.000 1.466 103 N CA -0.665 52.395 53.050 0.016 0.000 0.673 103 N CB 0.145 38.645 38.487 0.022 0.000 3.077 103 N HN -0.216 nan 8.380 nan 0.000 0.535 104 D N 0.723 121.139 120.400 0.026 0.000 2.779 104 D HA -0.143 4.497 4.640 0.000 0.000 0.223 104 D C -0.295 176.019 176.300 0.023 0.000 1.227 104 D CA 0.753 54.770 54.000 0.028 0.000 0.653 104 D CB -0.890 39.934 40.800 0.039 0.000 0.973 104 D HN 0.391 nan 8.370 nan 0.000 0.402 105 D N -0.820 119.591 120.400 0.018 0.000 2.311 105 D HA -0.145 4.495 4.640 0.000 0.000 0.212 105 D C 1.950 178.261 176.300 0.017 0.000 0.972 105 D CA 1.290 55.300 54.000 0.015 0.000 0.887 105 D CB 0.003 40.810 40.800 0.013 0.000 0.915 105 D HN 0.527 nan 8.370 nan 0.000 0.497 106 S N 0.315 116.027 115.700 0.020 0.000 2.399 106 S HA -0.144 4.326 4.470 0.000 0.000 0.231 106 S C 1.077 175.692 174.600 0.026 0.000 1.022 106 S CA 0.205 58.418 58.200 0.021 0.000 0.983 106 S CB -0.193 63.020 63.200 0.021 0.000 0.803 106 S HN 0.043 nan 8.310 nan 0.000 0.480 107 I N 3.052 123.640 120.570 0.029 0.000 2.311 107 I HA 0.217 4.387 4.170 0.000 0.000 0.297 107 I C 1.387 177.523 176.117 0.031 0.000 1.131 107 I CA -0.477 60.845 61.300 0.036 0.000 1.289 107 I CB 0.345 38.370 38.000 0.041 0.000 1.446 107 I HN 0.367 nan 8.210 nan 0.000 0.524 108 E N 5.593 125.813 120.200 0.034 0.000 2.007 108 E HA -0.123 4.227 4.350 0.000 0.000 0.194 108 E C 0.337 176.947 176.600 0.016 0.000 0.999 108 E CA 1.148 57.564 56.400 0.026 0.000 0.811 108 E CB 0.325 30.044 29.700 0.031 0.000 0.762 108 E HN 0.621 nan 8.360 nan 0.000 0.450 109 N N -0.431 118.286 118.700 0.029 0.000 2.619 109 N HA 0.466 5.206 4.740 0.000 0.000 0.294 109 N C -0.701 174.788 175.510 -0.035 0.000 1.279 109 N CA -0.487 52.541 53.050 -0.038 0.000 0.867 109 N CB 1.779 40.223 38.487 -0.072 0.000 1.329 109 N HN 0.077 nan 8.380 nan 0.000 0.557 110 I N 0.219 120.663 120.570 -0.210 0.000 2.802 110 I HA 0.448 4.618 4.170 0.000 0.000 0.298 110 I C -1.463 174.456 176.117 -0.330 0.000 1.176 110 I CA -0.584 60.657 61.300 -0.098 0.000 1.025 110 I CB 2.022 39.998 38.000 -0.039 0.000 1.243 110 I HN 0.308 nan 8.210 nan 0.000 0.424 111 F N 3.758 123.731 119.950 0.037 0.000 2.561 111 F HA 0.489 5.016 4.527 0.000 0.000 0.313 111 F C -0.378 175.477 175.800 0.092 0.000 1.126 111 F CA -0.981 57.054 58.000 0.060 0.000 0.918 111 F CB 2.040 41.028 39.000 -0.020 0.000 1.199 111 F HN -0.079 nan 8.300 nan 0.000 0.444 112 V N 2.443 122.550 119.914 0.321 0.000 2.364 112 V HA 0.128 4.248 4.120 0.000 0.000 0.272 112 V C -0.054 176.265 176.094 0.374 0.000 1.036 112 V CA -0.047 62.420 62.300 0.279 0.000 0.880 112 V CB 1.170 33.154 31.823 0.269 0.000 0.991 112 V HN 1.117 nan 8.190 nan 0.000 0.460 113 C N 3.401 122.843 119.300 0.237 0.000 3.097 113 C HA 0.682 5.142 4.460 0.000 0.000 0.335 113 C C 1.266 176.341 174.990 0.142 0.000 1.283 113 C CA 0.619 59.816 59.018 0.300 0.000 1.778 113 C CB -0.443 27.469 27.740 0.286 0.000 2.365 113 C HN 1.148 nan 8.230 nan 0.000 0.627 114 G N -1.098 107.549 108.800 -0.255 0.000 2.347 114 G HA2 0.447 4.407 3.960 0.000 0.000 0.224 114 G HA3 0.447 4.407 3.960 0.000 0.000 0.224 114 G C -0.355 174.091 174.900 -0.757 0.000 1.318 114 G CA 0.166 44.588 45.100 -1.130 0.000 1.016 114 G HN 1.435 nan 8.290 nan 0.000 0.469 115 G N -0.683 107.793 108.800 -0.540 0.000 3.436 115 G HA2 0.286 4.246 3.960 0.000 0.000 0.685 115 G HA3 0.286 4.246 3.960 0.000 0.000 0.685 115 G C 0.509 175.325 174.900 -0.141 0.000 1.039 115 G CA 0.965 45.923 45.100 -0.236 0.000 0.879 115 G HN 1.564 nan 8.290 nan 0.000 0.478 116 E N 1.435 121.685 120.200 0.083 0.000 2.136 116 E HA -0.320 4.030 4.350 0.000 0.000 0.208 116 E C 2.724 179.392 176.600 0.113 0.000 1.035 116 E CA 2.985 59.501 56.400 0.192 0.000 0.838 116 E CB -0.108 29.685 29.700 0.155 0.000 0.748 116 E HN 1.160 nan 8.360 nan 0.000 0.459 117 S N 0.328 116.056 115.700 0.046 0.000 2.359 117 S HA -0.175 4.295 4.470 0.000 0.000 0.224 117 S C 2.017 176.628 174.600 0.019 0.000 1.035 117 S CA 1.417 59.635 58.200 0.030 0.000 1.018 117 S CB -0.411 62.797 63.200 0.014 0.000 0.876 117 S HN 0.322 nan 8.310 nan 0.000 0.448 118 I N 0.415 120.964 120.570 -0.036 0.000 2.493 118 I HA -0.022 4.148 4.170 0.000 0.000 0.254 118 I C 2.244 178.381 176.117 0.033 0.000 1.160 118 I CA 0.813 62.084 61.300 -0.049 0.000 1.445 118 I CB -1.671 36.254 38.000 -0.124 0.000 1.086 118 I HN 0.233 nan 8.210 nan 0.000 0.433 119 Y N 1.135 121.479 120.300 0.074 0.000 2.117 119 Y HA -0.064 4.486 4.550 0.000 0.000 0.277 119 Y C 2.717 178.612 175.900 -0.008 0.000 1.104 119 Y CA 1.084 59.231 58.100 0.078 0.000 1.089 119 Y CB -1.064 37.470 38.460 0.124 0.000 0.999 119 Y HN 0.029 nan 8.280 nan 0.000 0.480 120 R N 0.514 121.096 120.500 0.136 0.000 2.438 120 R HA -0.200 4.140 4.340 0.000 0.000 0.227 120 R C 0.657 176.992 176.300 0.058 0.000 1.153 120 R CA 1.491 57.607 56.100 0.027 0.000 1.059 120 R CB -0.205 30.102 30.300 0.012 0.000 0.831 120 R HN 0.366 nan 8.270 nan 0.000 0.487 121 D N -1.052 119.401 120.400 0.089 0.000 2.615 121 D HA 0.129 4.769 4.640 0.000 0.000 0.259 121 D C 1.535 177.924 176.300 0.148 0.000 0.999 121 D CA 1.029 55.085 54.000 0.093 0.000 0.938 121 D CB -0.015 40.818 40.800 0.054 0.000 1.121 121 D HN 0.204 nan 8.370 nan 0.000 0.487 122 A N 0.974 123.885 122.820 0.152 0.000 1.978 122 A HA -0.140 4.180 4.320 0.000 0.000 0.220 122 A C 1.883 179.645 177.584 0.296 0.000 1.170 122 A CA 1.061 53.227 52.037 0.217 0.000 0.636 122 A CB -0.389 18.733 19.000 0.204 0.000 0.810 122 A HN 0.162 nan 8.150 nan 0.000 0.448 123 L N -0.368 120.974 121.223 0.198 0.000 2.022 123 L HA -0.048 4.292 4.340 0.000 0.000 0.204 123 L C 2.311 179.271 176.870 0.151 0.000 1.076 123 L CA 2.176 57.116 54.840 0.167 0.000 0.749 123 L CB -1.546 40.549 42.059 0.059 0.000 0.903 123 L HN 0.489 nan 8.230 nan 0.000 0.439 124 K N -0.109 120.359 120.400 0.112 0.000 2.127 124 K HA -0.248 4.072 4.320 0.000 0.000 0.212 124 K C 0.604 177.262 176.600 0.096 0.000 1.050 124 K CA 2.106 58.446 56.287 0.088 0.000 0.929 124 K CB 0.010 32.556 32.500 0.076 0.000 0.715 124 K HN 0.257 nan 8.250 nan 0.000 0.457 125 D N 0.355 120.854 120.400 0.165 0.000 2.358 125 D HA 0.008 4.648 4.640 0.000 0.000 0.224 125 D C -0.548 175.672 176.300 -0.132 0.000 1.123 125 D CA 0.072 54.131 54.000 0.098 0.000 0.833 125 D CB -0.235 40.774 40.800 0.348 0.000 0.946 125 D HN 0.232 nan 8.370 nan 0.000 0.505 126 N N 0.386 119.085 118.700 -0.001 0.000 2.614 126 N HA -0.246 4.494 4.740 0.000 0.000 0.276 126 N C -0.480 174.916 175.510 -0.191 0.000 1.119 126 N CA 0.302 53.324 53.050 -0.046 0.000 0.742 126 N CB -1.070 37.353 38.487 -0.107 0.000 0.900 126 N HN 0.216 nan 8.380 nan 0.000 0.549 127 F N -0.414 119.595 119.950 0.099 0.000 2.699 127 F HA 0.136 4.663 4.527 0.000 0.000 0.295 127 F C 1.111 176.979 175.800 0.113 0.000 1.052 127 F CA 0.034 58.083 58.000 0.081 0.000 1.239 127 F CB 0.299 39.338 39.000 0.064 0.000 1.018 127 F HN 0.157 nan 8.300 nan 0.000 0.627 128 V N -0.910 119.226 119.914 0.370 0.000 2.488 128 V HA 0.255 4.375 4.120 0.000 0.000 0.277 128 V C 0.277 176.614 176.094 0.406 0.000 1.046 128 V CA -0.496 62.015 62.300 0.351 0.000 0.986 128 V CB 0.927 32.950 31.823 0.333 0.000 0.989 128 V HN 0.053 nan 8.190 nan 0.000 0.475 129 D N 3.165 123.731 120.400 0.277 0.000 2.149 129 D HA 0.117 4.757 4.640 0.000 0.000 0.206 129 D C 1.034 177.545 176.300 0.352 0.000 0.967 129 D CA 1.191 55.319 54.000 0.214 0.000 0.848 129 D CB 0.321 41.185 40.800 0.106 0.000 0.998 129 D HN 0.699 nan 8.370 nan 0.000 0.474 130 R N -0.421 120.263 120.500 0.307 0.000 2.930 130 R HA 0.707 5.047 4.340 0.000 0.000 0.257 130 R C -1.194 175.212 176.300 0.176 0.000 1.107 130 R CA -0.649 55.614 56.100 0.270 0.000 0.999 130 R CB 1.809 32.145 30.300 0.061 0.000 1.209 130 R HN -0.118 nan 8.270 nan 0.000 0.486 131 I N 1.286 121.894 120.570 0.064 0.000 2.692 131 I HA 0.266 4.436 4.170 0.000 0.000 0.293 131 I C -1.623 174.528 176.117 0.056 0.000 1.200 131 I CA -0.683 60.643 61.300 0.045 0.000 1.036 131 I CB 2.379 40.300 38.000 -0.133 0.000 1.258 131 I HN 0.602 nan 8.210 nan 0.000 0.421 132 Y N 5.968 126.387 120.300 0.197 0.000 2.686 132 Y HA 0.352 4.902 4.550 0.000 0.000 0.331 132 Y C -0.347 175.680 175.900 0.211 0.000 0.996 132 Y CA -0.569 57.720 58.100 0.315 0.000 1.293 132 Y CB 1.252 39.960 38.460 0.412 0.000 1.092 132 Y HN 0.275 nan 8.280 nan 0.000 0.524 133 L N 3.756 125.123 121.223 0.240 0.000 2.276 133 L HA 0.512 4.852 4.340 0.000 0.000 0.286 133 L C -0.489 176.454 176.870 0.121 0.000 1.061 133 L CA 0.180 55.026 54.840 0.010 0.000 0.807 133 L CB 1.211 43.145 42.059 -0.209 0.000 1.177 133 L HN 0.470 nan 8.230 nan 0.000 0.429 134 T N 6.309 120.904 114.554 0.068 0.000 2.743 134 T HA 0.447 4.797 4.350 0.000 0.000 0.292 134 T C 0.075 174.729 174.700 -0.078 0.000 0.972 134 T CA -0.480 61.628 62.100 0.013 0.000 0.967 134 T CB 0.569 69.476 68.868 0.064 0.000 0.926 134 T HN 0.520 nan 8.240 nan 0.000 0.459 135 R N 2.351 122.784 120.500 -0.110 0.000 2.254 135 R HA 0.569 4.909 4.340 0.000 0.000 0.318 135 R C -0.742 175.447 176.300 -0.185 0.000 1.031 135 R CA -0.653 55.370 56.100 -0.128 0.000 0.905 135 R CB 0.947 31.199 30.300 -0.080 0.000 1.050 135 R HN 0.345 nan 8.270 nan 0.000 0.456 136 V N 1.699 121.434 119.914 -0.298 0.000 2.555 136 V HA 0.337 4.457 4.120 0.000 0.000 0.302 136 V C 0.724 176.621 176.094 -0.328 0.000 1.038 136 V CA -0.624 61.409 62.300 -0.446 0.000 0.887 136 V CB 1.660 32.826 31.823 -1.095 0.000 0.991 136 V HN 0.942 nan 8.190 nan 0.000 0.434 137 A N 4.466 127.177 122.820 -0.180 0.000 2.275 137 A HA 0.403 4.723 4.320 0.000 0.000 0.212 137 A C 0.672 178.294 177.584 0.064 0.000 1.201 137 A CA 0.061 52.086 52.037 -0.019 0.000 0.843 137 A CB -0.430 18.645 19.000 0.125 0.000 0.873 137 A HN 0.913 nan 8.150 nan 0.000 0.492 138 L N -2.787 118.411 121.223 -0.042 0.000 2.265 138 L HA 0.802 5.142 4.340 0.000 0.000 0.288 138 L C 0.216 177.116 176.870 0.049 0.000 1.058 138 L CA -0.288 54.594 54.840 0.070 0.000 0.809 138 L CB 1.310 43.405 42.059 0.060 0.000 1.179 138 L HN 0.041 nan 8.230 nan 0.000 0.429 139 E N 0.672 120.919 120.200 0.078 0.000 2.606 139 E HA 0.114 4.464 4.350 0.000 0.000 0.224 139 E C -0.228 176.488 176.600 0.194 0.000 0.930 139 E CA 0.149 56.596 56.400 0.078 0.000 1.125 139 E CB 0.576 30.071 29.700 -0.342 0.000 1.123 139 E HN 0.791 nan 8.360 nan 0.000 0.522 140 D N 1.411 121.919 120.400 0.179 0.000 3.139 140 D HA 0.212 4.852 4.640 0.000 0.000 0.268 140 D C 0.008 176.325 176.300 0.030 0.000 1.322 140 D CA 0.013 54.084 54.000 0.119 0.000 0.940 140 D CB 0.034 40.908 40.800 0.122 0.000 1.050 140 D HN 0.353 nan 8.370 nan 0.000 0.503 141 I N -3.145 117.392 120.570 -0.056 0.000 3.279 141 I HA 0.505 4.675 4.170 0.000 0.000 0.315 141 I C -0.662 175.226 176.117 -0.382 0.000 1.187 141 I CA -1.063 60.114 61.300 -0.205 0.000 0.953 141 I CB 2.667 40.494 38.000 -0.289 0.000 1.279 141 I HN -0.280 nan 8.210 nan 0.000 0.465 142 E N 1.369 121.338 120.200 -0.386 0.000 2.277 142 E HA 0.518 4.868 4.350 0.000 0.000 0.274 142 E C -1.893 174.349 176.600 -0.596 0.000 1.022 142 E CA -0.482 55.715 56.400 -0.337 0.000 0.853 142 E CB 1.188 30.801 29.700 -0.144 0.000 1.086 142 E HN 0.482 nan 8.360 nan 0.000 0.397 143 F N 1.053 120.976 119.950 -0.045 0.000 2.603 143 F HA 0.234 4.761 4.527 0.000 0.000 0.317 143 F C 0.576 176.262 175.800 -0.190 0.000 1.066 143 F CA -0.634 57.245 58.000 -0.201 0.000 0.941 143 F CB 1.689 40.430 39.000 -0.432 0.000 1.291 143 F HN 0.522 nan 8.300 nan 0.000 0.472 144 D N -1.958 118.415 120.400 -0.045 0.000 2.486 144 D HA 0.165 4.805 4.640 0.000 0.000 0.243 144 D C -0.017 176.266 176.300 -0.028 0.000 1.146 144 D CA 0.279 54.280 54.000 0.002 0.000 0.821 144 D CB 0.558 41.361 40.800 0.005 0.000 1.201 144 D HN 0.369 nan 8.370 nan 0.000 0.525 145 T N -0.464 113.969 114.554 -0.201 0.000 2.896 145 T HA 0.575 4.925 4.350 0.000 0.000 0.297 145 T C -1.604 172.866 174.700 -0.384 0.000 1.108 145 T CA -0.447 61.582 62.100 -0.119 0.000 1.004 145 T CB 1.956 70.822 68.868 -0.004 0.000 1.159 145 T HN -0.073 nan 8.240 nan 0.000 0.499 146 Y N -0.150 120.190 120.300 0.066 0.000 2.581 146 Y HA 0.604 5.154 4.550 0.000 0.000 0.345 146 Y C -0.791 175.184 175.900 0.126 0.000 1.036 146 Y CA -1.318 56.803 58.100 0.035 0.000 1.042 146 Y CB 1.482 39.931 38.460 -0.019 0.000 1.289 146 Y HN 0.673 nan 8.280 nan 0.000 0.471 147 F N 6.272 126.283 119.950 0.101 0.000 2.421 147 F HA 0.424 4.951 4.527 0.000 0.000 0.358 147 F C -1.868 173.925 175.800 -0.011 0.000 1.115 147 F CA -2.208 55.793 58.000 0.001 0.000 1.160 147 F CB 0.651 39.569 39.000 -0.138 0.000 1.123 147 F HN 0.243 nan 8.300 nan 0.000 0.508 148 P HA -0.110 nan 4.420 nan 0.000 0.272 148 P C -0.869 176.181 177.300 -0.416 0.000 1.239 148 P CA 0.011 62.867 63.100 -0.407 0.000 0.807 148 P CB 0.576 32.035 31.700 -0.402 0.000 0.951 149 E N 0.275 120.335 120.200 -0.233 0.000 2.316 149 E HA 0.216 4.566 4.350 0.000 0.000 0.275 149 E C 0.232 176.737 176.600 -0.159 0.000 1.029 149 E CA -0.440 55.873 56.400 -0.144 0.000 0.871 149 E CB 0.344 30.000 29.700 -0.072 0.000 1.022 149 E HN 0.335 nan 8.360 nan 0.000 0.418 150 I N 5.842 126.343 120.570 -0.115 0.000 2.581 150 I HA 0.009 4.179 4.170 0.000 0.000 0.285 150 I C -1.561 174.597 176.117 0.068 0.000 1.129 150 I CA -1.441 59.806 61.300 -0.089 0.000 1.397 150 I CB -0.177 37.740 38.000 -0.139 0.000 1.399 150 I HN 0.103 nan 8.210 nan 0.000 0.537 151 P HA -0.020 nan 4.420 nan 0.000 0.262 151 P C 0.368 177.818 177.300 0.249 0.000 1.182 151 P CA 0.133 63.350 63.100 0.196 0.000 0.761 151 P CB 0.694 32.543 31.700 0.249 0.000 0.795 152 E N 1.239 121.531 120.200 0.153 0.000 2.208 152 E HA -0.241 4.109 4.350 0.000 0.000 0.202 152 E C 1.647 178.320 176.600 0.121 0.000 1.014 152 E CA 2.028 58.508 56.400 0.132 0.000 0.819 152 E CB -0.408 29.340 29.700 0.080 0.000 0.735 152 E HN 0.646 nan 8.360 nan 0.000 0.469 153 T N -0.854 113.751 114.554 0.085 0.000 3.139 153 T HA -0.101 4.249 4.350 0.000 0.000 0.267 153 T C 0.050 174.643 174.700 -0.178 0.000 1.164 153 T CA 0.218 62.288 62.100 -0.050 0.000 1.075 153 T CB -0.262 68.539 68.868 -0.111 0.000 0.904 153 T HN -0.061 nan 8.240 nan 0.000 0.540 154 F N 0.537 120.554 119.950 0.111 0.000 2.469 154 F HA 0.680 5.207 4.527 0.000 0.000 0.332 154 F C -0.203 175.721 175.800 0.206 0.000 1.103 154 F CA -1.339 56.764 58.000 0.172 0.000 0.979 154 F CB 1.851 40.985 39.000 0.222 0.000 1.137 154 F HN -0.060 nan 8.300 nan 0.000 0.463 155 L N 5.442 126.863 121.223 0.331 0.000 2.409 155 L HA 0.432 4.772 4.340 0.000 0.000 0.272 155 L C -2.426 174.405 176.870 -0.065 0.000 0.980 155 L CA -2.175 52.749 54.840 0.141 0.000 0.826 155 L CB 2.687 44.782 42.059 0.058 0.000 1.268 155 L HN 0.333 nan 8.230 nan 0.000 0.407 156 P HA -0.050 nan 4.420 nan 0.000 0.260 156 P C 0.430 177.559 177.300 -0.285 0.000 1.207 156 P CA 0.198 62.824 63.100 -0.791 0.000 0.780 156 P CB 1.015 32.173 31.700 -0.904 0.000 0.789 157 V N 2.217 122.049 119.914 -0.137 0.000 3.578 157 V HA 0.351 4.471 4.120 0.000 0.000 0.290 157 V C -0.361 175.828 176.094 0.158 0.000 1.376 157 V CA 0.203 62.517 62.300 0.024 0.000 1.083 157 V CB -0.812 31.056 31.823 0.076 0.000 0.911 157 V HN 0.391 nan 8.190 nan 0.000 0.433 158 Y N 0.407 120.685 120.300 -0.036 0.000 2.592 158 Y HA 0.714 5.264 4.550 0.000 0.000 0.334 158 Y C -1.222 174.727 175.900 0.081 0.000 1.136 158 Y CA -1.828 56.303 58.100 0.052 0.000 1.042 158 Y CB 2.140 40.658 38.460 0.096 0.000 1.325 158 Y HN 0.215 nan 8.280 nan 0.000 0.457 159 M N 5.309 124.520 119.600 -0.648 0.000 2.255 159 M HA 0.481 4.961 4.480 0.000 0.000 0.275 159 M C -1.244 174.494 176.300 -0.938 0.000 1.050 159 M CA -0.433 54.495 55.300 -0.619 0.000 0.978 159 M CB 1.567 34.108 32.600 -0.098 0.000 1.761 159 M HN 0.799 nan 8.290 nan 0.000 0.479 160 S N 3.385 118.558 115.700 -0.879 0.000 2.617 160 S HA 0.378 4.848 4.470 0.000 0.000 0.259 160 S C -0.084 174.319 174.600 -0.328 0.000 1.301 160 S CA -0.614 57.384 58.200 -0.338 0.000 0.984 160 S CB 0.731 64.051 63.200 0.200 0.000 0.954 160 S HN 0.828 nan 8.310 nan 0.000 0.572 161 Q N 0.049 119.637 119.800 -0.352 0.000 2.526 161 Q HA 0.334 4.674 4.340 0.000 0.000 0.207 161 Q C -0.677 174.912 176.000 -0.685 0.000 1.078 161 Q CA -0.510 54.967 55.803 -0.543 0.000 1.041 161 Q CB -0.180 28.270 28.738 -0.480 0.000 1.228 161 Q HN 0.607 nan 8.270 nan 0.000 0.603 162 T N 1.074 115.256 114.554 -0.620 0.000 2.882 162 T HA 0.497 4.847 4.350 0.000 0.000 0.287 162 T C -0.880 173.443 174.700 -0.628 0.000 0.992 162 T CA -0.289 61.492 62.100 -0.532 0.000 1.076 162 T CB 0.158 68.856 68.868 -0.283 0.000 0.961 162 T HN 0.361 nan 8.240 nan 0.000 0.490 163 F N 0.531 120.229 119.950 -0.420 0.000 2.618 163 F HA 0.684 5.211 4.527 0.000 0.000 0.332 163 F C 0.307 175.843 175.800 -0.439 0.000 1.061 163 F CA -0.944 56.783 58.000 -0.453 0.000 0.974 163 F CB 1.414 40.013 39.000 -0.668 0.000 1.310 163 F HN 0.522 nan 8.300 nan 0.000 0.491 164 C N 0.643 119.990 119.300 0.079 0.000 2.609 164 C HA 0.852 5.312 4.460 0.000 0.000 0.313 164 C C -1.139 174.038 174.990 0.311 0.000 1.175 164 C CA -0.061 59.075 59.018 0.197 0.000 1.434 164 C CB 0.848 28.661 27.740 0.121 0.000 2.005 164 C HN 0.831 nan 8.230 nan 0.000 0.471 165 T N 4.793 119.552 114.554 0.341 0.000 3.011 165 T HA 0.411 4.761 4.350 0.000 0.000 0.303 165 T C -0.418 174.348 174.700 0.109 0.000 0.997 165 T CA -0.562 61.664 62.100 0.211 0.000 1.007 165 T CB 1.146 70.121 68.868 0.178 0.000 1.017 165 T HN 0.841 nan 8.240 nan 0.000 0.443 166 K N 2.972 123.418 120.400 0.078 0.000 3.012 166 K HA -0.283 4.037 4.320 0.000 0.000 0.259 166 K C 0.240 176.864 176.600 0.040 0.000 0.989 166 K CA 0.904 57.219 56.287 0.047 0.000 0.728 166 K CB -1.739 30.783 32.500 0.036 0.000 1.260 166 K HN 0.936 nan 8.250 nan 0.000 0.480 167 N N -1.417 117.312 118.700 0.049 0.000 2.850 167 N HA -0.191 4.549 4.740 0.000 0.000 0.249 167 N C -0.572 174.969 175.510 0.051 0.000 1.060 167 N CA 0.781 53.850 53.050 0.033 0.000 0.825 167 N CB -0.640 37.847 38.487 0.000 0.000 1.132 167 N HN 0.344 nan 8.380 nan 0.000 0.564 168 I N 1.484 122.102 120.570 0.081 0.000 2.330 168 I HA 0.182 4.352 4.170 0.000 0.000 0.289 168 I C 0.196 176.433 176.117 0.199 0.000 1.001 168 I CA -0.242 61.106 61.300 0.080 0.000 1.193 168 I CB 1.474 39.469 38.000 -0.008 0.000 1.345 168 I HN -0.016 nan 8.210 nan 0.000 0.461 169 S N 6.308 122.105 115.700 0.162 0.000 2.562 169 S HA 0.582 5.052 4.470 0.000 0.000 0.275 169 S C -0.907 173.813 174.600 0.200 0.000 1.281 169 S CA -0.327 57.970 58.200 0.161 0.000 1.045 169 S CB 0.826 64.091 63.200 0.108 0.000 0.962 169 S HN 0.497 nan 8.310 nan 0.000 0.503 170 Y N -1.086 119.150 120.300 -0.107 0.000 2.565 170 Y HA 0.625 5.175 4.550 0.000 0.000 0.330 170 Y C -1.270 174.484 175.900 -0.242 0.000 1.150 170 Y CA -1.363 56.601 58.100 -0.226 0.000 1.055 170 Y CB 0.639 38.896 38.460 -0.339 0.000 1.337 170 Y HN 0.380 nan 8.280 nan 0.000 0.457 171 D N 1.390 121.643 120.400 -0.245 0.000 2.449 171 D HA 0.545 5.185 4.640 0.000 0.000 0.250 171 D C -1.495 174.587 176.300 -0.364 0.000 1.050 171 D CA -0.233 53.601 54.000 -0.277 0.000 1.024 171 D CB 2.072 42.759 40.800 -0.188 0.000 1.218 171 D HN 0.426 nan 8.370 nan 0.000 0.566 172 F N 0.998 120.924 119.950 -0.041 0.000 2.539 172 F HA 0.396 4.923 4.527 0.000 0.000 0.328 172 F C 0.178 175.960 175.800 -0.030 0.000 1.148 172 F CA -0.777 57.204 58.000 -0.032 0.000 0.940 172 F CB 1.236 40.176 39.000 -0.099 0.000 1.194 172 F HN 0.090 nan 8.300 nan 0.000 0.438 173 M N 5.270 125.041 119.600 0.284 0.000 2.531 173 M HA 0.753 5.233 4.480 0.000 0.000 0.286 173 M C -1.784 174.784 176.300 0.447 0.000 1.232 173 M CA -0.880 54.565 55.300 0.243 0.000 0.877 173 M CB 3.354 36.044 32.600 0.150 0.000 1.726 173 M HN 0.552 nan 8.290 nan 0.000 0.463 174 I N 0.515 121.327 120.570 0.403 0.000 2.498 174 I HA 0.633 4.803 4.170 0.000 0.000 0.290 174 I C -2.150 174.120 176.117 0.255 0.000 1.032 174 I CA -0.586 60.905 61.300 0.318 0.000 1.073 174 I CB 1.822 39.885 38.000 0.104 0.000 1.251 174 I HN 0.734 nan 8.210 nan 0.000 0.426 175 F N 5.075 125.064 119.950 0.065 0.000 2.361 175 F HA 0.519 5.046 4.527 0.000 0.000 0.364 175 F C 0.405 176.368 175.800 0.272 0.000 1.117 175 F CA -0.481 57.615 58.000 0.160 0.000 1.071 175 F CB 1.310 40.396 39.000 0.143 0.000 1.188 175 F HN 0.551 nan 8.300 nan 0.000 0.464 176 E N 1.908 122.323 120.200 0.358 0.000 2.248 176 E HA 0.230 4.580 4.350 0.000 0.000 0.272 176 E C -0.392 176.330 176.600 0.203 0.000 1.008 176 E CA -0.913 55.661 56.400 0.289 0.000 0.856 176 E CB 1.284 31.056 29.700 0.121 0.000 1.120 176 E HN 0.346 nan 8.360 nan 0.000 0.397 177 K N 3.697 124.065 120.400 -0.054 0.000 2.231 177 K HA 0.080 4.400 4.320 0.000 0.000 0.255 177 K C -0.863 175.597 176.600 -0.234 0.000 1.108 177 K CA -0.263 55.708 56.287 -0.528 0.000 0.997 177 K CB 0.143 32.105 32.500 -0.896 0.000 1.549 177 K HN 0.429 nan 8.250 nan 0.000 0.419 178 Q N 1.394 121.110 119.800 -0.140 0.000 2.243 178 Q HA 0.285 4.625 4.340 0.000 0.000 0.252 178 Q C 0.263 176.211 176.000 -0.086 0.000 0.909 178 Q CA -0.319 55.437 55.803 -0.078 0.000 0.922 178 Q CB 1.464 30.186 28.738 -0.028 0.000 1.215 178 Q HN 0.516 nan 8.270 nan 0.000 0.427 179 E N 0.886 121.044 120.200 -0.069 0.000 2.508 179 E HA 0.203 4.553 4.350 0.000 0.000 0.217 179 E C 0.559 177.137 176.600 -0.036 0.000 0.896 179 E CA 0.837 57.202 56.400 -0.058 0.000 1.118 179 E CB 0.543 30.202 29.700 -0.069 0.000 1.133 179 E HN 0.803 nan 8.360 nan 0.000 0.526 194 K N -0.258 120.139 120.400 -0.005 0.000 2.007 194 K HA 0.079 4.399 4.320 0.000 0.000 0.206 194 K C 2.519 179.117 176.600 -0.005 0.000 1.047 194 K CA 2.831 59.115 56.287 -0.006 0.000 0.937 194 K CB -1.269 31.228 32.500 -0.005 0.000 0.718 194 K HN 2.512 nan 8.250 nan 0.000 0.438 195 S N 1.722 117.420 115.700 -0.003 0.000 2.425 195 S HA -0.322 4.148 4.470 0.000 0.000 0.256 195 S C 2.107 176.706 174.600 -0.001 0.000 1.101 195 S CA 2.142 60.341 58.200 -0.001 0.000 1.188 195 S CB -1.081 62.118 63.200 -0.001 0.000 1.085 195 S HN 0.575 nan 8.310 nan 0.000 0.439 196 I N 1.967 122.536 120.570 -0.003 0.000 2.233 196 I HA -0.096 4.074 4.170 0.000 0.000 0.243 196 I C 1.961 178.075 176.117 -0.006 0.000 1.093 196 I CA 1.484 62.782 61.300 -0.003 0.000 1.380 196 I CB -0.814 37.183 38.000 -0.005 0.000 1.067 196 I HN 0.212 nan 8.210 nan 0.000 0.413 197 D N 1.084 121.478 120.400 -0.010 0.000 2.384 197 D HA -0.125 4.515 4.640 0.000 0.000 0.222 197 D C 1.303 177.597 176.300 -0.010 0.000 0.976 197 D CA 0.969 54.959 54.000 -0.016 0.000 0.915 197 D CB -0.014 40.772 40.800 -0.023 0.000 0.896 197 D HN 0.411 nan 8.370 nan 0.000 0.523 198 D N -0.946 119.451 120.400 -0.003 0.000 2.566 198 D HA -0.010 4.630 4.640 0.000 0.000 0.253 198 D C 1.978 178.283 176.300 0.008 0.000 0.992 198 D CA 0.683 54.684 54.000 0.001 0.000 0.940 198 D CB -0.333 40.467 40.800 0.001 0.000 1.095 198 D HN -0.036 nan 8.370 nan 0.000 0.480 199 T N 0.951 115.511 114.554 0.010 0.000 2.665 199 T HA -0.108 4.242 4.350 0.000 0.000 0.268 199 T C 2.071 176.786 174.700 0.025 0.000 1.035 199 T CA 0.974 63.084 62.100 0.018 0.000 1.151 199 T CB -0.289 68.588 68.868 0.015 0.000 0.862 199 T HN -0.058 nan 8.240 nan 0.000 0.438 200 V N 1.438 121.361 119.914 0.016 0.000 2.759 200 V HA -0.100 4.020 4.120 0.000 0.000 0.256 200 V C 2.176 178.285 176.094 0.026 0.000 1.080 200 V CA 1.375 63.686 62.300 0.018 0.000 1.101 200 V CB -0.475 31.350 31.823 0.003 0.000 0.698 200 V HN 0.389 nan 8.190 nan 0.000 0.477 201 D N -0.185 120.226 120.400 0.019 0.000 2.110 201 D HA -0.064 4.576 4.640 0.000 0.000 0.202 201 D C 1.998 178.318 176.300 0.032 0.000 0.975 201 D CA 0.877 54.889 54.000 0.020 0.000 0.839 201 D CB -0.143 40.663 40.800 0.009 0.000 0.996 201 D HN 0.174 nan 8.370 nan 0.000 0.464 202 L N 0.486 121.727 121.223 0.031 0.000 1.944 202 L HA -0.164 4.176 4.340 0.000 0.000 0.218 202 L C 2.437 179.346 176.870 0.064 0.000 1.075 202 L CA 1.192 56.053 54.840 0.036 0.000 0.767 202 L CB -1.184 40.892 42.059 0.029 0.000 0.890 202 L HN 0.089 nan 8.230 nan 0.000 0.434 203 L N -0.214 121.065 121.223 0.093 0.000 2.270 203 L HA -0.195 4.145 4.340 0.000 0.000 0.217 203 L C 2.211 179.205 176.870 0.207 0.000 1.107 203 L CA 1.889 56.840 54.840 0.185 0.000 0.772 203 L CB -1.104 41.047 42.059 0.153 0.000 0.902 203 L HN 0.387 nan 8.230 nan 0.000 0.439 204 G N -2.117 106.753 108.800 0.116 0.000 2.511 204 G HA2 -0.120 3.840 3.960 0.000 0.000 0.217 204 G HA3 -0.120 3.840 3.960 0.000 0.000 0.217 204 G C 1.447 176.400 174.900 0.088 0.000 1.133 204 G CA 0.397 45.558 45.100 0.102 0.000 0.792 204 G HN 0.464 nan 8.290 nan 0.000 0.539 205 E N 0.010 120.248 120.200 0.063 0.000 2.057 205 E HA 0.091 4.441 4.350 0.000 0.000 0.190 205 E C 2.213 178.821 176.600 0.015 0.000 0.969 205 E CA -0.091 56.328 56.400 0.032 0.000 0.812 205 E CB 0.058 29.766 29.700 0.013 0.000 0.777 205 E HN 0.360 nan 8.360 nan 0.000 0.455 206 I N 1.169 121.737 120.570 -0.004 0.000 2.082 206 I HA -0.269 3.901 4.170 0.000 0.000 0.221 206 I C 0.793 176.810 176.117 -0.167 0.000 1.010 206 I CA 0.897 62.123 61.300 -0.124 0.000 1.322 206 I CB -0.549 37.328 38.000 -0.205 0.000 1.044 206 I HN -0.050 nan 8.210 nan 0.000 0.384 207 F N 0.686 120.638 119.950 0.003 0.000 2.650 207 F HA 0.097 4.624 4.527 0.000 0.000 0.355 207 F C 1.201 177.006 175.800 0.007 0.000 1.163 207 F CA 0.693 58.696 58.000 0.005 0.000 1.374 207 F CB -0.189 38.816 39.000 0.007 0.000 1.065 207 F HN 0.170 nan 8.300 nan 0.000 0.616 208 G N 0.978 109.894 108.800 0.194 0.000 2.851 208 G HA2 0.241 4.201 3.960 0.000 0.000 0.208 208 G HA3 0.241 4.201 3.960 0.000 0.000 0.208 208 G C 0.397 175.358 174.900 0.101 0.000 1.894 208 G CA -0.379 44.788 45.100 0.111 0.000 0.732 208 G HN 0.406 nan 8.290 nan 0.000 0.802 209 I N 1.570 122.185 120.570 0.075 0.000 3.550 209 I HA 0.196 4.366 4.170 0.000 0.000 0.295 209 I C 2.442 178.601 176.117 0.070 0.000 1.291 209 I CA 0.256 61.593 61.300 0.061 0.000 1.298 209 I CB -0.173 37.852 38.000 0.042 0.000 1.026 209 I HN 0.202 nan 8.210 nan 0.000 0.491 210 R N 0.294 120.855 120.500 0.102 0.000 2.161 210 R HA 0.024 4.364 4.340 0.000 0.000 0.213 210 R C 1.140 177.463 176.300 0.039 0.000 1.055 210 R CA 0.295 56.457 56.100 0.104 0.000 0.996 210 R CB 0.062 30.492 30.300 0.218 0.000 0.901 210 R HN 0.164 nan 8.270 nan 0.000 0.456 211 K N 1.577 122.004 120.400 0.046 0.000 2.285 211 K HA 0.070 4.390 4.320 0.000 0.000 0.286 211 K C 0.966 177.578 176.600 0.021 0.000 1.072 211 K CA -0.067 56.206 56.287 -0.023 0.000 0.913 211 K CB 0.961 33.461 32.500 0.001 0.000 1.067 211 K HN -0.086 nan 8.250 nan 0.000 0.479 212 M N 4.004 123.610 119.600 0.009 0.000 2.143 212 M HA -0.185 4.295 4.480 0.000 0.000 0.258 212 M C 1.626 177.993 176.300 0.112 0.000 1.071 212 M CA 2.388 57.727 55.300 0.065 0.000 1.088 212 M CB -0.386 32.222 32.600 0.013 0.000 1.360 212 M HN 1.010 nan 8.290 nan 0.000 0.404 213 G N 0.356 109.185 108.800 0.048 0.000 2.631 213 G HA2 -0.357 3.603 3.960 0.000 0.000 0.219 213 G HA3 -0.357 3.603 3.960 0.000 0.000 0.219 213 G C 0.988 175.955 174.900 0.112 0.000 1.214 213 G CA 1.787 46.925 45.100 0.064 0.000 0.785 213 G HN 0.552 nan 8.290 nan 0.000 0.596 214 N N 0.244 118.996 118.700 0.086 0.000 2.348 214 N HA -0.052 4.688 4.740 0.000 0.000 0.185 214 N C 2.136 177.694 175.510 0.079 0.000 1.019 214 N CA 0.738 53.834 53.050 0.078 0.000 0.880 214 N CB -0.173 38.353 38.487 0.065 0.000 0.965 214 N HN 0.357 nan 8.380 nan 0.000 0.437 215 R N -0.602 119.968 120.500 0.116 0.000 2.276 215 R HA 0.041 4.381 4.340 0.000 0.000 0.203 215 R C -0.266 175.984 176.300 -0.084 0.000 1.017 215 R CA 0.593 56.728 56.100 0.058 0.000 1.010 215 R CB 0.022 30.387 30.300 0.109 0.000 0.900 215 R HN 0.368 nan 8.270 nan 0.000 0.469 216 H N -0.182 118.904 119.070 0.026 0.000 2.854 216 H HA 0.290 4.846 4.556 0.000 0.000 0.275 216 H C -0.943 174.402 175.328 0.029 0.000 1.198 216 H CA -0.653 55.410 56.048 0.024 0.000 1.489 216 H CB 0.919 30.697 29.762 0.026 0.000 1.519 216 H HN -0.267 nan 8.280 nan 0.000 0.503 217 K N 1.322 121.767 120.400 0.074 0.000 2.098 217 K HA 0.348 4.668 4.320 0.000 0.000 0.258 217 K C -0.857 175.781 176.600 0.063 0.000 0.973 217 K CA -0.766 55.563 56.287 0.070 0.000 0.898 217 K CB 0.990 33.507 32.500 0.029 0.000 1.057 217 K HN 0.317 nan 8.250 nan 0.000 0.447 218 F N 4.430 124.338 119.950 -0.070 0.000 2.421 218 F HA 0.306 4.833 4.527 0.000 0.000 0.358 218 F C -1.844 173.837 175.800 -0.198 0.000 1.115 218 F CA -2.168 55.747 58.000 -0.143 0.000 1.160 218 F CB 0.458 39.359 39.000 -0.165 0.000 1.123 218 F HN 0.455 nan 8.300 nan 0.000 0.508 219 P HA -0.140 nan 4.420 nan 0.000 0.264 219 P C -1.084 176.007 177.300 -0.349 0.000 1.156 219 P CA 0.452 63.265 63.100 -0.479 0.000 0.756 219 P CB 0.411 31.758 31.700 -0.589 0.000 0.764 220 K N 2.037 122.344 120.400 -0.155 0.000 2.270 220 K HA 0.025 4.345 4.320 0.000 0.000 0.276 220 K C 1.427 178.004 176.600 -0.039 0.000 1.023 220 K CA -0.023 56.224 56.287 -0.066 0.000 0.955 220 K CB 0.214 32.696 32.500 -0.031 0.000 0.975 220 K HN 0.431 nan 8.250 nan 0.000 0.471 221 E N 2.493 122.699 120.200 0.010 0.000 2.169 221 E HA -0.302 4.048 4.350 0.000 0.000 0.202 221 E C 0.876 177.514 176.600 0.063 0.000 1.016 221 E CA 1.675 58.118 56.400 0.072 0.000 0.817 221 E CB 0.231 29.968 29.700 0.062 0.000 0.736 221 E HN 0.635 nan 8.360 nan 0.000 0.462 222 E N 0.769 120.985 120.200 0.028 0.000 2.516 222 E HA -0.132 4.218 4.350 0.000 0.000 0.199 222 E C 1.561 178.168 176.600 0.012 0.000 1.069 222 E CA 0.792 57.202 56.400 0.018 0.000 0.876 222 E CB -0.231 29.473 29.700 0.007 0.000 0.843 222 E HN 0.686 nan 8.360 nan 0.000 0.530 223 I N -4.231 116.351 120.570 0.020 0.000 4.026 223 I HA 0.348 4.518 4.170 0.000 0.000 0.324 223 I C -0.577 175.576 176.117 0.061 0.000 1.474 223 I CA -0.904 60.401 61.300 0.010 0.000 1.107 223 I CB 0.038 38.021 38.000 -0.028 0.000 1.345 223 I HN -0.163 nan 8.210 nan 0.000 0.531 224 Y N 3.098 123.336 120.300 -0.104 0.000 2.369 224 Y HA 0.392 4.942 4.550 0.000 0.000 0.337 224 Y C 0.504 176.332 175.900 -0.119 0.000 0.961 224 Y CA -1.015 57.001 58.100 -0.141 0.000 1.186 224 Y CB 0.667 39.039 38.460 -0.146 0.000 1.139 224 Y HN 0.213 nan 8.280 nan 0.000 0.494 225 N N 4.554 123.126 118.700 -0.213 0.000 2.365 225 N HA -0.104 4.636 4.740 0.000 0.000 0.265 225 N C -0.454 174.845 175.510 -0.353 0.000 1.288 225 N CA 1.464 54.386 53.050 -0.213 0.000 0.869 225 N CB 0.391 38.815 38.487 -0.105 0.000 1.071 225 N HN 0.928 nan 8.380 nan 0.000 0.480 226 T N 3.804 118.241 114.554 -0.196 0.000 3.429 226 T HA -0.066 4.284 4.350 0.000 0.000 0.417 226 T C -1.844 172.693 174.700 -0.271 0.000 0.767 226 T CA 0.037 62.026 62.100 -0.185 0.000 2.141 226 T CB -0.811 67.973 68.868 -0.140 0.000 1.699 226 T HN 0.599 nan 8.240 nan 0.000 0.685 227 P HA -0.117 nan 4.420 nan 0.000 0.219 227 P C 1.442 178.724 177.300 -0.030 0.000 1.144 227 P CA 1.154 64.244 63.100 -0.016 0.000 0.806 227 P CB 0.061 31.803 31.700 0.070 0.000 0.771 228 S N -0.616 115.039 115.700 -0.074 0.000 2.383 228 S HA -0.048 4.422 4.470 0.000 0.000 0.227 228 S C 1.037 175.591 174.600 -0.077 0.000 1.026 228 S CA 0.721 58.886 58.200 -0.058 0.000 0.981 228 S CB -0.684 62.476 63.200 -0.066 0.000 0.818 228 S HN 0.176 nan 8.310 nan 0.000 0.472 229 I N 2.320 122.799 120.570 -0.151 0.000 2.278 229 I HA 0.215 4.385 4.170 0.000 0.000 0.296 229 I C 1.272 177.290 176.117 -0.165 0.000 1.121 229 I CA -0.179 61.038 61.300 -0.139 0.000 1.267 229 I CB 0.589 38.474 38.000 -0.192 0.000 1.447 229 I HN 0.050 nan 8.210 nan 0.000 0.509 230 R N 4.230 124.664 120.500 -0.109 0.000 2.062 230 R HA 0.122 4.462 4.340 0.000 0.000 0.218 230 R C 1.149 177.244 176.300 -0.342 0.000 1.161 230 R CA 1.386 57.326 56.100 -0.267 0.000 0.994 230 R CB 0.098 30.085 30.300 -0.522 0.000 0.888 230 R HN 0.469 nan 8.270 nan 0.000 0.442 231 F N -1.177 118.808 119.950 0.059 0.000 2.727 231 F HA 0.392 4.919 4.527 0.000 0.000 0.302 231 F C 1.035 176.894 175.800 0.098 0.000 1.097 231 F CA 0.036 58.074 58.000 0.064 0.000 1.330 231 F CB 1.241 40.263 39.000 0.037 0.000 1.084 231 F HN 0.122 nan 8.300 nan 0.000 0.578 232 G N 1.084 110.043 108.800 0.265 0.000 4.951 232 G HA2 0.210 4.170 3.960 0.000 0.000 0.282 232 G HA3 0.210 4.170 3.960 0.000 0.000 0.282 232 G C -0.016 175.048 174.900 0.273 0.000 1.301 232 G CA -0.634 44.700 45.100 0.390 0.000 0.975 232 G HN 0.108 nan 8.290 nan 0.000 0.589 233 R N 0.801 121.379 120.500 0.129 0.000 3.266 233 R HA 0.220 4.560 4.340 0.000 0.000 0.224 233 R C 0.383 176.842 176.300 0.265 0.000 1.525 233 R CA -0.298 55.889 56.100 0.147 0.000 1.364 233 R CB 0.910 31.093 30.300 -0.196 0.000 1.276 233 R HN 0.380 nan 8.270 nan 0.000 0.660 234 E N 0.657 120.970 120.200 0.188 0.000 2.122 234 E HA -0.081 4.269 4.350 0.000 0.000 0.190 234 E C 0.291 176.718 176.600 -0.288 0.000 0.977 234 E CA 0.169 56.542 56.400 -0.045 0.000 0.820 234 E CB 0.281 29.982 29.700 0.002 0.000 0.770 234 E HN 0.413 nan 8.360 nan 0.000 0.462 235 H N 0.212 119.109 119.070 -0.288 0.000 3.192 235 H HA -0.147 4.409 4.556 0.000 0.000 0.295 235 H C -0.359 174.748 175.328 -0.368 0.000 0.943 235 H CA 0.917 56.683 56.048 -0.470 0.000 1.416 235 H CB -0.043 29.258 29.762 -0.768 0.000 1.434 235 H HN 0.217 nan 8.280 nan 0.000 0.565 236 Y N 3.041 123.573 120.300 0.387 0.000 2.465 236 Y HA -0.051 4.499 4.550 0.000 0.000 0.311 236 Y C 2.127 178.322 175.900 0.492 0.000 1.204 236 Y CA 0.272 58.562 58.100 0.317 0.000 1.272 236 Y CB 0.257 38.872 38.460 0.258 0.000 1.083 236 Y HN 0.692 nan 8.280 nan 0.000 0.508 237 E N 0.017 120.387 120.200 0.283 0.000 2.158 237 E HA -0.122 4.228 4.350 0.000 0.000 0.191 237 E C 1.126 177.745 176.600 0.031 0.000 0.982 237 E CA 0.821 57.193 56.400 -0.046 0.000 0.823 237 E CB -0.091 29.005 29.700 -1.006 0.000 0.766 237 E HN 0.358 nan 8.360 nan 0.000 0.468 238 F N 1.333 121.286 119.950 0.004 0.000 2.494 238 F HA -0.086 4.441 4.527 0.000 0.000 0.298 238 F C 2.214 178.050 175.800 0.060 0.000 1.106 238 F CA 0.631 58.626 58.000 -0.008 0.000 1.452 238 F CB -0.387 38.571 39.000 -0.070 0.000 1.085 238 F HN 0.101 nan 8.300 nan 0.000 0.569 239 Q N -1.259 118.689 119.800 0.248 0.000 2.226 239 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 239 Q C 1.957 178.057 176.000 0.166 0.000 0.975 239 Q CA 1.407 57.264 55.803 0.089 0.000 0.866 239 Q CB -0.522 28.056 28.738 -0.267 0.000 0.915 239 Q HN 0.628 nan 8.270 nan 0.000 0.440 240 Y N -0.835 119.566 120.300 0.169 0.000 2.594 240 Y HA 0.167 4.717 4.550 0.000 0.000 0.283 240 Y C 1.831 177.808 175.900 0.127 0.000 1.140 240 Y CA 0.026 58.237 58.100 0.185 0.000 1.261 240 Y CB -0.336 38.302 38.460 0.296 0.000 1.358 240 Y HN -0.111 nan 8.280 nan 0.000 0.513 241 L N 0.770 122.252 121.223 0.432 0.000 2.197 241 L HA -0.243 4.097 4.340 0.000 0.000 0.215 241 L C 1.106 178.002 176.870 0.044 0.000 1.095 241 L CA 1.934 56.917 54.840 0.239 0.000 0.764 241 L CB -0.339 41.896 42.059 0.293 0.000 0.897 241 L HN 0.378 nan 8.230 nan 0.000 0.436 242 D N -1.109 119.323 120.400 0.054 0.000 2.323 242 D HA -0.073 4.567 4.640 0.000 0.000 0.218 242 D C 1.903 178.173 176.300 -0.049 0.000 0.973 242 D CA 0.291 54.299 54.000 0.013 0.000 0.890 242 D CB -0.009 40.825 40.800 0.056 0.000 1.011 242 D HN 0.119 nan 8.370 nan 0.000 0.499 243 L N 0.706 121.885 121.223 -0.073 0.000 2.261 243 L HA -0.109 4.231 4.340 0.000 0.000 0.216 243 L C 1.741 178.515 176.870 -0.160 0.000 1.114 243 L CA 1.187 55.968 54.840 -0.098 0.000 0.777 243 L CB -0.468 41.533 42.059 -0.096 0.000 0.910 243 L HN -0.051 nan 8.230 nan 0.000 0.440 244 L N -0.634 120.444 121.223 -0.242 0.000 1.993 244 L HA -0.137 4.203 4.340 0.000 0.000 0.206 244 L C 2.745 179.537 176.870 -0.130 0.000 1.074 244 L CA 2.066 56.764 54.840 -0.237 0.000 0.746 244 L CB -0.926 40.955 42.059 -0.296 0.000 0.896 244 L HN 0.497 nan 8.230 nan 0.000 0.435 245 S N -1.057 114.587 115.700 -0.093 0.000 2.440 245 S HA -0.254 4.216 4.470 0.000 0.000 0.238 245 S C 2.059 176.598 174.600 -0.100 0.000 1.010 245 S CA 1.214 59.374 58.200 -0.067 0.000 0.972 245 S CB -0.655 62.549 63.200 0.007 0.000 0.774 245 S HN 0.394 nan 8.310 nan 0.000 0.501 246 R N 1.151 121.589 120.500 -0.103 0.000 2.090 246 R HA 0.003 4.343 4.340 0.000 0.000 0.228 246 R C 2.360 178.612 176.300 -0.081 0.000 1.110 246 R CA 1.389 57.424 56.100 -0.109 0.000 0.973 246 R CB -0.311 29.940 30.300 -0.081 0.000 0.869 246 R HN 0.476 nan 8.270 nan 0.000 0.440 247 V N -1.324 118.549 119.914 -0.068 0.000 2.878 247 V HA 0.008 4.128 4.120 0.000 0.000 0.250 247 V C 1.662 177.729 176.094 -0.045 0.000 1.075 247 V CA 0.793 63.071 62.300 -0.037 0.000 1.096 247 V CB -0.186 31.630 31.823 -0.012 0.000 0.724 247 V HN 0.156 nan 8.190 nan 0.000 0.467 248 L N 0.968 122.142 121.223 -0.083 0.000 2.450 248 L HA 0.041 4.381 4.340 0.000 0.000 0.224 248 L C 2.281 179.095 176.870 -0.094 0.000 1.149 248 L CA 2.150 56.918 54.840 -0.119 0.000 0.816 248 L CB -0.876 41.115 42.059 -0.113 0.000 0.932 248 L HN 0.639 nan 8.230 nan 0.000 0.449 249 E N -1.089 119.067 120.200 -0.072 0.000 2.330 249 E HA 0.017 4.367 4.350 0.000 0.000 0.200 249 E C 1.069 177.652 176.600 -0.029 0.000 0.922 249 E CA 0.600 56.964 56.400 -0.060 0.000 0.935 249 E CB 0.225 29.868 29.700 -0.094 0.000 0.917 249 E HN 0.360 nan 8.360 nan 0.000 0.491 250 N N -0.407 118.278 118.700 -0.025 0.000 2.170 250 N HA 0.239 4.979 4.740 0.000 0.000 0.222 250 N C -0.228 175.297 175.510 0.024 0.000 1.218 250 N CA 0.381 53.421 53.050 -0.016 0.000 0.889 250 N CB 1.394 39.839 38.487 -0.071 0.000 1.083 250 N HN 0.101 nan 8.380 nan 0.000 0.520 251 G N 0.631 109.475 108.800 0.074 0.000 2.225 251 G HA2 0.312 4.272 3.960 0.000 0.000 0.245 251 G HA3 0.312 4.272 3.960 0.000 0.000 0.245 251 G C -0.038 174.979 174.900 0.194 0.000 1.249 251 G CA -0.187 45.015 45.100 0.170 0.000 0.919 251 G HN 0.283 nan 8.290 nan 0.000 0.486 252 A N 3.650 126.521 122.820 0.086 0.000 2.478 252 A HA 0.439 4.759 4.320 0.000 0.000 0.327 252 A C -0.083 177.458 177.584 -0.071 0.000 1.431 252 A CA -0.782 51.270 52.037 0.025 0.000 1.014 252 A CB -0.073 18.926 19.000 -0.003 0.000 1.143 252 A HN 0.788 nan 8.150 nan 0.000 0.532 253 Y N 3.028 123.131 120.300 -0.328 0.000 2.887 253 Y HA 0.051 4.601 4.550 0.000 0.000 0.350 253 Y C 0.564 176.254 175.900 -0.349 0.000 1.294 253 Y CA 1.236 58.965 58.100 -0.619 0.000 1.622 253 Y CB 0.004 38.094 38.460 -0.617 0.000 1.201 253 Y HN 0.667 nan 8.280 nan 0.000 0.546 254 R N 4.484 124.803 120.500 -0.302 0.000 2.771 254 R HA 0.326 4.666 4.340 0.000 0.000 0.274 254 R C -0.605 175.563 176.300 -0.220 0.000 0.987 254 R CA -1.185 54.829 56.100 -0.144 0.000 0.908 254 R CB 1.755 31.957 30.300 -0.163 0.000 1.213 254 R HN 0.572 nan 8.270 nan 0.000 0.468 255 E N 2.481 122.628 120.200 -0.089 0.000 2.322 255 E HA 0.331 4.681 4.350 0.000 0.000 0.257 255 E C -0.641 175.890 176.600 -0.116 0.000 1.155 255 E CA -0.659 55.690 56.400 -0.084 0.000 0.936 255 E CB 1.023 30.718 29.700 -0.008 0.000 1.130 255 E HN 0.715 nan 8.360 nan 0.000 0.465 256 N N -0.867 117.781 118.700 -0.087 0.000 3.116 256 N HA 0.083 4.823 4.740 0.000 0.000 0.244 256 N C 0.750 176.252 175.510 -0.012 0.000 1.485 256 N CA -0.791 52.216 53.050 -0.071 0.000 0.884 256 N CB 1.166 39.572 38.487 -0.134 0.000 1.415 256 N HN 0.463 nan 8.380 nan 0.000 0.524 257 R N -0.523 119.983 120.500 0.011 0.000 2.198 257 R HA -0.157 4.183 4.340 0.000 0.000 0.258 257 R C 0.911 177.248 176.300 0.061 0.000 1.173 257 R CA 2.013 58.139 56.100 0.044 0.000 0.991 257 R CB -1.188 29.153 30.300 0.067 0.000 0.879 257 R HN 0.740 nan 8.270 nan 0.000 0.460 258 T N -3.075 111.521 114.554 0.070 0.000 2.907 258 T HA 0.424 4.774 4.350 0.000 0.000 0.284 258 T C 1.239 175.975 174.700 0.061 0.000 1.004 258 T CA -0.414 61.734 62.100 0.080 0.000 1.063 258 T CB 1.983 70.919 68.868 0.113 0.000 0.992 258 T HN 0.192 nan 8.240 nan 0.000 0.483 259 G N 1.532 110.363 108.800 0.052 0.000 2.653 259 G HA2 0.119 4.079 3.960 0.000 0.000 0.212 259 G HA3 0.119 4.079 3.960 0.000 0.000 0.212 259 G C 0.239 175.166 174.900 0.044 0.000 1.138 259 G CA 0.112 45.237 45.100 0.041 0.000 0.782 259 G HN 0.655 nan 8.290 nan 0.000 0.535 260 I N 1.235 121.845 120.570 0.067 0.000 2.330 260 I HA 0.269 4.439 4.170 0.000 0.000 0.289 260 I C 0.263 176.373 176.117 -0.010 0.000 1.001 260 I CA -0.459 60.887 61.300 0.076 0.000 1.193 260 I CB 1.724 39.820 38.000 0.161 0.000 1.345 260 I HN -0.193 nan 8.210 nan 0.000 0.461 261 S N 3.808 119.431 115.700 -0.128 0.000 2.603 261 S HA 0.596 5.066 4.470 0.000 0.000 0.268 261 S C 0.328 174.600 174.600 -0.547 0.000 1.317 261 S CA -0.585 57.387 58.200 -0.379 0.000 1.012 261 S CB 0.801 63.687 63.200 -0.523 0.000 0.926 261 S HN 0.744 nan 8.310 nan 0.000 0.539 262 T N -0.411 113.735 114.554 -0.680 0.000 2.916 262 T HA 0.643 4.993 4.350 0.000 0.000 0.292 262 T C -1.263 173.134 174.700 -0.506 0.000 1.064 262 T CA -0.749 61.023 62.100 -0.547 0.000 1.011 262 T CB 0.565 69.039 68.868 -0.656 0.000 1.152 262 T HN 0.445 nan 8.240 nan 0.000 0.510 263 Y N 0.342 120.475 120.300 -0.278 0.000 2.342 263 Y HA 0.641 5.191 4.550 0.000 0.000 0.334 263 Y C 0.827 176.689 175.900 -0.063 0.000 1.067 263 Y CA -0.681 57.331 58.100 -0.148 0.000 1.128 263 Y CB 2.011 40.420 38.460 -0.084 0.000 1.200 263 Y HN 0.758 nan 8.280 nan 0.000 0.464 264 S N 4.777 120.525 115.700 0.080 0.000 2.575 264 S HA 0.673 5.143 4.470 0.000 0.000 0.278 264 S C -0.908 173.731 174.600 0.065 0.000 1.139 264 S CA -0.708 57.536 58.200 0.072 0.000 0.954 264 S CB 0.427 63.634 63.200 0.012 0.000 1.054 264 S HN 0.641 nan 8.310 nan 0.000 0.483 265 I N 0.703 121.322 120.570 0.081 0.000 3.237 265 I HA 0.772 4.942 4.170 0.000 0.000 0.308 265 I C -1.475 174.764 176.117 0.203 0.000 1.093 265 I CA -0.970 60.382 61.300 0.086 0.000 1.001 265 I CB 1.584 39.591 38.000 0.011 0.000 1.245 265 I HN 0.588 nan 8.210 nan 0.000 0.485 266 F N 0.794 120.746 119.950 0.003 0.000 2.522 266 F HA 0.698 5.225 4.527 0.000 0.000 0.324 266 F C 0.637 176.471 175.800 0.056 0.000 1.077 266 F CA -0.109 57.909 58.000 0.029 0.000 0.944 266 F CB 1.754 40.769 39.000 0.026 0.000 1.175 266 F HN 0.866 nan 8.300 nan 0.000 0.468 267 G N 4.729 113.150 108.800 -0.631 0.000 2.331 267 G HA2 -0.127 3.833 3.960 0.000 0.000 0.254 267 G HA3 -0.127 3.833 3.960 0.000 0.000 0.254 267 G C -0.781 174.052 174.900 -0.112 0.000 0.879 267 G CA -0.272 44.583 45.100 -0.409 0.000 1.287 267 G HN 0.584 nan 8.290 nan 0.000 0.383 268 Q N 0.113 119.866 119.800 -0.078 0.000 2.445 268 Q HA 0.846 5.186 4.340 0.000 0.000 0.281 268 Q C 0.511 176.551 176.000 0.065 0.000 1.101 268 Q CA -0.718 55.090 55.803 0.008 0.000 0.833 268 Q CB 2.204 30.945 28.738 0.004 0.000 1.416 268 Q HN 1.049 nan 8.270 nan 0.000 0.451 269 M N -0.088 119.565 119.600 0.088 0.000 2.520 269 M HA 0.700 5.180 4.480 0.000 0.000 0.283 269 M C -1.909 174.414 176.300 0.038 0.000 1.237 269 M CA -0.412 54.970 55.300 0.136 0.000 0.885 269 M CB 2.596 35.362 32.600 0.276 0.000 1.727 269 M HN 0.596 nan 8.290 nan 0.000 0.468 270 M N 2.082 121.659 119.600 -0.038 0.000 2.484 270 M HA 0.594 5.074 4.480 0.000 0.000 0.289 270 M C -1.220 174.875 176.300 -0.341 0.000 1.206 270 M CA -0.654 54.538 55.300 -0.180 0.000 0.892 270 M CB 3.206 35.737 32.600 -0.114 0.000 1.712 270 M HN 0.753 nan 8.290 nan 0.000 0.462 271 R N 1.187 121.360 120.500 -0.545 0.000 2.621 271 R HA 0.756 5.096 4.340 0.000 0.000 0.292 271 R C -1.958 173.811 176.300 -0.886 0.000 0.969 271 R CA -0.460 55.326 56.100 -0.524 0.000 0.887 271 R CB 2.102 32.215 30.300 -0.311 0.000 1.180 271 R HN 0.492 nan 8.270 nan 0.000 0.450 272 F N 0.563 120.319 119.950 -0.323 0.000 2.547 272 F HA 0.208 4.735 4.527 0.000 0.000 0.316 272 F C 0.190 175.724 175.800 -0.443 0.000 1.121 272 F CA -1.006 56.762 58.000 -0.388 0.000 0.911 272 F CB 1.730 40.550 39.000 -0.299 0.000 1.179 272 F HN 0.367 nan 8.300 nan 0.000 0.443 273 D N 2.314 122.515 120.400 -0.331 0.000 2.313 273 D HA 0.424 5.064 4.640 0.000 0.000 0.247 273 D C 0.156 176.385 176.300 -0.118 0.000 1.094 273 D CA 0.005 53.873 54.000 -0.221 0.000 0.925 273 D CB 1.147 41.862 40.800 -0.141 0.000 1.188 273 D HN 0.609 nan 8.370 nan 0.000 0.430 274 M N 1.655 121.212 119.600 -0.071 0.000 2.163 274 M HA 0.155 4.635 4.480 0.000 0.000 0.356 274 M C 1.663 177.962 176.300 -0.002 0.000 0.863 274 M CA -0.379 54.894 55.300 -0.044 0.000 1.113 274 M CB 0.705 33.289 32.600 -0.025 0.000 2.038 274 M HN 0.227 nan 8.290 nan 0.000 0.691 275 R N 1.395 121.900 120.500 0.008 0.000 2.154 275 R HA -0.125 4.215 4.340 0.000 0.000 0.248 275 R C 0.837 177.163 176.300 0.044 0.000 1.155 275 R CA 1.208 57.330 56.100 0.037 0.000 0.979 275 R CB 0.017 30.350 30.300 0.054 0.000 0.869 275 R HN 0.399 nan 8.270 nan 0.000 0.452 276 E N -1.108 119.110 120.200 0.030 0.000 2.712 276 E HA 0.084 4.434 4.350 0.000 0.000 0.221 276 E C -0.343 176.270 176.600 0.021 0.000 0.943 276 E CA 0.226 56.653 56.400 0.044 0.000 1.259 276 E CB 1.285 31.020 29.700 0.059 0.000 1.167 276 E HN 0.224 nan 8.360 nan 0.000 0.569 277 S N -0.522 115.184 115.700 0.011 0.000 2.627 277 S HA 0.461 4.931 4.470 0.000 0.000 0.268 277 S C -1.441 173.159 174.600 0.001 0.000 1.130 277 S CA -0.944 57.277 58.200 0.036 0.000 0.819 277 S CB 1.114 64.362 63.200 0.079 0.000 1.100 277 S HN 0.026 nan 8.310 nan 0.000 0.465 278 F N 3.352 123.185 119.950 -0.195 0.000 2.411 278 F HA 0.621 5.148 4.527 0.000 0.000 0.352 278 F C -2.373 173.063 175.800 -0.607 0.000 1.123 278 F CA -2.360 55.447 58.000 -0.322 0.000 1.044 278 F CB 1.867 40.711 39.000 -0.261 0.000 1.135 278 F HN 0.364 nan 8.300 nan 0.000 0.461 279 P HA 0.036 nan 4.420 nan 0.000 0.244 279 P C -0.855 175.671 177.300 -1.290 0.000 1.723 279 P CA 0.143 62.186 63.100 -1.760 0.000 1.110 279 P CB 0.183 31.053 31.700 -1.383 0.000 1.972 280 L N 3.866 124.686 121.223 -0.672 0.000 2.294 280 L HA 0.289 4.629 4.340 0.000 0.000 0.283 280 L C 0.008 177.046 176.870 0.281 0.000 1.015 280 L CA -0.943 53.763 54.840 -0.223 0.000 0.831 280 L CB 0.877 42.825 42.059 -0.184 0.000 1.217 280 L HN 0.095 nan 8.230 nan 0.000 0.420 281 L N 4.155 125.466 121.223 0.146 0.000 2.593 281 L HA 0.018 4.358 4.340 0.000 0.000 0.287 281 L C 1.375 178.393 176.870 0.248 0.000 1.243 281 L CA 0.749 55.681 54.840 0.154 0.000 0.890 281 L CB 0.354 42.353 42.059 -0.100 0.000 1.134 281 L HN 0.852 nan 8.230 nan 0.000 0.502 282 T N -4.259 110.371 114.554 0.127 0.000 3.014 282 T HA -0.057 4.293 4.350 0.000 0.000 0.250 282 T C 1.510 176.296 174.700 0.142 0.000 1.060 282 T CA 0.411 62.608 62.100 0.160 0.000 1.040 282 T CB -0.108 68.814 68.868 0.091 0.000 0.971 282 T HN 0.729 nan 8.240 nan 0.000 0.497 283 T N -0.415 114.151 114.554 0.020 0.000 3.098 283 T HA 0.129 4.479 4.350 0.000 0.000 0.266 283 T C 0.462 175.152 174.700 -0.018 0.000 1.145 283 T CA 0.319 62.366 62.100 -0.088 0.000 1.092 283 T CB -0.291 68.495 68.868 -0.137 0.000 0.908 283 T HN 0.603 nan 8.240 nan 0.000 0.526 284 K N 0.541 120.981 120.400 0.066 0.000 2.557 284 K HA 0.370 4.691 4.320 0.000 0.000 0.257 284 K C -1.580 175.083 176.600 0.105 0.000 0.933 284 K CA -0.829 55.505 56.287 0.078 0.000 0.820 284 K CB 1.752 34.284 32.500 0.053 0.000 1.330 284 K HN -0.031 nan 8.250 nan 0.000 0.432 285 K N 2.797 123.247 120.400 0.084 0.000 2.436 285 K HA 0.137 4.457 4.320 0.000 0.000 0.282 285 K C -1.082 175.627 176.600 0.183 0.000 1.044 285 K CA -0.162 56.186 56.287 0.101 0.000 1.028 285 K CB 0.636 33.167 32.500 0.051 0.000 0.919 285 K HN 0.324 nan 8.250 nan 0.000 0.474 286 V N 6.534 126.619 119.914 0.285 0.000 2.483 286 V HA 0.220 4.340 4.120 0.000 0.000 0.295 286 V C 0.113 176.331 176.094 0.207 0.000 1.035 286 V CA -0.724 61.694 62.300 0.197 0.000 0.896 286 V CB 1.257 33.131 31.823 0.085 0.000 0.986 286 V HN 0.790 nan 8.190 nan 0.000 0.447 287 F N 4.293 124.231 119.950 -0.020 0.000 2.591 287 F HA 0.058 4.585 4.527 0.000 0.000 0.378 287 F C 1.552 177.209 175.800 -0.238 0.000 1.181 287 F CA -0.200 57.764 58.000 -0.060 0.000 1.340 287 F CB 0.151 39.203 39.000 0.086 0.000 1.749 287 F HN 0.610 nan 8.300 nan 0.000 0.662 288 I N 1.846 122.328 120.570 -0.146 0.000 2.423 288 I HA -0.272 3.898 4.170 0.000 0.000 0.254 288 I C 2.430 178.267 176.117 -0.466 0.000 1.151 288 I CA 1.586 62.742 61.300 -0.240 0.000 1.421 288 I CB -0.493 37.492 38.000 -0.025 0.000 1.079 288 I HN 0.469 nan 8.210 nan 0.000 0.431 289 R N 0.001 120.019 120.500 -0.803 0.000 2.066 289 R HA -0.082 4.258 4.340 0.000 0.000 0.232 289 R C 2.338 177.986 176.300 -1.087 0.000 1.131 289 R CA 1.384 56.646 56.100 -1.398 0.000 0.955 289 R CB -0.823 28.692 30.300 -1.308 0.000 0.851 289 R HN 0.492 nan 8.270 nan 0.000 0.432 290 G N 1.239 109.177 108.800 -1.436 0.000 2.421 290 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 290 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 290 G C 1.490 176.129 174.900 -0.435 0.000 1.171 290 G CA 0.840 45.399 45.100 -0.901 0.000 0.775 290 G HN 0.272 nan 8.290 nan 0.000 0.543 291 I N -0.307 119.950 120.570 -0.521 0.000 2.300 291 I HA -0.237 3.933 4.170 0.000 0.000 0.252 291 I C 2.372 178.381 176.117 -0.179 0.000 1.119 291 I CA 1.244 62.318 61.300 -0.376 0.000 1.384 291 I CB -0.238 37.447 38.000 -0.525 0.000 1.062 291 I HN 0.220 nan 8.210 nan 0.000 0.426 292 F N 1.831 121.574 119.950 -0.345 0.000 2.059 292 F HA -0.146 4.381 4.527 0.000 0.000 0.289 292 F C 2.473 178.146 175.800 -0.210 0.000 1.128 292 F CA 1.600 59.474 58.000 -0.209 0.000 1.181 292 F CB -0.406 38.502 39.000 -0.153 0.000 1.012 292 F HN -0.163 nan 8.300 nan 0.000 0.473 293 E N 0.670 120.717 120.200 -0.255 0.000 2.169 293 E HA -0.306 4.044 4.350 0.000 0.000 0.202 293 E C 2.136 178.527 176.600 -0.348 0.000 1.016 293 E CA 1.822 58.043 56.400 -0.299 0.000 0.817 293 E CB -0.427 29.121 29.700 -0.253 0.000 0.736 293 E HN 0.644 nan 8.360 nan 0.000 0.462 294 E N -0.383 119.607 120.200 -0.350 0.000 2.106 294 E HA -0.163 4.187 4.350 0.000 0.000 0.192 294 E C 1.995 178.176 176.600 -0.698 0.000 0.984 294 E CA 0.669 56.815 56.400 -0.423 0.000 0.806 294 E CB -0.112 29.431 29.700 -0.261 0.000 0.750 294 E HN 0.296 nan 8.360 nan 0.000 0.458 295 L N 0.984 121.897 121.223 -0.516 0.000 2.109 295 L HA -0.119 4.221 4.340 0.000 0.000 0.207 295 L C 2.055 178.737 176.870 -0.313 0.000 1.086 295 L CA 1.100 55.708 54.840 -0.386 0.000 0.760 295 L CB -0.252 41.654 42.059 -0.254 0.000 0.910 295 L HN 0.202 nan 8.230 nan 0.000 0.437 296 I N -2.157 118.161 120.570 -0.421 0.000 2.500 296 I HA -0.187 3.983 4.170 0.000 0.000 0.252 296 I C 2.203 178.264 176.117 -0.093 0.000 1.142 296 I CA 0.601 61.757 61.300 -0.241 0.000 1.451 296 I CB -0.914 36.930 38.000 -0.260 0.000 1.093 296 I HN 0.258 nan 8.210 nan 0.000 0.430 297 W N 1.878 122.963 121.300 -0.358 0.000 2.318 297 W HA -0.267 4.393 4.660 0.000 0.000 0.313 297 W C 2.157 178.552 176.519 -0.207 0.000 1.221 297 W CA 1.663 58.829 57.345 -0.297 0.000 1.266 297 W CB -0.621 28.572 29.460 -0.446 0.000 1.150 297 W HN 0.054 nan 8.180 nan 0.000 0.496 298 F N 0.288 120.032 119.950 -0.343 0.000 2.031 298 F HA -0.186 4.341 4.527 0.000 0.000 0.295 298 F C 2.484 178.066 175.800 -0.362 0.000 1.133 298 F CA 1.554 59.156 58.000 -0.663 0.000 1.188 298 F CB -1.684 36.722 39.000 -0.990 0.000 0.974 298 F HN -0.193 nan 8.300 nan 0.000 0.473 299 I N 0.112 120.755 120.570 0.120 0.000 2.181 299 I HA -0.401 3.769 4.170 0.000 0.000 0.247 299 I C 2.376 178.541 176.117 0.080 0.000 1.081 299 I CA 1.613 63.038 61.300 0.207 0.000 1.340 299 I CB -0.597 37.489 38.000 0.142 0.000 1.036 299 I HN 0.158 nan 8.210 nan 0.000 0.417 300 K N 0.509 120.916 120.400 0.011 0.000 2.211 300 K HA -0.053 4.267 4.320 0.000 0.000 0.203 300 K C 1.418 177.996 176.600 -0.037 0.000 1.050 300 K CA 1.140 57.433 56.287 0.010 0.000 0.945 300 K CB -0.243 32.282 32.500 0.042 0.000 0.732 300 K HN 0.592 nan 8.250 nan 0.000 0.451 301 G N 2.373 111.096 108.800 -0.128 0.000 2.130 301 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 301 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 301 G C -0.465 174.351 174.900 -0.139 0.000 0.999 301 G CA -0.036 44.952 45.100 -0.186 0.000 0.686 301 G HN 0.288 nan 8.290 nan 0.000 0.515 302 D N 0.723 120.953 120.400 -0.284 0.000 2.264 302 D HA 0.518 5.158 4.640 0.000 0.000 0.250 302 D C 1.527 177.456 176.300 -0.619 0.000 1.113 302 D CA 0.739 54.593 54.000 -0.243 0.000 0.871 302 D CB 1.063 41.854 40.800 -0.015 0.000 1.167 302 D HN 0.287 nan 8.370 nan 0.000 0.447 303 T N 0.014 114.474 114.554 -0.156 0.000 3.182 303 T HA 0.160 4.510 4.350 0.000 0.000 0.277 303 T C 0.418 175.246 174.700 0.213 0.000 1.013 303 T CA -0.655 61.370 62.100 -0.125 0.000 0.900 303 T CB -0.504 68.355 68.868 -0.016 0.000 1.098 303 T HN 0.325 nan 8.240 nan 0.000 0.543 304 N N 0.644 119.517 118.700 0.288 0.000 2.437 304 N HA 0.408 5.148 4.740 0.000 0.000 0.243 304 N C 1.533 177.086 175.510 0.073 0.000 1.041 304 N CA -0.381 52.698 53.050 0.049 0.000 0.940 304 N CB 0.566 38.791 38.487 -0.438 0.000 1.133 304 N HN 0.297 nan 8.380 nan 0.000 0.506 305 G N 3.173 112.006 108.800 0.055 0.000 2.535 305 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 305 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 305 G C 1.222 176.049 174.900 -0.123 0.000 1.122 305 G CA 0.381 45.429 45.100 -0.088 0.000 0.769 305 G HN 0.600 nan 8.290 nan 0.000 0.549 306 N N 0.545 119.201 118.700 -0.073 0.000 2.173 306 N HA -0.042 4.698 4.740 0.000 0.000 0.184 306 N C 1.709 177.263 175.510 0.072 0.000 1.025 306 N CA 0.665 53.727 53.050 0.021 0.000 0.852 306 N CB -0.520 38.021 38.487 0.090 0.000 0.998 306 N HN 0.545 nan 8.380 nan 0.000 0.427 307 H N 0.401 119.446 119.070 -0.042 0.000 2.492 307 H HA -0.048 4.508 4.556 0.000 0.000 0.296 307 H C 1.491 176.703 175.328 -0.193 0.000 1.095 307 H CA 0.304 56.315 56.048 -0.062 0.000 1.281 307 H CB 0.364 30.144 29.762 0.029 0.000 1.374 307 H HN 0.101 nan 8.280 nan 0.000 0.545 308 L N 0.069 121.153 121.223 -0.232 0.000 2.221 308 L HA -0.076 4.264 4.340 0.000 0.000 0.202 308 L C 2.390 179.150 176.870 -0.183 0.000 1.074 308 L CA 0.568 55.206 54.840 -0.336 0.000 0.795 308 L CB -0.387 41.317 42.059 -0.592 0.000 0.960 308 L HN 0.340 nan 8.230 nan 0.000 0.458 309 I N 0.593 121.123 120.570 -0.067 0.000 2.127 309 I HA -0.289 3.881 4.170 0.000 0.000 0.241 309 I C 2.399 178.550 176.117 0.055 0.000 1.075 309 I CA 1.403 62.753 61.300 0.083 0.000 1.334 309 I CB -0.677 37.409 38.000 0.144 0.000 1.040 309 I HN 0.355 nan 8.210 nan 0.000 0.405 310 E N 0.844 121.069 120.200 0.042 0.000 2.097 310 E HA -0.239 4.111 4.350 0.000 0.000 0.196 310 E C 1.576 178.170 176.600 -0.009 0.000 1.000 310 E CA 1.267 57.691 56.400 0.040 0.000 0.804 310 E CB -0.115 29.616 29.700 0.051 0.000 0.740 310 E HN 0.473 nan 8.360 nan 0.000 0.454 311 K N 0.513 120.875 120.400 -0.063 0.000 2.546 311 K HA 0.062 4.382 4.320 0.000 0.000 0.198 311 K C -0.107 176.397 176.600 -0.159 0.000 1.028 311 K CA 0.096 56.327 56.287 -0.093 0.000 1.150 311 K CB 0.193 32.626 32.500 -0.112 0.000 0.876 311 K HN -0.003 nan 8.250 nan 0.000 0.508 312 K N -0.020 120.252 120.400 -0.213 0.000 3.129 312 K HA -0.153 4.167 4.320 0.000 0.000 0.273 312 K C -0.949 175.185 176.600 -0.777 0.000 1.123 312 K CA 0.276 56.291 56.287 -0.453 0.000 0.800 312 K CB -1.464 30.935 32.500 -0.169 0.000 1.238 312 K HN -0.006 nan 8.250 nan 0.000 0.492 313 V N 1.629 121.162 119.914 -0.635 0.000 2.357 313 V HA 0.231 4.351 4.120 0.000 0.000 0.284 313 V C -0.135 175.730 176.094 -0.383 0.000 1.018 313 V CA -0.398 61.670 62.300 -0.387 0.000 0.841 313 V CB 0.814 32.488 31.823 -0.248 0.000 0.991 313 V HN 0.171 nan 8.190 nan 0.000 0.437 314 Y N 4.573 124.924 120.300 0.085 0.000 2.720 314 Y HA 0.330 4.880 4.550 0.000 0.000 0.268 314 Y C 1.512 177.412 175.900 0.001 0.000 1.142 314 Y CA -0.768 57.344 58.100 0.021 0.000 1.193 314 Y CB -0.456 38.002 38.460 -0.004 0.000 1.176 314 Y HN 0.666 nan 8.280 nan 0.000 0.542 315 I N -3.618 117.025 120.570 0.121 0.000 2.202 315 I HA -0.131 4.039 4.170 0.000 0.000 0.242 315 I C 0.743 176.805 176.117 -0.093 0.000 1.091 315 I CA 1.455 62.746 61.300 -0.015 0.000 1.368 315 I CB -0.183 37.795 38.000 -0.035 0.000 1.058 315 I HN 0.089 nan 8.210 nan 0.000 0.410 316 W N 1.775 123.032 121.300 -0.071 0.000 2.708 316 W HA 0.357 5.017 4.660 -0.000 0.000 0.440 316 W C 2.060 178.552 176.519 -0.045 0.000 0.688 316 W CA -0.171 57.143 57.345 -0.052 0.000 2.213 316 W CB 0.190 29.611 29.460 -0.065 0.000 1.209 316 W HN 0.052 nan 8.180 nan 0.000 0.783 317 S N -0.571 115.183 115.700 0.089 0.000 2.444 317 S HA 0.062 4.532 4.470 0.000 0.000 0.223 317 S C 2.091 176.692 174.600 0.002 0.000 1.054 317 S CA 1.304 59.543 58.200 0.065 0.000 0.947 317 S CB -0.348 62.887 63.200 0.059 0.000 0.850 317 S HN 0.373 nan 8.310 nan 0.000 0.527 318 G N 1.178 109.930 108.800 -0.079 0.000 2.394 318 G HA2 -0.117 3.843 3.960 0.000 0.000 0.215 318 G HA3 -0.117 3.843 3.960 0.000 0.000 0.215 318 G C 1.011 175.756 174.900 -0.259 0.000 1.165 318 G CA 0.392 45.411 45.100 -0.135 0.000 0.784 318 G HN 0.594 nan 8.290 nan 0.000 0.535 319 N N 0.580 119.058 118.700 -0.371 0.000 2.551 319 N HA 0.145 4.885 4.740 0.000 0.000 0.199 319 N C 1.605 177.076 175.510 -0.065 0.000 1.277 319 N CA 0.190 52.861 53.050 -0.632 0.000 0.870 319 N CB 0.165 38.360 38.487 -0.485 0.000 1.028 319 N HN 0.355 nan 8.380 nan 0.000 0.452 320 G N -0.548 108.302 108.800 0.084 0.000 2.649 320 G HA2 -0.040 3.920 3.960 0.000 0.000 0.199 320 G HA3 -0.040 3.920 3.960 0.000 0.000 0.199 320 G C 0.342 175.355 174.900 0.189 0.000 1.085 320 G CA -0.247 44.980 45.100 0.212 0.000 0.804 320 G HN 0.304 nan 8.290 nan 0.000 0.671 321 S N 0.693 116.481 115.700 0.146 0.000 2.569 321 S HA 0.139 4.609 4.470 0.000 0.000 0.274 321 S C 1.324 176.003 174.600 0.131 0.000 1.353 321 S CA 0.413 58.681 58.200 0.113 0.000 1.023 321 S CB 1.837 65.085 63.200 0.080 0.000 0.876 321 S HN 0.161 nan 8.310 nan 0.000 0.540 322 K N 1.516 121.965 120.400 0.081 0.000 2.044 322 K HA -0.195 4.125 4.320 0.000 0.000 0.210 322 K C 1.761 178.396 176.600 0.060 0.000 1.049 322 K CA 2.249 58.572 56.287 0.059 0.000 0.927 322 K CB -0.722 31.802 32.500 0.039 0.000 0.713 322 K HN 0.763 nan 8.250 nan 0.000 0.443 323 E N -0.962 119.280 120.200 0.069 0.000 2.118 323 E HA -0.196 4.154 4.350 0.000 0.000 0.195 323 E C 1.868 178.518 176.600 0.084 0.000 0.992 323 E CA 1.578 58.017 56.400 0.064 0.000 0.804 323 E CB -0.481 29.257 29.700 0.064 0.000 0.741 323 E HN 0.496 nan 8.360 nan 0.000 0.458 324 Y N 0.402 120.711 120.300 0.015 0.000 2.206 324 Y HA -0.088 4.462 4.550 0.000 0.000 0.292 324 Y C 1.775 177.689 175.900 0.024 0.000 1.123 324 Y CA 0.924 59.035 58.100 0.018 0.000 1.142 324 Y CB -0.284 38.187 38.460 0.019 0.000 1.006 324 Y HN -0.024 nan 8.280 nan 0.000 0.518 325 L N 0.875 122.083 121.223 -0.025 0.000 2.127 325 L HA -0.198 4.142 4.340 0.000 0.000 0.211 325 L C 2.381 179.174 176.870 -0.128 0.000 1.089 325 L CA 2.004 56.781 54.840 -0.104 0.000 0.757 325 L CB -1.083 40.987 42.059 0.018 0.000 0.899 325 L HN 0.294 nan 8.230 nan 0.000 0.434 326 E N -0.426 119.729 120.200 -0.074 0.000 2.015 326 E HA -0.234 4.116 4.350 0.000 0.000 0.191 326 E C 2.420 178.966 176.600 -0.089 0.000 0.991 326 E CA 1.180 57.550 56.400 -0.050 0.000 0.802 326 E CB -0.135 29.555 29.700 -0.017 0.000 0.759 326 E HN 0.240 nan 8.360 nan 0.000 0.447 327 R N 0.597 121.026 120.500 -0.119 0.000 2.113 327 R HA -0.173 4.167 4.340 0.000 0.000 0.244 327 R C 2.163 178.360 176.300 -0.172 0.000 1.142 327 R CA 2.142 58.166 56.100 -0.127 0.000 0.953 327 R CB -0.698 29.535 30.300 -0.112 0.000 0.860 327 R HN 0.475 nan 8.270 nan 0.000 0.438 328 I N -2.728 117.659 120.570 -0.304 0.000 3.680 328 I HA 0.323 4.493 4.170 0.000 0.000 0.306 328 I C 0.755 176.791 176.117 -0.136 0.000 1.260 328 I CA 0.601 61.752 61.300 -0.248 0.000 1.201 328 I CB 0.083 37.855 38.000 -0.380 0.000 1.009 328 I HN 0.389 nan 8.210 nan 0.000 0.467 329 G N 2.021 110.764 108.800 -0.096 0.000 2.143 329 G HA2 -0.257 3.703 3.960 0.000 0.000 0.249 329 G HA3 -0.257 3.703 3.960 0.000 0.000 0.249 329 G C 0.371 175.280 174.900 0.015 0.000 0.981 329 G CA 0.332 45.408 45.100 -0.040 0.000 0.665 329 G HN 0.483 nan 8.290 nan 0.000 0.528 330 L N 0.651 121.882 121.223 0.014 0.000 2.769 330 L HA 0.319 4.659 4.340 0.000 0.000 0.240 330 L C 2.397 179.321 176.870 0.090 0.000 1.163 330 L CA 0.412 55.323 54.840 0.117 0.000 0.962 330 L CB 0.201 42.277 42.059 0.029 0.000 1.258 330 L HN 0.240 nan 8.230 nan 0.000 0.513 331 G N -0.022 108.816 108.800 0.064 0.000 2.601 331 G HA2 -0.266 3.694 3.960 0.000 0.000 0.214 331 G HA3 -0.266 3.694 3.960 0.000 0.000 0.214 331 G C 1.315 176.251 174.900 0.059 0.000 1.132 331 G CA 0.614 45.736 45.100 0.037 0.000 0.761 331 G HN 0.643 nan 8.290 nan 0.000 0.550 332 H N -0.802 118.268 119.070 -0.001 0.000 2.553 332 H HA 0.277 4.833 4.556 0.000 0.000 0.265 332 H C 1.279 176.620 175.328 0.022 0.000 0.964 332 H CA -0.201 55.852 56.048 0.009 0.000 1.156 332 H CB 0.181 29.947 29.762 0.005 0.000 1.411 332 H HN 0.157 nan 8.280 nan 0.000 0.558 333 R N 1.649 121.817 120.500 -0.553 0.000 2.580 333 R HA 0.139 4.479 4.340 0.000 0.000 0.267 333 R C 0.244 176.451 176.300 -0.155 0.000 1.125 333 R CA -0.362 55.477 56.100 -0.434 0.000 1.188 333 R CB 0.655 30.743 30.300 -0.354 0.000 1.155 333 R HN 0.434 nan 8.270 nan 0.000 0.586 334 E N -0.042 120.103 120.200 -0.092 0.000 2.385 334 E HA -0.020 4.330 4.350 0.000 0.000 0.254 334 E C 0.432 177.028 176.600 -0.006 0.000 1.228 334 E CA -0.299 56.086 56.400 -0.025 0.000 0.956 334 E CB 0.770 30.463 29.700 -0.011 0.000 1.116 334 E HN 0.581 nan 8.360 nan 0.000 0.507 335 E N 1.175 121.387 120.200 0.020 0.000 2.072 335 E HA -0.291 4.059 4.350 0.000 0.000 0.218 335 E C 0.718 177.345 176.600 0.045 0.000 1.051 335 E CA 2.740 59.161 56.400 0.035 0.000 0.880 335 E CB -0.184 29.543 29.700 0.044 0.000 0.783 335 E HN 0.569 nan 8.360 nan 0.000 0.473 336 N N -0.414 118.311 118.700 0.041 0.000 2.159 336 N HA 0.052 4.792 4.740 0.000 0.000 0.217 336 N C -1.072 174.476 175.510 0.064 0.000 1.223 336 N CA 0.140 53.229 53.050 0.064 0.000 0.896 336 N CB 0.511 39.031 38.487 0.056 0.000 1.064 336 N HN 0.078 nan 8.380 nan 0.000 0.518 337 D N 1.388 121.800 120.400 0.021 0.000 2.660 337 D HA -0.087 4.553 4.640 0.000 0.000 0.253 337 D C 0.930 177.262 176.300 0.053 0.000 1.256 337 D CA 0.562 54.578 54.000 0.027 0.000 0.914 337 D CB 0.449 41.242 40.800 -0.011 0.000 1.137 337 D HN 0.284 nan 8.370 nan 0.000 0.542 338 L N 2.959 124.225 121.223 0.071 0.000 2.200 338 L HA 0.262 4.602 4.340 0.000 0.000 0.200 338 L C 1.650 178.469 176.870 -0.085 0.000 1.072 338 L CA 0.627 55.513 54.840 0.076 0.000 0.787 338 L CB -0.427 41.724 42.059 0.155 0.000 0.957 338 L HN 0.656 nan 8.230 nan 0.000 0.459 339 G N -0.911 107.735 108.800 -0.255 0.000 2.316 339 G HA2 -0.099 3.861 3.960 0.000 0.000 0.349 339 G HA3 -0.099 3.861 3.960 0.000 0.000 0.349 339 G C -2.646 171.614 174.900 -1.066 0.000 1.274 339 G CA -0.810 43.824 45.100 -0.777 0.000 1.018 339 G HN -0.166 nan 8.290 nan 0.000 0.486 340 P HA 0.160 nan 4.420 nan 0.000 0.299 340 P C 1.274 178.250 177.300 -0.539 0.000 1.515 340 P CA 0.242 62.681 63.100 -1.101 0.000 0.770 340 P CB -0.883 30.205 31.700 -1.020 0.000 1.614 341 I N -4.269 116.014 120.570 -0.478 0.000 3.176 341 I HA -0.006 4.164 4.170 0.000 0.000 0.204 341 I C 0.659 176.508 176.117 -0.447 0.000 1.334 341 I CA -0.532 60.502 61.300 -0.443 0.000 0.825 341 I CB -0.372 37.421 38.000 -0.345 0.000 1.694 341 I HN -0.174 nan 8.210 nan 0.000 0.970 342 Y N 0.660 120.663 120.300 -0.495 0.000 2.641 342 Y HA 0.272 4.822 4.550 0.000 0.000 0.351 342 Y C 1.714 177.104 175.900 -0.849 0.000 1.269 342 Y CA 0.906 58.516 58.100 -0.817 0.000 1.485 342 Y CB -0.503 37.078 38.460 -1.465 0.000 1.364 342 Y HN 0.919 nan 8.280 nan 0.000 0.651 343 G N 1.093 109.350 108.800 -0.906 0.000 4.655 343 G HA2 -0.422 3.538 3.960 0.000 0.000 0.220 343 G HA3 -0.422 3.538 3.960 0.000 0.000 0.220 343 G C 1.041 175.831 174.900 -0.183 0.000 1.403 343 G CA 0.681 45.479 45.100 -0.503 0.000 0.931 343 G HN 0.681 nan 8.290 nan 0.000 0.654 344 F N 2.042 121.823 119.950 -0.280 0.000 2.126 344 F HA -0.040 4.487 4.527 0.000 0.000 0.299 344 F C 2.891 178.667 175.800 -0.041 0.000 1.096 344 F CA 2.862 60.783 58.000 -0.132 0.000 1.255 344 F CB -0.108 38.793 39.000 -0.164 0.000 0.997 344 F HN 0.271 nan 8.300 nan 0.000 0.479 345 Q N -0.963 118.982 119.800 0.242 0.000 2.230 345 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 345 Q C 2.008 178.257 176.000 0.415 0.000 0.963 345 Q CA 1.162 57.174 55.803 0.348 0.000 0.866 345 Q CB -0.718 28.202 28.738 0.302 0.000 0.931 345 Q HN 0.538 nan 8.270 nan 0.000 0.452 346 W N 1.118 122.412 121.300 -0.010 0.000 2.407 346 W HA -0.047 4.613 4.660 0.000 0.000 0.305 346 W C 2.119 178.568 176.519 -0.116 0.000 1.196 346 W CA 0.657 57.980 57.345 -0.037 0.000 1.311 346 W CB -0.210 29.221 29.460 -0.048 0.000 1.135 346 W HN 0.118 nan 8.180 nan 0.000 0.514 347 R N -1.189 119.280 120.500 -0.051 0.000 2.146 347 R HA 0.058 4.398 4.340 0.000 0.000 0.206 347 R C 0.032 176.039 176.300 -0.489 0.000 1.049 347 R CA 0.876 56.779 56.100 -0.328 0.000 1.029 347 R CB -1.067 28.902 30.300 -0.552 0.000 0.949 347 R HN 0.219 nan 8.270 nan 0.000 0.471 348 H N -0.041 118.881 119.070 -0.246 0.000 2.632 348 H HA 0.199 4.755 4.556 0.000 0.000 0.258 348 H C -1.014 174.231 175.328 -0.139 0.000 1.278 348 H CA -1.044 54.807 56.048 -0.329 0.000 1.352 348 H CB -0.224 29.063 29.762 -0.792 0.000 1.418 348 H HN -0.013 nan 8.280 nan 0.000 0.513 349 Y N 3.613 123.934 120.300 0.034 0.000 2.402 349 Y HA 0.017 4.567 4.550 0.000 0.000 0.333 349 Y C 0.874 176.852 175.900 0.131 0.000 1.076 349 Y CA 0.296 58.460 58.100 0.106 0.000 1.299 349 Y CB 0.317 38.827 38.460 0.083 0.000 1.197 349 Y HN 0.642 nan 8.280 nan 0.000 0.517 350 N N 2.790 121.294 118.700 -0.326 0.000 2.815 350 N HA -0.151 4.589 4.740 0.000 0.000 0.249 350 N C -0.353 175.186 175.510 0.048 0.000 1.114 350 N CA 0.952 53.889 53.050 -0.189 0.000 0.717 350 N CB -1.026 37.385 38.487 -0.127 0.000 1.074 350 N HN 0.896 nan 8.380 nan 0.000 0.555 351 G N 0.370 109.304 108.800 0.224 0.000 2.372 351 G HA2 0.279 4.239 3.960 0.000 0.000 0.283 351 G HA3 0.279 4.239 3.960 0.000 0.000 0.283 351 G C 0.162 175.217 174.900 0.258 0.000 1.177 351 G CA -0.368 44.916 45.100 0.306 0.000 0.842 351 G HN 0.311 nan 8.290 nan 0.000 0.503 352 E N 2.014 122.327 120.200 0.188 0.000 1.943 352 E HA -0.075 4.275 4.350 0.000 0.000 0.254 352 E C -0.563 176.169 176.600 0.221 0.000 1.239 352 E CA -0.255 56.236 56.400 0.151 0.000 1.027 352 E CB -0.223 29.547 29.700 0.118 0.000 1.087 352 E HN 0.471 nan 8.360 nan 0.000 0.437 353 Y N 3.715 123.973 120.300 -0.071 0.000 2.721 353 Y HA -0.105 4.445 4.550 0.000 0.000 0.329 353 Y C 0.580 176.499 175.900 0.032 0.000 1.211 353 Y CA 0.878 58.826 58.100 -0.253 0.000 1.512 353 Y CB 0.565 38.584 38.460 -0.735 0.000 1.249 353 Y HN 0.349 nan 8.280 nan 0.000 0.549 354 K N 2.353 122.665 120.400 -0.147 0.000 2.467 354 K HA 0.259 4.579 4.320 0.000 0.000 0.231 354 K C 0.033 176.468 176.600 -0.275 0.000 1.065 354 K CA 0.718 56.961 56.287 -0.074 0.000 1.004 354 K CB 0.004 32.494 32.500 -0.017 0.000 1.309 354 K HN 0.657 nan 8.250 nan 0.000 0.462 355 T N -1.676 112.693 114.554 -0.308 0.000 2.838 355 T HA 0.276 4.626 4.350 0.000 0.000 0.292 355 T C 0.564 175.135 174.700 -0.215 0.000 1.113 355 T CA -0.887 61.063 62.100 -0.249 0.000 1.008 355 T CB 1.191 70.027 68.868 -0.054 0.000 1.259 355 T HN 0.335 nan 8.240 nan 0.000 0.520 356 M N -0.439 119.114 119.600 -0.079 0.000 2.740 356 M HA 0.256 4.736 4.480 0.000 0.000 0.230 356 M C 0.592 176.880 176.300 -0.021 0.000 1.100 356 M CA 0.933 56.234 55.300 0.002 0.000 1.047 356 M CB -0.925 31.652 32.600 -0.038 0.000 1.652 356 M HN 0.723 nan 8.290 nan 0.000 0.528 357 H N -0.522 118.597 119.070 0.082 0.000 2.750 357 H HA 0.279 4.835 4.556 0.000 0.000 0.263 357 H C -0.210 175.122 175.328 0.006 0.000 0.964 357 H CA -0.450 55.631 56.048 0.055 0.000 1.205 357 H CB 0.580 30.356 29.762 0.023 0.000 1.454 357 H HN 0.444 nan 8.280 nan 0.000 0.503 358 D N -0.375 120.038 120.400 0.022 0.000 2.423 358 D HA -0.034 4.606 4.640 0.000 0.000 0.255 358 D C 0.841 176.958 176.300 -0.305 0.000 1.174 358 D CA -0.232 53.606 54.000 -0.271 0.000 1.008 358 D CB 0.892 41.242 40.800 -0.750 0.000 1.101 358 D HN 0.058 nan 8.370 nan 0.000 0.516 359 D N -0.372 119.811 120.400 -0.362 0.000 2.355 359 D HA -0.099 4.541 4.640 0.000 0.000 0.218 359 D C -0.134 176.079 176.300 -0.144 0.000 1.004 359 D CA 0.027 53.923 54.000 -0.173 0.000 0.880 359 D CB -0.011 40.712 40.800 -0.129 0.000 0.911 359 D HN 0.382 nan 8.370 nan 0.000 0.528 360 Y N 1.290 121.518 120.300 -0.120 0.000 3.075 360 Y HA -0.218 4.332 4.550 0.000 0.000 0.240 360 Y C 0.681 176.382 175.900 -0.330 0.000 1.018 360 Y CA 0.553 58.460 58.100 -0.322 0.000 0.781 360 Y CB -1.496 36.651 38.460 -0.521 0.000 1.070 360 Y HN -0.226 nan 8.280 nan 0.000 0.373 361 T N 0.449 114.957 114.554 -0.077 0.000 2.840 361 T HA 0.520 4.870 4.350 0.000 0.000 0.287 361 T C 0.792 175.495 174.700 0.004 0.000 0.991 361 T CA 0.021 62.124 62.100 0.005 0.000 0.964 361 T CB 1.075 69.957 68.868 0.024 0.000 0.954 361 T HN 1.127 nan 8.240 nan 0.000 0.438 362 G N 2.935 111.763 108.800 0.047 0.000 2.205 362 G HA2 -0.201 3.759 3.960 0.000 0.000 0.261 362 G HA3 -0.201 3.759 3.960 0.000 0.000 0.261 362 G C 0.290 175.216 174.900 0.043 0.000 0.980 362 G CA 0.211 45.339 45.100 0.047 0.000 0.632 362 G HN 1.239 nan 8.290 nan 0.000 0.533 363 V N 0.879 120.800 119.914 0.012 0.000 2.509 363 V HA 0.742 4.862 4.120 0.000 0.000 0.284 363 V C 1.049 177.177 176.094 0.057 0.000 1.047 363 V CA 1.513 63.827 62.300 0.024 0.000 0.952 363 V CB 0.968 32.807 31.823 0.027 0.000 0.988 363 V HN 2.388 nan 8.190 nan 0.000 0.469 364 G N 4.406 113.260 108.800 0.089 0.000 2.760 364 G HA2 -0.110 3.850 3.960 0.000 0.000 0.246 364 G HA3 -0.110 3.850 3.960 0.000 0.000 0.246 364 G C -0.737 174.244 174.900 0.134 0.000 1.359 364 G CA -0.385 44.788 45.100 0.121 0.000 0.861 364 G HN 1.466 nan 8.290 nan 0.000 0.541 365 V N 0.954 120.968 119.914 0.167 0.000 2.370 365 V HA 0.454 4.574 4.120 0.000 0.000 0.279 365 V C 0.032 176.195 176.094 0.115 0.000 1.029 365 V CA -0.017 62.370 62.300 0.146 0.000 0.870 365 V CB 1.663 33.594 31.823 0.180 0.000 0.984 365 V HN 0.766 nan 8.190 nan 0.000 0.451 366 D N 4.067 124.508 120.400 0.070 0.000 2.494 366 D HA 0.193 4.833 4.640 0.000 0.000 0.217 366 D C 1.136 177.445 176.300 0.015 0.000 1.153 366 D CA 0.089 54.105 54.000 0.025 0.000 0.954 366 D CB 0.908 41.721 40.800 0.022 0.000 1.034 366 D HN 0.596 nan 8.370 nan 0.000 0.518 367 Q N 1.532 121.336 119.800 0.007 0.000 1.975 367 Q HA -0.184 4.156 4.340 0.000 0.000 0.205 367 Q C 1.747 177.723 176.000 -0.041 0.000 0.990 367 Q CA 0.873 56.658 55.803 -0.031 0.000 0.845 367 Q CB -0.063 28.626 28.738 -0.081 0.000 0.913 367 Q HN 0.406 nan 8.270 nan 0.000 0.420 368 L N 1.065 122.253 121.223 -0.059 0.000 2.034 368 L HA -0.294 4.046 4.340 0.000 0.000 0.217 368 L C 2.197 179.048 176.870 -0.031 0.000 1.077 368 L CA 2.389 57.188 54.840 -0.069 0.000 0.769 368 L CB -1.141 40.910 42.059 -0.013 0.000 0.890 368 L HN 0.236 nan 8.230 nan 0.000 0.435 369 A N -0.774 122.040 122.820 -0.009 0.000 1.841 369 A HA -0.261 4.059 4.320 0.000 0.000 0.216 369 A C 2.299 179.887 177.584 0.006 0.000 1.199 369 A CA 2.198 54.236 52.037 0.002 0.000 0.621 369 A CB -0.618 18.389 19.000 0.011 0.000 0.835 369 A HN 0.515 nan 8.150 nan 0.000 0.445 370 K N -0.440 119.968 120.400 0.012 0.000 2.063 370 K HA -0.128 4.192 4.320 0.000 0.000 0.208 370 K C 2.014 178.636 176.600 0.036 0.000 1.048 370 K CA 1.253 57.554 56.287 0.024 0.000 0.928 370 K CB -0.561 31.953 32.500 0.024 0.000 0.713 370 K HN 0.485 nan 8.250 nan 0.000 0.442 371 L N 1.677 122.915 121.223 0.025 0.000 2.021 371 L HA -0.252 4.088 4.340 0.000 0.000 0.215 371 L C 2.162 179.046 176.870 0.023 0.000 1.074 371 L CA 1.822 56.690 54.840 0.047 0.000 0.760 371 L CB -0.442 41.623 42.059 0.010 0.000 0.889 371 L HN 0.232 nan 8.230 nan 0.000 0.433 372 I N -0.402 120.163 120.570 -0.009 0.000 2.202 372 I HA -0.256 3.914 4.170 0.000 0.000 0.242 372 I C 2.562 178.689 176.117 0.016 0.000 1.091 372 I CA 0.910 62.201 61.300 -0.015 0.000 1.368 372 I CB -0.387 37.601 38.000 -0.020 0.000 1.058 372 I HN 0.253 nan 8.210 nan 0.000 0.410 373 E N 0.727 120.942 120.200 0.026 0.000 2.058 373 E HA -0.177 4.173 4.350 0.000 0.000 0.194 373 E C 2.229 178.867 176.600 0.064 0.000 0.997 373 E CA 1.891 58.313 56.400 0.036 0.000 0.801 373 E CB -0.759 28.960 29.700 0.032 0.000 0.746 373 E HN 0.473 nan 8.360 nan 0.000 0.450 374 T N 2.403 117.012 114.554 0.092 0.000 2.708 374 T HA -0.105 4.245 4.350 0.000 0.000 0.266 374 T C 2.159 176.983 174.700 0.206 0.000 1.037 374 T CA 0.788 62.986 62.100 0.163 0.000 1.146 374 T CB -0.403 68.595 68.868 0.217 0.000 0.865 374 T HN 0.077 nan 8.240 nan 0.000 0.435 375 L N 1.131 122.399 121.223 0.075 0.000 2.051 375 L HA -0.225 4.115 4.340 0.000 0.000 0.214 375 L C 2.675 179.592 176.870 0.078 0.000 1.076 375 L CA 1.750 56.514 54.840 -0.128 0.000 0.758 375 L CB -0.382 41.592 42.059 -0.142 0.000 0.890 375 L HN 0.493 nan 8.230 nan 0.000 0.433 376 K N -2.067 118.406 120.400 0.122 0.000 2.308 376 K HA 0.021 4.341 4.320 0.000 0.000 0.197 376 K C 1.511 178.174 176.600 0.105 0.000 1.049 376 K CA 0.719 57.092 56.287 0.142 0.000 0.991 376 K CB -0.092 32.427 32.500 0.031 0.000 0.836 376 K HN 0.143 nan 8.250 nan 0.000 0.500 377 N N 0.757 119.509 118.700 0.087 0.000 2.251 377 N HA -0.055 4.685 4.740 0.000 0.000 0.181 377 N C -0.317 175.244 175.510 0.084 0.000 1.019 377 N CA 0.749 53.842 53.050 0.070 0.000 0.862 377 N CB 0.119 38.639 38.487 0.056 0.000 0.992 377 N HN 0.086 nan 8.380 nan 0.000 0.429 378 N N -0.697 118.074 118.700 0.118 0.000 2.491 378 N HA 0.302 5.042 4.740 0.000 0.000 0.274 378 N C -2.350 173.281 175.510 0.201 0.000 1.023 378 N CA -1.890 51.235 53.050 0.125 0.000 0.902 378 N CB 2.098 40.639 38.487 0.089 0.000 1.267 378 N HN -0.152 nan 8.380 nan 0.000 0.503 379 P HA 0.076 nan 4.420 nan 0.000 0.218 379 P C 0.771 178.151 177.300 0.134 0.000 1.151 379 P CA 0.671 63.828 63.100 0.094 0.000 0.850 379 P CB 0.504 32.210 31.700 0.010 0.000 0.801 380 K N -0.005 120.434 120.400 0.065 0.000 2.442 380 K HA -0.039 4.281 4.320 0.000 0.000 0.198 380 K C 0.390 177.018 176.600 0.048 0.000 1.042 380 K CA 0.458 56.768 56.287 0.038 0.000 0.958 380 K CB -1.144 31.370 32.500 0.023 0.000 0.766 380 K HN 0.223 nan 8.250 nan 0.000 0.474 381 D N 0.933 121.348 120.400 0.026 0.000 2.443 381 D HA -0.081 4.559 4.640 0.000 0.000 0.234 381 D C 0.312 176.471 176.300 -0.235 0.000 1.172 381 D CA 0.514 54.427 54.000 -0.145 0.000 0.878 381 D CB 0.610 41.249 40.800 -0.269 0.000 1.204 381 D HN -0.066 nan 8.370 nan 0.000 0.453 382 R N 1.918 122.310 120.500 -0.180 0.000 2.633 382 R HA 0.228 4.568 4.340 0.000 0.000 0.348 382 R C 0.304 176.519 176.300 -0.142 0.000 1.100 382 R CA -0.139 55.900 56.100 -0.101 0.000 1.068 382 R CB 0.504 30.791 30.300 -0.022 0.000 1.351 382 R HN 0.138 nan 8.270 nan 0.000 0.575 383 R N -0.153 120.180 120.500 -0.278 0.000 2.662 383 R HA 0.151 4.491 4.340 0.000 0.000 0.396 383 R C -0.478 175.743 176.300 -0.132 0.000 1.096 383 R CA -0.136 55.862 56.100 -0.169 0.000 1.081 383 R CB 0.284 30.509 30.300 -0.126 0.000 1.382 383 R HN 0.159 nan 8.270 nan 0.000 0.580 384 H N 1.012 120.110 119.070 0.047 0.000 3.563 384 H HA 0.106 4.662 4.556 0.000 0.000 0.219 384 H C 0.106 175.459 175.328 0.043 0.000 1.771 384 H CA 0.272 56.370 56.048 0.083 0.000 1.458 384 H CB -0.142 29.708 29.762 0.147 0.000 1.796 384 H HN 0.016 nan 8.280 nan 0.000 0.652 385 I N 2.071 122.686 120.570 0.076 0.000 2.525 385 I HA 0.236 4.406 4.170 0.000 0.000 0.301 385 I C 0.206 176.302 176.117 -0.035 0.000 0.992 385 I CA -0.986 60.303 61.300 -0.019 0.000 1.162 385 I CB 2.165 40.138 38.000 -0.045 0.000 1.332 385 I HN 0.166 nan 8.210 nan 0.000 0.458 386 L N 3.786 124.955 121.223 -0.090 0.000 2.436 386 L HA 0.657 4.997 4.340 0.000 0.000 0.268 386 L C -0.559 176.260 176.870 -0.085 0.000 0.974 386 L CA 0.199 54.959 54.840 -0.132 0.000 0.826 386 L CB 2.067 44.014 42.059 -0.186 0.000 1.291 386 L HN 0.717 nan 8.230 nan 0.000 0.406 387 T N 2.636 117.144 114.554 -0.077 0.000 2.906 387 T HA 0.790 5.140 4.350 0.000 0.000 0.295 387 T C -0.064 174.766 174.700 0.217 0.000 1.061 387 T CA 0.261 62.398 62.100 0.062 0.000 1.000 387 T CB 1.812 70.683 68.868 0.005 0.000 1.103 387 T HN 0.782 nan 8.240 nan 0.000 0.486 388 A N 2.327 125.346 122.820 0.332 0.000 2.551 388 A HA 0.313 4.633 4.320 0.000 0.000 0.252 388 A C -0.040 177.700 177.584 0.259 0.000 1.199 388 A CA -0.490 51.738 52.037 0.319 0.000 0.972 388 A CB 0.313 19.485 19.000 0.287 0.000 1.153 388 A HN 0.732 nan 8.150 nan 0.000 0.559 389 W N 2.149 123.545 121.300 0.159 0.000 2.283 389 W HA 0.458 5.118 4.660 0.000 0.000 0.317 389 W C -1.161 175.475 176.519 0.196 0.000 1.042 389 W CA -0.477 56.944 57.345 0.126 0.000 1.348 389 W CB 0.790 30.319 29.460 0.115 0.000 1.216 389 W HN 0.257 nan 8.180 nan 0.000 0.404 390 N N 7.729 126.338 118.700 -0.151 0.000 2.617 390 N HA 0.204 4.944 4.740 0.000 0.000 0.263 390 N C -2.105 173.230 175.510 -0.292 0.000 1.074 390 N CA -1.605 51.394 53.050 -0.085 0.000 0.841 390 N CB 1.867 40.225 38.487 -0.216 0.000 1.221 390 N HN 0.047 nan 8.380 nan 0.000 0.529 391 P HA -0.093 nan 4.420 nan 0.000 0.219 391 P C 0.887 178.103 177.300 -0.141 0.000 1.144 391 P CA 1.185 64.198 63.100 -0.146 0.000 0.806 391 P CB 0.461 32.187 31.700 0.044 0.000 0.771 392 S N -1.371 114.246 115.700 -0.140 0.000 2.436 392 S HA 0.025 4.495 4.470 0.000 0.000 0.228 392 S C 1.837 176.339 174.600 -0.164 0.000 1.014 392 S CA 1.156 59.280 58.200 -0.127 0.000 0.950 392 S CB -0.357 62.774 63.200 -0.116 0.000 0.784 392 S HN 0.197 nan 8.310 nan 0.000 0.504 393 A N 0.314 122.996 122.820 -0.230 0.000 2.288 393 A HA 0.392 4.712 4.320 0.000 0.000 0.216 393 A C 1.603 179.018 177.584 -0.282 0.000 1.199 393 A CA -0.070 51.815 52.037 -0.254 0.000 0.891 393 A CB -0.258 18.561 19.000 -0.301 0.000 0.923 393 A HN 0.318 nan 8.150 nan 0.000 0.500 394 L N 1.235 122.261 121.223 -0.329 0.000 2.103 394 L HA -0.297 4.043 4.340 0.000 0.000 0.215 394 L C 2.790 179.530 176.870 -0.216 0.000 1.080 394 L CA 2.333 56.970 54.840 -0.337 0.000 0.764 394 L CB -0.805 41.008 42.059 -0.409 0.000 0.890 394 L HN 0.530 nan 8.230 nan 0.000 0.435 395 S N -1.578 114.021 115.700 -0.168 0.000 2.442 395 S HA -0.232 4.238 4.470 0.000 0.000 0.236 395 S C 1.760 176.297 174.600 -0.105 0.000 1.007 395 S CA 1.156 59.287 58.200 -0.114 0.000 0.965 395 S CB -0.392 62.752 63.200 -0.093 0.000 0.773 395 S HN 0.623 nan 8.310 nan 0.000 0.504 396 Q N -0.033 119.681 119.800 -0.143 0.000 2.378 396 Q HA 0.345 4.685 4.340 0.000 0.000 0.216 396 Q C 0.103 175.996 176.000 -0.180 0.000 0.892 396 Q CA -0.055 55.669 55.803 -0.131 0.000 0.931 396 Q CB 0.033 28.675 28.738 -0.160 0.000 1.086 396 Q HN 0.575 nan 8.270 nan 0.000 0.528 397 M N 0.096 119.570 119.600 -0.211 0.000 2.238 397 M HA 0.146 4.626 4.480 0.000 0.000 0.347 397 M C 1.052 177.324 176.300 -0.047 0.000 1.173 397 M CA -0.168 55.016 55.300 -0.193 0.000 1.147 397 M CB 0.857 33.319 32.600 -0.231 0.000 1.547 397 M HN 0.092 nan 8.290 nan 0.000 0.455 398 A N 3.223 126.071 122.820 0.047 0.000 2.015 398 A HA 0.131 4.451 4.320 0.000 0.000 0.219 398 A C 0.501 178.254 177.584 0.283 0.000 1.163 398 A CA 1.278 53.447 52.037 0.219 0.000 0.646 398 A CB 0.076 19.271 19.000 0.325 0.000 0.806 398 A HN 0.648 nan 8.150 nan 0.000 0.448 399 L N -1.810 119.545 121.223 0.219 0.000 2.545 399 L HA 0.479 4.819 4.340 0.000 0.000 0.258 399 L C -2.929 173.997 176.870 0.093 0.000 0.942 399 L CA -1.639 53.318 54.840 0.196 0.000 0.855 399 L CB 2.121 44.336 42.059 0.261 0.000 1.374 399 L HN -0.172 nan 8.230 nan 0.000 0.411 400 P HA 0.261 nan 4.420 nan 0.000 0.271 400 P C -2.546 174.819 177.300 0.108 0.000 1.216 400 P CA -1.025 62.078 63.100 0.004 0.000 0.776 400 P CB 0.019 31.792 31.700 0.121 0.000 0.881 401 P HA -0.038 nan 4.420 nan 0.000 0.254 401 P C 0.337 177.870 177.300 0.388 0.000 1.186 401 P CA 0.428 63.523 63.100 -0.009 0.000 0.868 401 P CB -0.409 31.265 31.700 -0.043 0.000 0.856 402 C N 2.056 121.641 119.300 0.474 0.000 2.442 402 C HA -0.123 4.337 4.460 0.000 0.000 0.279 402 C C 1.375 176.599 174.990 0.391 0.000 1.237 402 C CA 0.744 60.005 59.018 0.406 0.000 1.722 402 C CB -1.888 26.100 27.740 0.414 0.000 2.056 402 C HN 0.646 nan 8.230 nan 0.000 0.469 403 H N -0.270 119.056 119.070 0.427 0.000 3.014 403 H HA 0.438 4.994 4.556 0.000 0.000 0.266 403 H C 0.664 176.270 175.328 0.463 0.000 1.455 403 H CA -0.510 55.729 56.048 0.317 0.000 1.402 403 H CB 0.084 30.004 29.762 0.263 0.000 1.626 403 H HN 0.048 nan 8.280 nan 0.000 0.520 404 V N 2.868 123.006 119.914 0.373 0.000 2.358 404 V HA -0.120 4.000 4.120 0.000 0.000 0.246 404 V C 0.881 177.177 176.094 0.336 0.000 1.047 404 V CA 1.219 63.743 62.300 0.374 0.000 1.035 404 V CB -0.341 31.664 31.823 0.303 0.000 0.658 404 V HN 0.714 nan 8.190 nan 0.000 0.452 405 L N -0.132 121.261 121.223 0.283 0.000 2.505 405 L HA 0.624 4.964 4.340 0.000 0.000 0.259 405 L C -1.019 175.910 176.870 0.099 0.000 0.952 405 L CA -0.216 54.733 54.840 0.180 0.000 0.840 405 L CB 2.268 44.403 42.059 0.127 0.000 1.358 405 L HN 0.133 nan 8.230 nan 0.000 0.409 406 S N 2.812 118.505 115.700 -0.012 0.000 2.536 406 S HA 0.653 5.123 4.470 0.000 0.000 0.287 406 S C -1.161 173.203 174.600 -0.393 0.000 1.101 406 S CA -0.742 57.341 58.200 -0.195 0.000 0.950 406 S CB 1.937 65.036 63.200 -0.170 0.000 1.056 406 S HN 0.791 nan 8.310 nan 0.000 0.481 407 Q N 1.217 120.763 119.800 -0.424 0.000 2.356 407 Q HA 0.569 4.909 4.340 0.000 0.000 0.270 407 Q C -2.099 173.694 176.000 -0.344 0.000 1.058 407 Q CA -0.714 54.893 55.803 -0.327 0.000 0.802 407 Q CB 1.293 29.976 28.738 -0.091 0.000 1.303 407 Q HN 0.785 nan 8.270 nan 0.000 0.444 408 Y N 1.994 122.378 120.300 0.140 0.000 2.468 408 Y HA 0.522 5.072 4.550 0.000 0.000 0.342 408 Y C -1.172 174.837 175.900 0.181 0.000 1.021 408 Y CA -0.839 57.325 58.100 0.107 0.000 1.079 408 Y CB 1.671 40.133 38.460 0.003 0.000 1.226 408 Y HN 0.595 nan 8.280 nan 0.000 0.460 409 Y N 1.445 121.820 120.300 0.125 0.000 2.330 409 Y HA 0.622 5.172 4.550 0.000 0.000 0.324 409 Y C -1.831 174.036 175.900 -0.055 0.000 1.093 409 Y CA -1.243 56.896 58.100 0.065 0.000 1.103 409 Y CB 1.238 39.734 38.460 0.059 0.000 1.183 409 Y HN 0.393 nan 8.280 nan 0.000 0.433 410 V N 6.477 125.993 119.914 -0.663 0.000 2.318 410 V HA 0.239 4.359 4.120 0.000 0.000 0.271 410 V C 0.539 176.200 176.094 -0.723 0.000 1.030 410 V CA -0.237 61.658 62.300 -0.674 0.000 0.844 410 V CB 0.785 32.175 31.823 -0.722 0.000 1.015 410 V HN 0.904 nan 8.190 nan 0.000 0.460 411 T N 1.561 115.817 114.554 -0.497 0.000 2.724 411 T HA -0.012 4.338 4.350 0.000 0.000 0.324 411 T C 1.161 175.746 174.700 -0.191 0.000 1.071 411 T CA 0.468 62.394 62.100 -0.289 0.000 1.061 411 T CB 0.224 69.057 68.868 -0.059 0.000 0.990 411 T HN 0.646 nan 8.240 nan 0.000 0.543 412 N N 0.769 119.418 118.700 -0.085 0.000 2.381 412 N HA -0.097 4.643 4.740 0.000 0.000 0.182 412 N C 0.862 176.368 175.510 -0.007 0.000 1.025 412 N CA 0.985 54.013 53.050 -0.037 0.000 0.888 412 N CB -0.071 38.418 38.487 0.004 0.000 0.965 412 N HN 0.788 nan 8.380 nan 0.000 0.438 413 D N 0.123 120.525 120.400 0.003 0.000 2.395 413 D HA -0.004 4.636 4.640 0.000 0.000 0.226 413 D C -0.419 175.909 176.300 0.047 0.000 1.146 413 D CA -0.096 53.922 54.000 0.030 0.000 0.830 413 D CB -0.321 40.503 40.800 0.040 0.000 0.958 413 D HN -0.027 nan 8.370 nan 0.000 0.501 414 N N -0.571 118.153 118.700 0.040 0.000 2.783 414 N HA -0.153 4.587 4.740 0.000 0.000 0.247 414 N C -0.860 174.732 175.510 0.138 0.000 1.089 414 N CA 0.388 53.518 53.050 0.133 0.000 0.690 414 N CB -2.114 36.516 38.487 0.238 0.000 0.991 414 N HN 0.356 nan 8.380 nan 0.000 0.552 415 C N 0.652 119.946 119.300 -0.009 0.000 2.454 415 C HA 0.670 5.130 4.460 0.000 0.000 0.336 415 C C 0.503 175.427 174.990 -0.110 0.000 1.189 415 C CA -0.824 58.194 59.018 0.001 0.000 1.877 415 C CB 1.466 29.218 27.740 0.019 0.000 2.348 415 C HN 0.411 nan 8.230 nan 0.000 0.508 416 L N 3.158 124.357 121.223 -0.040 0.000 2.280 416 L HA 0.520 4.860 4.340 0.000 0.000 0.287 416 L C -0.024 176.867 176.870 0.034 0.000 1.023 416 L CA 0.734 55.531 54.840 -0.072 0.000 0.819 416 L CB 1.114 43.151 42.059 -0.037 0.000 1.212 416 L HN 0.738 nan 8.230 nan 0.000 0.420 417 S N 3.375 119.129 115.700 0.091 0.000 2.608 417 S HA 0.625 5.095 4.470 0.000 0.000 0.291 417 S C -0.967 173.765 174.600 0.221 0.000 1.146 417 S CA -0.581 57.712 58.200 0.155 0.000 1.043 417 S CB 1.512 64.841 63.200 0.214 0.000 1.037 417 S HN 0.793 nan 8.310 nan 0.000 0.520 418 C N 2.664 122.067 119.300 0.171 0.000 2.498 418 C HA 0.603 5.063 4.460 0.000 0.000 0.316 418 C C -0.693 174.289 174.990 -0.013 0.000 1.209 418 C CA -0.686 58.441 59.018 0.182 0.000 1.518 418 C CB -0.121 27.801 27.740 0.302 0.000 2.147 418 C HN 0.983 nan 8.230 nan 0.000 0.483 419 N N 3.486 122.120 118.700 -0.110 0.000 2.354 419 N HA 0.678 5.418 4.740 0.000 0.000 0.287 419 N C -1.634 173.749 175.510 -0.212 0.000 1.016 419 N CA -0.499 52.436 53.050 -0.191 0.000 0.871 419 N CB 1.683 40.127 38.487 -0.070 0.000 1.299 419 N HN 0.635 nan 8.380 nan 0.000 0.482 420 L N 3.979 125.031 121.223 -0.285 0.000 2.372 420 L HA 0.422 4.762 4.340 0.000 0.000 0.274 420 L C -1.682 175.168 176.870 -0.033 0.000 0.988 420 L CA -0.679 54.028 54.840 -0.222 0.000 0.833 420 L CB 0.849 42.625 42.059 -0.471 0.000 1.236 420 L HN 0.461 nan 8.230 nan 0.000 0.410 421 Y N 4.114 124.416 120.300 0.002 0.000 2.327 421 Y HA 0.528 5.078 4.550 0.000 0.000 0.336 421 Y C -0.325 175.614 175.900 0.065 0.000 1.035 421 Y CA 0.152 58.304 58.100 0.087 0.000 1.165 421 Y CB 0.927 39.438 38.460 0.084 0.000 1.181 421 Y HN 0.760 nan 8.280 nan 0.000 0.494 422 Q N 6.386 125.924 119.800 -0.437 0.000 2.340 422 Q HA 0.318 4.658 4.340 0.000 0.000 0.268 422 Q C 0.454 176.188 176.000 -0.444 0.000 1.031 422 Q CA -0.810 54.842 55.803 -0.251 0.000 0.804 422 Q CB 1.397 30.083 28.738 -0.086 0.000 1.286 422 Q HN 0.964 nan 8.270 nan 0.000 0.448 423 R N 1.218 121.603 120.500 -0.192 0.000 2.066 423 R HA 0.202 4.542 4.340 0.000 0.000 0.224 423 R C 0.442 176.764 176.300 0.036 0.000 1.122 423 R CA 0.403 56.433 56.100 -0.118 0.000 0.974 423 R CB 0.138 30.427 30.300 -0.019 0.000 0.871 423 R HN 0.305 nan 8.270 nan 0.000 0.435 424 S N -0.399 115.378 115.700 0.128 0.000 2.500 424 S HA 0.495 4.965 4.470 0.000 0.000 0.301 424 S C -1.511 173.221 174.600 0.220 0.000 1.092 424 S CA -0.743 57.602 58.200 0.243 0.000 1.030 424 S CB 1.796 65.168 63.200 0.286 0.000 1.031 424 S HN 0.419 nan 8.310 nan 0.000 0.483 425 C N 4.826 124.226 119.300 0.166 0.000 2.571 425 C HA 0.474 4.934 4.460 0.000 0.000 0.343 425 C C -0.806 174.004 174.990 -0.300 0.000 1.082 425 C CA -0.750 58.266 59.018 -0.004 0.000 1.339 425 C CB 0.268 28.004 27.740 -0.007 0.000 1.893 425 C HN 0.952 nan 8.230 nan 0.000 0.445 426 D N 4.682 125.015 120.400 -0.112 0.000 2.416 426 D HA 0.108 4.748 4.640 0.000 0.000 0.240 426 D C 1.133 177.448 176.300 0.026 0.000 1.250 426 D CA -0.269 53.692 54.000 -0.065 0.000 0.967 426 D CB 0.517 41.425 40.800 0.180 0.000 1.059 426 D HN 0.568 nan 8.370 nan 0.000 0.512 427 L N 3.294 124.495 121.223 -0.036 0.000 2.556 427 L HA -0.013 4.327 4.340 0.000 0.000 0.230 427 L C 2.233 179.215 176.870 0.187 0.000 1.163 427 L CA 1.306 56.188 54.840 0.071 0.000 0.819 427 L CB -0.751 41.270 42.059 -0.063 0.000 0.939 427 L HN 0.538 nan 8.230 nan 0.000 0.452 428 G N -1.537 107.392 108.800 0.215 0.000 2.456 428 G HA2 -0.041 3.919 3.960 0.000 0.000 0.213 428 G HA3 -0.041 3.919 3.960 0.000 0.000 0.213 428 G C 1.286 176.236 174.900 0.084 0.000 1.215 428 G CA 0.409 45.616 45.100 0.179 0.000 0.805 428 G HN 0.251 nan 8.290 nan 0.000 0.537 429 L N 0.159 121.423 121.223 0.068 0.000 2.624 429 L HA 0.367 4.707 4.340 0.000 0.000 0.222 429 L C 2.845 179.711 176.870 -0.006 0.000 1.046 429 L CA 1.083 55.918 54.840 -0.008 0.000 0.872 429 L CB -0.753 41.236 42.059 -0.117 0.000 1.190 429 L HN 0.255 nan 8.230 nan 0.000 0.487 430 G N -1.382 107.426 108.800 0.013 0.000 2.408 430 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 430 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 430 G C 1.795 176.773 174.900 0.130 0.000 1.150 430 G CA 1.128 46.243 45.100 0.025 0.000 0.776 430 G HN 0.320 nan 8.290 nan 0.000 0.542 431 S N 1.118 116.914 115.700 0.159 0.000 2.338 431 S HA -0.019 4.451 4.470 0.000 0.000 0.218 431 S C 0.271 174.970 174.600 0.165 0.000 1.032 431 S CA 1.262 59.577 58.200 0.192 0.000 0.999 431 S CB -0.780 62.596 63.200 0.294 0.000 0.905 431 S HN 0.200 nan 8.310 nan 0.000 0.439 432 P HA -0.106 nan 4.420 nan 0.000 0.217 432 P C 0.731 178.074 177.300 0.072 0.000 1.148 432 P CA 1.139 64.247 63.100 0.013 0.000 0.834 432 P CB -0.072 31.668 31.700 0.067 0.000 0.783 433 F N -0.472 119.461 119.950 -0.029 0.000 2.098 433 F HA -0.120 4.407 4.527 0.000 0.000 0.294 433 F C 2.091 177.880 175.800 -0.018 0.000 1.107 433 F CA 1.493 59.486 58.000 -0.013 0.000 1.234 433 F CB -1.548 37.469 39.000 0.030 0.000 1.002 433 F HN -0.125 nan 8.300 nan 0.000 0.472 434 N N 0.631 119.452 118.700 0.202 0.000 2.036 434 N HA -0.230 4.510 4.740 0.000 0.000 0.195 434 N C 1.925 177.463 175.510 0.047 0.000 1.037 434 N CA 1.955 55.078 53.050 0.122 0.000 0.855 434 N CB -0.502 38.019 38.487 0.057 0.000 1.033 434 N HN 0.170 nan 8.380 nan 0.000 0.423 435 I N 0.690 121.206 120.570 -0.090 0.000 2.113 435 I HA -0.368 3.802 4.170 0.000 0.000 0.242 435 I C 2.370 178.271 176.117 -0.360 0.000 1.064 435 I CA 1.477 62.588 61.300 -0.315 0.000 1.320 435 I CB -0.554 37.085 38.000 -0.601 0.000 1.028 435 I HN 0.228 nan 8.210 nan 0.000 0.406 436 A N -0.193 122.418 122.820 -0.348 0.000 1.832 436 A HA -0.247 4.073 4.320 0.000 0.000 0.214 436 A C 2.476 180.010 177.584 -0.083 0.000 1.200 436 A CA 2.116 53.942 52.037 -0.350 0.000 0.610 436 A CB -1.111 17.719 19.000 -0.283 0.000 0.842 436 A HN 0.385 nan 8.150 nan 0.000 0.444 437 S N -2.424 113.270 115.700 -0.011 0.000 2.441 437 S HA -0.214 4.256 4.470 0.000 0.000 0.242 437 S C 1.612 176.220 174.600 0.014 0.000 1.018 437 S CA 1.976 60.195 58.200 0.031 0.000 0.988 437 S CB -0.431 62.814 63.200 0.075 0.000 0.778 437 S HN 0.616 nan 8.310 nan 0.000 0.498 438 Y N -0.106 120.195 120.300 0.002 0.000 2.535 438 Y HA 0.460 5.010 4.550 0.000 0.000 0.266 438 Y C 2.293 178.209 175.900 0.027 0.000 1.088 438 Y CA 0.115 58.243 58.100 0.047 0.000 1.285 438 Y CB -0.464 38.009 38.460 0.021 0.000 1.166 438 Y HN 0.272 nan 8.280 nan 0.000 0.525 439 A N 0.823 123.687 122.820 0.072 0.000 1.873 439 A HA -0.225 4.095 4.320 0.000 0.000 0.218 439 A C 2.148 179.834 177.584 0.169 0.000 1.193 439 A CA 2.101 54.152 52.037 0.024 0.000 0.629 439 A CB -1.023 17.814 19.000 -0.273 0.000 0.826 439 A HN 0.437 nan 8.150 nan 0.000 0.447 440 I N -0.858 119.852 120.570 0.234 0.000 2.099 440 I HA -0.262 3.908 4.170 0.000 0.000 0.239 440 I C 2.437 178.616 176.117 0.103 0.000 1.066 440 I CA 1.795 63.224 61.300 0.215 0.000 1.324 440 I CB -0.435 37.690 38.000 0.207 0.000 1.037 440 I HN 0.458 nan 8.210 nan 0.000 0.401 441 L N 0.379 121.618 121.223 0.026 0.000 2.349 441 L HA -0.174 4.166 4.340 0.000 0.000 0.220 441 L C 2.157 178.999 176.870 -0.046 0.000 1.130 441 L CA 1.934 56.747 54.840 -0.045 0.000 0.791 441 L CB -0.826 41.183 42.059 -0.083 0.000 0.918 441 L HN 0.175 nan 8.230 nan 0.000 0.444 442 T N -0.811 113.764 114.554 0.035 0.000 2.852 442 T HA -0.045 4.305 4.350 0.000 0.000 0.256 442 T C 1.835 176.560 174.700 0.041 0.000 1.038 442 T CA 1.598 63.710 62.100 0.019 0.000 1.141 442 T CB -0.149 68.784 68.868 0.107 0.000 0.869 442 T HN 0.309 nan 8.240 nan 0.000 0.439 443 M N 0.559 120.224 119.600 0.108 0.000 2.202 443 M HA -0.048 4.432 4.480 0.000 0.000 0.262 443 M C 2.356 178.812 176.300 0.260 0.000 1.063 443 M CA 1.564 56.972 55.300 0.179 0.000 1.097 443 M CB -0.601 32.091 32.600 0.154 0.000 1.382 443 M HN 0.252 nan 8.290 nan 0.000 0.413 444 M N 0.265 119.946 119.600 0.134 0.000 2.091 444 M HA -0.195 4.285 4.480 0.000 0.000 0.259 444 M C 2.224 178.537 176.300 0.022 0.000 1.076 444 M CA 1.755 57.022 55.300 -0.056 0.000 1.111 444 M CB -0.696 31.702 32.600 -0.336 0.000 1.291 444 M HN 0.238 nan 8.290 nan 0.000 0.417 445 L N 0.122 121.313 121.223 -0.054 0.000 2.151 445 L HA -0.287 4.053 4.340 0.000 0.000 0.215 445 L C 2.745 179.619 176.870 0.006 0.000 1.084 445 L CA 1.358 56.147 54.840 -0.085 0.000 0.764 445 L CB -1.009 40.888 42.059 -0.269 0.000 0.891 445 L HN 0.385 nan 8.230 nan 0.000 0.435 446 A N -0.654 122.201 122.820 0.059 0.000 1.828 446 A HA -0.286 4.034 4.320 0.000 0.000 0.215 446 A C 2.233 179.881 177.584 0.105 0.000 1.203 446 A CA 1.739 53.857 52.037 0.136 0.000 0.614 446 A CB -0.782 18.306 19.000 0.147 0.000 0.844 446 A HN 0.447 nan 8.150 nan 0.000 0.445 447 Q N -0.255 119.631 119.800 0.144 0.000 2.268 447 Q HA -0.166 4.174 4.340 0.000 0.000 0.210 447 Q C 1.825 177.848 176.000 0.037 0.000 0.988 447 Q CA 2.018 57.895 55.803 0.123 0.000 0.883 447 Q CB -0.205 28.673 28.738 0.232 0.000 0.911 447 Q HN 0.465 nan 8.270 nan 0.000 0.430 448 V N -0.857 119.080 119.914 0.038 0.000 2.951 448 V HA -0.172 3.948 4.120 0.000 0.000 0.255 448 V C 1.761 177.819 176.094 -0.061 0.000 1.088 448 V CA 1.091 63.387 62.300 -0.007 0.000 1.109 448 V CB 0.145 31.981 31.823 0.022 0.000 0.724 448 V HN 0.441 nan 8.190 nan 0.000 0.471 449 C N 0.308 119.556 119.300 -0.087 0.000 3.038 449 C HA 0.582 5.042 4.460 0.000 0.000 0.279 449 C C 1.699 176.353 174.990 -0.559 0.000 1.276 449 C CA -0.126 58.761 59.018 -0.219 0.000 1.697 449 C CB -0.583 27.144 27.740 -0.022 0.000 2.032 449 C HN 0.733 nan 8.230 nan 0.000 0.636 450 G N 0.529 109.109 108.800 -0.366 0.000 2.248 450 G HA2 -0.234 3.726 3.960 0.000 0.000 0.263 450 G HA3 -0.234 3.726 3.960 0.000 0.000 0.263 450 G C -0.458 174.156 174.900 -0.477 0.000 1.082 450 G CA -0.045 44.834 45.100 -0.369 0.000 0.863 450 G HN 0.604 nan 8.290 nan 0.000 0.495 451 Y N -0.943 119.354 120.300 -0.004 0.000 2.662 451 Y HA 0.728 5.278 4.550 0.000 0.000 0.335 451 Y C 0.619 176.527 175.900 0.013 0.000 1.066 451 Y CA -1.207 56.888 58.100 -0.008 0.000 1.116 451 Y CB 1.468 39.909 38.460 -0.032 0.000 1.308 451 Y HN 0.161 nan 8.280 nan 0.000 0.502 452 E N 0.920 121.241 120.200 0.202 0.000 2.299 452 E HA 0.356 4.706 4.350 0.000 0.000 0.265 452 E C -2.791 173.869 176.600 0.100 0.000 0.911 452 E CA -2.499 53.976 56.400 0.125 0.000 0.789 452 E CB 1.875 31.631 29.700 0.092 0.000 1.246 452 E HN 0.218 nan 8.360 nan 0.000 0.427 453 P HA -0.122 nan 4.420 nan 0.000 0.261 453 P C -0.368 176.963 177.300 0.051 0.000 1.165 453 P CA 0.631 63.767 63.100 0.061 0.000 0.759 453 P CB 0.476 32.203 31.700 0.046 0.000 0.772 454 G N 2.758 111.585 108.800 0.046 0.000 3.310 454 G HA2 0.310 4.270 3.960 0.000 0.000 0.176 454 G HA3 0.310 4.270 3.960 0.000 0.000 0.176 454 G C -0.631 174.284 174.900 0.024 0.000 1.307 454 G CA -0.321 44.805 45.100 0.043 0.000 0.935 454 G HN 0.429 nan 8.290 nan 0.000 0.628 455 E N -1.080 119.134 120.200 0.024 0.000 2.222 455 E HA 0.556 4.906 4.350 0.000 0.000 0.267 455 E C -1.560 175.030 176.600 -0.017 0.000 0.963 455 E CA -0.666 55.718 56.400 -0.025 0.000 0.837 455 E CB 2.588 32.259 29.700 -0.048 0.000 1.183 455 E HN 0.160 nan 8.360 nan 0.000 0.403 456 L N 1.509 122.705 121.223 -0.045 0.000 2.349 456 L HA 0.630 4.970 4.340 0.000 0.000 0.278 456 L C -1.541 175.288 176.870 -0.069 0.000 0.996 456 L CA -0.346 54.481 54.840 -0.021 0.000 0.825 456 L CB 1.414 43.489 42.059 0.028 0.000 1.243 456 L HN 0.605 nan 8.230 nan 0.000 0.412 457 A N 6.275 128.986 122.820 -0.182 0.000 2.356 457 A HA 0.839 5.159 4.320 0.000 0.000 0.310 457 A C -1.072 176.199 177.584 -0.523 0.000 1.075 457 A CA -0.438 51.386 52.037 -0.355 0.000 0.746 457 A CB 0.884 19.610 19.000 -0.458 0.000 1.221 457 A HN 0.637 nan 8.150 nan 0.000 0.443 458 I N 2.058 122.373 120.570 -0.425 0.000 2.406 458 I HA 0.355 4.525 4.170 0.000 0.000 0.290 458 I C -1.214 174.725 176.117 -0.297 0.000 0.999 458 I CA -0.190 60.894 61.300 -0.360 0.000 1.124 458 I CB 1.555 39.497 38.000 -0.098 0.000 1.289 458 I HN 0.596 nan 8.210 nan 0.000 0.441 459 F N 6.599 126.526 119.950 -0.038 0.000 2.385 459 F HA 0.532 5.059 4.527 0.000 0.000 0.360 459 F C 0.294 175.980 175.800 -0.190 0.000 1.122 459 F CA -0.759 57.216 58.000 -0.041 0.000 1.090 459 F CB 1.090 40.152 39.000 0.103 0.000 1.150 459 F HN 0.184 nan 8.300 nan 0.000 0.472 460 I N 2.142 122.705 120.570 -0.012 0.000 2.498 460 I HA 0.446 4.616 4.170 0.000 0.000 0.301 460 I C 0.865 176.783 176.117 -0.332 0.000 0.984 460 I CA -0.368 60.823 61.300 -0.183 0.000 1.204 460 I CB 1.706 39.655 38.000 -0.086 0.000 1.362 460 I HN 0.730 nan 8.210 nan 0.000 0.471 461 G N 2.246 110.818 108.800 -0.379 0.000 2.756 461 G HA2 -0.040 3.920 3.960 0.000 0.000 0.203 461 G HA3 -0.040 3.920 3.960 0.000 0.000 0.203 461 G C 0.015 174.845 174.900 -0.117 0.000 2.015 461 G CA 0.068 44.898 45.100 -0.451 0.000 0.835 461 G HN 0.591 nan 8.290 nan 0.000 0.648 462 D N 2.033 122.548 120.400 0.191 0.000 2.398 462 D HA 0.402 5.042 4.640 0.000 0.000 0.250 462 D C 0.115 176.580 176.300 0.275 0.000 1.287 462 D CA -0.176 54.013 54.000 0.316 0.000 0.992 462 D CB 0.299 41.268 40.800 0.282 0.000 1.071 462 D HN 0.278 nan 8.370 nan 0.000 0.514 463 A N 5.973 128.886 122.820 0.154 0.000 2.415 463 A HA 0.346 4.666 4.320 0.000 0.000 0.309 463 A C 0.093 177.728 177.584 0.086 0.000 1.356 463 A CA -0.517 51.549 52.037 0.048 0.000 0.998 463 A CB 0.035 19.037 19.000 0.004 0.000 1.145 463 A HN 0.711 nan 8.150 nan 0.000 0.545 464 H N 0.563 119.646 119.070 0.021 0.000 2.864 464 H HA 0.777 5.333 4.556 0.000 0.000 0.354 464 H C -1.492 173.845 175.328 0.015 0.000 1.208 464 H CA -1.474 54.566 56.048 -0.014 0.000 1.191 464 H CB 1.475 31.174 29.762 -0.106 0.000 1.889 464 H HN 0.366 nan 8.280 nan 0.000 0.574 465 I N 1.446 122.090 120.570 0.122 0.000 2.499 465 I HA 0.156 4.326 4.170 0.000 0.000 0.288 465 I C -0.972 175.195 176.117 0.084 0.000 1.048 465 I CA -0.802 60.572 61.300 0.125 0.000 1.062 465 I CB 1.840 39.884 38.000 0.073 0.000 1.238 465 I HN 0.445 nan 8.210 nan 0.000 0.426 466 Y N 4.127 124.425 120.300 -0.003 0.000 2.425 466 Y HA -0.029 4.521 4.550 0.000 0.000 0.331 466 Y C 1.704 177.528 175.900 -0.126 0.000 1.157 466 Y CA -0.022 57.971 58.100 -0.179 0.000 1.372 466 Y CB 0.781 38.924 38.460 -0.528 0.000 1.253 466 Y HN 0.624 nan 8.280 nan 0.000 0.536 467 E N 0.454 120.678 120.200 0.040 0.000 2.331 467 E HA -0.282 4.068 4.350 0.000 0.000 0.199 467 E C 0.344 177.004 176.600 0.099 0.000 1.008 467 E CA 1.771 58.248 56.400 0.128 0.000 0.843 467 E CB -0.496 29.282 29.700 0.131 0.000 0.761 467 E HN 0.884 nan 8.360 nan 0.000 0.507 468 N N -0.688 118.048 118.700 0.059 0.000 2.280 468 N HA 0.003 4.743 4.740 0.000 0.000 0.192 468 N C 0.946 176.591 175.510 0.224 0.000 1.109 468 N CA -0.123 52.989 53.050 0.104 0.000 0.855 468 N CB -0.012 38.526 38.487 0.084 0.000 0.974 468 N HN 0.270 nan 8.380 nan 0.000 0.482 469 H N -0.481 118.643 119.070 0.091 0.000 2.586 469 H HA 0.178 4.734 4.556 0.000 0.000 0.273 469 H C 1.075 176.423 175.328 0.033 0.000 0.997 469 H CA -0.511 55.578 56.048 0.068 0.000 1.177 469 H CB 0.652 30.475 29.762 0.101 0.000 1.471 469 H HN 0.081 nan 8.280 nan 0.000 0.538 470 L N 0.732 122.031 121.223 0.125 0.000 2.083 470 L HA -0.153 4.187 4.340 0.000 0.000 0.209 470 L C 2.425 179.309 176.870 0.024 0.000 1.083 470 L CA 1.780 56.636 54.840 0.026 0.000 0.752 470 L CB -0.838 41.200 42.059 -0.035 0.000 0.899 470 L HN 0.345 nan 8.230 nan 0.000 0.433 471 T N -3.194 111.386 114.554 0.045 0.000 2.904 471 T HA -0.158 4.192 4.350 0.000 0.000 0.267 471 T C 1.835 176.551 174.700 0.026 0.000 1.059 471 T CA 0.903 63.021 62.100 0.031 0.000 1.137 471 T CB -0.119 68.771 68.868 0.037 0.000 0.879 471 T HN 0.220 nan 8.240 nan 0.000 0.467 472 Q N 0.872 120.694 119.800 0.037 0.000 2.061 472 Q HA 0.321 4.661 4.340 0.000 0.000 0.195 472 Q C 2.273 178.280 176.000 0.012 0.000 0.967 472 Q CA 0.787 56.599 55.803 0.014 0.000 0.829 472 Q CB -0.544 28.187 28.738 -0.013 0.000 0.900 472 Q HN 0.407 nan 8.270 nan 0.000 0.450 473 L N 0.271 121.511 121.223 0.027 0.000 2.275 473 L HA -0.130 4.210 4.340 0.000 0.000 0.215 473 L C 2.105 178.979 176.870 0.006 0.000 1.119 473 L CA 0.855 55.712 54.840 0.028 0.000 0.790 473 L CB -0.187 41.897 42.059 0.042 0.000 0.919 473 L HN 0.094 nan 8.230 nan 0.000 0.443 474 K N 0.394 120.793 120.400 -0.002 0.000 2.103 474 K HA -0.205 4.115 4.320 0.000 0.000 0.204 474 K C 2.039 178.630 176.600 -0.016 0.000 1.052 474 K CA 1.143 57.422 56.287 -0.014 0.000 0.945 474 K CB 0.109 32.600 32.500 -0.015 0.000 0.722 474 K HN 0.179 nan 8.250 nan 0.000 0.443 475 E N 0.577 120.770 120.200 -0.012 0.000 2.028 475 E HA -0.235 4.115 4.350 0.000 0.000 0.191 475 E C 2.010 178.585 176.600 -0.043 0.000 0.988 475 E CA 1.693 58.081 56.400 -0.020 0.000 0.799 475 E CB -0.291 29.404 29.700 -0.009 0.000 0.755 475 E HN 0.364 nan 8.360 nan 0.000 0.447 476 Q N -0.043 119.736 119.800 -0.034 0.000 2.152 476 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 476 Q C 2.083 178.042 176.000 -0.068 0.000 0.985 476 Q CA 1.699 57.470 55.803 -0.053 0.000 0.863 476 Q CB -0.255 28.487 28.738 0.007 0.000 0.904 476 Q HN 0.443 nan 8.270 nan 0.000 0.422 477 L N 0.652 121.853 121.223 -0.036 0.000 2.633 477 L HA -0.055 4.285 4.340 0.000 0.000 0.235 477 L C 1.697 178.531 176.870 -0.059 0.000 1.163 477 L CA 0.829 55.647 54.840 -0.036 0.000 0.859 477 L CB -0.073 41.971 42.059 -0.024 0.000 0.973 477 L HN 0.296 nan 8.230 nan 0.000 0.451 478 S N -1.373 114.281 115.700 -0.076 0.000 2.572 478 S HA 0.176 4.646 4.470 0.000 0.000 0.228 478 S C 0.590 175.121 174.600 -0.115 0.000 0.963 478 S CA -0.645 57.513 58.200 -0.070 0.000 0.939 478 S CB 0.092 63.267 63.200 -0.042 0.000 0.804 478 S HN 0.262 nan 8.310 nan 0.000 0.480 479 R N 1.735 122.104 120.500 -0.218 0.000 2.310 479 R HA 0.405 4.745 4.340 0.000 0.000 0.324 479 R C -0.828 175.297 176.300 -0.291 0.000 0.955 479 R CA -0.329 55.511 56.100 -0.433 0.000 0.830 479 R CB 1.242 30.952 30.300 -0.983 0.000 1.154 479 R HN 0.123 nan 8.270 nan 0.000 0.458 480 T N 5.761 120.262 114.554 -0.090 0.000 2.867 480 T HA 0.072 4.422 4.350 0.000 0.000 0.297 480 T C -2.057 172.660 174.700 0.030 0.000 0.989 480 T CA -0.861 61.256 62.100 0.027 0.000 1.159 480 T CB 0.406 69.345 68.868 0.118 0.000 0.928 480 T HN 0.236 nan 8.240 nan 0.000 0.538 481 P HA 0.175 nan 4.420 nan 0.000 0.269 481 P C -0.006 177.275 177.300 -0.032 0.000 1.211 481 P CA -0.060 62.919 63.100 -0.202 0.000 0.781 481 P CB 0.573 31.859 31.700 -0.690 0.000 0.877 482 R N 2.052 122.548 120.500 -0.007 0.000 2.807 482 R HA 0.444 4.784 4.340 0.000 0.000 0.276 482 R C -2.381 173.948 176.300 0.049 0.000 0.979 482 R CA -2.347 53.787 56.100 0.057 0.000 0.928 482 R CB 1.363 31.718 30.300 0.091 0.000 1.191 482 R HN 0.376 nan 8.270 nan 0.000 0.471 483 P HA -0.145 nan 4.420 nan 0.000 0.263 483 P C -0.568 176.755 177.300 0.037 0.000 1.175 483 P CA 0.566 63.621 63.100 -0.074 0.000 0.761 483 P CB 0.345 32.009 31.700 -0.061 0.000 0.794 484 F N 4.769 124.759 119.950 0.068 0.000 2.535 484 F HA 0.097 4.624 4.527 0.000 0.000 0.332 484 F C -0.681 175.186 175.800 0.110 0.000 1.208 484 F CA -1.174 56.895 58.000 0.115 0.000 1.330 484 F CB -0.789 38.245 39.000 0.056 0.000 1.167 484 F HN 0.371 nan 8.300 nan 0.000 0.597 485 P HA 0.133 nan 4.420 nan 0.000 0.343 485 P C -1.237 176.143 177.300 0.133 0.000 1.358 485 P CA -0.027 63.200 63.100 0.211 0.000 0.802 485 P CB 0.955 32.724 31.700 0.115 0.000 1.886 486 Q N -1.343 118.470 119.800 0.022 0.000 2.418 486 Q HA 0.608 4.948 4.340 0.000 0.000 0.282 486 Q C -1.206 174.661 176.000 -0.222 0.000 1.044 486 Q CA -0.616 55.161 55.803 -0.045 0.000 0.813 486 Q CB 2.371 31.090 28.738 -0.032 0.000 1.428 486 Q HN 0.402 nan 8.270 nan 0.000 0.402 487 L N 1.304 122.322 121.223 -0.342 0.000 2.482 487 L HA 0.556 4.896 4.340 0.000 0.000 0.269 487 L C -1.488 175.045 176.870 -0.563 0.000 0.967 487 L CA -0.455 54.026 54.840 -0.598 0.000 0.851 487 L CB 1.061 42.419 42.059 -1.169 0.000 1.242 487 L HN 0.304 nan 8.230 nan 0.000 0.404 488 K N 4.012 124.112 120.400 -0.499 0.000 2.385 488 K HA 0.537 4.857 4.320 0.000 0.000 0.248 488 K C -1.214 175.119 176.600 -0.444 0.000 0.955 488 K CA -0.546 55.470 56.287 -0.452 0.000 0.816 488 K CB 2.095 34.461 32.500 -0.224 0.000 1.250 488 K HN 0.263 nan 8.250 nan 0.000 0.434 489 F N 1.336 121.246 119.950 -0.065 0.000 2.385 489 F HA 0.314 4.841 4.527 0.000 0.000 0.336 489 F C 1.686 177.449 175.800 -0.063 0.000 1.100 489 F CA -0.677 57.305 58.000 -0.029 0.000 1.116 489 F CB 1.034 40.103 39.000 0.116 0.000 1.166 489 F HN 0.431 nan 8.300 nan 0.000 0.511 490 K N 1.053 121.515 120.400 0.102 0.000 2.155 490 K HA -0.006 4.314 4.320 0.000 0.000 0.203 490 K C 0.511 177.112 176.600 0.002 0.000 1.052 490 K CA 0.859 57.149 56.287 0.005 0.000 0.948 490 K CB 0.213 32.681 32.500 -0.053 0.000 0.728 490 K HN 0.575 nan 8.250 nan 0.000 0.448 491 R N 0.079 120.576 120.500 -0.005 0.000 2.892 491 R HA 0.387 4.727 4.340 0.000 0.000 0.265 491 R C -1.135 175.105 176.300 -0.101 0.000 1.025 491 R CA -0.944 55.118 56.100 -0.063 0.000 0.982 491 R CB 1.078 31.313 30.300 -0.108 0.000 1.185 491 R HN -0.268 nan 8.270 nan 0.000 0.484 492 K N 1.967 122.295 120.400 -0.120 0.000 2.281 492 K HA 0.207 4.527 4.320 0.000 0.000 0.272 492 K C -0.159 176.298 176.600 -0.238 0.000 1.048 492 K CA -0.711 55.487 56.287 -0.148 0.000 0.898 492 K CB 1.422 33.874 32.500 -0.079 0.000 1.128 492 K HN 0.543 nan 8.250 nan 0.000 0.460 493 V N 1.445 121.113 119.914 -0.410 0.000 2.785 493 V HA 0.256 4.376 4.120 0.000 0.000 0.300 493 V C 0.763 176.701 176.094 -0.260 0.000 1.062 493 V CA -0.093 61.952 62.300 -0.425 0.000 1.029 493 V CB 1.470 32.826 31.823 -0.779 0.000 1.024 493 V HN 0.958 nan 8.190 nan 0.000 0.477 494 E N 1.735 121.824 120.200 -0.186 0.000 2.474 494 E HA 0.199 4.549 4.350 0.000 0.000 0.195 494 E C 0.282 176.826 176.600 -0.093 0.000 1.039 494 E CA -0.164 56.166 56.400 -0.117 0.000 0.881 494 E CB 0.284 29.931 29.700 -0.088 0.000 0.970 494 E HN 0.693 nan 8.360 nan 0.000 0.486 495 N N 0.856 119.489 118.700 -0.112 0.000 2.425 495 N HA 0.106 4.846 4.740 0.000 0.000 0.289 495 N C 0.106 175.604 175.510 -0.020 0.000 1.074 495 N CA -0.362 52.656 53.050 -0.052 0.000 0.905 495 N CB 1.951 40.417 38.487 -0.034 0.000 1.586 495 N HN 0.135 nan 8.380 nan 0.000 0.490 496 I N 2.916 123.526 120.570 0.066 0.000 2.145 496 I HA -0.282 3.888 4.170 0.000 0.000 0.244 496 I C 1.862 178.136 176.117 0.261 0.000 1.075 496 I CA 1.853 63.278 61.300 0.209 0.000 1.332 496 I CB 0.241 38.313 38.000 0.120 0.000 1.033 496 I HN 0.653 nan 8.210 nan 0.000 0.410 497 E N -0.512 119.766 120.200 0.131 0.000 2.516 497 E HA -0.182 4.168 4.350 0.000 0.000 0.199 497 E C 0.644 177.309 176.600 0.107 0.000 1.069 497 E CA 0.660 57.129 56.400 0.115 0.000 0.876 497 E CB -0.297 29.447 29.700 0.072 0.000 0.843 497 E HN 0.539 nan 8.360 nan 0.000 0.530 498 D N 0.336 120.776 120.400 0.066 0.000 2.340 498 D HA 0.099 4.739 4.640 0.000 0.000 0.220 498 D C -0.188 176.111 176.300 -0.002 0.000 1.039 498 D CA 0.017 54.016 54.000 -0.002 0.000 0.866 498 D CB -0.153 40.595 40.800 -0.086 0.000 0.913 498 D HN 0.080 nan 8.370 nan 0.000 0.523 499 F N 1.398 121.347 119.950 -0.002 0.000 2.539 499 F HA 0.104 4.631 4.527 0.000 0.000 0.340 499 F C 1.292 177.196 175.800 0.174 0.000 1.185 499 F CA 0.377 58.404 58.000 0.044 0.000 1.333 499 F CB 0.625 39.662 39.000 0.061 0.000 1.152 499 F HN -0.449 nan 8.300 nan 0.000 0.602 500 K N 1.893 122.557 120.400 0.441 0.000 2.502 500 K HA -0.029 4.291 4.320 0.000 0.000 0.257 500 K C 0.345 177.113 176.600 0.280 0.000 0.938 500 K CA -0.682 55.836 56.287 0.385 0.000 0.819 500 K CB 1.505 34.110 32.500 0.175 0.000 1.333 500 K HN 0.873 nan 8.250 nan 0.000 0.434 501 W N 2.671 123.991 121.300 0.032 0.000 2.308 501 W HA -0.254 4.406 4.660 0.000 0.000 0.301 501 W C 0.608 176.941 176.519 -0.310 0.000 1.220 501 W CA 2.020 59.069 57.345 -0.493 0.000 1.240 501 W CB 0.452 29.780 29.460 -0.218 0.000 1.142 501 W HN 0.734 nan 8.180 nan 0.000 0.521 502 E N 0.510 120.573 120.200 -0.228 0.000 2.204 502 E HA -0.192 4.158 4.350 0.000 0.000 0.195 502 E C 1.266 177.687 176.600 -0.297 0.000 0.990 502 E CA 1.509 57.725 56.400 -0.307 0.000 0.821 502 E CB -0.658 28.971 29.700 -0.119 0.000 0.750 502 E HN 0.196 nan 8.360 nan 0.000 0.477 503 D N -0.202 120.087 120.400 -0.186 0.000 2.371 503 D HA 0.004 4.644 4.640 0.000 0.000 0.234 503 D C 0.020 176.282 176.300 -0.062 0.000 1.049 503 D CA 0.472 54.428 54.000 -0.073 0.000 0.907 503 D CB 0.089 40.919 40.800 0.049 0.000 0.891 503 D HN 0.233 nan 8.370 nan 0.000 0.531 504 I N 0.950 121.303 120.570 -0.362 0.000 2.406 504 I HA 0.183 4.353 4.170 0.000 0.000 0.290 504 I C 0.205 176.006 176.117 -0.526 0.000 0.999 504 I CA -0.563 60.472 61.300 -0.440 0.000 1.124 504 I CB 1.987 39.574 38.000 -0.688 0.000 1.289 504 I HN -0.363 nan 8.210 nan 0.000 0.441 505 E N 6.680 126.644 120.200 -0.392 0.000 2.092 505 E HA 0.358 4.708 4.350 0.000 0.000 0.271 505 E C -0.914 175.477 176.600 -0.348 0.000 0.919 505 E CA -0.560 55.639 56.400 -0.335 0.000 0.760 505 E CB 2.248 31.809 29.700 -0.232 0.000 1.106 505 E HN 0.453 nan 8.360 nan 0.000 0.408 506 L N 6.468 127.501 121.223 -0.315 0.000 2.315 506 L HA 0.369 4.709 4.340 0.000 0.000 0.278 506 L C -0.623 176.146 176.870 -0.169 0.000 1.088 506 L CA -0.408 54.270 54.840 -0.270 0.000 0.899 506 L CB 0.219 42.146 42.059 -0.220 0.000 1.277 506 L HN 0.496 nan 8.230 nan 0.000 0.431 507 I N 4.292 124.774 120.570 -0.147 0.000 2.287 507 I HA 0.293 4.463 4.170 0.000 0.000 0.290 507 I C 1.035 177.144 176.117 -0.013 0.000 1.069 507 I CA -0.128 61.126 61.300 -0.076 0.000 1.237 507 I CB 0.773 38.733 38.000 -0.067 0.000 1.418 507 I HN 0.784 nan 8.210 nan 0.000 0.481 508 G N 4.645 113.434 108.800 -0.018 0.000 2.270 508 G HA2 -0.289 3.671 3.960 0.000 0.000 0.224 508 G HA3 -0.289 3.671 3.960 0.000 0.000 0.224 508 G C -0.410 174.486 174.900 -0.007 0.000 1.079 508 G CA -0.634 44.498 45.100 0.053 0.000 0.807 508 G HN 0.633 nan 8.290 nan 0.000 0.492 509 Y N 0.273 120.320 120.300 -0.421 0.000 2.326 509 Y HA 0.577 5.127 4.550 0.000 0.000 0.337 509 Y C 0.078 175.592 175.900 -0.643 0.000 1.023 509 Y CA -1.365 56.547 58.100 -0.312 0.000 1.143 509 Y CB 0.908 39.269 38.460 -0.166 0.000 1.183 509 Y HN 0.186 nan 8.280 nan 0.000 0.485 510 Y N 6.920 127.121 120.300 -0.165 0.000 2.517 510 Y HA 0.248 4.798 4.550 0.000 0.000 0.330 510 Y C -2.226 173.453 175.900 -0.369 0.000 0.917 510 Y CA -2.330 55.616 58.100 -0.256 0.000 1.131 510 Y CB -0.081 38.305 38.460 -0.124 0.000 1.175 510 Y HN 0.525 nan 8.280 nan 0.000 0.620 511 P HA -0.061 nan 4.420 nan 0.000 0.271 511 P C -0.531 176.697 177.300 -0.121 0.000 1.233 511 P CA 0.213 63.114 63.100 -0.331 0.000 0.789 511 P CB 1.195 32.562 31.700 -0.555 0.000 0.951 512 Y N 0.808 121.049 120.300 -0.097 0.000 2.300 512 Y HA 0.200 4.750 4.550 0.000 0.000 0.328 512 Y C -1.121 174.753 175.900 -0.044 0.000 1.270 512 Y CA -1.975 56.096 58.100 -0.048 0.000 1.352 512 Y CB -0.691 37.754 38.460 -0.025 0.000 1.286 512 Y HN 0.341 nan 8.280 nan 0.000 0.536 513 P HA -0.125 nan 4.420 nan 0.000 0.263 513 P C 0.009 177.349 177.300 0.067 0.000 1.168 513 P CA 0.206 63.346 63.100 0.067 0.000 0.759 513 P CB 0.344 32.081 31.700 0.063 0.000 0.782 514 T N 2.224 116.803 114.554 0.041 0.000 2.855 514 T HA 0.221 4.571 4.350 0.000 0.000 0.322 514 T C 0.196 174.912 174.700 0.026 0.000 1.088 514 T CA -0.168 61.954 62.100 0.037 0.000 1.104 514 T CB -0.215 68.666 68.868 0.023 0.000 0.996 514 T HN 0.252 nan 8.240 nan 0.000 0.549 515 I N 2.631 123.212 120.570 0.019 0.000 2.465 515 I HA 0.401 4.571 4.170 0.000 0.000 0.291 515 I C 0.261 176.367 176.117 -0.018 0.000 1.014 515 I CA -1.163 60.138 61.300 0.002 0.000 1.093 515 I CB 2.034 40.033 38.000 -0.001 0.000 1.267 515 I HN 0.481 nan 8.210 nan 0.000 0.431 516 K N 7.560 127.946 120.400 -0.024 0.000 2.227 516 K HA 0.627 4.947 4.320 0.000 0.000 0.280 516 K C -1.106 175.461 176.600 -0.055 0.000 1.041 516 K CA -0.269 55.996 56.287 -0.037 0.000 0.905 516 K CB 1.205 33.690 32.500 -0.025 0.000 1.068 516 K HN 0.628 nan 8.250 nan 0.000 0.470 517 M N 3.199 122.743 119.600 -0.093 0.000 2.213 517 M HA 0.211 4.691 4.480 0.000 0.000 0.286 517 M C -0.904 175.365 176.300 -0.053 0.000 1.008 517 M CA -0.909 54.306 55.300 -0.141 0.000 0.937 517 M CB 2.043 34.342 32.600 -0.503 0.000 1.600 517 M HN 0.327 nan 8.290 nan 0.000 0.450 518 D N 3.399 123.835 120.400 0.059 0.000 2.372 518 D HA 0.213 4.853 4.640 0.000 0.000 0.243 518 D C -0.439 175.892 176.300 0.052 0.000 1.121 518 D CA 0.145 54.167 54.000 0.037 0.000 0.898 518 D CB 1.215 42.031 40.800 0.026 0.000 1.202 518 D HN 0.579 nan 8.370 nan 0.000 0.428 519 M N 1.178 120.740 119.600 -0.064 0.000 2.188 519 M HA 0.408 4.888 4.480 0.000 0.000 0.357 519 M C -0.815 175.359 176.300 -0.210 0.000 1.204 519 M CA -0.588 54.617 55.300 -0.158 0.000 1.095 519 M CB 1.122 33.606 32.600 -0.194 0.000 1.604 519 M HN 0.373 nan 8.290 nan 0.000 0.464 520 A N 5.386 127.993 122.820 -0.355 0.000 2.309 520 A HA 0.555 4.875 4.320 0.000 0.000 0.290 520 A C -0.291 177.163 177.584 -0.216 0.000 1.206 520 A CA -0.661 51.208 52.037 -0.281 0.000 0.850 520 A CB 0.112 18.882 19.000 -0.383 0.000 1.118 520 A HN 0.739 nan 8.150 nan 0.000 0.523 521 V N 0.000 119.825 119.914 -0.149 0.000 2.409 521 V HA 0.000 4.120 4.120 0.000 0.000 0.244 521 V CA 0.000 62.190 62.300 -0.183 0.000 1.235 521 V CB 0.000 31.717 31.823 -0.177 0.000 1.184 521 V HN 0.000 nan 8.190 nan 0.000 0.556