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 3hj3_1_C DATA FIRST_RESID 3 DATA SEQUENCE EKNVSIVVAA SVLSSGIGIN GQLPWSISED LKFFSKITNN KCDSNKKNAL DATA SEQUENCE IMGRKTWDSI GRRPLKNRII VVISSSLPQD EADPNVVVFR NLEDSIENLM DATA SEQUENCE NDDSIENIFV CGGESIYRDA LKDNFVDRIY LTRVALEDIE FDTYFPEIPE DATA SEQUENCE TFLPVYMSQT FCTKNISYDF MIFEKQEKKT XXXXXXXXXQ LKSIDDTVDL DATA SEQUENCE LGEIAGIRKM GNRHKFPKEE IYNTPSIRFG REHYEFQYLD LLSRVLENGA DATA SEQUENCE YRENRTGIST YSIFGQMMRF DMRESFPLLT TKKVAIRSIF EELIWFIKGD DATA SEQUENCE TNGNHLIEKK VYIWSGNGSK EYLERIGLGH REENDLGPIY GFQWRHYNGE DATA SEQUENCE YKTMHDDYTG VGVDQLAKLI ETLKNNPKDR RHILTAWNPS ALSQMALPPC DATA SEQUENCE HVLSQYYVTN DNCLSCNLYQ RSCDLGLGSP FNIASYAILT MMLAQVCGYE DATA SEQUENCE PGELAIFIGD AHIYENHLTQ LKEQLSRTPR PFPQLKFKRK VENIEDFKWE DATA SEQUENCE DIELIGYYPY PTIKMDMAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.563 176.600 -0.062 0.000 1.382 3 E CA 0.000 56.367 56.400 -0.054 0.000 0.976 3 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 4 K N 0.779 121.135 120.400 -0.074 0.000 2.565 4 K HA 0.492 4.810 4.320 -0.003 0.000 0.249 4 K C -1.494 175.052 176.600 -0.090 0.000 0.958 4 K CA -0.307 55.928 56.287 -0.087 0.000 0.806 4 K CB 0.632 33.072 32.500 -0.101 0.000 1.194 4 K HN 0.522 nan 8.250 nan 0.000 0.434 5 N N 1.918 120.562 118.700 -0.093 0.000 2.497 5 N HA 0.326 5.065 4.740 -0.003 0.000 0.268 5 N C -0.931 174.503 175.510 -0.127 0.000 1.171 5 N CA -0.826 52.173 53.050 -0.085 0.000 0.948 5 N CB 1.316 39.757 38.487 -0.077 0.000 1.069 5 N HN -0.010 nan 8.380 nan 0.000 0.460 6 V N 1.482 121.364 119.914 -0.054 0.000 2.532 6 V HA 0.271 4.389 4.120 -0.003 0.000 0.294 6 V C -0.895 175.260 176.094 0.101 0.000 1.036 6 V CA -0.763 61.516 62.300 -0.034 0.000 0.876 6 V CB 1.418 33.237 31.823 -0.006 0.000 1.012 6 V HN 0.876 nan 8.190 nan 0.000 0.432 7 S N 5.331 121.112 115.700 0.134 0.000 2.552 7 S HA 0.686 5.154 4.470 -0.003 0.000 0.314 7 S C -0.447 174.398 174.600 0.409 0.000 1.099 7 S CA -0.608 57.799 58.200 0.345 0.000 1.070 7 S CB 1.642 65.172 63.200 0.551 0.000 0.998 7 S HN 0.520 nan 8.310 nan 0.000 0.474 8 I N 3.008 123.798 120.570 0.366 0.000 2.618 8 I HA 0.122 4.290 4.170 -0.003 0.000 0.284 8 I C -0.516 175.816 176.117 0.359 0.000 1.146 8 I CA -0.152 61.370 61.300 0.370 0.000 1.425 8 I CB 0.674 38.854 38.000 0.301 0.000 1.383 8 I HN 0.394 nan 8.210 nan 0.000 0.562 9 V N 7.742 127.864 119.914 0.347 0.000 2.448 9 V HA 0.587 4.705 4.120 -0.003 0.000 0.295 9 V C -0.096 176.168 176.094 0.282 0.000 1.025 9 V CA -0.511 61.964 62.300 0.291 0.000 0.859 9 V CB 1.846 33.763 31.823 0.157 0.000 0.988 9 V HN 0.530 nan 8.190 nan 0.000 0.431 10 V N 3.279 123.256 119.914 0.104 0.000 3.226 10 V HA 0.987 5.105 4.120 -0.003 0.000 0.304 10 V C -1.310 174.788 176.094 0.007 0.000 1.336 10 V CA -0.101 62.150 62.300 -0.081 0.000 1.066 10 V CB 2.673 33.954 31.823 -0.904 0.000 1.087 10 V HN 1.233 nan 8.190 nan 0.000 0.451 11 A N 2.368 125.208 122.820 0.032 0.000 2.442 11 A HA 1.007 5.325 4.320 -0.003 0.000 0.284 11 A C -0.655 177.044 177.584 0.191 0.000 1.058 11 A CA 0.199 52.324 52.037 0.146 0.000 0.738 11 A CB 1.276 20.480 19.000 0.341 0.000 1.242 11 A HN 2.131 nan 8.150 nan 0.000 0.421 12 A N 1.375 124.212 122.820 0.029 0.000 2.527 12 A HA 0.901 5.220 4.320 -0.003 0.000 0.293 12 A C 0.270 177.824 177.584 -0.050 0.000 1.117 12 A CA 0.043 52.112 52.037 0.054 0.000 0.723 12 A CB 0.972 19.942 19.000 -0.050 0.000 1.313 12 A HN 2.091 nan 8.150 nan 0.000 0.411 13 S N 0.188 115.843 115.700 -0.076 0.000 2.572 13 S HA 0.254 4.722 4.470 -0.003 0.000 0.279 13 S C 1.068 175.590 174.600 -0.130 0.000 1.341 13 S CA 0.129 58.265 58.200 -0.107 0.000 1.043 13 S CB 1.164 64.332 63.200 -0.054 0.000 0.887 13 S HN 1.624 nan 8.310 nan 0.000 0.516 14 V N 3.319 123.129 119.914 -0.173 0.000 2.287 14 V HA -0.160 3.959 4.120 -0.003 0.000 0.248 14 V C 1.917 177.914 176.094 -0.161 0.000 1.053 14 V CA 2.085 64.286 62.300 -0.164 0.000 1.027 14 V CB -0.772 30.950 31.823 -0.170 0.000 0.646 14 V HN 0.903 nan 8.190 nan 0.000 0.447 15 L N -0.023 121.066 121.223 -0.223 0.000 2.168 15 L HA 0.048 4.386 4.340 -0.003 0.000 0.203 15 L C 2.153 178.975 176.870 -0.080 0.000 1.078 15 L CA 1.544 56.284 54.840 -0.166 0.000 0.780 15 L CB -0.368 41.566 42.059 -0.208 0.000 0.939 15 L HN 0.538 nan 8.230 nan 0.000 0.451 16 S N -2.646 113.027 115.700 -0.046 0.000 2.629 16 S HA 0.131 4.600 4.470 -0.003 0.000 0.236 16 S C 0.549 175.180 174.600 0.051 0.000 1.010 16 S CA 0.031 58.238 58.200 0.011 0.000 0.981 16 S CB 0.484 63.735 63.200 0.084 0.000 0.919 16 S HN 0.230 nan 8.310 nan 0.000 0.514 17 S N 0.617 116.307 115.700 -0.015 0.000 3.711 17 S HA -0.085 4.384 4.470 -0.003 0.000 0.374 17 S C 0.552 175.128 174.600 -0.040 0.000 0.969 17 S CA 0.388 58.604 58.200 0.027 0.000 1.198 17 S CB -2.000 61.290 63.200 0.151 0.000 0.903 17 S HN 1.153 nan 8.310 nan 0.000 0.493 18 G N 0.329 108.778 108.800 -0.585 0.000 2.353 18 G HA2 0.581 4.539 3.960 -0.003 0.000 0.284 18 G HA3 0.581 4.539 3.960 -0.003 0.000 0.284 18 G C 0.776 175.271 174.900 -0.675 0.000 1.172 18 G CA -0.526 43.736 45.100 -1.396 0.000 0.854 18 G HN 0.821 nan 8.290 nan 0.000 0.485 19 I N 0.268 120.607 120.570 -0.385 0.000 4.327 19 I HA 0.525 4.693 4.170 -0.003 0.000 0.331 19 I C 0.651 176.621 176.117 -0.245 0.000 1.348 19 I CA -0.369 60.828 61.300 -0.172 0.000 1.152 19 I CB 0.965 38.968 38.000 0.005 0.000 1.151 19 I HN 0.500 nan 8.210 nan 0.000 0.410 20 G N 1.635 110.326 108.800 -0.182 0.000 2.720 20 G HA2 0.671 4.630 3.960 -0.003 0.000 0.295 20 G HA3 0.671 4.630 3.960 -0.003 0.000 0.295 20 G C -2.088 172.773 174.900 -0.066 0.000 1.437 20 G CA -0.482 44.530 45.100 -0.146 0.000 0.886 20 G HN 0.075 nan 8.290 nan 0.000 0.509 21 I N 0.368 120.884 120.570 -0.090 0.000 2.710 21 I HA 0.439 4.608 4.170 -0.003 0.000 0.290 21 I C -0.485 175.583 176.117 -0.082 0.000 1.318 21 I CA -0.539 60.718 61.300 -0.071 0.000 1.045 21 I CB 1.880 39.826 38.000 -0.090 0.000 1.307 21 I HN 0.595 nan 8.210 nan 0.000 0.424 22 N N 5.601 124.266 118.700 -0.059 0.000 2.699 22 N HA -0.203 4.536 4.740 -0.003 0.000 0.256 22 N C 1.003 176.475 175.510 -0.063 0.000 0.993 22 N CA 1.389 54.407 53.050 -0.053 0.000 0.759 22 N CB -1.235 37.219 38.487 -0.054 0.000 0.906 22 N HN 1.438 nan 8.380 nan 0.000 0.541 23 G N -1.194 107.568 108.800 -0.062 0.000 2.175 23 G HA2 -0.357 3.602 3.960 -0.003 0.000 0.265 23 G HA3 -0.357 3.602 3.960 -0.003 0.000 0.265 23 G C 0.000 174.846 174.900 -0.090 0.000 0.979 23 G CA 1.150 46.210 45.100 -0.067 0.000 0.663 23 G HN 0.618 nan 8.290 nan 0.000 0.533 24 Q N -1.249 118.484 119.800 -0.111 0.000 2.458 24 Q HA 0.717 5.055 4.340 -0.003 0.000 0.282 24 Q C 0.538 176.409 176.000 -0.216 0.000 1.106 24 Q CA -1.114 54.601 55.803 -0.147 0.000 0.814 24 Q CB 1.616 30.274 28.738 -0.134 0.000 1.425 24 Q HN 0.252 nan 8.270 nan 0.000 0.437 25 L N 2.835 123.887 121.223 -0.284 0.000 2.514 25 L HA 0.046 4.384 4.340 -0.003 0.000 0.280 25 L C -1.474 175.086 176.870 -0.516 0.000 1.223 25 L CA -0.810 53.727 54.840 -0.505 0.000 0.864 25 L CB 0.119 41.849 42.059 -0.548 0.000 1.118 25 L HN 0.545 nan 8.230 nan 0.000 0.494 26 P HA 0.056 nan 4.420 nan 0.000 0.256 26 P C -1.107 176.110 177.300 -0.138 0.000 1.384 26 P CA 0.195 63.080 63.100 -0.359 0.000 0.879 26 P CB -0.029 31.600 31.700 -0.118 0.000 1.403 27 W N -2.094 119.213 121.300 0.013 0.000 2.881 27 W HA 0.583 5.241 4.660 -0.003 0.000 0.380 27 W C -1.693 174.812 176.519 -0.023 0.000 1.170 27 W CA -1.064 56.279 57.345 -0.003 0.000 1.171 27 W CB -0.146 29.320 29.460 0.011 0.000 1.464 27 W HN -0.147 nan 8.180 nan 0.000 0.574 28 S N 0.979 116.889 115.700 0.350 0.000 2.720 28 S HA 0.744 5.213 4.470 -0.003 0.000 0.278 28 S C -1.535 173.171 174.600 0.178 0.000 1.172 28 S CA -0.663 57.675 58.200 0.229 0.000 1.019 28 S CB 0.448 63.692 63.200 0.074 0.000 1.049 28 S HN 0.677 nan 8.310 nan 0.000 0.483 29 I N 4.157 124.818 120.570 0.152 0.000 2.476 29 I HA 0.241 4.409 4.170 -0.003 0.000 0.281 29 I C 1.343 177.459 176.117 -0.003 0.000 1.040 29 I CA -0.765 60.522 61.300 -0.020 0.000 1.094 29 I CB 2.099 39.942 38.000 -0.261 0.000 1.219 29 I HN 0.871 nan 8.210 nan 0.000 0.450 30 S N 3.272 118.980 115.700 0.015 0.000 2.368 30 S HA -0.191 4.278 4.470 -0.003 0.000 0.225 30 S C 1.426 176.055 174.600 0.049 0.000 1.030 30 S CA 1.179 59.401 58.200 0.036 0.000 0.999 30 S CB -0.148 63.075 63.200 0.038 0.000 0.844 30 S HN 0.667 nan 8.310 nan 0.000 0.459 31 E N 1.713 121.934 120.200 0.035 0.000 2.130 31 E HA -0.147 4.202 4.350 -0.003 0.000 0.196 31 E C 1.758 178.453 176.600 0.158 0.000 0.998 31 E CA 1.339 57.794 56.400 0.091 0.000 0.806 31 E CB -0.488 29.300 29.700 0.147 0.000 0.738 31 E HN 0.682 nan 8.360 nan 0.000 0.459 32 D N 0.098 120.542 120.400 0.074 0.000 2.104 32 D HA -0.158 4.481 4.640 -0.003 0.000 0.194 32 D C 1.730 178.211 176.300 0.301 0.000 0.994 32 D CA 1.082 55.214 54.000 0.219 0.000 0.830 32 D CB -0.093 40.765 40.800 0.097 0.000 0.959 32 D HN 0.170 nan 8.370 nan 0.000 0.452 33 L N -0.187 121.145 121.223 0.182 0.000 2.056 33 L HA -0.088 4.250 4.340 -0.003 0.000 0.207 33 L C 2.665 179.648 176.870 0.188 0.000 1.078 33 L CA 0.938 55.875 54.840 0.161 0.000 0.749 33 L CB -0.426 41.668 42.059 0.059 0.000 0.901 33 L HN 0.007 nan 8.230 nan 0.000 0.433 34 K N -0.286 120.198 120.400 0.140 0.000 2.059 34 K HA -0.269 4.049 4.320 -0.003 0.000 0.212 34 K C 2.037 178.697 176.600 0.100 0.000 1.050 34 K CA 2.081 58.430 56.287 0.103 0.000 0.927 34 K CB -0.325 32.223 32.500 0.081 0.000 0.714 34 K HN 0.090 nan 8.250 nan 0.000 0.447 35 F N 0.786 120.716 119.950 -0.032 0.000 2.031 35 F HA -0.233 4.292 4.527 -0.003 0.000 0.295 35 F C 2.057 177.798 175.800 -0.099 0.000 1.133 35 F CA 1.465 59.381 58.000 -0.140 0.000 1.188 35 F CB -0.840 38.016 39.000 -0.241 0.000 0.974 35 F HN 0.018 nan 8.300 nan 0.000 0.473 36 F N 0.611 120.497 119.950 -0.106 0.000 2.111 36 F HA -0.334 4.192 4.527 -0.003 0.000 0.300 36 F C 2.711 178.298 175.800 -0.354 0.000 1.088 36 F CA 2.184 60.030 58.000 -0.257 0.000 1.243 36 F CB -1.123 37.846 39.000 -0.051 0.000 0.996 36 F HN 0.195 nan 8.300 nan 0.000 0.483 37 S N 0.181 115.897 115.700 0.026 0.000 2.349 37 S HA -0.210 4.259 4.470 -0.003 0.000 0.216 37 S C 2.227 176.668 174.600 -0.266 0.000 1.033 37 S CA 1.453 59.610 58.200 -0.073 0.000 1.021 37 S CB -0.503 62.724 63.200 0.045 0.000 0.968 37 S HN 0.404 nan 8.310 nan 0.000 0.426 38 K N 1.048 121.310 120.400 -0.230 0.000 2.107 38 K HA -0.180 4.139 4.320 -0.003 0.000 0.211 38 K C 2.164 178.534 176.600 -0.383 0.000 1.049 38 K CA 1.926 58.066 56.287 -0.245 0.000 0.927 38 K CB -0.775 31.610 32.500 -0.192 0.000 0.714 38 K HN 0.808 nan 8.250 nan 0.000 0.452 39 I N -0.918 119.268 120.570 -0.641 0.000 3.251 39 I HA -0.085 4.083 4.170 -0.003 0.000 0.277 39 I C 1.786 177.334 176.117 -0.949 0.000 1.268 39 I CA 1.175 62.005 61.300 -0.785 0.000 1.449 39 I CB -0.079 37.221 38.000 -1.168 0.000 1.083 39 I HN -0.009 nan 8.210 nan 0.000 0.464 40 T N -2.728 111.222 114.554 -1.006 0.000 3.044 40 T HA 0.160 4.508 4.350 -0.003 0.000 0.255 40 T C 1.335 175.831 174.700 -0.338 0.000 1.073 40 T CA 0.750 62.230 62.100 -1.035 0.000 1.125 40 T CB -0.781 67.415 68.868 -1.120 0.000 0.908 40 T HN 0.403 nan 8.240 nan 0.000 0.480 41 N N 1.511 120.041 118.700 -0.284 0.000 2.521 41 N HA 0.098 4.836 4.740 -0.003 0.000 0.188 41 N C 0.152 175.608 175.510 -0.091 0.000 1.146 41 N CA -0.144 52.827 53.050 -0.131 0.000 0.893 41 N CB -0.117 38.302 38.487 -0.113 0.000 0.975 41 N HN 0.279 nan 8.380 nan 0.000 0.451 42 N N 1.837 120.468 118.700 -0.115 0.000 2.420 42 N HA 0.049 4.787 4.740 -0.003 0.000 0.262 42 N C -1.086 174.425 175.510 0.001 0.000 1.144 42 N CA -0.041 52.970 53.050 -0.065 0.000 0.952 42 N CB 0.304 38.732 38.487 -0.098 0.000 1.081 42 N HN 0.164 nan 8.380 nan 0.000 0.480 43 K N 1.020 121.415 120.400 -0.008 0.000 2.508 43 K HA 0.483 4.801 4.320 -0.003 0.000 0.260 43 K C -0.452 176.143 176.600 -0.008 0.000 0.949 43 K CA -0.899 55.387 56.287 -0.001 0.000 0.834 43 K CB 0.717 33.217 32.500 -0.000 0.000 1.365 43 K HN 0.274 nan 8.250 nan 0.000 0.437 44 C N 0.114 119.409 119.300 -0.009 0.000 2.668 44 C HA 0.082 4.541 4.460 -0.003 0.000 0.283 44 C C 0.537 175.521 174.990 -0.011 0.000 1.317 44 C CA 0.660 59.672 59.018 -0.011 0.000 1.696 44 C CB -0.516 27.216 27.740 -0.013 0.000 2.138 44 C HN 0.927 nan 8.230 nan 0.000 0.520 45 D N 1.134 121.527 120.400 -0.012 0.000 2.374 45 D HA 0.069 4.707 4.640 -0.003 0.000 0.240 45 D C 1.238 177.533 176.300 -0.009 0.000 1.229 45 D CA 0.272 54.266 54.000 -0.011 0.000 0.895 45 D CB 1.012 41.803 40.800 -0.014 0.000 1.046 45 D HN 0.489 nan 8.370 nan 0.000 0.498 46 S N 3.029 118.725 115.700 -0.007 0.000 2.402 46 S HA -0.236 4.232 4.470 -0.003 0.000 0.233 46 S C 1.326 175.924 174.600 -0.004 0.000 1.030 46 S CA 0.967 59.164 58.200 -0.006 0.000 1.003 46 S CB -0.336 62.861 63.200 -0.005 0.000 0.813 46 S HN 0.590 nan 8.310 nan 0.000 0.477 47 N N 0.965 119.662 118.700 -0.005 0.000 2.461 47 N HA 0.117 4.855 4.740 -0.003 0.000 0.188 47 N C 0.166 175.673 175.510 -0.005 0.000 1.134 47 N CA 0.291 53.338 53.050 -0.005 0.000 0.878 47 N CB 0.185 38.669 38.487 -0.005 0.000 0.972 47 N HN 0.475 nan 8.380 nan 0.000 0.456 48 K N 0.548 120.944 120.400 -0.007 0.000 2.280 48 K HA 0.498 4.816 4.320 -0.003 0.000 0.234 48 K C -0.546 176.052 176.600 -0.004 0.000 1.028 48 K CA -0.568 55.715 56.287 -0.008 0.000 0.882 48 K CB 1.702 34.194 32.500 -0.014 0.000 1.194 48 K HN -0.177 nan 8.250 nan 0.000 0.458 49 K N 0.999 121.397 120.400 -0.004 0.000 2.542 49 K HA 0.286 4.604 4.320 -0.003 0.000 0.259 49 K C -1.275 175.329 176.600 0.007 0.000 0.932 49 K CA -0.919 55.371 56.287 0.004 0.000 0.820 49 K CB 1.765 34.270 32.500 0.008 0.000 1.345 49 K HN 0.427 nan 8.250 nan 0.000 0.432 50 N N 0.977 119.695 118.700 0.030 0.000 2.529 50 N HA 0.349 5.088 4.740 -0.003 0.000 0.278 50 N C -1.009 174.541 175.510 0.067 0.000 1.146 50 N CA -0.062 53.021 53.050 0.056 0.000 0.980 50 N CB 1.622 40.222 38.487 0.188 0.000 1.124 50 N HN 0.644 nan 8.380 nan 0.000 0.458 51 A N 2.708 125.552 122.820 0.039 0.000 2.317 51 A HA 0.663 4.981 4.320 -0.003 0.000 0.327 51 A C -0.561 177.080 177.584 0.094 0.000 1.178 51 A CA -0.653 51.409 52.037 0.041 0.000 0.817 51 A CB 0.465 19.464 19.000 -0.002 0.000 1.189 51 A HN 0.601 nan 8.150 nan 0.000 0.489 52 L N 3.659 124.939 121.223 0.095 0.000 2.342 52 L HA 0.468 4.806 4.340 -0.003 0.000 0.276 52 L C -0.886 176.034 176.870 0.083 0.000 0.997 52 L CA -0.250 54.670 54.840 0.134 0.000 0.838 52 L CB 1.091 43.246 42.059 0.161 0.000 1.224 52 L HN 0.564 nan 8.230 nan 0.000 0.416 53 I N 5.268 125.895 120.570 0.094 0.000 2.325 53 I HA 0.388 4.557 4.170 -0.003 0.000 0.291 53 I C 0.156 176.301 176.117 0.047 0.000 1.019 53 I CA -0.092 61.241 61.300 0.056 0.000 1.302 53 I CB 1.102 39.137 38.000 0.058 0.000 1.401 53 I HN 0.648 nan 8.210 nan 0.000 0.485 54 M N 4.418 124.024 119.600 0.010 0.000 2.550 54 M HA 0.685 5.164 4.480 -0.003 0.000 0.292 54 M C 0.083 176.382 176.300 -0.002 0.000 1.221 54 M CA -0.802 54.499 55.300 0.001 0.000 0.873 54 M CB 1.604 34.228 32.600 0.040 0.000 1.727 54 M HN 0.449 nan 8.290 nan 0.000 0.459 55 G N 0.830 109.617 108.800 -0.022 0.000 2.732 55 G HA2 0.105 4.063 3.960 -0.003 0.000 0.244 55 G HA3 0.105 4.063 3.960 -0.003 0.000 0.244 55 G C 0.385 175.324 174.900 0.066 0.000 1.226 55 G CA -0.338 44.765 45.100 0.005 0.000 0.860 55 G HN 0.959 nan 8.290 nan 0.000 0.583 56 R N -0.035 120.513 120.500 0.079 0.000 2.073 56 R HA -0.027 4.311 4.340 -0.003 0.000 0.229 56 R C 2.453 178.842 176.300 0.148 0.000 1.120 56 R CA 1.295 57.481 56.100 0.143 0.000 0.967 56 R CB -0.312 30.052 30.300 0.107 0.000 0.862 56 R HN 0.605 nan 8.270 nan 0.000 0.436 57 K N -0.428 120.016 120.400 0.073 0.000 2.074 57 K HA -0.121 4.197 4.320 -0.003 0.000 0.209 57 K C 1.959 178.579 176.600 0.033 0.000 1.048 57 K CA 2.153 58.461 56.287 0.035 0.000 0.926 57 K CB -0.167 32.339 32.500 0.009 0.000 0.713 57 K HN 0.223 nan 8.250 nan 0.000 0.444 58 T N 0.435 115.020 114.554 0.053 0.000 2.821 58 T HA -0.179 4.169 4.350 -0.003 0.000 0.267 58 T C 1.222 176.015 174.700 0.155 0.000 1.046 58 T CA 0.918 63.050 62.100 0.053 0.000 1.139 58 T CB -0.248 68.633 68.868 0.022 0.000 0.871 58 T HN 0.476 nan 8.240 nan 0.000 0.454 59 W N 2.098 123.375 121.300 -0.037 0.000 2.355 59 W HA -0.176 4.482 4.660 -0.003 0.000 0.309 59 W C 1.427 177.927 176.519 -0.032 0.000 1.206 59 W CA 0.734 58.064 57.345 -0.025 0.000 1.284 59 W CB -0.034 29.421 29.460 -0.010 0.000 1.145 59 W HN 0.199 nan 8.180 nan 0.000 0.502 60 D N 0.140 120.511 120.400 -0.049 0.000 2.221 60 D HA -0.155 4.484 4.640 -0.003 0.000 0.204 60 D C 2.235 178.427 176.300 -0.180 0.000 0.982 60 D CA 1.470 55.357 54.000 -0.189 0.000 0.857 60 D CB -0.440 40.309 40.800 -0.086 0.000 0.934 60 D HN 0.058 nan 8.370 nan 0.000 0.475 61 S N 0.041 115.675 115.700 -0.109 0.000 2.423 61 S HA -0.041 4.427 4.470 -0.003 0.000 0.231 61 S C 1.832 176.352 174.600 -0.134 0.000 1.014 61 S CA 0.456 58.591 58.200 -0.108 0.000 0.965 61 S CB 0.038 63.190 63.200 -0.080 0.000 0.785 61 S HN 0.338 nan 8.310 nan 0.000 0.495 62 I N 0.412 120.886 120.570 -0.160 0.000 3.875 62 I HA 0.305 4.474 4.170 -0.003 0.000 0.329 62 I C 1.303 177.270 176.117 -0.250 0.000 1.295 62 I CA 0.073 61.275 61.300 -0.164 0.000 1.129 62 I CB -0.415 37.537 38.000 -0.080 0.000 1.008 62 I HN 0.247 nan 8.210 nan 0.000 0.413 63 G N 2.360 110.971 108.800 -0.315 0.000 2.246 63 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.273 63 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.273 63 G C 0.528 175.124 174.900 -0.506 0.000 1.055 63 G CA 0.109 45.010 45.100 -0.331 0.000 0.851 63 G HN 0.527 nan 8.290 nan 0.000 0.500 64 R N -1.982 117.935 120.500 -0.971 0.000 3.405 64 R HA -0.189 4.149 4.340 -0.003 0.000 0.258 64 R C 0.584 176.400 176.300 -0.808 0.000 1.030 64 R CA 1.191 56.274 56.100 -1.694 0.000 0.691 64 R CB -0.816 28.850 30.300 -1.058 0.000 1.093 64 R HN 0.481 nan 8.270 nan 0.000 0.448 65 R N 1.123 121.348 120.500 -0.459 0.000 2.207 65 R HA 0.233 4.571 4.340 -0.003 0.000 0.334 65 R C -2.129 174.279 176.300 0.181 0.000 1.013 65 R CA -1.977 54.082 56.100 -0.068 0.000 0.858 65 R CB 0.893 31.153 30.300 -0.067 0.000 1.094 65 R HN -0.045 nan 8.270 nan 0.000 0.457 66 P HA -0.025 nan 4.420 nan 0.000 0.264 66 P C -0.426 176.972 177.300 0.162 0.000 1.183 66 P CA 0.266 63.511 63.100 0.242 0.000 0.763 66 P CB 0.520 32.317 31.700 0.163 0.000 0.807 67 L N 3.367 124.685 121.223 0.158 0.000 2.276 67 L HA 0.273 4.611 4.340 -0.003 0.000 0.286 67 L C 0.978 177.900 176.870 0.087 0.000 1.061 67 L CA -0.677 54.239 54.840 0.127 0.000 0.807 67 L CB 0.695 42.849 42.059 0.160 0.000 1.177 67 L HN 0.303 nan 8.230 nan 0.000 0.429 68 K N 4.631 125.071 120.400 0.067 0.000 2.472 68 K HA -0.033 4.286 4.320 -0.003 0.000 0.280 68 K C 0.487 177.107 176.600 0.033 0.000 1.028 68 K CA 0.273 56.587 56.287 0.045 0.000 1.045 68 K CB 0.166 32.688 32.500 0.036 0.000 0.902 68 K HN 0.753 nan 8.250 nan 0.000 0.478 69 N N 1.576 120.292 118.700 0.027 0.000 2.753 69 N HA -0.240 4.498 4.740 -0.003 0.000 0.251 69 N C -0.516 175.006 175.510 0.020 0.000 1.097 69 N CA 1.150 54.211 53.050 0.019 0.000 0.786 69 N CB -0.922 37.571 38.487 0.010 0.000 1.137 69 N HN 0.591 nan 8.380 nan 0.000 0.566 70 R N -0.203 120.314 120.500 0.030 0.000 2.922 70 R HA 0.725 5.063 4.340 -0.003 0.000 0.256 70 R C -0.417 175.902 176.300 0.031 0.000 1.138 70 R CA -0.724 55.396 56.100 0.034 0.000 0.995 70 R CB 1.499 31.825 30.300 0.043 0.000 1.226 70 R HN 0.010 nan 8.270 nan 0.000 0.481 71 I N 2.861 123.448 120.570 0.029 0.000 2.420 71 I HA 0.291 4.459 4.170 -0.003 0.000 0.282 71 I C -0.290 175.821 176.117 -0.010 0.000 1.019 71 I CA -0.575 60.730 61.300 0.009 0.000 1.130 71 I CB 1.144 39.152 38.000 0.012 0.000 1.262 71 I HN 0.358 nan 8.210 nan 0.000 0.454 72 I N 6.639 127.169 120.570 -0.066 0.000 2.836 72 I HA 0.166 4.334 4.170 -0.003 0.000 0.285 72 I C 0.110 176.112 176.117 -0.192 0.000 1.174 72 I CA -0.109 61.090 61.300 -0.169 0.000 1.405 72 I CB 1.153 38.905 38.000 -0.413 0.000 1.385 72 I HN 0.161 nan 8.210 nan 0.000 0.594 73 V N 6.128 125.937 119.914 -0.175 0.000 2.559 73 V HA 0.245 4.363 4.120 -0.003 0.000 0.289 73 V C -0.157 175.878 176.094 -0.098 0.000 1.036 73 V CA -0.533 61.723 62.300 -0.074 0.000 0.887 73 V CB 2.139 34.001 31.823 0.065 0.000 1.022 73 V HN 0.464 nan 8.190 nan 0.000 0.442 74 V N 6.023 125.837 119.914 -0.166 0.000 2.532 74 V HA 0.564 4.682 4.120 -0.003 0.000 0.295 74 V C -0.432 175.661 176.094 -0.001 0.000 1.041 74 V CA -0.651 61.555 62.300 -0.157 0.000 0.926 74 V CB 2.072 33.708 31.823 -0.311 0.000 0.992 74 V HN 0.641 nan 8.190 nan 0.000 0.457 75 I N 3.613 124.201 120.570 0.029 0.000 2.382 75 I HA 0.596 4.764 4.170 -0.003 0.000 0.285 75 I C 0.056 176.205 176.117 0.054 0.000 1.007 75 I CA 0.759 62.101 61.300 0.069 0.000 1.142 75 I CB 1.537 39.573 38.000 0.060 0.000 1.289 75 I HN 0.690 nan 8.210 nan 0.000 0.453 76 S N 2.810 118.544 115.700 0.056 0.000 2.638 76 S HA 0.585 5.053 4.470 -0.003 0.000 0.274 76 S C 0.695 175.320 174.600 0.042 0.000 1.157 76 S CA 0.042 58.271 58.200 0.048 0.000 0.826 76 S CB 1.288 64.521 63.200 0.055 0.000 1.139 76 S HN 0.524 nan 8.310 nan 0.000 0.474 77 S N 1.402 117.122 115.700 0.034 0.000 2.427 77 S HA 0.035 4.503 4.470 -0.003 0.000 0.224 77 S C 1.635 176.248 174.600 0.022 0.000 1.047 77 S CA 0.916 59.133 58.200 0.028 0.000 0.953 77 S CB -0.537 62.677 63.200 0.024 0.000 0.824 77 S HN 0.860 nan 8.310 nan 0.000 0.502 78 S N 1.017 116.732 115.700 0.023 0.000 2.497 78 S HA 0.332 4.800 4.470 -0.003 0.000 0.221 78 S C 0.590 175.202 174.600 0.021 0.000 1.037 78 S CA -0.524 57.688 58.200 0.019 0.000 0.920 78 S CB -0.739 62.472 63.200 0.018 0.000 0.800 78 S HN 0.421 nan 8.310 nan 0.000 0.505 79 L N 3.400 124.642 121.223 0.031 0.000 2.559 79 L HA 0.170 4.508 4.340 -0.003 0.000 0.282 79 L C -2.575 174.305 176.870 0.017 0.000 1.232 79 L CA -1.413 53.451 54.840 0.040 0.000 0.885 79 L CB 0.364 42.464 42.059 0.069 0.000 1.131 79 L HN 0.080 nan 8.230 nan 0.000 0.498 80 P HA 0.121 nan 4.420 nan 0.000 0.276 80 P C -1.240 176.050 177.300 -0.017 0.000 1.235 80 P CA -0.241 62.860 63.100 0.001 0.000 0.772 80 P CB 0.646 32.352 31.700 0.011 0.000 0.871 81 Q N 1.523 121.296 119.800 -0.044 0.000 3.179 81 Q HA 0.039 4.377 4.340 -0.003 0.000 0.328 81 Q C 0.215 176.183 176.000 -0.053 0.000 1.336 81 Q CA 0.080 55.837 55.803 -0.076 0.000 0.939 81 Q CB -0.643 28.028 28.738 -0.110 0.000 1.658 81 Q HN 0.416 nan 8.270 nan 0.000 0.486 82 D N 0.565 120.949 120.400 -0.027 0.000 2.458 82 D HA -0.095 4.544 4.640 -0.003 0.000 0.243 82 D C 0.153 176.440 176.300 -0.022 0.000 1.146 82 D CA 0.291 54.283 54.000 -0.014 0.000 0.877 82 D CB 1.121 41.926 40.800 0.009 0.000 1.176 82 D HN 0.282 nan 8.370 nan 0.000 0.461 83 E N 2.817 123.005 120.200 -0.020 0.000 2.400 83 E HA -0.007 4.341 4.350 -0.003 0.000 0.195 83 E C 1.802 178.398 176.600 -0.008 0.000 1.012 83 E CA 0.391 56.779 56.400 -0.021 0.000 0.875 83 E CB -0.022 29.667 29.700 -0.020 0.000 0.859 83 E HN 0.664 nan 8.360 nan 0.000 0.498 84 A N 1.950 124.771 122.820 0.001 0.000 1.903 84 A HA -0.189 4.129 4.320 -0.003 0.000 0.219 84 A C 1.353 178.944 177.584 0.013 0.000 1.191 84 A CA 1.376 53.417 52.037 0.008 0.000 0.638 84 A CB -0.327 18.681 19.000 0.013 0.000 0.823 84 A HN 0.055 nan 8.150 nan 0.000 0.451 85 D N -0.991 119.421 120.400 0.019 0.000 2.339 85 D HA 0.350 4.988 4.640 -0.003 0.000 0.241 85 D C -1.830 174.475 176.300 0.008 0.000 1.183 85 D CA -1.898 52.118 54.000 0.026 0.000 0.859 85 D CB 1.346 42.178 40.800 0.053 0.000 1.067 85 D HN 0.101 nan 8.370 nan 0.000 0.484 86 P HA 0.036 nan 4.420 nan 0.000 0.226 86 P C 0.492 177.790 177.300 -0.004 0.000 1.161 86 P CA 0.272 63.370 63.100 -0.003 0.000 0.804 86 P CB 0.433 32.134 31.700 0.002 0.000 0.829 87 N N -0.310 118.394 118.700 0.007 0.000 2.575 87 N HA 0.041 4.779 4.740 -0.003 0.000 0.192 87 N C -0.071 175.424 175.510 -0.024 0.000 1.200 87 N CA 0.458 53.511 53.050 0.006 0.000 0.897 87 N CB -0.177 38.328 38.487 0.030 0.000 0.990 87 N HN 0.087 nan 8.380 nan 0.000 0.449 88 V N -0.686 119.201 119.914 -0.046 0.000 3.012 88 V HA 0.598 4.717 4.120 -0.003 0.000 0.307 88 V C -0.725 175.301 176.094 -0.114 0.000 1.166 88 V CA -1.081 61.145 62.300 -0.124 0.000 0.974 88 V CB 2.543 34.295 31.823 -0.119 0.000 1.040 88 V HN -0.186 nan 8.190 nan 0.000 0.428 89 V N 3.520 123.337 119.914 -0.161 0.000 3.098 89 V HA 0.817 4.935 4.120 -0.003 0.000 0.294 89 V C -1.668 174.293 176.094 -0.222 0.000 1.351 89 V CA -0.245 61.946 62.300 -0.181 0.000 0.999 89 V CB 2.307 34.032 31.823 -0.163 0.000 1.104 89 V HN 0.711 nan 8.190 nan 0.000 0.438 90 V N 4.645 124.375 119.914 -0.308 0.000 3.093 90 V HA 0.805 4.923 4.120 -0.003 0.000 0.320 90 V C -0.600 175.214 176.094 -0.467 0.000 1.093 90 V CA -0.480 61.675 62.300 -0.240 0.000 1.016 90 V CB 1.851 33.586 31.823 -0.147 0.000 1.096 90 V HN 0.864 nan 8.190 nan 0.000 0.452 91 F N 0.139 120.071 119.950 -0.031 0.000 2.662 91 F HA 0.577 5.102 4.527 -0.003 0.000 0.312 91 F C 0.788 176.584 175.800 -0.007 0.000 1.113 91 F CA -0.861 57.131 58.000 -0.014 0.000 0.951 91 F CB 1.907 40.903 39.000 -0.007 0.000 1.344 91 F HN 0.172 nan 8.300 nan 0.000 0.462 92 R N 0.862 121.493 120.500 0.219 0.000 2.237 92 R HA 0.203 4.541 4.340 -0.003 0.000 0.195 92 R C -0.335 176.021 176.300 0.092 0.000 0.956 92 R CA 0.388 56.556 56.100 0.112 0.000 1.029 92 R CB -0.437 29.914 30.300 0.085 0.000 0.972 92 R HN 0.781 nan 8.270 nan 0.000 0.493 93 N N -1.192 117.573 118.700 0.108 0.000 2.927 93 N HA -0.038 4.700 4.740 -0.003 0.000 0.248 93 N C 0.357 175.888 175.510 0.036 0.000 1.443 93 N CA -0.589 52.493 53.050 0.054 0.000 0.870 93 N CB 0.682 39.187 38.487 0.030 0.000 1.444 93 N HN -0.164 nan 8.380 nan 0.000 0.519 94 L N 1.083 122.300 121.223 -0.011 0.000 1.994 94 L HA 0.014 4.352 4.340 -0.003 0.000 0.208 94 L C 2.351 179.207 176.870 -0.022 0.000 1.071 94 L CA 2.413 57.231 54.840 -0.037 0.000 0.745 94 L CB -1.296 40.708 42.059 -0.091 0.000 0.892 94 L HN 0.944 nan 8.230 nan 0.000 0.431 95 E N -0.645 119.543 120.200 -0.020 0.000 2.065 95 E HA -0.309 4.040 4.350 -0.003 0.000 0.201 95 E C 1.885 178.532 176.600 0.078 0.000 1.016 95 E CA 2.021 58.500 56.400 0.131 0.000 0.818 95 E CB -0.225 29.539 29.700 0.108 0.000 0.749 95 E HN 0.574 nan 8.360 nan 0.000 0.453 96 D N -0.298 120.093 120.400 -0.015 0.000 2.149 96 D HA -0.144 4.494 4.640 -0.003 0.000 0.198 96 D C 2.091 178.097 176.300 -0.490 0.000 0.990 96 D CA 1.500 55.440 54.000 -0.100 0.000 0.839 96 D CB -0.316 40.519 40.800 0.059 0.000 0.948 96 D HN 0.306 nan 8.370 nan 0.000 0.460 97 S N -0.336 114.990 115.700 -0.624 0.000 2.500 97 S HA -0.080 4.389 4.470 -0.003 0.000 0.239 97 S C 1.041 175.313 174.600 -0.547 0.000 0.989 97 S CA 0.271 57.844 58.200 -1.045 0.000 0.951 97 S CB -0.045 62.886 63.200 -0.449 0.000 0.759 97 S HN 0.157 nan 8.310 nan 0.000 0.523 98 I N 1.241 121.651 120.570 -0.266 0.000 2.693 98 I HA 0.387 4.556 4.170 -0.003 0.000 0.303 98 I C 0.621 176.634 176.117 -0.174 0.000 1.025 98 I CA -0.128 61.075 61.300 -0.162 0.000 1.086 98 I CB 2.087 40.051 38.000 -0.059 0.000 1.268 98 I HN 0.388 nan 8.210 nan 0.000 0.440 99 E N 2.005 122.109 120.200 -0.161 0.000 4.237 99 E HA -0.226 4.122 4.350 -0.003 0.000 0.419 99 E C 0.050 176.594 176.600 -0.094 0.000 0.533 99 E CA 1.106 57.435 56.400 -0.118 0.000 1.471 99 E CB -1.713 27.925 29.700 -0.104 0.000 1.941 99 E HN 0.699 nan 8.360 nan 0.000 0.338 100 N N 1.418 120.048 118.700 -0.116 0.000 2.247 100 N HA -0.168 4.570 4.740 -0.003 0.000 0.189 100 N C 1.608 177.071 175.510 -0.078 0.000 1.009 100 N CA 1.887 54.891 53.050 -0.077 0.000 0.872 100 N CB -0.200 38.237 38.487 -0.084 0.000 0.980 100 N HN 0.378 nan 8.380 nan 0.000 0.436 101 L N 1.248 122.411 121.223 -0.101 0.000 1.973 101 L HA -0.150 4.188 4.340 -0.003 0.000 0.208 101 L C 2.765 179.591 176.870 -0.073 0.000 1.073 101 L CA 1.160 55.941 54.840 -0.098 0.000 0.746 101 L CB -0.747 41.236 42.059 -0.128 0.000 0.891 101 L HN 0.205 nan 8.230 nan 0.000 0.433 102 M N 0.702 120.260 119.600 -0.069 0.000 2.192 102 M HA -0.183 4.296 4.480 -0.003 0.000 0.259 102 M C 0.757 177.036 176.300 -0.035 0.000 1.071 102 M CA 1.955 57.226 55.300 -0.048 0.000 1.082 102 M CB -1.072 31.504 32.600 -0.040 0.000 1.373 102 M HN 0.526 nan 8.290 nan 0.000 0.408 103 N N -1.027 117.653 118.700 -0.032 0.000 2.577 103 N HA 0.314 5.052 4.740 -0.003 0.000 0.285 103 N C -1.271 174.230 175.510 -0.015 0.000 1.309 103 N CA -0.481 52.559 53.050 -0.015 0.000 0.798 103 N CB 1.296 39.784 38.487 0.001 0.000 1.463 103 N HN 0.153 nan 8.380 nan 0.000 0.518 104 D N -0.375 120.021 120.400 -0.005 0.000 3.278 104 D HA -0.110 4.529 4.640 -0.003 0.000 0.233 104 D C -0.694 175.597 176.300 -0.015 0.000 1.149 104 D CA 0.622 54.619 54.000 -0.005 0.000 0.957 104 D CB -0.687 40.114 40.800 0.002 0.000 0.913 104 D HN 0.517 nan 8.370 nan 0.000 0.409 105 D N -0.437 119.954 120.400 -0.015 0.000 2.403 105 D HA -0.098 4.540 4.640 -0.003 0.000 0.227 105 D C 1.759 178.048 176.300 -0.018 0.000 0.995 105 D CA 1.154 55.142 54.000 -0.019 0.000 0.928 105 D CB -0.070 40.720 40.800 -0.017 0.000 0.887 105 D HN 0.523 nan 8.370 nan 0.000 0.529 106 S N -0.243 115.449 115.700 -0.014 0.000 2.446 106 S HA -0.021 4.447 4.470 -0.003 0.000 0.225 106 S C 0.982 175.572 174.600 -0.017 0.000 1.016 106 S CA -0.171 58.022 58.200 -0.012 0.000 0.943 106 S CB 0.030 63.226 63.200 -0.006 0.000 0.786 106 S HN 0.026 nan 8.310 nan 0.000 0.508 107 I N 3.032 123.589 120.570 -0.021 0.000 2.357 107 I HA 0.237 4.405 4.170 -0.003 0.000 0.300 107 I C 1.331 177.416 176.117 -0.053 0.000 1.159 107 I CA -0.455 60.824 61.300 -0.034 0.000 1.339 107 I CB -0.201 37.780 38.000 -0.031 0.000 1.458 107 I HN 0.272 nan 8.210 nan 0.000 0.577 108 E N 4.809 124.975 120.200 -0.057 0.000 2.006 108 E HA -0.051 4.298 4.350 -0.003 0.000 0.192 108 E C 0.171 176.704 176.600 -0.112 0.000 0.993 108 E CA 1.030 57.388 56.400 -0.069 0.000 0.808 108 E CB 0.331 29.999 29.700 -0.053 0.000 0.764 108 E HN 0.670 nan 8.360 nan 0.000 0.449 109 N N -0.235 118.364 118.700 -0.168 0.000 2.312 109 N HA 0.386 5.125 4.740 -0.003 0.000 0.296 109 N C -1.045 174.217 175.510 -0.414 0.000 1.193 109 N CA -0.527 52.338 53.050 -0.308 0.000 0.773 109 N CB 2.060 40.296 38.487 -0.419 0.000 1.435 109 N HN -0.039 nan 8.380 nan 0.000 0.484 110 I N 1.140 121.434 120.570 -0.459 0.000 2.382 110 I HA 0.366 4.534 4.170 -0.003 0.000 0.286 110 I C -1.067 174.798 176.117 -0.419 0.000 1.002 110 I CA -0.649 60.439 61.300 -0.354 0.000 1.135 110 I CB 0.692 38.593 38.000 -0.164 0.000 1.288 110 I HN 0.314 nan 8.210 nan 0.000 0.448 111 F N 5.480 125.423 119.950 -0.012 0.000 2.408 111 F HA 0.467 4.992 4.527 -0.003 0.000 0.344 111 F C 0.217 176.055 175.800 0.064 0.000 1.112 111 F CA -0.920 57.082 58.000 0.003 0.000 1.096 111 F CB 1.447 40.380 39.000 -0.112 0.000 1.129 111 F HN 0.027 nan 8.300 nan 0.000 0.486 112 V N 3.070 123.167 119.914 0.306 0.000 2.350 112 V HA 0.158 4.276 4.120 -0.003 0.000 0.276 112 V C -0.070 176.218 176.094 0.325 0.000 1.028 112 V CA -0.271 62.189 62.300 0.266 0.000 0.860 112 V CB 1.102 33.087 31.823 0.270 0.000 0.990 112 V HN 1.080 nan 8.190 nan 0.000 0.453 113 C N 3.636 123.056 119.300 0.200 0.000 3.491 113 C HA 0.673 5.131 4.460 -0.003 0.000 0.298 113 C C 1.244 176.242 174.990 0.014 0.000 1.424 113 C CA 0.415 59.575 59.018 0.236 0.000 1.772 113 C CB -0.914 26.993 27.740 0.278 0.000 2.447 113 C HN 1.247 nan 8.230 nan 0.000 0.670 114 G N -0.064 108.566 108.800 -0.283 0.000 2.384 114 G HA2 0.425 4.383 3.960 -0.003 0.000 0.204 114 G HA3 0.425 4.383 3.960 -0.003 0.000 0.204 114 G C -0.120 174.352 174.900 -0.714 0.000 1.237 114 G CA -0.154 44.251 45.100 -1.159 0.000 1.060 114 G HN 1.752 nan 8.290 nan 0.000 0.514 115 G N -1.193 107.167 108.800 -0.733 0.000 3.209 115 G HA2 0.335 4.293 3.960 -0.003 0.000 0.686 115 G HA3 0.335 4.293 3.960 -0.003 0.000 0.686 115 G C 0.462 175.295 174.900 -0.111 0.000 1.065 115 G CA 0.833 45.786 45.100 -0.245 0.000 0.812 115 G HN 1.594 nan 8.290 nan 0.000 0.573 116 E N 0.546 120.795 120.200 0.083 0.000 2.171 116 E HA -0.139 4.210 4.350 -0.003 0.000 0.197 116 E C 1.830 178.498 176.600 0.115 0.000 0.997 116 E CA 1.390 57.904 56.400 0.190 0.000 0.810 116 E CB -0.083 29.722 29.700 0.173 0.000 0.738 116 E HN 1.066 nan 8.360 nan 0.000 0.467 117 S N 0.105 115.834 115.700 0.049 0.000 2.411 117 S HA 0.277 4.746 4.470 -0.003 0.000 0.304 117 S C 0.567 175.163 174.600 -0.007 0.000 1.098 117 S CA -0.081 58.133 58.200 0.023 0.000 1.068 117 S CB 0.974 64.182 63.200 0.014 0.000 1.032 117 S HN 0.470 nan 8.310 nan 0.000 0.511 118 I N 1.352 121.929 120.570 0.012 0.000 3.185 118 I HA -0.233 3.936 4.170 -0.003 0.000 0.292 118 I C -0.030 176.132 176.117 0.074 0.000 0.457 118 I CA 0.366 61.663 61.300 -0.005 0.000 0.943 118 I CB -1.119 36.844 38.000 -0.063 0.000 3.970 118 I HN 0.602 nan 8.210 nan 0.000 1.095 119 Y N 1.545 121.907 120.300 0.104 0.000 2.263 119 Y HA -0.003 4.545 4.550 -0.003 0.000 0.292 119 Y C 2.587 178.495 175.900 0.013 0.000 1.130 119 Y CA 2.185 60.368 58.100 0.138 0.000 1.179 119 Y CB -0.565 38.062 38.460 0.277 0.000 0.998 119 Y HN 0.255 nan 8.280 nan 0.000 0.532 120 R N -0.178 120.412 120.500 0.149 0.000 2.140 120 R HA -0.065 4.274 4.340 -0.003 0.000 0.213 120 R C 1.195 177.495 176.300 -0.002 0.000 1.059 120 R CA 1.121 57.240 56.100 0.032 0.000 1.000 120 R CB 0.094 30.410 30.300 0.027 0.000 0.910 120 R HN 0.149 nan 8.270 nan 0.000 0.455 121 D N 0.132 120.529 120.400 -0.005 0.000 2.213 121 D HA 0.013 4.651 4.640 -0.003 0.000 0.205 121 D C 1.339 177.567 176.300 -0.121 0.000 0.961 121 D CA 1.065 55.025 54.000 -0.067 0.000 0.853 121 D CB 0.082 40.835 40.800 -0.077 0.000 0.967 121 D HN 0.264 nan 8.370 nan 0.000 0.496 122 A N 0.092 122.881 122.820 -0.052 0.000 2.239 122 A HA -0.018 4.301 4.320 -0.003 0.000 0.209 122 A C 1.574 179.184 177.584 0.043 0.000 1.171 122 A CA 0.597 52.610 52.037 -0.040 0.000 0.768 122 A CB -0.113 18.957 19.000 0.117 0.000 0.790 122 A HN 0.121 nan 8.150 nan 0.000 0.478 123 L N -1.461 119.774 121.223 0.021 0.000 2.609 123 L HA 0.213 4.551 4.340 -0.003 0.000 0.230 123 L C 1.956 178.839 176.870 0.021 0.000 1.087 123 L CA 1.185 56.050 54.840 0.042 0.000 0.874 123 L CB -0.520 41.524 42.059 -0.025 0.000 1.114 123 L HN 0.455 nan 8.230 nan 0.000 0.488 124 K N 0.071 120.455 120.400 -0.026 0.000 2.067 124 K HA -0.093 4.225 4.320 -0.003 0.000 0.203 124 K C 0.852 177.442 176.600 -0.017 0.000 1.048 124 K CA 1.104 57.377 56.287 -0.024 0.000 0.954 124 K CB 0.333 32.806 32.500 -0.045 0.000 0.737 124 K HN 0.093 nan 8.250 nan 0.000 0.444 125 D N 0.934 121.278 120.400 -0.093 0.000 2.378 125 D HA -0.070 4.569 4.640 -0.003 0.000 0.227 125 D C -0.375 176.036 176.300 0.186 0.000 1.012 125 D CA 0.426 54.361 54.000 -0.109 0.000 0.905 125 D CB -0.575 39.805 40.800 -0.700 0.000 0.895 125 D HN 0.273 nan 8.370 nan 0.000 0.532 126 N N -0.720 118.087 118.700 0.178 0.000 2.688 126 N HA -0.234 4.504 4.740 -0.003 0.000 0.258 126 N C -0.129 175.627 175.510 0.410 0.000 1.016 126 N CA -0.012 53.186 53.050 0.247 0.000 0.747 126 N CB -1.102 37.480 38.487 0.158 0.000 0.895 126 N HN 0.262 nan 8.380 nan 0.000 0.543 127 F N -1.047 118.948 119.950 0.075 0.000 2.727 127 F HA 0.181 4.706 4.527 -0.003 0.000 0.302 127 F C 1.027 176.879 175.800 0.087 0.000 1.097 127 F CA -0.473 57.562 58.000 0.059 0.000 1.330 127 F CB 0.820 39.847 39.000 0.046 0.000 1.084 127 F HN 0.121 nan 8.300 nan 0.000 0.578 128 V N -0.404 119.701 119.914 0.318 0.000 2.448 128 V HA 0.242 4.360 4.120 -0.003 0.000 0.295 128 V C -0.305 175.981 176.094 0.319 0.000 1.025 128 V CA -0.406 62.079 62.300 0.309 0.000 0.859 128 V CB 1.589 33.617 31.823 0.343 0.000 0.988 128 V HN 0.101 nan 8.190 nan 0.000 0.431 129 D N 4.433 124.973 120.400 0.233 0.000 2.107 129 D HA 0.148 4.786 4.640 -0.003 0.000 0.204 129 D C 0.924 177.434 176.300 0.351 0.000 0.978 129 D CA 1.058 55.170 54.000 0.187 0.000 0.852 129 D CB 0.135 40.999 40.800 0.107 0.000 1.008 129 D HN 0.547 nan 8.370 nan 0.000 0.458 130 R N 0.127 120.835 120.500 0.346 0.000 2.674 130 R HA 0.666 5.005 4.340 -0.003 0.000 0.266 130 R C -0.700 175.801 176.300 0.336 0.000 1.016 130 R CA -0.605 55.709 56.100 0.357 0.000 1.062 130 R CB 1.515 31.953 30.300 0.229 0.000 1.142 130 R HN 0.057 nan 8.270 nan 0.000 0.517 131 I N 2.300 123.008 120.570 0.228 0.000 2.503 131 I HA 0.190 4.358 4.170 -0.003 0.000 0.282 131 I C -1.262 174.965 176.117 0.184 0.000 1.059 131 I CA -0.603 60.780 61.300 0.139 0.000 1.081 131 I CB 1.367 39.276 38.000 -0.151 0.000 1.210 131 I HN 0.475 nan 8.210 nan 0.000 0.450 132 Y N 6.407 126.847 120.300 0.234 0.000 2.404 132 Y HA 0.373 4.922 4.550 -0.003 0.000 0.344 132 Y C 0.015 176.071 175.900 0.260 0.000 0.995 132 Y CA -0.065 58.221 58.100 0.310 0.000 1.201 132 Y CB 0.921 39.550 38.460 0.282 0.000 1.151 132 Y HN 0.398 nan 8.280 nan 0.000 0.517 133 L N 4.153 125.620 121.223 0.407 0.000 2.325 133 L HA 0.478 4.817 4.340 -0.003 0.000 0.281 133 L C -0.721 176.309 176.870 0.266 0.000 1.004 133 L CA -0.418 54.552 54.840 0.218 0.000 0.823 133 L CB 1.351 43.499 42.059 0.150 0.000 1.236 133 L HN 0.533 nan 8.230 nan 0.000 0.415 134 T N 4.815 119.490 114.554 0.201 0.000 2.733 134 T HA 0.396 4.744 4.350 -0.003 0.000 0.294 134 T C 0.022 174.699 174.700 -0.038 0.000 0.956 134 T CA -0.402 61.764 62.100 0.110 0.000 0.987 134 T CB 0.527 69.490 68.868 0.159 0.000 0.920 134 T HN 0.486 nan 8.240 nan 0.000 0.470 135 R N 2.356 122.803 120.500 -0.088 0.000 2.221 135 R HA 0.515 4.853 4.340 -0.003 0.000 0.327 135 R C -0.858 175.335 176.300 -0.179 0.000 1.033 135 R CA -0.561 55.472 56.100 -0.111 0.000 0.887 135 R CB 1.089 31.351 30.300 -0.065 0.000 1.057 135 R HN 0.367 nan 8.270 nan 0.000 0.455 136 V N 2.664 122.416 119.914 -0.270 0.000 2.357 136 V HA 0.254 4.373 4.120 -0.003 0.000 0.284 136 V C 0.503 176.461 176.094 -0.226 0.000 1.018 136 V CA -0.813 61.256 62.300 -0.385 0.000 0.841 136 V CB 1.551 32.776 31.823 -0.996 0.000 0.991 136 V HN 0.888 nan 8.190 nan 0.000 0.437 137 A N 6.543 129.316 122.820 -0.079 0.000 3.046 137 A HA 0.433 4.751 4.320 -0.003 0.000 0.259 137 A C -0.187 177.499 177.584 0.170 0.000 1.843 137 A CA 0.222 52.316 52.037 0.095 0.000 1.451 137 A CB -0.786 18.356 19.000 0.237 0.000 1.025 137 A HN 0.509 nan 8.150 nan 0.000 0.625 138 L N 0.868 122.115 121.223 0.041 0.000 2.427 138 L HA 0.503 4.841 4.340 -0.003 0.000 0.264 138 L C -0.167 176.815 176.870 0.188 0.000 0.989 138 L CA -0.212 54.725 54.840 0.162 0.000 0.865 138 L CB 1.035 43.210 42.059 0.193 0.000 1.209 138 L HN 0.476 nan 8.230 nan 0.000 0.430 139 E N 1.185 121.440 120.200 0.092 0.000 2.284 139 E HA 0.521 4.870 4.350 -0.003 0.000 0.255 139 E C 0.002 176.685 176.600 0.137 0.000 1.052 139 E CA -0.084 56.397 56.400 0.136 0.000 0.904 139 E CB 0.810 30.473 29.700 -0.063 0.000 1.217 139 E HN 0.432 nan 8.360 nan 0.000 0.438 140 D N -0.962 119.494 120.400 0.095 0.000 3.070 140 D HA -0.169 4.469 4.640 -0.003 0.000 0.210 140 D C -0.138 176.136 176.300 -0.043 0.000 1.103 140 D CA 1.031 55.061 54.000 0.049 0.000 0.980 140 D CB -1.411 39.448 40.800 0.097 0.000 1.100 140 D HN 0.433 nan 8.370 nan 0.000 0.423 141 I N -2.257 118.207 120.570 -0.177 0.000 2.822 141 I HA 0.478 4.646 4.170 -0.003 0.000 0.312 141 I C 0.466 176.279 176.117 -0.507 0.000 1.011 141 I CA -0.827 60.289 61.300 -0.307 0.000 1.105 141 I CB 1.416 39.218 38.000 -0.330 0.000 1.291 141 I HN -0.259 nan 8.210 nan 0.000 0.474 142 E N 2.259 122.244 120.200 -0.359 0.000 2.384 142 E HA 0.295 4.643 4.350 -0.003 0.000 0.266 142 E C -1.585 174.755 176.600 -0.432 0.000 1.012 142 E CA 0.159 56.404 56.400 -0.257 0.000 0.901 142 E CB 0.795 30.418 29.700 -0.129 0.000 0.967 142 E HN 0.334 nan 8.360 nan 0.000 0.435 143 F N 1.140 121.079 119.950 -0.018 0.000 2.563 143 F HA 0.170 4.696 4.527 -0.003 0.000 0.316 143 F C 0.592 176.292 175.800 -0.167 0.000 1.076 143 F CA -0.928 56.967 58.000 -0.175 0.000 0.921 143 F CB 1.604 40.397 39.000 -0.344 0.000 1.209 143 F HN 0.421 nan 8.300 nan 0.000 0.462 144 D N -1.877 118.507 120.400 -0.027 0.000 2.520 144 D HA 0.144 4.783 4.640 -0.003 0.000 0.223 144 D C -0.235 176.036 176.300 -0.049 0.000 1.186 144 D CA 0.142 54.150 54.000 0.013 0.000 0.821 144 D CB 0.345 41.166 40.800 0.033 0.000 1.072 144 D HN 0.276 nan 8.370 nan 0.000 0.518 145 T N 0.228 114.629 114.554 -0.255 0.000 2.879 145 T HA 0.464 4.812 4.350 -0.003 0.000 0.290 145 T C -1.444 173.006 174.700 -0.418 0.000 0.993 145 T CA -0.417 61.587 62.100 -0.161 0.000 0.975 145 T CB 1.228 70.049 68.868 -0.077 0.000 0.981 145 T HN -0.065 nan 8.240 nan 0.000 0.439 146 Y N 0.934 121.274 120.300 0.066 0.000 2.587 146 Y HA 0.628 5.176 4.550 -0.003 0.000 0.337 146 Y C -0.364 175.639 175.900 0.171 0.000 1.065 146 Y CA -1.513 56.618 58.100 0.051 0.000 1.126 146 Y CB 1.401 39.870 38.460 0.015 0.000 1.279 146 Y HN 0.670 nan 8.280 nan 0.000 0.489 147 F N 5.503 125.529 119.950 0.126 0.000 2.411 147 F HA 0.476 5.002 4.527 -0.003 0.000 0.350 147 F C -2.036 173.768 175.800 0.007 0.000 1.114 147 F CA -2.375 55.637 58.000 0.020 0.000 1.135 147 F CB 0.892 39.819 39.000 -0.121 0.000 1.120 147 F HN 0.272 nan 8.300 nan 0.000 0.495 148 P HA -0.014 nan 4.420 nan 0.000 0.272 148 P C -1.023 176.021 177.300 -0.427 0.000 1.240 148 P CA -0.260 62.641 63.100 -0.331 0.000 0.791 148 P CB 0.641 32.155 31.700 -0.311 0.000 0.978 149 E N 0.911 120.967 120.200 -0.240 0.000 2.558 149 E HA 0.003 4.351 4.350 -0.003 0.000 0.255 149 E C -0.097 176.357 176.600 -0.243 0.000 0.968 149 E CA 0.371 56.659 56.400 -0.187 0.000 0.939 149 E CB -0.618 29.019 29.700 -0.105 0.000 0.921 149 E HN 0.237 nan 8.360 nan 0.000 0.477 150 I N 7.770 128.198 120.570 -0.237 0.000 2.587 150 I HA 0.040 4.208 4.170 -0.003 0.000 0.284 150 I C -1.460 174.607 176.117 -0.083 0.000 1.134 150 I CA -1.413 59.724 61.300 -0.272 0.000 1.410 150 I CB 0.135 37.925 38.000 -0.351 0.000 1.392 150 I HN 0.442 nan 8.210 nan 0.000 0.545 151 P HA 0.103 nan 4.420 nan 0.000 0.272 151 P C -0.006 177.444 177.300 0.251 0.000 1.223 151 P CA -0.247 62.929 63.100 0.126 0.000 0.784 151 P CB 0.983 32.787 31.700 0.173 0.000 0.923 152 E N -0.098 120.201 120.200 0.164 0.000 2.347 152 E HA -0.093 4.255 4.350 -0.003 0.000 0.196 152 E C 1.438 178.118 176.600 0.133 0.000 1.008 152 E CA 1.103 57.595 56.400 0.153 0.000 0.852 152 E CB -0.353 29.405 29.700 0.095 0.000 0.783 152 E HN 0.614 nan 8.360 nan 0.000 0.505 153 T N -1.146 113.455 114.554 0.079 0.000 3.155 153 T HA -0.067 4.282 4.350 -0.003 0.000 0.264 153 T C 0.232 174.828 174.700 -0.173 0.000 1.160 153 T CA 0.243 62.301 62.100 -0.071 0.000 1.075 153 T CB -0.317 68.456 68.868 -0.158 0.000 0.921 153 T HN -0.129 nan 8.240 nan 0.000 0.533 154 F N 0.813 120.829 119.950 0.110 0.000 2.443 154 F HA 0.707 5.232 4.527 -0.003 0.000 0.335 154 F C -0.052 175.885 175.800 0.229 0.000 1.104 154 F CA -1.585 56.524 58.000 0.181 0.000 1.013 154 F CB 1.566 40.678 39.000 0.186 0.000 1.136 154 F HN -0.031 nan 8.300 nan 0.000 0.470 155 L N 4.437 125.917 121.223 0.427 0.000 2.455 155 L HA 0.435 4.773 4.340 -0.003 0.000 0.264 155 L C -2.643 174.246 176.870 0.032 0.000 0.968 155 L CA -2.246 52.736 54.840 0.236 0.000 0.827 155 L CB 2.594 44.720 42.059 0.112 0.000 1.317 155 L HN 0.312 nan 8.230 nan 0.000 0.407 156 P HA -0.040 nan 4.420 nan 0.000 0.262 156 P C 0.385 177.534 177.300 -0.253 0.000 1.199 156 P CA 0.145 62.863 63.100 -0.637 0.000 0.763 156 P CB 0.726 32.119 31.700 -0.511 0.000 0.790 157 V N 1.840 121.653 119.914 -0.168 0.000 3.548 157 V HA 0.384 4.503 4.120 -0.003 0.000 0.279 157 V C -0.404 175.750 176.094 0.100 0.000 1.446 157 V CA 0.287 62.582 62.300 -0.008 0.000 1.023 157 V CB -0.562 31.294 31.823 0.054 0.000 0.820 157 V HN 0.294 nan 8.190 nan 0.000 0.438 158 Y N 0.990 121.237 120.300 -0.090 0.000 2.524 158 Y HA 0.794 5.342 4.550 -0.003 0.000 0.347 158 Y C -0.808 175.094 175.900 0.003 0.000 1.005 158 Y CA -1.497 56.594 58.100 -0.015 0.000 1.025 158 Y CB 2.303 40.789 38.460 0.044 0.000 1.275 158 Y HN 0.245 nan 8.280 nan 0.000 0.460 159 M N 5.217 124.416 119.600 -0.667 0.000 2.255 159 M HA 0.427 4.905 4.480 -0.003 0.000 0.275 159 M C -1.370 174.523 176.300 -0.679 0.000 1.050 159 M CA -0.390 54.647 55.300 -0.438 0.000 0.978 159 M CB 1.423 34.000 32.600 -0.038 0.000 1.761 159 M HN 0.748 nan 8.290 nan 0.000 0.479 160 S N 3.319 118.724 115.700 -0.492 0.000 2.655 160 S HA 0.442 4.910 4.470 -0.003 0.000 0.265 160 S C -0.240 174.218 174.600 -0.237 0.000 1.240 160 S CA -0.675 57.372 58.200 -0.255 0.000 0.986 160 S CB 0.979 64.337 63.200 0.263 0.000 0.985 160 S HN 0.837 nan 8.310 nan 0.000 0.562 161 Q N 0.166 119.831 119.800 -0.225 0.000 2.474 161 Q HA 0.208 4.546 4.340 -0.003 0.000 0.256 161 Q C -0.748 174.904 176.000 -0.580 0.000 1.048 161 Q CA -0.241 55.365 55.803 -0.329 0.000 0.922 161 Q CB -0.154 28.456 28.738 -0.212 0.000 1.288 161 Q HN 0.621 nan 8.270 nan 0.000 0.484 162 T N 2.572 116.791 114.554 -0.558 0.000 2.901 162 T HA 0.306 4.654 4.350 -0.003 0.000 0.301 162 T C -0.731 173.582 174.700 -0.645 0.000 1.012 162 T CA 0.096 61.871 62.100 -0.541 0.000 1.135 162 T CB -0.021 68.644 68.868 -0.338 0.000 0.936 162 T HN 0.376 nan 8.240 nan 0.000 0.539 163 F N 0.666 120.274 119.950 -0.571 0.000 2.561 163 F HA 0.559 5.085 4.527 -0.003 0.000 0.321 163 F C 0.357 175.751 175.800 -0.676 0.000 1.065 163 F CA -0.996 56.612 58.000 -0.654 0.000 0.934 163 F CB 1.476 39.922 39.000 -0.923 0.000 1.215 163 F HN 0.519 nan 8.300 nan 0.000 0.471 164 C N 1.599 120.893 119.300 -0.010 0.000 2.379 164 C HA 0.861 5.319 4.460 -0.003 0.000 0.323 164 C C -0.854 174.322 174.990 0.310 0.000 1.262 164 C CA -0.021 59.075 59.018 0.131 0.000 1.581 164 C CB 0.309 28.101 27.740 0.087 0.000 2.221 164 C HN 0.844 nan 8.230 nan 0.000 0.497 165 T N 4.650 119.405 114.554 0.336 0.000 3.011 165 T HA 0.373 4.722 4.350 -0.003 0.000 0.303 165 T C -0.452 174.323 174.700 0.124 0.000 0.997 165 T CA -0.578 61.650 62.100 0.214 0.000 1.007 165 T CB 1.196 70.167 68.868 0.172 0.000 1.017 165 T HN 0.784 nan 8.240 nan 0.000 0.443 166 K N 2.823 123.276 120.400 0.088 0.000 3.156 166 K HA -0.258 4.060 4.320 -0.003 0.000 0.266 166 K C 0.269 176.899 176.600 0.049 0.000 0.966 166 K CA 0.821 57.142 56.287 0.058 0.000 0.719 166 K CB -1.689 30.841 32.500 0.050 0.000 1.333 166 K HN 0.902 nan 8.250 nan 0.000 0.468 167 N N -1.381 117.348 118.700 0.050 0.000 2.741 167 N HA -0.227 4.512 4.740 -0.003 0.000 0.250 167 N C -0.706 174.831 175.510 0.045 0.000 1.115 167 N CA 0.827 53.894 53.050 0.028 0.000 0.724 167 N CB -0.688 37.796 38.487 -0.006 0.000 1.090 167 N HN 0.343 nan 8.380 nan 0.000 0.558 168 I N 0.580 121.200 120.570 0.083 0.000 2.354 168 I HA 0.234 4.402 4.170 -0.003 0.000 0.292 168 I C 0.306 176.516 176.117 0.156 0.000 0.989 168 I CA -0.343 61.015 61.300 0.097 0.000 1.188 168 I CB 1.808 39.850 38.000 0.069 0.000 1.342 168 I HN -0.064 nan 8.210 nan 0.000 0.457 169 S N 5.263 121.028 115.700 0.108 0.000 2.586 169 S HA 0.592 5.060 4.470 -0.003 0.000 0.274 169 S C -0.983 173.668 174.600 0.085 0.000 1.281 169 S CA -0.317 57.911 58.200 0.048 0.000 1.035 169 S CB 0.676 63.891 63.200 0.024 0.000 0.962 169 S HN 0.484 nan 8.310 nan 0.000 0.512 170 Y N -0.865 119.341 120.300 -0.157 0.000 2.552 170 Y HA 0.666 5.214 4.550 -0.003 0.000 0.337 170 Y C -1.110 174.564 175.900 -0.376 0.000 1.094 170 Y CA -1.336 56.588 58.100 -0.293 0.000 1.028 170 Y CB 0.775 39.006 38.460 -0.382 0.000 1.321 170 Y HN 0.340 nan 8.280 nan 0.000 0.456 171 D N 1.285 121.488 120.400 -0.329 0.000 2.384 171 D HA 0.529 5.167 4.640 -0.003 0.000 0.250 171 D C -1.462 174.538 176.300 -0.499 0.000 1.029 171 D CA -0.192 53.577 54.000 -0.385 0.000 0.990 171 D CB 1.859 42.532 40.800 -0.212 0.000 1.175 171 D HN 0.408 nan 8.370 nan 0.000 0.532 172 F N 0.921 120.900 119.950 0.048 0.000 2.507 172 F HA 0.430 4.956 4.527 -0.003 0.000 0.328 172 F C 0.103 176.014 175.800 0.186 0.000 1.136 172 F CA -0.907 57.124 58.000 0.053 0.000 0.930 172 F CB 1.280 40.245 39.000 -0.059 0.000 1.166 172 F HN 0.062 nan 8.300 nan 0.000 0.436 173 M N 5.744 125.603 119.600 0.432 0.000 2.206 173 M HA 0.600 5.078 4.480 -0.003 0.000 0.272 173 M C -1.637 174.915 176.300 0.419 0.000 1.012 173 M CA -0.688 54.834 55.300 0.370 0.000 0.986 173 M CB 2.244 34.943 32.600 0.164 0.000 1.740 173 M HN 0.533 nan 8.290 nan 0.000 0.472 174 I N 0.121 120.903 120.570 0.352 0.000 2.395 174 I HA 0.578 4.746 4.170 -0.003 0.000 0.289 174 I C -1.559 174.649 176.117 0.151 0.000 1.023 174 I CA -0.199 61.187 61.300 0.144 0.000 1.350 174 I CB 0.487 38.401 38.000 -0.142 0.000 1.409 174 I HN 0.634 nan 8.210 nan 0.000 0.507 175 F N 4.000 123.982 119.950 0.054 0.000 2.509 175 F HA 0.637 5.162 4.527 -0.003 0.000 0.334 175 F C 0.332 176.272 175.800 0.232 0.000 1.060 175 F CA -0.608 57.489 58.000 0.161 0.000 0.997 175 F CB 1.555 40.658 39.000 0.173 0.000 1.271 175 F HN 0.576 nan 8.300 nan 0.000 0.488 176 E N 0.107 120.605 120.200 0.496 0.000 2.408 176 E HA 0.365 4.714 4.350 -0.003 0.000 0.275 176 E C -1.440 175.238 176.600 0.129 0.000 0.935 176 E CA -1.029 55.568 56.400 0.327 0.000 0.775 176 E CB 2.553 32.337 29.700 0.140 0.000 1.277 176 E HN 0.373 nan 8.360 nan 0.000 0.455 177 K N 1.743 122.018 120.400 -0.208 0.000 2.138 177 K HA 0.464 4.782 4.320 -0.003 0.000 0.263 177 K C -1.329 175.172 176.600 -0.166 0.000 0.965 177 K CA -0.439 55.598 56.287 -0.415 0.000 0.868 177 K CB 1.471 33.543 32.500 -0.713 0.000 1.083 177 K HN 0.474 nan 8.250 nan 0.000 0.443 178 Q N 2.285 122.010 119.800 -0.126 0.000 3.234 178 Q HA -0.020 4.319 4.340 -0.003 0.000 0.175 178 Q C -1.483 174.495 176.000 -0.037 0.000 0.978 178 Q CA 0.067 55.840 55.803 -0.050 0.000 1.231 178 Q CB 0.369 29.100 28.738 -0.011 0.000 1.790 178 Q HN 0.872 nan 8.270 nan 0.000 0.598 179 E N 2.646 122.832 120.200 -0.022 0.000 3.182 179 E HA 0.185 4.534 4.350 -0.003 0.000 0.283 179 E C -0.508 176.085 176.600 -0.012 0.000 1.167 179 E CA -0.652 55.732 56.400 -0.026 0.000 2.016 179 E CB 0.304 29.980 29.700 -0.039 0.000 2.094 179 E HN 0.425 nan 8.360 nan 0.000 1.000 180 K N 1.592 121.986 120.400 -0.011 0.000 2.380 180 K HA 0.304 4.622 4.320 -0.003 0.000 0.243 180 K C 0.644 177.239 176.600 -0.007 0.000 1.071 180 K CA -0.294 55.985 56.287 -0.012 0.000 0.942 180 K CB 1.915 34.405 32.500 -0.017 0.000 1.324 180 K HN 0.102 nan 8.250 nan 0.000 0.517 181 K N -0.397 119.998 120.400 -0.008 0.000 2.920 181 K HA -0.275 4.043 4.320 -0.003 0.000 0.240 181 K C 0.046 176.644 176.600 -0.004 0.000 0.695 181 K CA 2.626 58.910 56.287 -0.006 0.000 1.077 181 K CB -1.594 30.901 32.500 -0.007 0.000 0.714 181 K HN 0.814 nan 8.250 nan 0.000 0.771 193 L N -0.825 120.391 121.223 -0.011 0.000 2.385 193 L HA 0.715 5.053 4.340 -0.003 0.000 0.273 193 L C 0.751 177.614 176.870 -0.012 0.000 0.990 193 L CA -0.369 54.464 54.840 -0.012 0.000 0.821 193 L CB 1.916 43.968 42.059 -0.012 0.000 1.279 193 L HN 0.566 nan 8.230 nan 0.000 0.412 194 K N 1.638 122.030 120.400 -0.012 0.000 2.207 194 K HA -0.276 4.043 4.320 -0.003 0.000 0.208 194 K C 2.066 178.659 176.600 -0.013 0.000 1.046 194 K CA 2.447 58.726 56.287 -0.013 0.000 0.929 194 K CB 0.051 32.544 32.500 -0.011 0.000 0.720 194 K HN 0.901 nan 8.250 nan 0.000 0.463 195 S N 0.242 115.935 115.700 -0.012 0.000 2.354 195 S HA -0.192 4.277 4.470 -0.003 0.000 0.219 195 S C 1.927 176.520 174.600 -0.012 0.000 1.035 195 S CA 1.659 59.852 58.200 -0.011 0.000 1.037 195 S CB -0.421 62.773 63.200 -0.010 0.000 0.956 195 S HN 0.382 nan 8.310 nan 0.000 0.428 196 I N 2.136 122.698 120.570 -0.012 0.000 2.113 196 I HA -0.194 3.974 4.170 -0.003 0.000 0.238 196 I C 2.467 178.574 176.117 -0.017 0.000 1.070 196 I CA 1.821 63.113 61.300 -0.013 0.000 1.332 196 I CB -0.649 37.343 38.000 -0.013 0.000 1.044 196 I HN 0.371 nan 8.210 nan 0.000 0.402 197 D N 1.055 121.443 120.400 -0.019 0.000 2.191 197 D HA -0.246 4.392 4.640 -0.003 0.000 0.190 197 D C 1.651 177.938 176.300 -0.021 0.000 1.007 197 D CA 1.912 55.897 54.000 -0.024 0.000 0.865 197 D CB -0.469 40.316 40.800 -0.026 0.000 0.929 197 D HN 0.422 nan 8.370 nan 0.000 0.447 198 D N -0.075 120.315 120.400 -0.017 0.000 2.091 198 D HA -0.072 4.567 4.640 -0.003 0.000 0.199 198 D C 2.139 178.431 176.300 -0.013 0.000 0.980 198 D CA 1.062 55.053 54.000 -0.014 0.000 0.831 198 D CB -0.869 39.924 40.800 -0.012 0.000 0.987 198 D HN 0.121 nan 8.370 nan 0.000 0.460 199 T N 0.828 115.375 114.554 -0.012 0.000 2.721 199 T HA -0.136 4.213 4.350 -0.003 0.000 0.268 199 T C 2.124 176.817 174.700 -0.012 0.000 1.038 199 T CA 0.772 62.865 62.100 -0.011 0.000 1.145 199 T CB -0.400 68.462 68.868 -0.011 0.000 0.858 199 T HN -0.033 nan 8.240 nan 0.000 0.459 200 V N 1.284 121.190 119.914 -0.014 0.000 2.548 200 V HA -0.114 4.004 4.120 -0.003 0.000 0.249 200 V C 2.161 178.247 176.094 -0.014 0.000 1.055 200 V CA 1.667 63.958 62.300 -0.015 0.000 1.065 200 V CB -0.369 31.442 31.823 -0.019 0.000 0.681 200 V HN 0.398 nan 8.190 nan 0.000 0.462 201 D N -0.422 119.969 120.400 -0.014 0.000 2.149 201 D HA -0.077 4.561 4.640 -0.003 0.000 0.201 201 D C 1.904 178.199 176.300 -0.009 0.000 0.972 201 D CA 0.871 54.864 54.000 -0.012 0.000 0.835 201 D CB -0.080 40.711 40.800 -0.014 0.000 0.966 201 D HN 0.227 nan 8.370 nan 0.000 0.476 202 L N 0.127 121.344 121.223 -0.009 0.000 2.072 202 L HA -0.041 4.298 4.340 -0.003 0.000 0.205 202 L C 2.054 178.920 176.870 -0.006 0.000 1.079 202 L CA 0.845 55.681 54.840 -0.007 0.000 0.752 202 L CB -0.896 41.158 42.059 -0.007 0.000 0.906 202 L HN 0.069 nan 8.230 nan 0.000 0.436 203 L N -0.418 120.801 121.223 -0.007 0.000 2.549 203 L HA -0.017 4.321 4.340 -0.003 0.000 0.229 203 L C 2.040 178.906 176.870 -0.006 0.000 1.158 203 L CA 1.295 56.131 54.840 -0.007 0.000 0.842 203 L CB -0.969 41.085 42.059 -0.009 0.000 0.952 203 L HN 0.269 nan 8.230 nan 0.000 0.452 204 G N -2.021 106.776 108.800 -0.005 0.000 2.576 204 G HA2 -0.075 3.883 3.960 -0.003 0.000 0.210 204 G HA3 -0.075 3.883 3.960 -0.003 0.000 0.210 204 G C 1.442 176.342 174.900 -0.000 0.000 1.143 204 G CA 0.046 45.144 45.100 -0.003 0.000 0.819 204 G HN 0.386 nan 8.290 nan 0.000 0.534 205 E N 0.185 120.384 120.200 -0.002 0.000 2.107 205 E HA 0.010 4.359 4.350 -0.003 0.000 0.191 205 E C 2.360 178.960 176.600 -0.001 0.000 0.982 205 E CA 0.296 56.696 56.400 -0.001 0.000 0.809 205 E CB -0.047 29.652 29.700 -0.002 0.000 0.756 205 E HN 0.409 nan 8.360 nan 0.000 0.459 206 I N 1.139 121.708 120.570 -0.002 0.000 2.076 206 I HA -0.295 3.873 4.170 -0.003 0.000 0.237 206 I C 2.385 178.501 176.117 -0.001 0.000 1.059 206 I CA 1.423 62.722 61.300 -0.002 0.000 1.317 206 I CB -0.206 37.792 38.000 -0.003 0.000 1.037 206 I HN 0.083 nan 8.210 nan 0.000 0.398 207 A N 0.085 122.905 122.820 -0.001 0.000 2.169 207 A HA 0.271 4.590 4.320 -0.003 0.000 0.212 207 A C 1.729 179.315 177.584 0.003 0.000 1.153 207 A CA 0.822 52.859 52.037 0.000 0.000 0.756 207 A CB -0.925 18.074 19.000 -0.002 0.000 0.813 207 A HN 0.579 nan 8.150 nan 0.000 0.471 208 G N 0.432 109.234 108.800 0.004 0.000 2.661 208 G HA2 -0.380 3.578 3.960 -0.003 0.000 0.327 208 G HA3 -0.380 3.578 3.960 -0.003 0.000 0.327 208 G C 0.775 175.683 174.900 0.013 0.000 1.320 208 G CA 0.806 45.911 45.100 0.008 0.000 0.997 208 G HN 0.612 nan 8.290 nan 0.000 0.543 209 I N 1.652 122.232 120.570 0.016 0.000 2.800 209 I HA -0.067 4.101 4.170 -0.003 0.000 0.266 209 I C 2.773 178.902 176.117 0.020 0.000 1.249 209 I CA 1.673 62.986 61.300 0.023 0.000 1.458 209 I CB -0.357 37.657 38.000 0.024 0.000 1.093 209 I HN 0.397 nan 8.210 nan 0.000 0.466 210 R N 0.355 120.862 120.500 0.012 0.000 2.193 210 R HA 0.017 4.356 4.340 -0.003 0.000 0.213 210 R C 1.119 177.421 176.300 0.002 0.000 1.055 210 R CA 0.379 56.483 56.100 0.007 0.000 0.995 210 R CB -0.007 30.295 30.300 0.003 0.000 0.893 210 R HN 0.175 nan 8.270 nan 0.000 0.459 211 K N 1.529 121.930 120.400 0.001 0.000 2.248 211 K HA 0.058 4.376 4.320 -0.003 0.000 0.281 211 K C 0.755 177.348 176.600 -0.011 0.000 1.054 211 K CA -0.018 56.264 56.287 -0.008 0.000 0.903 211 K CB 1.112 33.607 32.500 -0.009 0.000 1.077 211 K HN -0.047 nan 8.250 nan 0.000 0.474 212 M N 3.457 123.035 119.600 -0.037 0.000 2.143 212 M HA -0.164 4.314 4.480 -0.003 0.000 0.258 212 M C 1.619 177.863 176.300 -0.095 0.000 1.071 212 M CA 2.275 57.526 55.300 -0.082 0.000 1.088 212 M CB -0.307 32.199 32.600 -0.157 0.000 1.360 212 M HN 0.922 nan 8.290 nan 0.000 0.404 213 G N -0.606 108.153 108.800 -0.068 0.000 2.537 213 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.220 213 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.220 213 G C 0.967 175.891 174.900 0.039 0.000 1.111 213 G CA 1.443 46.531 45.100 -0.020 0.000 0.748 213 G HN 0.606 nan 8.290 nan 0.000 0.564 214 N N -0.706 118.019 118.700 0.042 0.000 2.356 214 N HA 0.094 4.833 4.740 -0.003 0.000 0.178 214 N C 2.086 177.650 175.510 0.091 0.000 1.075 214 N CA -0.130 52.954 53.050 0.057 0.000 0.889 214 N CB 0.138 38.646 38.487 0.035 0.000 0.999 214 N HN 0.186 nan 8.380 nan 0.000 0.464 215 R N -0.257 120.330 120.500 0.144 0.000 2.275 215 R HA 0.081 4.419 4.340 -0.003 0.000 0.199 215 R C -0.152 176.330 176.300 0.303 0.000 0.989 215 R CA 0.711 56.941 56.100 0.216 0.000 1.016 215 R CB 0.109 30.560 30.300 0.251 0.000 0.918 215 R HN 0.258 nan 8.270 nan 0.000 0.473 216 H N 0.272 119.355 119.070 0.022 0.000 2.386 216 H HA 0.279 4.833 4.556 -0.003 0.000 0.232 216 H C -0.606 174.736 175.328 0.023 0.000 1.416 216 H CA -0.757 55.303 56.048 0.020 0.000 1.285 216 H CB 0.103 29.879 29.762 0.024 0.000 1.625 216 H HN -0.087 nan 8.280 nan 0.000 0.521 217 K N 0.114 120.577 120.400 0.104 0.000 2.132 217 K HA 0.192 4.510 4.320 -0.003 0.000 0.240 217 K C -0.303 176.343 176.600 0.077 0.000 1.036 217 K CA -0.502 55.836 56.287 0.084 0.000 0.888 217 K CB 0.971 33.499 32.500 0.046 0.000 1.071 217 K HN 0.124 nan 8.250 nan 0.000 0.502 218 F N 2.086 121.980 119.950 -0.094 0.000 2.410 218 F HA 0.254 4.780 4.527 -0.003 0.000 0.349 218 F C -2.014 173.647 175.800 -0.231 0.000 1.117 218 F CA -2.495 55.399 58.000 -0.177 0.000 1.104 218 F CB 0.766 39.651 39.000 -0.192 0.000 1.122 218 F HN 0.243 nan 8.300 nan 0.000 0.483 219 P HA -0.024 nan 4.420 nan 0.000 0.262 219 P C -0.883 176.183 177.300 -0.390 0.000 1.182 219 P CA 0.055 62.826 63.100 -0.550 0.000 0.761 219 P CB 0.416 31.726 31.700 -0.650 0.000 0.795 220 K N 1.957 122.251 120.400 -0.176 0.000 2.455 220 K HA -0.121 4.197 4.320 -0.003 0.000 0.269 220 K C 1.551 178.105 176.600 -0.076 0.000 0.972 220 K CA 0.468 56.706 56.287 -0.082 0.000 0.938 220 K CB 0.196 32.665 32.500 -0.051 0.000 0.931 220 K HN 0.503 nan 8.250 nan 0.000 0.507 221 E N 1.869 122.064 120.200 -0.009 0.000 2.204 221 E HA -0.210 4.138 4.350 -0.003 0.000 0.195 221 E C 0.605 177.239 176.600 0.057 0.000 0.990 221 E CA 1.381 57.810 56.400 0.048 0.000 0.821 221 E CB 0.144 29.878 29.700 0.057 0.000 0.750 221 E HN 0.568 nan 8.360 nan 0.000 0.477 222 E N 1.042 121.255 120.200 0.021 0.000 2.489 222 E HA -0.049 4.300 4.350 -0.003 0.000 0.193 222 E C 1.678 178.282 176.600 0.007 0.000 1.057 222 E CA 0.445 56.854 56.400 0.015 0.000 0.866 222 E CB -0.118 29.584 29.700 0.003 0.000 0.916 222 E HN 0.736 nan 8.360 nan 0.000 0.500 223 I N -4.418 116.158 120.570 0.010 0.000 4.225 223 I HA 0.347 4.515 4.170 -0.003 0.000 0.327 223 I C 0.010 176.163 176.117 0.061 0.000 1.422 223 I CA -0.833 60.467 61.300 -0.001 0.000 1.150 223 I CB 0.115 38.088 38.000 -0.046 0.000 1.192 223 I HN -0.204 nan 8.210 nan 0.000 0.440 224 Y N 3.428 123.662 120.300 -0.109 0.000 2.320 224 Y HA 0.361 4.909 4.550 -0.003 0.000 0.334 224 Y C 0.394 176.248 175.900 -0.076 0.000 1.055 224 Y CA -0.994 57.029 58.100 -0.129 0.000 1.143 224 Y CB 0.817 39.189 38.460 -0.147 0.000 1.193 224 Y HN 0.200 nan 8.280 nan 0.000 0.477 225 N N 3.253 121.856 118.700 -0.162 0.000 2.514 225 N HA -0.004 4.734 4.740 -0.003 0.000 0.277 225 N C -0.706 174.699 175.510 -0.175 0.000 1.126 225 N CA 0.327 53.314 53.050 -0.106 0.000 0.978 225 N CB 0.867 39.336 38.487 -0.030 0.000 1.106 225 N HN 0.868 nan 8.380 nan 0.000 0.461 226 T N 3.297 117.805 114.554 -0.077 0.000 3.287 226 T HA -0.065 4.283 4.350 -0.003 0.000 0.428 226 T C -1.973 172.614 174.700 -0.187 0.000 0.770 226 T CA 0.010 62.058 62.100 -0.086 0.000 2.165 226 T CB -0.846 68.014 68.868 -0.013 0.000 1.677 226 T HN 0.636 nan 8.240 nan 0.000 0.633 227 P HA -0.085 nan 4.420 nan 0.000 0.219 227 P C 1.711 178.996 177.300 -0.025 0.000 1.150 227 P CA 1.149 64.241 63.100 -0.013 0.000 0.814 227 P CB -0.056 31.700 31.700 0.092 0.000 0.787 228 S N 0.323 116.004 115.700 -0.031 0.000 2.407 228 S HA -0.168 4.300 4.470 -0.003 0.000 0.235 228 S C 1.135 175.701 174.600 -0.057 0.000 1.036 228 S CA 0.987 59.173 58.200 -0.024 0.000 1.013 228 S CB -1.474 61.715 63.200 -0.018 0.000 0.820 228 S HN 0.175 nan 8.310 nan 0.000 0.476 229 I N 2.374 122.858 120.570 -0.143 0.000 2.278 229 I HA 0.224 4.392 4.170 -0.003 0.000 0.300 229 I C 1.528 177.519 176.117 -0.211 0.000 1.174 229 I CA -0.256 60.933 61.300 -0.185 0.000 1.347 229 I CB 0.250 38.068 38.000 -0.304 0.000 1.473 229 I HN 0.115 nan 8.210 nan 0.000 0.595 230 R N 4.068 124.497 120.500 -0.119 0.000 2.052 230 R HA 0.036 4.375 4.340 -0.003 0.000 0.224 230 R C 1.105 177.127 176.300 -0.463 0.000 1.149 230 R CA 1.712 57.633 56.100 -0.298 0.000 0.962 230 R CB 0.104 30.197 30.300 -0.346 0.000 0.856 230 R HN 0.440 nan 8.270 nan 0.000 0.433 231 F N -1.510 118.439 119.950 -0.002 0.000 2.678 231 F HA 0.398 4.923 4.527 -0.003 0.000 0.305 231 F C 0.947 176.770 175.800 0.039 0.000 1.090 231 F CA 0.023 58.032 58.000 0.016 0.000 1.272 231 F CB 1.597 40.610 39.000 0.022 0.000 1.060 231 F HN 0.144 nan 8.300 nan 0.000 0.576 232 G N 0.831 109.718 108.800 0.145 0.000 4.803 232 G HA2 0.193 4.152 3.960 -0.003 0.000 0.266 232 G HA3 0.193 4.152 3.960 -0.003 0.000 0.266 232 G C -0.162 174.676 174.900 -0.102 0.000 1.111 232 G CA -0.627 44.582 45.100 0.181 0.000 0.874 232 G HN 0.078 nan 8.290 nan 0.000 0.555 233 R N 1.099 121.454 120.500 -0.241 0.000 2.612 233 R HA 0.219 4.557 4.340 -0.003 0.000 0.273 233 R C 0.383 176.598 176.300 -0.142 0.000 1.376 233 R CA -0.169 55.689 56.100 -0.404 0.000 1.171 233 R CB 0.732 30.566 30.300 -0.777 0.000 1.151 233 R HN 0.464 nan 8.270 nan 0.000 0.560 234 E N 1.238 121.376 120.200 -0.104 0.000 2.485 234 E HA -0.056 4.292 4.350 -0.003 0.000 0.213 234 E C -0.200 176.205 176.600 -0.325 0.000 0.923 234 E CA -0.202 56.072 56.400 -0.210 0.000 1.054 234 E CB 0.454 30.079 29.700 -0.125 0.000 1.077 234 E HN 0.490 nan 8.360 nan 0.000 0.509 235 H N 0.570 119.502 119.070 -0.231 0.000 3.026 235 H HA -0.037 4.517 4.556 -0.003 0.000 0.289 235 H C -0.047 175.084 175.328 -0.329 0.000 1.022 235 H CA 0.303 56.154 56.048 -0.328 0.000 1.477 235 H CB -0.073 29.449 29.762 -0.399 0.000 1.510 235 H HN 0.113 nan 8.280 nan 0.000 0.535 236 Y N 2.676 123.056 120.300 0.134 0.000 2.465 236 Y HA -0.208 4.340 4.550 -0.003 0.000 0.289 236 Y C 2.360 178.183 175.900 -0.129 0.000 1.150 236 Y CA 1.340 59.437 58.100 -0.004 0.000 1.293 236 Y CB -0.069 38.475 38.460 0.141 0.000 0.977 236 Y HN 0.698 nan 8.280 nan 0.000 0.556 237 E N -0.192 119.681 120.200 -0.545 0.000 2.401 237 E HA -0.188 4.160 4.350 -0.003 0.000 0.199 237 E C 1.185 177.595 176.600 -0.316 0.000 1.023 237 E CA 0.750 56.928 56.400 -0.370 0.000 0.859 237 E CB -0.235 28.970 29.700 -0.826 0.000 0.780 237 E HN 0.436 nan 8.360 nan 0.000 0.523 238 F N 0.856 120.655 119.950 -0.251 0.000 2.206 238 F HA -0.097 4.428 4.527 -0.003 0.000 0.298 238 F C 2.433 178.158 175.800 -0.123 0.000 1.090 238 F CA 0.686 58.563 58.000 -0.205 0.000 1.323 238 F CB -0.425 38.415 39.000 -0.266 0.000 1.028 238 F HN 0.019 nan 8.300 nan 0.000 0.492 239 Q N -0.690 119.128 119.800 0.029 0.000 2.217 239 Q HA -0.284 4.054 4.340 -0.003 0.000 0.209 239 Q C 2.050 178.089 176.000 0.065 0.000 0.988 239 Q CA 2.048 57.824 55.803 -0.045 0.000 0.878 239 Q CB -0.948 27.597 28.738 -0.322 0.000 0.909 239 Q HN 0.633 nan 8.270 nan 0.000 0.424 240 Y N 0.138 120.477 120.300 0.065 0.000 2.266 240 Y HA 0.015 4.564 4.550 -0.003 0.000 0.294 240 Y C 2.103 178.035 175.900 0.053 0.000 1.127 240 Y CA 0.511 58.684 58.100 0.121 0.000 1.140 240 Y CB -0.207 38.377 38.460 0.207 0.000 1.071 240 Y HN -0.078 nan 8.280 nan 0.000 0.525 241 L N 0.437 121.611 121.223 -0.081 0.000 2.127 241 L HA -0.220 4.118 4.340 -0.003 0.000 0.211 241 L C 1.740 178.521 176.870 -0.149 0.000 1.089 241 L CA 1.517 56.255 54.840 -0.168 0.000 0.757 241 L CB -0.541 41.518 42.059 0.000 0.000 0.899 241 L HN 0.308 nan 8.230 nan 0.000 0.434 242 D N -0.200 120.165 120.400 -0.058 0.000 2.103 242 D HA -0.151 4.488 4.640 -0.003 0.000 0.199 242 D C 2.025 178.276 176.300 -0.082 0.000 0.978 242 D CA 0.756 54.745 54.000 -0.017 0.000 0.829 242 D CB -0.215 40.603 40.800 0.029 0.000 0.981 242 D HN 0.068 nan 8.370 nan 0.000 0.464 243 L N 0.795 121.948 121.223 -0.117 0.000 2.043 243 L HA -0.142 4.196 4.340 -0.003 0.000 0.212 243 L C 2.054 178.818 176.870 -0.178 0.000 1.075 243 L CA 1.376 56.139 54.840 -0.129 0.000 0.752 243 L CB -1.070 40.923 42.059 -0.110 0.000 0.891 243 L HN 0.007 nan 8.230 nan 0.000 0.432 244 L N -0.263 120.786 121.223 -0.290 0.000 1.990 244 L HA -0.252 4.086 4.340 -0.003 0.000 0.213 244 L C 2.919 179.691 176.870 -0.164 0.000 1.072 244 L CA 2.366 57.038 54.840 -0.279 0.000 0.755 244 L CB -1.064 40.750 42.059 -0.408 0.000 0.889 244 L HN 0.634 nan 8.230 nan 0.000 0.432 245 S N -1.268 114.354 115.700 -0.131 0.000 2.383 245 S HA -0.195 4.273 4.470 -0.003 0.000 0.227 245 S C 2.113 176.632 174.600 -0.135 0.000 1.026 245 S CA 0.809 58.952 58.200 -0.095 0.000 0.981 245 S CB -0.610 62.592 63.200 0.002 0.000 0.818 245 S HN 0.420 nan 8.310 nan 0.000 0.472 246 R N 0.878 121.291 120.500 -0.145 0.000 2.105 246 R HA -0.071 4.267 4.340 -0.003 0.000 0.239 246 R C 2.568 178.800 176.300 -0.113 0.000 1.135 246 R CA 1.673 57.682 56.100 -0.152 0.000 0.967 246 R CB -0.837 29.382 30.300 -0.135 0.000 0.861 246 R HN 0.631 nan 8.270 nan 0.000 0.442 247 V N -1.764 118.093 119.914 -0.096 0.000 2.488 247 V HA -0.068 4.050 4.120 -0.003 0.000 0.246 247 V C 1.943 178.002 176.094 -0.059 0.000 1.046 247 V CA 1.086 63.352 62.300 -0.056 0.000 1.053 247 V CB -0.521 31.283 31.823 -0.032 0.000 0.679 247 V HN 0.077 nan 8.190 nan 0.000 0.458 248 L N 0.798 121.964 121.223 -0.096 0.000 2.349 248 L HA -0.061 4.277 4.340 -0.003 0.000 0.220 248 L C 2.343 179.143 176.870 -0.116 0.000 1.130 248 L CA 2.327 57.089 54.840 -0.130 0.000 0.791 248 L CB -0.707 41.276 42.059 -0.126 0.000 0.918 248 L HN 0.667 nan 8.230 nan 0.000 0.444 249 E N -1.209 118.935 120.200 -0.095 0.000 2.152 249 E HA -0.016 4.333 4.350 -0.003 0.000 0.195 249 E C 1.442 178.015 176.600 -0.044 0.000 0.934 249 E CA 0.760 57.109 56.400 -0.084 0.000 0.869 249 E CB -0.007 29.617 29.700 -0.126 0.000 0.842 249 E HN 0.275 nan 8.360 nan 0.000 0.472 250 N N 0.080 118.757 118.700 -0.039 0.000 2.236 250 N HA 0.210 4.948 4.740 -0.003 0.000 0.196 250 N C -0.332 175.197 175.510 0.032 0.000 1.114 250 N CA 0.598 53.642 53.050 -0.009 0.000 0.859 250 N CB 1.030 39.492 38.487 -0.042 0.000 0.982 250 N HN 0.138 nan 8.380 nan 0.000 0.493 251 G N 0.339 109.175 108.800 0.059 0.000 2.335 251 G HA2 0.386 4.344 3.960 -0.003 0.000 0.268 251 G HA3 0.386 4.344 3.960 -0.003 0.000 0.268 251 G C 0.011 175.040 174.900 0.215 0.000 1.228 251 G CA -0.337 44.845 45.100 0.137 0.000 0.968 251 G HN 0.261 nan 8.290 nan 0.000 0.459 252 A N 3.457 126.363 122.820 0.143 0.000 2.404 252 A HA 0.435 4.753 4.320 -0.003 0.000 0.273 252 A C -0.173 177.465 177.584 0.090 0.000 1.144 252 A CA -0.548 51.564 52.037 0.125 0.000 0.806 252 A CB 0.101 19.142 19.000 0.067 0.000 1.080 252 A HN 0.789 nan 8.150 nan 0.000 0.509 253 Y N 3.524 123.768 120.300 -0.093 0.000 2.511 253 Y HA 0.372 4.920 4.550 -0.003 0.000 0.332 253 Y C 0.671 176.428 175.900 -0.238 0.000 1.177 253 Y CA 0.737 58.621 58.100 -0.359 0.000 1.422 253 Y CB 0.422 38.640 38.460 -0.403 0.000 1.271 253 Y HN 0.712 nan 8.280 nan 0.000 0.550 254 R N 4.152 124.241 120.500 -0.685 0.000 2.808 254 R HA 0.409 4.747 4.340 -0.003 0.000 0.272 254 R C -1.060 174.938 176.300 -0.503 0.000 0.995 254 R CA -1.184 54.676 56.100 -0.400 0.000 0.917 254 R CB 2.031 32.163 30.300 -0.281 0.000 1.217 254 R HN 0.600 nan 8.270 nan 0.000 0.471 255 E N 0.984 121.040 120.200 -0.240 0.000 2.285 255 E HA 0.437 4.786 4.350 -0.003 0.000 0.254 255 E C -0.828 175.694 176.600 -0.130 0.000 1.011 255 E CA -0.731 55.562 56.400 -0.178 0.000 0.873 255 E CB 1.567 31.218 29.700 -0.082 0.000 1.229 255 E HN 0.674 nan 8.360 nan 0.000 0.422 256 N N -0.996 117.653 118.700 -0.085 0.000 4.455 256 N HA -0.021 4.717 4.740 -0.003 0.000 0.204 256 N C -0.027 175.473 175.510 -0.018 0.000 1.182 256 N CA -0.560 52.451 53.050 -0.065 0.000 0.916 256 N CB 0.703 39.123 38.487 -0.113 0.000 1.543 256 N HN 0.435 nan 8.380 nan 0.000 0.536 257 R N -0.283 120.220 120.500 0.005 0.000 2.204 257 R HA -0.153 4.185 4.340 -0.003 0.000 0.253 257 R C 1.018 177.336 176.300 0.029 0.000 1.172 257 R CA 2.126 58.240 56.100 0.024 0.000 0.994 257 R CB -1.137 29.192 30.300 0.048 0.000 0.874 257 R HN 0.696 nan 8.270 nan 0.000 0.462 258 T N -2.871 111.703 114.554 0.033 0.000 2.922 258 T HA 0.402 4.750 4.350 -0.003 0.000 0.285 258 T C 1.209 175.910 174.700 0.002 0.000 1.005 258 T CA -0.448 61.663 62.100 0.019 0.000 1.061 258 T CB 1.825 70.694 68.868 0.002 0.000 1.007 258 T HN 0.230 nan 8.240 nan 0.000 0.502 259 G N 1.757 110.552 108.800 -0.009 0.000 2.882 259 G HA2 0.203 4.161 3.960 -0.003 0.000 0.206 259 G HA3 0.203 4.161 3.960 -0.003 0.000 0.206 259 G C 0.394 175.284 174.900 -0.017 0.000 1.155 259 G CA -0.139 44.955 45.100 -0.011 0.000 0.800 259 G HN 0.787 nan 8.290 nan 0.000 0.524 260 I N 1.534 122.091 120.570 -0.021 0.000 2.330 260 I HA 0.202 4.370 4.170 -0.003 0.000 0.289 260 I C -0.104 176.049 176.117 0.060 0.000 1.001 260 I CA -0.447 60.852 61.300 -0.001 0.000 1.193 260 I CB 1.759 39.706 38.000 -0.088 0.000 1.345 260 I HN -0.122 nan 8.210 nan 0.000 0.461 261 S N 3.919 119.591 115.700 -0.047 0.000 2.601 261 S HA 0.511 4.979 4.470 -0.003 0.000 0.271 261 S C 0.224 174.632 174.600 -0.320 0.000 1.305 261 S CA -0.662 57.364 58.200 -0.291 0.000 1.022 261 S CB 1.387 64.268 63.200 -0.532 0.000 0.940 261 S HN 0.760 nan 8.310 nan 0.000 0.525 262 T N -0.437 113.795 114.554 -0.536 0.000 2.916 262 T HA 0.677 5.025 4.350 -0.003 0.000 0.292 262 T C -1.303 173.095 174.700 -0.504 0.000 1.055 262 T CA -0.717 61.139 62.100 -0.407 0.000 1.009 262 T CB 0.585 69.177 68.868 -0.460 0.000 1.118 262 T HN 0.437 nan 8.240 nan 0.000 0.497 263 Y N 0.525 120.746 120.300 -0.132 0.000 2.420 263 Y HA 0.694 5.243 4.550 -0.003 0.000 0.334 263 Y C 0.821 176.712 175.900 -0.015 0.000 1.094 263 Y CA -0.426 57.651 58.100 -0.037 0.000 1.126 263 Y CB 2.182 40.659 38.460 0.029 0.000 1.217 263 Y HN 0.985 nan 8.280 nan 0.000 0.462 264 S N 3.930 119.713 115.700 0.138 0.000 2.547 264 S HA 0.810 5.278 4.470 -0.003 0.000 0.270 264 S C -1.533 173.120 174.600 0.089 0.000 1.150 264 S CA -0.659 57.603 58.200 0.104 0.000 0.850 264 S CB 0.834 64.070 63.200 0.060 0.000 1.118 264 S HN 0.741 nan 8.310 nan 0.000 0.461 265 I N -0.177 120.447 120.570 0.090 0.000 3.095 265 I HA 0.798 4.966 4.170 -0.003 0.000 0.310 265 I C -1.894 174.315 176.117 0.153 0.000 1.196 265 I CA -1.178 60.170 61.300 0.080 0.000 0.985 265 I CB 1.999 39.993 38.000 -0.010 0.000 1.250 265 I HN 0.638 nan 8.210 nan 0.000 0.446 266 F N 2.536 122.474 119.950 -0.020 0.000 2.482 266 F HA 0.740 5.266 4.527 -0.003 0.000 0.331 266 F C 0.573 176.379 175.800 0.009 0.000 1.115 266 F CA 0.069 58.074 58.000 0.008 0.000 0.955 266 F CB 1.711 40.724 39.000 0.021 0.000 1.136 266 F HN 0.924 nan 8.300 nan 0.000 0.452 267 G N 4.552 113.002 108.800 -0.583 0.000 2.452 267 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.275 267 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.275 267 G C -0.594 174.199 174.900 -0.177 0.000 1.131 267 G CA -0.551 44.284 45.100 -0.441 0.000 1.031 267 G HN 0.631 nan 8.290 nan 0.000 0.511 268 Q N -0.579 119.138 119.800 -0.139 0.000 2.207 268 Q HA 0.873 5.211 4.340 -0.003 0.000 0.237 268 Q C 0.822 176.836 176.000 0.023 0.000 0.998 268 Q CA -0.357 55.415 55.803 -0.053 0.000 0.951 268 Q CB 1.696 30.400 28.738 -0.057 0.000 1.213 268 Q HN 1.106 nan 8.270 nan 0.000 0.499 269 M N -1.002 118.633 119.600 0.058 0.000 2.520 269 M HA 0.700 5.178 4.480 -0.003 0.000 0.280 269 M C -1.756 174.563 176.300 0.032 0.000 1.232 269 M CA -0.510 54.860 55.300 0.116 0.000 0.892 269 M CB 2.503 35.280 32.600 0.296 0.000 1.728 269 M HN 0.489 nan 8.290 nan 0.000 0.475 270 M N 1.764 121.353 119.600 -0.019 0.000 2.433 270 M HA 0.604 5.082 4.480 -0.003 0.000 0.290 270 M C -1.191 174.970 176.300 -0.231 0.000 1.173 270 M CA -0.625 54.610 55.300 -0.108 0.000 0.905 270 M CB 3.145 35.774 32.600 0.049 0.000 1.692 270 M HN 0.787 nan 8.290 nan 0.000 0.462 271 R N 1.281 121.522 120.500 -0.432 0.000 2.670 271 R HA 0.819 5.157 4.340 -0.003 0.000 0.289 271 R C -1.975 173.866 176.300 -0.765 0.000 0.965 271 R CA -0.460 55.423 56.100 -0.361 0.000 0.899 271 R CB 2.106 32.347 30.300 -0.099 0.000 1.173 271 R HN 0.568 nan 8.270 nan 0.000 0.456 272 F N 0.343 120.143 119.950 -0.249 0.000 2.569 272 F HA 0.198 4.724 4.527 -0.003 0.000 0.312 272 F C -0.025 175.427 175.800 -0.580 0.000 1.109 272 F CA -1.006 56.725 58.000 -0.448 0.000 0.919 272 F CB 1.852 40.687 39.000 -0.275 0.000 1.211 272 F HN 0.418 nan 8.300 nan 0.000 0.446 273 D N 2.458 122.445 120.400 -0.688 0.000 2.302 273 D HA 0.380 5.018 4.640 -0.003 0.000 0.248 273 D C 0.209 176.407 176.300 -0.169 0.000 1.094 273 D CA 0.037 53.803 54.000 -0.391 0.000 0.897 273 D CB 1.025 41.606 40.800 -0.366 0.000 1.200 273 D HN 0.582 nan 8.370 nan 0.000 0.429 274 M N 2.136 121.681 119.600 -0.093 0.000 2.300 274 M HA 0.206 4.685 4.480 -0.003 0.000 0.313 274 M C 1.598 177.896 176.300 -0.002 0.000 0.988 274 M CA -0.284 54.990 55.300 -0.043 0.000 1.012 274 M CB 0.639 33.229 32.600 -0.017 0.000 1.586 274 M HN 0.325 nan 8.290 nan 0.000 0.562 275 R N 0.781 121.282 120.500 0.001 0.000 2.062 275 R HA -0.044 4.294 4.340 -0.003 0.000 0.229 275 R C 1.549 177.869 176.300 0.034 0.000 1.128 275 R CA 1.040 57.159 56.100 0.031 0.000 0.960 275 R CB 0.168 30.498 30.300 0.050 0.000 0.855 275 R HN 0.232 nan 8.270 nan 0.000 0.432 276 E N -0.222 119.988 120.200 0.016 0.000 2.415 276 E HA 0.060 4.408 4.350 -0.003 0.000 0.197 276 E C 0.295 176.896 176.600 0.002 0.000 1.007 276 E CA 0.357 56.767 56.400 0.017 0.000 0.890 276 E CB 0.961 30.646 29.700 -0.025 0.000 0.891 276 E HN 0.243 nan 8.360 nan 0.000 0.496 277 S N -0.947 114.759 115.700 0.011 0.000 2.661 277 S HA 0.475 4.944 4.470 -0.003 0.000 0.268 277 S C -1.280 173.334 174.600 0.023 0.000 1.162 277 S CA -0.976 57.250 58.200 0.043 0.000 0.817 277 S CB 1.160 64.428 63.200 0.114 0.000 1.141 277 S HN -0.004 nan 8.310 nan 0.000 0.477 278 F N 2.507 122.334 119.950 -0.205 0.000 2.444 278 F HA 0.681 5.207 4.527 -0.003 0.000 0.342 278 F C -2.612 172.762 175.800 -0.710 0.000 1.121 278 F CA -2.412 55.374 58.000 -0.356 0.000 0.997 278 F CB 2.156 40.970 39.000 -0.310 0.000 1.130 278 F HN 0.336 nan 8.300 nan 0.000 0.454 279 P HA 0.123 nan 4.420 nan 0.000 0.220 279 P C -0.802 175.626 177.300 -1.453 0.000 1.806 279 P CA 0.042 61.969 63.100 -1.955 0.000 0.976 279 P CB 0.008 30.904 31.700 -1.340 0.000 1.952 280 L N 1.852 122.456 121.223 -1.030 0.000 2.265 280 L HA 0.254 4.593 4.340 -0.003 0.000 0.288 280 L C -0.080 176.770 176.870 -0.033 0.000 1.058 280 L CA -0.684 53.852 54.840 -0.507 0.000 0.809 280 L CB 0.285 42.124 42.059 -0.367 0.000 1.179 280 L HN 0.036 nan 8.230 nan 0.000 0.429 281 L N 4.374 125.597 121.223 0.000 0.000 2.525 281 L HA 0.087 4.425 4.340 -0.003 0.000 0.278 281 L C 1.356 178.422 176.870 0.327 0.000 1.218 281 L CA 0.450 55.402 54.840 0.186 0.000 0.878 281 L CB 0.222 42.259 42.059 -0.035 0.000 1.127 281 L HN 0.841 nan 8.230 nan 0.000 0.492 282 T N -4.331 110.400 114.554 0.296 0.000 3.022 282 T HA -0.043 4.305 4.350 -0.003 0.000 0.250 282 T C 1.410 176.267 174.700 0.261 0.000 1.060 282 T CA 0.446 62.684 62.100 0.230 0.000 1.013 282 T CB -0.140 68.847 68.868 0.198 0.000 0.982 282 T HN 0.746 nan 8.240 nan 0.000 0.508 283 T N 0.311 114.987 114.554 0.203 0.000 3.118 283 T HA 0.215 4.564 4.350 -0.003 0.000 0.260 283 T C 0.400 175.181 174.700 0.135 0.000 1.139 283 T CA -0.099 62.090 62.100 0.148 0.000 1.085 283 T CB -0.506 68.367 68.868 0.009 0.000 0.934 283 T HN 0.791 nan 8.240 nan 0.000 0.518 284 K N -0.077 120.416 120.400 0.156 0.000 2.556 284 K HA 0.499 4.818 4.320 -0.003 0.000 0.274 284 K C -1.368 175.320 176.600 0.147 0.000 0.966 284 K CA -1.259 55.109 56.287 0.135 0.000 0.865 284 K CB 1.586 34.141 32.500 0.093 0.000 1.444 284 K HN -0.104 nan 8.250 nan 0.000 0.433 285 K N 2.236 122.714 120.400 0.130 0.000 2.278 285 K HA 0.153 4.471 4.320 -0.003 0.000 0.289 285 K C -0.903 175.809 176.600 0.186 0.000 1.080 285 K CA -0.530 55.854 56.287 0.162 0.000 0.934 285 K CB 0.500 33.067 32.500 0.112 0.000 1.093 285 K HN 0.466 nan 8.250 nan 0.000 0.459 286 V N 3.858 123.917 119.914 0.242 0.000 2.583 286 V HA 0.193 4.311 4.120 -0.003 0.000 0.287 286 V C 0.500 176.612 176.094 0.029 0.000 1.051 286 V CA -0.528 61.831 62.300 0.097 0.000 1.010 286 V CB 1.213 33.027 31.823 -0.015 0.000 0.988 286 V HN 0.889 nan 8.190 nan 0.000 0.478 287 A N 4.980 127.800 122.820 0.001 0.000 3.026 287 A HA 0.211 4.529 4.320 -0.003 0.000 0.272 287 A C 1.185 178.627 177.584 -0.236 0.000 1.782 287 A CA -0.119 51.893 52.037 -0.041 0.000 1.451 287 A CB -0.734 18.319 19.000 0.087 0.000 1.081 287 A HN 0.871 nan 8.150 nan 0.000 0.611 288 I N 0.927 121.368 120.570 -0.215 0.000 2.454 288 I HA -0.176 3.992 4.170 -0.003 0.000 0.254 288 I C 2.135 178.049 176.117 -0.339 0.000 1.156 288 I CA 1.441 62.591 61.300 -0.250 0.000 1.433 288 I CB -0.184 37.735 38.000 -0.134 0.000 1.082 288 I HN 0.661 nan 8.210 nan 0.000 0.432 289 R N -0.218 119.987 120.500 -0.492 0.000 2.066 289 R HA -0.120 4.218 4.340 -0.003 0.000 0.232 289 R C 2.296 178.259 176.300 -0.561 0.000 1.131 289 R CA 1.721 57.246 56.100 -0.958 0.000 0.955 289 R CB -0.214 29.540 30.300 -0.910 0.000 0.851 289 R HN 0.398 nan 8.270 nan 0.000 0.432 290 S N 0.912 116.418 115.700 -0.324 0.000 2.368 290 S HA -0.122 4.347 4.470 -0.003 0.000 0.225 290 S C 1.931 176.435 174.600 -0.160 0.000 1.030 290 S CA 1.210 59.307 58.200 -0.170 0.000 0.999 290 S CB -0.211 63.019 63.200 0.051 0.000 0.844 290 S HN 0.292 nan 8.310 nan 0.000 0.459 291 I N 0.555 120.927 120.570 -0.330 0.000 2.208 291 I HA -0.226 3.943 4.170 -0.003 0.000 0.245 291 I C 2.173 178.177 176.117 -0.189 0.000 1.097 291 I CA 1.429 62.497 61.300 -0.388 0.000 1.363 291 I CB -0.313 37.314 38.000 -0.622 0.000 1.051 291 I HN 0.241 nan 8.210 nan 0.000 0.413 292 F N 1.872 121.651 119.950 -0.285 0.000 2.146 292 F HA -0.180 4.345 4.527 -0.002 0.000 0.298 292 F C 2.498 178.211 175.800 -0.144 0.000 1.096 292 F CA 1.555 59.457 58.000 -0.163 0.000 1.275 292 F CB -0.181 38.772 39.000 -0.079 0.000 1.008 292 F HN -0.025 nan 8.300 nan 0.000 0.480 293 E N 0.496 120.474 120.200 -0.370 0.000 2.072 293 E HA -0.241 4.108 4.350 -0.003 0.000 0.191 293 E C 2.156 178.516 176.600 -0.400 0.000 0.985 293 E CA 1.360 57.522 56.400 -0.397 0.000 0.801 293 E CB -0.603 28.931 29.700 -0.277 0.000 0.750 293 E HN 0.675 nan 8.360 nan 0.000 0.452 294 E N 1.098 121.079 120.200 -0.364 0.000 2.031 294 E HA -0.154 4.194 4.350 -0.003 0.000 0.193 294 E C 2.306 178.488 176.600 -0.697 0.000 0.994 294 E CA 0.542 56.667 56.400 -0.457 0.000 0.800 294 E CB -0.163 29.383 29.700 -0.257 0.000 0.752 294 E HN 0.138 nan 8.360 nan 0.000 0.447 295 L N 0.651 121.589 121.223 -0.476 0.000 2.064 295 L HA -0.224 4.114 4.340 -0.003 0.000 0.216 295 L C 2.462 179.181 176.870 -0.252 0.000 1.077 295 L CA 1.412 56.083 54.840 -0.281 0.000 0.766 295 L CB -0.227 41.717 42.059 -0.193 0.000 0.890 295 L HN 0.353 nan 8.230 nan 0.000 0.435 296 I N -2.012 118.309 120.570 -0.415 0.000 3.035 296 I HA -0.131 4.037 4.170 -0.003 0.000 0.271 296 I C 1.818 177.888 176.117 -0.077 0.000 1.190 296 I CA 0.452 61.564 61.300 -0.313 0.000 1.472 296 I CB -0.263 37.372 38.000 -0.609 0.000 1.116 296 I HN 0.276 nan 8.210 nan 0.000 0.443 297 W N 0.833 121.929 121.300 -0.340 0.000 2.280 297 W HA -0.346 4.313 4.660 -0.003 0.000 0.332 297 W C 2.341 178.762 176.519 -0.162 0.000 1.300 297 W CA 2.177 59.351 57.345 -0.286 0.000 1.274 297 W CB -1.151 28.009 29.460 -0.500 0.000 1.141 297 W HN 0.168 nan 8.180 nan 0.000 0.474 298 F N -0.421 119.453 119.950 -0.126 0.000 2.134 298 F HA -0.170 4.355 4.527 -0.003 0.000 0.299 298 F C 2.417 178.075 175.800 -0.236 0.000 1.097 298 F CA 1.229 58.949 58.000 -0.466 0.000 1.264 298 F CB -1.595 36.928 39.000 -0.795 0.000 1.001 298 F HN -0.144 nan 8.300 nan 0.000 0.479 299 I N 0.012 120.688 120.570 0.177 0.000 2.286 299 I HA -0.277 3.891 4.170 -0.003 0.000 0.248 299 I C 1.979 178.182 176.117 0.144 0.000 1.115 299 I CA 1.178 62.631 61.300 0.255 0.000 1.392 299 I CB -0.365 37.761 38.000 0.210 0.000 1.065 299 I HN -0.002 nan 8.210 nan 0.000 0.418 300 K N 0.910 121.356 120.400 0.077 0.000 2.555 300 K HA 0.078 4.397 4.320 -0.003 0.000 0.193 300 K C 1.341 177.971 176.600 0.051 0.000 1.032 300 K CA 0.903 57.230 56.287 0.067 0.000 1.004 300 K CB -0.322 32.224 32.500 0.076 0.000 0.804 300 K HN 0.477 nan 8.250 nan 0.000 0.496 301 G N 2.411 111.216 108.800 0.008 0.000 2.153 301 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.252 301 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.252 301 G C -0.293 174.590 174.900 -0.028 0.000 0.994 301 G CA 0.319 45.415 45.100 -0.007 0.000 0.698 301 G HN 0.383 nan 8.290 nan 0.000 0.521 302 D N 0.252 120.528 120.400 -0.206 0.000 2.304 302 D HA 0.523 5.161 4.640 -0.003 0.000 0.250 302 D C 1.664 177.479 176.300 -0.809 0.000 1.107 302 D CA 0.678 54.486 54.000 -0.320 0.000 0.885 302 D CB 1.023 41.696 40.800 -0.212 0.000 1.192 302 D HN 0.328 nan 8.370 nan 0.000 0.436 303 T N -0.044 114.242 114.554 -0.446 0.000 3.043 303 T HA 0.147 4.495 4.350 -0.003 0.000 0.272 303 T C 0.518 175.162 174.700 -0.094 0.000 0.990 303 T CA -0.545 61.262 62.100 -0.489 0.000 0.897 303 T CB -0.568 68.120 68.868 -0.299 0.000 1.111 303 T HN 0.364 nan 8.240 nan 0.000 0.529 304 N N 0.770 119.481 118.700 0.019 0.000 2.402 304 N HA 0.387 5.125 4.740 -0.003 0.000 0.252 304 N C 1.560 177.178 175.510 0.181 0.000 1.118 304 N CA -0.206 52.824 53.050 -0.034 0.000 0.945 304 N CB 0.445 38.673 38.487 -0.431 0.000 1.147 304 N HN 0.322 nan 8.380 nan 0.000 0.495 305 G N 3.095 111.992 108.800 0.163 0.000 2.535 305 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.218 305 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.218 305 G C 1.108 175.944 174.900 -0.106 0.000 1.122 305 G CA 0.508 45.598 45.100 -0.016 0.000 0.769 305 G HN 0.645 nan 8.290 nan 0.000 0.549 306 N N -0.445 118.210 118.700 -0.075 0.000 2.409 306 N HA 0.007 4.745 4.740 -0.003 0.000 0.179 306 N C 1.698 177.244 175.510 0.060 0.000 1.032 306 N CA 0.303 53.346 53.050 -0.012 0.000 0.898 306 N CB -0.179 38.325 38.487 0.029 0.000 0.971 306 N HN 0.535 nan 8.380 nan 0.000 0.441 307 H N -0.767 118.287 119.070 -0.027 0.000 2.491 307 H HA -0.013 4.541 4.556 -0.003 0.000 0.290 307 H C 1.086 176.283 175.328 -0.218 0.000 1.050 307 H CA 0.216 56.234 56.048 -0.051 0.000 1.309 307 H CB 0.399 30.214 29.762 0.088 0.000 1.392 307 H HN 0.111 nan 8.280 nan 0.000 0.554 308 L N 0.232 121.283 121.223 -0.287 0.000 2.145 308 L HA -0.048 4.290 4.340 -0.003 0.000 0.201 308 L C 2.236 178.905 176.870 -0.334 0.000 1.075 308 L CA 1.089 55.662 54.840 -0.444 0.000 0.773 308 L CB -0.665 40.970 42.059 -0.708 0.000 0.936 308 L HN 0.274 nan 8.230 nan 0.000 0.451 309 I N -0.409 120.012 120.570 -0.249 0.000 2.151 309 I HA -0.348 3.821 4.170 -0.003 0.000 0.243 309 I C 2.337 178.372 176.117 -0.136 0.000 1.080 309 I CA 1.301 62.488 61.300 -0.189 0.000 1.339 309 I CB -0.319 37.674 38.000 -0.011 0.000 1.039 309 I HN 0.334 nan 8.210 nan 0.000 0.409 310 E N 0.964 121.128 120.200 -0.060 0.000 2.097 310 E HA -0.242 4.107 4.350 -0.003 0.000 0.196 310 E C 1.671 178.229 176.600 -0.070 0.000 1.000 310 E CA 1.339 57.725 56.400 -0.024 0.000 0.804 310 E CB -0.002 29.713 29.700 0.025 0.000 0.740 310 E HN 0.427 nan 8.360 nan 0.000 0.454 311 K N 0.378 120.701 120.400 -0.129 0.000 2.522 311 K HA 0.057 4.375 4.320 -0.003 0.000 0.194 311 K C -0.386 176.082 176.600 -0.220 0.000 1.026 311 K CA 0.113 56.313 56.287 -0.145 0.000 1.119 311 K CB 0.241 32.655 32.500 -0.144 0.000 0.856 311 K HN 0.004 nan 8.250 nan 0.000 0.513 312 K N 0.354 120.569 120.400 -0.308 0.000 3.162 312 K HA -0.144 4.174 4.320 -0.003 0.000 0.268 312 K C -0.994 175.172 176.600 -0.723 0.000 1.062 312 K CA 0.169 56.161 56.287 -0.491 0.000 0.769 312 K CB -1.738 30.675 32.500 -0.144 0.000 1.274 312 K HN -0.021 nan 8.250 nan 0.000 0.478 313 V N 1.073 120.503 119.914 -0.806 0.000 2.448 313 V HA 0.293 4.411 4.120 -0.003 0.000 0.295 313 V C 0.052 175.717 176.094 -0.715 0.000 1.025 313 V CA -0.526 61.419 62.300 -0.593 0.000 0.859 313 V CB 1.235 32.829 31.823 -0.381 0.000 0.988 313 V HN 0.272 nan 8.190 nan 0.000 0.431 314 Y N 3.715 123.973 120.300 -0.071 0.000 2.500 314 Y HA 0.249 4.797 4.550 -0.003 0.000 0.246 314 Y C 1.899 177.749 175.900 -0.083 0.000 1.146 314 Y CA -0.202 57.857 58.100 -0.068 0.000 1.230 314 Y CB -0.065 38.359 38.460 -0.059 0.000 1.214 314 Y HN 0.680 nan 8.280 nan 0.000 0.526 315 I N -3.206 117.354 120.570 -0.017 0.000 2.300 315 I HA -0.274 3.895 4.170 -0.003 0.000 0.252 315 I C 1.396 177.385 176.117 -0.213 0.000 1.119 315 I CA 1.919 63.125 61.300 -0.157 0.000 1.384 315 I CB -0.299 37.556 38.000 -0.242 0.000 1.062 315 I HN 0.152 nan 8.210 nan 0.000 0.426 316 W N 0.931 122.147 121.300 -0.140 0.000 3.239 316 W HA 0.281 4.939 4.660 -0.003 0.000 0.348 316 W C 2.452 178.916 176.519 -0.091 0.000 1.183 316 W CA -0.069 57.204 57.345 -0.121 0.000 1.819 316 W CB 0.324 29.658 29.460 -0.210 0.000 1.091 316 W HN -0.016 nan 8.180 nan 0.000 0.629 317 S N 0.127 115.890 115.700 0.105 0.000 2.343 317 S HA -0.151 4.317 4.470 -0.003 0.000 0.219 317 S C 2.234 176.848 174.600 0.023 0.000 1.033 317 S CA 1.798 60.048 58.200 0.084 0.000 1.014 317 S CB -0.990 62.268 63.200 0.097 0.000 0.915 317 S HN 0.432 nan 8.310 nan 0.000 0.435 318 G N 2.001 110.767 108.800 -0.057 0.000 2.624 318 G HA2 -0.316 3.643 3.960 -0.003 0.000 0.221 318 G HA3 -0.316 3.643 3.960 -0.003 0.000 0.221 318 G C 1.086 175.843 174.900 -0.237 0.000 1.169 318 G CA 1.592 46.606 45.100 -0.143 0.000 0.771 318 G HN 0.518 nan 8.290 nan 0.000 0.598 319 N N 0.613 119.171 118.700 -0.237 0.000 2.521 319 N HA 0.207 4.945 4.740 -0.003 0.000 0.188 319 N C 1.682 177.247 175.510 0.092 0.000 1.146 319 N CA 0.841 53.686 53.050 -0.341 0.000 0.893 319 N CB 0.270 38.683 38.487 -0.124 0.000 0.975 319 N HN 0.344 nan 8.380 nan 0.000 0.451 320 G N -1.100 107.777 108.800 0.129 0.000 3.104 320 G HA2 -0.006 3.953 3.960 -0.003 0.000 0.237 320 G HA3 -0.006 3.953 3.960 -0.003 0.000 0.237 320 G C 0.256 175.242 174.900 0.143 0.000 1.035 320 G CA -0.145 45.058 45.100 0.172 0.000 0.844 320 G HN 0.313 nan 8.290 nan 0.000 0.531 321 S N 0.277 116.055 115.700 0.131 0.000 2.566 321 S HA 0.144 4.612 4.470 -0.003 0.000 0.280 321 S C 1.472 176.141 174.600 0.115 0.000 1.343 321 S CA 0.260 58.523 58.200 0.106 0.000 1.036 321 S CB 1.724 64.976 63.200 0.087 0.000 0.866 321 S HN 0.072 nan 8.310 nan 0.000 0.526 322 K N 1.661 122.103 120.400 0.070 0.000 2.059 322 K HA -0.188 4.130 4.320 -0.003 0.000 0.212 322 K C 1.828 178.453 176.600 0.042 0.000 1.050 322 K CA 2.410 58.725 56.287 0.046 0.000 0.927 322 K CB -0.623 31.896 32.500 0.033 0.000 0.714 322 K HN 0.791 nan 8.250 nan 0.000 0.447 323 E N -0.985 119.249 120.200 0.057 0.000 2.051 323 E HA -0.174 4.174 4.350 -0.003 0.000 0.192 323 E C 1.938 178.573 176.600 0.058 0.000 0.991 323 E CA 1.548 57.977 56.400 0.049 0.000 0.799 323 E CB -0.640 29.093 29.700 0.055 0.000 0.748 323 E HN 0.463 nan 8.360 nan 0.000 0.449 324 Y N 0.688 120.984 120.300 -0.005 0.000 2.145 324 Y HA -0.187 4.362 4.550 -0.002 0.000 0.286 324 Y C 1.846 177.739 175.900 -0.011 0.000 1.145 324 Y CA 1.166 59.263 58.100 -0.005 0.000 1.148 324 Y CB -0.256 38.206 38.460 0.003 0.000 0.981 324 Y HN 0.011 nan 8.280 nan 0.000 0.507 325 L N 0.726 121.926 121.223 -0.038 0.000 2.083 325 L HA -0.178 4.160 4.340 -0.003 0.000 0.209 325 L C 2.331 179.097 176.870 -0.174 0.000 1.083 325 L CA 1.923 56.683 54.840 -0.134 0.000 0.752 325 L CB -1.285 40.759 42.059 -0.024 0.000 0.899 325 L HN 0.287 nan 8.230 nan 0.000 0.433 326 E N -0.502 119.633 120.200 -0.109 0.000 2.204 326 E HA -0.200 4.148 4.350 -0.003 0.000 0.194 326 E C 2.367 178.902 176.600 -0.108 0.000 0.989 326 E CA 0.798 57.147 56.400 -0.084 0.000 0.824 326 E CB -0.041 29.634 29.700 -0.041 0.000 0.756 326 E HN 0.337 nan 8.360 nan 0.000 0.477 327 R N 0.317 120.719 120.500 -0.165 0.000 2.254 327 R HA 0.067 4.405 4.340 -0.003 0.000 0.195 327 R C 1.457 177.649 176.300 -0.180 0.000 0.957 327 R CA 0.900 56.911 56.100 -0.149 0.000 1.024 327 R CB -0.028 30.189 30.300 -0.138 0.000 0.952 327 R HN 0.368 nan 8.270 nan 0.000 0.484 328 I N -3.695 116.718 120.570 -0.261 0.000 3.974 328 I HA 0.513 4.682 4.170 -0.003 0.000 0.334 328 I C 0.478 176.509 176.117 -0.143 0.000 1.437 328 I CA 0.151 61.316 61.300 -0.225 0.000 1.113 328 I CB 1.232 39.026 38.000 -0.343 0.000 1.063 328 I HN 0.155 nan 8.210 nan 0.000 0.400 329 G N 2.280 111.012 108.800 -0.113 0.000 2.130 329 G HA2 -0.198 3.761 3.960 -0.003 0.000 0.216 329 G HA3 -0.198 3.761 3.960 -0.003 0.000 0.216 329 G C 0.084 174.969 174.900 -0.024 0.000 0.999 329 G CA 0.062 45.135 45.100 -0.044 0.000 0.686 329 G HN 0.394 nan 8.290 nan 0.000 0.515 330 L N 0.609 121.751 121.223 -0.135 0.000 3.218 330 L HA 0.353 4.692 4.340 -0.003 0.000 0.279 330 L C 2.247 178.904 176.870 -0.355 0.000 1.287 330 L CA 0.234 54.872 54.840 -0.336 0.000 1.024 330 L CB 0.248 42.127 42.059 -0.300 0.000 1.409 330 L HN 0.230 nan 8.230 nan 0.000 0.580 331 G N 0.267 108.989 108.800 -0.130 0.000 2.475 331 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.220 331 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.220 331 G C 1.403 176.282 174.900 -0.036 0.000 1.125 331 G CA 0.986 46.051 45.100 -0.059 0.000 0.755 331 G HN 0.697 nan 8.290 nan 0.000 0.565 332 H N -0.393 118.673 119.070 -0.006 0.000 2.545 332 H HA 0.142 4.697 4.556 -0.002 0.000 0.282 332 H C 1.156 176.494 175.328 0.017 0.000 1.020 332 H CA 0.475 56.526 56.048 0.005 0.000 1.243 332 H CB 0.018 29.781 29.762 0.002 0.000 1.377 332 H HN 0.145 nan 8.280 nan 0.000 0.581 333 R N 2.225 122.575 120.500 -0.249 0.000 2.410 333 R HA 0.096 4.434 4.340 -0.003 0.000 0.288 333 R C -0.139 176.141 176.300 -0.034 0.000 1.051 333 R CA -0.493 55.514 56.100 -0.154 0.000 1.021 333 R CB 0.731 30.862 30.300 -0.282 0.000 1.032 333 R HN 0.462 nan 8.270 nan 0.000 0.481 334 E N 1.795 122.006 120.200 0.020 0.000 2.404 334 E HA -0.096 4.252 4.350 -0.003 0.000 0.261 334 E C 0.366 176.983 176.600 0.029 0.000 1.074 334 E CA 0.018 56.444 56.400 0.044 0.000 0.917 334 E CB 0.840 30.596 29.700 0.092 0.000 0.965 334 E HN 0.662 nan 8.360 nan 0.000 0.433 335 E N 3.169 123.394 120.200 0.041 0.000 2.149 335 E HA -0.325 4.023 4.350 -0.003 0.000 0.215 335 E C 0.283 176.911 176.600 0.045 0.000 1.055 335 E CA 2.684 59.110 56.400 0.043 0.000 0.870 335 E CB -0.108 29.620 29.700 0.048 0.000 0.764 335 E HN 0.639 nan 8.360 nan 0.000 0.463 336 N N 0.080 118.802 118.700 0.036 0.000 2.389 336 N HA 0.073 4.812 4.740 -0.003 0.000 0.260 336 N C -1.296 174.230 175.510 0.027 0.000 1.191 336 N CA -0.067 53.008 53.050 0.041 0.000 0.885 336 N CB 0.651 39.160 38.487 0.036 0.000 1.162 336 N HN 0.055 nan 8.380 nan 0.000 0.512 337 D N 1.234 121.637 120.400 0.004 0.000 2.422 337 D HA 0.100 4.738 4.640 -0.003 0.000 0.227 337 D C 0.880 177.160 176.300 -0.033 0.000 1.190 337 D CA -0.186 53.801 54.000 -0.022 0.000 0.905 337 D CB 0.592 41.376 40.800 -0.026 0.000 1.034 337 D HN 0.250 nan 8.370 nan 0.000 0.507 338 L N 2.684 123.883 121.223 -0.041 0.000 2.551 338 L HA 0.178 4.516 4.340 -0.003 0.000 0.228 338 L C 1.595 178.314 176.870 -0.253 0.000 1.153 338 L CA 0.313 55.111 54.840 -0.069 0.000 0.851 338 L CB -0.808 41.233 42.059 -0.029 0.000 0.959 338 L HN 0.563 nan 8.230 nan 0.000 0.451 339 G N 0.851 109.391 108.800 -0.433 0.000 2.741 339 G HA2 -0.214 3.745 3.960 -0.003 0.000 0.222 339 G HA3 -0.214 3.745 3.960 -0.003 0.000 0.222 339 G C -2.557 171.601 174.900 -1.236 0.000 1.364 339 G CA -0.462 44.030 45.100 -1.014 0.000 0.866 339 G HN 0.075 nan 8.290 nan 0.000 0.555 340 P HA 0.286 nan 4.420 nan 0.000 0.230 340 P C 1.058 178.063 177.300 -0.491 0.000 1.791 340 P CA -0.103 62.358 63.100 -1.065 0.000 1.020 340 P CB -0.810 30.272 31.700 -1.030 0.000 1.977 341 I N -2.157 118.136 120.570 -0.462 0.000 3.545 341 I HA 0.124 4.292 4.170 -0.003 0.000 0.207 341 I C 1.484 177.374 176.117 -0.377 0.000 1.437 341 I CA -0.710 60.335 61.300 -0.426 0.000 0.700 341 I CB -0.607 37.159 38.000 -0.390 0.000 1.832 341 I HN -0.091 nan 8.210 nan 0.000 0.908 342 Y N 1.083 121.094 120.300 -0.482 0.000 2.069 342 Y HA -0.185 4.363 4.550 -0.002 0.000 0.278 342 Y C 2.687 178.136 175.900 -0.752 0.000 1.175 342 Y CA 2.499 60.173 58.100 -0.710 0.000 1.134 342 Y CB -1.016 36.602 38.460 -1.403 0.000 0.965 342 Y HN 0.703 nan 8.280 nan 0.000 0.498 343 G N -2.145 106.307 108.800 -0.580 0.000 2.539 343 G HA2 -0.188 3.771 3.960 -0.003 0.000 0.215 343 G HA3 -0.188 3.771 3.960 -0.003 0.000 0.215 343 G C 1.514 176.373 174.900 -0.068 0.000 1.141 343 G CA 0.194 45.034 45.100 -0.433 0.000 0.806 343 G HN 0.395 nan 8.290 nan 0.000 0.533 344 F N 1.487 121.324 119.950 -0.189 0.000 2.091 344 F HA -0.173 4.352 4.527 -0.003 0.000 0.299 344 F C 2.875 178.694 175.800 0.032 0.000 1.103 344 F CA 1.824 59.795 58.000 -0.048 0.000 1.228 344 F CB 0.221 39.117 39.000 -0.173 0.000 0.984 344 F HN 0.074 nan 8.300 nan 0.000 0.477 345 Q N -0.759 119.143 119.800 0.170 0.000 2.167 345 Q HA -0.203 4.135 4.340 -0.003 0.000 0.202 345 Q C 2.028 178.268 176.000 0.401 0.000 0.970 345 Q CA 1.452 57.423 55.803 0.281 0.000 0.855 345 Q CB -0.935 28.004 28.738 0.335 0.000 0.911 345 Q HN 0.543 nan 8.270 nan 0.000 0.438 346 W N 0.977 122.304 121.300 0.044 0.000 2.388 346 W HA -0.052 4.606 4.660 -0.003 0.000 0.294 346 W C 1.909 178.378 176.519 -0.084 0.000 1.212 346 W CA 0.648 58.004 57.345 0.018 0.000 1.271 346 W CB -0.105 29.372 29.460 0.027 0.000 1.126 346 W HN 0.125 nan 8.180 nan 0.000 0.535 347 R N -1.595 118.899 120.500 -0.009 0.000 2.307 347 R HA 0.101 4.440 4.340 -0.003 0.000 0.200 347 R C 0.106 175.972 176.300 -0.723 0.000 0.893 347 R CA 0.662 56.534 56.100 -0.380 0.000 1.042 347 R CB -0.401 29.572 30.300 -0.545 0.000 1.059 347 R HN 0.259 nan 8.270 nan 0.000 0.530 348 H N -0.975 117.951 119.070 -0.240 0.000 2.901 348 H HA 0.117 4.671 4.556 -0.002 0.000 0.227 348 H C -0.848 174.284 175.328 -0.327 0.000 1.390 348 H CA -0.919 54.882 56.048 -0.411 0.000 1.120 348 H CB -0.411 28.769 29.762 -0.969 0.000 2.131 348 H HN -0.008 nan 8.280 nan 0.000 0.549 349 Y N 2.669 122.914 120.300 -0.090 0.000 2.895 349 Y HA -0.173 4.376 4.550 -0.002 0.000 0.334 349 Y C 0.990 176.906 175.900 0.027 0.000 1.261 349 Y CA 0.879 58.979 58.100 0.000 0.000 1.560 349 Y CB 0.191 38.672 38.460 0.035 0.000 1.253 349 Y HN 0.397 nan 8.280 nan 0.000 0.582 350 N N 1.980 120.321 118.700 -0.598 0.000 2.753 350 N HA -0.170 4.568 4.740 -0.003 0.000 0.251 350 N C -0.049 175.436 175.510 -0.041 0.000 1.097 350 N CA 1.054 53.913 53.050 -0.319 0.000 0.786 350 N CB -1.232 37.169 38.487 -0.142 0.000 1.137 350 N HN 0.896 nan 8.380 nan 0.000 0.566 351 G N 0.033 108.853 108.800 0.033 0.000 2.539 351 G HA2 0.274 4.232 3.960 -0.003 0.000 0.258 351 G HA3 0.274 4.232 3.960 -0.003 0.000 0.258 351 G C -0.169 174.911 174.900 0.299 0.000 1.202 351 G CA -0.314 44.874 45.100 0.148 0.000 0.851 351 G HN 0.257 nan 8.290 nan 0.000 0.556 352 E N 0.402 120.762 120.200 0.267 0.000 2.070 352 E HA 0.103 4.451 4.350 -0.003 0.000 0.282 352 E C -0.988 175.803 176.600 0.317 0.000 1.104 352 E CA -0.295 56.240 56.400 0.226 0.000 0.876 352 E CB 0.462 30.246 29.700 0.140 0.000 1.055 352 E HN 0.457 nan 8.360 nan 0.000 0.401 353 Y N 4.230 124.558 120.300 0.046 0.000 2.359 353 Y HA 0.042 4.591 4.550 -0.003 0.000 0.330 353 Y C 0.695 176.612 175.900 0.029 0.000 1.143 353 Y CA 0.781 58.793 58.100 -0.147 0.000 1.318 353 Y CB 0.768 38.880 38.460 -0.580 0.000 1.234 353 Y HN 0.459 nan 8.280 nan 0.000 0.522 354 K N 1.321 121.546 120.400 -0.292 0.000 2.831 354 K HA 0.237 4.555 4.320 -0.003 0.000 0.251 354 K C -0.112 176.334 176.600 -0.256 0.000 1.221 354 K CA 0.574 56.767 56.287 -0.156 0.000 0.976 354 K CB 0.330 32.758 32.500 -0.119 0.000 1.745 354 K HN 0.702 nan 8.250 nan 0.000 0.414 355 T N -1.919 112.437 114.554 -0.330 0.000 2.864 355 T HA 0.232 4.581 4.350 -0.003 0.000 0.289 355 T C 1.009 175.521 174.700 -0.313 0.000 1.082 355 T CA -0.825 61.148 62.100 -0.212 0.000 1.009 355 T CB 1.205 70.059 68.868 -0.024 0.000 1.234 355 T HN 0.314 nan 8.240 nan 0.000 0.526 356 M N -0.200 119.298 119.600 -0.170 0.000 2.549 356 M HA 0.031 4.509 4.480 -0.003 0.000 0.260 356 M C 0.976 177.191 176.300 -0.141 0.000 1.076 356 M CA 1.449 56.670 55.300 -0.131 0.000 1.090 356 M CB -1.022 31.453 32.600 -0.208 0.000 1.418 356 M HN 0.763 nan 8.290 nan 0.000 0.486 357 H N 0.466 119.546 119.070 0.018 0.000 2.547 357 H HA 0.221 4.775 4.556 -0.003 0.000 0.272 357 H C 0.003 175.292 175.328 -0.066 0.000 0.971 357 H CA -0.192 55.855 56.048 -0.001 0.000 1.245 357 H CB 0.236 29.990 29.762 -0.014 0.000 1.440 357 H HN 0.396 nan 8.280 nan 0.000 0.540 358 D N 1.551 121.909 120.400 -0.069 0.000 2.382 358 D HA -0.039 4.599 4.640 -0.003 0.000 0.245 358 D C -0.142 175.847 176.300 -0.520 0.000 1.120 358 D CA 0.188 53.971 54.000 -0.362 0.000 0.890 358 D CB 1.071 41.515 40.800 -0.593 0.000 1.201 358 D HN 0.318 nan 8.370 nan 0.000 0.433 359 D N 1.534 121.683 120.400 -0.417 0.000 2.422 359 D HA -0.009 4.629 4.640 -0.003 0.000 0.227 359 D C -0.114 175.965 176.300 -0.370 0.000 1.190 359 D CA -0.243 53.605 54.000 -0.253 0.000 0.905 359 D CB -0.125 40.602 40.800 -0.120 0.000 1.034 359 D HN 0.253 nan 8.370 nan 0.000 0.507 360 Y N 1.929 122.152 120.300 -0.128 0.000 2.462 360 Y HA 0.078 4.626 4.550 -0.003 0.000 0.293 360 Y C 1.561 177.306 175.900 -0.259 0.000 1.195 360 Y CA -0.122 57.812 58.100 -0.277 0.000 1.276 360 Y CB -0.284 37.842 38.460 -0.558 0.000 1.082 360 Y HN 0.303 nan 8.280 nan 0.000 0.514 361 T N -0.306 114.260 114.554 0.019 0.000 2.905 361 T HA 0.278 4.626 4.350 -0.003 0.000 0.299 361 T C 1.433 176.180 174.700 0.079 0.000 1.024 361 T CA 1.321 63.481 62.100 0.099 0.000 1.151 361 T CB 0.158 69.065 68.868 0.064 0.000 0.987 361 T HN 0.810 nan 8.240 nan 0.000 0.535 362 G N 2.972 111.845 108.800 0.122 0.000 2.336 362 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.233 362 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.233 362 G C 0.427 175.389 174.900 0.104 0.000 1.053 362 G CA 0.159 45.312 45.100 0.087 0.000 0.625 362 G HN 1.228 nan 8.290 nan 0.000 0.511 363 V N 1.360 121.347 119.914 0.120 0.000 3.170 363 V HA 0.715 4.833 4.120 -0.003 0.000 0.309 363 V C 1.390 177.574 176.094 0.149 0.000 1.071 363 V CA 1.446 63.812 62.300 0.111 0.000 1.063 363 V CB 0.971 32.855 31.823 0.102 0.000 1.123 363 V HN 2.525 nan 8.190 nan 0.000 0.464 364 G N 2.660 111.517 108.800 0.095 0.000 2.894 364 G HA2 -0.132 3.826 3.960 -0.003 0.000 0.247 364 G HA3 -0.132 3.826 3.960 -0.003 0.000 0.247 364 G C -0.589 174.370 174.900 0.097 0.000 1.442 364 G CA -0.337 44.810 45.100 0.078 0.000 0.897 364 G HN 1.666 nan 8.290 nan 0.000 0.550 365 V N 0.144 120.136 119.914 0.130 0.000 2.432 365 V HA 0.418 4.536 4.120 -0.003 0.000 0.275 365 V C 0.410 176.540 176.094 0.059 0.000 1.043 365 V CA -0.129 62.234 62.300 0.105 0.000 0.925 365 V CB 1.648 33.549 31.823 0.130 0.000 0.985 365 V HN 0.763 nan 8.190 nan 0.000 0.466 366 D N 3.948 124.354 120.400 0.010 0.000 2.435 366 D HA 0.155 4.793 4.640 -0.003 0.000 0.230 366 D C 1.120 177.411 176.300 -0.015 0.000 1.215 366 D CA 0.141 54.117 54.000 -0.040 0.000 0.947 366 D CB 1.051 41.818 40.800 -0.055 0.000 1.048 366 D HN 0.640 nan 8.370 nan 0.000 0.512 367 Q N 1.984 121.780 119.800 -0.007 0.000 2.123 367 Q HA -0.122 4.217 4.340 -0.003 0.000 0.199 367 Q C 1.656 177.630 176.000 -0.043 0.000 0.966 367 Q CA 0.554 56.340 55.803 -0.027 0.000 0.845 367 Q CB 0.234 28.942 28.738 -0.050 0.000 0.907 367 Q HN 0.404 nan 8.270 nan 0.000 0.439 368 L N 0.986 122.184 121.223 -0.042 0.000 2.017 368 L HA -0.138 4.201 4.340 -0.003 0.000 0.208 368 L C 2.202 179.047 176.870 -0.041 0.000 1.073 368 L CA 2.078 56.880 54.840 -0.062 0.000 0.745 368 L CB -0.927 41.130 42.059 -0.003 0.000 0.894 368 L HN 0.143 nan 8.230 nan 0.000 0.432 369 A N -0.856 121.950 122.820 -0.023 0.000 1.877 369 A HA -0.253 4.065 4.320 -0.003 0.000 0.216 369 A C 2.403 179.985 177.584 -0.004 0.000 1.186 369 A CA 2.030 54.059 52.037 -0.013 0.000 0.620 369 A CB -0.538 18.456 19.000 -0.010 0.000 0.822 369 A HN 0.450 nan 8.150 nan 0.000 0.443 370 K N -0.571 119.828 120.400 -0.001 0.000 2.057 370 K HA -0.030 4.289 4.320 -0.003 0.000 0.207 370 K C 2.011 178.631 176.600 0.033 0.000 1.049 370 K CA 1.063 57.358 56.287 0.014 0.000 0.931 370 K CB -0.292 32.213 32.500 0.009 0.000 0.714 370 K HN 0.464 nan 8.250 nan 0.000 0.440 371 L N 1.421 122.656 121.223 0.021 0.000 1.990 371 L HA -0.245 4.093 4.340 -0.003 0.000 0.213 371 L C 2.096 178.992 176.870 0.043 0.000 1.072 371 L CA 1.837 56.706 54.840 0.048 0.000 0.755 371 L CB -0.410 41.631 42.059 -0.030 0.000 0.889 371 L HN 0.285 nan 8.230 nan 0.000 0.432 372 I N -0.219 120.346 120.570 -0.008 0.000 2.226 372 I HA -0.295 3.874 4.170 -0.003 0.000 0.245 372 I C 2.476 178.604 176.117 0.019 0.000 1.100 372 I CA 1.143 62.436 61.300 -0.012 0.000 1.374 372 I CB -0.233 37.751 38.000 -0.027 0.000 1.057 372 I HN 0.299 nan 8.210 nan 0.000 0.413 373 E N 0.764 120.981 120.200 0.028 0.000 2.077 373 E HA -0.169 4.179 4.350 -0.003 0.000 0.193 373 E C 2.125 178.769 176.600 0.073 0.000 0.989 373 E CA 1.662 58.084 56.400 0.037 0.000 0.800 373 E CB -0.310 29.407 29.700 0.028 0.000 0.746 373 E HN 0.329 nan 8.360 nan 0.000 0.452 374 T N 0.660 115.283 114.554 0.115 0.000 2.788 374 T HA -0.085 4.263 4.350 -0.003 0.000 0.268 374 T C 1.894 176.750 174.700 0.260 0.000 1.044 374 T CA 1.019 63.242 62.100 0.205 0.000 1.139 374 T CB -0.174 68.863 68.868 0.282 0.000 0.867 374 T HN 0.097 nan 8.240 nan 0.000 0.454 375 L N 0.920 122.232 121.223 0.148 0.000 2.005 375 L HA -0.101 4.238 4.340 -0.003 0.000 0.207 375 L C 2.753 179.724 176.870 0.168 0.000 1.072 375 L CA 1.362 56.228 54.840 0.044 0.000 0.744 375 L CB -0.456 41.619 42.059 0.026 0.000 0.895 375 L HN 0.325 nan 8.230 nan 0.000 0.433 376 K N 0.090 120.555 120.400 0.108 0.000 2.025 376 K HA -0.133 4.185 4.320 -0.003 0.000 0.207 376 K C 1.598 178.252 176.600 0.091 0.000 1.049 376 K CA 1.931 58.261 56.287 0.073 0.000 0.933 376 K CB -0.525 31.962 32.500 -0.022 0.000 0.714 376 K HN 0.353 nan 8.250 nan 0.000 0.438 377 N N 0.467 119.217 118.700 0.082 0.000 2.250 377 N HA -0.085 4.653 4.740 -0.003 0.000 0.181 377 N C 0.516 176.080 175.510 0.091 0.000 1.017 377 N CA 0.776 53.869 53.050 0.073 0.000 0.866 377 N CB 0.108 38.628 38.487 0.054 0.000 0.985 377 N HN 0.084 nan 8.380 nan 0.000 0.429 378 N N -0.287 118.494 118.700 0.135 0.000 2.642 378 N HA 0.199 4.937 4.740 -0.003 0.000 0.308 378 N C -2.187 173.449 175.510 0.209 0.000 1.914 378 N CA -1.891 51.242 53.050 0.138 0.000 0.893 378 N CB 0.700 39.250 38.487 0.104 0.000 1.322 378 N HN -0.014 nan 8.380 nan 0.000 0.490 379 P HA -0.172 nan 4.420 nan 0.000 0.216 379 P C 0.496 177.848 177.300 0.087 0.000 1.153 379 P CA 1.245 64.376 63.100 0.050 0.000 0.858 379 P CB 0.323 31.997 31.700 -0.045 0.000 0.789 380 K N -0.162 120.275 120.400 0.061 0.000 2.589 380 K HA 0.046 4.364 4.320 -0.003 0.000 0.192 380 K C 0.348 177.014 176.600 0.109 0.000 1.029 380 K CA 0.226 56.541 56.287 0.047 0.000 1.031 380 K CB -0.675 31.840 32.500 0.025 0.000 0.821 380 K HN 0.211 nan 8.250 nan 0.000 0.502 381 D N 0.913 121.415 120.400 0.171 0.000 2.283 381 D HA 0.145 4.783 4.640 -0.003 0.000 0.248 381 D C 0.507 176.755 176.300 -0.087 0.000 1.072 381 D CA -0.197 53.800 54.000 -0.004 0.000 0.929 381 D CB 0.860 41.573 40.800 -0.144 0.000 1.182 381 D HN -0.083 nan 8.370 nan 0.000 0.433 382 R N 1.547 121.987 120.500 -0.100 0.000 2.507 382 R HA 0.231 4.570 4.340 -0.003 0.000 0.298 382 R C 0.477 176.718 176.300 -0.098 0.000 0.999 382 R CA -0.039 56.051 56.100 -0.016 0.000 1.082 382 R CB 0.656 30.976 30.300 0.035 0.000 1.246 382 R HN 0.035 nan 8.270 nan 0.000 0.553 383 R N 0.293 120.627 120.500 -0.277 0.000 2.586 383 R HA 0.141 4.479 4.340 -0.003 0.000 0.336 383 R C -0.400 175.791 176.300 -0.182 0.000 1.060 383 R CA -0.082 55.906 56.100 -0.186 0.000 1.079 383 R CB 0.299 30.511 30.300 -0.147 0.000 1.317 383 R HN 0.224 nan 8.270 nan 0.000 0.568 384 H N 0.984 120.106 119.070 0.085 0.000 2.998 384 H HA 0.128 4.682 4.556 -0.003 0.000 0.241 384 H C -0.019 175.406 175.328 0.161 0.000 1.852 384 H CA 0.160 56.285 56.048 0.129 0.000 1.419 384 H CB 0.074 29.945 29.762 0.182 0.000 1.793 384 H HN -0.006 nan 8.280 nan 0.000 0.553 385 I N 2.578 123.239 120.570 0.152 0.000 2.530 385 I HA 0.166 4.334 4.170 -0.003 0.000 0.297 385 I C 0.024 176.184 176.117 0.071 0.000 1.011 385 I CA -0.999 60.359 61.300 0.097 0.000 1.107 385 I CB 2.364 40.377 38.000 0.022 0.000 1.285 385 I HN 0.192 nan 8.210 nan 0.000 0.436 386 L N 5.199 126.465 121.223 0.071 0.000 2.372 386 L HA 0.553 4.892 4.340 -0.003 0.000 0.273 386 L C -0.423 176.461 176.870 0.023 0.000 0.989 386 L CA 0.131 54.964 54.840 -0.011 0.000 0.841 386 L CB 1.560 43.594 42.059 -0.042 0.000 1.225 386 L HN 0.691 nan 8.230 nan 0.000 0.414 387 T N 2.986 117.551 114.554 0.018 0.000 2.887 387 T HA 0.777 5.125 4.350 -0.003 0.000 0.288 387 T C 0.320 175.195 174.700 0.292 0.000 1.021 387 T CA 0.237 62.421 62.100 0.140 0.000 1.000 387 T CB 1.701 70.612 68.868 0.072 0.000 1.034 387 T HN 0.733 nan 8.240 nan 0.000 0.467 388 A N 3.484 126.550 122.820 0.411 0.000 2.508 388 A HA 0.281 4.599 4.320 -0.003 0.000 0.250 388 A C 0.310 178.075 177.584 0.303 0.000 1.208 388 A CA -0.552 51.727 52.037 0.403 0.000 0.960 388 A CB 0.194 19.425 19.000 0.385 0.000 1.099 388 A HN 0.801 nan 8.150 nan 0.000 0.542 389 W N 2.185 123.596 121.300 0.184 0.000 2.416 389 W HA 0.399 5.058 4.660 -0.002 0.000 0.318 389 W C -1.023 175.607 176.519 0.184 0.000 1.150 389 W CA -0.265 57.160 57.345 0.134 0.000 1.392 389 W CB 0.496 30.025 29.460 0.115 0.000 1.311 389 W HN 0.235 nan 8.180 nan 0.000 0.436 390 N N 7.958 126.487 118.700 -0.285 0.000 2.664 390 N HA 0.225 4.964 4.740 -0.003 0.000 0.257 390 N C -1.925 173.396 175.510 -0.314 0.000 1.108 390 N CA -1.923 51.039 53.050 -0.148 0.000 0.822 390 N CB 1.651 40.015 38.487 -0.205 0.000 1.199 390 N HN 0.049 nan 8.380 nan 0.000 0.529 391 P HA -0.142 nan 4.420 nan 0.000 0.216 391 P C 1.143 178.363 177.300 -0.133 0.000 1.154 391 P CA 1.375 64.388 63.100 -0.146 0.000 0.865 391 P CB 0.405 32.126 31.700 0.035 0.000 0.789 392 S N -0.680 114.959 115.700 -0.101 0.000 2.387 392 S HA -0.174 4.295 4.470 -0.003 0.000 0.230 392 S C 1.948 176.469 174.600 -0.132 0.000 1.035 392 S CA 1.590 59.733 58.200 -0.095 0.000 1.014 392 S CB -0.892 62.259 63.200 -0.082 0.000 0.836 392 S HN 0.225 nan 8.310 nan 0.000 0.466 393 A N 0.453 123.157 122.820 -0.193 0.000 2.220 393 A HA 0.387 4.706 4.320 -0.003 0.000 0.211 393 A C 1.840 179.272 177.584 -0.253 0.000 1.176 393 A CA -0.094 51.814 52.037 -0.214 0.000 0.834 393 A CB -0.307 18.553 19.000 -0.232 0.000 0.868 393 A HN 0.387 nan 8.150 nan 0.000 0.488 394 L N 0.641 121.686 121.223 -0.296 0.000 2.013 394 L HA -0.246 4.093 4.340 -0.003 0.000 0.212 394 L C 2.964 179.706 176.870 -0.213 0.000 1.073 394 L CA 2.028 56.671 54.840 -0.328 0.000 0.753 394 L CB -0.784 41.047 42.059 -0.380 0.000 0.890 394 L HN 0.626 nan 8.230 nan 0.000 0.432 395 S N -0.950 114.658 115.700 -0.154 0.000 2.469 395 S HA -0.199 4.269 4.470 -0.003 0.000 0.238 395 S C 1.708 176.249 174.600 -0.099 0.000 0.998 395 S CA 0.837 58.977 58.200 -0.101 0.000 0.957 395 S CB -0.270 62.888 63.200 -0.069 0.000 0.764 395 S HN 0.534 nan 8.310 nan 0.000 0.514 396 Q N 0.002 119.720 119.800 -0.137 0.000 2.398 396 Q HA 0.280 4.618 4.340 -0.003 0.000 0.204 396 Q C 0.149 176.013 176.000 -0.227 0.000 0.932 396 Q CA 0.260 55.969 55.803 -0.156 0.000 0.916 396 Q CB -0.088 28.538 28.738 -0.187 0.000 1.024 396 Q HN 0.611 nan 8.270 nan 0.000 0.504 397 M N 0.180 119.645 119.600 -0.226 0.000 2.185 397 M HA 0.193 4.671 4.480 -0.003 0.000 0.357 397 M C 1.071 177.319 176.300 -0.086 0.000 1.260 397 M CA -0.315 54.854 55.300 -0.218 0.000 1.124 397 M CB 1.206 33.660 32.600 -0.242 0.000 1.600 397 M HN 0.068 nan 8.290 nan 0.000 0.467 398 A N 3.754 126.566 122.820 -0.014 0.000 2.042 398 A HA -0.066 4.252 4.320 -0.003 0.000 0.222 398 A C 0.538 178.277 177.584 0.257 0.000 1.167 398 A CA 1.633 53.777 52.037 0.178 0.000 0.649 398 A CB -0.110 19.060 19.000 0.284 0.000 0.809 398 A HN 0.635 nan 8.150 nan 0.000 0.457 399 L N -1.849 119.474 121.223 0.167 0.000 2.611 399 L HA 0.462 4.800 4.340 -0.003 0.000 0.260 399 L C -2.966 173.934 176.870 0.050 0.000 0.924 399 L CA -1.698 53.242 54.840 0.167 0.000 0.901 399 L CB 2.102 44.311 42.059 0.251 0.000 1.369 399 L HN -0.182 nan 8.230 nan 0.000 0.415 400 P HA 0.280 nan 4.420 nan 0.000 0.271 400 P C -2.541 174.780 177.300 0.035 0.000 1.216 400 P CA -0.877 62.186 63.100 -0.062 0.000 0.776 400 P CB -0.032 31.671 31.700 0.004 0.000 0.881 401 P HA -0.022 nan 4.420 nan 0.000 0.269 401 P C -0.101 177.389 177.300 0.317 0.000 1.215 401 P CA 0.088 63.083 63.100 -0.174 0.000 0.780 401 P CB 0.640 32.086 31.700 -0.424 0.000 0.898 402 C N 0.037 119.617 119.300 0.467 0.000 2.480 402 C HA 0.068 4.527 4.460 -0.003 0.000 0.304 402 C C 1.240 176.501 174.990 0.452 0.000 1.399 402 C CA 0.231 59.510 59.018 0.435 0.000 1.900 402 C CB -1.903 26.088 27.740 0.419 0.000 2.194 402 C HN 0.687 nan 8.230 nan 0.000 0.550 403 H N 0.634 120.005 119.070 0.501 0.000 3.160 403 H HA 0.411 4.966 4.556 -0.003 0.000 0.257 403 H C 0.511 176.179 175.328 0.567 0.000 1.140 403 H CA -0.334 55.967 56.048 0.421 0.000 1.492 403 H CB 0.249 30.268 29.762 0.429 0.000 1.529 403 H HN 0.050 nan 8.280 nan 0.000 0.490 404 V N 3.363 123.541 119.914 0.440 0.000 2.949 404 V HA 0.106 4.224 4.120 -0.003 0.000 0.245 404 V C 0.521 176.831 176.094 0.360 0.000 1.086 404 V CA 0.359 62.910 62.300 0.417 0.000 1.097 404 V CB 0.027 32.058 31.823 0.346 0.000 0.762 404 V HN 0.674 nan 8.190 nan 0.000 0.470 405 L N 0.095 121.498 121.223 0.299 0.000 2.513 405 L HA 0.587 4.925 4.340 -0.003 0.000 0.261 405 L C -0.904 176.030 176.870 0.106 0.000 0.945 405 L CA 0.005 54.962 54.840 0.195 0.000 0.848 405 L CB 2.363 44.501 42.059 0.132 0.000 1.334 405 L HN 0.188 nan 8.230 nan 0.000 0.407 406 S N 2.686 118.408 115.700 0.036 0.000 2.570 406 S HA 0.728 5.197 4.470 -0.003 0.000 0.286 406 S C -1.195 173.232 174.600 -0.288 0.000 1.099 406 S CA -0.765 57.339 58.200 -0.160 0.000 0.913 406 S CB 2.126 65.244 63.200 -0.137 0.000 1.085 406 S HN 0.659 nan 8.310 nan 0.000 0.480 407 Q N 0.963 120.458 119.800 -0.508 0.000 2.304 407 Q HA 0.527 4.865 4.340 -0.003 0.000 0.270 407 Q C -2.145 173.498 176.000 -0.595 0.000 1.035 407 Q CA -0.672 54.902 55.803 -0.382 0.000 0.781 407 Q CB 1.357 30.028 28.738 -0.112 0.000 1.261 407 Q HN 0.795 nan 8.270 nan 0.000 0.444 408 Y N 2.110 122.488 120.300 0.130 0.000 2.360 408 Y HA 0.457 5.006 4.550 -0.003 0.000 0.337 408 Y C -0.934 175.070 175.900 0.173 0.000 1.039 408 Y CA -0.702 57.467 58.100 0.115 0.000 1.109 408 Y CB 1.188 39.679 38.460 0.052 0.000 1.201 408 Y HN 0.554 nan 8.280 nan 0.000 0.458 409 Y N 1.799 122.145 120.300 0.076 0.000 2.409 409 Y HA 0.694 5.242 4.550 -0.003 0.000 0.343 409 Y C -1.317 174.528 175.900 -0.092 0.000 0.973 409 Y CA -1.576 56.530 58.100 0.010 0.000 1.064 409 Y CB 1.509 39.977 38.460 0.014 0.000 1.207 409 Y HN 0.393 nan 8.280 nan 0.000 0.452 410 V N 5.687 125.220 119.914 -0.635 0.000 2.384 410 V HA 0.355 4.474 4.120 -0.003 0.000 0.287 410 V C -0.071 175.529 176.094 -0.822 0.000 1.020 410 V CA -0.677 61.201 62.300 -0.703 0.000 0.850 410 V CB 1.332 32.690 31.823 -0.775 0.000 0.987 410 V HN 0.914 nan 8.190 nan 0.000 0.436 411 T N 1.062 115.308 114.554 -0.514 0.000 2.816 411 T HA 0.192 4.540 4.350 -0.003 0.000 0.282 411 T C 0.982 175.545 174.700 -0.228 0.000 0.993 411 T CA -0.532 61.377 62.100 -0.319 0.000 0.994 411 T CB 0.594 69.422 68.868 -0.066 0.000 1.025 411 T HN 0.571 nan 8.240 nan 0.000 0.529 412 N N 0.796 119.428 118.700 -0.113 0.000 2.609 412 N HA -0.076 4.663 4.740 -0.003 0.000 0.190 412 N C 0.268 175.757 175.510 -0.034 0.000 1.157 412 N CA 0.574 53.586 53.050 -0.063 0.000 0.918 412 N CB -0.015 38.463 38.487 -0.015 0.000 0.978 412 N HN 0.696 nan 8.380 nan 0.000 0.448 413 D N -0.953 119.428 120.400 -0.031 0.000 2.538 413 D HA 0.052 4.691 4.640 -0.003 0.000 0.231 413 D C -0.343 175.959 176.300 0.003 0.000 1.229 413 D CA -0.401 53.599 54.000 0.001 0.000 0.828 413 D CB -0.320 40.495 40.800 0.025 0.000 1.035 413 D HN -0.123 nan 8.370 nan 0.000 0.495 414 N N -0.484 118.186 118.700 -0.050 0.000 2.783 414 N HA -0.139 4.599 4.740 -0.003 0.000 0.247 414 N C -0.970 174.542 175.510 0.002 0.000 1.089 414 N CA 0.461 53.498 53.050 -0.022 0.000 0.690 414 N CB -1.867 36.718 38.487 0.162 0.000 0.991 414 N HN 0.359 nan 8.380 nan 0.000 0.552 415 C N 0.716 119.969 119.300 -0.079 0.000 2.435 415 C HA 0.645 5.103 4.460 -0.003 0.000 0.333 415 C C 0.678 175.608 174.990 -0.101 0.000 1.202 415 C CA -0.836 58.170 59.018 -0.019 0.000 1.830 415 C CB 1.473 29.226 27.740 0.023 0.000 2.326 415 C HN 0.399 nan 8.230 nan 0.000 0.507 416 L N 2.949 124.174 121.223 0.003 0.000 2.277 416 L HA 0.461 4.800 4.340 -0.003 0.000 0.284 416 L C 0.155 177.088 176.870 0.105 0.000 1.028 416 L CA 0.779 55.633 54.840 0.023 0.000 0.835 416 L CB 0.774 42.902 42.059 0.115 0.000 1.215 416 L HN 0.727 nan 8.230 nan 0.000 0.425 417 S N 3.367 119.147 115.700 0.134 0.000 2.616 417 S HA 0.570 5.038 4.470 -0.003 0.000 0.277 417 S C -0.912 173.773 174.600 0.141 0.000 1.234 417 S CA -0.505 57.779 58.200 0.140 0.000 1.028 417 S CB 1.144 64.437 63.200 0.156 0.000 0.988 417 S HN 0.792 nan 8.310 nan 0.000 0.522 418 C N 3.310 122.643 119.300 0.055 0.000 2.498 418 C HA 0.606 5.065 4.460 -0.003 0.000 0.316 418 C C -0.711 174.169 174.990 -0.183 0.000 1.209 418 C CA -0.844 58.132 59.018 -0.070 0.000 1.518 418 C CB -0.268 27.517 27.740 0.075 0.000 2.147 418 C HN 0.997 nan 8.230 nan 0.000 0.483 419 N N 3.364 121.894 118.700 -0.283 0.000 2.372 419 N HA 0.677 5.415 4.740 -0.003 0.000 0.291 419 N C -1.381 173.942 175.510 -0.312 0.000 1.024 419 N CA -0.554 52.323 53.050 -0.288 0.000 0.873 419 N CB 1.762 40.179 38.487 -0.116 0.000 1.206 419 N HN 0.613 nan 8.380 nan 0.000 0.486 420 L N 2.945 123.957 121.223 -0.351 0.000 2.362 420 L HA 0.442 4.780 4.340 -0.003 0.000 0.275 420 L C -1.647 175.165 176.870 -0.097 0.000 0.998 420 L CA -0.770 53.878 54.840 -0.319 0.000 0.820 420 L CB 0.903 42.630 42.059 -0.553 0.000 1.270 420 L HN 0.508 nan 8.230 nan 0.000 0.415 421 Y N 3.913 124.190 120.300 -0.038 0.000 2.385 421 Y HA 0.485 5.033 4.550 -0.003 0.000 0.341 421 Y C -0.287 175.649 175.900 0.060 0.000 0.965 421 Y CA -0.096 58.037 58.100 0.055 0.000 1.180 421 Y CB 1.002 39.499 38.460 0.061 0.000 1.139 421 Y HN 0.754 nan 8.280 nan 0.000 0.502 422 Q N 6.124 125.633 119.800 -0.487 0.000 2.340 422 Q HA 0.272 4.610 4.340 -0.003 0.000 0.259 422 Q C 0.799 176.623 176.000 -0.293 0.000 0.964 422 Q CA -0.608 55.075 55.803 -0.200 0.000 0.900 422 Q CB 0.913 29.566 28.738 -0.141 0.000 1.228 422 Q HN 0.905 nan 8.270 nan 0.000 0.449 423 R N 1.714 122.260 120.500 0.077 0.000 2.127 423 R HA 0.174 4.512 4.340 -0.003 0.000 0.217 423 R C 0.030 176.428 176.300 0.165 0.000 1.074 423 R CA 0.622 56.837 56.100 0.191 0.000 0.991 423 R CB 0.382 30.806 30.300 0.207 0.000 0.895 423 R HN 0.368 nan 8.270 nan 0.000 0.450 424 S N -0.716 115.088 115.700 0.174 0.000 2.546 424 S HA 0.492 4.961 4.470 -0.003 0.000 0.272 424 S C -1.878 172.824 174.600 0.170 0.000 1.140 424 S CA -0.704 57.636 58.200 0.233 0.000 0.920 424 S CB 1.956 65.338 63.200 0.304 0.000 1.083 424 S HN 0.369 nan 8.310 nan 0.000 0.476 425 C N 4.521 123.841 119.300 0.033 0.000 2.705 425 C HA 0.634 5.092 4.460 -0.003 0.000 0.369 425 C C -1.324 173.452 174.990 -0.358 0.000 1.069 425 C CA -0.597 58.386 59.018 -0.059 0.000 1.260 425 C CB 0.220 27.933 27.740 -0.045 0.000 1.764 425 C HN 1.015 nan 8.230 nan 0.000 0.469 426 D N 5.217 125.502 120.400 -0.192 0.000 2.316 426 D HA 0.232 4.870 4.640 -0.003 0.000 0.245 426 D C 0.969 177.233 176.300 -0.060 0.000 1.171 426 D CA -0.523 53.321 54.000 -0.261 0.000 0.856 426 D CB 0.895 41.828 40.800 0.223 0.000 1.090 426 D HN 0.374 nan 8.370 nan 0.000 0.476 427 L N 3.832 125.002 121.223 -0.088 0.000 2.265 427 L HA 0.097 4.435 4.340 -0.003 0.000 0.215 427 L C 2.072 179.058 176.870 0.193 0.000 1.117 427 L CA 1.527 56.410 54.840 0.071 0.000 0.782 427 L CB -1.353 40.699 42.059 -0.011 0.000 0.914 427 L HN 0.752 nan 8.230 nan 0.000 0.441 428 G N -1.336 107.566 108.800 0.171 0.000 2.473 428 G HA2 -0.066 3.893 3.960 -0.003 0.000 0.212 428 G HA3 -0.066 3.893 3.960 -0.003 0.000 0.212 428 G C 1.466 176.375 174.900 0.015 0.000 1.211 428 G CA 0.094 45.255 45.100 0.101 0.000 0.813 428 G HN 0.173 nan 8.290 nan 0.000 0.541 429 L N 0.988 122.213 121.223 0.003 0.000 2.116 429 L HA 0.308 4.647 4.340 -0.003 0.000 0.200 429 L C 3.062 179.899 176.870 -0.055 0.000 1.084 429 L CA 1.776 56.574 54.840 -0.071 0.000 0.766 429 L CB -1.426 40.570 42.059 -0.105 0.000 0.930 429 L HN 0.254 nan 8.230 nan 0.000 0.453 430 G N -1.879 106.912 108.800 -0.015 0.000 2.422 430 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.218 430 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.218 430 G C 1.858 176.818 174.900 0.099 0.000 1.146 430 G CA 1.118 46.220 45.100 0.004 0.000 0.769 430 G HN 0.374 nan 8.290 nan 0.000 0.547 431 S N 0.971 116.730 115.700 0.098 0.000 2.371 431 S HA -0.005 4.463 4.470 -0.003 0.000 0.224 431 S C 0.199 174.808 174.600 0.015 0.000 1.029 431 S CA 1.095 59.351 58.200 0.095 0.000 0.978 431 S CB -0.604 62.698 63.200 0.170 0.000 0.833 431 S HN 0.237 nan 8.310 nan 0.000 0.466 432 P HA -0.062 nan 4.420 nan 0.000 0.216 432 P C 0.822 178.085 177.300 -0.061 0.000 1.150 432 P CA 0.935 63.933 63.100 -0.171 0.000 0.837 432 P CB -0.059 31.565 31.700 -0.127 0.000 0.786 433 F N 0.288 120.157 119.950 -0.136 0.000 2.026 433 F HA -0.198 4.328 4.527 -0.003 0.000 0.296 433 F C 2.206 177.949 175.800 -0.096 0.000 1.133 433 F CA 1.557 59.496 58.000 -0.101 0.000 1.188 433 F CB -1.468 37.497 39.000 -0.058 0.000 0.968 433 F HN -0.074 nan 8.300 nan 0.000 0.476 434 N N 0.637 119.427 118.700 0.151 0.000 2.094 434 N HA -0.219 4.519 4.740 -0.003 0.000 0.191 434 N C 2.082 177.593 175.510 0.002 0.000 1.023 434 N CA 1.791 54.902 53.050 0.100 0.000 0.857 434 N CB -0.697 37.852 38.487 0.104 0.000 1.013 434 N HN 0.302 nan 8.380 nan 0.000 0.426 435 I N 1.373 121.840 120.570 -0.171 0.000 2.091 435 I HA -0.290 3.878 4.170 -0.003 0.000 0.239 435 I C 2.474 178.313 176.117 -0.463 0.000 1.061 435 I CA 1.476 62.519 61.300 -0.429 0.000 1.317 435 I CB -0.407 37.157 38.000 -0.725 0.000 1.031 435 I HN 0.088 nan 8.210 nan 0.000 0.401 436 A N -0.509 122.036 122.820 -0.459 0.000 1.898 436 A HA -0.215 4.103 4.320 -0.003 0.000 0.216 436 A C 2.476 179.984 177.584 -0.127 0.000 1.181 436 A CA 2.093 53.873 52.037 -0.429 0.000 0.620 436 A CB -0.857 17.927 19.000 -0.359 0.000 0.819 436 A HN 0.370 nan 8.150 nan 0.000 0.442 437 S N -1.850 113.784 115.700 -0.109 0.000 2.365 437 S HA -0.193 4.275 4.470 -0.003 0.000 0.225 437 S C 1.744 176.299 174.600 -0.074 0.000 1.039 437 S CA 1.809 59.962 58.200 -0.078 0.000 1.033 437 S CB -0.427 62.716 63.200 -0.096 0.000 0.887 437 S HN 0.666 nan 8.310 nan 0.000 0.447 438 Y N 0.683 120.972 120.300 -0.020 0.000 2.510 438 Y HA 0.362 4.910 4.550 -0.003 0.000 0.273 438 Y C 2.195 178.109 175.900 0.024 0.000 1.119 438 Y CA 0.219 58.341 58.100 0.037 0.000 1.286 438 Y CB -0.354 38.113 38.460 0.012 0.000 1.061 438 Y HN 0.303 nan 8.280 nan 0.000 0.542 439 A N 0.521 123.381 122.820 0.067 0.000 1.858 439 A HA -0.175 4.143 4.320 -0.003 0.000 0.216 439 A C 2.150 179.861 177.584 0.212 0.000 1.190 439 A CA 1.812 53.881 52.037 0.053 0.000 0.617 439 A CB -0.872 17.991 19.000 -0.229 0.000 0.827 439 A HN 0.427 nan 8.150 nan 0.000 0.443 440 I N -0.955 119.768 120.570 0.255 0.000 2.163 440 I HA -0.221 3.947 4.170 -0.003 0.000 0.240 440 I C 2.469 178.657 176.117 0.118 0.000 1.081 440 I CA 1.302 62.713 61.300 0.184 0.000 1.353 440 I CB -0.389 37.710 38.000 0.165 0.000 1.054 440 I HN 0.395 nan 8.210 nan 0.000 0.407 441 L N 0.693 121.962 121.223 0.077 0.000 1.997 441 L HA -0.268 4.070 4.340 -0.003 0.000 0.216 441 L C 2.516 179.417 176.870 0.052 0.000 1.074 441 L CA 2.271 57.133 54.840 0.036 0.000 0.763 441 L CB -0.935 41.128 42.059 0.007 0.000 0.890 441 L HN 0.189 nan 8.230 nan 0.000 0.434 442 T N -0.410 114.226 114.554 0.137 0.000 2.684 442 T HA -0.245 4.103 4.350 -0.003 0.000 0.267 442 T C 1.882 176.658 174.700 0.127 0.000 1.036 442 T CA 2.180 64.372 62.100 0.153 0.000 1.148 442 T CB -0.277 68.719 68.868 0.213 0.000 0.863 442 T HN 0.349 nan 8.240 nan 0.000 0.436 443 M N 0.057 119.748 119.600 0.151 0.000 2.159 443 M HA -0.025 4.453 4.480 -0.003 0.000 0.263 443 M C 2.408 178.861 176.300 0.254 0.000 1.063 443 M CA 1.591 57.018 55.300 0.212 0.000 1.110 443 M CB -0.495 32.210 32.600 0.175 0.000 1.374 443 M HN 0.244 nan 8.290 nan 0.000 0.411 444 M N -0.029 119.620 119.600 0.082 0.000 2.132 444 M HA -0.176 4.302 4.480 -0.003 0.000 0.263 444 M C 2.072 178.362 176.300 -0.016 0.000 1.065 444 M CA 1.532 56.710 55.300 -0.204 0.000 1.122 444 M CB -0.330 32.035 32.600 -0.392 0.000 1.365 444 M HN 0.262 nan 8.290 nan 0.000 0.411 445 L N -0.480 120.736 121.223 -0.013 0.000 2.083 445 L HA -0.166 4.173 4.340 -0.003 0.000 0.209 445 L C 2.815 179.707 176.870 0.036 0.000 1.083 445 L CA 1.058 55.880 54.840 -0.029 0.000 0.752 445 L CB -0.915 41.062 42.059 -0.137 0.000 0.899 445 L HN 0.300 nan 8.230 nan 0.000 0.433 446 A N -0.588 122.290 122.820 0.097 0.000 1.865 446 A HA -0.294 4.024 4.320 -0.003 0.000 0.217 446 A C 2.268 179.895 177.584 0.072 0.000 1.191 446 A CA 1.872 53.998 52.037 0.148 0.000 0.623 446 A CB -0.636 18.472 19.000 0.179 0.000 0.826 446 A HN 0.445 nan 8.150 nan 0.000 0.444 447 Q N -0.490 119.371 119.800 0.102 0.000 1.975 447 Q HA -0.159 4.179 4.340 -0.003 0.000 0.205 447 Q C 2.151 178.141 176.000 -0.017 0.000 0.990 447 Q CA 2.217 58.065 55.803 0.074 0.000 0.845 447 Q CB -0.358 28.463 28.738 0.138 0.000 0.913 447 Q HN 0.426 nan 8.270 nan 0.000 0.420 448 V N 0.061 119.972 119.914 -0.006 0.000 2.439 448 V HA -0.335 3.783 4.120 -0.003 0.000 0.253 448 V C 2.048 178.071 176.094 -0.118 0.000 1.074 448 V CA 1.659 63.928 62.300 -0.051 0.000 1.076 448 V CB -0.430 31.383 31.823 -0.016 0.000 0.664 448 V HN 0.524 nan 8.190 nan 0.000 0.461 449 C N -0.427 118.765 119.300 -0.180 0.000 2.926 449 C HA 0.548 5.007 4.460 -0.003 0.000 0.272 449 C C 1.680 176.245 174.990 -0.709 0.000 1.249 449 C CA -0.143 58.653 59.018 -0.370 0.000 1.691 449 C CB -0.641 26.924 27.740 -0.291 0.000 1.983 449 C HN 0.799 nan 8.230 nan 0.000 0.615 450 G N 0.586 109.104 108.800 -0.469 0.000 2.289 450 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.280 450 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.280 450 G C -0.412 174.194 174.900 -0.490 0.000 1.089 450 G CA -0.006 44.854 45.100 -0.399 0.000 0.939 450 G HN 0.626 nan 8.290 nan 0.000 0.499 451 Y N -1.021 119.287 120.300 0.013 0.000 2.686 451 Y HA 0.752 5.300 4.550 -0.003 0.000 0.330 451 Y C 0.640 176.561 175.900 0.035 0.000 1.082 451 Y CA -1.359 56.749 58.100 0.013 0.000 1.158 451 Y CB 1.233 39.690 38.460 -0.004 0.000 1.333 451 Y HN 0.087 nan 8.280 nan 0.000 0.519 452 E N 1.848 122.183 120.200 0.224 0.000 2.244 452 E HA 0.317 4.665 4.350 -0.003 0.000 0.266 452 E C -2.753 173.925 176.600 0.131 0.000 0.914 452 E CA -2.166 54.321 56.400 0.145 0.000 0.794 452 E CB 1.898 31.662 29.700 0.107 0.000 1.210 452 E HN 0.205 nan 8.360 nan 0.000 0.414 453 P HA 0.011 nan 4.420 nan 0.000 0.268 453 P C -0.139 177.203 177.300 0.071 0.000 1.205 453 P CA 0.237 63.394 63.100 0.094 0.000 0.771 453 P CB 0.972 32.719 31.700 0.078 0.000 0.858 454 G N 2.707 111.548 108.800 0.068 0.000 3.374 454 G HA2 0.237 4.195 3.960 -0.003 0.000 0.200 454 G HA3 0.237 4.195 3.960 -0.003 0.000 0.200 454 G C -0.532 174.382 174.900 0.023 0.000 1.801 454 G CA -0.228 44.903 45.100 0.052 0.000 0.842 454 G HN 0.505 nan 8.290 nan 0.000 0.688 455 E N -0.867 119.344 120.200 0.019 0.000 2.235 455 E HA 0.541 4.890 4.350 -0.003 0.000 0.265 455 E C -1.567 175.019 176.600 -0.023 0.000 0.940 455 E CA -0.724 55.658 56.400 -0.029 0.000 0.819 455 E CB 2.649 32.327 29.700 -0.036 0.000 1.206 455 E HN 0.167 nan 8.360 nan 0.000 0.409 456 L N 1.585 122.786 121.223 -0.037 0.000 2.325 456 L HA 0.591 4.929 4.340 -0.003 0.000 0.281 456 L C -1.394 175.444 176.870 -0.053 0.000 1.004 456 L CA -0.463 54.361 54.840 -0.027 0.000 0.823 456 L CB 1.175 43.233 42.059 -0.001 0.000 1.236 456 L HN 0.586 nan 8.230 nan 0.000 0.415 457 A N 6.733 129.432 122.820 -0.201 0.000 2.304 457 A HA 0.749 5.067 4.320 -0.003 0.000 0.314 457 A C -0.729 176.498 177.584 -0.595 0.000 1.187 457 A CA -0.410 51.383 52.037 -0.406 0.000 0.810 457 A CB 0.339 19.003 19.000 -0.558 0.000 1.183 457 A HN 0.678 nan 8.150 nan 0.000 0.487 458 I N 2.820 123.131 120.570 -0.432 0.000 2.330 458 I HA 0.317 4.486 4.170 -0.003 0.000 0.289 458 I C -1.014 174.873 176.117 -0.384 0.000 1.001 458 I CA -0.160 60.914 61.300 -0.377 0.000 1.193 458 I CB 1.057 38.989 38.000 -0.112 0.000 1.345 458 I HN 0.577 nan 8.210 nan 0.000 0.461 459 F N 6.463 126.326 119.950 -0.146 0.000 2.415 459 F HA 0.469 4.994 4.527 -0.003 0.000 0.348 459 F C 0.112 175.631 175.800 -0.469 0.000 1.119 459 F CA -1.028 56.845 58.000 -0.212 0.000 1.069 459 F CB 1.246 40.192 39.000 -0.091 0.000 1.124 459 F HN 0.170 nan 8.300 nan 0.000 0.472 460 I N 2.650 123.100 120.570 -0.200 0.000 2.377 460 I HA 0.340 4.508 4.170 -0.003 0.000 0.293 460 I C 0.835 176.700 176.117 -0.421 0.000 0.987 460 I CA -0.616 60.484 61.300 -0.334 0.000 1.185 460 I CB 0.750 38.650 38.000 -0.168 0.000 1.341 460 I HN 0.705 nan 8.210 nan 0.000 0.455 461 G N 4.481 113.013 108.800 -0.447 0.000 2.832 461 G HA2 -0.067 3.892 3.960 -0.003 0.000 0.187 461 G HA3 -0.067 3.892 3.960 -0.003 0.000 0.187 461 G C 0.005 174.792 174.900 -0.188 0.000 1.817 461 G CA 0.108 44.953 45.100 -0.426 0.000 0.896 461 G HN 0.613 nan 8.290 nan 0.000 0.453 462 D N 1.696 122.228 120.400 0.220 0.000 2.342 462 D HA 0.400 5.039 4.640 -0.003 0.000 0.260 462 D C -0.049 176.381 176.300 0.217 0.000 1.278 462 D CA -0.169 54.032 54.000 0.336 0.000 0.910 462 D CB 0.541 41.555 40.800 0.357 0.000 1.079 462 D HN 0.316 nan 8.370 nan 0.000 0.496 463 A N 5.890 128.777 122.820 0.112 0.000 2.253 463 A HA 0.506 4.824 4.320 -0.003 0.000 0.316 463 A C -0.179 177.417 177.584 0.019 0.000 1.327 463 A CA -0.598 51.433 52.037 -0.011 0.000 0.917 463 A CB 0.411 19.380 19.000 -0.050 0.000 1.162 463 A HN 0.773 nan 8.150 nan 0.000 0.535 464 H N 0.423 119.465 119.070 -0.046 0.000 2.931 464 H HA 0.766 5.320 4.556 -0.003 0.000 0.331 464 H C -1.685 173.581 175.328 -0.104 0.000 1.273 464 H CA -1.309 54.686 56.048 -0.087 0.000 1.171 464 H CB 1.490 31.145 29.762 -0.178 0.000 1.898 464 H HN 0.405 nan 8.280 nan 0.000 0.562 465 I N 1.396 121.999 120.570 0.056 0.000 2.534 465 I HA 0.143 4.311 4.170 -0.003 0.000 0.288 465 I C -1.047 175.080 176.117 0.016 0.000 1.077 465 I CA -0.846 60.483 61.300 0.049 0.000 1.051 465 I CB 1.897 39.957 38.000 0.101 0.000 1.234 465 I HN 0.401 nan 8.210 nan 0.000 0.425 466 Y N 4.003 124.364 120.300 0.102 0.000 2.526 466 Y HA -0.045 4.503 4.550 -0.003 0.000 0.330 466 Y C 1.704 177.568 175.900 -0.061 0.000 1.156 466 Y CA -0.069 57.963 58.100 -0.114 0.000 1.419 466 Y CB 0.518 38.717 38.460 -0.435 0.000 1.250 466 Y HN 0.623 nan 8.280 nan 0.000 0.540 467 E N 0.536 120.842 120.200 0.178 0.000 2.396 467 E HA -0.254 4.095 4.350 -0.003 0.000 0.200 467 E C 0.322 177.014 176.600 0.154 0.000 1.023 467 E CA 1.613 58.170 56.400 0.262 0.000 0.857 467 E CB -0.505 29.384 29.700 0.315 0.000 0.775 467 E HN 0.886 nan 8.360 nan 0.000 0.525 468 N N -0.795 117.931 118.700 0.043 0.000 2.270 468 N HA 0.006 4.744 4.740 -0.003 0.000 0.198 468 N C 0.803 176.404 175.510 0.153 0.000 1.117 468 N CA -0.139 52.941 53.050 0.050 0.000 0.845 468 N CB 0.010 38.498 38.487 0.002 0.000 0.980 468 N HN 0.277 nan 8.380 nan 0.000 0.486 469 H N -0.753 118.400 119.070 0.139 0.000 2.652 469 H HA 0.173 4.728 4.556 -0.003 0.000 0.274 469 H C 1.210 176.583 175.328 0.075 0.000 1.021 469 H CA -0.654 55.459 56.048 0.108 0.000 1.187 469 H CB 0.646 30.491 29.762 0.139 0.000 1.505 469 H HN 0.054 nan 8.280 nan 0.000 0.530 470 L N 1.133 122.459 121.223 0.173 0.000 1.971 470 L HA -0.215 4.123 4.340 -0.003 0.000 0.215 470 L C 2.889 179.793 176.870 0.057 0.000 1.072 470 L CA 2.458 57.346 54.840 0.080 0.000 0.758 470 L CB -1.214 40.871 42.059 0.043 0.000 0.889 470 L HN 0.427 nan 8.230 nan 0.000 0.433 471 T N -3.637 110.955 114.554 0.065 0.000 2.788 471 T HA -0.231 4.117 4.350 -0.003 0.000 0.268 471 T C 1.801 176.527 174.700 0.042 0.000 1.044 471 T CA 1.418 63.543 62.100 0.043 0.000 1.139 471 T CB -0.219 68.674 68.868 0.041 0.000 0.867 471 T HN 0.277 nan 8.240 nan 0.000 0.454 472 Q N 0.898 120.737 119.800 0.064 0.000 2.119 472 Q HA 0.261 4.600 4.340 -0.003 0.000 0.201 472 Q C 2.337 178.360 176.000 0.037 0.000 0.972 472 Q CA 1.128 56.961 55.803 0.050 0.000 0.847 472 Q CB -0.543 28.228 28.738 0.055 0.000 0.903 472 Q HN 0.511 nan 8.270 nan 0.000 0.433 473 L N -0.273 120.980 121.223 0.051 0.000 2.240 473 L HA -0.095 4.243 4.340 -0.003 0.000 0.211 473 L C 2.083 178.956 176.870 0.004 0.000 1.106 473 L CA 0.709 55.569 54.840 0.034 0.000 0.793 473 L CB -0.150 41.934 42.059 0.043 0.000 0.927 473 L HN 0.082 nan 8.230 nan 0.000 0.446 474 K N 0.588 120.989 120.400 0.001 0.000 2.025 474 K HA -0.219 4.099 4.320 -0.003 0.000 0.207 474 K C 2.003 178.591 176.600 -0.019 0.000 1.049 474 K CA 1.248 57.526 56.287 -0.014 0.000 0.933 474 K CB -0.083 32.410 32.500 -0.011 0.000 0.714 474 K HN 0.032 nan 8.250 nan 0.000 0.438 475 E N 0.775 120.967 120.200 -0.012 0.000 2.130 475 E HA -0.275 4.073 4.350 -0.003 0.000 0.196 475 E C 1.917 178.486 176.600 -0.051 0.000 0.998 475 E CA 1.819 58.205 56.400 -0.024 0.000 0.806 475 E CB -0.170 29.526 29.700 -0.007 0.000 0.738 475 E HN 0.452 nan 8.360 nan 0.000 0.459 476 Q N -0.601 119.179 119.800 -0.033 0.000 2.172 476 Q HA -0.036 4.302 4.340 -0.003 0.000 0.200 476 Q C 2.004 177.962 176.000 -0.071 0.000 0.964 476 Q CA 0.964 56.740 55.803 -0.045 0.000 0.855 476 Q CB -0.029 28.721 28.738 0.021 0.000 0.918 476 Q HN 0.403 nan 8.270 nan 0.000 0.444 477 L N 0.654 121.846 121.223 -0.051 0.000 2.478 477 L HA -0.015 4.323 4.340 -0.003 0.000 0.223 477 L C 1.996 178.826 176.870 -0.067 0.000 1.140 477 L CA 0.782 55.590 54.840 -0.054 0.000 0.842 477 L CB 0.027 42.062 42.059 -0.040 0.000 0.953 477 L HN 0.249 nan 8.230 nan 0.000 0.452 478 S N -0.794 114.858 115.700 -0.081 0.000 2.701 478 S HA 0.106 4.574 4.470 -0.003 0.000 0.220 478 S C 0.689 175.204 174.600 -0.141 0.000 0.954 478 S CA -0.385 57.766 58.200 -0.081 0.000 0.936 478 S CB -0.160 63.002 63.200 -0.062 0.000 0.777 478 S HN 0.279 nan 8.310 nan 0.000 0.518 479 R N 1.443 121.805 120.500 -0.231 0.000 2.437 479 R HA 0.434 4.773 4.340 -0.003 0.000 0.310 479 R C -0.893 175.235 176.300 -0.287 0.000 0.955 479 R CA -0.352 55.469 56.100 -0.464 0.000 0.851 479 R CB 1.560 31.286 30.300 -0.957 0.000 1.161 479 R HN 0.147 nan 8.270 nan 0.000 0.446 480 T N 4.646 119.130 114.554 -0.118 0.000 2.832 480 T HA 0.198 4.547 4.350 -0.003 0.000 0.296 480 T C -2.250 172.522 174.700 0.121 0.000 0.968 480 T CA -1.541 60.581 62.100 0.036 0.000 1.107 480 T CB 0.909 69.845 68.868 0.114 0.000 0.916 480 T HN 0.244 nan 8.240 nan 0.000 0.517 481 P HA 0.227 nan 4.420 nan 0.000 0.268 481 P C -0.021 177.322 177.300 0.071 0.000 1.204 481 P CA -0.247 62.834 63.100 -0.032 0.000 0.768 481 P CB 0.585 32.027 31.700 -0.430 0.000 0.842 482 R N 4.217 124.779 120.500 0.104 0.000 2.607 482 R HA 0.518 4.856 4.340 -0.003 0.000 0.261 482 R C -2.088 174.203 176.300 -0.015 0.000 1.051 482 R CA -2.026 54.097 56.100 0.038 0.000 1.110 482 R CB -0.027 30.285 30.300 0.020 0.000 1.158 482 R HN 0.376 nan 8.270 nan 0.000 0.543 483 P HA 0.028 nan 4.420 nan 0.000 0.272 483 P C -0.705 176.558 177.300 -0.063 0.000 1.230 483 P CA -0.036 62.892 63.100 -0.285 0.000 0.788 483 P CB 0.413 31.975 31.700 -0.231 0.000 0.949 484 F N 1.984 121.868 119.950 -0.111 0.000 2.450 484 F HA 0.240 4.765 4.527 -0.003 0.000 0.339 484 F C -1.220 174.609 175.800 0.048 0.000 1.146 484 F CA -1.962 56.059 58.000 0.035 0.000 1.267 484 F CB -0.772 38.240 39.000 0.020 0.000 1.178 484 F HN 0.253 nan 8.300 nan 0.000 0.585 485 P HA 0.130 nan 4.420 nan 0.000 0.282 485 P C -1.245 176.126 177.300 0.119 0.000 1.287 485 P CA -0.459 62.757 63.100 0.194 0.000 0.792 485 P CB 0.974 32.797 31.700 0.204 0.000 1.163 486 Q N -0.369 119.445 119.800 0.023 0.000 2.257 486 Q HA 0.558 4.897 4.340 -0.003 0.000 0.262 486 Q C -0.758 175.123 176.000 -0.199 0.000 0.997 486 Q CA -0.849 54.928 55.803 -0.044 0.000 0.873 486 Q CB 1.832 30.542 28.738 -0.047 0.000 1.312 486 Q HN 0.370 nan 8.270 nan 0.000 0.450 487 L N 1.809 122.837 121.223 -0.325 0.000 2.349 487 L HA 0.464 4.803 4.340 -0.003 0.000 0.278 487 L C -1.347 175.185 176.870 -0.562 0.000 0.996 487 L CA -0.349 54.126 54.840 -0.609 0.000 0.825 487 L CB 1.013 42.392 42.059 -1.133 0.000 1.243 487 L HN 0.258 nan 8.230 nan 0.000 0.412 488 K N 4.701 124.782 120.400 -0.532 0.000 2.427 488 K HA 0.458 4.776 4.320 -0.003 0.000 0.252 488 K C -1.195 175.115 176.600 -0.484 0.000 0.931 488 K CA -0.423 55.578 56.287 -0.477 0.000 0.793 488 K CB 1.678 34.032 32.500 -0.244 0.000 1.211 488 K HN 0.274 nan 8.250 nan 0.000 0.426 489 F N 2.149 122.031 119.950 -0.113 0.000 2.456 489 F HA 0.211 4.737 4.527 -0.003 0.000 0.358 489 F C 1.662 177.426 175.800 -0.060 0.000 1.095 489 F CA -0.396 57.570 58.000 -0.057 0.000 1.216 489 F CB 0.552 39.617 39.000 0.108 0.000 1.125 489 F HN 0.383 nan 8.300 nan 0.000 0.549 490 K N 2.023 122.480 120.400 0.095 0.000 2.360 490 K HA -0.072 4.246 4.320 -0.003 0.000 0.201 490 K C 0.364 176.980 176.600 0.027 0.000 1.046 490 K CA 0.841 57.136 56.287 0.014 0.000 0.945 490 K CB 0.002 32.470 32.500 -0.052 0.000 0.750 490 K HN 0.647 nan 8.250 nan 0.000 0.464 491 R N -0.349 120.189 120.500 0.064 0.000 2.690 491 R HA 0.253 4.591 4.340 -0.003 0.000 0.269 491 R C -1.710 174.575 176.300 -0.024 0.000 1.037 491 R CA -0.998 55.104 56.100 0.003 0.000 0.877 491 R CB 0.814 31.084 30.300 -0.050 0.000 1.255 491 R HN -0.247 nan 8.270 nan 0.000 0.467 492 K N 2.137 122.505 120.400 -0.053 0.000 2.312 492 K HA 0.210 4.529 4.320 -0.003 0.000 0.287 492 K C 0.084 176.563 176.600 -0.202 0.000 1.062 492 K CA -0.475 55.755 56.287 -0.096 0.000 0.934 492 K CB 0.986 33.450 32.500 -0.060 0.000 1.027 492 K HN 0.471 nan 8.250 nan 0.000 0.478 493 V N 1.497 121.192 119.914 -0.364 0.000 2.837 493 V HA 0.259 4.377 4.120 -0.003 0.000 0.310 493 V C 1.031 176.950 176.094 -0.291 0.000 1.059 493 V CA -0.257 61.781 62.300 -0.437 0.000 1.004 493 V CB 1.606 32.931 31.823 -0.831 0.000 1.045 493 V HN 0.952 nan 8.190 nan 0.000 0.465 494 E N 1.849 121.916 120.200 -0.221 0.000 2.140 494 E HA 0.055 4.404 4.350 -0.003 0.000 0.191 494 E C 0.460 176.981 176.600 -0.132 0.000 0.973 494 E CA 0.198 56.510 56.400 -0.146 0.000 0.829 494 E CB 0.102 29.738 29.700 -0.107 0.000 0.781 494 E HN 0.664 nan 8.360 nan 0.000 0.466 495 N N 0.825 119.436 118.700 -0.150 0.000 2.342 495 N HA 0.143 4.881 4.740 -0.003 0.000 0.293 495 N C 0.412 175.856 175.510 -0.110 0.000 1.026 495 N CA -0.269 52.722 53.050 -0.100 0.000 0.857 495 N CB 2.220 40.667 38.487 -0.066 0.000 1.256 495 N HN 0.086 nan 8.380 nan 0.000 0.484 496 I N 2.610 123.172 120.570 -0.015 0.000 2.399 496 I HA -0.247 3.921 4.170 -0.003 0.000 0.254 496 I C 1.663 177.890 176.117 0.184 0.000 1.146 496 I CA 1.634 63.007 61.300 0.122 0.000 1.412 496 I CB 0.246 38.325 38.000 0.132 0.000 1.076 496 I HN 0.613 nan 8.210 nan 0.000 0.432 497 E N -0.773 119.478 120.200 0.085 0.000 2.489 497 E HA -0.093 4.256 4.350 -0.003 0.000 0.193 497 E C 0.718 177.359 176.600 0.068 0.000 1.057 497 E CA 0.184 56.645 56.400 0.101 0.000 0.866 497 E CB -0.150 29.592 29.700 0.070 0.000 0.916 497 E HN 0.530 nan 8.360 nan 0.000 0.500 498 D N 0.997 121.377 120.400 -0.033 0.000 2.194 498 D HA -0.000 4.638 4.640 -0.003 0.000 0.204 498 D C 0.120 176.378 176.300 -0.069 0.000 0.964 498 D CA 0.251 54.186 54.000 -0.108 0.000 0.846 498 D CB -0.189 40.465 40.800 -0.243 0.000 0.962 498 D HN 0.119 nan 8.370 nan 0.000 0.490 499 F N 1.772 121.744 119.950 0.036 0.000 2.604 499 F HA -0.064 4.462 4.527 -0.003 0.000 0.393 499 F C 1.422 177.397 175.800 0.292 0.000 1.043 499 F CA 0.593 58.662 58.000 0.114 0.000 1.227 499 F CB 0.409 39.509 39.000 0.167 0.000 1.016 499 F HN -0.431 nan 8.300 nan 0.000 0.556 500 K N 3.839 124.492 120.400 0.422 0.000 2.328 500 K HA 0.002 4.320 4.320 -0.003 0.000 0.246 500 K C 0.648 177.369 176.600 0.201 0.000 0.955 500 K CA -0.768 55.760 56.287 0.402 0.000 0.817 500 K CB 1.621 34.241 32.500 0.201 0.000 1.208 500 K HN 0.847 nan 8.250 nan 0.000 0.432 501 W N 2.321 123.619 121.300 -0.004 0.000 2.308 501 W HA -0.282 4.376 4.660 -0.003 0.000 0.301 501 W C 0.660 177.009 176.519 -0.285 0.000 1.220 501 W CA 1.953 59.057 57.345 -0.402 0.000 1.240 501 W CB 0.435 29.850 29.460 -0.074 0.000 1.142 501 W HN 0.711 nan 8.180 nan 0.000 0.521 502 E N 0.417 120.478 120.200 -0.231 0.000 2.204 502 E HA -0.182 4.166 4.350 -0.003 0.000 0.194 502 E C 1.329 177.756 176.600 -0.288 0.000 0.989 502 E CA 1.431 57.647 56.400 -0.307 0.000 0.824 502 E CB -0.722 28.908 29.700 -0.116 0.000 0.756 502 E HN 0.187 nan 8.360 nan 0.000 0.477 503 D N -0.123 120.170 120.400 -0.177 0.000 2.390 503 D HA -0.020 4.618 4.640 -0.003 0.000 0.235 503 D C 0.011 176.256 176.300 -0.092 0.000 1.040 503 D CA 0.589 54.549 54.000 -0.066 0.000 0.923 503 D CB 0.041 40.902 40.800 0.102 0.000 0.886 503 D HN 0.231 nan 8.370 nan 0.000 0.532 504 I N 0.468 120.800 120.570 -0.396 0.000 2.474 504 I HA 0.174 4.343 4.170 -0.003 0.000 0.294 504 I C 0.153 175.929 176.117 -0.568 0.000 1.005 504 I CA -0.591 60.408 61.300 -0.502 0.000 1.113 504 I CB 2.471 40.035 38.000 -0.728 0.000 1.289 504 I HN -0.353 nan 8.210 nan 0.000 0.436 505 E N 6.441 126.366 120.200 -0.458 0.000 2.182 505 E HA 0.388 4.736 4.350 -0.003 0.000 0.258 505 E C -1.331 175.044 176.600 -0.374 0.000 0.879 505 E CA -0.604 55.570 56.400 -0.378 0.000 0.754 505 E CB 1.778 31.320 29.700 -0.263 0.000 1.162 505 E HN 0.462 nan 8.360 nan 0.000 0.419 506 L N 6.431 127.451 121.223 -0.338 0.000 2.261 506 L HA 0.417 4.755 4.340 -0.003 0.000 0.289 506 L C -0.574 176.189 176.870 -0.177 0.000 1.059 506 L CA -0.427 54.252 54.840 -0.270 0.000 0.816 506 L CB 0.566 42.488 42.059 -0.227 0.000 1.191 506 L HN 0.532 nan 8.230 nan 0.000 0.431 507 I N 3.911 124.392 120.570 -0.149 0.000 2.328 507 I HA 0.313 4.481 4.170 -0.003 0.000 0.287 507 I C 0.901 176.975 176.117 -0.071 0.000 1.012 507 I CA -0.276 60.965 61.300 -0.099 0.000 1.195 507 I CB 1.395 39.349 38.000 -0.077 0.000 1.350 507 I HN 0.798 nan 8.210 nan 0.000 0.464 508 G N 4.850 113.564 108.800 -0.143 0.000 2.326 508 G HA2 -0.326 3.633 3.960 -0.003 0.000 0.286 508 G HA3 -0.326 3.633 3.960 -0.003 0.000 0.286 508 G C -0.376 174.349 174.900 -0.292 0.000 1.096 508 G CA -0.360 44.590 45.100 -0.249 0.000 1.003 508 G HN 0.712 nan 8.290 nan 0.000 0.503 509 Y N 0.949 120.941 120.300 -0.513 0.000 2.594 509 Y HA 0.588 5.137 4.550 -0.003 0.000 0.342 509 Y C -0.301 175.373 175.900 -0.376 0.000 1.010 509 Y CA -1.398 56.524 58.100 -0.296 0.000 1.270 509 Y CB 0.483 38.853 38.460 -0.149 0.000 1.125 509 Y HN 0.227 nan 8.280 nan 0.000 0.513 510 Y N 7.753 127.896 120.300 -0.263 0.000 2.721 510 Y HA 0.387 4.936 4.550 -0.003 0.000 0.328 510 Y C -2.400 173.242 175.900 -0.429 0.000 1.003 510 Y CA -2.708 55.212 58.100 -0.300 0.000 1.275 510 Y CB 0.542 38.905 38.460 -0.162 0.000 1.097 510 Y HN 0.478 nan 8.280 nan 0.000 0.514 511 P HA 0.323 nan 4.420 nan 0.000 0.288 511 P C -1.008 176.159 177.300 -0.220 0.000 1.300 511 P CA -0.758 62.117 63.100 -0.375 0.000 0.910 511 P CB 1.974 33.323 31.700 -0.585 0.000 1.256 512 Y N -0.228 120.034 120.300 -0.063 0.000 2.260 512 Y HA 0.253 4.801 4.550 -0.003 0.000 0.339 512 Y C -1.358 174.535 175.900 -0.011 0.000 1.317 512 Y CA -1.343 56.745 58.100 -0.020 0.000 1.514 512 Y CB -1.079 37.380 38.460 -0.001 0.000 1.382 512 Y HN 0.280 nan 8.280 nan 0.000 0.581 513 P HA -0.045 nan 4.420 nan 0.000 0.269 513 P C -0.457 176.905 177.300 0.104 0.000 1.217 513 P CA -0.136 63.031 63.100 0.112 0.000 0.783 513 P CB 0.291 32.052 31.700 0.102 0.000 0.898 514 T N 1.297 115.898 114.554 0.079 0.000 2.930 514 T HA 0.261 4.609 4.350 -0.003 0.000 0.306 514 T C -0.059 174.678 174.700 0.061 0.000 1.045 514 T CA -0.198 61.947 62.100 0.074 0.000 1.134 514 T CB -0.593 68.316 68.868 0.068 0.000 0.961 514 T HN 0.125 nan 8.240 nan 0.000 0.545 515 I N 5.067 125.669 120.570 0.053 0.000 2.354 515 I HA 0.318 4.486 4.170 -0.003 0.000 0.286 515 I C 0.404 176.531 176.117 0.017 0.000 1.007 515 I CA -1.067 60.254 61.300 0.035 0.000 1.167 515 I CB 1.366 39.384 38.000 0.029 0.000 1.320 515 I HN 0.407 nan 8.210 nan 0.000 0.458 516 K N 7.559 127.969 120.400 0.017 0.000 2.412 516 K HA 0.478 4.796 4.320 -0.003 0.000 0.281 516 K C -0.651 175.944 176.600 -0.009 0.000 1.027 516 K CA 0.329 56.621 56.287 0.007 0.000 0.989 516 K CB 0.818 33.327 32.500 0.015 0.000 0.935 516 K HN 0.586 nan 8.250 nan 0.000 0.475 517 M N 2.002 121.578 119.600 -0.040 0.000 2.371 517 M HA 0.209 4.687 4.480 -0.003 0.000 0.287 517 M C -1.001 175.298 176.300 -0.003 0.000 1.149 517 M CA -0.849 54.410 55.300 -0.067 0.000 0.929 517 M CB 2.352 34.727 32.600 -0.376 0.000 1.683 517 M HN 0.268 nan 8.290 nan 0.000 0.470 518 D N 3.187 123.668 120.400 0.136 0.000 2.264 518 D HA 0.302 4.940 4.640 -0.003 0.000 0.250 518 D C -0.404 175.955 176.300 0.099 0.000 1.113 518 D CA -0.072 53.975 54.000 0.079 0.000 0.871 518 D CB 1.449 42.274 40.800 0.042 0.000 1.167 518 D HN 0.561 nan 8.370 nan 0.000 0.447 519 M N 1.593 121.171 119.600 -0.036 0.000 2.248 519 M HA 0.244 4.723 4.480 -0.003 0.000 0.337 519 M C -0.595 175.583 176.300 -0.204 0.000 1.121 519 M CA -0.192 55.032 55.300 -0.126 0.000 1.155 519 M CB 0.673 33.170 32.600 -0.171 0.000 1.514 519 M HN 0.349 nan 8.290 nan 0.000 0.452 520 A N 5.691 128.300 122.820 -0.352 0.000 2.253 520 A HA 0.553 4.871 4.320 -0.003 0.000 0.316 520 A C -0.255 177.169 177.584 -0.265 0.000 1.327 520 A CA -0.794 51.018 52.037 -0.374 0.000 0.917 520 A CB 0.163 18.749 19.000 -0.691 0.000 1.162 520 A HN 0.729 nan 8.150 nan 0.000 0.535 521 V N 0.000 119.804 119.914 -0.184 0.000 2.409 521 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 521 V CA 0.000 62.192 62.300 -0.179 0.000 1.235 521 V CB 0.000 31.753 31.823 -0.116 0.000 1.184 521 V HN 0.000 nan 8.190 nan 0.000 0.556