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 1w78_1_A DATA FIRST_RESID 6 DATA SEQUENCE TPQAASPLAS WLSYLENLHS KTIDLGLERV SLVAARLGVL KPAPFVFTVA DATA SEQUENCE GTNGKGTTCR TLESILMAAG YKVGVYSSPH LVRYTERVRV QGQELPESAH DATA SEQUENCE TASFAEIESA RGDISLTYFE YGTLSALWLF KQAQLDVVIL EVGLGGRLDA DATA SEQUENCE TNIVDADVAV VTSIALDHTD WLGPDRESIG REXAGIFRSE KPAIVGEPEM DATA SEQUENCE PSTIADVAQE KGALLQRRGV EWNYSVTDHD WAFSDAHGTL ENLPLPLVPQ DATA SEQUENCE PNAATALAAL RASGLEVSEN AIRDGIASAI LPGRFQIVSE SPRVIFDVAH DATA SEQUENCE NPHAAEYLTG RMKALPKNGR VLAVIGMLHD KDIAGTLAWL KSVVDDWYCA DATA SEQUENCE PLEGPRGATA EQLLEHLGNG KSFDSVAQAW DAAMADAKAE DTVLVCGSFH DATA SEQUENCE TVAHVMEVID ARRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.260 174.700 -0.733 0.000 1.109 6 T CA 0.000 61.700 62.100 -0.667 0.000 1.349 6 T CB 0.000 68.638 68.868 -0.383 0.000 0.612 7 P HA 0.450 nan 4.420 nan 0.000 0.273 7 P C -0.471 176.368 177.300 -0.769 0.000 1.250 7 P CA -0.607 61.788 63.100 -1.174 0.000 0.793 7 P CB 0.604 31.002 31.700 -2.170 0.000 1.011 8 Q N -0.638 118.976 119.800 -0.310 0.000 2.668 8 Q HA 0.653 4.995 4.340 0.003 0.000 0.298 8 Q C 0.665 176.920 176.000 0.426 0.000 1.071 8 Q CA -1.047 54.831 55.803 0.124 0.000 0.789 8 Q CB 0.870 29.621 28.738 0.022 0.000 1.497 8 Q HN 0.277 nan 8.270 nan 0.000 0.460 9 A N 0.522 123.523 122.820 0.302 0.000 1.986 9 A HA -0.149 4.173 4.320 0.003 0.000 0.220 9 A C 1.943 179.647 177.584 0.199 0.000 1.171 9 A CA 2.312 54.482 52.037 0.221 0.000 0.640 9 A CB -0.985 18.067 19.000 0.085 0.000 0.811 9 A HN 0.770 nan 8.150 nan 0.000 0.451 10 A N -0.573 122.333 122.820 0.142 0.000 2.169 10 A HA 0.321 4.643 4.320 0.003 0.000 0.212 10 A C 1.327 178.972 177.584 0.101 0.000 1.153 10 A CA 0.581 52.676 52.037 0.096 0.000 0.756 10 A CB -0.391 18.638 19.000 0.049 0.000 0.813 10 A HN 0.372 nan 8.150 nan 0.000 0.471 11 S N 1.567 117.344 115.700 0.127 0.000 2.573 11 S HA 0.340 4.812 4.470 0.003 0.000 0.277 11 S C -2.435 172.254 174.600 0.149 0.000 1.346 11 S CA -0.719 57.512 58.200 0.050 0.000 1.034 11 S CB 0.216 63.312 63.200 -0.174 0.000 0.879 11 S HN 0.222 nan 8.310 nan 0.000 0.528 12 P HA 0.089 nan 4.420 nan 0.000 0.269 12 P C 0.962 178.376 177.300 0.190 0.000 1.215 12 P CA -0.494 62.670 63.100 0.107 0.000 0.780 12 P CB 0.386 32.115 31.700 0.049 0.000 0.898 13 L N 3.661 124.993 121.223 0.181 0.000 2.043 13 L HA -0.231 4.111 4.340 0.003 0.000 0.212 13 L C 2.088 179.048 176.870 0.150 0.000 1.075 13 L CA 2.428 57.391 54.840 0.204 0.000 0.752 13 L CB -1.587 40.523 42.059 0.085 0.000 0.891 13 L HN 0.440 nan 8.230 nan 0.000 0.432 14 A N -1.458 121.411 122.820 0.082 0.000 1.908 14 A HA -0.227 4.095 4.320 0.003 0.000 0.218 14 A C 2.384 179.990 177.584 0.036 0.000 1.181 14 A CA 2.155 54.221 52.037 0.048 0.000 0.627 14 A CB -0.983 18.039 19.000 0.037 0.000 0.818 14 A HN 0.570 nan 8.150 nan 0.000 0.445 15 S N -1.660 114.050 115.700 0.015 0.000 2.368 15 S HA -0.189 4.283 4.470 0.003 0.000 0.224 15 S C 1.567 176.109 174.600 -0.095 0.000 1.029 15 S CA 1.250 59.405 58.200 -0.075 0.000 0.988 15 S CB -0.487 62.614 63.200 -0.166 0.000 0.838 15 S HN 0.771 nan 8.310 nan 0.000 0.462 16 W N 1.936 123.186 121.300 -0.082 0.000 2.355 16 W HA -0.007 4.655 4.660 0.003 0.000 0.309 16 W C 1.990 178.349 176.519 -0.267 0.000 1.206 16 W CA 0.598 57.841 57.345 -0.171 0.000 1.284 16 W CB -0.450 28.953 29.460 -0.094 0.000 1.145 16 W HN 0.218 nan 8.180 nan 0.000 0.502 17 L N -0.753 120.479 121.223 0.016 0.000 2.083 17 L HA -0.241 4.101 4.340 0.003 0.000 0.209 17 L C 2.574 179.478 176.870 0.056 0.000 1.083 17 L CA 1.462 56.270 54.840 -0.054 0.000 0.752 17 L CB -1.260 40.771 42.059 -0.048 0.000 0.899 17 L HN -0.059 nan 8.230 nan 0.000 0.433 18 S N -0.857 114.870 115.700 0.045 0.000 2.383 18 S HA -0.228 4.244 4.470 0.003 0.000 0.227 18 S C 2.051 176.677 174.600 0.043 0.000 1.026 18 S CA 0.929 59.155 58.200 0.043 0.000 0.981 18 S CB -0.295 62.919 63.200 0.022 0.000 0.818 18 S HN 0.482 nan 8.310 nan 0.000 0.472 19 Y N 1.878 122.103 120.300 -0.125 0.000 2.200 19 Y HA 0.057 4.609 4.550 0.004 0.000 0.290 19 Y C 1.892 177.715 175.900 -0.128 0.000 1.137 19 Y CA 1.468 59.469 58.100 -0.164 0.000 1.163 19 Y CB -0.456 37.823 38.460 -0.303 0.000 0.988 19 Y HN 0.228 nan 8.280 nan 0.000 0.518 20 L N -0.060 121.028 121.223 -0.224 0.000 2.093 20 L HA -0.200 4.142 4.340 0.003 0.000 0.208 20 L C 2.157 179.041 176.870 0.023 0.000 1.085 20 L CA 1.671 56.336 54.840 -0.293 0.000 0.755 20 L CB -0.532 41.273 42.059 -0.424 0.000 0.904 20 L HN 0.265 nan 8.230 nan 0.000 0.435 21 E N -0.013 120.264 120.200 0.129 0.000 2.338 21 E HA -0.173 4.179 4.350 0.003 0.000 0.197 21 E C 0.974 177.578 176.600 0.008 0.000 1.007 21 E CA 0.906 57.365 56.400 0.100 0.000 0.849 21 E CB 0.090 29.815 29.700 0.041 0.000 0.774 21 E HN 0.540 nan 8.360 nan 0.000 0.506 22 N N -1.115 117.549 118.700 -0.060 0.000 2.166 22 N HA 0.039 4.781 4.740 0.003 0.000 0.213 22 N C 0.960 176.400 175.510 -0.118 0.000 1.222 22 N CA -0.175 52.833 53.050 -0.070 0.000 0.900 22 N CB 0.442 38.895 38.487 -0.057 0.000 1.055 22 N HN -0.043 nan 8.380 nan 0.000 0.515 23 L N 0.891 121.977 121.223 -0.229 0.000 1.971 23 L HA -0.079 4.263 4.340 0.003 0.000 0.215 23 L C 0.521 177.376 176.870 -0.025 0.000 1.072 23 L CA 1.921 56.616 54.840 -0.242 0.000 0.758 23 L CB -0.662 41.183 42.059 -0.356 0.000 0.889 23 L HN 0.225 nan 8.230 nan 0.000 0.433 24 H N -1.340 117.706 119.070 -0.041 0.000 2.607 24 H HA 0.172 4.729 4.556 0.003 0.000 0.367 24 H C 1.674 177.009 175.328 0.012 0.000 1.181 24 H CA 0.455 56.508 56.048 0.009 0.000 1.402 24 H CB 1.048 30.839 29.762 0.047 0.000 1.474 24 H HN 0.365 nan 8.280 nan 0.000 0.596 25 S N 2.232 117.741 115.700 -0.319 0.000 2.399 25 S HA -0.063 4.409 4.470 0.003 0.000 0.231 25 S C 0.119 174.722 174.600 0.005 0.000 1.022 25 S CA 0.874 58.983 58.200 -0.152 0.000 0.983 25 S CB -0.047 63.030 63.200 -0.204 0.000 0.803 25 S HN 0.533 nan 8.310 nan 0.000 0.480 26 K N 0.488 120.970 120.400 0.137 0.000 2.259 26 K HA 0.467 4.789 4.320 0.003 0.000 0.252 26 K C 0.280 177.012 176.600 0.220 0.000 0.936 26 K CA -0.444 55.960 56.287 0.196 0.000 0.810 26 K CB 1.406 34.057 32.500 0.251 0.000 1.143 26 K HN -0.152 nan 8.250 nan 0.000 0.427 27 T N 1.383 116.030 114.554 0.154 0.000 2.674 27 T HA -0.050 4.302 4.350 0.003 0.000 0.265 27 T C 0.907 175.680 174.700 0.122 0.000 1.039 27 T CA 1.056 63.226 62.100 0.117 0.000 1.150 27 T CB -0.075 68.836 68.868 0.071 0.000 0.864 27 T HN 0.438 nan 8.240 nan 0.000 0.427 28 I N 1.361 122.020 120.570 0.150 0.000 2.378 28 I HA 0.363 4.535 4.170 0.003 0.000 0.291 28 I C -0.928 175.273 176.117 0.140 0.000 0.992 28 I CA -0.663 60.672 61.300 0.060 0.000 1.154 28 I CB 1.761 39.748 38.000 -0.022 0.000 1.315 28 I HN -0.012 nan 8.210 nan 0.000 0.448 29 D N 7.539 127.930 120.400 -0.015 0.000 2.363 29 D HA 0.308 4.950 4.640 0.003 0.000 0.258 29 D C -0.551 175.688 176.300 -0.102 0.000 1.259 29 D CA -0.325 53.720 54.000 0.074 0.000 0.921 29 D CB 0.769 41.645 40.800 0.127 0.000 1.201 29 D HN 0.292 nan 8.370 nan 0.000 0.524 30 L N 1.957 122.999 121.223 -0.303 0.000 2.485 30 L HA 0.579 4.921 4.340 0.003 0.000 0.275 30 L C 1.147 177.986 176.870 -0.052 0.000 1.207 30 L CA 0.290 54.962 54.840 -0.281 0.000 0.855 30 L CB 0.725 42.522 42.059 -0.436 0.000 1.114 30 L HN 0.559 nan 8.230 nan 0.000 0.485 31 G N 2.501 111.275 108.800 -0.042 0.000 2.352 31 G HA2 0.129 4.091 3.960 0.003 0.000 0.303 31 G HA3 0.129 4.091 3.960 0.003 0.000 0.303 31 G C -0.355 174.544 174.900 -0.002 0.000 1.593 31 G CA -0.877 44.225 45.100 0.004 0.000 0.963 31 G HN 0.464 nan 8.290 nan 0.000 0.685 32 L N 0.238 121.466 121.223 0.008 0.000 2.515 32 L HA 0.271 4.613 4.340 0.003 0.000 0.223 32 L C 2.409 179.283 176.870 0.007 0.000 1.079 32 L CA 0.527 55.372 54.840 0.008 0.000 0.857 32 L CB 0.090 42.156 42.059 0.011 0.000 1.050 32 L HN 0.840 nan 8.230 nan 0.000 0.476 33 E N 1.400 121.607 120.200 0.013 0.000 2.013 33 E HA -0.280 4.072 4.350 0.003 0.000 0.202 33 E C 2.221 178.826 176.600 0.008 0.000 1.018 33 E CA 1.931 58.339 56.400 0.013 0.000 0.834 33 E CB 0.094 29.807 29.700 0.021 0.000 0.770 33 E HN 0.303 nan 8.360 nan 0.000 0.459 34 R N -0.014 120.493 120.500 0.011 0.000 2.094 34 R HA -0.169 4.173 4.340 0.003 0.000 0.239 34 R C 2.539 178.829 176.300 -0.018 0.000 1.137 34 R CA 1.596 57.700 56.100 0.006 0.000 0.943 34 R CB -0.876 29.437 30.300 0.022 0.000 0.850 34 R HN 0.207 nan 8.270 nan 0.000 0.433 35 V N 0.588 120.485 119.914 -0.029 0.000 2.407 35 V HA -0.259 3.863 4.120 0.003 0.000 0.248 35 V C 1.936 178.008 176.094 -0.036 0.000 1.055 35 V CA 2.132 64.405 62.300 -0.045 0.000 1.049 35 V CB -0.152 31.646 31.823 -0.042 0.000 0.662 35 V HN 0.323 nan 8.190 nan 0.000 0.455 36 S N -0.020 115.669 115.700 -0.018 0.000 2.368 36 S HA -0.101 4.371 4.470 0.003 0.000 0.225 36 S C 1.754 176.345 174.600 -0.015 0.000 1.030 36 S CA 1.823 60.016 58.200 -0.013 0.000 0.999 36 S CB -0.347 62.851 63.200 -0.003 0.000 0.844 36 S HN 0.583 nan 8.310 nan 0.000 0.459 37 L N 1.035 122.250 121.223 -0.013 0.000 2.046 37 L HA -0.090 4.252 4.340 0.003 0.000 0.208 37 L C 2.267 179.126 176.870 -0.020 0.000 1.077 37 L CA 0.904 55.737 54.840 -0.011 0.000 0.747 37 L CB -0.744 41.313 42.059 -0.004 0.000 0.896 37 L HN 0.216 nan 8.230 nan 0.000 0.432 38 V N -0.095 119.797 119.914 -0.036 0.000 2.453 38 V HA -0.184 3.938 4.120 0.003 0.000 0.247 38 V C 2.760 178.826 176.094 -0.048 0.000 1.048 38 V CA 1.542 63.809 62.300 -0.054 0.000 1.049 38 V CB -0.875 30.889 31.823 -0.097 0.000 0.672 38 V HN 0.441 nan 8.190 nan 0.000 0.457 39 A N 0.344 123.138 122.820 -0.044 0.000 1.933 39 A HA -0.123 4.199 4.320 0.003 0.000 0.218 39 A C 2.435 180.014 177.584 -0.008 0.000 1.175 39 A CA 2.103 54.124 52.037 -0.027 0.000 0.628 39 A CB -0.740 18.244 19.000 -0.027 0.000 0.814 39 A HN 0.560 nan 8.150 nan 0.000 0.444 40 A N -0.144 122.671 122.820 -0.009 0.000 1.902 40 A HA -0.170 4.152 4.320 0.003 0.000 0.217 40 A C 2.248 179.834 177.584 0.002 0.000 1.181 40 A CA 1.533 53.568 52.037 -0.003 0.000 0.623 40 A CB -0.473 18.525 19.000 -0.003 0.000 0.818 40 A HN 0.557 nan 8.150 nan 0.000 0.443 41 R N -0.683 119.816 120.500 -0.001 0.000 2.081 41 R HA -0.022 4.320 4.340 0.003 0.000 0.235 41 R C 1.885 178.196 176.300 0.019 0.000 1.131 41 R CA 1.437 57.539 56.100 0.005 0.000 0.960 41 R CB -0.468 29.830 30.300 -0.004 0.000 0.856 41 R HN 0.492 nan 8.270 nan 0.000 0.436 42 L N -0.407 120.831 121.223 0.025 0.000 2.395 42 L HA 0.085 4.427 4.340 0.003 0.000 0.218 42 L C 1.086 178.005 176.870 0.082 0.000 1.130 42 L CA 0.577 55.463 54.840 0.076 0.000 0.826 42 L CB -0.136 41.976 42.059 0.089 0.000 0.941 42 L HN 0.474 nan 8.230 nan 0.000 0.451 43 G N 0.520 109.343 108.800 0.038 0.000 2.246 43 G HA2 -0.248 3.714 3.960 0.003 0.000 0.273 43 G HA3 -0.248 3.714 3.960 0.003 0.000 0.273 43 G C 0.574 175.480 174.900 0.010 0.000 1.055 43 G CA 0.390 45.501 45.100 0.018 0.000 0.851 43 G HN 0.370 nan 8.290 nan 0.000 0.500 44 V N -2.746 117.180 119.914 0.020 0.000 3.319 44 V HA 0.523 4.645 4.120 0.003 0.000 0.317 44 V C 2.031 178.127 176.094 0.004 0.000 1.411 44 V CA 0.836 63.144 62.300 0.013 0.000 1.112 44 V CB -0.046 31.804 31.823 0.045 0.000 1.031 44 V HN 0.296 nan 8.190 nan 0.000 0.448 45 L N 0.306 121.528 121.223 -0.002 0.000 2.275 45 L HA 0.135 4.477 4.340 0.003 0.000 0.215 45 L C 1.643 178.507 176.870 -0.010 0.000 1.119 45 L CA 1.440 56.277 54.840 -0.006 0.000 0.790 45 L CB -0.079 41.975 42.059 -0.008 0.000 0.919 45 L HN 0.315 nan 8.230 nan 0.000 0.443 46 K N 0.609 121.001 120.400 -0.014 0.000 2.562 46 K HA 0.204 4.526 4.320 0.003 0.000 0.206 46 K C -1.801 174.789 176.600 -0.016 0.000 1.033 46 K CA -1.468 54.804 56.287 -0.025 0.000 1.029 46 K CB 1.161 33.641 32.500 -0.033 0.000 1.393 46 K HN -0.186 nan 8.250 nan 0.000 0.539 47 P HA -0.046 nan 4.420 nan 0.000 0.225 47 P C -0.278 177.025 177.300 0.004 0.000 1.148 47 P CA 0.588 63.707 63.100 0.031 0.000 0.779 47 P CB 0.397 32.170 31.700 0.123 0.000 0.780 48 A N -0.975 121.832 122.820 -0.021 0.000 2.610 48 A HA 0.543 4.865 4.320 0.003 0.000 0.291 48 A C -2.488 175.088 177.584 -0.014 0.000 1.086 48 A CA -1.009 51.016 52.037 -0.019 0.000 0.677 48 A CB 0.438 19.418 19.000 -0.034 0.000 1.278 48 A HN -0.308 nan 8.150 nan 0.000 0.414 49 P HA 0.084 nan 4.420 nan 0.000 0.226 49 P C -0.287 177.047 177.300 0.055 0.000 1.153 49 P CA 1.255 64.374 63.100 0.031 0.000 0.777 49 P CB 0.070 31.806 31.700 0.059 0.000 0.794 50 F N -0.673 119.222 119.950 -0.091 0.000 2.557 50 F HA 0.438 4.967 4.527 0.004 0.000 0.316 50 F C -1.153 174.556 175.800 -0.152 0.000 1.141 50 F CA -1.023 56.885 58.000 -0.153 0.000 0.922 50 F CB 1.676 40.564 39.000 -0.186 0.000 1.194 50 F HN -0.508 nan 8.300 nan 0.000 0.443 51 V N 6.084 125.717 119.914 -0.468 0.000 2.588 51 V HA 0.439 4.561 4.120 0.003 0.000 0.304 51 V C -0.971 174.934 176.094 -0.314 0.000 1.042 51 V CA -0.843 61.323 62.300 -0.224 0.000 0.877 51 V CB 1.887 33.606 31.823 -0.174 0.000 0.996 51 V HN 0.532 nan 8.190 nan 0.000 0.425 52 F N 1.795 121.733 119.950 -0.020 0.000 2.436 52 F HA 0.628 5.156 4.527 0.003 0.000 0.340 52 F C 0.664 176.476 175.800 0.020 0.000 1.113 52 F CA -0.292 57.718 58.000 0.017 0.000 1.022 52 F CB 2.160 41.190 39.000 0.051 0.000 1.128 52 F HN 0.333 nan 8.300 nan 0.000 0.466 53 T N 3.413 118.089 114.554 0.204 0.000 2.812 53 T HA 0.548 4.900 4.350 0.003 0.000 0.282 53 T C -0.857 173.952 174.700 0.181 0.000 0.990 53 T CA -0.592 61.608 62.100 0.167 0.000 0.960 53 T CB 1.393 70.333 68.868 0.120 0.000 0.948 53 T HN 0.223 nan 8.240 nan 0.000 0.438 54 V N 2.961 122.969 119.914 0.156 0.000 2.350 54 V HA 0.783 4.905 4.120 0.003 0.000 0.285 54 V C 0.203 176.361 176.094 0.107 0.000 1.014 54 V CA -0.754 61.626 62.300 0.134 0.000 0.831 54 V CB 0.990 32.873 31.823 0.101 0.000 1.000 54 V HN 1.076 nan 8.190 nan 0.000 0.433 55 A N 3.555 126.441 122.820 0.109 0.000 2.313 55 A HA 1.083 5.405 4.320 0.003 0.000 0.323 55 A C 0.266 177.895 177.584 0.074 0.000 1.133 55 A CA -0.182 51.900 52.037 0.075 0.000 0.847 55 A CB 1.840 20.874 19.000 0.056 0.000 1.308 55 A HN 1.817 nan 8.150 nan 0.000 0.475 56 G N -1.574 107.257 108.800 0.052 0.000 2.337 56 G HA2 0.373 4.335 3.960 0.003 0.000 0.310 56 G HA3 0.373 4.335 3.960 0.003 0.000 0.310 56 G C 0.127 175.057 174.900 0.051 0.000 1.534 56 G CA 0.218 45.347 45.100 0.049 0.000 0.982 56 G HN 0.835 nan 8.290 nan 0.000 0.672 57 T N 0.193 114.761 114.554 0.025 0.000 2.701 57 T HA 0.047 4.399 4.350 0.003 0.000 0.263 57 T C 1.001 175.742 174.700 0.068 0.000 1.040 57 T CA 1.772 63.894 62.100 0.037 0.000 1.147 57 T CB -0.265 68.565 68.868 -0.063 0.000 0.865 57 T HN 0.550 nan 8.240 nan 0.000 0.426 58 N N -1.447 117.285 118.700 0.053 0.000 2.262 58 N HA 0.500 5.242 4.740 0.003 0.000 0.295 58 N C 0.330 175.852 175.510 0.021 0.000 1.161 58 N CA -0.081 53.000 53.050 0.052 0.000 0.767 58 N CB 2.278 40.812 38.487 0.080 0.000 1.499 58 N HN 0.259 nan 8.380 nan 0.000 0.476 59 G N 0.009 108.802 108.800 -0.011 0.000 2.176 59 G HA2 -0.280 3.682 3.960 0.003 0.000 0.232 59 G HA3 -0.280 3.682 3.960 0.003 0.000 0.232 59 G C 0.758 175.658 174.900 0.000 0.000 0.986 59 G CA 0.154 45.232 45.100 -0.037 0.000 0.643 59 G HN 0.509 nan 8.290 nan 0.000 0.522 60 K N 0.301 120.720 120.400 0.032 0.000 2.002 60 K HA 0.056 4.378 4.320 0.003 0.000 0.209 60 K C 2.807 179.426 176.600 0.032 0.000 1.048 60 K CA 1.350 57.661 56.287 0.040 0.000 0.930 60 K CB -0.488 32.044 32.500 0.052 0.000 0.714 60 K HN 0.356 nan 8.250 nan 0.000 0.438 61 G N 1.270 110.100 108.800 0.050 0.000 2.476 61 G HA2 -0.330 3.632 3.960 0.003 0.000 0.218 61 G HA3 -0.330 3.632 3.960 0.003 0.000 0.218 61 G C 1.703 176.619 174.900 0.026 0.000 1.164 61 G CA 1.896 47.029 45.100 0.055 0.000 0.768 61 G HN 0.476 nan 8.290 nan 0.000 0.560 62 T N -2.117 112.441 114.554 0.008 0.000 2.904 62 T HA -0.046 4.306 4.350 0.003 0.000 0.267 62 T C 2.312 176.986 174.700 -0.043 0.000 1.059 62 T CA 1.930 64.018 62.100 -0.019 0.000 1.137 62 T CB -0.598 68.249 68.868 -0.035 0.000 0.879 62 T HN 0.159 nan 8.240 nan 0.000 0.467 63 T N 1.363 115.891 114.554 -0.043 0.000 2.746 63 T HA -0.091 4.261 4.350 0.003 0.000 0.267 63 T C 2.279 176.932 174.700 -0.078 0.000 1.039 63 T CA 1.368 63.431 62.100 -0.063 0.000 1.142 63 T CB -0.883 67.964 68.868 -0.034 0.000 0.866 63 T HN 0.515 nan 8.240 nan 0.000 0.444 64 C N 1.140 120.413 119.300 -0.046 0.000 2.429 64 C HA -0.002 4.460 4.460 0.003 0.000 0.277 64 C C 2.873 177.824 174.990 -0.066 0.000 1.262 64 C CA 0.565 59.551 59.018 -0.054 0.000 1.733 64 C CB -0.889 26.850 27.740 -0.002 0.000 2.010 64 C HN 0.470 nan 8.230 nan 0.000 0.483 65 R N 1.366 121.843 120.500 -0.038 0.000 2.096 65 R HA -0.105 4.237 4.340 0.003 0.000 0.235 65 R C 1.968 178.234 176.300 -0.058 0.000 1.127 65 R CA 2.303 58.384 56.100 -0.031 0.000 0.968 65 R CB -1.121 29.174 30.300 -0.008 0.000 0.861 65 R HN 0.503 nan 8.270 nan 0.000 0.440 66 T N 0.937 115.444 114.554 -0.078 0.000 2.777 66 T HA -0.050 4.302 4.350 0.003 0.000 0.266 66 T C 1.738 176.352 174.700 -0.143 0.000 1.040 66 T CA 1.471 63.515 62.100 -0.094 0.000 1.141 66 T CB -0.177 68.632 68.868 -0.099 0.000 0.868 66 T HN 0.137 nan 8.240 nan 0.000 0.444 67 L N 0.766 121.867 121.223 -0.204 0.000 2.046 67 L HA -0.106 4.236 4.340 0.003 0.000 0.208 67 L C 2.847 179.576 176.870 -0.236 0.000 1.077 67 L CA 1.481 56.131 54.840 -0.317 0.000 0.747 67 L CB -0.507 41.252 42.059 -0.499 0.000 0.896 67 L HN 0.359 nan 8.230 nan 0.000 0.432 68 E N -0.333 119.772 120.200 -0.157 0.000 2.058 68 E HA -0.268 4.084 4.350 0.003 0.000 0.194 68 E C 2.321 178.880 176.600 -0.068 0.000 0.997 68 E CA 1.641 57.983 56.400 -0.096 0.000 0.801 68 E CB 0.007 29.675 29.700 -0.053 0.000 0.746 68 E HN 0.313 nan 8.360 nan 0.000 0.450 69 S N 0.005 115.668 115.700 -0.063 0.000 2.359 69 S HA -0.145 4.327 4.470 0.003 0.000 0.224 69 S C 2.028 176.601 174.600 -0.046 0.000 1.035 69 S CA 1.354 59.529 58.200 -0.042 0.000 1.018 69 S CB -0.282 62.898 63.200 -0.033 0.000 0.876 69 S HN 0.334 nan 8.310 nan 0.000 0.448 70 I N 1.099 121.625 120.570 -0.074 0.000 2.202 70 I HA -0.154 4.018 4.170 0.003 0.000 0.242 70 I C 2.191 178.282 176.117 -0.043 0.000 1.091 70 I CA 1.016 62.273 61.300 -0.072 0.000 1.368 70 I CB -0.348 37.584 38.000 -0.114 0.000 1.058 70 I HN 0.283 nan 8.210 nan 0.000 0.410 71 L N -0.299 120.886 121.223 -0.063 0.000 2.083 71 L HA -0.218 4.124 4.340 0.003 0.000 0.209 71 L C 2.630 179.564 176.870 0.107 0.000 1.083 71 L CA 1.366 56.213 54.840 0.013 0.000 0.752 71 L CB -0.409 41.593 42.059 -0.094 0.000 0.899 71 L HN 0.282 nan 8.230 nan 0.000 0.433 72 M N -0.821 118.801 119.600 0.037 0.000 2.132 72 M HA -0.161 4.321 4.480 0.003 0.000 0.263 72 M C 2.546 178.858 176.300 0.019 0.000 1.065 72 M CA 1.743 57.063 55.300 0.033 0.000 1.122 72 M CB -0.483 32.123 32.600 0.010 0.000 1.365 72 M HN 0.314 nan 8.290 nan 0.000 0.411 73 A N 0.415 123.239 122.820 0.008 0.000 1.972 73 A HA -0.034 4.288 4.320 0.003 0.000 0.219 73 A C 2.186 179.769 177.584 -0.003 0.000 1.169 73 A CA 1.816 53.850 52.037 -0.005 0.000 0.635 73 A CB -0.769 18.223 19.000 -0.014 0.000 0.810 73 A HN 0.515 nan 8.150 nan 0.000 0.446 74 A N -1.819 121.021 122.820 0.033 0.000 2.235 74 A HA 0.404 4.726 4.320 0.003 0.000 0.208 74 A C 1.784 179.325 177.584 -0.071 0.000 1.172 74 A CA 1.184 53.243 52.037 0.037 0.000 0.786 74 A CB -1.018 18.086 19.000 0.173 0.000 0.804 74 A HN 1.892 nan 8.150 nan 0.000 0.479 75 G N -2.373 106.393 108.800 -0.057 0.000 2.159 75 G HA2 -0.303 3.659 3.960 0.003 0.000 0.256 75 G HA3 -0.303 3.659 3.960 0.003 0.000 0.256 75 G C 0.013 174.797 174.900 -0.192 0.000 0.977 75 G CA 0.350 45.369 45.100 -0.135 0.000 0.652 75 G HN 0.465 nan 8.290 nan 0.000 0.531 76 Y N 0.671 120.944 120.300 -0.045 0.000 2.326 76 Y HA 0.471 5.023 4.550 0.004 0.000 0.333 76 Y C 1.257 177.135 175.900 -0.036 0.000 1.240 76 Y CA -0.007 58.068 58.100 -0.042 0.000 1.365 76 Y CB 0.743 39.176 38.460 -0.045 0.000 1.289 76 Y HN 0.002 nan 8.280 nan 0.000 0.548 77 K N 2.439 122.914 120.400 0.126 0.000 2.262 77 K HA 0.446 4.768 4.320 0.003 0.000 0.282 77 K C -1.268 175.365 176.600 0.054 0.000 1.066 77 K CA -0.377 55.945 56.287 0.058 0.000 0.901 77 K CB 0.793 33.310 32.500 0.029 0.000 1.089 77 K HN 0.295 nan 8.250 nan 0.000 0.476 78 V N 1.798 121.726 119.914 0.024 0.000 2.555 78 V HA 0.563 4.685 4.120 0.003 0.000 0.302 78 V C 0.354 176.400 176.094 -0.079 0.000 1.038 78 V CA -0.958 61.324 62.300 -0.030 0.000 0.887 78 V CB 1.984 33.796 31.823 -0.019 0.000 0.991 78 V HN 0.904 nan 8.190 nan 0.000 0.434 79 G N 2.216 110.872 108.800 -0.240 0.000 2.452 79 G HA2 0.667 4.629 3.960 0.003 0.000 0.324 79 G HA3 0.667 4.629 3.960 0.003 0.000 0.324 79 G C -1.461 173.197 174.900 -0.404 0.000 1.214 79 G CA -0.557 44.315 45.100 -0.379 0.000 0.947 79 G HN 0.560 nan 8.290 nan 0.000 0.478 80 V N 2.168 122.081 119.914 -0.002 0.000 2.531 80 V HA 0.333 4.455 4.120 0.003 0.000 0.301 80 V C -1.354 175.027 176.094 0.479 0.000 1.034 80 V CA -0.924 61.458 62.300 0.136 0.000 0.865 80 V CB 1.596 33.473 31.823 0.091 0.000 0.995 80 V HN 0.715 nan 8.190 nan 0.000 0.424 81 Y N 4.772 125.270 120.300 0.331 0.000 2.335 81 Y HA 0.721 5.273 4.550 0.003 0.000 0.339 81 Y C 0.301 176.301 175.900 0.167 0.000 0.987 81 Y CA -0.937 57.338 58.100 0.292 0.000 1.140 81 Y CB 1.535 40.186 38.460 0.319 0.000 1.173 81 Y HN 0.748 nan 8.280 nan 0.000 0.486 82 S N 3.210 118.866 115.700 -0.073 0.000 2.632 82 S HA 0.955 5.427 4.470 0.003 0.000 0.289 82 S C -0.962 173.504 174.600 -0.224 0.000 1.115 82 S CA -0.453 57.662 58.200 -0.141 0.000 0.889 82 S CB 1.688 64.892 63.200 0.008 0.000 1.116 82 S HN 0.993 nan 8.310 nan 0.000 0.486 83 S N -0.131 115.485 115.700 -0.140 0.000 2.552 83 S HA 0.758 5.230 4.470 0.003 0.000 0.272 83 S C -3.227 171.281 174.600 -0.153 0.000 1.150 83 S CA -1.012 57.127 58.200 -0.103 0.000 0.849 83 S CB 1.023 64.225 63.200 0.004 0.000 1.113 83 S HN 0.658 nan 8.310 nan 0.000 0.458 84 P HA 0.398 nan 4.420 nan 0.000 0.323 84 P C -0.844 176.252 177.300 -0.339 0.000 1.309 84 P CA -0.384 62.486 63.100 -0.384 0.000 0.739 84 P CB 0.223 31.515 31.700 -0.679 0.000 1.454 85 H N -1.871 117.043 119.070 -0.259 0.000 2.573 85 H HA 0.376 4.934 4.556 0.003 0.000 0.351 85 H C 0.696 175.963 175.328 -0.102 0.000 1.163 85 H CA -0.861 55.109 56.048 -0.130 0.000 1.205 85 H CB 1.326 31.051 29.762 -0.062 0.000 1.605 85 H HN 0.130 nan 8.280 nan 0.000 0.525 86 L N 0.961 122.284 121.223 0.166 0.000 2.034 86 L HA -0.088 4.254 4.340 0.003 0.000 0.203 86 L C 1.792 178.708 176.870 0.076 0.000 1.074 86 L CA 0.954 55.892 54.840 0.163 0.000 0.748 86 L CB 0.051 42.209 42.059 0.164 0.000 0.905 86 L HN 0.423 nan 8.230 nan 0.000 0.439 87 V N -2.004 117.991 119.914 0.135 0.000 2.948 87 V HA 0.145 4.267 4.120 0.003 0.000 0.234 87 V C 0.640 176.839 176.094 0.176 0.000 1.205 87 V CA 0.065 62.433 62.300 0.113 0.000 1.234 87 V CB 0.192 32.046 31.823 0.052 0.000 1.020 87 V HN 0.202 nan 8.190 nan 0.000 0.491 88 R N -0.898 119.666 120.500 0.106 0.000 2.514 88 R HA 0.352 4.694 4.340 0.003 0.000 0.301 88 R C 0.608 176.728 176.300 -0.301 0.000 0.962 88 R CA -0.574 55.511 56.100 -0.025 0.000 0.882 88 R CB 1.461 31.754 30.300 -0.013 0.000 1.143 88 R HN 0.305 nan 8.270 nan 0.000 0.452 89 Y N 2.538 122.429 120.300 -0.683 0.000 2.193 89 Y HA -0.291 4.260 4.550 0.003 0.000 0.285 89 Y C 2.206 177.870 175.900 -0.394 0.000 1.166 89 Y CA 2.527 60.114 58.100 -0.854 0.000 1.181 89 Y CB -0.010 38.183 38.460 -0.446 0.000 0.976 89 Y HN 0.734 nan 8.280 nan 0.000 0.520 90 T N -2.384 112.011 114.554 -0.265 0.000 2.946 90 T HA -0.193 4.159 4.350 0.003 0.000 0.271 90 T C 1.384 175.994 174.700 -0.150 0.000 1.104 90 T CA 1.474 63.396 62.100 -0.296 0.000 1.114 90 T CB -0.481 68.274 68.868 -0.190 0.000 0.867 90 T HN 0.569 nan 8.240 nan 0.000 0.513 91 E N 1.063 121.181 120.200 -0.136 0.000 2.204 91 E HA -0.072 4.280 4.350 0.003 0.000 0.195 91 E C 2.421 179.007 176.600 -0.023 0.000 0.990 91 E CA 0.636 57.017 56.400 -0.031 0.000 0.821 91 E CB -0.146 29.570 29.700 0.026 0.000 0.750 91 E HN 0.568 nan 8.360 nan 0.000 0.477 92 R N 0.254 120.677 120.500 -0.128 0.000 2.237 92 R HA -0.016 4.326 4.340 0.003 0.000 0.219 92 R C 0.007 176.377 176.300 0.116 0.000 1.080 92 R CA 0.482 56.549 56.100 -0.055 0.000 0.995 92 R CB 0.300 30.481 30.300 -0.198 0.000 0.875 92 R HN -0.043 nan 8.270 nan 0.000 0.462 93 V N 1.691 121.665 119.914 0.100 0.000 2.447 93 V HA 0.309 4.431 4.120 0.003 0.000 0.292 93 V C -0.387 175.810 176.094 0.171 0.000 1.021 93 V CA -0.782 61.611 62.300 0.155 0.000 0.850 93 V CB 1.698 33.512 31.823 -0.015 0.000 1.005 93 V HN 0.125 nan 8.190 nan 0.000 0.426 94 R N 3.069 123.714 120.500 0.241 0.000 2.589 94 R HA 0.857 5.199 4.340 0.003 0.000 0.293 94 R C -1.398 175.035 176.300 0.221 0.000 0.963 94 R CA -0.787 55.420 56.100 0.179 0.000 0.905 94 R CB 2.686 33.061 30.300 0.124 0.000 1.144 94 R HN 0.461 nan 8.270 nan 0.000 0.459 95 V N 3.613 123.614 119.914 0.146 0.000 2.525 95 V HA 0.118 4.240 4.120 0.003 0.000 0.299 95 V C -0.288 175.844 176.094 0.065 0.000 1.034 95 V CA -0.636 61.736 62.300 0.119 0.000 0.863 95 V CB 1.624 33.517 31.823 0.117 0.000 0.999 95 V HN 0.745 nan 8.190 nan 0.000 0.423 96 Q N 3.318 123.144 119.800 0.043 0.000 2.475 96 Q HA -0.229 4.113 4.340 0.003 0.000 0.280 96 Q C 1.278 177.297 176.000 0.030 0.000 1.234 96 Q CA 1.480 57.301 55.803 0.029 0.000 0.873 96 Q CB -1.619 27.133 28.738 0.022 0.000 1.256 96 Q HN 1.846 nan 8.270 nan 0.000 0.475 97 G N -1.197 107.626 108.800 0.037 0.000 2.168 97 G HA2 -0.310 3.652 3.960 0.003 0.000 0.263 97 G HA3 -0.310 3.652 3.960 0.003 0.000 0.263 97 G C 0.011 174.936 174.900 0.043 0.000 0.977 97 G CA 0.784 45.906 45.100 0.036 0.000 0.659 97 G HN 0.327 nan 8.290 nan 0.000 0.533 98 Q N -0.016 119.814 119.800 0.050 0.000 2.377 98 Q HA 0.477 4.819 4.340 0.003 0.000 0.271 98 Q C 0.064 176.104 176.000 0.066 0.000 1.077 98 Q CA -0.663 55.170 55.803 0.050 0.000 0.820 98 Q CB 1.674 30.435 28.738 0.040 0.000 1.347 98 Q HN 0.608 nan 8.270 nan 0.000 0.444 99 E N 1.056 121.295 120.200 0.066 0.000 2.392 99 E HA 0.312 4.664 4.350 0.003 0.000 0.259 99 E C -0.297 176.357 176.600 0.090 0.000 1.108 99 E CA -0.201 56.252 56.400 0.087 0.000 0.916 99 E CB 0.797 30.540 29.700 0.072 0.000 0.989 99 E HN 0.291 nan 8.360 nan 0.000 0.432 100 L N 2.127 123.429 121.223 0.133 0.000 2.352 100 L HA 0.415 4.757 4.340 0.003 0.000 0.269 100 L C -2.147 174.811 176.870 0.146 0.000 1.034 100 L CA -2.383 52.507 54.840 0.084 0.000 0.806 100 L CB 0.706 42.738 42.059 -0.045 0.000 1.244 100 L HN 0.250 nan 8.230 nan 0.000 0.447 101 P HA 0.016 nan 4.420 nan 0.000 0.266 101 P C -0.097 177.304 177.300 0.169 0.000 1.195 101 P CA -0.002 63.154 63.100 0.094 0.000 0.768 101 P CB 0.634 32.364 31.700 0.050 0.000 0.838 102 E N 0.882 121.159 120.200 0.128 0.000 2.118 102 E HA -0.192 4.160 4.350 0.003 0.000 0.195 102 E C 1.812 178.471 176.600 0.098 0.000 0.992 102 E CA 2.023 58.492 56.400 0.115 0.000 0.804 102 E CB -0.546 29.188 29.700 0.056 0.000 0.741 102 E HN 0.511 nan 8.360 nan 0.000 0.458 103 S N -0.081 115.657 115.700 0.064 0.000 2.447 103 S HA 0.018 4.490 4.470 0.003 0.000 0.233 103 S C 2.096 176.693 174.600 -0.006 0.000 1.006 103 S CA 0.668 58.889 58.200 0.035 0.000 0.957 103 S CB -0.073 63.149 63.200 0.036 0.000 0.773 103 S HN 0.282 nan 8.310 nan 0.000 0.507 104 A N 2.104 124.919 122.820 -0.008 0.000 1.897 104 A HA -0.043 4.279 4.320 0.003 0.000 0.215 104 A C 2.139 179.599 177.584 -0.206 0.000 1.181 104 A CA 1.151 53.148 52.037 -0.066 0.000 0.620 104 A CB -0.987 17.960 19.000 -0.089 0.000 0.821 104 A HN 0.667 nan 8.150 nan 0.000 0.443 105 H N 0.206 119.128 119.070 -0.247 0.000 2.321 105 H HA -0.121 4.437 4.556 0.003 0.000 0.300 105 H C 2.612 177.446 175.328 -0.822 0.000 1.087 105 H CA 2.237 57.966 56.048 -0.533 0.000 1.319 105 H CB -0.531 28.992 29.762 -0.398 0.000 1.379 105 H HN 0.692 nan 8.280 nan 0.000 0.501 106 T N -0.881 113.468 114.554 -0.342 0.000 2.867 106 T HA -0.005 4.347 4.350 0.003 0.000 0.268 106 T C 2.312 176.765 174.700 -0.413 0.000 1.057 106 T CA 0.982 62.842 62.100 -0.399 0.000 1.136 106 T CB -0.408 68.478 68.868 0.030 0.000 0.874 106 T HN 0.326 nan 8.240 nan 0.000 0.466 107 A N 2.372 125.021 122.820 -0.285 0.000 1.877 107 A HA -0.029 4.293 4.320 0.003 0.000 0.216 107 A C 2.801 180.044 177.584 -0.567 0.000 1.186 107 A CA 2.374 54.250 52.037 -0.269 0.000 0.620 107 A CB -1.262 17.666 19.000 -0.121 0.000 0.822 107 A HN 0.754 nan 8.150 nan 0.000 0.443 108 S N -0.779 114.479 115.700 -0.736 0.000 2.370 108 S HA -0.170 4.302 4.470 0.003 0.000 0.226 108 S C 1.754 175.880 174.600 -0.791 0.000 1.033 108 S CA 1.631 59.166 58.200 -1.108 0.000 1.011 108 S CB -0.758 62.025 63.200 -0.696 0.000 0.852 108 S HN 0.315 nan 8.310 nan 0.000 0.457 109 F N 2.725 122.230 119.950 -0.741 0.000 2.134 109 F HA 0.205 4.734 4.527 0.003 0.000 0.299 109 F C 2.967 178.320 175.800 -0.745 0.000 1.097 109 F CA -0.040 57.441 58.000 -0.865 0.000 1.264 109 F CB -1.454 36.446 39.000 -1.834 0.000 1.001 109 F HN 0.349 nan 8.300 nan 0.000 0.479 110 A N -0.094 122.456 122.820 -0.450 0.000 1.908 110 A HA -0.172 4.150 4.320 0.003 0.000 0.218 110 A C 2.242 179.761 177.584 -0.109 0.000 1.181 110 A CA 1.647 53.665 52.037 -0.032 0.000 0.627 110 A CB -0.554 18.472 19.000 0.043 0.000 0.818 110 A HN 0.294 nan 8.150 nan 0.000 0.445 111 E N -0.132 119.859 120.200 -0.347 0.000 2.051 111 E HA -0.159 4.193 4.350 0.003 0.000 0.192 111 E C 1.984 178.414 176.600 -0.282 0.000 0.991 111 E CA 1.260 57.429 56.400 -0.385 0.000 0.799 111 E CB -0.406 28.799 29.700 -0.825 0.000 0.748 111 E HN 0.735 nan 8.360 nan 0.000 0.449 112 I N 1.090 121.473 120.570 -0.311 0.000 2.286 112 I HA -0.249 3.923 4.170 0.003 0.000 0.248 112 I C 2.537 178.583 176.117 -0.119 0.000 1.115 112 I CA 1.073 62.216 61.300 -0.262 0.000 1.392 112 I CB -0.146 37.614 38.000 -0.399 0.000 1.065 112 I HN 0.024 nan 8.210 nan 0.000 0.418 113 E N 1.057 121.319 120.200 0.103 0.000 2.077 113 E HA -0.209 4.143 4.350 0.003 0.000 0.193 113 E C 2.243 178.916 176.600 0.123 0.000 0.989 113 E CA 1.955 58.513 56.400 0.262 0.000 0.800 113 E CB -0.110 29.879 29.700 0.482 0.000 0.746 113 E HN 0.544 nan 8.360 nan 0.000 0.452 114 S N -0.139 115.597 115.700 0.059 0.000 2.371 114 S HA 0.021 4.492 4.470 0.003 0.000 0.224 114 S C 2.286 176.889 174.600 0.006 0.000 1.029 114 S CA 0.798 59.018 58.200 0.033 0.000 0.978 114 S CB -0.528 62.682 63.200 0.017 0.000 0.833 114 S HN 0.349 nan 8.310 nan 0.000 0.466 115 A N 3.319 126.122 122.820 -0.028 0.000 1.972 115 A HA -0.097 4.225 4.320 0.003 0.000 0.219 115 A C 2.342 179.905 177.584 -0.034 0.000 1.169 115 A CA 1.422 53.438 52.037 -0.035 0.000 0.635 115 A CB -0.768 18.198 19.000 -0.057 0.000 0.810 115 A HN 0.778 nan 8.150 nan 0.000 0.446 116 R N -0.842 119.632 120.500 -0.043 0.000 2.235 116 R HA 0.209 4.551 4.340 0.003 0.000 0.213 116 R C 1.563 177.866 176.300 0.005 0.000 1.059 116 R CA 1.008 57.087 56.100 -0.035 0.000 0.997 116 R CB -0.926 29.337 30.300 -0.061 0.000 0.884 116 R HN 0.605 nan 8.270 nan 0.000 0.462 117 G N 1.626 110.438 108.800 0.021 0.000 2.665 117 G HA2 -0.370 3.592 3.960 0.003 0.000 0.326 117 G HA3 -0.370 3.592 3.960 0.003 0.000 0.326 117 G C 0.160 175.086 174.900 0.042 0.000 1.231 117 G CA 0.746 45.864 45.100 0.030 0.000 0.992 117 G HN 0.479 nan 8.290 nan 0.000 0.549 118 D N 1.106 121.527 120.400 0.036 0.000 2.363 118 D HA 0.223 4.865 4.640 0.003 0.000 0.214 118 D C 0.972 177.301 176.300 0.047 0.000 1.093 118 D CA 0.044 54.069 54.000 0.042 0.000 0.837 118 D CB 0.282 41.102 40.800 0.033 0.000 0.948 118 D HN 0.402 nan 8.370 nan 0.000 0.507 119 I N 1.179 121.775 120.570 0.042 0.000 2.452 119 I HA -0.018 4.154 4.170 0.003 0.000 0.287 119 I C 0.923 177.085 176.117 0.075 0.000 1.079 119 I CA 0.030 61.359 61.300 0.048 0.000 1.387 119 I CB 1.072 39.086 38.000 0.022 0.000 1.404 119 I HN -0.230 nan 8.210 nan 0.000 0.522 120 S N 6.985 122.761 115.700 0.127 0.000 2.565 120 S HA 0.615 5.087 4.470 0.003 0.000 0.276 120 S C -0.435 174.291 174.600 0.209 0.000 1.326 120 S CA -0.388 57.947 58.200 0.225 0.000 1.045 120 S CB 0.388 63.759 63.200 0.284 0.000 0.918 120 S HN 0.388 nan 8.310 nan 0.000 0.505 121 L N 2.983 124.319 121.223 0.189 0.000 2.409 121 L HA 0.491 4.833 4.340 0.003 0.000 0.262 121 L C 0.479 177.355 176.870 0.009 0.000 0.992 121 L CA -0.986 53.853 54.840 -0.001 0.000 0.817 121 L CB 2.492 44.537 42.059 -0.023 0.000 1.350 121 L HN 0.729 nan 8.230 nan 0.000 0.411 122 T N -2.771 111.695 114.554 -0.148 0.000 2.824 122 T HA 0.132 4.484 4.350 0.003 0.000 0.277 122 T C 0.945 175.759 174.700 0.190 0.000 0.975 122 T CA -0.103 62.002 62.100 0.009 0.000 0.966 122 T CB 0.817 69.664 68.868 -0.035 0.000 1.054 122 T HN 0.561 nan 8.240 nan 0.000 0.533 123 Y N 0.278 120.632 120.300 0.090 0.000 2.097 123 Y HA -0.128 4.424 4.550 0.003 0.000 0.282 123 Y C 2.045 178.072 175.900 0.211 0.000 1.152 123 Y CA 1.723 59.886 58.100 0.106 0.000 1.136 123 Y CB -0.391 38.122 38.460 0.089 0.000 0.975 123 Y HN 0.688 nan 8.280 nan 0.000 0.498 124 F N 1.170 121.325 119.950 0.342 0.000 2.234 124 F HA -0.106 4.423 4.527 0.004 0.000 0.299 124 F C 2.069 177.963 175.800 0.157 0.000 1.087 124 F CA 1.900 60.053 58.000 0.255 0.000 1.340 124 F CB -0.277 38.829 39.000 0.177 0.000 1.031 124 F HN 0.140 nan 8.300 nan 0.000 0.500 125 E N -1.084 119.214 120.200 0.164 0.000 2.072 125 E HA -0.263 4.089 4.350 0.003 0.000 0.191 125 E C 2.027 178.603 176.600 -0.040 0.000 0.985 125 E CA 1.613 58.024 56.400 0.019 0.000 0.801 125 E CB -0.471 29.225 29.700 -0.007 0.000 0.750 125 E HN 0.541 nan 8.360 nan 0.000 0.452 126 Y N 0.705 120.952 120.300 -0.089 0.000 2.128 126 Y HA -0.218 4.334 4.550 0.003 0.000 0.284 126 Y C 2.501 178.357 175.900 -0.073 0.000 1.154 126 Y CA 1.490 59.529 58.100 -0.102 0.000 1.149 126 Y CB -0.371 37.985 38.460 -0.173 0.000 0.976 126 Y HN 0.087 nan 8.280 nan 0.000 0.505 127 G N -1.692 107.170 108.800 0.105 0.000 2.422 127 G HA2 -0.239 3.723 3.960 0.003 0.000 0.218 127 G HA3 -0.239 3.723 3.960 0.003 0.000 0.218 127 G C 1.633 176.423 174.900 -0.182 0.000 1.146 127 G CA 1.506 46.667 45.100 0.103 0.000 0.769 127 G HN 0.357 nan 8.290 nan 0.000 0.547 128 T N 1.331 115.672 114.554 -0.354 0.000 2.737 128 T HA -0.002 4.350 4.350 0.003 0.000 0.265 128 T C 2.432 176.888 174.700 -0.406 0.000 1.038 128 T CA 0.806 62.577 62.100 -0.548 0.000 1.144 128 T CB -0.223 68.416 68.868 -0.382 0.000 0.866 128 T HN 0.146 nan 8.240 nan 0.000 0.434 129 L N 0.981 122.062 121.223 -0.237 0.000 2.079 129 L HA -0.132 4.210 4.340 0.003 0.000 0.210 129 L C 2.889 179.663 176.870 -0.161 0.000 1.081 129 L CA 1.167 55.901 54.840 -0.177 0.000 0.752 129 L CB -0.644 41.298 42.059 -0.194 0.000 0.896 129 L HN 0.300 nan 8.230 nan 0.000 0.433 130 S N -0.215 115.398 115.700 -0.144 0.000 2.356 130 S HA -0.211 4.261 4.470 0.003 0.000 0.223 130 S C 2.165 176.570 174.600 -0.323 0.000 1.032 130 S CA 1.332 59.426 58.200 -0.177 0.000 1.005 130 S CB -0.129 63.009 63.200 -0.102 0.000 0.867 130 S HN 0.433 nan 8.310 nan 0.000 0.449 131 A N 1.613 124.116 122.820 -0.529 0.000 1.883 131 A HA 0.002 4.324 4.320 0.003 0.000 0.217 131 A C 2.269 179.293 177.584 -0.933 0.000 1.186 131 A CA 1.660 53.146 52.037 -0.918 0.000 0.624 131 A CB -0.939 17.316 19.000 -1.241 0.000 0.822 131 A HN 0.594 nan 8.150 nan 0.000 0.444 132 L N -2.831 118.117 121.223 -0.458 0.000 2.046 132 L HA -0.213 4.129 4.340 0.003 0.000 0.208 132 L C 2.553 179.380 176.870 -0.071 0.000 1.077 132 L CA 1.778 56.538 54.840 -0.133 0.000 0.747 132 L CB -0.540 41.483 42.059 -0.060 0.000 0.896 132 L HN 0.755 nan 8.230 nan 0.000 0.432 133 W N 0.740 121.881 121.300 -0.265 0.000 2.381 133 W HA -0.162 4.500 4.660 0.003 0.000 0.301 133 W C 2.288 178.667 176.519 -0.234 0.000 1.205 133 W CA 1.193 58.412 57.345 -0.210 0.000 1.285 133 W CB -0.060 29.273 29.460 -0.212 0.000 1.133 133 W HN -0.055 nan 8.180 nan 0.000 0.521 134 L N -0.662 120.513 121.223 -0.081 0.000 2.083 134 L HA -0.208 4.134 4.340 0.003 0.000 0.209 134 L C 2.414 179.135 176.870 -0.248 0.000 1.083 134 L CA 1.385 56.078 54.840 -0.247 0.000 0.752 134 L CB -0.893 40.935 42.059 -0.385 0.000 0.899 134 L HN 0.013 nan 8.230 nan 0.000 0.433 135 F N -0.052 119.798 119.950 -0.166 0.000 2.146 135 F HA -0.239 4.290 4.527 0.003 0.000 0.298 135 F C 2.664 178.352 175.800 -0.186 0.000 1.096 135 F CA 0.652 58.566 58.000 -0.143 0.000 1.275 135 F CB -0.118 38.823 39.000 -0.099 0.000 1.008 135 F HN -0.061 nan 8.300 nan 0.000 0.480 136 K N 0.441 120.803 120.400 -0.063 0.000 2.032 136 K HA -0.191 4.131 4.320 0.003 0.000 0.209 136 K C 2.053 178.490 176.600 -0.272 0.000 1.048 136 K CA 1.301 57.484 56.287 -0.174 0.000 0.927 136 K CB -0.264 32.093 32.500 -0.238 0.000 0.712 136 K HN 0.069 nan 8.250 nan 0.000 0.441 137 Q N -0.550 118.971 119.800 -0.464 0.000 2.170 137 Q HA -0.082 4.260 4.340 0.003 0.000 0.203 137 Q C 1.933 177.788 176.000 -0.242 0.000 0.976 137 Q CA 1.531 57.054 55.803 -0.467 0.000 0.858 137 Q CB -0.248 28.063 28.738 -0.712 0.000 0.907 137 Q HN 0.416 nan 8.270 nan 0.000 0.433 138 A N 0.495 123.222 122.820 -0.156 0.000 2.206 138 A HA -0.083 4.239 4.320 0.003 0.000 0.211 138 A C 0.427 177.982 177.584 -0.049 0.000 1.158 138 A CA 0.154 52.150 52.037 -0.069 0.000 0.761 138 A CB -0.135 18.867 19.000 0.003 0.000 0.801 138 A HN 0.447 nan 8.150 nan 0.000 0.473 139 Q N -0.729 119.034 119.800 -0.062 0.000 2.443 139 Q HA -0.177 4.165 4.340 0.003 0.000 0.337 139 Q C -0.763 175.226 176.000 -0.019 0.000 1.401 139 Q CA 0.396 56.172 55.803 -0.045 0.000 0.943 139 Q CB -1.873 26.835 28.738 -0.049 0.000 1.177 139 Q HN 0.679 nan 8.270 nan 0.000 0.394 140 L N -0.174 121.043 121.223 -0.011 0.000 2.439 140 L HA 0.223 4.565 4.340 0.003 0.000 0.259 140 L C 1.392 178.273 176.870 0.019 0.000 1.129 140 L CA -0.613 54.226 54.840 -0.002 0.000 0.803 140 L CB 0.425 42.462 42.059 -0.036 0.000 1.161 140 L HN 0.133 nan 8.230 nan 0.000 0.462 141 D N -0.196 120.238 120.400 0.057 0.000 2.262 141 D HA 0.097 4.739 4.640 0.003 0.000 0.212 141 D C -0.011 176.344 176.300 0.091 0.000 0.964 141 D CA 1.104 55.173 54.000 0.114 0.000 0.875 141 D CB 0.777 41.736 40.800 0.265 0.000 0.996 141 D HN 0.125 nan 8.370 nan 0.000 0.497 142 V N 1.090 121.033 119.914 0.049 0.000 2.841 142 V HA 0.389 4.511 4.120 0.003 0.000 0.310 142 V C -0.358 175.702 176.094 -0.057 0.000 1.090 142 V CA -0.832 61.497 62.300 0.048 0.000 0.930 142 V CB 3.055 34.904 31.823 0.044 0.000 1.014 142 V HN -0.266 nan 8.190 nan 0.000 0.425 143 V N 5.245 125.118 119.914 -0.068 0.000 2.540 143 V HA 0.566 4.688 4.120 0.003 0.000 0.302 143 V C -0.610 175.443 176.094 -0.068 0.000 1.035 143 V CA -0.406 61.727 62.300 -0.277 0.000 0.873 143 V CB 2.012 33.603 31.823 -0.386 0.000 0.992 143 V HN 0.721 nan 8.190 nan 0.000 0.428 144 I N 5.979 126.489 120.570 -0.101 0.000 2.382 144 I HA 0.446 4.618 4.170 0.003 0.000 0.286 144 I C -0.688 175.498 176.117 0.115 0.000 1.002 144 I CA -0.259 61.078 61.300 0.062 0.000 1.135 144 I CB 1.410 39.415 38.000 0.009 0.000 1.288 144 I HN 0.308 nan 8.210 nan 0.000 0.448 145 L N 6.351 127.682 121.223 0.180 0.000 2.287 145 L HA 0.448 4.790 4.340 0.003 0.000 0.287 145 L C 0.137 177.130 176.870 0.206 0.000 1.022 145 L CA -0.507 54.497 54.840 0.274 0.000 0.814 145 L CB 1.479 43.706 42.059 0.280 0.000 1.217 145 L HN 0.604 nan 8.230 nan 0.000 0.420 146 E N 3.012 123.307 120.200 0.159 0.000 2.229 146 E HA 0.279 4.631 4.350 0.003 0.000 0.283 146 E C -0.788 175.868 176.600 0.094 0.000 1.030 146 E CA -0.707 55.738 56.400 0.074 0.000 0.836 146 E CB 1.415 31.109 29.700 -0.009 0.000 1.068 146 E HN 0.327 nan 8.360 nan 0.000 0.401 147 V N 4.971 124.944 119.914 0.098 0.000 2.655 147 V HA 0.033 4.155 4.120 0.003 0.000 0.300 147 V C 1.472 177.575 176.094 0.015 0.000 1.044 147 V CA 0.871 63.229 62.300 0.097 0.000 1.095 147 V CB 1.228 33.081 31.823 0.050 0.000 0.952 147 V HN 1.000 nan 8.190 nan 0.000 0.485 148 G N 4.069 112.856 108.800 -0.020 0.000 2.424 148 G HA2 0.012 3.974 3.960 0.003 0.000 0.214 148 G HA3 0.012 3.974 3.960 0.003 0.000 0.214 148 G C 0.272 174.875 174.900 -0.495 0.000 1.202 148 G CA 0.396 45.189 45.100 -0.511 0.000 0.793 148 G HN 0.521 nan 8.290 nan 0.000 0.534 149 L N -0.836 120.107 121.223 -0.466 0.000 2.580 149 L HA 0.534 4.876 4.340 0.003 0.000 0.266 149 L C 0.637 177.317 176.870 -0.317 0.000 0.955 149 L CA 0.360 54.907 54.840 -0.489 0.000 0.886 149 L CB 1.209 42.846 42.059 -0.705 0.000 1.263 149 L HN 0.731 nan 8.230 nan 0.000 0.406 150 G N 3.368 112.053 108.800 -0.192 0.000 2.779 150 G HA2 -0.083 3.879 3.960 0.003 0.000 0.284 150 G HA3 -0.083 3.879 3.960 0.003 0.000 0.284 150 G C 0.516 175.373 174.900 -0.072 0.000 1.326 150 G CA 0.208 45.250 45.100 -0.097 0.000 0.983 150 G HN 1.539 nan 8.290 nan 0.000 0.555 151 G N -1.425 107.332 108.800 -0.072 0.000 4.399 151 G HA2 0.210 4.172 3.960 0.003 0.000 0.159 151 G HA3 0.210 4.172 3.960 0.003 0.000 0.159 151 G C 1.125 176.001 174.900 -0.041 0.000 1.458 151 G CA 1.187 46.258 45.100 -0.048 0.000 0.942 151 G HN 0.975 nan 8.290 nan 0.000 0.306 152 R N 0.431 120.900 120.500 -0.052 0.000 2.113 152 R HA 0.022 4.364 4.340 0.003 0.000 0.244 152 R C 1.726 178.014 176.300 -0.020 0.000 1.142 152 R CA 1.985 58.064 56.100 -0.035 0.000 0.953 152 R CB -0.366 29.914 30.300 -0.034 0.000 0.860 152 R HN 0.405 nan 8.270 nan 0.000 0.438 153 L N 0.061 121.265 121.223 -0.033 0.000 2.728 153 L HA 0.194 4.536 4.340 0.003 0.000 0.238 153 L C 0.021 176.856 176.870 -0.059 0.000 1.143 153 L CA -0.545 54.272 54.840 -0.037 0.000 0.937 153 L CB 0.251 42.288 42.059 -0.036 0.000 1.225 153 L HN 0.148 nan 8.230 nan 0.000 0.507 154 D N 0.277 120.647 120.400 -0.050 0.000 2.382 154 D HA 0.185 4.827 4.640 0.003 0.000 0.245 154 D C 1.298 177.654 176.300 0.093 0.000 1.120 154 D CA 0.503 54.494 54.000 -0.014 0.000 0.890 154 D CB 1.658 42.454 40.800 -0.007 0.000 1.201 154 D HN 0.124 nan 8.370 nan 0.000 0.433 155 A N 2.470 125.415 122.820 0.209 0.000 1.986 155 A HA -0.222 4.100 4.320 0.003 0.000 0.220 155 A C 2.108 179.785 177.584 0.155 0.000 1.171 155 A CA 2.339 54.486 52.037 0.183 0.000 0.640 155 A CB -1.249 17.879 19.000 0.213 0.000 0.811 155 A HN 0.769 nan 8.150 nan 0.000 0.451 156 T N -2.304 112.396 114.554 0.243 0.000 2.929 156 T HA -0.135 4.217 4.350 0.003 0.000 0.271 156 T C 1.413 176.185 174.700 0.119 0.000 1.085 156 T CA 1.509 63.728 62.100 0.200 0.000 1.125 156 T CB -0.528 68.508 68.868 0.280 0.000 0.874 156 T HN 0.393 nan 8.240 nan 0.000 0.494 157 N N 1.420 120.175 118.700 0.092 0.000 2.521 157 N HA 0.098 4.840 4.740 0.003 0.000 0.188 157 N C 1.547 177.080 175.510 0.038 0.000 1.146 157 N CA 0.267 53.350 53.050 0.056 0.000 0.893 157 N CB -0.611 37.898 38.487 0.037 0.000 0.975 157 N HN 0.824 nan 8.380 nan 0.000 0.451 158 I N -3.260 117.332 120.570 0.037 0.000 2.928 158 I HA 0.086 4.258 4.170 0.003 0.000 0.266 158 I C -0.071 176.054 176.117 0.013 0.000 1.234 158 I CA 0.235 61.547 61.300 0.019 0.000 1.483 158 I CB -0.124 37.882 38.000 0.011 0.000 1.097 158 I HN -0.246 nan 8.210 nan 0.000 0.455 159 V N 3.133 123.060 119.914 0.021 0.000 2.567 159 V HA 0.210 4.332 4.120 0.003 0.000 0.289 159 V C -0.495 175.598 176.094 -0.003 0.000 1.049 159 V CA -0.371 61.934 62.300 0.008 0.000 0.969 159 V CB 1.306 33.143 31.823 0.022 0.000 0.995 159 V HN 0.181 nan 8.190 nan 0.000 0.471 160 D N 3.896 124.278 120.400 -0.029 0.000 2.380 160 D HA 0.447 5.089 4.640 0.003 0.000 0.230 160 D C 0.298 176.543 176.300 -0.091 0.000 1.154 160 D CA 0.094 54.068 54.000 -0.044 0.000 0.859 160 D CB 1.630 42.400 40.800 -0.050 0.000 1.045 160 D HN 0.702 nan 8.370 nan 0.000 0.495 161 A N 2.466 125.239 122.820 -0.077 0.000 2.462 161 A HA 0.059 4.381 4.320 0.003 0.000 0.243 161 A C 1.042 178.464 177.584 -0.270 0.000 1.076 161 A CA -0.165 51.781 52.037 -0.151 0.000 0.773 161 A CB 0.532 19.495 19.000 -0.063 0.000 1.010 161 A HN 0.448 nan 8.150 nan 0.000 0.493 162 D N 0.267 120.349 120.400 -0.529 0.000 2.249 162 D HA 0.079 4.721 4.640 0.003 0.000 0.205 162 D C -0.200 175.766 176.300 -0.556 0.000 0.962 162 D CA 1.283 54.835 54.000 -0.746 0.000 0.860 162 D CB 0.380 40.190 40.800 -1.651 0.000 0.955 162 D HN 0.216 nan 8.370 nan 0.000 0.505 163 V N 0.864 120.481 119.914 -0.494 0.000 2.612 163 V HA 0.514 4.636 4.120 0.003 0.000 0.301 163 V C -0.581 175.486 176.094 -0.044 0.000 1.059 163 V CA -0.965 61.201 62.300 -0.223 0.000 0.886 163 V CB 1.858 33.550 31.823 -0.217 0.000 1.007 163 V HN 0.045 nan 8.190 nan 0.000 0.426 164 A N 4.662 127.503 122.820 0.034 0.000 2.312 164 A HA 0.943 5.265 4.320 0.003 0.000 0.326 164 A C -0.819 176.888 177.584 0.204 0.000 1.172 164 A CA -0.542 51.591 52.037 0.160 0.000 0.821 164 A CB 1.547 20.719 19.000 0.285 0.000 1.166 164 A HN 0.764 nan 8.150 nan 0.000 0.493 165 V N 2.119 122.188 119.914 0.258 0.000 2.709 165 V HA 0.496 4.618 4.120 0.003 0.000 0.308 165 V C -0.686 175.565 176.094 0.263 0.000 1.062 165 V CA -0.553 61.896 62.300 0.249 0.000 0.901 165 V CB 1.870 33.812 31.823 0.200 0.000 1.003 165 V HN 0.649 nan 8.190 nan 0.000 0.425 166 V N 3.478 123.560 119.914 0.280 0.000 2.407 166 V HA 0.282 4.404 4.120 0.003 0.000 0.291 166 V C 1.167 177.375 176.094 0.190 0.000 1.018 166 V CA 0.307 62.741 62.300 0.224 0.000 0.842 166 V CB 1.575 33.545 31.823 0.246 0.000 0.996 166 V HN 1.096 nan 8.190 nan 0.000 0.426 167 T N 0.816 115.451 114.554 0.135 0.000 2.851 167 T HA 0.079 4.431 4.350 0.003 0.000 0.262 167 T C 0.711 175.474 174.700 0.104 0.000 1.043 167 T CA 0.864 63.034 62.100 0.117 0.000 1.140 167 T CB 0.137 69.047 68.868 0.070 0.000 0.872 167 T HN 0.929 nan 8.240 nan 0.000 0.446 168 S N -0.229 115.511 115.700 0.067 0.000 2.578 168 S HA 0.631 5.103 4.470 0.003 0.000 0.272 168 S C -1.916 172.655 174.600 -0.049 0.000 1.145 168 S CA -1.216 56.997 58.200 0.022 0.000 0.835 168 S CB 1.440 64.673 63.200 0.056 0.000 1.104 168 S HN 0.185 nan 8.310 nan 0.000 0.458 169 I N 1.606 122.105 120.570 -0.118 0.000 2.478 169 I HA 0.842 5.014 4.170 0.003 0.000 0.287 169 I C 0.236 176.198 176.117 -0.258 0.000 1.042 169 I CA -0.282 60.942 61.300 -0.127 0.000 1.067 169 I CB 0.869 38.835 38.000 -0.055 0.000 1.233 169 I HN 1.195 nan 8.210 nan 0.000 0.431 170 A N 6.499 129.155 122.820 -0.274 0.000 2.529 170 A HA 0.741 5.063 4.320 0.003 0.000 0.296 170 A C -1.564 175.953 177.584 -0.113 0.000 1.205 170 A CA -0.577 51.287 52.037 -0.288 0.000 0.671 170 A CB 1.425 20.035 19.000 -0.649 0.000 1.301 170 A HN 0.434 nan 8.150 nan 0.000 0.450 171 L N 2.311 123.503 121.223 -0.052 0.000 2.325 171 L HA 0.467 4.809 4.340 0.003 0.000 0.284 171 L C -0.835 176.030 176.870 -0.010 0.000 1.089 171 L CA 0.814 55.650 54.840 -0.007 0.000 0.836 171 L CB -0.173 41.899 42.059 0.022 0.000 1.184 171 L HN 0.759 nan 8.230 nan 0.000 0.444 172 D N 2.087 122.475 120.400 -0.020 0.000 2.663 172 D HA 0.227 4.869 4.640 0.003 0.000 0.233 172 D C -0.085 176.184 176.300 -0.053 0.000 1.240 172 D CA -0.213 53.713 54.000 -0.123 0.000 0.774 172 D CB 1.081 41.749 40.800 -0.221 0.000 1.443 172 D HN 0.511 nan 8.370 nan 0.000 0.441 173 H N 0.604 119.732 119.070 0.096 0.000 2.791 173 H HA -0.159 4.398 4.556 0.002 0.000 0.302 173 H C 1.205 176.608 175.328 0.126 0.000 1.198 173 H CA 1.240 57.367 56.048 0.132 0.000 1.145 173 H CB -2.259 27.580 29.762 0.129 0.000 1.385 173 H HN 0.492 nan 8.280 nan 0.000 0.409 174 T N -2.041 112.598 114.554 0.141 0.000 2.929 174 T HA -0.169 4.183 4.350 0.003 0.000 0.271 174 T C 1.700 176.442 174.700 0.070 0.000 1.085 174 T CA 1.336 63.493 62.100 0.095 0.000 1.125 174 T CB 0.024 68.921 68.868 0.049 0.000 0.874 174 T HN 0.492 nan 8.240 nan 0.000 0.494 175 D N 0.170 120.604 120.400 0.058 0.000 2.178 175 D HA -0.147 4.495 4.640 0.003 0.000 0.201 175 D C 1.490 177.686 176.300 -0.173 0.000 0.980 175 D CA 0.943 54.892 54.000 -0.085 0.000 0.842 175 D CB -0.836 39.886 40.800 -0.131 0.000 0.948 175 D HN 0.672 nan 8.370 nan 0.000 0.472 176 W N -0.074 121.252 121.300 0.043 0.000 2.735 176 W HA 0.379 5.041 4.660 0.004 0.000 0.264 176 W C 1.934 178.462 176.519 0.014 0.000 1.233 176 W CA -0.277 57.079 57.345 0.018 0.000 1.408 176 W CB 0.283 29.738 29.460 -0.009 0.000 1.038 176 W HN -0.159 nan 8.180 nan 0.000 0.603 177 L N 0.150 121.530 121.223 0.261 0.000 2.640 177 L HA 0.491 4.833 4.340 0.003 0.000 0.230 177 L C 0.808 177.734 176.870 0.094 0.000 1.123 177 L CA 0.375 55.310 54.840 0.158 0.000 0.900 177 L CB -0.735 41.410 42.059 0.143 0.000 1.146 177 L HN -0.013 nan 8.230 nan 0.000 0.484 178 G N 1.171 110.016 108.800 0.076 0.000 2.662 178 G HA2 -0.135 3.827 3.960 0.003 0.000 0.686 178 G HA3 -0.135 3.827 3.960 0.003 0.000 0.686 178 G C -2.532 172.391 174.900 0.039 0.000 1.271 178 G CA -0.450 44.676 45.100 0.043 0.000 0.816 178 G HN -0.042 nan 8.290 nan 0.000 0.608 179 P HA 0.158 nan 4.420 nan 0.000 0.249 179 P C 0.155 177.469 177.300 0.022 0.000 1.229 179 P CA 1.515 64.628 63.100 0.022 0.000 0.788 179 P CB -0.030 31.679 31.700 0.015 0.000 1.072 180 D N -2.954 117.459 120.400 0.021 0.000 2.610 180 D HA 0.263 4.905 4.640 0.003 0.000 0.271 180 D C 1.018 177.325 176.300 0.012 0.000 1.174 180 D CA -1.031 52.980 54.000 0.017 0.000 0.949 180 D CB 0.768 41.577 40.800 0.015 0.000 1.430 180 D HN -0.370 nan 8.370 nan 0.000 0.467 181 R N -0.409 120.095 120.500 0.006 0.000 2.127 181 R HA -0.112 4.230 4.340 0.003 0.000 0.238 181 R C 1.117 177.417 176.300 -0.001 0.000 1.134 181 R CA 1.356 57.454 56.100 -0.003 0.000 0.975 181 R CB -0.182 30.113 30.300 -0.009 0.000 0.865 181 R HN 0.504 nan 8.270 nan 0.000 0.447 182 E N 0.246 120.449 120.200 0.005 0.000 2.047 182 E HA -0.150 4.202 4.350 0.003 0.000 0.191 182 E C 2.156 178.758 176.600 0.003 0.000 0.987 182 E CA 1.826 58.229 56.400 0.005 0.000 0.799 182 E CB -0.119 29.586 29.700 0.008 0.000 0.752 182 E HN 0.310 nan 8.360 nan 0.000 0.449 183 S N 0.379 116.084 115.700 0.009 0.000 2.356 183 S HA -0.151 4.321 4.470 0.003 0.000 0.223 183 S C 2.138 176.745 174.600 0.012 0.000 1.032 183 S CA 1.019 59.227 58.200 0.013 0.000 1.005 183 S CB -0.604 62.608 63.200 0.021 0.000 0.867 183 S HN 0.197 nan 8.310 nan 0.000 0.449 184 I N 2.438 123.017 120.570 0.016 0.000 2.163 184 I HA -0.093 4.079 4.170 0.003 0.000 0.243 184 I C 2.964 179.077 176.117 -0.008 0.000 1.085 184 I CA 1.267 62.577 61.300 0.017 0.000 1.347 184 I CB -1.160 36.854 38.000 0.023 0.000 1.044 184 I HN 0.500 nan 8.210 nan 0.000 0.408 185 G N 0.767 109.557 108.800 -0.016 0.000 2.446 185 G HA2 -0.306 3.656 3.960 0.003 0.000 0.217 185 G HA3 -0.306 3.656 3.960 0.003 0.000 0.217 185 G C 1.745 176.604 174.900 -0.067 0.000 1.168 185 G CA 0.958 46.038 45.100 -0.032 0.000 0.771 185 G HN 0.323 nan 8.290 nan 0.000 0.551 186 R N 0.436 120.906 120.500 -0.049 0.000 2.083 186 R HA -0.064 4.278 4.340 0.003 0.000 0.237 186 R C 0.919 177.163 176.300 -0.093 0.000 1.137 186 R CA 1.127 57.186 56.100 -0.067 0.000 0.951 186 R CB -0.212 30.070 30.300 -0.031 0.000 0.851 186 R HN 0.236 nan 8.270 nan 0.000 0.434 190 G N 1.454 110.057 108.800 -0.329 0.000 2.498 190 G HA2 -0.066 3.896 3.960 0.003 0.000 0.219 190 G HA3 -0.066 3.896 3.960 0.003 0.000 0.219 190 G C 1.288 176.138 174.900 -0.083 0.000 1.119 190 G CA 1.454 46.460 45.100 -0.158 0.000 0.766 190 G HN 1.164 nan 8.290 nan 0.000 0.552 191 I N -3.276 117.245 120.570 -0.082 0.000 3.428 191 I HA 0.312 4.484 4.170 0.003 0.000 0.286 191 I C 0.183 176.427 176.117 0.212 0.000 1.287 191 I CA -0.677 60.659 61.300 0.059 0.000 1.396 191 I CB -0.231 37.824 38.000 0.092 0.000 1.062 191 I HN -0.247 nan 8.210 nan 0.000 0.471 192 F N 3.107 123.070 119.950 0.021 0.000 2.490 192 F HA 0.463 4.993 4.527 0.005 0.000 0.336 192 F C 0.917 176.718 175.800 0.002 0.000 1.178 192 F CA -0.369 57.641 58.000 0.017 0.000 1.301 192 F CB 0.113 39.128 39.000 0.025 0.000 1.175 192 F HN 0.085 nan 8.300 nan 0.000 0.593 193 R N 0.119 120.724 120.500 0.176 0.000 2.725 193 R HA 0.211 4.553 4.340 0.003 0.000 0.277 193 R C -0.716 175.606 176.300 0.037 0.000 0.987 193 R CA -1.045 55.100 56.100 0.074 0.000 0.901 193 R CB 1.837 32.147 30.300 0.016 0.000 1.207 193 R HN 0.578 nan 8.270 nan 0.000 0.463 194 S N 1.947 117.663 115.700 0.028 0.000 2.563 194 S HA -0.052 4.420 4.470 0.003 0.000 0.294 194 S C 0.346 174.941 174.600 -0.007 0.000 1.279 194 S CA 0.621 58.829 58.200 0.014 0.000 1.069 194 S CB 0.089 63.296 63.200 0.013 0.000 0.828 194 S HN 0.486 nan 8.310 nan 0.000 0.497 195 E N 0.592 120.786 120.200 -0.009 0.000 2.971 195 E HA -0.156 4.196 4.350 0.003 0.000 0.278 195 E C -0.684 175.898 176.600 -0.031 0.000 1.009 195 E CA 1.061 57.451 56.400 -0.016 0.000 0.862 195 E CB -0.878 28.816 29.700 -0.011 0.000 1.436 195 E HN 0.558 nan 8.360 nan 0.000 0.434 196 K N -0.084 120.288 120.400 -0.047 0.000 2.259 196 K HA 0.500 4.822 4.320 0.003 0.000 0.249 196 K C -2.558 173.991 176.600 -0.084 0.000 0.942 196 K CA -2.476 53.768 56.287 -0.070 0.000 0.816 196 K CB 1.249 33.693 32.500 -0.095 0.000 1.155 196 K HN -0.222 nan 8.250 nan 0.000 0.428 197 P HA 0.034 nan 4.420 nan 0.000 0.265 197 P C -1.045 176.166 177.300 -0.147 0.000 1.193 197 P CA 0.041 63.103 63.100 -0.063 0.000 0.765 197 P CB 0.495 32.200 31.700 0.008 0.000 0.823 198 A N 5.035 127.693 122.820 -0.269 0.000 2.431 198 A HA 0.413 4.735 4.320 0.003 0.000 0.318 198 A C -0.383 177.059 177.584 -0.237 0.000 1.330 198 A CA -0.518 51.165 52.037 -0.591 0.000 0.804 198 A CB -0.131 17.951 19.000 -1.530 0.000 1.135 198 A HN 0.336 nan 8.150 nan 0.000 0.483 199 I N 3.287 123.861 120.570 0.007 0.000 2.322 199 I HA 0.175 4.347 4.170 0.003 0.000 0.292 199 I C -0.176 176.131 176.117 0.317 0.000 1.060 199 I CA -0.207 61.224 61.300 0.217 0.000 1.309 199 I CB 0.764 38.873 38.000 0.183 0.000 1.415 199 I HN 0.228 nan 8.210 nan 0.000 0.492 200 V N 6.406 126.556 119.914 0.394 0.000 2.328 200 V HA 0.399 4.521 4.120 0.003 0.000 0.278 200 V C 1.169 177.496 176.094 0.387 0.000 1.021 200 V CA -0.361 62.141 62.300 0.337 0.000 0.838 200 V CB 1.280 33.243 31.823 0.234 0.000 0.999 200 V HN 0.929 nan 8.190 nan 0.000 0.447 201 G N 3.225 112.273 108.800 0.413 0.000 3.042 201 G HA2 0.031 3.993 3.960 0.003 0.000 0.212 201 G HA3 0.031 3.993 3.960 0.003 0.000 0.212 201 G C 0.477 175.492 174.900 0.191 0.000 1.166 201 G CA -0.062 45.301 45.100 0.439 0.000 0.767 201 G HN 0.628 nan 8.290 nan 0.000 0.546 202 E N 2.008 122.282 120.200 0.122 0.000 2.217 202 E HA 0.207 4.559 4.350 0.003 0.000 0.279 202 E C -1.128 175.474 176.600 0.004 0.000 1.068 202 E CA -2.652 53.786 56.400 0.064 0.000 0.882 202 E CB 1.538 31.268 29.700 0.051 0.000 1.039 202 E HN 0.069 nan 8.360 nan 0.000 0.418 203 P HA -0.074 nan 4.420 nan 0.000 0.225 203 P C -0.645 176.626 177.300 -0.048 0.000 1.156 203 P CA 0.815 63.878 63.100 -0.062 0.000 0.787 203 P CB 0.389 32.061 31.700 -0.047 0.000 0.802 204 E N 0.157 120.347 120.200 -0.017 0.000 2.751 204 E HA 0.268 4.620 4.350 0.003 0.000 0.219 204 E C -0.122 176.475 176.600 -0.006 0.000 1.060 204 E CA -0.466 55.927 56.400 -0.013 0.000 0.893 204 E CB 0.296 29.995 29.700 -0.000 0.000 1.300 204 E HN 0.122 nan 8.360 nan 0.000 0.433 205 M N 3.085 122.681 119.600 -0.007 0.000 2.227 205 M HA 0.188 4.670 4.480 0.003 0.000 0.349 205 M C -2.319 173.989 176.300 0.014 0.000 1.443 205 M CA -1.371 53.936 55.300 0.012 0.000 1.110 205 M CB 0.445 33.057 32.600 0.020 0.000 1.773 205 M HN 0.031 nan 8.290 nan 0.000 0.463 206 P HA 0.073 nan 4.420 nan 0.000 0.269 206 P C 0.177 177.491 177.300 0.022 0.000 1.209 206 P CA -0.151 62.957 63.100 0.013 0.000 0.776 206 P CB 0.669 32.374 31.700 0.008 0.000 0.876 207 S N 0.431 116.142 115.700 0.019 0.000 2.419 207 S HA -0.182 4.290 4.470 0.003 0.000 0.233 207 S C 1.623 176.241 174.600 0.030 0.000 1.016 207 S CA 1.722 59.936 58.200 0.024 0.000 0.974 207 S CB -1.687 61.524 63.200 0.018 0.000 0.786 207 S HN 0.621 nan 8.310 nan 0.000 0.492 208 T N 1.116 115.683 114.554 0.021 0.000 2.881 208 T HA 0.083 4.435 4.350 0.003 0.000 0.270 208 T C 1.734 176.446 174.700 0.021 0.000 1.068 208 T CA 1.059 63.168 62.100 0.015 0.000 1.131 208 T CB -0.788 68.080 68.868 0.001 0.000 0.871 208 T HN 0.475 nan 8.240 nan 0.000 0.479 209 I N 1.562 122.155 120.570 0.038 0.000 2.315 209 I HA -0.058 4.114 4.170 0.003 0.000 0.248 209 I C 3.154 179.378 176.117 0.177 0.000 1.117 209 I CA 1.140 62.490 61.300 0.083 0.000 1.404 209 I CB -0.598 37.475 38.000 0.121 0.000 1.071 209 I HN 0.334 nan 8.210 nan 0.000 0.419 210 A N 0.486 123.381 122.820 0.125 0.000 1.969 210 A HA -0.188 4.134 4.320 0.003 0.000 0.218 210 A C 1.905 179.550 177.584 0.103 0.000 1.169 210 A CA 1.592 53.700 52.037 0.118 0.000 0.635 210 A CB -0.433 18.610 19.000 0.071 0.000 0.810 210 A HN 0.314 nan 8.150 nan 0.000 0.445 211 D N 0.013 120.457 120.400 0.074 0.000 2.084 211 D HA -0.123 4.519 4.640 0.003 0.000 0.194 211 D C 2.086 178.429 176.300 0.072 0.000 0.990 211 D CA 1.634 55.669 54.000 0.057 0.000 0.826 211 D CB -0.537 40.284 40.800 0.035 0.000 0.971 211 D HN 0.211 nan 8.370 nan 0.000 0.453 212 V N 1.498 121.456 119.914 0.073 0.000 2.407 212 V HA -0.222 3.900 4.120 0.003 0.000 0.248 212 V C 2.532 178.740 176.094 0.190 0.000 1.055 212 V CA 1.717 64.061 62.300 0.074 0.000 1.049 212 V CB -0.815 30.984 31.823 -0.041 0.000 0.662 212 V HN 0.179 nan 8.190 nan 0.000 0.455 213 A N -0.726 122.278 122.820 0.306 0.000 1.902 213 A HA -0.317 4.005 4.320 0.003 0.000 0.217 213 A C 2.257 179.930 177.584 0.149 0.000 1.181 213 A CA 2.202 54.428 52.037 0.316 0.000 0.623 213 A CB -0.497 18.641 19.000 0.231 0.000 0.818 213 A HN 0.606 nan 8.150 nan 0.000 0.443 214 Q N -0.467 119.399 119.800 0.110 0.000 2.083 214 Q HA -0.181 4.161 4.340 0.003 0.000 0.198 214 Q C 1.887 177.925 176.000 0.063 0.000 0.969 214 Q CA 1.554 57.399 55.803 0.069 0.000 0.838 214 Q CB -0.137 28.633 28.738 0.053 0.000 0.900 214 Q HN 0.771 nan 8.270 nan 0.000 0.436 215 E N 0.037 120.277 120.200 0.068 0.000 2.118 215 E HA -0.182 4.170 4.350 0.003 0.000 0.195 215 E C 1.811 178.445 176.600 0.058 0.000 0.992 215 E CA 1.069 57.501 56.400 0.054 0.000 0.804 215 E CB 0.145 29.873 29.700 0.047 0.000 0.741 215 E HN 0.218 nan 8.360 nan 0.000 0.458 216 K N -1.015 119.435 120.400 0.083 0.000 2.356 216 K HA 0.064 4.386 4.320 0.003 0.000 0.195 216 K C 1.163 177.801 176.600 0.064 0.000 1.037 216 K CA 0.759 57.095 56.287 0.082 0.000 1.014 216 K CB 0.984 33.561 32.500 0.128 0.000 0.815 216 K HN 0.262 nan 8.250 nan 0.000 0.507 217 G N 1.778 110.614 108.800 0.060 0.000 2.137 217 G HA2 -0.280 3.682 3.960 0.003 0.000 0.237 217 G HA3 -0.280 3.682 3.960 0.003 0.000 0.237 217 G C 0.261 175.176 174.900 0.025 0.000 1.002 217 G CA 0.260 45.382 45.100 0.037 0.000 0.702 217 G HN 0.496 nan 8.290 nan 0.000 0.515 218 A N -0.437 122.403 122.820 0.034 0.000 2.366 218 A HA 0.693 5.015 4.320 0.003 0.000 0.249 218 A C 0.773 178.317 177.584 -0.067 0.000 1.084 218 A CA -0.030 51.989 52.037 -0.030 0.000 0.794 218 A CB 0.354 19.315 19.000 -0.065 0.000 1.034 218 A HN 0.956 nan 8.150 nan 0.000 0.491 219 L N 2.267 123.430 121.223 -0.099 0.000 2.352 219 L HA 0.209 4.551 4.340 0.003 0.000 0.272 219 L C -0.317 176.492 176.870 -0.102 0.000 1.109 219 L CA -0.613 54.188 54.840 -0.066 0.000 0.952 219 L CB 0.007 42.048 42.059 -0.029 0.000 1.314 219 L HN 0.568 nan 8.230 nan 0.000 0.427 220 L N 3.807 124.973 121.223 -0.095 0.000 2.462 220 L HA 0.110 4.452 4.340 0.003 0.000 0.272 220 L C -0.120 176.753 176.870 0.005 0.000 1.166 220 L CA 0.816 55.603 54.840 -0.088 0.000 0.880 220 L CB 0.358 42.398 42.059 -0.032 0.000 1.142 220 L HN 0.557 nan 8.230 nan 0.000 0.473 221 Q N 6.211 126.052 119.800 0.068 0.000 2.414 221 Q HA 0.395 4.737 4.340 0.003 0.000 0.256 221 Q C -1.008 175.183 176.000 0.317 0.000 0.974 221 Q CA -0.519 55.407 55.803 0.204 0.000 0.723 221 Q CB 1.694 30.594 28.738 0.270 0.000 1.281 221 Q HN 0.647 nan 8.270 nan 0.000 0.470 222 R N 1.000 121.529 120.500 0.047 0.000 2.778 222 R HA 0.579 4.921 4.340 0.003 0.000 0.277 222 R C -0.574 175.206 176.300 -0.868 0.000 0.977 222 R CA -1.005 54.969 56.100 -0.209 0.000 0.950 222 R CB 1.897 32.132 30.300 -0.109 0.000 1.165 222 R HN 0.409 nan 8.270 nan 0.000 0.474 223 R N 0.539 120.293 120.500 -1.243 0.000 2.522 223 R HA 0.125 4.467 4.340 0.003 0.000 0.284 223 R C 0.529 176.438 176.300 -0.651 0.000 1.032 223 R CA 1.863 57.096 56.100 -1.444 0.000 1.049 223 R CB 0.017 29.678 30.300 -1.064 0.000 0.956 223 R HN 1.007 nan 8.270 nan 0.000 0.422 224 G N 1.902 110.397 108.800 -0.508 0.000 2.241 224 G HA2 -0.284 3.678 3.960 0.003 0.000 0.244 224 G HA3 -0.284 3.678 3.960 0.003 0.000 0.244 224 G C 0.191 174.955 174.900 -0.226 0.000 0.998 224 G CA 0.189 45.113 45.100 -0.292 0.000 0.621 224 G HN 0.493 nan 8.290 nan 0.000 0.519 225 V N -0.446 119.312 119.914 -0.259 0.000 3.938 225 V HA 0.325 4.447 4.120 0.003 0.000 0.193 225 V C 2.033 178.055 176.094 -0.120 0.000 1.148 225 V CA 1.470 63.675 62.300 -0.158 0.000 1.354 225 V CB -0.350 31.401 31.823 -0.120 0.000 1.627 225 V HN 0.113 nan 8.190 nan 0.000 0.512 226 E N 0.555 120.697 120.200 -0.096 0.000 2.208 226 E HA -0.029 4.323 4.350 0.003 0.000 0.193 226 E C 0.268 176.940 176.600 0.121 0.000 0.988 226 E CA 0.875 57.291 56.400 0.027 0.000 0.828 226 E CB 0.120 29.898 29.700 0.130 0.000 0.763 226 E HN 0.698 nan 8.360 nan 0.000 0.478 227 W N -1.474 119.785 121.300 -0.068 0.000 3.075 227 W HA 0.691 5.353 4.660 0.003 0.000 0.334 227 W C -0.918 175.507 176.519 -0.156 0.000 1.243 227 W CA -0.834 56.415 57.345 -0.160 0.000 1.170 227 W CB 0.773 30.191 29.460 -0.069 0.000 1.452 227 W HN -0.309 nan 8.180 nan 0.000 0.572 228 N N 0.167 118.899 118.700 0.054 0.000 3.116 228 N HA 0.524 5.266 4.740 0.003 0.000 0.244 228 N C -1.955 173.653 175.510 0.164 0.000 1.485 228 N CA -0.381 52.693 53.050 0.040 0.000 0.884 228 N CB 2.407 40.823 38.487 -0.119 0.000 1.415 228 N HN 0.593 nan 8.380 nan 0.000 0.524 229 Y N -1.720 118.671 120.300 0.150 0.000 2.625 229 Y HA 0.774 5.325 4.550 0.003 0.000 0.338 229 Y C -1.042 174.975 175.900 0.195 0.000 1.123 229 Y CA -0.938 57.332 58.100 0.283 0.000 1.046 229 Y CB 1.014 39.832 38.460 0.597 0.000 1.299 229 Y HN 0.464 nan 8.280 nan 0.000 0.464 230 S N 0.845 116.760 115.700 0.359 0.000 2.569 230 S HA 0.899 5.371 4.470 0.003 0.000 0.280 230 S C -1.722 173.079 174.600 0.335 0.000 1.111 230 S CA -0.725 57.583 58.200 0.179 0.000 0.887 230 S CB 1.761 65.017 63.200 0.094 0.000 1.095 230 S HN 0.834 nan 8.310 nan 0.000 0.476 231 V N 0.737 120.778 119.914 0.211 0.000 3.001 231 V HA 0.837 4.959 4.120 0.003 0.000 0.314 231 V C 0.062 176.206 176.094 0.082 0.000 1.099 231 V CA -0.492 61.930 62.300 0.203 0.000 0.989 231 V CB 2.198 34.124 31.823 0.172 0.000 1.040 231 V HN 1.086 nan 8.190 nan 0.000 0.434 232 T N -0.452 114.116 114.554 0.024 0.000 2.864 232 T HA 0.297 4.649 4.350 0.003 0.000 0.289 232 T C 0.183 174.856 174.700 -0.045 0.000 1.082 232 T CA -0.358 61.705 62.100 -0.062 0.000 1.009 232 T CB 1.726 70.430 68.868 -0.274 0.000 1.234 232 T HN 0.757 nan 8.240 nan 0.000 0.526 233 D N 0.227 120.635 120.400 0.014 0.000 2.310 233 D HA -0.050 4.592 4.640 0.003 0.000 0.212 233 D C 1.529 177.898 176.300 0.114 0.000 0.965 233 D CA 1.075 55.120 54.000 0.075 0.000 0.879 233 D CB 0.113 40.987 40.800 0.123 0.000 0.921 233 D HN 0.648 nan 8.370 nan 0.000 0.510 234 H N -1.750 117.366 119.070 0.076 0.000 3.241 234 H HA 0.206 4.764 4.556 0.004 0.000 0.260 234 H C -0.360 175.035 175.328 0.111 0.000 1.084 234 H CA -0.020 56.075 56.048 0.079 0.000 1.203 234 H CB 0.784 30.581 29.762 0.058 0.000 1.524 234 H HN 0.111 nan 8.280 nan 0.000 0.521 235 D N -0.186 120.114 120.400 -0.167 0.000 3.010 235 D HA 0.189 4.831 4.640 0.003 0.000 0.353 235 D C -0.871 175.539 176.300 0.184 0.000 1.415 235 D CA -0.654 53.377 54.000 0.051 0.000 0.864 235 D CB 0.759 41.566 40.800 0.012 0.000 1.445 235 D HN 0.259 nan 8.370 nan 0.000 0.516 236 W N -0.739 120.540 121.300 -0.035 0.000 3.025 236 W HA 0.840 5.502 4.660 0.003 0.000 0.343 236 W C -1.966 174.598 176.519 0.076 0.000 1.246 236 W CA -1.206 56.159 57.345 0.034 0.000 1.178 236 W CB 0.852 30.362 29.460 0.083 0.000 1.463 236 W HN 0.835 nan 8.180 nan 0.000 0.578 237 A N 1.392 124.374 122.820 0.270 0.000 2.454 237 A HA 0.889 5.211 4.320 0.003 0.000 0.302 237 A C -2.451 175.318 177.584 0.308 0.000 1.079 237 A CA -0.714 51.379 52.037 0.094 0.000 0.731 237 A CB 2.433 21.486 19.000 0.088 0.000 1.299 237 A HN 0.795 nan 8.150 nan 0.000 0.413 238 F N 1.317 121.275 119.950 0.014 0.000 2.576 238 F HA 0.709 5.238 4.527 0.003 0.000 0.313 238 F C -0.030 175.838 175.800 0.114 0.000 1.078 238 F CA 0.062 58.154 58.000 0.154 0.000 0.921 238 F CB 2.266 41.276 39.000 0.018 0.000 1.232 238 F HN 0.817 nan 8.300 nan 0.000 0.459 239 S N 3.595 118.917 115.700 -0.630 0.000 2.540 239 S HA 0.828 5.300 4.470 0.003 0.000 0.275 239 S C -1.744 172.542 174.600 -0.524 0.000 1.123 239 S CA -0.545 57.428 58.200 -0.378 0.000 0.907 239 S CB 2.396 65.510 63.200 -0.143 0.000 1.081 239 S HN 0.817 nan 8.310 nan 0.000 0.476 240 D N 1.147 121.450 120.400 -0.162 0.000 2.921 240 D HA 0.589 5.231 4.640 0.003 0.000 0.329 240 D C 1.011 177.256 176.300 -0.091 0.000 1.293 240 D CA -0.243 53.725 54.000 -0.053 0.000 0.964 240 D CB 0.573 41.452 40.800 0.132 0.000 1.435 240 D HN 0.689 nan 8.370 nan 0.000 0.548 241 A N -0.976 121.712 122.820 -0.221 0.000 2.070 241 A HA -0.148 4.174 4.320 0.003 0.000 0.220 241 A C 1.369 178.799 177.584 -0.256 0.000 1.159 241 A CA 1.228 53.098 52.037 -0.278 0.000 0.656 241 A CB -0.989 17.802 19.000 -0.348 0.000 0.800 241 A HN 0.584 nan 8.150 nan 0.000 0.453 242 H N -1.018 118.098 119.070 0.076 0.000 2.539 242 H HA 0.371 4.929 4.556 0.003 0.000 0.269 242 H C 1.206 176.568 175.328 0.057 0.000 0.980 242 H CA 0.730 56.815 56.048 0.061 0.000 1.152 242 H CB -0.042 29.757 29.762 0.061 0.000 1.407 242 H HN 0.599 nan 8.280 nan 0.000 0.564 243 G N 0.557 109.424 108.800 0.112 0.000 2.302 243 G HA2 0.039 4.001 3.960 0.003 0.000 0.276 243 G HA3 0.039 4.001 3.960 0.003 0.000 0.276 243 G C -0.816 174.138 174.900 0.091 0.000 1.316 243 G CA -0.391 44.762 45.100 0.088 0.000 0.988 243 G HN 0.410 nan 8.290 nan 0.000 0.479 244 T N -1.834 112.768 114.554 0.079 0.000 2.906 244 T HA 0.790 5.142 4.350 0.003 0.000 0.295 244 T C -0.723 174.023 174.700 0.077 0.000 1.075 244 T CA -0.781 61.369 62.100 0.084 0.000 1.005 244 T CB 1.970 70.862 68.868 0.039 0.000 1.136 244 T HN 0.965 nan 8.240 nan 0.000 0.498 245 L N 1.946 123.217 121.223 0.080 0.000 2.381 245 L HA 0.584 4.926 4.340 0.003 0.000 0.274 245 L C -0.207 176.625 176.870 -0.064 0.000 0.988 245 L CA -0.949 53.883 54.840 -0.012 0.000 0.824 245 L CB 1.996 44.013 42.059 -0.070 0.000 1.263 245 L HN 0.711 nan 8.230 nan 0.000 0.410 246 E N 2.562 122.718 120.200 -0.074 0.000 2.232 246 E HA 0.324 4.676 4.350 0.003 0.000 0.264 246 E C -0.393 176.141 176.600 -0.110 0.000 0.973 246 E CA -0.833 55.524 56.400 -0.071 0.000 0.849 246 E CB 1.082 30.770 29.700 -0.020 0.000 1.198 246 E HN 0.513 nan 8.360 nan 0.000 0.407 247 N N 0.498 119.149 118.700 -0.081 0.000 2.716 247 N HA -0.212 4.530 4.740 0.003 0.000 0.250 247 N C -0.323 175.109 175.510 -0.130 0.000 1.033 247 N CA 0.541 53.559 53.050 -0.053 0.000 0.727 247 N CB -1.566 36.926 38.487 0.009 0.000 0.950 247 N HN 0.424 nan 8.380 nan 0.000 0.541 248 L N 0.396 121.420 121.223 -0.331 0.000 2.452 248 L HA 0.210 4.552 4.340 0.003 0.000 0.267 248 L C -1.540 175.223 176.870 -0.178 0.000 1.188 248 L CA -1.382 53.159 54.840 -0.499 0.000 0.821 248 L CB 0.084 41.321 42.059 -1.371 0.000 1.102 248 L HN -0.138 nan 8.230 nan 0.000 0.470 249 P HA 0.042 nan 4.420 nan 0.000 0.267 249 P C -0.469 177.066 177.300 0.392 0.000 1.205 249 P CA -0.106 63.091 63.100 0.161 0.000 0.765 249 P CB 0.341 32.109 31.700 0.114 0.000 0.828 250 L N 6.020 127.425 121.223 0.304 0.000 2.559 250 L HA 0.081 4.423 4.340 0.003 0.000 0.274 250 L C -1.499 175.455 176.870 0.140 0.000 1.205 250 L CA -1.294 53.686 54.840 0.234 0.000 0.907 250 L CB -0.159 41.979 42.059 0.131 0.000 1.153 250 L HN 0.265 nan 8.230 nan 0.000 0.490 251 P HA 0.088 nan 4.420 nan 0.000 0.274 251 P C 0.133 177.434 177.300 0.002 0.000 1.231 251 P CA -0.309 62.791 63.100 0.001 0.000 0.790 251 P CB 0.888 32.502 31.700 -0.143 0.000 0.951 252 L N 0.778 122.013 121.223 0.020 0.000 2.628 252 L HA 0.164 4.506 4.340 0.003 0.000 0.229 252 L C 0.977 177.868 176.870 0.036 0.000 1.137 252 L CA -0.163 54.700 54.840 0.038 0.000 0.909 252 L CB -0.068 42.014 42.059 0.038 0.000 1.137 252 L HN 0.211 nan 8.230 nan 0.000 0.470 253 V N -4.653 115.260 119.914 -0.001 0.000 3.113 253 V HA 0.664 4.786 4.120 0.003 0.000 0.316 253 V C -2.662 173.400 176.094 -0.054 0.000 1.125 253 V CA -2.744 59.548 62.300 -0.014 0.000 1.026 253 V CB 1.361 33.160 31.823 -0.041 0.000 1.080 253 V HN -0.153 nan 8.190 nan 0.000 0.444 254 P HA 0.095 nan 4.420 nan 0.000 0.262 254 P C 0.379 177.550 177.300 -0.215 0.000 1.182 254 P CA 0.461 63.484 63.100 -0.127 0.000 0.761 254 P CB 0.619 32.089 31.700 -0.385 0.000 0.795 255 Q N 7.139 126.813 119.800 -0.211 0.000 2.096 255 Q HA -0.199 4.143 4.340 0.003 0.000 0.208 255 Q C -0.840 174.848 176.000 -0.520 0.000 0.993 255 Q CA 2.828 58.383 55.803 -0.415 0.000 0.862 255 Q CB -1.923 26.641 28.738 -0.290 0.000 0.915 255 Q HN 0.391 nan 8.270 nan 0.000 0.416 256 P HA -0.086 nan 4.420 nan 0.000 0.216 256 P C 0.360 177.567 177.300 -0.156 0.000 1.150 256 P CA 1.468 64.479 63.100 -0.148 0.000 0.837 256 P CB -0.156 31.540 31.700 -0.006 0.000 0.786 257 N N -0.355 118.231 118.700 -0.189 0.000 2.270 257 N HA -0.044 4.698 4.740 0.003 0.000 0.181 257 N C 1.728 177.131 175.510 -0.177 0.000 1.016 257 N CA 1.314 54.282 53.050 -0.138 0.000 0.870 257 N CB -1.016 37.392 38.487 -0.133 0.000 0.979 257 N HN 0.076 nan 8.380 nan 0.000 0.431 258 A N 1.011 123.663 122.820 -0.280 0.000 1.930 258 A HA 0.092 4.414 4.320 0.003 0.000 0.217 258 A C 2.336 179.792 177.584 -0.213 0.000 1.175 258 A CA 1.752 53.638 52.037 -0.251 0.000 0.627 258 A CB -0.706 18.074 19.000 -0.366 0.000 0.815 258 A HN 0.300 nan 8.150 nan 0.000 0.443 259 A N -1.087 121.498 122.820 -0.392 0.000 1.898 259 A HA -0.036 4.286 4.320 0.003 0.000 0.216 259 A C 2.292 179.783 177.584 -0.156 0.000 1.181 259 A CA 2.156 54.121 52.037 -0.120 0.000 0.620 259 A CB -1.183 17.626 19.000 -0.319 0.000 0.819 259 A HN 0.407 nan 8.150 nan 0.000 0.442 260 T N 0.415 114.920 114.554 -0.082 0.000 2.708 260 T HA -0.052 4.300 4.350 0.003 0.000 0.266 260 T C 2.244 176.806 174.700 -0.230 0.000 1.037 260 T CA 1.661 63.699 62.100 -0.104 0.000 1.146 260 T CB -0.477 68.466 68.868 0.125 0.000 0.865 260 T HN 0.591 nan 8.240 nan 0.000 0.435 261 A N 1.397 124.104 122.820 -0.189 0.000 1.883 261 A HA -0.054 4.268 4.320 0.003 0.000 0.217 261 A C 2.248 179.651 177.584 -0.302 0.000 1.186 261 A CA 1.457 53.361 52.037 -0.222 0.000 0.624 261 A CB -0.882 18.003 19.000 -0.193 0.000 0.822 261 A HN 0.408 nan 8.150 nan 0.000 0.444 262 L N -0.226 120.784 121.223 -0.356 0.000 2.046 262 L HA -0.065 4.277 4.340 0.003 0.000 0.208 262 L C 2.640 179.112 176.870 -0.664 0.000 1.077 262 L CA 2.206 56.725 54.840 -0.534 0.000 0.747 262 L CB -0.935 40.706 42.059 -0.697 0.000 0.896 262 L HN 0.355 nan 8.230 nan 0.000 0.432 263 A N -0.454 121.929 122.820 -0.727 0.000 1.877 263 A HA -0.102 4.220 4.320 0.003 0.000 0.216 263 A C 2.460 179.860 177.584 -0.307 0.000 1.186 263 A CA 1.923 53.598 52.037 -0.604 0.000 0.620 263 A CB -1.206 16.874 19.000 -1.534 0.000 0.822 263 A HN 0.574 nan 8.150 nan 0.000 0.443 264 A N -0.732 121.955 122.820 -0.223 0.000 1.902 264 A HA -0.017 4.305 4.320 0.003 0.000 0.217 264 A C 2.148 179.822 177.584 0.151 0.000 1.181 264 A CA 1.686 53.748 52.037 0.043 0.000 0.623 264 A CB -0.593 18.478 19.000 0.118 0.000 0.818 264 A HN 0.610 nan 8.150 nan 0.000 0.443 265 L N -0.326 120.865 121.223 -0.053 0.000 2.046 265 L HA -0.105 4.237 4.340 0.003 0.000 0.208 265 L C 2.485 179.336 176.870 -0.031 0.000 1.077 265 L CA 1.896 56.704 54.840 -0.053 0.000 0.747 265 L CB -0.404 41.530 42.059 -0.209 0.000 0.896 265 L HN 0.326 nan 8.230 nan 0.000 0.432 266 R N -0.926 119.531 120.500 -0.071 0.000 2.115 266 R HA -0.015 4.327 4.340 0.003 0.000 0.230 266 R C 2.132 178.473 176.300 0.068 0.000 1.111 266 R CA 1.004 57.104 56.100 -0.001 0.000 0.976 266 R CB -0.440 29.898 30.300 0.065 0.000 0.870 266 R HN 0.483 nan 8.270 nan 0.000 0.445 267 A N 0.641 123.522 122.820 0.103 0.000 2.119 267 A HA -0.095 4.227 4.320 0.003 0.000 0.216 267 A C 2.070 179.709 177.584 0.090 0.000 1.152 267 A CA 1.278 53.403 52.037 0.146 0.000 0.708 267 A CB -0.282 18.799 19.000 0.135 0.000 0.805 267 A HN 0.378 nan 8.150 nan 0.000 0.460 268 S N -1.301 114.443 115.700 0.073 0.000 2.423 268 S HA 0.237 4.709 4.470 0.003 0.000 0.231 268 S C 1.697 176.230 174.600 -0.112 0.000 1.014 268 S CA 1.453 59.663 58.200 0.016 0.000 0.965 268 S CB -0.561 62.596 63.200 -0.071 0.000 0.785 268 S HN 1.878 nan 8.310 nan 0.000 0.495 269 G N 0.738 109.464 108.800 -0.124 0.000 2.179 269 G HA2 -0.235 3.727 3.960 0.003 0.000 0.260 269 G HA3 -0.235 3.727 3.960 0.003 0.000 0.260 269 G C 0.051 174.839 174.900 -0.188 0.000 0.977 269 G CA 0.342 45.357 45.100 -0.141 0.000 0.641 269 G HN 0.568 nan 8.290 nan 0.000 0.533 270 L N 0.598 121.644 121.223 -0.296 0.000 2.467 270 L HA 0.288 4.630 4.340 0.003 0.000 0.270 270 L C 0.847 177.660 176.870 -0.094 0.000 1.205 270 L CA 0.018 54.681 54.840 -0.296 0.000 0.828 270 L CB 0.380 42.117 42.059 -0.535 0.000 1.101 270 L HN 0.219 nan 8.230 nan 0.000 0.479 271 E N 1.832 122.069 120.200 0.061 0.000 2.052 271 E HA 0.309 4.661 4.350 0.003 0.000 0.283 271 E C -1.185 175.488 176.600 0.122 0.000 1.071 271 E CA -0.234 56.204 56.400 0.065 0.000 0.851 271 E CB 1.143 30.871 29.700 0.046 0.000 1.066 271 E HN 0.190 nan 8.360 nan 0.000 0.396 272 V N 3.129 123.067 119.914 0.039 0.000 2.569 272 V HA 0.133 4.255 4.120 0.003 0.000 0.301 272 V C 0.141 176.226 176.094 -0.016 0.000 1.044 272 V CA -0.874 61.446 62.300 0.034 0.000 0.874 272 V CB 1.902 33.722 31.823 -0.004 0.000 1.002 272 V HN 0.735 nan 8.190 nan 0.000 0.424 273 S N 2.541 118.230 115.700 -0.019 0.000 2.600 273 S HA 0.195 4.667 4.470 0.003 0.000 0.265 273 S C 1.079 175.652 174.600 -0.044 0.000 1.325 273 S CA 0.357 58.537 58.200 -0.032 0.000 1.002 273 S CB 1.211 64.391 63.200 -0.032 0.000 0.921 273 S HN 0.884 nan 8.310 nan 0.000 0.554 274 E N 1.133 121.306 120.200 -0.046 0.000 2.110 274 E HA -0.219 4.133 4.350 0.003 0.000 0.193 274 E C 1.395 177.959 176.600 -0.060 0.000 0.988 274 E CA 1.199 57.564 56.400 -0.059 0.000 0.804 274 E CB -0.197 29.473 29.700 -0.050 0.000 0.745 274 E HN 0.692 nan 8.360 nan 0.000 0.458 275 N N 0.344 119.016 118.700 -0.046 0.000 2.244 275 N HA -0.116 4.626 4.740 0.003 0.000 0.183 275 N C 1.580 177.066 175.510 -0.041 0.000 1.016 275 N CA 1.201 54.226 53.050 -0.041 0.000 0.866 275 N CB -0.267 38.200 38.487 -0.033 0.000 0.980 275 N HN 0.252 nan 8.380 nan 0.000 0.430 276 A N 0.892 123.688 122.820 -0.040 0.000 1.930 276 A HA -0.010 4.312 4.320 0.003 0.000 0.217 276 A C 2.313 179.867 177.584 -0.049 0.000 1.175 276 A CA 0.667 52.683 52.037 -0.035 0.000 0.627 276 A CB -0.463 18.524 19.000 -0.022 0.000 0.815 276 A HN 0.183 nan 8.150 nan 0.000 0.443 277 I N -0.840 119.689 120.570 -0.069 0.000 2.202 277 I HA -0.267 3.905 4.170 0.003 0.000 0.242 277 I C 2.803 178.869 176.117 -0.085 0.000 1.091 277 I CA 1.354 62.596 61.300 -0.097 0.000 1.368 277 I CB -0.322 37.597 38.000 -0.135 0.000 1.058 277 I HN 0.290 nan 8.210 nan 0.000 0.410 278 R N 0.557 121.009 120.500 -0.080 0.000 2.080 278 R HA -0.182 4.160 4.340 0.003 0.000 0.236 278 R C 2.003 178.285 176.300 -0.031 0.000 1.137 278 R CA 1.769 57.831 56.100 -0.064 0.000 0.943 278 R CB -0.470 29.794 30.300 -0.061 0.000 0.846 278 R HN 0.331 nan 8.270 nan 0.000 0.431 279 D N -0.277 120.105 120.400 -0.029 0.000 2.123 279 D HA -0.105 4.537 4.640 0.003 0.000 0.196 279 D C 1.919 178.211 176.300 -0.014 0.000 0.992 279 D CA 1.578 55.567 54.000 -0.017 0.000 0.833 279 D CB -0.548 40.241 40.800 -0.018 0.000 0.954 279 D HN 0.392 nan 8.370 nan 0.000 0.455 280 G N 0.743 109.528 108.800 -0.025 0.000 2.421 280 G HA2 -0.208 3.754 3.960 0.003 0.000 0.216 280 G HA3 -0.208 3.754 3.960 0.003 0.000 0.216 280 G C 1.824 176.716 174.900 -0.013 0.000 1.171 280 G CA 0.416 45.500 45.100 -0.027 0.000 0.775 280 G HN 0.278 nan 8.290 nan 0.000 0.543 281 I N 1.371 121.941 120.570 0.000 0.000 2.252 281 I HA -0.112 4.060 4.170 0.003 0.000 0.245 281 I C 3.224 179.375 176.117 0.057 0.000 1.102 281 I CA 0.898 62.227 61.300 0.049 0.000 1.385 281 I CB -0.161 37.910 38.000 0.119 0.000 1.064 281 I HN 0.231 nan 8.210 nan 0.000 0.414 282 A N 0.424 123.269 122.820 0.042 0.000 2.015 282 A HA -0.164 4.158 4.320 0.003 0.000 0.219 282 A C 2.325 179.926 177.584 0.029 0.000 1.163 282 A CA 1.970 54.033 52.037 0.043 0.000 0.646 282 A CB -0.506 18.512 19.000 0.030 0.000 0.806 282 A HN 0.526 nan 8.150 nan 0.000 0.448 283 S N -1.360 114.350 115.700 0.017 0.000 2.539 283 S HA 0.567 5.039 4.470 0.003 0.000 0.221 283 S C 0.752 175.357 174.600 0.009 0.000 0.987 283 S CA 0.318 58.525 58.200 0.011 0.000 0.929 283 S CB -0.218 62.984 63.200 0.005 0.000 0.832 283 S HN 0.790 nan 8.310 nan 0.000 0.492 284 A N 1.985 124.810 122.820 0.007 0.000 2.396 284 A HA 0.710 5.032 4.320 0.003 0.000 0.279 284 A C -0.272 177.317 177.584 0.007 0.000 1.165 284 A CA -0.344 51.693 52.037 -0.000 0.000 0.824 284 A CB -0.295 18.697 19.000 -0.013 0.000 1.100 284 A HN 0.736 nan 8.150 nan 0.000 0.516 285 I N 2.131 122.707 120.570 0.010 0.000 2.842 285 I HA 0.536 4.708 4.170 0.003 0.000 0.297 285 I C -2.153 173.977 176.117 0.023 0.000 1.380 285 I CA -0.955 60.356 61.300 0.018 0.000 1.018 285 I CB 2.016 40.028 38.000 0.020 0.000 1.311 285 I HN 0.552 nan 8.210 nan 0.000 0.439 286 L N 8.384 129.624 121.223 0.030 0.000 2.439 286 L HA 0.669 5.011 4.340 0.003 0.000 0.270 286 L C -2.519 174.377 176.870 0.044 0.000 0.972 286 L CA -1.775 53.089 54.840 0.039 0.000 0.836 286 L CB 1.732 43.817 42.059 0.042 0.000 1.255 286 L HN 0.295 nan 8.230 nan 0.000 0.404 287 P HA 0.249 nan 4.420 nan 0.000 0.264 287 P C 0.664 177.995 177.300 0.051 0.000 1.183 287 P CA 1.059 64.196 63.100 0.061 0.000 0.763 287 P CB 0.615 32.357 31.700 0.070 0.000 0.807 288 G N 1.965 110.809 108.800 0.073 0.000 2.179 288 G HA2 -0.269 3.693 3.960 0.003 0.000 0.260 288 G HA3 -0.269 3.693 3.960 0.003 0.000 0.260 288 G C 0.128 175.014 174.900 -0.022 0.000 0.977 288 G CA -0.264 44.846 45.100 0.018 0.000 0.641 288 G HN 0.532 nan 8.290 nan 0.000 0.533 289 R N -1.098 119.417 120.500 0.026 0.000 2.312 289 R HA 0.585 4.927 4.340 0.003 0.000 0.310 289 R C 0.333 176.728 176.300 0.157 0.000 1.064 289 R CA -1.201 54.939 56.100 0.066 0.000 0.983 289 R CB -0.342 29.985 30.300 0.045 0.000 1.139 289 R HN 0.519 nan 8.270 nan 0.000 0.536 290 F N 1.088 121.060 119.950 0.038 0.000 2.861 290 F HA -0.320 4.209 4.527 0.003 0.000 0.230 290 F C 0.046 175.845 175.800 -0.002 0.000 1.020 290 F CA 0.980 58.996 58.000 0.028 0.000 0.852 290 F CB -0.247 38.778 39.000 0.041 0.000 0.724 290 F HN 0.537 nan 8.300 nan 0.000 0.843 291 Q N 2.165 121.874 119.800 -0.151 0.000 2.294 291 Q HA 0.445 4.787 4.340 0.003 0.000 0.257 291 Q C -0.151 175.641 176.000 -0.348 0.000 0.955 291 Q CA -0.623 55.079 55.803 -0.169 0.000 0.936 291 Q CB 0.603 29.279 28.738 -0.103 0.000 1.188 291 Q HN 0.525 nan 8.270 nan 0.000 0.420 292 I N 5.432 125.845 120.570 -0.263 0.000 2.294 292 I HA -0.003 4.169 4.170 0.003 0.000 0.295 292 I C 0.884 176.838 176.117 -0.272 0.000 1.098 292 I CA -0.312 60.822 61.300 -0.276 0.000 1.277 292 I CB 0.981 38.891 38.000 -0.149 0.000 1.434 292 I HN 0.617 nan 8.210 nan 0.000 0.498 293 V N 4.246 123.918 119.914 -0.403 0.000 2.346 293 V HA -0.058 4.064 4.120 0.003 0.000 0.244 293 V C 0.934 176.896 176.094 -0.220 0.000 1.037 293 V CA 1.324 63.375 62.300 -0.415 0.000 1.029 293 V CB -0.456 30.893 31.823 -0.789 0.000 0.663 293 V HN 0.880 nan 8.190 nan 0.000 0.454 294 S N -1.784 113.811 115.700 -0.173 0.000 2.636 294 S HA 0.599 5.071 4.470 0.003 0.000 0.268 294 S C -1.482 173.072 174.600 -0.077 0.000 1.159 294 S CA -0.990 57.155 58.200 -0.092 0.000 0.815 294 S CB 2.711 65.882 63.200 -0.048 0.000 1.130 294 S HN 0.167 nan 8.310 nan 0.000 0.471 295 E N 0.264 120.433 120.200 -0.051 0.000 2.320 295 E HA 0.633 4.985 4.350 0.003 0.000 0.264 295 E C -0.785 175.793 176.600 -0.037 0.000 0.923 295 E CA -0.980 55.394 56.400 -0.044 0.000 0.796 295 E CB 1.669 31.349 29.700 -0.034 0.000 1.262 295 E HN 0.864 nan 8.360 nan 0.000 0.428 296 S N 0.975 116.654 115.700 -0.036 0.000 3.436 296 S HA -0.116 4.356 4.470 0.003 0.000 0.393 296 S C -2.140 172.433 174.600 -0.046 0.000 0.914 296 S CA 0.202 58.380 58.200 -0.036 0.000 1.317 296 S CB -1.503 61.680 63.200 -0.028 0.000 0.920 296 S HN 0.315 nan 8.310 nan 0.000 0.564 297 P HA 0.332 nan 4.420 nan 0.000 0.281 297 P C 0.015 177.283 177.300 -0.054 0.000 1.264 297 P CA -0.881 62.184 63.100 -0.059 0.000 0.824 297 P CB 0.694 32.345 31.700 -0.081 0.000 1.092 298 R N 0.923 121.392 120.500 -0.053 0.000 2.421 298 R HA 0.296 4.638 4.340 0.003 0.000 0.305 298 R C -0.938 175.318 176.300 -0.073 0.000 1.039 298 R CA -0.128 55.934 56.100 -0.065 0.000 1.003 298 R CB -0.107 30.160 30.300 -0.055 0.000 0.959 298 R HN 0.235 nan 8.270 nan 0.000 0.427 299 V N 7.447 127.303 119.914 -0.098 0.000 2.417 299 V HA 0.422 4.544 4.120 0.003 0.000 0.291 299 V C 0.026 175.966 176.094 -0.257 0.000 1.024 299 V CA -0.594 61.654 62.300 -0.088 0.000 0.861 299 V CB 1.578 33.401 31.823 0.000 0.000 0.985 299 V HN 0.689 nan 8.190 nan 0.000 0.436 300 I N 4.868 125.306 120.570 -0.220 0.000 2.545 300 I HA 0.536 4.708 4.170 0.003 0.000 0.292 300 I C -1.244 174.818 176.117 -0.092 0.000 1.040 300 I CA -0.420 60.665 61.300 -0.358 0.000 1.068 300 I CB 2.211 39.913 38.000 -0.496 0.000 1.251 300 I HN 0.339 nan 8.210 nan 0.000 0.424 301 F N 2.961 122.768 119.950 -0.238 0.000 2.458 301 F HA 0.515 5.044 4.527 0.003 0.000 0.336 301 F C -0.234 175.468 175.800 -0.164 0.000 1.114 301 F CA -1.595 56.300 58.000 -0.174 0.000 0.987 301 F CB 1.429 40.330 39.000 -0.163 0.000 1.130 301 F HN 0.364 nan 8.300 nan 0.000 0.458 302 D N 1.087 121.534 120.400 0.078 0.000 2.970 302 D HA 0.358 5.000 4.640 0.003 0.000 0.230 302 D C 0.037 176.319 176.300 -0.030 0.000 1.276 302 D CA -0.431 53.594 54.000 0.041 0.000 0.910 302 D CB 1.809 42.689 40.800 0.133 0.000 1.590 302 D HN 0.286 nan 8.370 nan 0.000 0.551 303 V N 1.819 121.644 119.914 -0.147 0.000 3.602 303 V HA 0.512 4.634 4.120 0.003 0.000 0.289 303 V C 0.885 176.884 176.094 -0.158 0.000 1.265 303 V CA 0.121 62.258 62.300 -0.272 0.000 1.202 303 V CB -0.900 30.432 31.823 -0.818 0.000 1.012 303 V HN 0.622 nan 8.190 nan 0.000 0.431 304 A N 2.025 124.797 122.820 -0.079 0.000 2.580 304 A HA 0.252 4.574 4.320 0.003 0.000 0.244 304 A C 0.714 178.283 177.584 -0.025 0.000 1.045 304 A CA 1.086 53.068 52.037 -0.092 0.000 0.761 304 A CB -0.577 18.438 19.000 0.024 0.000 0.962 304 A HN 1.213 nan 8.150 nan 0.000 0.512 305 H N -0.009 119.109 119.070 0.080 0.000 3.007 305 H HA 0.318 4.875 4.556 0.003 0.000 0.251 305 H C -0.329 175.037 175.328 0.063 0.000 1.188 305 H CA -0.175 55.923 56.048 0.084 0.000 1.017 305 H CB -0.561 29.271 29.762 0.117 0.000 1.805 305 H HN 0.723 nan 8.280 nan 0.000 0.659 306 N N -0.759 118.006 118.700 0.109 0.000 2.610 306 N HA 0.188 4.930 4.740 0.003 0.000 0.264 306 N C -2.583 172.982 175.510 0.091 0.000 1.348 306 N CA -2.034 51.083 53.050 0.111 0.000 0.819 306 N CB 2.447 40.995 38.487 0.101 0.000 1.521 306 N HN -0.267 nan 8.380 nan 0.000 0.497 307 P HA -0.188 nan 4.420 nan 0.000 0.218 307 P C 1.153 178.444 177.300 -0.016 0.000 1.148 307 P CA 1.257 64.433 63.100 0.125 0.000 0.822 307 P CB -0.164 31.660 31.700 0.206 0.000 0.784 308 H N -0.106 118.915 119.070 -0.082 0.000 2.353 308 H HA -0.041 4.518 4.556 0.005 0.000 0.300 308 H C 1.699 176.954 175.328 -0.122 0.000 1.090 308 H CA 1.678 57.645 56.048 -0.135 0.000 1.327 308 H CB -0.140 29.577 29.762 -0.074 0.000 1.383 308 H HN -0.006 nan 8.280 nan 0.000 0.508 309 A N 1.004 123.794 122.820 -0.051 0.000 1.929 309 A HA 0.034 4.356 4.320 0.003 0.000 0.216 309 A C 2.657 180.226 177.584 -0.026 0.000 1.176 309 A CA 1.268 53.268 52.037 -0.061 0.000 0.628 309 A CB -0.841 18.117 19.000 -0.070 0.000 0.816 309 A HN 0.552 nan 8.150 nan 0.000 0.444 310 A N -0.037 122.769 122.820 -0.023 0.000 1.902 310 A HA -0.184 4.138 4.320 0.003 0.000 0.217 310 A C 2.011 179.554 177.584 -0.069 0.000 1.181 310 A CA 1.846 53.908 52.037 0.042 0.000 0.623 310 A CB -0.527 18.572 19.000 0.165 0.000 0.818 310 A HN 0.683 nan 8.150 nan 0.000 0.443 311 E N -1.553 118.396 120.200 -0.418 0.000 2.077 311 E HA -0.248 4.104 4.350 0.003 0.000 0.193 311 E C 1.848 178.179 176.600 -0.448 0.000 0.989 311 E CA 1.508 57.398 56.400 -0.850 0.000 0.800 311 E CB -0.380 28.436 29.700 -1.473 0.000 0.746 311 E HN 0.710 nan 8.360 nan 0.000 0.452 312 Y N 0.903 120.942 120.300 -0.435 0.000 2.145 312 Y HA -0.206 4.346 4.550 0.003 0.000 0.286 312 Y C 2.054 177.827 175.900 -0.212 0.000 1.145 312 Y CA 1.639 59.542 58.100 -0.329 0.000 1.148 312 Y CB -0.492 37.763 38.460 -0.343 0.000 0.981 312 Y HN 0.208 nan 8.280 nan 0.000 0.507 313 L N 0.089 121.168 121.223 -0.239 0.000 2.042 313 L HA -0.182 4.160 4.340 0.003 0.000 0.210 313 L C 2.204 178.972 176.870 -0.170 0.000 1.076 313 L CA 2.665 57.390 54.840 -0.191 0.000 0.749 313 L CB -1.315 40.785 42.059 0.070 0.000 0.893 313 L HN 0.310 nan 8.230 nan 0.000 0.432 314 T N -0.406 114.101 114.554 -0.079 0.000 2.720 314 T HA -0.137 4.215 4.350 0.003 0.000 0.268 314 T C 1.690 176.342 174.700 -0.080 0.000 1.037 314 T CA 1.363 63.474 62.100 0.018 0.000 1.144 314 T CB -0.925 68.067 68.868 0.207 0.000 0.864 314 T HN 0.627 nan 8.240 nan 0.000 0.444 315 G N 1.632 110.306 108.800 -0.210 0.000 2.418 315 G HA2 -0.223 3.739 3.960 0.003 0.000 0.217 315 G HA3 -0.223 3.739 3.960 0.003 0.000 0.217 315 G C 1.791 176.493 174.900 -0.331 0.000 1.158 315 G CA 0.321 45.275 45.100 -0.244 0.000 0.771 315 G HN 0.299 nan 8.290 nan 0.000 0.545 316 R N -0.361 119.809 120.500 -0.549 0.000 2.092 316 R HA 0.119 4.461 4.340 0.003 0.000 0.231 316 R C 2.600 178.700 176.300 -0.333 0.000 1.119 316 R CA 0.621 56.313 56.100 -0.679 0.000 0.970 316 R CB -0.599 28.899 30.300 -1.336 0.000 0.864 316 R HN 0.319 nan 8.270 nan 0.000 0.440 317 M N 0.858 120.386 119.600 -0.120 0.000 2.117 317 M HA -0.102 4.380 4.480 0.003 0.000 0.262 317 M C 1.850 178.154 176.300 0.008 0.000 1.065 317 M CA 1.540 56.871 55.300 0.052 0.000 1.114 317 M CB -0.702 31.945 32.600 0.078 0.000 1.361 317 M HN 0.028 nan 8.290 nan 0.000 0.408 318 K N -0.100 120.285 120.400 -0.026 0.000 2.283 318 K HA 0.007 4.329 4.320 0.003 0.000 0.202 318 K C 1.824 178.407 176.600 -0.029 0.000 1.048 318 K CA 1.092 57.370 56.287 -0.014 0.000 0.948 318 K CB -0.118 32.380 32.500 -0.003 0.000 0.742 318 K HN 0.280 nan 8.250 nan 0.000 0.458 319 A N 1.020 123.800 122.820 -0.066 0.000 2.169 319 A HA 0.089 4.411 4.320 0.003 0.000 0.212 319 A C 0.903 178.471 177.584 -0.027 0.000 1.153 319 A CA 0.063 52.062 52.037 -0.062 0.000 0.756 319 A CB -0.136 18.795 19.000 -0.115 0.000 0.813 319 A HN 0.095 nan 8.150 nan 0.000 0.471 320 L N 0.510 121.734 121.223 0.001 0.000 2.482 320 L HA 0.144 4.486 4.340 0.003 0.000 0.273 320 L C -2.004 174.880 176.870 0.023 0.000 1.228 320 L CA -1.660 53.203 54.840 0.039 0.000 0.827 320 L CB -0.086 42.019 42.059 0.075 0.000 1.099 320 L HN 0.072 nan 8.230 nan 0.000 0.494 321 P HA -0.007 nan 4.420 nan 0.000 0.265 321 P C -0.918 176.389 177.300 0.012 0.000 1.187 321 P CA -0.012 63.098 63.100 0.016 0.000 0.766 321 P CB 0.400 32.109 31.700 0.015 0.000 0.820 322 K N 2.556 122.962 120.400 0.010 0.000 2.187 322 K HA 0.276 4.598 4.320 0.003 0.000 0.247 322 K C 0.273 176.876 176.600 0.006 0.000 1.019 322 K CA 0.110 56.402 56.287 0.008 0.000 0.893 322 K CB -0.003 32.502 32.500 0.008 0.000 1.025 322 K HN 0.465 nan 8.250 nan 0.000 0.500 323 N N -1.118 117.584 118.700 0.004 0.000 5.219 323 N HA -0.036 4.706 4.740 0.003 0.000 0.370 323 N C -0.003 175.506 175.510 -0.001 0.000 1.619 323 N CA 1.081 54.132 53.050 0.002 0.000 2.632 323 N CB -0.961 37.527 38.487 0.001 0.000 0.520 323 N HN 0.990 nan 8.380 nan 0.000 0.698 324 G N 0.059 108.857 108.800 -0.003 0.000 2.795 324 G HA2 -0.173 3.789 3.960 0.003 0.000 0.664 324 G HA3 -0.173 3.789 3.960 0.003 0.000 0.664 324 G C -0.805 174.090 174.900 -0.007 0.000 1.381 324 G CA -0.033 45.063 45.100 -0.007 0.000 0.853 324 G HN 0.796 nan 8.290 nan 0.000 0.545 325 R N -1.335 119.158 120.500 -0.011 0.000 2.643 325 R HA 0.651 4.993 4.340 0.003 0.000 0.272 325 R C -0.357 175.928 176.300 -0.026 0.000 0.995 325 R CA -0.849 55.244 56.100 -0.012 0.000 1.032 325 R CB 1.903 32.202 30.300 -0.002 0.000 1.126 325 R HN 0.398 nan 8.270 nan 0.000 0.505 326 V N 3.750 123.640 119.914 -0.040 0.000 2.357 326 V HA 0.288 4.410 4.120 0.003 0.000 0.284 326 V C -0.835 175.198 176.094 -0.101 0.000 1.018 326 V CA -0.706 61.553 62.300 -0.069 0.000 0.841 326 V CB 1.330 33.106 31.823 -0.078 0.000 0.991 326 V HN 0.414 nan 8.190 nan 0.000 0.437 327 L N 4.757 125.933 121.223 -0.078 0.000 2.307 327 L HA 0.833 5.175 4.340 0.003 0.000 0.284 327 L C 0.328 177.145 176.870 -0.087 0.000 1.023 327 L CA -0.146 54.678 54.840 -0.026 0.000 0.810 327 L CB 1.675 43.731 42.059 -0.005 0.000 1.231 327 L HN 0.709 nan 8.230 nan 0.000 0.423 328 A N 3.238 125.978 122.820 -0.134 0.000 2.330 328 A HA 0.810 5.132 4.320 0.003 0.000 0.327 328 A C -0.861 176.830 177.584 0.178 0.000 1.155 328 A CA -0.578 51.385 52.037 -0.124 0.000 0.803 328 A CB 1.305 19.957 19.000 -0.580 0.000 1.208 328 A HN 0.394 nan 8.150 nan 0.000 0.477 329 V N 3.769 123.798 119.914 0.190 0.000 2.347 329 V HA 0.449 4.571 4.120 0.003 0.000 0.280 329 V C -0.352 175.903 176.094 0.268 0.000 1.021 329 V CA -0.102 62.352 62.300 0.257 0.000 0.847 329 V CB 0.780 32.736 31.823 0.220 0.000 0.990 329 V HN 0.775 nan 8.190 nan 0.000 0.444 330 I N 3.774 124.548 120.570 0.341 0.000 2.608 330 I HA 0.920 5.092 4.170 0.003 0.000 0.295 330 I C 0.135 176.386 176.117 0.223 0.000 1.049 330 I CA -0.019 61.466 61.300 0.309 0.000 1.063 330 I CB 2.145 40.418 38.000 0.456 0.000 1.248 330 I HN 0.681 nan 8.210 nan 0.000 0.424 331 G N 7.426 116.327 108.800 0.169 0.000 2.731 331 G HA2 0.683 4.645 3.960 0.003 0.000 0.298 331 G HA3 0.683 4.645 3.960 0.003 0.000 0.298 331 G C -1.463 173.491 174.900 0.090 0.000 1.424 331 G CA -0.588 44.584 45.100 0.121 0.000 1.029 331 G HN 0.507 nan 8.290 nan 0.000 0.518 332 M N 1.083 120.697 119.600 0.023 0.000 2.618 332 M HA 0.490 4.972 4.480 0.003 0.000 0.281 332 M C -1.000 175.246 176.300 -0.090 0.000 1.267 332 M CA -0.753 54.546 55.300 -0.001 0.000 0.845 332 M CB 2.714 35.309 32.600 -0.009 0.000 1.732 332 M HN 0.217 nan 8.290 nan 0.000 0.461 333 L N 1.068 122.248 121.223 -0.073 0.000 2.322 333 L HA 0.330 4.672 4.340 0.003 0.000 0.279 333 L C 1.053 177.883 176.870 -0.067 0.000 1.036 333 L CA -0.781 53.998 54.840 -0.103 0.000 0.807 333 L CB 1.076 43.089 42.059 -0.076 0.000 1.226 333 L HN 0.724 nan 8.230 nan 0.000 0.433 334 H N 1.526 120.592 119.070 -0.007 0.000 2.518 334 H HA -0.109 4.449 4.556 0.003 0.000 0.289 334 H C 0.972 176.304 175.328 0.007 0.000 1.051 334 H CA 1.227 57.279 56.048 0.007 0.000 1.280 334 H CB 0.146 29.913 29.762 0.009 0.000 1.380 334 H HN 0.625 nan 8.280 nan 0.000 0.566 335 D N -0.087 120.376 120.400 0.106 0.000 2.349 335 D HA -0.040 4.602 4.640 0.003 0.000 0.224 335 D C 0.412 176.741 176.300 0.047 0.000 1.029 335 D CA 0.236 54.279 54.000 0.071 0.000 0.879 335 D CB 0.522 41.359 40.800 0.061 0.000 0.906 335 D HN 0.049 nan 8.370 nan 0.000 0.528 336 K N 0.955 121.382 120.400 0.045 0.000 2.185 336 K HA 0.183 4.505 4.320 0.003 0.000 0.240 336 K C -0.429 176.196 176.600 0.043 0.000 0.983 336 K CA -0.784 55.526 56.287 0.038 0.000 0.873 336 K CB 1.171 33.702 32.500 0.053 0.000 1.118 336 K HN -0.161 nan 8.250 nan 0.000 0.441 337 D N 2.168 122.592 120.400 0.040 0.000 2.508 337 D HA 0.093 4.735 4.640 0.003 0.000 0.224 337 D C 1.020 177.318 176.300 -0.003 0.000 1.171 337 D CA 0.014 54.033 54.000 0.031 0.000 1.006 337 D CB -0.390 40.439 40.800 0.048 0.000 1.073 337 D HN 0.389 nan 8.370 nan 0.000 0.513 338 I N 2.000 122.537 120.570 -0.055 0.000 2.163 338 I HA -0.306 3.866 4.170 0.003 0.000 0.243 338 I C 2.348 178.270 176.117 -0.325 0.000 1.085 338 I CA 1.127 62.318 61.300 -0.183 0.000 1.347 338 I CB -0.209 37.651 38.000 -0.234 0.000 1.044 338 I HN 0.383 nan 8.210 nan 0.000 0.408 339 A N 1.003 123.602 122.820 -0.368 0.000 1.883 339 A HA -0.187 4.135 4.320 0.003 0.000 0.217 339 A C 2.432 179.970 177.584 -0.077 0.000 1.186 339 A CA 2.187 54.065 52.037 -0.265 0.000 0.624 339 A CB -1.519 17.480 19.000 -0.002 0.000 0.822 339 A HN 0.482 nan 8.150 nan 0.000 0.444 340 G N -1.701 107.102 108.800 0.004 0.000 2.422 340 G HA2 -0.064 3.898 3.960 0.003 0.000 0.218 340 G HA3 -0.064 3.898 3.960 0.003 0.000 0.218 340 G C 1.530 176.541 174.900 0.186 0.000 1.140 340 G CA 1.583 46.744 45.100 0.102 0.000 0.775 340 G HN 0.448 nan 8.290 nan 0.000 0.545 341 T N 1.438 116.063 114.554 0.117 0.000 2.737 341 T HA -0.004 4.348 4.350 0.003 0.000 0.265 341 T C 2.409 177.209 174.700 0.167 0.000 1.038 341 T CA 0.790 62.984 62.100 0.158 0.000 1.144 341 T CB -0.203 68.726 68.868 0.101 0.000 0.866 341 T HN 0.144 nan 8.240 nan 0.000 0.434 342 L N 0.869 122.115 121.223 0.038 0.000 2.141 342 L HA -0.009 4.333 4.340 0.003 0.000 0.209 342 L C 3.081 179.976 176.870 0.043 0.000 1.094 342 L CA 0.884 55.724 54.840 -0.000 0.000 0.763 342 L CB -0.787 41.148 42.059 -0.206 0.000 0.908 342 L HN 0.236 nan 8.230 nan 0.000 0.437 343 A N -0.058 122.766 122.820 0.007 0.000 1.917 343 A HA -0.251 4.071 4.320 0.003 0.000 0.219 343 A C 1.926 179.436 177.584 -0.123 0.000 1.182 343 A CA 1.823 53.812 52.037 -0.080 0.000 0.633 343 A CB -0.922 17.992 19.000 -0.143 0.000 0.819 343 A HN 0.499 nan 8.150 nan 0.000 0.448 344 W N -0.178 121.163 121.300 0.068 0.000 2.378 344 W HA -0.026 4.636 4.660 0.002 0.000 0.313 344 W C 2.192 178.783 176.519 0.121 0.000 1.197 344 W CA 1.114 58.505 57.345 0.078 0.000 1.304 344 W CB -0.485 29.012 29.460 0.062 0.000 1.148 344 W HN 0.196 nan 8.180 nan 0.000 0.494 345 L N 0.344 121.804 121.223 0.395 0.000 2.127 345 L HA -0.248 4.094 4.340 0.003 0.000 0.211 345 L C 2.169 179.315 176.870 0.460 0.000 1.089 345 L CA 1.396 56.486 54.840 0.418 0.000 0.757 345 L CB -0.812 41.582 42.059 0.557 0.000 0.899 345 L HN 0.016 nan 8.230 nan 0.000 0.434 346 K N 0.039 120.695 120.400 0.427 0.000 2.152 346 K HA -0.152 4.170 4.320 0.003 0.000 0.206 346 K C 2.177 178.920 176.600 0.240 0.000 1.048 346 K CA 1.614 58.147 56.287 0.410 0.000 0.933 346 K CB -0.181 32.442 32.500 0.205 0.000 0.721 346 K HN 0.375 nan 8.250 nan 0.000 0.447 347 S N -0.239 115.551 115.700 0.149 0.000 2.547 347 S HA -0.051 4.421 4.470 0.003 0.000 0.235 347 S C 1.688 176.348 174.600 0.099 0.000 0.980 347 S CA 0.764 59.017 58.200 0.089 0.000 0.941 347 S CB 0.416 63.640 63.200 0.040 0.000 0.763 347 S HN 0.128 nan 8.310 nan 0.000 0.532 348 V N 0.215 120.201 119.914 0.120 0.000 3.497 348 V HA 0.381 4.503 4.120 0.003 0.000 0.272 348 V C 0.064 176.165 176.094 0.013 0.000 1.474 348 V CA 0.034 62.376 62.300 0.070 0.000 1.025 348 V CB 1.094 32.965 31.823 0.080 0.000 0.820 348 V HN 0.386 nan 8.190 nan 0.000 0.437 349 V N 1.788 121.697 119.914 -0.008 0.000 2.509 349 V HA 0.336 4.458 4.120 0.003 0.000 0.284 349 V C 0.803 176.814 176.094 -0.139 0.000 1.047 349 V CA -0.012 62.154 62.300 -0.222 0.000 0.952 349 V CB 1.488 32.877 31.823 -0.723 0.000 0.988 349 V HN 0.393 nan 8.190 nan 0.000 0.469 350 D N 1.174 121.478 120.400 -0.159 0.000 2.290 350 D HA 0.075 4.717 4.640 0.003 0.000 0.224 350 D C -0.077 176.191 176.300 -0.053 0.000 0.967 350 D CA 0.811 54.779 54.000 -0.054 0.000 0.893 350 D CB 0.490 41.276 40.800 -0.024 0.000 1.037 350 D HN 0.575 nan 8.370 nan 0.000 0.477 351 D N -0.026 120.305 120.400 -0.115 0.000 2.391 351 D HA 0.215 4.857 4.640 0.003 0.000 0.245 351 D C -0.772 175.460 176.300 -0.113 0.000 1.069 351 D CA -0.369 53.606 54.000 -0.042 0.000 0.831 351 D CB 1.203 42.056 40.800 0.089 0.000 1.204 351 D HN 0.004 nan 8.370 nan 0.000 0.503 352 W N 1.480 122.762 121.300 -0.029 0.000 2.433 352 W HA 0.338 5.000 4.660 0.004 0.000 0.315 352 W C -0.423 176.022 176.519 -0.123 0.000 1.087 352 W CA -0.766 56.601 57.345 0.037 0.000 1.205 352 W CB 0.976 30.461 29.460 0.042 0.000 1.288 352 W HN 0.242 nan 8.180 nan 0.000 0.504 353 Y N 3.004 123.561 120.300 0.428 0.000 2.555 353 Y HA 0.398 4.950 4.550 0.003 0.000 0.326 353 Y C 0.053 176.218 175.900 0.441 0.000 0.984 353 Y CA -1.331 57.040 58.100 0.450 0.000 1.298 353 Y CB 0.526 39.077 38.460 0.151 0.000 1.094 353 Y HN 0.194 nan 8.280 nan 0.000 0.500 354 C N 2.660 122.287 119.300 0.546 0.000 2.401 354 C HA 0.928 5.390 4.460 0.003 0.000 0.365 354 C C 0.584 175.799 174.990 0.375 0.000 1.250 354 C CA -0.589 58.654 59.018 0.375 0.000 2.131 354 C CB -0.101 27.766 27.740 0.212 0.000 2.445 354 C HN 0.896 nan 8.230 nan 0.000 0.550 355 A N 4.399 127.374 122.820 0.258 0.000 2.498 355 A HA 0.955 5.277 4.320 0.003 0.000 0.298 355 A C -2.886 174.771 177.584 0.121 0.000 1.075 355 A CA -1.245 50.915 52.037 0.204 0.000 0.714 355 A CB 1.344 20.454 19.000 0.183 0.000 1.299 355 A HN 0.646 nan 8.150 nan 0.000 0.407 356 P HA 0.489 nan 4.420 nan 0.000 0.278 356 P C -1.058 176.266 177.300 0.039 0.000 1.258 356 P CA -0.269 62.859 63.100 0.046 0.000 0.811 356 P CB 0.975 32.699 31.700 0.039 0.000 1.063 357 L N 1.681 122.913 121.223 0.015 0.000 2.319 357 L HA 0.244 4.586 4.340 0.003 0.000 0.281 357 L C 0.089 176.960 176.870 0.003 0.000 1.005 357 L CA -1.024 53.831 54.840 0.024 0.000 0.828 357 L CB 1.231 43.270 42.059 -0.035 0.000 1.227 357 L HN 0.306 nan 8.230 nan 0.000 0.415 358 E N 2.829 123.053 120.200 0.040 0.000 2.694 358 E HA 0.376 4.728 4.350 0.003 0.000 0.250 358 E C 0.349 176.952 176.600 0.004 0.000 0.963 358 E CA 0.243 56.663 56.400 0.034 0.000 0.949 358 E CB 0.117 29.858 29.700 0.068 0.000 0.911 358 E HN 0.721 nan 8.360 nan 0.000 0.500 359 G N 2.615 111.416 108.800 0.002 0.000 2.361 359 G HA2 0.274 4.236 3.960 0.003 0.000 0.299 359 G HA3 0.274 4.236 3.960 0.003 0.000 0.299 359 G C -2.261 172.641 174.900 0.002 0.000 1.544 359 G CA -0.983 44.109 45.100 -0.014 0.000 0.860 359 G HN 0.300 nan 8.290 nan 0.000 0.610 360 P HA 0.026 nan 4.420 nan 0.000 0.214 360 P C 1.480 178.795 177.300 0.025 0.000 1.162 360 P CA 0.976 64.082 63.100 0.010 0.000 0.879 360 P CB 0.193 31.894 31.700 0.001 0.000 0.786 361 R N -0.857 119.647 120.500 0.007 0.000 2.427 361 R HA 0.322 4.664 4.340 0.003 0.000 0.262 361 R C 0.897 177.196 176.300 -0.002 0.000 0.943 361 R CA -0.119 56.000 56.100 0.032 0.000 1.081 361 R CB 0.043 30.354 30.300 0.019 0.000 1.166 361 R HN 0.105 nan 8.270 nan 0.000 0.534 362 G N 0.078 108.854 108.800 -0.041 0.000 2.390 362 G HA2 0.498 4.460 3.960 0.003 0.000 0.270 362 G HA3 0.498 4.460 3.960 0.003 0.000 0.270 362 G C -0.364 174.451 174.900 -0.141 0.000 1.211 362 G CA -0.424 44.612 45.100 -0.107 0.000 0.842 362 G HN 0.267 nan 8.290 nan 0.000 0.519 363 A N 1.971 124.592 122.820 -0.332 0.000 2.340 363 A HA 0.691 5.013 4.320 0.003 0.000 0.268 363 A C 1.075 178.583 177.584 -0.128 0.000 1.100 363 A CA 0.107 51.850 52.037 -0.490 0.000 0.803 363 A CB 0.248 18.889 19.000 -0.597 0.000 1.043 363 A HN 1.194 nan 8.150 nan 0.000 0.488 364 T N -1.016 113.526 114.554 -0.021 0.000 2.816 364 T HA 0.502 4.854 4.350 0.003 0.000 0.282 364 T C 1.345 176.059 174.700 0.025 0.000 0.993 364 T CA -0.046 62.067 62.100 0.022 0.000 0.994 364 T CB 1.115 70.012 68.868 0.048 0.000 1.025 364 T HN 1.174 nan 8.240 nan 0.000 0.529 365 A N 1.184 124.029 122.820 0.042 0.000 1.902 365 A HA -0.113 4.209 4.320 0.003 0.000 0.217 365 A C 2.320 179.922 177.584 0.031 0.000 1.181 365 A CA 1.455 53.526 52.037 0.057 0.000 0.623 365 A CB -0.794 18.250 19.000 0.073 0.000 0.818 365 A HN 0.944 nan 8.150 nan 0.000 0.443 366 E N 0.376 120.586 120.200 0.016 0.000 2.150 366 E HA -0.245 4.107 4.350 0.003 0.000 0.193 366 E C 1.834 178.437 176.600 0.005 0.000 0.985 366 E CA 1.370 57.769 56.400 -0.001 0.000 0.814 366 E CB -0.710 28.983 29.700 -0.010 0.000 0.752 366 E HN 0.806 nan 8.360 nan 0.000 0.466 367 Q N 0.565 120.387 119.800 0.036 0.000 2.079 367 Q HA -0.008 4.334 4.340 0.003 0.000 0.200 367 Q C 2.544 178.601 176.000 0.094 0.000 0.974 367 Q CA 1.100 56.945 55.803 0.070 0.000 0.840 367 Q CB -0.122 28.712 28.738 0.160 0.000 0.898 367 Q HN 0.272 nan 8.270 nan 0.000 0.430 368 L N 0.223 121.490 121.223 0.073 0.000 2.017 368 L HA -0.205 4.137 4.340 0.003 0.000 0.208 368 L C 2.355 179.224 176.870 -0.001 0.000 1.073 368 L CA 0.890 55.767 54.840 0.062 0.000 0.745 368 L CB -0.442 41.625 42.059 0.014 0.000 0.894 368 L HN 0.294 nan 8.230 nan 0.000 0.432 369 L N -0.006 121.204 121.223 -0.022 0.000 2.081 369 L HA -0.284 4.058 4.340 0.003 0.000 0.212 369 L C 2.661 179.484 176.870 -0.078 0.000 1.080 369 L CA 1.587 56.393 54.840 -0.058 0.000 0.754 369 L CB -0.330 41.704 42.059 -0.042 0.000 0.893 369 L HN 0.404 nan 8.230 nan 0.000 0.433 370 E N -1.106 119.043 120.200 -0.085 0.000 2.153 370 E HA -0.251 4.101 4.350 0.003 0.000 0.194 370 E C 2.019 178.513 176.600 -0.177 0.000 0.988 370 E CA 0.965 57.281 56.400 -0.139 0.000 0.811 370 E CB 0.064 29.654 29.700 -0.182 0.000 0.746 370 E HN 0.556 nan 8.360 nan 0.000 0.466 371 H N -0.126 118.881 119.070 -0.106 0.000 2.428 371 H HA -0.015 4.543 4.556 0.003 0.000 0.296 371 H C 2.166 177.387 175.328 -0.178 0.000 1.062 371 H CA 1.037 57.011 56.048 -0.124 0.000 1.350 371 H CB 0.255 29.937 29.762 -0.133 0.000 1.403 371 H HN 0.258 nan 8.280 nan 0.000 0.533 372 L N -0.974 120.176 121.223 -0.123 0.000 2.068 372 L HA 0.046 4.388 4.340 0.003 0.000 0.204 372 L C 2.026 178.819 176.870 -0.128 0.000 1.076 372 L CA 0.980 55.668 54.840 -0.254 0.000 0.753 372 L CB -0.148 41.614 42.059 -0.495 0.000 0.910 372 L HN 0.407 nan 8.230 nan 0.000 0.439 373 G N 0.428 109.172 108.800 -0.092 0.000 2.176 373 G HA2 -0.281 3.681 3.960 0.003 0.000 0.253 373 G HA3 -0.281 3.681 3.960 0.003 0.000 0.253 373 G C 0.009 174.893 174.900 -0.028 0.000 0.979 373 G CA 0.453 45.522 45.100 -0.052 0.000 0.641 373 G HN 0.553 nan 8.290 nan 0.000 0.530 374 N N -0.701 117.986 118.700 -0.023 0.000 2.825 374 N HA 0.762 5.504 4.740 0.003 0.000 0.253 374 N C 0.102 175.640 175.510 0.047 0.000 1.426 374 N CA 0.786 53.852 53.050 0.027 0.000 0.851 374 N CB 1.195 39.730 38.487 0.080 0.000 1.470 374 N HN 1.899 nan 8.380 nan 0.000 0.517 375 G N -0.434 108.398 108.800 0.054 0.000 2.479 375 G HA2 0.166 4.128 3.960 0.003 0.000 0.686 375 G HA3 0.166 4.128 3.960 0.003 0.000 0.686 375 G C -1.948 172.930 174.900 -0.036 0.000 1.295 375 G CA -0.605 44.529 45.100 0.057 0.000 0.922 375 G HN 0.879 nan 8.290 nan 0.000 0.582 376 K N -0.782 119.577 120.400 -0.068 0.000 2.318 376 K HA 0.773 5.095 4.320 0.003 0.000 0.249 376 K C -0.114 176.356 176.600 -0.217 0.000 0.942 376 K CA -0.340 55.833 56.287 -0.190 0.000 0.808 376 K CB 2.152 34.484 32.500 -0.279 0.000 1.189 376 K HN 1.352 nan 8.250 nan 0.000 0.428 377 S N 1.664 117.136 115.700 -0.381 0.000 2.565 377 S HA 0.721 5.193 4.470 0.003 0.000 0.290 377 S C -0.763 173.459 174.600 -0.630 0.000 1.150 377 S CA -0.557 57.480 58.200 -0.272 0.000 1.058 377 S CB 0.143 63.264 63.200 -0.130 0.000 1.032 377 S HN 0.451 nan 8.310 nan 0.000 0.510 378 F N 0.410 120.405 119.950 0.076 0.000 2.620 378 F HA 0.435 4.964 4.527 0.003 0.000 0.320 378 F C 0.828 176.661 175.800 0.055 0.000 1.069 378 F CA -1.104 56.942 58.000 0.077 0.000 0.953 378 F CB 1.493 40.562 39.000 0.115 0.000 1.322 378 F HN 0.478 nan 8.300 nan 0.000 0.479 379 D N 0.027 120.560 120.400 0.220 0.000 2.347 379 D HA 0.043 4.685 4.640 0.003 0.000 0.215 379 D C 0.209 176.569 176.300 0.101 0.000 0.976 379 D CA 0.890 54.963 54.000 0.122 0.000 0.884 379 D CB 0.223 41.077 40.800 0.090 0.000 0.915 379 D HN 0.410 nan 8.370 nan 0.000 0.526 380 S N -2.117 113.660 115.700 0.128 0.000 2.587 380 S HA 0.257 4.729 4.470 0.003 0.000 0.269 380 S C 0.700 175.334 174.600 0.056 0.000 1.154 380 S CA -0.789 57.437 58.200 0.042 0.000 0.824 380 S CB 1.528 64.724 63.200 -0.005 0.000 1.118 380 S HN -0.213 nan 8.310 nan 0.000 0.462 381 V N 1.518 121.413 119.914 -0.031 0.000 2.287 381 V HA -0.139 3.983 4.120 0.003 0.000 0.248 381 V C 3.064 179.188 176.094 0.050 0.000 1.053 381 V CA 2.697 65.007 62.300 0.017 0.000 1.027 381 V CB -1.621 30.195 31.823 -0.011 0.000 0.646 381 V HN 1.052 nan 8.190 nan 0.000 0.447 382 A N -0.780 122.048 122.820 0.014 0.000 1.917 382 A HA -0.343 3.979 4.320 0.003 0.000 0.219 382 A C 2.169 179.823 177.584 0.117 0.000 1.182 382 A CA 2.310 54.404 52.037 0.096 0.000 0.633 382 A CB -0.536 18.497 19.000 0.055 0.000 0.819 382 A HN 0.645 nan 8.150 nan 0.000 0.448 383 Q N -0.950 118.886 119.800 0.060 0.000 2.119 383 Q HA -0.009 4.333 4.340 0.003 0.000 0.201 383 Q C 2.405 178.259 176.000 -0.244 0.000 0.972 383 Q CA 1.221 57.037 55.803 0.020 0.000 0.847 383 Q CB -0.348 28.478 28.738 0.147 0.000 0.903 383 Q HN 0.698 nan 8.270 nan 0.000 0.433 384 A N 0.952 123.616 122.820 -0.261 0.000 1.898 384 A HA -0.185 4.137 4.320 0.003 0.000 0.216 384 A C 1.752 179.110 177.584 -0.376 0.000 1.181 384 A CA 0.977 52.631 52.037 -0.639 0.000 0.620 384 A CB -1.069 17.892 19.000 -0.065 0.000 0.819 384 A HN 0.733 nan 8.150 nan 0.000 0.442 385 W N 1.106 122.237 121.300 -0.282 0.000 2.355 385 W HA -0.188 4.474 4.660 0.003 0.000 0.309 385 W C 0.993 177.361 176.519 -0.250 0.000 1.206 385 W CA 1.840 59.053 57.345 -0.221 0.000 1.284 385 W CB -0.283 29.109 29.460 -0.112 0.000 1.145 385 W HN 0.372 nan 8.180 nan 0.000 0.502 386 D N 0.831 121.058 120.400 -0.289 0.000 2.117 386 D HA -0.145 4.497 4.640 0.003 0.000 0.197 386 D C 2.402 178.462 176.300 -0.399 0.000 0.987 386 D CA 2.066 55.836 54.000 -0.384 0.000 0.829 386 D CB -0.777 39.940 40.800 -0.138 0.000 0.961 386 D HN 0.208 nan 8.370 nan 0.000 0.460 387 A N 1.052 123.630 122.820 -0.403 0.000 1.902 387 A HA -0.044 4.278 4.320 0.003 0.000 0.217 387 A C 2.324 179.632 177.584 -0.460 0.000 1.181 387 A CA 2.241 54.099 52.037 -0.299 0.000 0.623 387 A CB -0.728 18.094 19.000 -0.297 0.000 0.818 387 A HN 0.235 nan 8.150 nan 0.000 0.443 388 A N -0.876 121.391 122.820 -0.921 0.000 1.877 388 A HA -0.134 4.188 4.320 0.003 0.000 0.216 388 A C 2.144 179.321 177.584 -0.679 0.000 1.186 388 A CA 2.062 53.369 52.037 -1.216 0.000 0.620 388 A CB -0.491 17.799 19.000 -1.184 0.000 0.822 388 A HN 0.408 nan 8.150 nan 0.000 0.443 389 M N -0.380 118.786 119.600 -0.724 0.000 2.279 389 M HA -0.059 4.423 4.480 0.003 0.000 0.264 389 M C 2.386 178.458 176.300 -0.380 0.000 1.062 389 M CA 1.329 56.254 55.300 -0.625 0.000 1.099 389 M CB -1.504 30.553 32.600 -0.905 0.000 1.394 389 M HN 0.506 nan 8.290 nan 0.000 0.426 390 A N -0.002 122.624 122.820 -0.324 0.000 1.929 390 A HA -0.132 4.190 4.320 0.003 0.000 0.216 390 A C 1.845 179.355 177.584 -0.123 0.000 1.176 390 A CA 1.616 53.544 52.037 -0.181 0.000 0.628 390 A CB -0.441 18.484 19.000 -0.125 0.000 0.816 390 A HN 0.364 nan 8.150 nan 0.000 0.444 391 D N 0.108 120.433 120.400 -0.126 0.000 2.213 391 D HA 0.210 4.852 4.640 0.003 0.000 0.205 391 D C 1.107 177.368 176.300 -0.066 0.000 0.961 391 D CA 0.924 54.900 54.000 -0.041 0.000 0.853 391 D CB -0.414 40.434 40.800 0.080 0.000 0.967 391 D HN 0.398 nan 8.370 nan 0.000 0.496 392 A N 1.283 124.020 122.820 -0.139 0.000 2.498 392 A HA 0.157 4.478 4.320 0.003 0.000 0.239 392 A C 0.688 178.218 177.584 -0.089 0.000 1.068 392 A CA 0.150 52.116 52.037 -0.119 0.000 0.766 392 A CB 0.421 19.316 19.000 -0.176 0.000 1.003 392 A HN -0.099 nan 8.150 nan 0.000 0.497 393 K N 1.227 121.590 120.400 -0.061 0.000 2.168 393 K HA 0.540 4.862 4.320 0.003 0.000 0.239 393 K C 1.215 177.784 176.600 -0.050 0.000 0.999 393 K CA -0.097 56.161 56.287 -0.048 0.000 0.900 393 K CB 1.459 33.941 32.500 -0.030 0.000 1.111 393 K HN 0.652 nan 8.250 nan 0.000 0.452 394 A N 1.192 123.987 122.820 -0.042 0.000 2.024 394 A HA -0.180 4.142 4.320 0.003 0.000 0.220 394 A C 1.716 179.280 177.584 -0.033 0.000 1.164 394 A CA 1.651 53.664 52.037 -0.039 0.000 0.643 394 A CB -0.471 18.510 19.000 -0.031 0.000 0.806 394 A HN 0.810 nan 8.150 nan 0.000 0.451 395 E N 0.340 120.524 120.200 -0.027 0.000 2.435 395 E HA -0.048 4.304 4.350 0.003 0.000 0.195 395 E C -0.613 175.973 176.600 -0.024 0.000 1.029 395 E CA 0.246 56.634 56.400 -0.021 0.000 0.865 395 E CB -0.314 29.377 29.700 -0.015 0.000 0.833 395 E HN 0.493 nan 8.360 nan 0.000 0.510 396 D N 1.395 121.776 120.400 -0.033 0.000 2.411 396 D HA 0.268 4.910 4.640 0.003 0.000 0.251 396 D C -0.343 175.931 176.300 -0.043 0.000 1.201 396 D CA 0.078 54.056 54.000 -0.036 0.000 0.996 396 D CB 1.091 41.864 40.800 -0.045 0.000 1.101 396 D HN -0.161 nan 8.370 nan 0.000 0.504 397 T N -0.010 114.517 114.554 -0.044 0.000 2.881 397 T HA 0.447 4.799 4.350 0.003 0.000 0.290 397 T C -0.568 174.099 174.700 -0.055 0.000 1.000 397 T CA -0.623 61.449 62.100 -0.047 0.000 0.978 397 T CB 1.557 70.404 68.868 -0.033 0.000 0.997 397 T HN -0.011 nan 8.240 nan 0.000 0.443 398 V N 4.140 124.027 119.914 -0.044 0.000 2.384 398 V HA 0.549 4.671 4.120 0.003 0.000 0.287 398 V C -0.617 175.500 176.094 0.039 0.000 1.020 398 V CA -0.838 61.449 62.300 -0.021 0.000 0.850 398 V CB 1.428 33.231 31.823 -0.034 0.000 0.987 398 V HN 0.702 nan 8.190 nan 0.000 0.436 399 L N 6.929 128.168 121.223 0.027 0.000 2.305 399 L HA 0.687 5.029 4.340 0.003 0.000 0.284 399 L C -0.502 176.437 176.870 0.115 0.000 1.013 399 L CA 0.025 54.894 54.840 0.048 0.000 0.819 399 L CB 1.761 43.819 42.059 -0.003 0.000 1.227 399 L HN 0.425 nan 8.230 nan 0.000 0.417 400 V N 5.499 125.520 119.914 0.179 0.000 2.350 400 V HA 0.573 4.695 4.120 0.003 0.000 0.276 400 V C 0.189 176.328 176.094 0.074 0.000 1.028 400 V CA -0.193 62.182 62.300 0.125 0.000 0.860 400 V CB 0.553 32.383 31.823 0.010 0.000 0.990 400 V HN 1.079 nan 8.190 nan 0.000 0.453 401 C N 1.678 121.035 119.300 0.096 0.000 3.335 401 C HA 1.010 5.472 4.460 0.003 0.000 0.356 401 C C 1.204 176.271 174.990 0.129 0.000 1.570 401 C CA 0.072 59.151 59.018 0.101 0.000 1.271 401 C CB 1.124 28.953 27.740 0.147 0.000 1.873 401 C HN 1.444 nan 8.230 nan 0.000 0.439 402 G N 0.126 109.008 108.800 0.136 0.000 2.308 402 G HA2 0.157 4.118 3.960 0.003 0.000 0.221 402 G HA3 0.157 4.118 3.960 0.003 0.000 0.221 402 G C 0.095 175.099 174.900 0.173 0.000 1.032 402 G CA 0.995 46.189 45.100 0.156 0.000 0.623 402 G HN 2.350 nan 8.290 nan 0.000 0.506 403 S N -2.218 113.574 115.700 0.154 0.000 2.615 403 S HA 0.627 5.099 4.470 0.003 0.000 0.268 403 S C 0.288 174.975 174.600 0.145 0.000 1.146 403 S CA 0.325 58.668 58.200 0.237 0.000 0.818 403 S CB 0.204 63.565 63.200 0.267 0.000 1.111 403 S HN 0.460 nan 8.310 nan 0.000 0.465 404 F N 1.588 121.586 119.950 0.079 0.000 2.146 404 F HA 0.026 4.554 4.527 0.003 0.000 0.298 404 F C 2.134 177.808 175.800 -0.209 0.000 1.096 404 F CA 2.142 60.084 58.000 -0.098 0.000 1.275 404 F CB -0.478 38.387 39.000 -0.225 0.000 1.008 404 F HN 0.728 nan 8.300 nan 0.000 0.480 405 H N -1.204 117.903 119.070 0.061 0.000 2.352 405 H HA -0.143 4.415 4.556 0.003 0.000 0.299 405 H C 2.233 177.460 175.328 -0.169 0.000 1.097 405 H CA 2.008 57.978 56.048 -0.129 0.000 1.311 405 H CB -1.116 28.614 29.762 -0.053 0.000 1.377 405 H HN 0.098 nan 8.280 nan 0.000 0.504 406 T N 0.104 114.723 114.554 0.109 0.000 2.708 406 T HA -0.134 4.218 4.350 0.003 0.000 0.266 406 T C 2.347 176.971 174.700 -0.126 0.000 1.037 406 T CA 1.394 63.543 62.100 0.081 0.000 1.146 406 T CB -0.554 68.363 68.868 0.082 0.000 0.865 406 T HN 0.092 nan 8.240 nan 0.000 0.435 407 V N 1.839 121.613 119.914 -0.234 0.000 2.295 407 V HA -0.177 3.945 4.120 0.003 0.000 0.246 407 V C 2.950 178.740 176.094 -0.507 0.000 1.049 407 V CA 1.755 63.753 62.300 -0.505 0.000 1.024 407 V CB -1.268 30.308 31.823 -0.412 0.000 0.648 407 V HN 0.550 nan 8.190 nan 0.000 0.447 408 A N -1.165 121.468 122.820 -0.311 0.000 1.902 408 A HA -0.257 4.065 4.320 0.003 0.000 0.217 408 A C 2.107 179.548 177.584 -0.237 0.000 1.181 408 A CA 1.828 53.711 52.037 -0.256 0.000 0.623 408 A CB -0.768 18.099 19.000 -0.221 0.000 0.818 408 A HN 0.660 nan 8.150 nan 0.000 0.443 409 H N -0.600 118.372 119.070 -0.164 0.000 2.353 409 H HA -0.088 4.470 4.556 0.003 0.000 0.300 409 H C 2.297 177.471 175.328 -0.257 0.000 1.090 409 H CA 1.833 57.796 56.048 -0.142 0.000 1.327 409 H CB -0.539 29.174 29.762 -0.082 0.000 1.383 409 H HN 0.295 nan 8.280 nan 0.000 0.508 410 V N 0.918 120.640 119.914 -0.320 0.000 2.453 410 V HA -0.228 3.894 4.120 0.003 0.000 0.247 410 V C 2.641 178.420 176.094 -0.525 0.000 1.048 410 V CA 1.271 63.184 62.300 -0.645 0.000 1.049 410 V CB -0.479 30.726 31.823 -1.030 0.000 0.672 410 V HN 0.297 nan 8.190 nan 0.000 0.457 411 M N -0.759 118.575 119.600 -0.444 0.000 2.117 411 M HA -0.162 4.320 4.480 0.003 0.000 0.262 411 M C 2.308 178.554 176.300 -0.090 0.000 1.065 411 M CA 1.676 56.873 55.300 -0.172 0.000 1.114 411 M CB -0.402 32.122 32.600 -0.126 0.000 1.361 411 M HN 0.267 nan 8.290 nan 0.000 0.408 412 E N -0.211 119.933 120.200 -0.093 0.000 2.107 412 E HA -0.110 4.242 4.350 0.003 0.000 0.191 412 E C 2.204 178.794 176.600 -0.017 0.000 0.982 412 E CA 1.086 57.469 56.400 -0.028 0.000 0.809 412 E CB -0.389 29.313 29.700 0.002 0.000 0.756 412 E HN 0.314 nan 8.360 nan 0.000 0.459 413 V N 1.556 121.439 119.914 -0.051 0.000 2.343 413 V HA -0.237 3.885 4.120 0.003 0.000 0.247 413 V C 2.398 178.505 176.094 0.021 0.000 1.051 413 V CA 1.368 63.661 62.300 -0.013 0.000 1.036 413 V CB -0.379 31.419 31.823 -0.041 0.000 0.654 413 V HN 0.188 nan 8.190 nan 0.000 0.451 414 I N 0.066 120.626 120.570 -0.018 0.000 2.179 414 I HA -0.249 3.923 4.170 0.003 0.000 0.242 414 I C 2.324 178.474 176.117 0.054 0.000 1.088 414 I CA 2.047 63.382 61.300 0.058 0.000 1.357 414 I CB -0.390 37.646 38.000 0.061 0.000 1.051 414 I HN 0.356 nan 8.210 nan 0.000 0.409 415 D N 0.771 121.190 120.400 0.032 0.000 2.117 415 D HA -0.163 4.479 4.640 0.003 0.000 0.197 415 D C 2.172 178.494 176.300 0.036 0.000 0.987 415 D CA 1.455 55.475 54.000 0.034 0.000 0.829 415 D CB 0.050 40.866 40.800 0.027 0.000 0.961 415 D HN 0.301 nan 8.370 nan 0.000 0.460 416 A N 0.243 123.085 122.820 0.036 0.000 1.933 416 A HA -0.156 4.165 4.320 0.003 0.000 0.218 416 A C 2.188 179.798 177.584 0.044 0.000 1.175 416 A CA 1.264 53.324 52.037 0.039 0.000 0.628 416 A CB -0.467 18.557 19.000 0.040 0.000 0.814 416 A HN 0.202 nan 8.150 nan 0.000 0.444 417 R N -0.892 119.641 120.500 0.055 0.000 2.235 417 R HA 0.024 4.366 4.340 0.003 0.000 0.213 417 R C 2.051 178.380 176.300 0.050 0.000 1.059 417 R CA 0.796 56.931 56.100 0.060 0.000 0.997 417 R CB -0.166 30.184 30.300 0.083 0.000 0.884 417 R HN 0.462 nan 8.270 nan 0.000 0.462 418 R N 0.504 121.031 120.500 0.045 0.000 2.235 418 R HA -0.012 4.330 4.340 0.003 0.000 0.213 418 R C 1.084 177.403 176.300 0.031 0.000 1.059 418 R CA 0.790 56.912 56.100 0.037 0.000 0.997 418 R CB 0.135 30.455 30.300 0.035 0.000 0.884 418 R HN 0.145 nan 8.270 nan 0.000 0.462 419 S N 0.000 115.719 115.700 0.031 0.000 2.498 419 S HA 0.000 4.472 4.470 0.003 0.000 0.327 419 S CA 0.000 58.216 58.200 0.027 0.000 1.107 419 S CB 0.000 63.216 63.200 0.026 0.000 0.593 419 S HN 0.000 nan 8.310 nan 0.000 0.517