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 1mqn_1_D DATA FIRST_RESID 9 DATA SEQUENCE STATLCLGHH AVPNGTIVKT ITDDQIEVTN ATELVQSSST GKIcNNPHRI DATA SEQUENCE LDGRAcTLID ALLGDPHcDV FQNETWDLFV ERSNAFSNcY PYDIPDYASL DATA SEQUENCE RSLVASSGTL EFITEGFTWT GVTQNGGSSA cKRGPANGFF SRLNWLTKSE DATA SEQUENCE SAYPVLNVTM PNNDNFDKLY IWGVHHPSTN QEQTNLYVQA SGRVTVSTRR DATA SEQUENCE SQQTIIPNIG SRPWVRGQPG RISIYWTIVK PGDVLVINSN GNLIAPRGYF DATA SEQUENCE KMRTGKSSIM RSDAPIDTcI SEcITPNGSI PNDKPFQNVN KITYGAcPKY DATA SEQUENCE VKQNTLKLAT GMRNVPEK 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.599 174.600 -0.001 0.000 1.055 9 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 9 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 10 T N 0.646 115.199 114.554 -0.001 0.000 2.942 10 T HA 0.921 5.271 4.350 -0.000 0.000 0.289 10 T C -0.353 174.346 174.700 -0.001 0.000 1.044 10 T CA -0.041 62.059 62.100 -0.001 0.000 1.023 10 T CB 1.750 70.618 68.868 -0.001 0.000 1.123 10 T HN 0.733 nan 8.240 nan 0.000 0.512 11 A N 0.928 123.747 122.820 -0.002 0.000 2.354 11 A HA 0.807 5.127 4.320 -0.000 0.000 0.321 11 A C -0.221 177.362 177.584 -0.002 0.000 1.125 11 A CA -0.967 51.069 52.037 -0.002 0.000 0.799 11 A CB 1.330 20.329 19.000 -0.002 0.000 1.293 11 A HN 0.916 nan 8.150 nan 0.000 0.452 12 T N 1.608 116.160 114.554 -0.003 0.000 2.864 12 T HA 0.487 4.837 4.350 -0.000 0.000 0.299 12 T C -0.950 173.747 174.700 -0.004 0.000 1.011 12 T CA -0.080 62.018 62.100 -0.003 0.000 0.975 12 T CB 0.628 69.494 68.868 -0.004 0.000 0.962 12 T HN 0.563 nan 8.240 nan 0.000 0.448 13 L N 3.457 124.678 121.223 -0.004 0.000 2.287 13 L HA 0.696 5.036 4.340 -0.000 0.000 0.287 13 L C -0.934 175.932 176.870 -0.006 0.000 1.022 13 L CA -0.224 54.613 54.840 -0.005 0.000 0.814 13 L CB 0.571 42.627 42.059 -0.004 0.000 1.217 13 L HN 0.755 nan 8.230 nan 0.000 0.420 14 C N 5.159 124.454 119.300 -0.009 0.000 2.382 14 C HA 0.664 5.124 4.460 -0.000 0.000 0.327 14 C C -0.202 174.779 174.990 -0.014 0.000 1.250 14 C CA -0.884 58.127 59.018 -0.012 0.000 1.707 14 C CB 1.133 28.864 27.740 -0.016 0.000 2.272 14 C HN 0.628 nan 8.230 nan 0.000 0.506 15 L N 2.626 123.843 121.223 -0.011 0.000 2.334 15 L HA 0.893 5.233 4.340 -0.000 0.000 0.275 15 L C 0.703 177.560 176.870 -0.022 0.000 1.036 15 L CA 0.785 55.620 54.840 -0.010 0.000 0.807 15 L CB 1.298 43.359 42.059 0.003 0.000 1.231 15 L HN 0.967 nan 8.230 nan 0.000 0.438 16 G N -0.335 108.447 108.800 -0.030 0.000 2.606 16 G HA2 0.615 4.575 3.960 -0.000 0.000 0.300 16 G HA3 0.615 4.575 3.960 -0.000 0.000 0.300 16 G C -1.886 172.986 174.900 -0.048 0.000 1.360 16 G CA -0.495 44.550 45.100 -0.090 0.000 0.783 16 G HN 0.793 nan 8.290 nan 0.000 0.484 17 H N -1.969 117.103 119.070 0.003 0.000 2.894 17 H HA 0.737 5.293 4.556 -0.000 0.000 0.368 17 H C 0.141 175.514 175.328 0.075 0.000 1.181 17 H CA -0.753 55.288 56.048 -0.012 0.000 1.146 17 H CB 0.776 30.539 29.762 0.001 0.000 1.839 17 H HN 0.879 nan 8.280 nan 0.000 0.557 18 H N 0.549 119.717 119.070 0.162 0.000 2.408 18 H HA 0.828 5.383 4.556 -0.000 0.000 0.345 18 H C -0.818 174.614 175.328 0.173 0.000 1.547 18 H CA -0.884 55.222 56.048 0.097 0.000 1.447 18 H CB 0.828 30.628 29.762 0.063 0.000 1.686 18 H HN 0.868 nan 8.280 nan 0.000 0.625 19 A N 0.122 123.018 122.820 0.127 0.000 2.608 19 A HA 0.477 4.796 4.320 -0.000 0.000 0.292 19 A C -0.976 176.548 177.584 -0.099 0.000 1.066 19 A CA -0.256 51.786 52.037 0.009 0.000 0.676 19 A CB 1.379 20.426 19.000 0.078 0.000 1.277 19 A HN 0.883 nan 8.150 nan 0.000 0.413 20 V N -1.290 118.566 119.914 -0.097 0.000 2.864 20 V HA 0.720 4.840 4.120 -0.000 0.000 0.314 20 V C -2.178 173.892 176.094 -0.041 0.000 1.073 20 V CA -1.829 60.419 62.300 -0.086 0.000 0.956 20 V CB 1.126 32.886 31.823 -0.106 0.000 1.023 20 V HN 0.614 nan 8.190 nan 0.000 0.435 21 P HA 0.001 nan 4.420 nan 0.000 0.212 21 P C 0.525 177.816 177.300 -0.016 0.000 1.178 21 P CA 2.331 65.420 63.100 -0.018 0.000 0.915 21 P CB -0.063 31.628 31.700 -0.016 0.000 0.788 22 N N -0.468 118.221 118.700 -0.019 0.000 2.479 22 N HA 0.509 5.249 4.740 -0.000 0.000 0.261 22 N C 0.315 175.812 175.510 -0.021 0.000 0.979 22 N CA -0.176 52.864 53.050 -0.015 0.000 0.930 22 N CB 1.044 39.524 38.487 -0.012 0.000 1.172 22 N HN 0.170 nan 8.380 nan 0.000 0.499 23 G N -0.366 108.422 108.800 -0.019 0.000 2.531 23 G HA2 0.600 4.560 3.960 -0.000 0.000 0.253 23 G HA3 0.600 4.560 3.960 -0.000 0.000 0.253 23 G C -0.113 174.778 174.900 -0.015 0.000 1.439 23 G CA 0.016 45.103 45.100 -0.022 0.000 1.056 23 G HN 0.680 nan 8.290 nan 0.000 0.555 24 T N 0.210 114.756 114.554 -0.012 0.000 2.848 24 T HA 0.468 4.818 4.350 -0.000 0.000 0.285 24 T C -0.261 174.437 174.700 -0.004 0.000 0.995 24 T CA -0.153 61.943 62.100 -0.007 0.000 0.970 24 T CB 1.638 70.503 68.868 -0.006 0.000 0.976 24 T HN 0.301 nan 8.240 nan 0.000 0.441 25 I N 2.914 123.482 120.570 -0.003 0.000 2.395 25 I HA 0.507 4.677 4.170 -0.000 0.000 0.289 25 I C -0.228 175.888 176.117 -0.001 0.000 1.023 25 I CA -0.368 60.931 61.300 -0.002 0.000 1.350 25 I CB 1.059 39.058 38.000 -0.002 0.000 1.409 25 I HN 0.273 nan 8.210 nan 0.000 0.507 26 V N 6.241 126.155 119.914 -0.001 0.000 3.160 26 V HA 0.434 4.554 4.120 -0.000 0.000 0.310 26 V C -0.668 175.425 176.094 -0.001 0.000 1.181 26 V CA -0.963 61.338 62.300 0.001 0.000 1.047 26 V CB 2.784 34.609 31.823 0.003 0.000 1.068 26 V HN 0.606 nan 8.190 nan 0.000 0.441 27 K N 1.268 121.668 120.400 -0.000 0.000 2.244 27 K HA 0.693 5.013 4.320 -0.000 0.000 0.260 27 K C -0.381 176.218 176.600 -0.001 0.000 0.951 27 K CA -0.507 55.779 56.287 -0.003 0.000 0.826 27 K CB 1.974 34.471 32.500 -0.006 0.000 1.108 27 K HN 0.927 nan 8.250 nan 0.000 0.433 28 T N -1.920 112.632 114.554 -0.003 0.000 2.708 28 T HA 0.423 4.773 4.350 -0.000 0.000 0.256 28 T C 1.144 175.842 174.700 -0.003 0.000 0.946 28 T CA -0.822 61.277 62.100 -0.002 0.000 1.039 28 T CB 0.286 69.153 68.868 -0.002 0.000 1.557 28 T HN 0.437 nan 8.240 nan 0.000 0.576 29 I N 1.081 121.649 120.570 -0.003 0.000 3.419 29 I HA 0.075 4.245 4.170 -0.000 0.000 0.286 29 I C 1.630 177.745 176.117 -0.004 0.000 1.268 29 I CA 0.859 62.157 61.300 -0.003 0.000 1.414 29 I CB -0.017 37.981 38.000 -0.002 0.000 1.074 29 I HN 0.877 nan 8.210 nan 0.000 0.457 30 T N -4.346 110.206 114.554 -0.004 0.000 3.231 30 T HA 0.291 4.641 4.350 -0.000 0.000 0.292 30 T C -0.067 174.631 174.700 -0.003 0.000 1.001 30 T CA -0.371 61.727 62.100 -0.003 0.000 0.920 30 T CB 0.370 69.237 68.868 -0.003 0.000 1.140 30 T HN -0.102 nan 8.240 nan 0.000 0.525 31 D N 1.998 122.395 120.400 -0.004 0.000 2.548 31 D HA 0.121 4.761 4.640 -0.000 0.000 0.214 31 D C -0.479 175.818 176.300 -0.005 0.000 1.345 31 D CA -0.218 53.780 54.000 -0.004 0.000 0.945 31 D CB 1.781 42.579 40.800 -0.003 0.000 1.499 31 D HN 0.271 nan 8.370 nan 0.000 0.579 32 D N 0.910 121.306 120.400 -0.005 0.000 2.363 32 D HA -0.080 4.560 4.640 -0.000 0.000 0.226 32 D C -0.043 176.254 176.300 -0.006 0.000 1.020 32 D CA 0.386 54.382 54.000 -0.007 0.000 0.892 32 D CB 0.831 41.627 40.800 -0.008 0.000 0.900 32 D HN 0.320 nan 8.370 nan 0.000 0.531 33 Q N 0.355 120.153 119.800 -0.004 0.000 2.567 33 Q HA 0.452 4.792 4.340 -0.000 0.000 0.233 33 Q C -1.473 174.526 176.000 -0.002 0.000 0.833 33 Q CA -0.220 55.581 55.803 -0.003 0.000 0.844 33 Q CB 2.110 30.846 28.738 -0.003 0.000 1.423 33 Q HN 0.195 nan 8.270 nan 0.000 0.442 34 I N 0.242 120.810 120.570 -0.002 0.000 3.074 34 I HA 0.473 4.643 4.170 -0.000 0.000 0.310 34 I C -1.351 174.765 176.117 -0.002 0.000 1.153 34 I CA -0.690 60.609 61.300 -0.002 0.000 0.993 34 I CB 2.523 40.521 38.000 -0.003 0.000 1.237 34 I HN 0.446 nan 8.210 nan 0.000 0.443 35 E N 4.195 124.394 120.200 -0.002 0.000 2.158 35 E HA 0.530 4.880 4.350 -0.000 0.000 0.271 35 E C -1.366 175.232 176.600 -0.004 0.000 0.911 35 E CA -0.675 55.723 56.400 -0.003 0.000 0.767 35 E CB 2.011 31.710 29.700 -0.002 0.000 1.120 35 E HN 0.445 nan 8.360 nan 0.000 0.405 36 V N 0.933 120.844 119.914 -0.005 0.000 2.994 36 V HA 0.421 4.541 4.120 -0.000 0.000 0.318 36 V C 1.195 177.282 176.094 -0.013 0.000 1.085 36 V CA -0.011 62.286 62.300 -0.005 0.000 0.998 36 V CB 1.169 32.992 31.823 -0.001 0.000 1.063 36 V HN 0.857 nan 8.190 nan 0.000 0.447 37 T N -1.468 113.076 114.554 -0.017 0.000 2.915 37 T HA 0.000 4.350 4.350 -0.000 0.000 0.269 37 T C 0.726 175.402 174.700 -0.040 0.000 1.071 37 T CA 1.317 63.385 62.100 -0.053 0.000 1.132 37 T CB -0.505 68.302 68.868 -0.102 0.000 0.878 37 T HN 1.159 nan 8.240 nan 0.000 0.479 38 N N 0.271 118.963 118.700 -0.013 0.000 2.555 38 N HA 0.478 5.218 4.740 -0.000 0.000 0.265 38 N C -2.052 173.460 175.510 0.003 0.000 1.135 38 N CA -0.087 52.959 53.050 -0.006 0.000 0.925 38 N CB 1.784 40.270 38.487 -0.001 0.000 1.662 38 N HN 0.418 nan 8.380 nan 0.000 0.489 39 A N 0.955 123.776 122.820 0.003 0.000 2.594 39 A HA 0.767 5.087 4.320 -0.000 0.000 0.291 39 A C -1.161 176.427 177.584 0.006 0.000 1.105 39 A CA -0.564 51.477 52.037 0.006 0.000 0.694 39 A CB 1.752 20.756 19.000 0.006 0.000 1.291 39 A HN 0.603 nan 8.150 nan 0.000 0.410 40 T N -0.165 114.395 114.554 0.009 0.000 2.893 40 T HA 0.507 4.857 4.350 -0.000 0.000 0.291 40 T C -1.240 173.468 174.700 0.012 0.000 1.028 40 T CA -0.360 61.745 62.100 0.007 0.000 0.995 40 T CB 1.327 70.197 68.868 0.003 0.000 1.051 40 T HN 0.552 nan 8.240 nan 0.000 0.470 41 E N 3.392 123.599 120.200 0.012 0.000 2.223 41 E HA 0.214 4.564 4.350 -0.000 0.000 0.282 41 E C 0.685 177.299 176.600 0.024 0.000 1.046 41 E CA -0.044 56.368 56.400 0.020 0.000 0.857 41 E CB 0.953 30.663 29.700 0.017 0.000 1.055 41 E HN 0.588 nan 8.360 nan 0.000 0.409 42 L N 2.749 124.003 121.223 0.051 0.000 2.529 42 L HA 0.111 4.451 4.340 -0.000 0.000 0.223 42 L C 0.314 177.248 176.870 0.107 0.000 1.113 42 L CA 0.213 55.093 54.840 0.068 0.000 0.861 42 L CB 0.474 42.625 42.059 0.154 0.000 1.012 42 L HN 0.136 nan 8.230 nan 0.000 0.461 43 V N 0.499 120.473 119.914 0.100 0.000 2.378 43 V HA 0.226 4.346 4.120 -0.000 0.000 0.288 43 V C 0.072 176.201 176.094 0.057 0.000 1.016 43 V CA -0.741 61.621 62.300 0.103 0.000 0.840 43 V CB 1.607 33.477 31.823 0.079 0.000 0.994 43 V HN 0.063 nan 8.190 nan 0.000 0.431 44 Q N 2.427 122.261 119.800 0.056 0.000 2.300 44 Q HA 0.198 4.537 4.340 -0.000 0.000 0.262 44 Q C 0.944 176.975 176.000 0.051 0.000 1.109 44 Q CA 0.202 56.032 55.803 0.045 0.000 0.905 44 Q CB 1.386 30.152 28.738 0.046 0.000 1.280 44 Q HN 0.913 nan 8.270 nan 0.000 0.426 45 S N 0.730 116.454 115.700 0.040 0.000 2.492 45 S HA 0.084 4.554 4.470 -0.000 0.000 0.218 45 S C 0.817 175.444 174.600 0.045 0.000 1.016 45 S CA -0.226 57.999 58.200 0.041 0.000 0.916 45 S CB 0.627 63.844 63.200 0.028 0.000 0.791 45 S HN 0.324 nan 8.310 nan 0.000 0.513 46 S N 1.242 116.965 115.700 0.039 0.000 2.537 46 S HA 0.671 5.141 4.470 -0.000 0.000 0.301 46 S C -0.439 174.184 174.600 0.039 0.000 1.092 46 S CA -0.535 57.687 58.200 0.037 0.000 1.048 46 S CB 1.676 64.892 63.200 0.028 0.000 1.053 46 S HN 0.322 nan 8.310 nan 0.000 0.501 47 S N 0.986 116.709 115.700 0.039 0.000 2.621 47 S HA 0.433 4.903 4.470 -0.000 0.000 0.302 47 S C 1.372 175.990 174.600 0.031 0.000 1.093 47 S CA 0.030 58.253 58.200 0.039 0.000 1.017 47 S CB 1.313 64.539 63.200 0.044 0.000 1.077 47 S HN 0.879 nan 8.310 nan 0.000 0.517 48 T N 0.613 115.185 114.554 0.029 0.000 2.995 48 T HA 0.230 4.580 4.350 -0.000 0.000 0.269 48 T C 1.502 176.216 174.700 0.023 0.000 1.091 48 T CA 1.450 63.564 62.100 0.024 0.000 1.128 48 T CB -0.819 68.062 68.868 0.022 0.000 0.891 48 T HN 1.903 nan 8.240 nan 0.000 0.492 49 G N 0.059 108.874 108.800 0.026 0.000 2.195 49 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.246 49 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.246 49 G C 0.134 175.048 174.900 0.023 0.000 0.984 49 G CA 0.241 45.355 45.100 0.023 0.000 0.633 49 G HN 0.860 nan 8.290 nan 0.000 0.525 50 K N -0.579 119.835 120.400 0.025 0.000 2.435 50 K HA 0.774 5.094 4.320 -0.000 0.000 0.251 50 K C -0.237 176.382 176.600 0.031 0.000 0.954 50 K CA -0.602 55.700 56.287 0.024 0.000 0.820 50 K CB 2.269 34.781 32.500 0.020 0.000 1.292 50 K HN 0.426 nan 8.250 nan 0.000 0.436 51 I N 1.333 121.923 120.570 0.032 0.000 2.304 51 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 51 I C 0.200 176.343 176.117 0.043 0.000 1.018 51 I CA -0.636 60.692 61.300 0.046 0.000 1.260 51 I CB 0.853 38.881 38.000 0.048 0.000 1.390 51 I HN 0.597 nan 8.210 nan 0.000 0.475 52 c N 4.560 123.188 118.600 0.046 0.000 2.679 52 c HA -0.048 4.522 4.570 -0.000 0.000 0.417 52 c C 1.980 176.094 174.090 0.040 0.000 1.302 52 c CA -0.221 56.127 56.329 0.033 0.000 1.973 52 c CB -0.599 41.922 42.510 0.019 0.000 2.715 52 c HN 0.940 nan 8.230 nan 0.000 0.628 53 N N 1.258 119.974 118.700 0.026 0.000 2.494 53 N HA -0.089 4.650 4.740 -0.000 0.000 0.182 53 N C 0.547 176.075 175.510 0.030 0.000 1.076 53 N CA 0.964 54.032 53.050 0.031 0.000 0.908 53 N CB -0.032 38.467 38.487 0.020 0.000 0.967 53 N HN 0.851 nan 8.380 nan 0.000 0.449 54 N N -1.350 117.350 118.700 0.001 0.000 2.423 54 N HA 0.136 4.876 4.740 -0.000 0.000 0.262 54 N C -2.321 173.134 175.510 -0.091 0.000 1.467 54 N CA -0.609 52.430 53.050 -0.018 0.000 0.847 54 N CB 0.236 38.723 38.487 0.000 0.000 1.394 54 N HN 0.065 nan 8.380 nan 0.000 0.495 55 P HA 0.059 nan 4.420 nan 0.000 0.224 55 P C -0.296 176.898 177.300 -0.178 0.000 1.157 55 P CA 1.007 63.943 63.100 -0.273 0.000 0.799 55 P CB 0.010 31.434 31.700 -0.460 0.000 0.809 56 H N -0.829 118.285 119.070 0.072 0.000 2.502 56 H HA 0.192 4.748 4.556 -0.000 0.000 0.327 56 H C 0.346 175.747 175.328 0.121 0.000 1.099 56 H CA -0.511 55.613 56.048 0.127 0.000 1.323 56 H CB 0.630 30.535 29.762 0.237 0.000 1.450 56 H HN -0.253 nan 8.280 nan 0.000 0.502 57 R N 4.024 124.678 120.500 0.256 0.000 2.357 57 R HA 0.178 4.518 4.340 -0.000 0.000 0.330 57 R C -0.016 176.406 176.300 0.202 0.000 1.102 57 R CA -0.208 56.001 56.100 0.182 0.000 0.974 57 R CB -1.982 28.410 30.300 0.153 0.000 1.002 57 R HN 0.554 nan 8.270 nan 0.000 0.463 58 I N 4.595 125.255 120.570 0.149 0.000 2.353 58 I HA 0.360 4.530 4.170 -0.000 0.000 0.293 58 I C -0.238 175.898 176.117 0.031 0.000 0.992 58 I CA -0.793 60.566 61.300 0.099 0.000 1.268 58 I CB 1.699 39.747 38.000 0.081 0.000 1.387 58 I HN 0.430 nan 8.210 nan 0.000 0.478 59 L N 7.234 128.421 121.223 -0.060 0.000 2.343 59 L HA 0.442 4.782 4.340 -0.000 0.000 0.278 59 L C -0.678 175.910 176.870 -0.469 0.000 0.996 59 L CA -0.237 54.478 54.840 -0.209 0.000 0.831 59 L CB 1.361 43.292 42.059 -0.213 0.000 1.232 59 L HN 0.409 nan 8.230 nan 0.000 0.413 60 D N 3.159 123.388 120.400 -0.286 0.000 2.347 60 D HA 0.271 4.911 4.640 -0.000 0.000 0.235 60 D C 1.149 177.273 176.300 -0.293 0.000 1.149 60 D CA 0.321 54.162 54.000 -0.265 0.000 0.850 60 D CB 1.952 42.698 40.800 -0.091 0.000 1.061 60 D HN 0.769 nan 8.370 nan 0.000 0.487 61 G N 3.938 112.392 108.800 -0.577 0.000 2.450 61 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 61 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 61 G C 1.186 175.987 174.900 -0.166 0.000 1.130 61 G CA 1.064 45.820 45.100 -0.574 0.000 0.760 61 G HN 0.730 nan 8.290 nan 0.000 0.557 62 R N -1.439 119.048 120.500 -0.021 0.000 3.768 62 R HA -0.292 4.048 4.340 -0.000 0.000 0.222 62 R C 1.756 178.090 176.300 0.057 0.000 0.589 62 R CA 2.027 58.175 56.100 0.080 0.000 1.078 62 R CB -1.612 28.819 30.300 0.218 0.000 0.882 62 R HN 0.608 nan 8.270 nan 0.000 0.602 63 A N -0.651 122.212 122.820 0.073 0.000 2.538 63 A HA 0.398 4.718 4.320 -0.000 0.000 0.269 63 A C -0.323 177.170 177.584 -0.151 0.000 1.231 63 A CA 0.046 52.094 52.037 0.018 0.000 0.948 63 A CB 0.398 19.476 19.000 0.129 0.000 1.110 63 A HN 0.350 nan 8.150 nan 0.000 0.529 64 c N 1.015 119.490 118.600 -0.208 0.000 2.411 64 c HA 0.690 5.260 4.570 -0.000 0.000 0.330 64 c C 0.908 174.833 174.090 -0.274 0.000 1.224 64 c CA -0.373 55.745 56.329 -0.351 0.000 1.770 64 c CB 1.102 43.267 42.510 -0.575 0.000 2.297 64 c HN 0.616 nan 8.230 nan 0.000 0.507 65 T N 0.339 114.756 114.554 -0.230 0.000 2.874 65 T HA 0.329 4.678 4.350 -0.000 0.000 0.281 65 T C 1.009 175.452 174.700 -0.428 0.000 0.994 65 T CA -0.609 61.362 62.100 -0.214 0.000 1.015 65 T CB 0.620 69.430 68.868 -0.097 0.000 1.028 65 T HN 0.510 nan 8.240 nan 0.000 0.523 66 L N 1.079 121.875 121.223 -0.711 0.000 2.012 66 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 66 L C 2.267 178.748 176.870 -0.649 0.000 1.073 66 L CA 1.632 55.806 54.840 -1.111 0.000 0.748 66 L CB -0.846 40.430 42.059 -1.305 0.000 0.891 66 L HN 0.721 nan 8.230 nan 0.000 0.431 67 I N 0.110 120.382 120.570 -0.498 0.000 2.069 67 I HA -0.334 3.836 4.170 -0.000 0.000 0.237 67 I C 2.260 178.169 176.117 -0.346 0.000 1.053 67 I CA 1.725 62.765 61.300 -0.432 0.000 1.311 67 I CB -1.592 36.181 38.000 -0.378 0.000 1.030 67 I HN 0.341 nan 8.210 nan 0.000 0.398 68 D N 0.810 121.067 120.400 -0.239 0.000 2.190 68 D HA -0.163 4.477 4.640 -0.000 0.000 0.200 68 D C 2.161 178.345 176.300 -0.194 0.000 0.992 68 D CA 1.563 55.452 54.000 -0.184 0.000 0.854 68 D CB -0.054 40.672 40.800 -0.124 0.000 0.936 68 D HN 0.403 nan 8.370 nan 0.000 0.462 69 A N 0.318 122.985 122.820 -0.255 0.000 1.929 69 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 69 A C 2.158 179.693 177.584 -0.082 0.000 1.176 69 A CA 0.735 52.680 52.037 -0.153 0.000 0.628 69 A CB -0.541 18.327 19.000 -0.219 0.000 0.816 69 A HN 0.260 nan 8.150 nan 0.000 0.444 70 L N -0.332 120.772 121.223 -0.198 0.000 2.056 70 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 70 L C 2.154 178.944 176.870 -0.133 0.000 1.078 70 L CA 1.635 56.347 54.840 -0.213 0.000 0.749 70 L CB -0.289 41.501 42.059 -0.447 0.000 0.901 70 L HN 0.366 nan 8.230 nan 0.000 0.433 71 L N -0.493 120.588 121.223 -0.237 0.000 2.179 71 L HA 0.139 4.479 4.340 -0.000 0.000 0.208 71 L C 1.393 178.237 176.870 -0.043 0.000 1.096 71 L CA 0.780 55.449 54.840 -0.284 0.000 0.779 71 L CB -0.653 40.987 42.059 -0.700 0.000 0.922 71 L HN 0.591 nan 8.230 nan 0.000 0.443 72 G N 0.492 109.305 108.800 0.022 0.000 2.226 72 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.176 72 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.176 72 G C -0.155 174.787 174.900 0.070 0.000 1.042 72 G CA -0.264 44.866 45.100 0.050 0.000 0.732 72 G HN 0.261 nan 8.290 nan 0.000 0.494 73 D N 0.291 120.726 120.400 0.058 0.000 2.487 73 D HA 0.168 4.808 4.640 -0.000 0.000 0.243 73 D C -0.006 176.285 176.300 -0.014 0.000 1.154 73 D CA -1.164 52.821 54.000 -0.025 0.000 0.876 73 D CB 1.094 41.880 40.800 -0.024 0.000 1.161 73 D HN 0.124 nan 8.370 nan 0.000 0.478 74 P HA -0.245 nan 4.420 nan 0.000 0.222 74 P C 1.141 178.518 177.300 0.127 0.000 1.159 74 P CA 1.901 65.047 63.100 0.077 0.000 0.920 74 P CB -0.165 31.585 31.700 0.084 0.000 0.793 75 H N -2.332 116.761 119.070 0.037 0.000 2.546 75 H HA 0.088 4.643 4.556 -0.000 0.000 0.277 75 H C 0.775 176.157 175.328 0.091 0.000 1.004 75 H CA 0.755 56.839 56.048 0.060 0.000 1.231 75 H CB -1.291 28.516 29.762 0.074 0.000 1.382 75 H HN 0.161 nan 8.280 nan 0.000 0.580 76 c N 1.746 120.171 118.600 -0.291 0.000 2.614 76 c HA 0.134 4.704 4.570 -0.000 0.000 0.299 76 c C 1.361 175.525 174.090 0.124 0.000 1.293 76 c CA -0.433 55.852 56.329 -0.073 0.000 1.713 76 c CB -0.737 41.619 42.510 -0.257 0.000 1.890 76 c HN 0.410 nan 8.230 nan 0.000 0.602 77 D N 0.617 121.051 120.400 0.057 0.000 2.269 77 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 77 D C 2.153 178.466 176.300 0.021 0.000 0.963 77 D CA 0.668 54.699 54.000 0.050 0.000 0.864 77 D CB -0.026 40.795 40.800 0.035 0.000 0.936 77 D HN 0.353 nan 8.370 nan 0.000 0.505 78 V N -0.123 119.756 119.914 -0.059 0.000 2.626 78 V HA -0.193 3.927 4.120 -0.000 0.000 0.252 78 V C 1.275 177.189 176.094 -0.299 0.000 1.067 78 V CA 1.235 63.397 62.300 -0.229 0.000 1.081 78 V CB -0.538 31.043 31.823 -0.403 0.000 0.686 78 V HN 0.042 nan 8.190 nan 0.000 0.468 79 F N 0.537 120.494 119.950 0.012 0.000 2.816 79 F HA 0.215 4.742 4.527 -0.000 0.000 0.302 79 F C 1.378 177.236 175.800 0.096 0.000 1.178 79 F CA 0.027 58.060 58.000 0.056 0.000 1.421 79 F CB -0.628 38.412 39.000 0.066 0.000 1.114 79 F HN 0.211 nan 8.300 nan 0.000 0.573 80 Q N 1.616 121.511 119.800 0.159 0.000 2.247 80 Q HA -0.084 4.256 4.340 -0.000 0.000 0.288 80 Q C 0.538 176.630 176.000 0.154 0.000 1.079 80 Q CA 0.231 56.123 55.803 0.149 0.000 0.932 80 Q CB 0.066 28.854 28.738 0.084 0.000 1.133 80 Q HN 0.320 nan 8.270 nan 0.000 0.377 81 N N 1.112 119.934 118.700 0.204 0.000 2.828 81 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 81 N C -0.379 175.247 175.510 0.193 0.000 1.044 81 N CA 0.995 54.155 53.050 0.184 0.000 0.851 81 N CB -0.368 38.186 38.487 0.112 0.000 1.136 81 N HN 0.597 nan 8.380 nan 0.000 0.572 82 E N 0.969 121.328 120.200 0.265 0.000 2.408 82 E HA 0.334 4.684 4.350 -0.000 0.000 0.259 82 E C 0.599 177.430 176.600 0.385 0.000 1.110 82 E CA 0.276 56.856 56.400 0.300 0.000 0.929 82 E CB 0.703 30.626 29.700 0.371 0.000 0.971 82 E HN 0.335 nan 8.360 nan 0.000 0.438 83 T N -0.621 114.135 114.554 0.336 0.000 2.888 83 T HA 0.832 5.182 4.350 -0.000 0.000 0.288 83 T C -1.190 173.772 174.700 0.436 0.000 1.063 83 T CA -0.821 61.410 62.100 0.218 0.000 1.010 83 T CB 0.902 69.783 68.868 0.021 0.000 1.214 83 T HN 0.672 nan 8.240 nan 0.000 0.533 84 W N -0.424 120.929 121.300 0.087 0.000 3.524 84 W HA 0.586 5.246 4.660 -0.000 0.000 0.287 84 W C -1.039 175.518 176.519 0.063 0.000 1.247 84 W CA -0.744 56.647 57.345 0.077 0.000 1.197 84 W CB 0.105 29.633 29.460 0.112 0.000 1.323 84 W HN 0.494 nan 8.180 nan 0.000 0.567 85 D N 1.051 121.608 120.400 0.261 0.000 2.277 85 D HA 0.096 4.736 4.640 -0.000 0.000 0.209 85 D C -0.339 176.097 176.300 0.227 0.000 0.970 85 D CA 1.043 55.157 54.000 0.191 0.000 0.874 85 D CB 0.728 41.682 40.800 0.256 0.000 0.982 85 D HN 0.293 nan 8.370 nan 0.000 0.504 86 L N 0.407 121.803 121.223 0.288 0.000 2.528 86 L HA 0.343 4.683 4.340 -0.000 0.000 0.267 86 L C -1.559 175.354 176.870 0.072 0.000 0.961 86 L CA -0.719 54.148 54.840 0.044 0.000 0.866 86 L CB 1.621 43.528 42.059 -0.254 0.000 1.248 86 L HN -0.258 nan 8.230 nan 0.000 0.404 87 F N 5.071 124.858 119.950 -0.271 0.000 2.384 87 F HA 0.644 5.171 4.527 -0.000 0.000 0.338 87 F C -0.288 175.309 175.800 -0.337 0.000 1.103 87 F CA -0.243 57.422 58.000 -0.559 0.000 1.157 87 F CB 1.306 39.614 39.000 -1.154 0.000 1.167 87 F HN 0.220 nan 8.300 nan 0.000 0.529 88 V N 5.709 125.436 119.914 -0.313 0.000 2.284 88 V HA 0.193 4.313 4.120 -0.000 0.000 0.274 88 V C -0.415 175.643 176.094 -0.061 0.000 1.023 88 V CA -0.765 61.455 62.300 -0.132 0.000 0.808 88 V CB 0.886 32.618 31.823 -0.152 0.000 1.035 88 V HN 0.685 nan 8.190 nan 0.000 0.445 89 E N 3.732 123.966 120.200 0.057 0.000 2.259 89 E HA 0.375 4.725 4.350 -0.000 0.000 0.281 89 E C -0.290 176.305 176.600 -0.008 0.000 1.037 89 E CA -0.633 55.789 56.400 0.038 0.000 0.854 89 E CB 1.191 30.891 29.700 0.001 0.000 1.051 89 E HN 0.390 nan 8.360 nan 0.000 0.409 90 R N 0.791 121.284 120.500 -0.012 0.000 2.500 90 R HA 0.050 4.390 4.340 -0.000 0.000 0.275 90 R C 1.330 177.634 176.300 0.008 0.000 1.051 90 R CA -0.034 56.065 56.100 -0.002 0.000 1.088 90 R CB 0.808 31.112 30.300 0.007 0.000 1.063 90 R HN 0.599 nan 8.270 nan 0.000 0.511 91 S N 1.225 116.932 115.700 0.012 0.000 2.399 91 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 91 S C 0.616 175.237 174.600 0.035 0.000 1.022 91 S CA 1.190 59.399 58.200 0.015 0.000 0.983 91 S CB -0.178 63.029 63.200 0.011 0.000 0.803 91 S HN 0.658 nan 8.310 nan 0.000 0.480 92 N N 1.657 120.389 118.700 0.053 0.000 2.327 92 N HA 0.417 5.157 4.740 -0.000 0.000 0.231 92 N C -0.065 175.538 175.510 0.155 0.000 1.130 92 N CA -0.030 53.076 53.050 0.093 0.000 0.845 92 N CB 0.449 38.990 38.487 0.089 0.000 1.073 92 N HN 0.525 nan 8.380 nan 0.000 0.496 93 A N 1.063 123.945 122.820 0.104 0.000 2.332 93 A HA 0.543 4.863 4.320 -0.000 0.000 0.258 93 A C -0.286 177.389 177.584 0.150 0.000 1.087 93 A CA -0.087 51.995 52.037 0.074 0.000 0.802 93 A CB 0.121 19.112 19.000 -0.016 0.000 1.042 93 A HN 0.341 nan 8.150 nan 0.000 0.489 94 F N -1.215 118.805 119.950 0.116 0.000 2.685 94 F HA 0.778 5.305 4.527 -0.000 0.000 0.315 94 F C -0.387 175.522 175.800 0.181 0.000 1.126 94 F CA -0.943 57.113 58.000 0.093 0.000 0.950 94 F CB 1.182 40.196 39.000 0.024 0.000 1.360 94 F HN 0.309 nan 8.300 nan 0.000 0.469 95 S N 0.677 116.561 115.700 0.308 0.000 2.454 95 S HA 0.371 4.841 4.470 -0.000 0.000 0.306 95 S C -0.449 174.364 174.600 0.354 0.000 1.100 95 S CA -0.744 57.632 58.200 0.294 0.000 1.087 95 S CB 1.136 64.519 63.200 0.306 0.000 1.019 95 S HN 0.811 nan 8.310 nan 0.000 0.480 96 N N 0.729 119.601 118.700 0.287 0.000 2.365 96 N HA 0.268 5.008 4.740 -0.000 0.000 0.257 96 N C -0.331 175.235 175.510 0.093 0.000 1.287 96 N CA -0.047 53.118 53.050 0.191 0.000 0.882 96 N CB 0.391 38.974 38.487 0.161 0.000 1.250 96 N HN 0.544 nan 8.380 nan 0.000 0.507 97 c N -0.460 118.171 118.600 0.051 0.000 3.018 97 c HA 0.451 5.021 4.570 -0.000 0.000 0.393 97 c C -0.265 173.794 174.090 -0.050 0.000 2.195 97 c CA -0.594 55.651 56.329 -0.139 0.000 1.696 97 c CB 0.214 42.397 42.510 -0.545 0.000 2.455 97 c HN 0.375 nan 8.230 nan 0.000 0.478 98 Y N 2.122 122.257 120.300 -0.275 0.000 2.511 98 Y HA 0.272 4.822 4.550 -0.000 0.000 0.332 98 Y C -1.946 174.105 175.900 0.252 0.000 1.177 98 Y CA -0.866 57.255 58.100 0.035 0.000 1.422 98 Y CB 0.339 38.869 38.460 0.118 0.000 1.271 98 Y HN 0.473 nan 8.280 nan 0.000 0.550 99 P HA -0.041 nan 4.420 nan 0.000 0.257 99 P C -1.677 175.811 177.300 0.314 0.000 1.189 99 P CA 0.994 64.113 63.100 0.033 0.000 0.780 99 P CB -0.353 31.229 31.700 -0.197 0.000 0.772 100 Y N 1.175 121.580 120.300 0.175 0.000 2.633 100 Y HA 0.804 5.354 4.550 -0.000 0.000 0.339 100 Y C -0.880 175.069 175.900 0.082 0.000 1.045 100 Y CA -1.593 56.605 58.100 0.164 0.000 1.098 100 Y CB 1.818 40.352 38.460 0.124 0.000 1.296 100 Y HN 0.206 nan 8.280 nan 0.000 0.494 101 D N 0.983 121.441 120.400 0.097 0.000 2.970 101 D HA 0.458 5.098 4.640 -0.000 0.000 0.230 101 D C -1.831 174.493 176.300 0.039 0.000 1.276 101 D CA -0.323 53.657 54.000 -0.032 0.000 0.910 101 D CB 1.502 42.299 40.800 -0.007 0.000 1.590 101 D HN 0.706 nan 8.370 nan 0.000 0.551 102 I N 4.163 124.761 120.570 0.048 0.000 2.390 102 I HA 0.340 4.510 4.170 -0.000 0.000 0.283 102 I C -2.178 173.925 176.117 -0.024 0.000 1.016 102 I CA -2.117 59.187 61.300 0.006 0.000 1.151 102 I CB 1.724 39.793 38.000 0.116 0.000 1.293 102 I HN 0.197 nan 8.210 nan 0.000 0.458 103 P HA 0.055 nan 4.420 nan 0.000 0.266 103 P C -0.154 177.164 177.300 0.030 0.000 1.215 103 P CA 0.477 63.528 63.100 -0.081 0.000 0.763 103 P CB 0.322 31.922 31.700 -0.165 0.000 0.806 104 D N 1.694 122.140 120.400 0.076 0.000 2.873 104 D HA -0.253 4.387 4.640 -0.000 0.000 0.228 104 D C 0.449 176.817 176.300 0.112 0.000 1.122 104 D CA 0.492 54.571 54.000 0.132 0.000 0.758 104 D CB -1.786 39.149 40.800 0.225 0.000 1.094 104 D HN 0.440 nan 8.370 nan 0.000 0.434 105 Y N 0.320 120.588 120.300 -0.053 0.000 2.069 105 Y HA -0.296 4.254 4.550 -0.000 0.000 0.278 105 Y C 2.265 178.077 175.900 -0.146 0.000 1.175 105 Y CA 3.267 61.302 58.100 -0.109 0.000 1.134 105 Y CB -0.559 37.843 38.460 -0.098 0.000 0.965 105 Y HN 0.239 nan 8.280 nan 0.000 0.498 106 A N -0.677 122.239 122.820 0.161 0.000 1.917 106 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 106 A C 2.385 179.907 177.584 -0.104 0.000 1.182 106 A CA 2.338 54.403 52.037 0.047 0.000 0.633 106 A CB -1.238 17.794 19.000 0.053 0.000 0.819 106 A HN 0.546 nan 8.150 nan 0.000 0.448 107 S N -0.784 114.856 115.700 -0.101 0.000 2.383 107 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 107 S C 1.828 176.174 174.600 -0.423 0.000 1.026 107 S CA 1.281 59.386 58.200 -0.157 0.000 0.981 107 S CB -0.369 62.841 63.200 0.017 0.000 0.818 107 S HN 0.470 nan 8.310 nan 0.000 0.472 108 L N 2.194 123.024 121.223 -0.654 0.000 2.027 108 L HA 0.053 4.392 4.340 -0.000 0.000 0.206 108 L C 2.325 178.814 176.870 -0.636 0.000 1.074 108 L CA 1.706 55.999 54.840 -0.911 0.000 0.745 108 L CB -0.595 40.914 42.059 -0.916 0.000 0.898 108 L HN 0.129 nan 8.230 nan 0.000 0.433 109 R N -1.251 118.904 120.500 -0.575 0.000 2.105 109 R HA -0.178 4.162 4.340 -0.000 0.000 0.239 109 R C 2.485 178.590 176.300 -0.326 0.000 1.135 109 R CA 1.582 57.391 56.100 -0.484 0.000 0.967 109 R CB -0.321 29.723 30.300 -0.428 0.000 0.861 109 R HN 0.533 nan 8.270 nan 0.000 0.442 110 S N 0.515 116.055 115.700 -0.268 0.000 2.357 110 S HA -0.109 4.361 4.470 -0.000 0.000 0.221 110 S C 1.995 176.499 174.600 -0.160 0.000 1.031 110 S CA 1.267 59.364 58.200 -0.173 0.000 0.982 110 S CB -0.203 62.923 63.200 -0.124 0.000 0.853 110 S HN 0.404 nan 8.310 nan 0.000 0.458 111 L N 0.649 121.736 121.223 -0.226 0.000 2.141 111 L HA 0.193 4.533 4.340 -0.000 0.000 0.209 111 L C 2.142 178.910 176.870 -0.171 0.000 1.094 111 L CA 1.242 55.969 54.840 -0.188 0.000 0.763 111 L CB -1.030 40.888 42.059 -0.235 0.000 0.908 111 L HN 0.162 nan 8.230 nan 0.000 0.437 112 V N 0.720 120.501 119.914 -0.223 0.000 2.407 112 V HA -0.091 4.029 4.120 -0.000 0.000 0.245 112 V C 3.045 179.194 176.094 0.093 0.000 1.041 112 V CA 1.445 63.666 62.300 -0.132 0.000 1.040 112 V CB -1.134 30.551 31.823 -0.230 0.000 0.671 112 V HN 0.584 nan 8.190 nan 0.000 0.455 113 A N -0.529 122.331 122.820 0.066 0.000 1.908 113 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 113 A C 2.544 180.262 177.584 0.223 0.000 1.181 113 A CA 2.370 54.563 52.037 0.259 0.000 0.627 113 A CB -0.809 18.198 19.000 0.011 0.000 0.818 113 A HN 0.451 nan 8.150 nan 0.000 0.445 114 S N -0.985 114.738 115.700 0.040 0.000 2.402 114 S HA -0.112 4.358 4.470 -0.000 0.000 0.229 114 S C 2.304 176.861 174.600 -0.073 0.000 1.021 114 S CA 1.599 59.794 58.200 -0.008 0.000 0.974 114 S CB -0.361 62.824 63.200 -0.025 0.000 0.800 114 S HN 0.655 nan 8.310 nan 0.000 0.484 115 S N 0.170 115.807 115.700 -0.104 0.000 2.383 115 S HA 0.090 4.560 4.470 -0.000 0.000 0.227 115 S C 1.411 175.787 174.600 -0.372 0.000 1.026 115 S CA 1.477 59.574 58.200 -0.171 0.000 0.981 115 S CB -0.842 62.279 63.200 -0.130 0.000 0.818 115 S HN 1.092 nan 8.310 nan 0.000 0.472 116 G N 0.577 108.985 108.800 -0.654 0.000 2.249 116 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.273 116 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.273 116 G C 0.148 174.064 174.900 -1.640 0.000 1.036 116 G CA 0.757 44.843 45.100 -1.690 0.000 0.824 116 G HN 0.941 nan 8.290 nan 0.000 0.504 117 T N -1.215 112.685 114.554 -1.090 0.000 2.982 117 T HA 0.557 4.907 4.350 -0.000 0.000 0.321 117 T C 0.320 175.034 174.700 0.023 0.000 1.229 117 T CA -0.648 61.201 62.100 -0.419 0.000 1.044 117 T CB 1.064 69.802 68.868 -0.217 0.000 1.184 117 T HN 0.402 nan 8.240 nan 0.000 0.477 118 L N 2.552 123.936 121.223 0.269 0.000 3.066 118 L HA 0.291 4.631 4.340 -0.000 0.000 0.265 118 L C 0.653 177.768 176.870 0.408 0.000 1.232 118 L CA -0.284 54.834 54.840 0.463 0.000 1.031 118 L CB 0.705 43.062 42.059 0.497 0.000 1.379 118 L HN 0.533 nan 8.230 nan 0.000 0.563 119 E N 0.965 121.305 120.200 0.234 0.000 2.271 119 E HA -0.050 4.300 4.350 -0.000 0.000 0.255 119 E C -0.565 176.045 176.600 0.017 0.000 1.177 119 E CA -0.012 56.451 56.400 0.105 0.000 0.946 119 E CB -0.130 29.578 29.700 0.013 0.000 1.009 119 E HN 0.150 nan 8.360 nan 0.000 0.451 120 F N 3.467 123.279 119.950 -0.230 0.000 2.404 120 F HA 0.430 4.957 4.527 -0.000 0.000 0.358 120 F C -0.023 175.522 175.800 -0.425 0.000 1.120 120 F CA -1.017 56.640 58.000 -0.572 0.000 1.144 120 F CB 0.450 39.077 39.000 -0.622 0.000 1.133 120 F HN 0.363 nan 8.300 nan 0.000 0.495 121 I N 5.865 125.732 120.570 -1.172 0.000 2.321 121 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 121 I C -0.023 175.475 176.117 -1.032 0.000 0.998 121 I CA -0.448 60.294 61.300 -0.930 0.000 1.227 121 I CB 1.469 38.870 38.000 -0.998 0.000 1.368 121 I HN 0.507 nan 8.210 nan 0.000 0.466 122 T N 6.173 120.436 114.554 -0.485 0.000 2.794 122 T HA 0.217 4.567 4.350 -0.000 0.000 0.296 122 T C 0.022 174.669 174.700 -0.088 0.000 0.949 122 T CA -0.295 61.699 62.100 -0.177 0.000 1.101 122 T CB 0.573 69.492 68.868 0.085 0.000 0.905 122 T HN 0.511 nan 8.240 nan 0.000 0.516 123 E N 1.003 121.231 120.200 0.046 0.000 2.259 123 E HA 0.540 4.890 4.350 -0.000 0.000 0.257 123 E C 0.593 177.211 176.600 0.030 0.000 0.998 123 E CA -0.960 55.453 56.400 0.022 0.000 0.866 123 E CB 0.976 30.688 29.700 0.020 0.000 1.220 123 E HN 0.657 nan 8.360 nan 0.000 0.415 124 G N 1.337 110.061 108.800 -0.127 0.000 3.506 124 G HA2 0.219 4.179 3.960 -0.000 0.000 0.268 124 G HA3 0.219 4.179 3.960 -0.000 0.000 0.268 124 G C -0.689 174.077 174.900 -0.223 0.000 0.959 124 G CA -0.294 44.743 45.100 -0.105 0.000 1.823 124 G HN 0.202 nan 8.290 nan 0.000 0.615 125 F N 1.127 121.044 119.950 -0.055 0.000 2.518 125 F HA 0.224 4.751 4.527 -0.000 0.000 0.359 125 F C 1.687 177.160 175.800 -0.545 0.000 1.118 125 F CA 0.295 58.106 58.000 -0.316 0.000 1.287 125 F CB 1.394 40.299 39.000 -0.159 0.000 1.132 125 F HN 0.223 nan 8.300 nan 0.000 0.587 126 T N 0.418 114.603 114.554 -0.614 0.000 3.471 126 T HA 0.224 4.574 4.350 -0.000 0.000 0.355 126 T C -0.874 173.494 174.700 -0.553 0.000 1.775 126 T CA -0.654 61.156 62.100 -0.484 0.000 1.305 126 T CB -0.902 67.762 68.868 -0.339 0.000 1.171 126 T HN 0.467 nan 8.240 nan 0.000 0.776 127 W N 2.409 123.757 121.300 0.080 0.000 2.085 127 W HA 0.350 5.010 4.660 -0.000 0.000 0.392 127 W C 0.069 176.578 176.519 -0.017 0.000 0.862 127 W CA -1.116 56.244 57.345 0.025 0.000 1.542 127 W CB -0.056 29.417 29.460 0.022 0.000 1.672 127 W HN 0.294 nan 8.180 nan 0.000 0.309 128 T N 1.754 116.369 114.554 0.102 0.000 2.729 128 T HA 0.454 4.804 4.350 -0.000 0.000 0.296 128 T C 1.046 175.759 174.700 0.021 0.000 0.928 128 T CA 0.455 62.581 62.100 0.044 0.000 1.045 128 T CB 1.088 69.959 68.868 0.004 0.000 0.902 128 T HN 0.741 nan 8.240 nan 0.000 0.500 129 G N 2.050 110.850 108.800 -0.002 0.000 2.192 129 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.193 129 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.193 129 G C 0.055 174.893 174.900 -0.104 0.000 0.999 129 G CA -0.086 44.987 45.100 -0.045 0.000 0.659 129 G HN 1.151 nan 8.290 nan 0.000 0.503 130 V N -2.847 117.012 119.914 -0.093 0.000 3.156 130 V HA 0.960 5.080 4.120 -0.000 0.000 0.311 130 V C 0.043 176.100 176.094 -0.061 0.000 1.208 130 V CA -0.413 61.800 62.300 -0.145 0.000 1.063 130 V CB 1.562 33.205 31.823 -0.300 0.000 1.098 130 V HN 0.359 nan 8.190 nan 0.000 0.452 131 T N 2.103 116.614 114.554 -0.073 0.000 2.749 131 T HA 0.528 4.878 4.350 -0.000 0.000 0.287 131 T C -0.250 174.409 174.700 -0.068 0.000 0.970 131 T CA -0.217 61.845 62.100 -0.062 0.000 0.980 131 T CB 0.993 69.807 68.868 -0.090 0.000 0.924 131 T HN 0.794 nan 8.240 nan 0.000 0.456 132 Q N 1.698 121.478 119.800 -0.034 0.000 2.199 132 Q HA 0.404 4.744 4.340 -0.000 0.000 0.205 132 Q C -0.086 175.888 176.000 -0.042 0.000 1.001 132 Q CA -1.195 54.589 55.803 -0.032 0.000 1.019 132 Q CB 0.521 29.285 28.738 0.045 0.000 1.132 132 Q HN 0.542 nan 8.270 nan 0.000 0.530 133 N N 0.091 118.783 118.700 -0.014 0.000 2.641 133 N HA -0.139 4.601 4.740 -0.000 0.000 0.267 133 N C -0.744 174.720 175.510 -0.077 0.000 1.087 133 N CA 0.929 53.980 53.050 0.000 0.000 0.731 133 N CB -1.256 37.248 38.487 0.029 0.000 0.886 133 N HN 0.765 nan 8.380 nan 0.000 0.547 134 G N -0.994 107.716 108.800 -0.149 0.000 2.476 134 G HA2 0.711 4.671 3.960 -0.000 0.000 0.286 134 G HA3 0.711 4.671 3.960 -0.000 0.000 0.286 134 G C 0.536 175.305 174.900 -0.219 0.000 1.177 134 G CA 0.203 45.104 45.100 -0.331 0.000 0.870 134 G HN 0.540 nan 8.290 nan 0.000 0.528 135 G N -1.622 107.046 108.800 -0.220 0.000 2.663 135 G HA2 0.665 4.625 3.960 -0.000 0.000 0.299 135 G HA3 0.665 4.625 3.960 -0.000 0.000 0.299 135 G C -1.180 173.769 174.900 0.082 0.000 1.372 135 G CA 0.389 45.530 45.100 0.069 0.000 0.781 135 G HN 1.276 nan 8.290 nan 0.000 0.491 136 S N -2.096 113.741 115.700 0.228 0.000 2.656 136 S HA 0.569 5.039 4.470 -0.000 0.000 0.273 136 S C 1.066 175.761 174.600 0.159 0.000 1.168 136 S CA 0.698 59.041 58.200 0.239 0.000 0.817 136 S CB 1.221 64.759 63.200 0.563 0.000 1.146 136 S HN 1.695 nan 8.310 nan 0.000 0.475 137 S N 0.951 116.716 115.700 0.109 0.000 2.593 137 S HA 0.254 4.724 4.470 -0.000 0.000 0.217 137 S C 1.314 175.949 174.600 0.059 0.000 0.966 137 S CA 0.496 58.731 58.200 0.059 0.000 0.914 137 S CB -0.139 63.073 63.200 0.019 0.000 0.776 137 S HN 1.037 nan 8.310 nan 0.000 0.523 138 A N -0.289 122.592 122.820 0.101 0.000 2.218 138 A HA 0.359 4.679 4.320 -0.000 0.000 0.209 138 A C 1.212 178.835 177.584 0.065 0.000 1.168 138 A CA 0.217 52.289 52.037 0.058 0.000 0.804 138 A CB -0.589 18.417 19.000 0.010 0.000 0.834 138 A HN 0.644 nan 8.150 nan 0.000 0.482 139 c N 1.741 120.395 118.600 0.090 0.000 3.359 139 c HA 0.315 4.885 4.570 -0.000 0.000 0.194 139 c C -0.119 174.000 174.090 0.049 0.000 1.659 139 c CA -1.130 55.219 56.329 0.033 0.000 1.338 139 c CB -1.326 41.169 42.510 -0.026 0.000 2.109 139 c HN 0.342 nan 8.230 nan 0.000 0.518 140 K N 1.807 122.237 120.400 0.050 0.000 2.484 140 K HA 0.031 4.351 4.320 -0.000 0.000 0.280 140 K C 0.077 176.706 176.600 0.049 0.000 1.013 140 K CA 0.537 56.852 56.287 0.047 0.000 1.029 140 K CB 0.619 33.142 32.500 0.038 0.000 0.902 140 K HN 0.543 nan 8.250 nan 0.000 0.481 141 R N 1.575 122.105 120.500 0.049 0.000 2.363 141 R HA 0.223 4.563 4.340 -0.000 0.000 0.297 141 R C 0.131 176.457 176.300 0.043 0.000 1.208 141 R CA 0.358 56.488 56.100 0.050 0.000 1.121 141 R CB 0.466 30.797 30.300 0.052 0.000 1.124 141 R HN 0.950 nan 8.270 nan 0.000 0.561 142 G N 4.246 113.071 108.800 0.042 0.000 2.562 142 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.250 142 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.250 142 G C -1.708 173.210 174.900 0.029 0.000 1.269 142 G CA -0.378 44.742 45.100 0.034 0.000 0.919 142 G HN 0.476 nan 8.290 nan 0.000 0.574 143 P HA 0.238 nan 4.420 nan 0.000 0.218 143 P C 1.211 178.524 177.300 0.020 0.000 1.149 143 P CA 2.017 65.128 63.100 0.019 0.000 0.817 143 P CB -0.122 31.587 31.700 0.015 0.000 0.785 144 A N -0.194 122.639 122.820 0.023 0.000 2.296 144 A HA 0.254 4.574 4.320 -0.000 0.000 0.264 144 A C 0.295 177.898 177.584 0.031 0.000 1.097 144 A CA -0.350 51.701 52.037 0.022 0.000 0.811 144 A CB -0.137 18.875 19.000 0.021 0.000 1.072 144 A HN -0.015 nan 8.150 nan 0.000 0.495 145 N N 0.219 118.936 118.700 0.029 0.000 2.430 145 N HA 0.450 5.190 4.740 -0.000 0.000 0.265 145 N C 0.258 175.808 175.510 0.068 0.000 1.100 145 N CA 0.633 53.710 53.050 0.046 0.000 0.961 145 N CB 1.321 39.825 38.487 0.027 0.000 1.075 145 N HN 0.821 nan 8.380 nan 0.000 0.478 146 G N 0.198 109.059 108.800 0.101 0.000 3.175 146 G HA2 0.746 4.706 3.960 -0.000 0.000 0.255 146 G HA3 0.746 4.706 3.960 -0.000 0.000 0.255 146 G C -1.457 173.593 174.900 0.249 0.000 1.352 146 G CA -0.225 44.956 45.100 0.134 0.000 1.037 146 G HN 0.377 nan 8.290 nan 0.000 0.556 147 F N -2.086 117.864 119.950 -0.001 0.000 2.831 147 F HA 0.651 5.178 4.527 -0.000 0.000 0.318 147 F C -1.104 174.645 175.800 -0.085 0.000 1.174 147 F CA -1.824 56.152 58.000 -0.040 0.000 0.918 147 F CB 0.874 39.941 39.000 0.111 0.000 1.364 147 F HN 0.409 nan 8.300 nan 0.000 0.475 148 F N 1.938 121.569 119.950 -0.532 0.000 2.602 148 F HA 0.105 4.632 4.527 -0.000 0.000 0.367 148 F C 1.781 177.527 175.800 -0.090 0.000 1.126 148 F CA 1.042 58.819 58.000 -0.371 0.000 1.321 148 F CB 0.556 39.193 39.000 -0.605 0.000 1.094 148 F HN 0.491 nan 8.300 nan 0.000 0.594 149 S N 2.226 117.976 115.700 0.083 0.000 2.368 149 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 149 S C 1.704 176.266 174.600 -0.063 0.000 1.029 149 S CA 0.692 58.907 58.200 0.025 0.000 0.988 149 S CB -0.066 63.122 63.200 -0.021 0.000 0.838 149 S HN 0.581 nan 8.310 nan 0.000 0.462 150 R N 1.198 121.595 120.500 -0.173 0.000 2.320 150 R HA 0.483 4.823 4.340 -0.000 0.000 0.211 150 R C -0.157 176.126 176.300 -0.028 0.000 0.931 150 R CA -0.059 55.795 56.100 -0.410 0.000 1.071 150 R CB -1.000 28.880 30.300 -0.700 0.000 1.025 150 R HN 0.477 nan 8.270 nan 0.000 0.495 151 L N 0.176 121.476 121.223 0.127 0.000 2.319 151 L HA 0.433 4.772 4.340 -0.000 0.000 0.267 151 L C -0.013 177.068 176.870 0.351 0.000 1.011 151 L CA -0.926 54.076 54.840 0.270 0.000 0.818 151 L CB 1.675 43.923 42.059 0.316 0.000 1.316 151 L HN -0.157 nan 8.230 nan 0.000 0.432 152 N N 1.225 120.064 118.700 0.231 0.000 2.623 152 N HA 0.118 4.858 4.740 -0.000 0.000 0.256 152 N C -1.449 174.052 175.510 -0.015 0.000 1.045 152 N CA -0.485 52.618 53.050 0.088 0.000 0.863 152 N CB 0.968 39.440 38.487 -0.024 0.000 1.182 152 N HN 0.423 nan 8.380 nan 0.000 0.523 153 W N 6.327 127.399 121.300 -0.379 0.000 2.529 153 W HA 0.270 4.930 4.660 -0.000 0.000 0.319 153 W C -0.728 175.606 176.519 -0.308 0.000 1.362 153 W CA -0.648 56.387 57.345 -0.518 0.000 1.348 153 W CB -0.104 28.738 29.460 -1.028 0.000 1.403 153 W HN 0.360 nan 8.180 nan 0.000 0.519 154 L N 7.103 128.438 121.223 0.187 0.000 2.334 154 L HA 0.540 4.880 4.340 -0.000 0.000 0.277 154 L C 0.874 177.903 176.870 0.266 0.000 1.075 154 L CA -0.345 54.541 54.840 0.076 0.000 0.804 154 L CB 1.267 43.302 42.059 -0.040 0.000 1.174 154 L HN 0.366 nan 8.230 nan 0.000 0.438 155 T N -1.466 113.158 114.554 0.118 0.000 2.696 155 T HA 0.385 4.735 4.350 -0.000 0.000 0.291 155 T C -0.730 174.057 174.700 0.145 0.000 1.095 155 T CA -1.257 60.929 62.100 0.144 0.000 1.026 155 T CB 1.441 70.176 68.868 -0.222 0.000 1.390 155 T HN 0.562 nan 8.240 nan 0.000 0.513 156 K N 0.199 120.684 120.400 0.143 0.000 2.414 156 K HA 0.547 4.867 4.320 -0.000 0.000 0.272 156 K C -0.242 176.354 176.600 -0.008 0.000 0.993 156 K CA -0.460 55.898 56.287 0.117 0.000 0.964 156 K CB 0.622 33.177 32.500 0.090 0.000 0.925 156 K HN 0.510 nan 8.250 nan 0.000 0.487 157 S N 1.566 117.254 115.700 -0.019 0.000 2.536 157 S HA 0.152 4.622 4.470 -0.000 0.000 0.287 157 S C -1.020 173.572 174.600 -0.014 0.000 1.101 157 S CA -0.683 57.499 58.200 -0.031 0.000 0.950 157 S CB 0.791 63.966 63.200 -0.043 0.000 1.056 157 S HN 0.812 nan 8.310 nan 0.000 0.481 158 E N 2.321 122.513 120.200 -0.014 0.000 2.149 158 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 158 E C -0.197 176.406 176.600 0.004 0.000 1.384 158 E CA 0.712 57.108 56.400 -0.006 0.000 0.698 158 E CB -1.685 28.012 29.700 -0.006 0.000 1.086 158 E HN 0.805 nan 8.360 nan 0.000 0.338 159 S N -2.736 112.967 115.700 0.006 0.000 3.641 159 S HA -0.159 4.311 4.470 -0.000 0.000 0.346 159 S C -0.137 174.485 174.600 0.038 0.000 1.074 159 S CA 0.825 59.035 58.200 0.017 0.000 1.026 159 S CB -1.022 62.184 63.200 0.011 0.000 0.908 159 S HN 0.992 nan 8.310 nan 0.000 0.479 160 A N 0.020 122.873 122.820 0.055 0.000 2.601 160 A HA 0.762 5.081 4.320 -0.000 0.000 0.291 160 A C -1.573 176.101 177.584 0.150 0.000 1.075 160 A CA -0.684 51.407 52.037 0.090 0.000 0.671 160 A CB 1.092 20.128 19.000 0.060 0.000 1.277 160 A HN 0.739 nan 8.150 nan 0.000 0.417 161 Y N 1.342 121.675 120.300 0.054 0.000 2.333 161 Y HA 0.530 5.080 4.550 -0.000 0.000 0.324 161 Y C -2.670 173.270 175.900 0.068 0.000 1.033 161 Y CA -1.792 56.353 58.100 0.076 0.000 1.224 161 Y CB 1.924 40.455 38.460 0.118 0.000 1.120 161 Y HN 0.546 nan 8.280 nan 0.000 0.457 162 P HA -0.030 nan 4.420 nan 0.000 0.267 162 P C -0.830 176.570 177.300 0.166 0.000 1.201 162 P CA 0.003 63.147 63.100 0.073 0.000 0.775 162 P CB 0.718 32.407 31.700 -0.019 0.000 0.854 163 V N 4.785 124.772 119.914 0.122 0.000 2.326 163 V HA 0.031 4.151 4.120 -0.000 0.000 0.249 163 V C 0.618 176.774 176.094 0.104 0.000 1.114 163 V CA 0.085 62.457 62.300 0.120 0.000 1.028 163 V CB -1.040 30.827 31.823 0.073 0.000 1.170 163 V HN 0.364 nan 8.190 nan 0.000 0.494 164 L N 4.269 125.581 121.223 0.148 0.000 2.485 164 L HA 0.244 4.584 4.340 -0.000 0.000 0.275 164 L C 0.419 177.355 176.870 0.110 0.000 1.207 164 L CA 0.348 55.281 54.840 0.155 0.000 0.855 164 L CB 0.163 42.383 42.059 0.268 0.000 1.114 164 L HN 0.653 nan 8.230 nan 0.000 0.485 165 N N 1.946 120.692 118.700 0.076 0.000 2.699 165 N HA 0.427 5.167 4.740 -0.000 0.000 0.271 165 N C -1.734 173.769 175.510 -0.011 0.000 1.216 165 N CA -0.308 52.758 53.050 0.027 0.000 0.844 165 N CB 1.389 39.881 38.487 0.009 0.000 1.462 165 N HN 0.214 nan 8.380 nan 0.000 0.555 166 V N 2.072 121.975 119.914 -0.017 0.000 2.656 166 V HA 0.629 4.749 4.120 -0.000 0.000 0.307 166 V C -0.379 175.689 176.094 -0.043 0.000 1.051 166 V CA -0.502 61.750 62.300 -0.080 0.000 0.893 166 V CB 2.048 33.757 31.823 -0.189 0.000 0.999 166 V HN 0.678 nan 8.190 nan 0.000 0.426 167 T N 4.690 119.192 114.554 -0.086 0.000 2.829 167 T HA 0.699 5.049 4.350 -0.000 0.000 0.280 167 T C -0.548 174.072 174.700 -0.134 0.000 0.999 167 T CA -0.405 61.645 62.100 -0.083 0.000 0.983 167 T CB 1.577 70.395 68.868 -0.083 0.000 0.968 167 T HN 0.488 nan 8.240 nan 0.000 0.446 168 M N 3.814 123.347 119.600 -0.111 0.000 2.031 168 M HA 0.419 4.898 4.480 -0.000 0.000 0.273 168 M C -3.010 173.252 176.300 -0.065 0.000 0.904 168 M CA -2.345 52.861 55.300 -0.157 0.000 0.963 168 M CB 1.350 33.818 32.600 -0.220 0.000 1.707 168 M HN 0.171 nan 8.290 nan 0.000 0.427 169 P HA 0.146 nan 4.420 nan 0.000 0.266 169 P C -1.020 176.260 177.300 -0.033 0.000 1.195 169 P CA 0.153 63.225 63.100 -0.046 0.000 0.768 169 P CB 0.445 32.106 31.700 -0.065 0.000 0.838 170 N N 2.566 121.233 118.700 -0.055 0.000 2.699 170 N HA 0.119 4.859 4.740 -0.000 0.000 0.232 170 N C -0.517 174.900 175.510 -0.155 0.000 1.027 170 N CA -0.104 52.869 53.050 -0.129 0.000 0.920 170 N CB -0.763 37.638 38.487 -0.144 0.000 1.148 170 N HN 0.218 nan 8.380 nan 0.000 0.509 171 N N 1.976 120.587 118.700 -0.149 0.000 2.455 171 N HA 0.116 4.855 4.740 -0.000 0.000 0.258 171 N C -1.009 174.399 175.510 -0.171 0.000 1.158 171 N CA -0.279 52.694 53.050 -0.127 0.000 0.893 171 N CB 0.469 38.906 38.487 -0.084 0.000 1.173 171 N HN 0.481 nan 8.380 nan 0.000 0.503 172 D N -1.171 119.052 120.400 -0.295 0.000 2.497 172 D HA 0.057 4.697 4.640 -0.000 0.000 0.243 172 D C 0.762 176.855 176.300 -0.345 0.000 1.039 172 D CA -0.314 53.438 54.000 -0.414 0.000 1.052 172 D CB 1.019 41.231 40.800 -0.980 0.000 1.344 172 D HN 0.176 nan 8.370 nan 0.000 0.553 173 N N -0.994 117.562 118.700 -0.240 0.000 2.336 173 N HA 0.089 4.829 4.740 -0.000 0.000 0.189 173 N C 0.217 175.720 175.510 -0.012 0.000 1.113 173 N CA -0.172 52.832 53.050 -0.077 0.000 0.858 173 N CB -0.350 38.156 38.487 0.033 0.000 0.970 173 N HN 0.371 nan 8.380 nan 0.000 0.471 174 F N -1.564 118.357 119.950 -0.047 0.000 2.618 174 F HA 0.763 5.290 4.527 -0.000 0.000 0.332 174 F C -0.589 175.153 175.800 -0.096 0.000 1.061 174 F CA -1.875 56.092 58.000 -0.055 0.000 0.974 174 F CB 0.502 39.476 39.000 -0.042 0.000 1.310 174 F HN -0.234 nan 8.300 nan 0.000 0.491 175 D N 1.072 121.593 120.400 0.203 0.000 2.302 175 D HA 0.287 4.927 4.640 -0.000 0.000 0.248 175 D C -0.759 175.575 176.300 0.056 0.000 1.094 175 D CA -0.218 53.823 54.000 0.069 0.000 0.897 175 D CB 1.363 42.213 40.800 0.084 0.000 1.200 175 D HN 0.477 nan 8.370 nan 0.000 0.429 176 K N 1.201 121.523 120.400 -0.130 0.000 2.206 176 K HA 0.404 4.724 4.320 -0.000 0.000 0.264 176 K C -0.688 175.868 176.600 -0.075 0.000 0.967 176 K CA -1.028 55.059 56.287 -0.334 0.000 0.844 176 K CB 1.932 33.950 32.500 -0.802 0.000 1.099 176 K HN 0.143 nan 8.250 nan 0.000 0.441 177 L N 4.379 125.642 121.223 0.066 0.000 2.272 177 L HA 0.312 4.652 4.340 -0.000 0.000 0.284 177 L C -1.529 175.531 176.870 0.317 0.000 1.045 177 L CA -0.233 54.748 54.840 0.235 0.000 0.842 177 L CB -0.116 42.089 42.059 0.243 0.000 1.224 177 L HN 0.448 nan 8.230 nan 0.000 0.430 178 Y N 5.285 125.871 120.300 0.476 0.000 2.313 178 Y HA 0.550 5.100 4.550 -0.000 0.000 0.332 178 Y C 0.039 176.273 175.900 0.557 0.000 1.071 178 Y CA -0.235 58.188 58.100 0.539 0.000 1.169 178 Y CB 1.339 40.087 38.460 0.480 0.000 1.192 178 Y HN 0.429 nan 8.280 nan 0.000 0.487 179 I N 4.915 125.904 120.570 0.698 0.000 2.439 179 I HA 0.252 4.422 4.170 -0.000 0.000 0.283 179 I C -0.806 175.560 176.117 0.414 0.000 1.023 179 I CA -0.429 61.124 61.300 0.422 0.000 1.100 179 I CB 0.639 38.795 38.000 0.261 0.000 1.238 179 I HN 0.663 nan 8.210 nan 0.000 0.445 180 W N 4.694 126.133 121.300 0.232 0.000 3.698 180 W HA 0.942 5.601 4.660 -0.000 0.000 0.348 180 W C -0.369 176.237 176.519 0.147 0.000 1.157 180 W CA -1.187 56.244 57.345 0.144 0.000 0.951 180 W CB 0.657 30.179 29.460 0.103 0.000 1.671 180 W HN 0.605 nan 8.180 nan 0.000 0.615 181 G N -0.275 108.815 108.800 0.484 0.000 2.345 181 G HA2 0.474 4.434 3.960 -0.000 0.000 0.296 181 G HA3 0.474 4.434 3.960 -0.000 0.000 0.296 181 G C -2.131 172.959 174.900 0.318 0.000 1.343 181 G CA -0.143 45.118 45.100 0.269 0.000 0.820 181 G HN 1.141 nan 8.290 nan 0.000 0.513 182 V N -0.770 119.229 119.914 0.142 0.000 2.914 182 V HA 0.810 4.930 4.120 -0.000 0.000 0.314 182 V C -0.813 175.162 176.094 -0.199 0.000 1.084 182 V CA -0.827 61.448 62.300 -0.042 0.000 0.963 182 V CB 1.833 33.596 31.823 -0.100 0.000 1.025 182 V HN 1.122 nan 8.190 nan 0.000 0.432 183 H N 5.041 123.906 119.070 -0.341 0.000 2.467 183 H HA 0.492 5.048 4.556 -0.000 0.000 0.326 183 H C -1.194 173.975 175.328 -0.265 0.000 1.094 183 H CA -0.700 55.171 56.048 -0.296 0.000 1.253 183 H CB 1.197 30.856 29.762 -0.170 0.000 1.439 183 H HN 0.855 nan 8.280 nan 0.000 0.479 184 H N 6.181 124.971 119.070 -0.468 0.000 2.690 184 H HA 0.219 4.775 4.556 -0.000 0.000 0.280 184 H C -2.344 172.727 175.328 -0.429 0.000 1.138 184 H CA -1.957 53.888 56.048 -0.339 0.000 1.241 184 H CB 0.785 30.506 29.762 -0.069 0.000 1.394 184 H HN 0.500 nan 8.280 nan 0.000 0.489 185 P HA -0.085 nan 4.420 nan 0.000 0.268 185 P C 1.069 178.442 177.300 0.122 0.000 1.208 185 P CA 0.269 63.392 63.100 0.039 0.000 0.777 185 P CB 0.920 32.721 31.700 0.168 0.000 0.875 186 S N -0.238 115.571 115.700 0.181 0.000 2.470 186 S HA 0.040 4.510 4.470 -0.000 0.000 0.225 186 S C 0.703 175.378 174.600 0.125 0.000 1.006 186 S CA 0.949 59.243 58.200 0.156 0.000 0.934 186 S CB -0.751 62.556 63.200 0.179 0.000 0.778 186 S HN 0.657 nan 8.310 nan 0.000 0.517 187 T N -2.016 112.610 114.554 0.120 0.000 2.821 187 T HA 0.461 4.811 4.350 -0.000 0.000 0.306 187 T C 0.057 174.810 174.700 0.089 0.000 1.313 187 T CA -0.861 61.296 62.100 0.095 0.000 1.012 187 T CB 1.035 69.956 68.868 0.089 0.000 1.298 187 T HN -0.104 nan 8.240 nan 0.000 0.502 188 N N 0.400 119.143 118.700 0.071 0.000 2.120 188 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 188 N C 1.761 177.307 175.510 0.061 0.000 1.024 188 N CA 1.564 54.653 53.050 0.065 0.000 0.852 188 N CB -0.471 38.047 38.487 0.050 0.000 1.003 188 N HN 0.619 nan 8.380 nan 0.000 0.424 189 Q N 1.093 120.926 119.800 0.054 0.000 2.077 189 Q HA -0.129 4.211 4.340 -0.000 0.000 0.206 189 Q C 1.955 177.979 176.000 0.040 0.000 0.989 189 Q CA 1.338 57.166 55.803 0.042 0.000 0.853 189 Q CB -0.276 28.486 28.738 0.040 0.000 0.907 189 Q HN 0.479 nan 8.270 nan 0.000 0.418 190 E N -0.262 119.975 120.200 0.061 0.000 2.077 190 E HA -0.290 4.060 4.350 -0.000 0.000 0.193 190 E C 1.990 178.627 176.600 0.062 0.000 0.989 190 E CA 1.161 57.600 56.400 0.065 0.000 0.800 190 E CB 0.059 29.836 29.700 0.128 0.000 0.746 190 E HN 0.253 nan 8.360 nan 0.000 0.452 191 Q N 0.314 120.183 119.800 0.115 0.000 1.985 191 Q HA -0.189 4.151 4.340 -0.000 0.000 0.207 191 Q C 2.138 178.202 176.000 0.106 0.000 0.996 191 Q CA 3.287 59.195 55.803 0.176 0.000 0.851 191 Q CB -0.849 27.978 28.738 0.147 0.000 0.921 191 Q HN 0.375 nan 8.270 nan 0.000 0.418 192 T N -1.112 113.479 114.554 0.062 0.000 2.833 192 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 192 T C 1.717 176.412 174.700 -0.009 0.000 1.054 192 T CA 1.275 63.397 62.100 0.036 0.000 1.135 192 T CB -0.539 68.349 68.868 0.033 0.000 0.869 192 T HN 0.366 nan 8.240 nan 0.000 0.466 193 N N 0.677 119.357 118.700 -0.034 0.000 2.244 193 N HA -0.038 4.702 4.740 -0.000 0.000 0.183 193 N C 1.512 176.927 175.510 -0.158 0.000 1.016 193 N CA 0.872 53.880 53.050 -0.070 0.000 0.866 193 N CB -0.152 38.303 38.487 -0.053 0.000 0.980 193 N HN 0.300 nan 8.380 nan 0.000 0.430 194 L N -0.680 120.366 121.223 -0.296 0.000 2.253 194 L HA 0.096 4.436 4.340 -0.000 0.000 0.205 194 L C 0.976 177.431 176.870 -0.692 0.000 1.078 194 L CA 1.108 55.577 54.840 -0.620 0.000 0.805 194 L CB -0.459 40.986 42.059 -1.022 0.000 0.963 194 L HN 0.158 nan 8.230 nan 0.000 0.459 195 Y N -2.963 117.338 120.300 0.002 0.000 2.500 195 Y HA 0.336 4.886 4.550 -0.000 0.000 0.246 195 Y C 1.512 177.392 175.900 -0.032 0.000 1.146 195 Y CA -0.007 58.032 58.100 -0.101 0.000 1.230 195 Y CB 0.572 38.831 38.460 -0.335 0.000 1.214 195 Y HN -0.192 nan 8.280 nan 0.000 0.526 196 V N -1.914 118.049 119.914 0.082 0.000 0.449 196 V HA -0.439 3.681 4.120 -0.000 0.000 0.092 196 V C 0.385 176.522 176.094 0.071 0.000 2.531 196 V CA 1.762 64.109 62.300 0.078 0.000 3.708 196 V CB -1.224 30.666 31.823 0.112 0.000 0.981 196 V HN 0.325 nan 8.190 nan 0.000 1.031 197 Q N -0.272 119.570 119.800 0.070 0.000 2.314 197 Q HA 0.720 5.060 4.340 -0.000 0.000 0.258 197 Q C 1.070 177.098 176.000 0.046 0.000 0.954 197 Q CA 0.763 56.592 55.803 0.044 0.000 0.890 197 Q CB 1.285 30.031 28.738 0.013 0.000 1.210 197 Q HN 0.612 nan 8.270 nan 0.000 0.410 198 A N 2.159 125.001 122.820 0.038 0.000 2.070 198 A HA -0.040 4.280 4.320 -0.000 0.000 0.220 198 A C 0.806 178.410 177.584 0.033 0.000 1.159 198 A CA 1.293 53.353 52.037 0.039 0.000 0.656 198 A CB 0.218 19.237 19.000 0.031 0.000 0.800 198 A HN 0.462 nan 8.150 nan 0.000 0.453 199 S N -1.262 114.447 115.700 0.014 0.000 2.733 199 S HA 0.560 5.030 4.470 -0.000 0.000 0.294 199 S C 0.246 174.820 174.600 -0.043 0.000 1.149 199 S CA -0.099 58.098 58.200 -0.005 0.000 1.034 199 S CB 0.701 63.900 63.200 -0.001 0.000 1.015 199 S HN 0.679 nan 8.310 nan 0.000 0.486 200 G N 2.449 111.197 108.800 -0.087 0.000 2.508 200 G HA2 0.713 4.672 3.960 -0.000 0.000 0.278 200 G HA3 0.713 4.672 3.960 -0.000 0.000 0.278 200 G C -0.498 174.323 174.900 -0.132 0.000 1.389 200 G CA -0.642 44.355 45.100 -0.173 0.000 1.050 200 G HN 0.884 nan 8.290 nan 0.000 0.522 201 R N -2.336 118.068 120.500 -0.159 0.000 3.513 201 R HA 0.350 4.690 4.340 -0.000 0.000 0.243 201 R C -2.456 173.770 176.300 -0.124 0.000 1.033 201 R CA -0.464 55.569 56.100 -0.112 0.000 1.083 201 R CB 1.133 31.389 30.300 -0.075 0.000 1.246 201 R HN 0.496 nan 8.270 nan 0.000 0.526 202 V N 2.798 122.636 119.914 -0.127 0.000 2.577 202 V HA 0.558 4.678 4.120 -0.000 0.000 0.303 202 V C -0.746 175.218 176.094 -0.217 0.000 1.042 202 V CA -0.509 61.682 62.300 -0.181 0.000 0.872 202 V CB 2.337 34.056 31.823 -0.173 0.000 0.998 202 V HN 0.815 nan 8.190 nan 0.000 0.423 203 T N 4.216 118.618 114.554 -0.254 0.000 2.906 203 T HA 0.505 4.855 4.350 -0.000 0.000 0.302 203 T C -0.663 173.842 174.700 -0.325 0.000 1.002 203 T CA -0.359 61.605 62.100 -0.226 0.000 0.988 203 T CB 1.440 70.231 68.868 -0.129 0.000 0.972 203 T HN 0.301 nan 8.240 nan 0.000 0.447 204 V N 4.339 124.012 119.914 -0.402 0.000 2.326 204 V HA 0.660 4.780 4.120 -0.000 0.000 0.281 204 V C 0.004 175.994 176.094 -0.172 0.000 1.015 204 V CA -0.592 61.451 62.300 -0.429 0.000 0.823 204 V CB 1.114 32.407 31.823 -0.884 0.000 1.009 204 V HN 1.035 nan 8.190 nan 0.000 0.436 205 S N 2.961 118.585 115.700 -0.127 0.000 2.632 205 S HA 0.939 5.409 4.470 -0.000 0.000 0.289 205 S C -0.289 174.286 174.600 -0.042 0.000 1.115 205 S CA -0.542 57.623 58.200 -0.059 0.000 0.889 205 S CB 2.501 65.669 63.200 -0.053 0.000 1.116 205 S HN 0.753 nan 8.310 nan 0.000 0.486 206 T N -1.505 113.041 114.554 -0.014 0.000 2.742 206 T HA 0.543 4.893 4.350 -0.000 0.000 0.282 206 T C 0.519 175.216 174.700 -0.006 0.000 1.025 206 T CA -1.168 60.930 62.100 -0.005 0.000 1.020 206 T CB 1.146 70.027 68.868 0.022 0.000 1.317 206 T HN 0.548 nan 8.240 nan 0.000 0.538 207 R N -0.582 119.915 120.500 -0.004 0.000 2.280 207 R HA 0.071 4.411 4.340 -0.000 0.000 0.207 207 R C 2.381 178.681 176.300 0.000 0.000 1.043 207 R CA 0.289 56.385 56.100 -0.006 0.000 1.006 207 R CB -0.058 30.238 30.300 -0.007 0.000 0.885 207 R HN 0.290 nan 8.270 nan 0.000 0.467 208 R N -0.224 120.280 120.500 0.007 0.000 2.254 208 R HA 0.158 4.498 4.340 -0.000 0.000 0.193 208 R C 0.571 176.877 176.300 0.011 0.000 0.929 208 R CA 0.849 56.956 56.100 0.012 0.000 1.038 208 R CB 0.627 30.939 30.300 0.021 0.000 1.009 208 R HN 0.434 nan 8.270 nan 0.000 0.512 209 S N -0.923 114.783 115.700 0.010 0.000 2.727 209 S HA 0.576 5.046 4.470 -0.000 0.000 0.278 209 S C -1.651 172.949 174.600 0.001 0.000 1.186 209 S CA -1.063 57.141 58.200 0.006 0.000 0.836 209 S CB 1.879 65.086 63.200 0.011 0.000 1.186 209 S HN 0.334 nan 8.310 nan 0.000 0.499 210 Q N -0.478 119.322 119.800 -0.000 0.000 2.479 210 Q HA 0.592 4.932 4.340 -0.000 0.000 0.276 210 Q C -2.267 173.738 176.000 0.009 0.000 0.989 210 Q CA -0.975 54.823 55.803 -0.008 0.000 0.864 210 Q CB 1.492 30.218 28.738 -0.019 0.000 1.444 210 Q HN 0.754 nan 8.270 nan 0.000 0.388 211 Q N 0.462 120.273 119.800 0.018 0.000 2.650 211 Q HA 0.349 4.689 4.340 -0.000 0.000 0.239 211 Q C -1.289 174.722 176.000 0.019 0.000 0.893 211 Q CA -0.645 55.192 55.803 0.056 0.000 0.755 211 Q CB 1.777 30.611 28.738 0.160 0.000 1.349 211 Q HN 0.636 nan 8.270 nan 0.000 0.461 212 T N 3.621 118.165 114.554 -0.016 0.000 2.794 212 T HA 0.504 4.854 4.350 -0.000 0.000 0.304 212 T C -0.538 174.138 174.700 -0.041 0.000 0.973 212 T CA -0.205 61.868 62.100 -0.046 0.000 0.972 212 T CB -0.338 68.505 68.868 -0.041 0.000 0.952 212 T HN 0.512 nan 8.240 nan 0.000 0.509 213 I N 5.962 126.491 120.570 -0.069 0.000 2.359 213 I HA 0.459 4.629 4.170 -0.000 0.000 0.294 213 I C -0.121 175.962 176.117 -0.057 0.000 0.987 213 I CA -0.660 60.587 61.300 -0.089 0.000 1.225 213 I CB 1.743 39.574 38.000 -0.281 0.000 1.366 213 I HN 0.554 nan 8.210 nan 0.000 0.466 214 I N 8.543 129.107 120.570 -0.010 0.000 2.321 214 I HA 0.341 4.511 4.170 -0.000 0.000 0.291 214 I C -2.106 174.042 176.117 0.051 0.000 0.998 214 I CA -1.704 59.597 61.300 0.000 0.000 1.227 214 I CB 1.001 39.005 38.000 0.007 0.000 1.368 214 I HN 0.310 nan 8.210 nan 0.000 0.466 215 P HA -0.005 nan 4.420 nan 0.000 0.266 215 P C -1.242 176.164 177.300 0.177 0.000 1.186 215 P CA 0.176 63.316 63.100 0.067 0.000 0.767 215 P CB 0.301 31.956 31.700 -0.074 0.000 0.820 216 N N 1.510 120.450 118.700 0.400 0.000 2.399 216 N HA 0.431 5.171 4.740 -0.000 0.000 0.280 216 N C -0.790 174.789 175.510 0.115 0.000 1.008 216 N CA -0.599 52.540 53.050 0.148 0.000 0.894 216 N CB 1.341 39.802 38.487 -0.043 0.000 1.273 216 N HN 0.258 nan 8.380 nan 0.000 0.486 217 I N 1.587 122.196 120.570 0.066 0.000 2.392 217 I HA 0.755 4.925 4.170 -0.000 0.000 0.295 217 I C 0.772 176.917 176.117 0.047 0.000 0.985 217 I CA -0.534 60.805 61.300 0.064 0.000 1.221 217 I CB 1.428 39.467 38.000 0.065 0.000 1.366 217 I HN 0.658 nan 8.210 nan 0.000 0.467 218 G N 3.094 111.929 108.800 0.059 0.000 2.328 218 G HA2 0.141 4.101 3.960 -0.000 0.000 0.299 218 G HA3 0.141 4.101 3.960 -0.000 0.000 0.299 218 G C -1.552 173.392 174.900 0.074 0.000 1.435 218 G CA -0.701 44.431 45.100 0.054 0.000 0.865 218 G HN 0.440 nan 8.290 nan 0.000 0.601 219 S N -0.058 115.688 115.700 0.076 0.000 2.513 219 S HA 0.686 5.156 4.470 -0.000 0.000 0.276 219 S C 0.343 174.998 174.600 0.092 0.000 1.254 219 S CA -0.305 57.958 58.200 0.104 0.000 1.053 219 S CB 0.854 64.117 63.200 0.106 0.000 0.958 219 S HN 0.582 nan 8.310 nan 0.000 0.491 220 R N 2.108 122.682 120.500 0.124 0.000 2.854 220 R HA 0.474 4.814 4.340 -0.000 0.000 0.271 220 R C -2.995 173.398 176.300 0.156 0.000 0.994 220 R CA -2.308 53.852 56.100 0.100 0.000 0.945 220 R CB 0.549 30.894 30.300 0.075 0.000 1.194 220 R HN 0.313 nan 8.270 nan 0.000 0.476 221 P HA -0.137 nan 4.420 nan 0.000 0.260 221 P C -0.851 176.597 177.300 0.247 0.000 1.172 221 P CA 0.260 63.443 63.100 0.138 0.000 0.760 221 P CB 0.329 32.069 31.700 0.066 0.000 0.773 222 W N 3.886 125.183 121.300 -0.005 0.000 2.417 222 W HA 0.137 4.797 4.660 -0.000 0.000 0.332 222 W C -0.171 176.334 176.519 -0.022 0.000 1.413 222 W CA 0.473 57.813 57.345 -0.007 0.000 1.299 222 W CB -0.252 29.208 29.460 0.000 0.000 1.304 222 W HN 0.045 nan 8.180 nan 0.000 0.565 223 V N 6.170 126.144 119.914 0.100 0.000 2.378 223 V HA 0.291 4.411 4.120 -0.000 0.000 0.288 223 V C 0.634 176.707 176.094 -0.036 0.000 1.016 223 V CA -1.323 60.994 62.300 0.028 0.000 0.840 223 V CB 1.181 32.992 31.823 -0.021 0.000 0.994 223 V HN 0.607 nan 8.190 nan 0.000 0.431 224 R N 3.663 124.169 120.500 0.010 0.000 3.641 224 R HA -0.223 4.117 4.340 -0.000 0.000 0.286 224 R C 1.185 177.437 176.300 -0.079 0.000 1.153 224 R CA 0.928 57.018 56.100 -0.016 0.000 0.775 224 R CB -1.371 28.911 30.300 -0.031 0.000 1.215 224 R HN 1.557 nan 8.270 nan 0.000 0.474 225 G N -1.263 107.482 108.800 -0.092 0.000 2.157 225 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.248 225 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.248 225 G C -0.312 174.079 174.900 -0.848 0.000 0.979 225 G CA 0.303 45.133 45.100 -0.450 0.000 0.650 225 G HN 0.264 nan 8.290 nan 0.000 0.529 226 Q N -0.647 118.836 119.800 -0.528 0.000 2.327 226 Q HA 0.391 4.731 4.340 -0.000 0.000 0.270 226 Q C -1.954 173.885 176.000 -0.268 0.000 1.022 226 Q CA -1.785 53.749 55.803 -0.449 0.000 0.773 226 Q CB 2.463 30.963 28.738 -0.396 0.000 1.251 226 Q HN 0.152 nan 8.270 nan 0.000 0.457 227 P HA -0.097 nan 4.420 nan 0.000 0.216 227 P C 0.624 178.002 177.300 0.129 0.000 1.153 227 P CA 0.875 64.043 63.100 0.114 0.000 0.844 227 P CB 0.315 32.133 31.700 0.196 0.000 0.787 228 G N 0.101 109.012 108.800 0.185 0.000 2.712 228 G HA2 0.288 4.248 3.960 -0.000 0.000 0.258 228 G HA3 0.288 4.248 3.960 -0.000 0.000 0.258 228 G C -0.019 175.067 174.900 0.310 0.000 1.241 228 G CA -0.142 45.154 45.100 0.327 0.000 0.923 228 G HN -0.015 nan 8.290 nan 0.000 0.548 229 R N -1.647 119.135 120.500 0.471 0.000 2.716 229 R HA 0.384 4.724 4.340 -0.000 0.000 0.271 229 R C -1.846 174.807 176.300 0.588 0.000 1.028 229 R CA -0.823 55.567 56.100 0.484 0.000 0.883 229 R CB 1.620 32.094 30.300 0.290 0.000 1.250 229 R HN 0.386 nan 8.270 nan 0.000 0.465 230 I N 0.339 121.216 120.570 0.511 0.000 2.406 230 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 230 I C 0.039 176.320 176.117 0.274 0.000 0.999 230 I CA 0.075 61.561 61.300 0.309 0.000 1.124 230 I CB 2.017 40.174 38.000 0.261 0.000 1.289 230 I HN 0.406 nan 8.210 nan 0.000 0.441 231 S N 5.951 121.786 115.700 0.225 0.000 2.616 231 S HA 0.718 5.188 4.470 -0.000 0.000 0.277 231 S C -0.458 174.204 174.600 0.104 0.000 1.234 231 S CA -0.382 57.959 58.200 0.236 0.000 1.028 231 S CB 0.613 64.114 63.200 0.501 0.000 0.988 231 S HN 0.372 nan 8.310 nan 0.000 0.522 232 I N 3.215 123.674 120.570 -0.184 0.000 2.498 232 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 232 I C -1.402 174.338 176.117 -0.629 0.000 1.032 232 I CA -0.478 60.663 61.300 -0.266 0.000 1.073 232 I CB 1.493 39.366 38.000 -0.212 0.000 1.251 232 I HN 0.568 nan 8.210 nan 0.000 0.426 233 Y N 3.918 123.849 120.300 -0.614 0.000 2.633 233 Y HA 0.641 5.191 4.550 -0.000 0.000 0.339 233 Y C -0.678 174.873 175.900 -0.581 0.000 1.045 233 Y CA -1.109 56.561 58.100 -0.716 0.000 1.098 233 Y CB 1.553 39.216 38.460 -1.328 0.000 1.296 233 Y HN 0.614 nan 8.280 nan 0.000 0.494 234 W N -0.840 120.296 121.300 -0.273 0.000 3.031 234 W HA 0.867 5.527 4.660 -0.000 0.000 0.337 234 W C -2.017 174.637 176.519 0.225 0.000 1.187 234 W CA -1.057 56.269 57.345 -0.033 0.000 1.166 234 W CB 1.626 31.060 29.460 -0.043 0.000 1.437 234 W HN 0.415 nan 8.180 nan 0.000 0.551 235 T N 3.306 118.170 114.554 0.517 0.000 2.971 235 T HA 0.468 4.818 4.350 -0.000 0.000 0.304 235 T C -1.463 173.514 174.700 0.461 0.000 1.038 235 T CA -0.459 61.888 62.100 0.412 0.000 1.007 235 T CB 1.398 70.566 68.868 0.500 0.000 1.055 235 T HN 0.326 nan 8.240 nan 0.000 0.451 236 I N 2.857 123.626 120.570 0.331 0.000 2.354 236 I HA 0.468 4.638 4.170 -0.000 0.000 0.292 236 I C -0.382 175.869 176.117 0.222 0.000 0.989 236 I CA -0.737 60.732 61.300 0.282 0.000 1.188 236 I CB 1.686 39.825 38.000 0.232 0.000 1.342 236 I HN 0.392 nan 8.210 nan 0.000 0.457 237 V N 6.992 127.035 119.914 0.215 0.000 2.378 237 V HA 0.400 4.520 4.120 -0.000 0.000 0.288 237 V C 0.131 176.259 176.094 0.056 0.000 1.016 237 V CA -1.091 61.304 62.300 0.157 0.000 0.840 237 V CB 1.061 33.041 31.823 0.261 0.000 0.994 237 V HN 0.567 nan 8.190 nan 0.000 0.431 238 K N 4.833 125.254 120.400 0.035 0.000 2.185 238 K HA 0.374 4.694 4.320 -0.000 0.000 0.271 238 K C -2.605 173.970 176.600 -0.040 0.000 1.013 238 K CA -1.730 54.557 56.287 0.001 0.000 0.943 238 K CB 0.740 33.249 32.500 0.015 0.000 0.998 238 K HN 0.322 nan 8.250 nan 0.000 0.468 239 P HA -0.099 nan 4.420 nan 0.000 0.258 239 P C 0.388 177.648 177.300 -0.066 0.000 1.187 239 P CA 1.227 64.264 63.100 -0.105 0.000 0.767 239 P CB 0.233 31.870 31.700 -0.105 0.000 0.770 240 G N 1.825 110.584 108.800 -0.069 0.000 2.192 240 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.193 240 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.193 240 G C -0.059 174.820 174.900 -0.036 0.000 0.999 240 G CA -0.402 44.670 45.100 -0.047 0.000 0.659 240 G HN 0.515 nan 8.290 nan 0.000 0.503 241 D N -0.409 119.971 120.400 -0.033 0.000 2.340 241 D HA 0.713 5.353 4.640 -0.000 0.000 0.243 241 D C -0.328 175.962 176.300 -0.017 0.000 0.988 241 D CA -0.165 53.825 54.000 -0.017 0.000 0.959 241 D CB 2.350 43.151 40.800 0.002 0.000 1.226 241 D HN 0.485 nan 8.370 nan 0.000 0.509 242 V N 2.113 122.017 119.914 -0.015 0.000 2.876 242 V HA 0.530 4.650 4.120 -0.000 0.000 0.312 242 V C -1.285 174.792 176.094 -0.028 0.000 1.085 242 V CA -0.783 61.502 62.300 -0.024 0.000 0.945 242 V CB 2.001 33.800 31.823 -0.039 0.000 1.017 242 V HN 0.434 nan 8.190 nan 0.000 0.428 243 L N 6.354 127.545 121.223 -0.053 0.000 2.292 243 L HA 0.712 5.052 4.340 -0.000 0.000 0.284 243 L C -0.765 176.050 176.870 -0.092 0.000 1.065 243 L CA 0.293 55.071 54.840 -0.104 0.000 0.806 243 L CB 1.580 43.472 42.059 -0.278 0.000 1.175 243 L HN 0.540 nan 8.230 nan 0.000 0.431 244 V N 6.977 126.835 119.914 -0.093 0.000 2.407 244 V HA 0.436 4.556 4.120 -0.000 0.000 0.291 244 V C -0.103 175.923 176.094 -0.114 0.000 1.018 244 V CA -0.421 61.831 62.300 -0.079 0.000 0.842 244 V CB 1.536 33.321 31.823 -0.064 0.000 0.996 244 V HN 0.574 nan 8.190 nan 0.000 0.426 245 I N 5.280 125.800 120.570 -0.084 0.000 2.354 245 I HA 0.414 4.584 4.170 -0.000 0.000 0.286 245 I C -0.238 175.852 176.117 -0.046 0.000 1.007 245 I CA -0.236 60.989 61.300 -0.125 0.000 1.167 245 I CB 1.437 39.402 38.000 -0.059 0.000 1.320 245 I HN 0.570 nan 8.210 nan 0.000 0.458 246 N N 5.517 124.163 118.700 -0.090 0.000 2.524 246 N HA 0.275 5.015 4.740 -0.000 0.000 0.261 246 N C -1.582 173.903 175.510 -0.042 0.000 0.998 246 N CA 0.037 53.067 53.050 -0.034 0.000 0.915 246 N CB 1.831 40.293 38.487 -0.042 0.000 1.187 246 N HN 0.566 nan 8.380 nan 0.000 0.507 247 S N 2.695 118.407 115.700 0.021 0.000 2.575 247 S HA 0.323 4.793 4.470 -0.000 0.000 0.278 247 S C -0.152 174.523 174.600 0.125 0.000 1.139 247 S CA -0.817 57.394 58.200 0.019 0.000 0.954 247 S CB 0.304 63.488 63.200 -0.025 0.000 1.054 247 S HN 0.703 nan 8.310 nan 0.000 0.483 248 N N 2.546 121.282 118.700 0.060 0.000 2.321 248 N HA 0.507 5.247 4.740 -0.000 0.000 0.242 248 N C 0.243 175.658 175.510 -0.158 0.000 1.141 248 N CA -0.477 52.651 53.050 0.130 0.000 0.864 248 N CB 0.721 39.255 38.487 0.078 0.000 1.100 248 N HN 0.825 nan 8.380 nan 0.000 0.510 249 G N 0.506 109.060 108.800 -0.411 0.000 2.322 249 G HA2 0.114 4.074 3.960 -0.000 0.000 0.289 249 G HA3 0.114 4.074 3.960 -0.000 0.000 0.289 249 G C -0.685 173.757 174.900 -0.762 0.000 1.687 249 G CA -0.789 43.739 45.100 -0.953 0.000 0.944 249 G HN 0.174 nan 8.290 nan 0.000 0.718 250 N N -2.568 115.366 118.700 -1.277 0.000 2.878 250 N HA -0.179 4.561 4.740 -0.000 0.000 0.247 250 N C 0.142 175.437 175.510 -0.358 0.000 1.021 250 N CA 1.210 53.681 53.050 -0.965 0.000 0.873 250 N CB -1.183 36.918 38.487 -0.643 0.000 1.128 250 N HN 1.194 nan 8.380 nan 0.000 0.571 251 L N 0.998 122.098 121.223 -0.205 0.000 2.349 251 L HA 0.472 4.812 4.340 -0.000 0.000 0.275 251 L C -0.227 176.609 176.870 -0.057 0.000 1.115 251 L CA -0.299 54.487 54.840 -0.090 0.000 0.820 251 L CB 0.495 42.493 42.059 -0.101 0.000 1.135 251 L HN 0.056 nan 8.230 nan 0.000 0.445 252 I N 5.969 126.530 120.570 -0.015 0.000 2.371 252 I HA 0.358 4.528 4.170 -0.000 0.000 0.282 252 I C 0.488 176.619 176.117 0.024 0.000 1.031 252 I CA -0.433 60.858 61.300 -0.016 0.000 1.180 252 I CB 0.465 38.481 38.000 0.027 0.000 1.336 252 I HN 0.785 nan 8.210 nan 0.000 0.467 253 A N 9.202 131.930 122.820 -0.153 0.000 2.445 253 A HA 0.546 4.866 4.320 -0.000 0.000 0.242 253 A C -2.320 175.261 177.584 -0.004 0.000 1.075 253 A CA -0.754 51.130 52.037 -0.256 0.000 0.777 253 A CB -0.218 18.264 19.000 -0.864 0.000 1.013 253 A HN 0.395 nan 8.150 nan 0.000 0.493 254 P HA 0.321 nan 4.420 nan 0.000 0.274 254 P C 0.237 177.683 177.300 0.243 0.000 1.246 254 P CA -0.229 63.010 63.100 0.232 0.000 0.795 254 P CB 0.617 32.471 31.700 0.257 0.000 1.006 255 R N 0.270 121.077 120.500 0.512 0.000 2.509 255 R HA 0.427 4.767 4.340 -0.000 0.000 0.297 255 R C 0.786 177.484 176.300 0.663 0.000 0.951 255 R CA 0.073 56.529 56.100 0.594 0.000 1.103 255 R CB 0.669 31.278 30.300 0.514 0.000 1.283 255 R HN 0.708 nan 8.270 nan 0.000 0.534 256 G N 0.128 109.297 108.800 0.615 0.000 2.512 256 G HA2 0.081 4.041 3.960 -0.000 0.000 0.181 256 G HA3 0.081 4.041 3.960 -0.000 0.000 0.181 256 G C -2.021 172.849 174.900 -0.049 0.000 1.173 256 G CA -0.480 44.674 45.100 0.090 0.000 0.988 256 G HN 0.106 nan 8.290 nan 0.000 0.485 257 Y N -1.121 118.748 120.300 -0.719 0.000 2.625 257 Y HA 0.853 5.403 4.550 -0.000 0.000 0.338 257 Y C -1.666 173.860 175.900 -0.624 0.000 1.123 257 Y CA -2.665 55.092 58.100 -0.573 0.000 1.046 257 Y CB 0.972 38.979 38.460 -0.754 0.000 1.299 257 Y HN 0.478 nan 8.280 nan 0.000 0.464 258 F N 1.994 122.046 119.950 0.170 0.000 2.421 258 F HA 0.492 5.019 4.527 -0.000 0.000 0.337 258 F C -0.019 175.958 175.800 0.296 0.000 1.105 258 F CA -1.031 57.077 58.000 0.180 0.000 1.049 258 F CB 1.846 40.953 39.000 0.177 0.000 1.139 258 F HN 0.449 nan 8.300 nan 0.000 0.479 259 K N 3.598 124.202 120.400 0.339 0.000 2.312 259 K HA 0.501 4.821 4.320 -0.000 0.000 0.287 259 K C -0.757 175.895 176.600 0.087 0.000 1.062 259 K CA -0.278 56.128 56.287 0.198 0.000 0.934 259 K CB 0.757 33.210 32.500 -0.078 0.000 1.027 259 K HN 0.621 nan 8.250 nan 0.000 0.478 260 M N 4.165 123.817 119.600 0.086 0.000 2.249 260 M HA 0.293 4.773 4.480 -0.000 0.000 0.351 260 M C -0.023 176.263 176.300 -0.023 0.000 1.180 260 M CA -0.237 55.084 55.300 0.034 0.000 1.127 260 M CB 1.052 33.689 32.600 0.062 0.000 1.546 260 M HN 0.662 nan 8.290 nan 0.000 0.461 261 R N 0.463 120.928 120.500 -0.059 0.000 2.774 261 R HA 0.713 5.053 4.340 -0.000 0.000 0.272 261 R C -1.122 175.136 176.300 -0.070 0.000 1.000 261 R CA -1.030 55.026 56.100 -0.073 0.000 0.906 261 R CB 1.218 31.451 30.300 -0.112 0.000 1.227 261 R HN 0.678 nan 8.270 nan 0.000 0.468 262 T N -1.447 113.076 114.554 -0.051 0.000 2.859 262 T HA 0.819 5.168 4.350 -0.000 0.000 0.281 262 T C 0.318 174.991 174.700 -0.044 0.000 1.005 262 T CA -0.081 61.996 62.100 -0.040 0.000 1.025 262 T CB 1.901 70.759 68.868 -0.016 0.000 0.977 262 T HN 0.879 nan 8.240 nan 0.000 0.458 263 G N 1.101 109.878 108.800 -0.038 0.000 2.512 263 G HA2 0.424 4.384 3.960 -0.000 0.000 0.186 263 G HA3 0.424 4.384 3.960 -0.000 0.000 0.186 263 G C -0.342 174.557 174.900 -0.002 0.000 1.189 263 G CA -0.287 44.797 45.100 -0.027 0.000 0.994 263 G HN 0.961 nan 8.290 nan 0.000 0.506 264 K N -0.167 120.245 120.400 0.019 0.000 2.455 264 K HA 0.614 4.934 4.320 -0.000 0.000 0.206 264 K C 0.499 177.181 176.600 0.136 0.000 1.027 264 K CA 0.358 56.692 56.287 0.078 0.000 1.113 264 K CB 0.303 32.844 32.500 0.069 0.000 0.850 264 K HN 0.540 nan 8.250 nan 0.000 0.503 265 S N 1.152 116.870 115.700 0.029 0.000 2.576 265 S HA 0.513 4.983 4.470 -0.000 0.000 0.276 265 S C -0.025 174.606 174.600 0.052 0.000 1.339 265 S CA -0.133 58.069 58.200 0.004 0.000 1.039 265 S CB 1.150 64.206 63.200 -0.240 0.000 0.902 265 S HN 0.605 nan 8.310 nan 0.000 0.516 266 S N 0.809 116.545 115.700 0.060 0.000 2.757 266 S HA 0.735 5.205 4.470 -0.000 0.000 0.285 266 S C -1.761 172.843 174.600 0.007 0.000 1.196 266 S CA -0.756 57.435 58.200 -0.014 0.000 0.856 266 S CB 0.760 63.838 63.200 -0.203 0.000 1.212 266 S HN 0.650 nan 8.310 nan 0.000 0.516 267 I N 1.824 122.343 120.570 -0.085 0.000 2.686 267 I HA 0.693 4.863 4.170 -0.000 0.000 0.295 267 I C -1.248 174.806 176.117 -0.106 0.000 1.114 267 I CA -0.778 60.464 61.300 -0.098 0.000 1.038 267 I CB 1.842 39.757 38.000 -0.142 0.000 1.238 267 I HN 0.855 nan 8.210 nan 0.000 0.420 268 M N 6.401 125.953 119.600 -0.081 0.000 2.484 268 M HA 0.540 5.019 4.480 -0.000 0.000 0.289 268 M C -1.730 174.547 176.300 -0.038 0.000 1.206 268 M CA -0.635 54.629 55.300 -0.061 0.000 0.892 268 M CB 2.392 34.953 32.600 -0.064 0.000 1.712 268 M HN 0.494 nan 8.290 nan 0.000 0.462 269 R N 2.469 122.949 120.500 -0.032 0.000 2.229 269 R HA 0.624 4.964 4.340 -0.000 0.000 0.332 269 R C -1.171 175.118 176.300 -0.018 0.000 0.989 269 R CA -0.441 55.644 56.100 -0.024 0.000 0.842 269 R CB 1.717 32.001 30.300 -0.026 0.000 1.119 269 R HN 0.675 nan 8.270 nan 0.000 0.456 270 S N 1.036 116.727 115.700 -0.015 0.000 2.543 270 S HA 0.173 4.643 4.470 -0.000 0.000 0.274 270 S C -0.935 173.661 174.600 -0.006 0.000 1.149 270 S CA -0.797 57.398 58.200 -0.008 0.000 0.866 270 S CB 1.419 64.617 63.200 -0.004 0.000 1.111 270 S HN 0.586 nan 8.310 nan 0.000 0.457 271 D N 1.959 122.359 120.400 0.000 0.000 2.363 271 D HA 0.264 4.904 4.640 -0.000 0.000 0.214 271 D C 0.563 176.866 176.300 0.006 0.000 1.093 271 D CA 0.111 54.113 54.000 0.004 0.000 0.837 271 D CB 0.714 41.519 40.800 0.007 0.000 0.948 271 D HN 0.617 nan 8.370 nan 0.000 0.507 272 A N 2.290 125.114 122.820 0.006 0.000 2.451 272 A HA 0.351 4.671 4.320 -0.000 0.000 0.266 272 A C -2.127 175.463 177.584 0.009 0.000 1.119 272 A CA -0.831 51.212 52.037 0.011 0.000 0.786 272 A CB 0.021 19.031 19.000 0.016 0.000 1.061 272 A HN -0.101 nan 8.150 nan 0.000 0.503 273 P HA 0.067 nan 4.420 nan 0.000 0.269 273 P C -0.625 176.681 177.300 0.011 0.000 1.205 273 P CA 0.453 63.559 63.100 0.010 0.000 0.780 273 P CB 0.331 32.037 31.700 0.011 0.000 0.858 274 I N 1.523 122.098 120.570 0.008 0.000 2.330 274 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 274 I C 0.309 176.433 176.117 0.012 0.000 1.001 274 I CA -0.316 60.990 61.300 0.011 0.000 1.193 274 I CB 1.234 39.236 38.000 0.004 0.000 1.345 274 I HN 0.228 nan 8.210 nan 0.000 0.461 275 D N 3.427 123.836 120.400 0.015 0.000 2.374 275 D HA 0.375 5.015 4.640 -0.000 0.000 0.239 275 D C -0.621 175.686 176.300 0.012 0.000 0.991 275 D CA -0.288 53.720 54.000 0.013 0.000 0.960 275 D CB 1.962 42.770 40.800 0.013 0.000 1.284 275 D HN 0.322 nan 8.370 nan 0.000 0.512 276 T N 1.426 115.985 114.554 0.009 0.000 2.875 276 T HA 0.457 4.807 4.350 -0.000 0.000 0.307 276 T C -0.139 174.564 174.700 0.005 0.000 1.013 276 T CA -0.396 61.708 62.100 0.007 0.000 0.970 276 T CB -0.978 67.892 68.868 0.005 0.000 0.986 276 T HN 0.486 nan 8.240 nan 0.000 0.536 277 c N 1.728 120.330 118.600 0.004 0.000 3.236 277 c HA 0.797 5.367 4.570 -0.000 0.000 0.376 277 c C -1.134 172.951 174.090 -0.008 0.000 2.349 277 c CA -1.233 55.096 56.329 -0.000 0.000 1.235 277 c CB 0.447 42.959 42.510 0.003 0.000 2.754 277 c HN 0.633 nan 8.230 nan 0.000 0.443 278 I N 1.819 122.381 120.570 -0.013 0.000 2.531 278 I HA 0.509 4.679 4.170 -0.000 0.000 0.283 278 I C -0.600 175.497 176.117 -0.033 0.000 1.083 278 I CA 0.340 61.621 61.300 -0.030 0.000 1.071 278 I CB 1.509 39.489 38.000 -0.033 0.000 1.210 278 I HN 0.793 nan 8.210 nan 0.000 0.450 279 S N 4.631 120.307 115.700 -0.040 0.000 2.677 279 S HA 0.328 4.798 4.470 -0.000 0.000 0.283 279 S C 0.711 175.280 174.600 -0.052 0.000 1.159 279 S CA -0.546 57.637 58.200 -0.028 0.000 1.001 279 S CB 1.638 64.842 63.200 0.008 0.000 1.032 279 S HN 0.554 nan 8.310 nan 0.000 0.487 280 E N 1.595 121.760 120.200 -0.057 0.000 2.058 280 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 280 E C 0.924 177.568 176.600 0.074 0.000 0.997 280 E CA 0.927 57.295 56.400 -0.053 0.000 0.801 280 E CB -0.136 29.545 29.700 -0.031 0.000 0.746 280 E HN 0.617 nan 8.360 nan 0.000 0.450 281 c N 1.293 119.930 118.600 0.062 0.000 2.388 281 c HA 0.513 5.083 4.570 -0.000 0.000 0.362 281 c C 0.115 174.279 174.090 0.124 0.000 1.266 281 c CA -0.628 55.753 56.329 0.088 0.000 2.028 281 c CB -0.800 41.746 42.510 0.060 0.000 2.440 281 c HN 0.145 nan 8.230 nan 0.000 0.547 282 I N 5.908 126.576 120.570 0.164 0.000 2.466 282 I HA 0.435 4.605 4.170 -0.000 0.000 0.289 282 I C 0.271 176.471 176.117 0.139 0.000 1.026 282 I CA 0.071 61.478 61.300 0.177 0.000 1.078 282 I CB 2.225 40.392 38.000 0.278 0.000 1.249 282 I HN 0.809 nan 8.210 nan 0.000 0.429 283 T N 1.861 116.473 114.554 0.097 0.000 2.916 283 T HA 0.458 4.808 4.350 -0.000 0.000 0.292 283 T C -2.451 172.277 174.700 0.048 0.000 1.055 283 T CA -2.149 59.992 62.100 0.068 0.000 1.009 283 T CB 2.264 71.168 68.868 0.060 0.000 1.118 283 T HN 0.157 nan 8.240 nan 0.000 0.497 284 P HA -0.003 nan 4.420 nan 0.000 0.223 284 P C 0.498 177.808 177.300 0.018 0.000 1.144 284 P CA 0.853 63.961 63.100 0.013 0.000 0.783 284 P CB -0.116 31.582 31.700 -0.003 0.000 0.771 285 N N -1.277 117.439 118.700 0.026 0.000 2.270 285 N HA 0.299 5.039 4.740 -0.000 0.000 0.198 285 N C 0.786 176.316 175.510 0.034 0.000 1.117 285 N CA 0.634 53.701 53.050 0.028 0.000 0.845 285 N CB 0.359 38.867 38.487 0.034 0.000 0.980 285 N HN 0.071 nan 8.380 nan 0.000 0.486 286 G N -1.157 107.666 108.800 0.039 0.000 2.353 286 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.615 286 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.615 286 G C -1.028 173.905 174.900 0.054 0.000 1.280 286 G CA -0.921 44.204 45.100 0.042 0.000 1.000 286 G HN 0.040 nan 8.290 nan 0.000 0.516 287 S N -0.509 115.223 115.700 0.053 0.000 2.601 287 S HA 0.779 5.249 4.470 -0.000 0.000 0.271 287 S C 0.488 175.118 174.600 0.050 0.000 1.305 287 S CA 0.353 58.589 58.200 0.060 0.000 1.022 287 S CB 0.851 64.084 63.200 0.054 0.000 0.940 287 S HN 1.410 nan 8.310 nan 0.000 0.525 288 I N -1.660 118.941 120.570 0.052 0.000 2.827 288 I HA 0.580 4.750 4.170 -0.000 0.000 0.298 288 I C -3.251 172.886 176.117 0.034 0.000 1.235 288 I CA -3.112 58.214 61.300 0.044 0.000 1.021 288 I CB 1.912 39.945 38.000 0.055 0.000 1.259 288 I HN 0.282 nan 8.210 nan 0.000 0.427 289 P HA 0.107 nan 4.420 nan 0.000 0.266 289 P C -0.648 176.657 177.300 0.009 0.000 1.195 289 P CA 0.042 63.149 63.100 0.012 0.000 0.768 289 P CB 0.309 32.014 31.700 0.008 0.000 0.838 290 N N 0.543 119.242 118.700 -0.002 0.000 2.389 290 N HA 0.011 4.751 4.740 -0.000 0.000 0.260 290 N C -0.040 175.453 175.510 -0.029 0.000 1.191 290 N CA -0.233 52.810 53.050 -0.011 0.000 0.885 290 N CB -0.602 37.879 38.487 -0.009 0.000 1.162 290 N HN 0.263 nan 8.380 nan 0.000 0.512 291 D N -0.808 119.576 120.400 -0.028 0.000 2.348 291 D HA 0.042 4.682 4.640 -0.000 0.000 0.211 291 D C 0.007 176.274 176.300 -0.055 0.000 0.998 291 D CA 0.545 54.523 54.000 -0.037 0.000 0.873 291 D CB 0.295 41.080 40.800 -0.025 0.000 0.925 291 D HN 0.090 nan 8.370 nan 0.000 0.524 292 K N 0.087 120.451 120.400 -0.059 0.000 2.123 292 K HA 0.314 4.634 4.320 -0.000 0.000 0.259 292 K C -1.872 174.626 176.600 -0.170 0.000 0.960 292 K CA -2.187 54.046 56.287 -0.091 0.000 0.872 292 K CB 1.945 34.416 32.500 -0.047 0.000 1.079 292 K HN -0.247 nan 8.250 nan 0.000 0.440 293 P HA -0.114 nan 4.420 nan 0.000 0.215 293 P C -0.552 176.284 177.300 -0.773 0.000 1.157 293 P CA 1.289 63.995 63.100 -0.657 0.000 0.863 293 P CB 0.253 31.349 31.700 -1.006 0.000 0.787 294 F N -1.638 118.309 119.950 -0.005 0.000 2.613 294 F HA 0.558 5.085 4.527 -0.000 0.000 0.342 294 F C 0.368 176.162 175.800 -0.010 0.000 1.066 294 F CA -0.990 57.002 58.000 -0.013 0.000 1.002 294 F CB 1.161 40.136 39.000 -0.041 0.000 1.319 294 F HN -0.273 nan 8.300 nan 0.000 0.495 295 Q N -0.293 119.626 119.800 0.198 0.000 2.435 295 Q HA 0.324 4.664 4.340 -0.000 0.000 0.282 295 Q C -1.830 174.182 176.000 0.021 0.000 1.020 295 Q CA -0.824 55.050 55.803 0.119 0.000 0.820 295 Q CB 1.818 30.649 28.738 0.155 0.000 1.436 295 Q HN 0.693 nan 8.270 nan 0.000 0.395 296 N N 1.401 120.123 118.700 0.037 0.000 2.451 296 N HA 0.179 4.918 4.740 -0.000 0.000 0.271 296 N C -0.333 175.315 175.510 0.229 0.000 1.410 296 N CA 0.131 53.162 53.050 -0.032 0.000 0.884 296 N CB 0.837 39.271 38.487 -0.088 0.000 1.332 296 N HN 0.471 nan 8.380 nan 0.000 0.498 297 V N 0.327 120.416 119.914 0.290 0.000 2.341 297 V HA 0.155 4.275 4.120 -0.000 0.000 0.240 297 V C 0.687 176.902 176.094 0.202 0.000 1.035 297 V CA 0.849 63.276 62.300 0.211 0.000 1.033 297 V CB -0.125 31.782 31.823 0.139 0.000 0.678 297 V HN 0.394 nan 8.190 nan 0.000 0.464 298 N N -0.411 118.383 118.700 0.157 0.000 2.555 298 N HA 0.139 4.879 4.740 -0.000 0.000 0.265 298 N C 0.270 175.528 175.510 -0.420 0.000 1.135 298 N CA -0.323 52.649 53.050 -0.129 0.000 0.925 298 N CB 2.016 40.469 38.487 -0.056 0.000 1.662 298 N HN 0.289 nan 8.380 nan 0.000 0.489 299 K N 1.380 121.277 120.400 -0.838 0.000 2.439 299 K HA 0.164 4.484 4.320 -0.000 0.000 0.197 299 K C 0.461 176.925 176.600 -0.227 0.000 1.041 299 K CA 0.666 56.532 56.287 -0.701 0.000 0.970 299 K CB 0.115 32.213 32.500 -0.669 0.000 0.773 299 K HN 0.411 nan 8.250 nan 0.000 0.479 300 I N 3.293 123.768 120.570 -0.157 0.000 2.337 300 I HA 0.052 4.222 4.170 -0.000 0.000 0.291 300 I C 0.078 176.199 176.117 0.006 0.000 1.046 300 I CA -0.296 60.972 61.300 -0.054 0.000 1.324 300 I CB 1.102 39.074 38.000 -0.047 0.000 1.409 300 I HN 0.249 nan 8.210 nan 0.000 0.494 301 T N 2.726 117.311 114.554 0.052 0.000 2.865 301 T HA 0.594 4.944 4.350 -0.000 0.000 0.294 301 T C -1.151 173.659 174.700 0.183 0.000 1.119 301 T CA -0.908 61.253 62.100 0.102 0.000 1.007 301 T CB 2.146 71.067 68.868 0.089 0.000 1.225 301 T HN 0.449 nan 8.240 nan 0.000 0.515 302 Y N -0.393 119.917 120.300 0.018 0.000 2.390 302 Y HA 0.536 5.085 4.550 -0.000 0.000 0.324 302 Y C 0.095 175.995 175.900 0.001 0.000 1.151 302 Y CA 0.646 58.738 58.100 -0.014 0.000 1.053 302 Y CB 1.006 39.443 38.460 -0.038 0.000 1.277 302 Y HN 1.554 nan 8.280 nan 0.000 0.432 303 G N 2.538 110.939 108.800 -0.664 0.000 2.428 303 G HA2 0.237 4.196 3.960 -0.000 0.000 0.202 303 G HA3 0.237 4.196 3.960 -0.000 0.000 0.202 303 G C -1.021 173.793 174.900 -0.142 0.000 1.247 303 G CA -0.476 44.359 45.100 -0.441 0.000 1.020 303 G HN 1.466 nan 8.290 nan 0.000 0.529 304 A N -0.505 122.293 122.820 -0.037 0.000 2.539 304 A HA 0.568 4.888 4.320 -0.000 0.000 0.306 304 A C 0.407 177.989 177.584 -0.003 0.000 1.392 304 A CA 0.775 52.800 52.037 -0.021 0.000 1.060 304 A CB -0.931 18.061 19.000 -0.013 0.000 1.134 304 A HN 1.655 nan 8.150 nan 0.000 0.542 305 c N 3.007 121.609 118.600 0.004 0.000 2.634 305 c HA 0.602 5.172 4.570 -0.000 0.000 0.313 305 c C -2.249 171.863 174.090 0.038 0.000 1.198 305 c CA -0.967 55.380 56.329 0.030 0.000 1.605 305 c CB 1.512 44.054 42.510 0.054 0.000 2.196 305 c HN 0.726 nan 8.230 nan 0.000 0.486 306 P HA 0.102 nan 4.420 nan 0.000 0.266 306 P C -0.542 176.834 177.300 0.127 0.000 1.195 306 P CA 0.129 63.258 63.100 0.049 0.000 0.768 306 P CB 0.450 32.179 31.700 0.048 0.000 0.838 307 K N 2.639 123.141 120.400 0.170 0.000 2.416 307 K HA 0.060 4.380 4.320 -0.000 0.000 0.283 307 K C -0.163 176.613 176.600 0.294 0.000 1.037 307 K CA 0.019 56.454 56.287 0.246 0.000 0.995 307 K CB -0.095 32.590 32.500 0.308 0.000 0.938 307 K HN 0.462 nan 8.250 nan 0.000 0.475 308 Y N 3.115 123.488 120.300 0.122 0.000 2.359 308 Y HA 0.212 4.762 4.550 -0.000 0.000 0.330 308 Y C 0.013 175.946 175.900 0.054 0.000 1.143 308 Y CA -0.273 57.881 58.100 0.090 0.000 1.318 308 Y CB 0.595 39.090 38.460 0.058 0.000 1.234 308 Y HN 0.311 nan 8.280 nan 0.000 0.522 309 V N 3.123 122.703 119.914 -0.557 0.000 3.130 309 V HA 0.465 4.585 4.120 -0.000 0.000 0.310 309 V C 0.201 175.904 176.094 -0.651 0.000 1.158 309 V CA -1.317 60.711 62.300 -0.453 0.000 1.029 309 V CB 2.188 33.770 31.823 -0.401 0.000 1.057 309 V HN 0.779 nan 8.190 nan 0.000 0.436 310 K N -0.032 120.149 120.400 -0.364 0.000 2.155 310 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 310 K C 0.602 177.084 176.600 -0.197 0.000 1.052 310 K CA 0.718 56.854 56.287 -0.251 0.000 0.948 310 K CB -0.036 32.399 32.500 -0.109 0.000 0.728 310 K HN 0.856 nan 8.250 nan 0.000 0.448 311 Q N 1.729 121.416 119.800 -0.188 0.000 2.361 311 Q HA -0.027 4.313 4.340 -0.000 0.000 0.276 311 Q C 0.237 176.173 176.000 -0.107 0.000 1.022 311 Q CA 0.489 56.216 55.803 -0.127 0.000 0.898 311 Q CB 0.222 28.884 28.738 -0.127 0.000 1.246 311 Q HN 0.300 nan 8.270 nan 0.000 0.410 312 N N 0.478 119.142 118.700 -0.060 0.000 2.405 312 N HA -0.025 4.715 4.740 -0.000 0.000 0.175 312 N C -0.311 175.191 175.510 -0.013 0.000 1.051 312 N CA 0.215 53.245 53.050 -0.034 0.000 0.899 312 N CB 0.898 39.375 38.487 -0.016 0.000 1.000 312 N HN 0.455 nan 8.380 nan 0.000 0.451 313 T N 0.167 114.713 114.554 -0.013 0.000 2.921 313 T HA 0.523 4.873 4.350 -0.000 0.000 0.297 313 T C -1.950 172.753 174.700 0.005 0.000 1.013 313 T CA -0.722 61.380 62.100 0.003 0.000 0.990 313 T CB 0.706 69.575 68.868 0.002 0.000 1.023 313 T HN 0.098 nan 8.240 nan 0.000 0.447 314 L N 4.974 126.214 121.223 0.028 0.000 2.491 314 L HA 0.495 4.835 4.340 -0.000 0.000 0.267 314 L C -0.579 176.319 176.870 0.048 0.000 0.971 314 L CA -1.012 53.851 54.840 0.039 0.000 0.857 314 L CB 1.726 43.829 42.059 0.073 0.000 1.226 314 L HN 0.386 nan 8.230 nan 0.000 0.408 315 K N 3.661 124.080 120.400 0.030 0.000 2.227 315 K HA 0.464 4.784 4.320 -0.000 0.000 0.280 315 K C -0.705 175.912 176.600 0.029 0.000 1.041 315 K CA -0.733 55.569 56.287 0.026 0.000 0.905 315 K CB 2.506 35.014 32.500 0.014 0.000 1.068 315 K HN 0.291 nan 8.250 nan 0.000 0.470 316 L N 2.314 123.554 121.223 0.028 0.000 2.282 316 L HA 0.385 4.725 4.340 -0.000 0.000 0.288 316 L C -0.343 176.537 176.870 0.016 0.000 1.033 316 L CA -0.277 54.578 54.840 0.026 0.000 0.807 316 L CB 1.301 43.375 42.059 0.025 0.000 1.209 316 L HN 0.746 nan 8.230 nan 0.000 0.423 317 A N 2.900 125.728 122.820 0.014 0.000 2.462 317 A HA 0.495 4.815 4.320 -0.000 0.000 0.243 317 A C 0.695 178.286 177.584 0.012 0.000 1.076 317 A CA 0.460 52.503 52.037 0.011 0.000 0.773 317 A CB -0.094 18.911 19.000 0.008 0.000 1.010 317 A HN 0.903 nan 8.150 nan 0.000 0.493 318 T N -0.675 113.887 114.554 0.013 0.000 3.332 318 T HA 0.549 4.899 4.350 -0.000 0.000 0.304 318 T C 0.311 175.027 174.700 0.027 0.000 0.971 318 T CA 0.289 62.399 62.100 0.016 0.000 0.954 318 T CB -0.105 68.771 68.868 0.014 0.000 1.175 318 T HN 1.533 nan 8.240 nan 0.000 0.519 319 G N 1.629 110.446 108.800 0.029 0.000 2.677 319 G HA2 0.595 4.555 3.960 -0.000 0.000 0.291 319 G HA3 0.595 4.555 3.960 -0.000 0.000 0.291 319 G C -0.318 174.607 174.900 0.041 0.000 1.435 319 G CA -1.196 43.936 45.100 0.053 0.000 0.826 319 G HN 0.434 nan 8.290 nan 0.000 0.491 320 M N -0.118 119.520 119.600 0.063 0.000 1.782 320 M HA 0.464 4.944 4.480 -0.000 0.000 0.199 320 M C 0.769 177.069 176.300 -0.001 0.000 1.314 320 M CA -0.185 55.122 55.300 0.012 0.000 0.877 320 M CB 0.362 32.953 32.600 -0.015 0.000 1.222 320 M HN 0.504 nan 8.290 nan 0.000 0.419 321 R N 0.957 121.435 120.500 -0.038 0.000 2.539 321 R HA 0.163 4.503 4.340 -0.000 0.000 0.275 321 R C -1.060 175.233 176.300 -0.011 0.000 1.077 321 R CA -0.354 55.729 56.100 -0.028 0.000 1.097 321 R CB 0.521 30.798 30.300 -0.039 0.000 1.018 321 R HN 0.783 nan 8.270 nan 0.000 0.483 322 N N 2.345 121.047 118.700 0.003 0.000 2.426 322 N HA 0.200 4.940 4.740 -0.000 0.000 0.257 322 N C -1.700 173.833 175.510 0.039 0.000 1.002 322 N CA -0.337 52.725 53.050 0.020 0.000 0.942 322 N CB 1.496 39.983 38.487 -0.001 0.000 1.112 322 N HN 0.284 nan 8.380 nan 0.000 0.499 323 V N 6.917 126.882 119.914 0.086 0.000 2.325 323 V HA 0.285 4.405 4.120 -0.000 0.000 0.280 323 V C -1.300 174.842 176.094 0.081 0.000 1.016 323 V CA -1.323 61.033 62.300 0.093 0.000 0.818 323 V CB 1.181 33.099 31.823 0.158 0.000 1.019 323 V HN 0.728 nan 8.190 nan 0.000 0.434 324 P HA -0.263 nan 4.420 nan 0.000 0.227 324 P C 0.360 177.672 177.300 0.019 0.000 0.791 324 P CA 1.884 64.998 63.100 0.024 0.000 1.075 324 P CB 0.174 31.884 31.700 0.017 0.000 0.728 325 E N -3.774 116.434 120.200 0.014 0.000 4.926 325 E HA 0.289 4.639 4.350 -0.000 0.000 0.211 325 E C -0.381 176.220 176.600 0.001 0.000 1.120 325 E CA 0.350 56.752 56.400 0.003 0.000 1.155 325 E CB -1.655 28.045 29.700 -0.001 0.000 0.848 325 E HN 0.409 nan 8.360 nan 0.000 0.355 326 K N 0.000 120.402 120.400 0.003 0.000 2.780 326 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 326 K CA 0.000 56.288 56.287 0.002 0.000 0.838 326 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543