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 1mqm_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 0.645 115.199 114.554 -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 0.927 123.746 122.820 -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 20.328 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 -0.950 173.748 174.700 -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 -0.935 175.932 176.870 -0.006 0.000 1.022 13 L CA -0.224 54.613 54.840 -0.005 0.000 0.814 13 L CB 0.570 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 5.158 124.453 119.300 -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 -0.883 58.128 59.018 -0.012 0.000 1.707 14 C CB 1.135 28.865 27.740 -0.016 0.000 2.272 14 C HN 0.628 nan 8.230 nan 0.000 0.506 15 L N 2.625 123.842 121.223 -0.011 0.000 2.334 15 L HA 0.894 5.233 4.340 -0.000 0.000 0.275 15 L C 0.703 177.559 176.870 -0.022 0.000 1.036 15 L CA 0.785 55.619 54.840 -0.010 0.000 0.807 15 L CB 1.300 43.360 42.059 0.003 0.000 1.231 15 L HN 0.967 nan 8.230 nan 0.000 0.438 16 G N -0.336 108.446 108.800 -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 -1.885 172.986 174.900 -0.047 0.000 1.360 16 G CA -0.495 44.551 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 0.140 175.513 175.328 0.075 0.000 1.181 17 H CA -0.753 55.288 56.048 -0.012 0.000 1.146 17 H CB 0.777 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 0.547 119.715 119.070 0.163 0.000 2.408 18 H HA 0.828 5.384 4.556 -0.000 0.000 0.345 18 H C -0.819 174.613 175.328 0.173 0.000 1.547 18 H CA -0.885 55.221 56.048 0.097 0.000 1.447 18 H CB 0.830 30.629 29.762 0.063 0.000 1.686 18 H HN 0.868 nan 8.280 nan 0.000 0.625 19 A N 0.123 123.019 122.820 0.127 0.000 2.608 19 A HA 0.477 4.797 4.320 -0.000 0.000 0.292 19 A C -0.977 176.548 177.584 -0.099 0.000 1.066 19 A CA -0.256 51.786 52.037 0.009 0.000 0.676 19 A CB 1.380 20.427 19.000 0.078 0.000 1.277 19 A HN 0.883 nan 8.150 nan 0.000 0.413 20 V N -1.294 118.562 119.914 -0.097 0.000 2.864 20 V HA 0.720 4.840 4.120 -0.000 0.000 0.314 20 V C -2.179 173.890 176.094 -0.041 0.000 1.073 20 V CA -1.829 60.419 62.300 -0.086 0.000 0.956 20 V CB 1.127 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 0.526 177.816 177.300 -0.016 0.000 1.178 21 P CA 2.331 65.420 63.100 -0.018 0.000 0.915 21 P CB -0.062 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 1.043 39.523 38.487 -0.012 0.000 1.172 22 N HN 0.170 nan 8.380 nan 0.000 0.499 23 G N -0.366 108.423 108.800 -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 -0.113 174.779 174.900 -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 0.209 114.756 114.554 -0.012 0.000 2.848 24 T HA 0.468 4.818 4.350 -0.000 0.000 0.285 24 T C -0.261 174.436 174.700 -0.004 0.000 0.995 24 T CA -0.153 61.942 62.100 -0.007 0.000 0.970 24 T CB 1.639 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 2.913 123.481 120.570 -0.003 0.000 2.395 25 I HA 0.507 4.677 4.170 -0.000 0.000 0.289 25 I C -0.229 175.887 176.117 -0.001 0.000 1.023 25 I CA -0.369 60.930 61.300 -0.002 0.000 1.350 25 I CB 1.060 39.059 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 2.785 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 1.270 121.670 120.400 -0.000 0.000 2.244 27 K HA 0.693 5.012 4.320 -0.000 0.000 0.260 27 K C -0.380 176.219 176.600 -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 34.470 32.500 -0.006 0.000 1.108 27 K HN 0.927 nan 8.250 nan 0.000 0.433 28 T N -1.919 112.634 114.554 -0.003 0.000 2.708 28 T HA 0.423 4.773 4.350 -0.000 0.000 0.256 28 T C 1.145 175.843 174.700 -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 69.152 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 1.631 177.746 176.117 -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 37.982 38.000 -0.002 0.000 1.074 29 I HN 0.877 nan 8.210 nan 0.000 0.457 30 T N -4.345 110.207 114.554 -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 69.236 68.868 -0.003 0.000 1.140 30 T HN -0.102 nan 8.240 nan 0.000 0.525 31 D N 1.999 122.396 120.400 -0.004 0.000 2.548 31 D HA 0.121 4.761 4.640 -0.000 0.000 0.214 31 D C -0.478 175.819 176.300 -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 0.909 121.305 120.400 -0.005 0.000 2.363 32 D HA -0.080 4.560 4.640 -0.000 0.000 0.226 32 D C -0.042 176.254 176.300 -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 0.355 120.152 119.800 -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 2.109 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 0.242 120.811 120.570 -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 4.198 124.397 120.200 -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 0.934 120.845 119.914 -0.005 0.000 2.994 36 V HA 0.421 4.541 4.120 -0.000 0.000 0.318 36 V C 1.196 177.282 176.094 -0.013 0.000 1.085 36 V CA -0.010 62.287 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 -1.466 113.077 114.554 -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 1.318 63.386 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 1.160 nan 8.240 nan 0.000 0.479 38 N N 0.270 118.962 118.700 -0.013 0.000 2.555 38 N HA 0.478 5.218 4.740 -0.000 0.000 0.265 38 N C -2.053 173.459 175.510 0.003 0.000 1.135 38 N CA -0.087 52.960 53.050 -0.006 0.000 0.925 38 N CB 1.783 40.269 38.487 -0.001 0.000 1.662 38 N HN 0.418 nan 8.380 nan 0.000 0.489 39 A N 0.954 123.775 122.820 0.003 0.000 2.593 39 A HA 0.767 5.087 4.320 -0.000 0.000 0.290 39 A C -1.161 176.426 177.584 0.006 0.000 1.126 39 A CA -0.563 51.477 52.037 0.006 0.000 0.695 39 A CB 1.752 20.756 19.000 0.006 0.000 1.290 39 A HN 0.603 nan 8.150 nan 0.000 0.414 40 T N -0.165 114.394 114.554 0.009 0.000 2.893 40 T HA 0.507 4.857 4.350 -0.000 0.000 0.291 40 T C -1.240 173.467 174.700 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 3.391 123.599 120.200 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 0.954 30.664 29.700 0.017 0.000 1.055 41 E HN 0.588 nan 8.360 nan 0.000 0.409 42 L N 2.748 124.001 121.223 0.051 0.000 2.529 42 L HA 0.111 4.450 4.340 -0.000 0.000 0.223 42 L C 0.314 177.249 176.870 0.107 0.000 1.113 42 L CA 0.213 55.094 54.840 0.068 0.000 0.861 42 L CB 0.473 42.624 42.059 0.154 0.000 1.012 42 L HN 0.136 nan 8.230 nan 0.000 0.461 43 V N 0.496 120.470 119.914 0.100 0.000 2.378 43 V HA 0.226 4.346 4.120 -0.000 0.000 0.288 43 V C 0.072 176.200 176.094 0.057 0.000 1.016 43 V CA -0.741 61.620 62.300 0.103 0.000 0.840 43 V CB 1.608 33.479 31.823 0.079 0.000 0.994 43 V HN 0.063 nan 8.190 nan 0.000 0.431 44 Q N 2.426 122.260 119.800 0.056 0.000 2.300 44 Q HA 0.197 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 0.203 56.033 55.803 0.045 0.000 0.905 44 Q CB 1.385 30.151 28.738 0.046 0.000 1.280 44 Q HN 0.913 nan 8.270 nan 0.000 0.426 45 S N 0.729 116.453 115.700 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 57.998 58.200 0.041 0.000 0.916 45 S CB 0.627 63.845 63.200 0.028 0.000 0.791 45 S HN 0.324 nan 8.310 nan 0.000 0.513 46 S N 1.240 116.964 115.700 0.039 0.000 2.537 46 S HA 0.671 5.141 4.470 -0.000 0.000 0.301 46 S C -0.440 174.183 174.600 0.039 0.000 1.092 46 S CA -0.535 57.687 58.200 0.037 0.000 1.048 46 S CB 1.677 64.894 63.200 0.028 0.000 1.053 46 S HN 0.322 nan 8.310 nan 0.000 0.501 47 S N 0.983 116.707 115.700 0.039 0.000 2.621 47 S HA 0.433 4.902 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 0.618 115.190 114.554 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 1.452 63.566 62.100 0.024 0.000 1.128 48 T CB -0.820 68.061 68.868 0.022 0.000 0.891 48 T HN 1.903 nan 8.240 nan 0.000 0.492 49 G N 0.058 108.873 108.800 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 0.135 175.048 174.900 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 -0.578 119.836 120.400 0.025 0.000 2.435 50 K HA 0.774 5.094 4.320 -0.000 0.000 0.251 50 K C -0.236 176.382 176.600 0.031 0.000 0.954 50 K CA -0.602 55.699 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 0.201 176.344 176.117 0.043 0.000 1.018 51 I CA -0.636 60.692 61.300 0.046 0.000 1.260 51 I CB 0.852 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 4.559 123.187 118.600 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 1.256 119.972 118.700 0.026 0.000 2.494 53 N HA -0.089 4.651 4.740 -0.000 0.000 0.182 53 N C 0.546 176.074 175.510 0.030 0.000 1.076 53 N CA 0.962 54.030 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 -1.348 117.352 118.700 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 0.060 nan 4.420 nan 0.000 0.224 55 P C -0.296 176.897 177.300 -0.178 0.000 1.157 55 P CA 1.006 63.942 63.100 -0.273 0.000 0.799 55 P CB 0.011 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 0.631 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 4.024 124.677 120.500 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 -1.981 28.411 30.300 0.153 0.000 1.002 57 R HN 0.554 nan 8.270 nan 0.000 0.463 58 I N 4.598 125.257 120.570 0.149 0.000 2.353 58 I HA 0.360 4.530 4.170 -0.000 0.000 0.293 58 I C -0.237 175.899 176.117 0.031 0.000 0.992 58 I CA -0.792 60.567 61.300 0.099 0.000 1.268 58 I CB 1.698 39.746 38.000 0.081 0.000 1.387 58 I HN 0.430 nan 8.210 nan 0.000 0.478 59 L N 7.237 128.424 121.223 -0.060 0.000 2.343 59 L HA 0.442 4.782 4.340 -0.000 0.000 0.278 59 L C -0.677 175.911 176.870 -0.469 0.000 0.996 59 L CA -0.236 54.479 54.840 -0.209 0.000 0.831 59 L CB 1.360 43.291 42.059 -0.213 0.000 1.232 59 L HN 0.409 nan 8.230 nan 0.000 0.413 60 D N 3.160 123.389 120.400 -0.286 0.000 2.347 60 D HA 0.271 4.910 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 3.937 112.391 108.800 -0.577 0.000 2.450 61 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 61 G HA3 -0.246 3.714 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 1.063 45.819 45.100 -0.574 0.000 0.760 61 G HN 0.729 nan 8.290 nan 0.000 0.557 62 R N -1.439 119.049 120.500 -0.021 0.000 3.768 62 R HA -0.292 4.048 4.340 -0.000 0.000 0.222 62 R C 1.755 178.090 176.300 0.057 0.000 0.589 62 R CA 2.026 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 -0.650 122.213 122.820 0.073 0.000 2.538 63 A HA 0.399 4.718 4.320 -0.000 0.000 0.269 63 A C -0.324 177.170 177.584 -0.151 0.000 1.231 63 A CA 0.046 52.094 52.037 0.018 0.000 0.948 63 A CB 0.397 19.475 19.000 0.129 0.000 1.110 63 A HN 0.350 nan 8.150 nan 0.000 0.529 64 c N 1.014 119.490 118.600 -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 -0.275 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 -0.576 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 0.328 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 69.429 68.868 -0.098 0.000 1.028 65 T HN 0.510 nan 8.240 nan 0.000 0.523 66 L N 1.077 121.873 121.223 -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 0.109 120.381 120.570 -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 1.724 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 2.161 178.344 176.300 -0.194 0.000 0.992 68 D CA 1.563 55.453 54.000 -0.185 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 2.159 179.693 177.584 -0.083 0.000 1.176 69 A CA 0.734 52.679 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 -0.331 120.773 121.223 -0.198 0.000 2.056 70 L HA -0.048 4.292 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 1.636 56.348 54.840 -0.213 0.000 0.749 70 L CB -0.290 41.501 42.059 -0.447 0.000 0.901 70 L HN 0.367 nan 8.230 nan 0.000 0.433 71 L N -0.495 120.586 121.223 -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 40.986 42.059 -0.700 0.000 0.922 71 L HN 0.591 nan 8.230 nan 0.000 0.443 72 G N 0.490 109.303 108.800 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 -0.154 174.787 174.900 0.070 0.000 1.042 72 G CA -0.263 44.867 45.100 0.050 0.000 0.732 72 G HN 0.261 nan 8.290 nan 0.000 0.494 73 D N 0.293 120.728 120.400 0.059 0.000 2.487 73 D HA 0.168 4.808 4.640 -0.000 0.000 0.243 73 D C -0.006 176.286 176.300 -0.014 0.000 1.154 73 D CA -1.162 52.823 54.000 -0.025 0.000 0.876 73 D CB 1.094 41.879 40.800 -0.024 0.000 1.161 73 D HN 0.124 nan 8.370 nan 0.000 0.478 74 P HA -0.246 nan 4.420 nan 0.000 0.222 74 P C 1.142 178.519 177.300 0.128 0.000 1.159 74 P CA 1.902 65.048 63.100 0.077 0.000 0.920 74 P CB -0.166 31.585 31.700 0.084 0.000 0.793 75 H N -2.329 116.764 119.070 0.037 0.000 2.546 75 H HA 0.087 4.643 4.556 -0.000 0.000 0.277 75 H C 0.776 176.159 175.328 0.091 0.000 1.004 75 H CA 0.757 56.841 56.048 0.060 0.000 1.231 75 H CB -1.292 28.514 29.762 0.074 0.000 1.382 75 H HN 0.161 nan 8.280 nan 0.000 0.580 76 c N 1.748 120.173 118.600 -0.292 0.000 2.614 76 c HA 0.134 4.704 4.570 -0.000 0.000 0.299 76 c C 1.361 175.526 174.090 0.124 0.000 1.293 76 c CA -0.432 55.853 56.329 -0.073 0.000 1.713 76 c CB -0.738 41.618 42.510 -0.257 0.000 1.890 76 c HN 0.410 nan 8.230 nan 0.000 0.602 77 D N 0.617 121.052 120.400 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 0.669 54.699 54.000 0.050 0.000 0.864 77 D CB -0.027 40.794 40.800 0.035 0.000 0.936 77 D HN 0.353 nan 8.370 nan 0.000 0.505 78 V N -0.122 119.757 119.914 -0.059 0.000 2.626 78 V HA -0.193 3.927 4.120 -0.000 0.000 0.252 78 V C 1.276 177.191 176.094 -0.299 0.000 1.067 78 V CA 1.236 63.398 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 4.741 4.527 -0.000 0.000 0.302 79 F C 1.379 177.237 175.800 0.096 0.000 1.178 79 F CA 0.028 58.062 58.000 0.056 0.000 1.421 79 F CB -0.629 38.411 39.000 0.066 0.000 1.114 79 F HN 0.211 nan 8.300 nan 0.000 0.573 80 Q N 1.617 121.513 119.800 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 0.065 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 1.110 119.933 118.700 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 -0.369 38.185 38.487 0.112 0.000 1.136 81 N HN 0.597 nan 8.380 nan 0.000 0.572 82 E N 0.971 121.330 120.200 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 30.625 29.700 0.371 0.000 0.971 82 E HN 0.335 nan 8.360 nan 0.000 0.438 83 T N -0.617 114.139 114.554 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 0.219 0.000 1.010 83 T CB 0.902 69.782 68.868 0.021 0.000 1.214 83 T HN 0.672 nan 8.240 nan 0.000 0.533 84 W N -0.423 120.929 121.300 0.087 0.000 3.524 84 W HA 0.586 5.246 4.660 -0.000 0.000 0.287 84 W C -1.038 175.519 176.519 0.063 0.000 1.247 84 W CA -0.745 56.647 57.345 0.077 0.000 1.197 84 W CB 0.106 29.633 29.460 0.112 0.000 1.323 84 W HN 0.493 nan 8.180 nan 0.000 0.567 85 D N 1.052 121.609 120.400 0.261 0.000 2.277 85 D HA 0.096 4.736 4.640 -0.000 0.000 0.209 85 D C -0.339 176.098 176.300 0.227 0.000 0.970 85 D CA 1.044 55.158 54.000 0.191 0.000 0.874 85 D CB 0.728 41.681 40.800 0.256 0.000 0.982 85 D HN 0.293 nan 8.370 nan 0.000 0.504 86 L N 0.408 121.804 121.223 0.288 0.000 2.528 86 L HA 0.343 4.683 4.340 -0.000 0.000 0.267 86 L C -1.559 175.355 176.870 0.072 0.000 0.961 86 L CA -0.718 54.148 54.840 0.044 0.000 0.866 86 L CB 1.620 43.526 42.059 -0.254 0.000 1.248 86 L HN -0.258 nan 8.230 nan 0.000 0.404 87 F N 5.070 124.857 119.950 -0.271 0.000 2.384 87 F HA 0.644 5.171 4.527 -0.000 0.000 0.338 87 F C -0.289 175.309 175.800 -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 5.707 125.434 119.914 -0.313 0.000 2.284 88 V HA 0.193 4.313 4.120 -0.000 0.000 0.274 88 V C -0.415 175.642 176.094 -0.060 0.000 1.023 88 V CA -0.766 61.455 62.300 -0.132 0.000 0.808 88 V CB 0.888 32.620 31.823 -0.152 0.000 1.035 88 V HN 0.685 nan 8.190 nan 0.000 0.445 89 E N 3.732 123.967 120.200 0.057 0.000 2.259 89 E HA 0.376 4.726 4.350 -0.000 0.000 0.281 89 E C -0.291 176.305 176.600 -0.008 0.000 1.037 89 E CA -0.633 55.789 56.400 0.038 0.000 0.854 89 E CB 1.192 30.892 29.700 0.001 0.000 1.051 89 E HN 0.390 nan 8.360 nan 0.000 0.409 90 R N 0.790 121.282 120.500 -0.012 0.000 2.500 90 R HA 0.051 4.391 4.340 -0.000 0.000 0.275 90 R C 1.329 177.634 176.300 0.008 0.000 1.051 90 R CA -0.034 56.064 56.100 -0.002 0.000 1.088 90 R CB 0.808 31.113 30.300 0.007 0.000 1.063 90 R HN 0.598 nan 8.270 nan 0.000 0.511 91 S N 1.222 116.929 115.700 0.012 0.000 2.399 91 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 91 S C 0.616 175.236 174.600 0.035 0.000 1.022 91 S CA 1.189 59.398 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 1.655 120.387 118.700 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 0.450 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 1.064 123.946 122.820 0.104 0.000 2.332 93 A HA 0.542 4.862 4.320 -0.000 0.000 0.258 93 A C -0.286 177.389 177.584 0.151 0.000 1.087 93 A CA -0.085 51.996 52.037 0.074 0.000 0.802 93 A CB 0.121 19.111 19.000 -0.016 0.000 1.042 93 A HN 0.341 nan 8.150 nan 0.000 0.489 94 F N -1.218 118.802 119.950 0.116 0.000 2.685 94 F HA 0.777 5.304 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 1.181 40.195 39.000 0.024 0.000 1.360 94 F HN 0.309 nan 8.300 nan 0.000 0.469 95 S N 0.677 116.562 115.700 0.307 0.000 2.454 95 S HA 0.371 4.841 4.470 -0.000 0.000 0.306 95 S C -0.448 174.364 174.600 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 -0.460 118.170 118.600 0.051 0.000 3.018 97 c HA 0.451 5.021 4.570 -0.000 0.000 0.393 97 c C -0.265 173.795 174.090 -0.050 0.000 2.195 97 c CA -0.594 55.651 56.329 -0.139 0.000 1.696 97 c CB 0.213 42.396 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 -0.864 57.257 58.100 0.036 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 0.993 64.112 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 1.175 121.581 120.300 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 0.984 121.443 120.400 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 1.503 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 -0.023 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 -0.153 177.165 177.300 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 31.923 31.700 -0.165 0.000 0.806 104 D N 1.692 122.138 120.400 0.076 0.000 2.873 104 D HA -0.253 4.387 4.640 -0.000 0.000 0.228 104 D C 0.450 176.817 176.300 0.112 0.000 1.122 104 D CA 0.493 54.572 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 0.319 120.587 120.300 -0.053 0.000 2.069 105 Y HA -0.297 4.253 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 61.301 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 -0.679 122.238 122.820 0.161 0.000 1.917 106 A HA -0.252 4.068 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 2.336 54.401 52.037 0.047 0.000 0.633 106 A CB -1.237 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 -0.782 114.857 115.700 -0.101 0.000 2.383 107 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 107 S C 1.828 176.175 174.600 -0.423 0.000 1.026 107 S CA 1.282 59.388 58.200 -0.158 0.000 0.981 107 S CB -0.370 62.840 63.200 0.017 0.000 0.818 107 S HN 0.470 nan 8.310 nan 0.000 0.472 108 L N 2.193 123.024 121.223 -0.655 0.000 2.027 108 L HA 0.052 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 -0.917 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 -0.485 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 0.515 116.054 115.700 -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 1.265 59.362 58.200 -0.173 0.000 0.982 110 S CB -0.203 62.922 63.200 -0.124 0.000 0.853 110 S HN 0.404 nan 8.310 nan 0.000 0.458 111 L N 0.651 121.739 121.223 -0.226 0.000 2.141 111 L HA 0.192 4.532 4.340 -0.000 0.000 0.209 111 L C 2.143 178.910 176.870 -0.171 0.000 1.094 111 L CA 1.244 55.971 54.840 -0.188 0.000 0.763 111 L CB -1.032 40.886 42.059 -0.235 0.000 0.908 111 L HN 0.162 nan 8.230 nan 0.000 0.437 112 V N 0.721 120.501 119.914 -0.223 0.000 2.407 112 V HA -0.091 4.029 4.120 -0.000 0.000 0.245 112 V C 3.045 179.195 176.094 0.093 0.000 1.041 112 V CA 1.445 63.666 62.300 -0.132 0.000 1.040 112 V CB -1.136 30.549 31.823 -0.230 0.000 0.671 112 V HN 0.585 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 2.371 54.563 52.037 0.259 0.000 0.627 113 A CB -0.809 18.197 19.000 0.011 0.000 0.818 113 A HN 0.451 nan 8.150 nan 0.000 0.445 114 S N -0.986 114.738 115.700 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 0.169 115.807 115.700 -0.104 0.000 2.383 115 S HA 0.090 4.560 4.470 -0.000 0.000 0.227 115 S C 1.411 175.788 174.600 -0.372 0.000 1.026 115 S CA 1.477 59.574 58.200 -0.171 0.000 0.981 115 S CB -0.843 62.279 63.200 -0.130 0.000 0.818 115 S HN 1.093 nan 8.310 nan 0.000 0.472 116 G N 0.575 108.983 108.800 -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 0.148 174.065 174.900 -1.639 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 -1.213 112.687 114.554 -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 -0.418 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 2.554 123.938 121.223 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 0.464 0.000 1.031 118 L CB 0.704 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 -0.129 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 3.466 123.278 119.950 -0.230 0.000 2.404 120 F HA 0.431 4.958 4.527 -0.000 0.000 0.358 120 F C -0.024 175.521 175.800 -0.425 0.000 1.120 120 F CA -1.018 56.639 58.000 -0.572 0.000 1.144 120 F CB 0.451 39.078 39.000 -0.622 0.000 1.133 120 F HN 0.362 nan 8.300 nan 0.000 0.495 121 I N 5.863 125.730 120.570 -1.173 0.000 2.321 121 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 121 I C -0.024 175.474 176.117 -1.032 0.000 0.998 121 I CA -0.448 60.294 61.300 -0.930 0.000 1.227 121 I CB 1.471 38.873 38.000 -0.997 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 0.021 174.668 174.700 -0.088 0.000 0.949 122 T CA -0.295 61.699 62.100 -0.177 0.000 1.101 122 T CB 0.574 69.493 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 0.218 4.178 3.960 -0.000 0.000 0.268 124 G HA3 0.218 4.178 3.960 -0.000 0.000 0.268 124 G C -0.688 174.078 174.900 -0.223 0.000 0.959 124 G CA -0.293 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 1.125 121.042 119.950 -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 0.296 58.107 58.000 -0.316 0.000 1.287 125 F CB 1.393 40.297 39.000 -0.159 0.000 1.132 125 F HN 0.223 nan 8.300 nan 0.000 0.587 126 T N 0.419 114.604 114.554 -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 2.410 123.758 121.300 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 -0.055 29.419 29.460 0.022 0.000 1.672 127 W HN 0.295 nan 8.180 nan 0.000 0.309 128 T N 1.755 116.370 114.554 0.102 0.000 2.729 128 T HA 0.455 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 1.089 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 2.051 110.850 108.800 -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 -2.846 117.012 119.914 -0.093 0.000 3.156 130 V HA 0.960 5.080 4.120 -0.000 0.000 0.311 130 V C 0.043 176.101 176.094 -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 2.104 116.615 114.554 -0.073 0.000 2.749 131 T HA 0.528 4.877 4.350 -0.000 0.000 0.287 131 T C -0.249 174.410 174.700 -0.068 0.000 0.970 131 T CA -0.217 61.846 62.100 -0.062 0.000 0.980 131 T CB 0.990 69.804 68.868 -0.090 0.000 0.924 131 T HN 0.794 nan 8.240 nan 0.000 0.456 132 Q N 1.700 121.479 119.800 -0.034 0.000 2.199 132 Q HA 0.404 4.744 4.340 -0.000 0.000 0.205 132 Q C -0.085 175.889 176.000 -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 0.091 118.782 118.700 -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 53.979 53.050 -0.000 0.000 0.731 133 N CB -1.257 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 -0.994 107.717 108.800 -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 -0.332 0.000 0.870 134 G HN 0.539 nan 8.290 nan 0.000 0.528 135 G N -1.621 107.047 108.800 -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 0.388 45.529 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 0.953 116.718 115.700 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 0.497 58.732 58.200 0.059 0.000 0.914 137 S CB -0.139 63.072 63.200 0.019 0.000 0.776 137 S HN 1.037 nan 8.310 nan 0.000 0.523 138 A N -0.289 122.591 122.820 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 1.741 120.396 118.600 0.090 0.000 3.359 139 c HA 0.315 4.885 4.570 -0.000 0.000 0.194 139 c C -0.119 174.001 174.090 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 41.168 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 0.032 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 33.141 32.500 0.038 0.000 0.902 140 K HN 0.544 nan 8.250 nan 0.000 0.481 141 R N 1.574 122.104 120.500 0.049 0.000 2.363 141 R HA 0.223 4.563 4.340 -0.000 0.000 0.297 141 R C 0.131 176.456 176.300 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 4.245 113.070 108.800 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 0.239 nan 4.420 nan 0.000 0.218 143 P C 1.211 178.523 177.300 0.020 0.000 1.149 143 P CA 2.016 65.127 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 -0.194 122.640 122.820 0.023 0.000 2.296 144 A HA 0.254 4.574 4.320 -0.000 0.000 0.264 144 A C 0.296 177.898 177.584 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 0.218 118.935 118.700 0.029 0.000 2.430 145 N HA 0.450 5.190 4.740 -0.000 0.000 0.265 145 N C 0.257 175.808 175.510 0.068 0.000 1.100 145 N CA 0.633 53.711 53.050 0.046 0.000 0.961 145 N CB 1.322 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 0.197 109.058 108.800 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 -1.457 173.592 174.900 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 -2.084 117.865 119.950 -0.001 0.000 2.831 147 F HA 0.652 5.179 4.527 -0.000 0.000 0.318 147 F C -1.103 174.646 175.800 -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 1.936 121.567 119.950 -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 1.041 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 2.226 117.975 115.700 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 1.199 121.595 120.500 -0.173 0.000 2.320 150 R HA 0.483 4.823 4.340 -0.000 0.000 0.211 150 R C -0.156 176.128 176.300 -0.028 0.000 0.931 150 R CA -0.059 55.795 56.100 -0.410 0.000 1.071 150 R CB -1.001 28.878 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 0.432 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 1.674 43.922 42.059 0.316 0.000 1.316 151 L HN -0.157 nan 8.230 nan 0.000 0.432 152 N N 1.223 120.062 118.700 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 39.441 38.487 -0.024 0.000 1.182 152 N HN 0.423 nan 8.380 nan 0.000 0.523 153 W N 6.328 127.400 121.300 -0.379 0.000 2.529 153 W HA 0.269 4.929 4.660 -0.000 0.000 0.319 153 W C -0.727 175.608 176.519 -0.308 0.000 1.362 153 W CA -0.648 56.387 57.345 -0.518 0.000 1.348 153 W CB -0.105 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 7.102 128.438 121.223 0.187 0.000 2.334 154 L HA 0.540 4.880 4.340 -0.000 0.000 0.277 154 L C 0.875 177.904 176.870 0.265 0.000 1.075 154 L CA -0.344 54.542 54.840 0.076 0.000 0.804 154 L CB 1.264 43.299 42.059 -0.040 0.000 1.174 154 L HN 0.366 nan 8.230 nan 0.000 0.438 155 T N -1.465 113.160 114.554 0.117 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 -1.258 60.929 62.100 0.144 0.000 1.026 155 T CB 1.441 70.175 68.868 -0.223 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 0.142 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 33.176 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 -1.020 173.571 174.600 -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 63.965 63.200 -0.043 0.000 1.056 157 S HN 0.812 nan 8.310 nan 0.000 0.481 158 E N 2.324 122.515 120.200 -0.014 0.000 2.149 158 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 158 E C -0.196 176.407 176.600 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 28.011 29.700 -0.006 0.000 1.086 158 E HN 0.805 nan 8.360 nan 0.000 0.338 159 S N -2.741 112.963 115.700 0.006 0.000 3.641 159 S HA -0.159 4.310 4.470 -0.000 0.000 0.346 159 S C -0.137 174.486 174.600 0.038 0.000 1.074 159 S CA 0.825 59.035 58.200 0.017 0.000 1.026 159 S CB -1.023 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 0.019 122.872 122.820 0.055 0.000 2.601 160 A HA 0.762 5.082 4.320 -0.000 0.000 0.291 160 A C -1.572 176.102 177.584 0.150 0.000 1.075 160 A CA -0.684 51.407 52.037 0.090 0.000 0.671 160 A CB 1.094 20.129 19.000 0.060 0.000 1.277 160 A HN 0.739 nan 8.150 nan 0.000 0.417 161 Y N 1.339 121.672 120.300 0.054 0.000 2.333 161 Y HA 0.530 5.080 4.550 -0.000 0.000 0.324 161 Y C -2.671 173.270 175.900 0.068 0.000 1.033 161 Y CA -1.792 56.353 58.100 0.076 0.000 1.224 161 Y CB 1.926 40.457 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 -0.831 176.569 177.300 0.166 0.000 1.201 162 P CA 0.002 63.146 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 4.783 124.770 119.914 0.122 0.000 2.326 163 V HA 0.032 4.151 4.120 -0.000 0.000 0.249 163 V C 0.617 176.774 176.094 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 4.267 125.579 121.223 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 0.652 nan 8.230 nan 0.000 0.485 165 N N 1.947 120.692 118.700 0.076 0.000 2.699 165 N HA 0.427 5.167 4.740 -0.000 0.000 0.271 165 N C -1.734 173.770 175.510 -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 2.072 121.976 119.914 -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 4.690 119.193 114.554 -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 3.815 123.348 119.600 -0.111 0.000 2.031 168 M HA 0.419 4.899 4.480 -0.000 0.000 0.273 168 M C -3.010 173.251 176.300 -0.065 0.000 0.904 168 M CA -2.344 52.862 55.300 -0.157 0.000 0.963 168 M CB 1.351 33.819 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 -1.021 176.260 177.300 -0.033 0.000 1.195 169 P CA 0.152 63.224 63.100 -0.046 0.000 0.768 169 P CB 0.446 32.107 31.700 -0.065 0.000 0.838 170 N N 2.565 121.232 118.700 -0.055 0.000 2.699 170 N HA 0.119 4.859 4.740 -0.000 0.000 0.232 170 N C -0.516 174.901 175.510 -0.155 0.000 1.027 170 N CA -0.103 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 1.974 120.585 118.700 -0.149 0.000 2.455 171 N HA 0.115 4.855 4.740 -0.000 0.000 0.258 171 N C -1.008 174.400 175.510 -0.171 0.000 1.158 171 N CA -0.278 52.695 53.050 -0.127 0.000 0.893 171 N CB 0.469 38.905 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 0.761 176.854 176.300 -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 -0.993 117.562 118.700 -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 52.831 53.050 -0.077 0.000 0.858 173 N CB -0.351 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 -1.566 118.355 119.950 -0.047 0.000 2.618 174 F HA 0.763 5.290 4.527 -0.000 0.000 0.332 174 F C -0.589 175.154 175.800 -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 -0.043 0.000 1.310 174 F HN -0.234 nan 8.300 nan 0.000 0.491 175 D N 1.069 121.591 120.400 0.203 0.000 2.302 175 D HA 0.287 4.927 4.640 -0.000 0.000 0.248 175 D C -0.760 175.574 176.300 0.056 0.000 1.094 175 D CA -0.219 53.822 54.000 0.069 0.000 0.897 175 D CB 1.364 42.214 40.800 0.084 0.000 1.200 175 D HN 0.477 nan 8.370 nan 0.000 0.429 176 K N 1.200 121.522 120.400 -0.130 0.000 2.206 176 K HA 0.404 4.724 4.320 -0.000 0.000 0.264 176 K C -0.689 175.867 176.600 -0.074 0.000 0.967 176 K CA -1.028 55.059 56.287 -0.333 0.000 0.844 176 K CB 1.932 33.951 32.500 -0.802 0.000 1.099 176 K HN 0.142 nan 8.250 nan 0.000 0.441 177 L N 4.377 125.640 121.223 0.066 0.000 2.272 177 L HA 0.312 4.652 4.340 -0.000 0.000 0.284 177 L C -1.530 175.530 176.870 0.316 0.000 1.045 177 L CA -0.233 54.747 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 5.288 125.873 120.300 0.476 0.000 2.313 178 Y HA 0.549 5.099 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 -0.234 58.189 58.100 0.538 0.000 1.169 178 Y CB 1.337 40.085 38.460 0.480 0.000 1.192 178 Y HN 0.429 nan 8.280 nan 0.000 0.487 179 I N 4.918 125.906 120.570 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 -0.430 61.123 61.300 0.422 0.000 1.100 179 I CB 0.639 38.796 38.000 0.261 0.000 1.238 179 I HN 0.663 nan 8.210 nan 0.000 0.445 180 W N 4.693 126.132 121.300 0.232 0.000 3.698 180 W HA 0.942 5.601 4.660 -0.000 0.000 0.348 180 W C -0.369 176.238 176.519 0.147 0.000 1.157 180 W CA -1.188 56.243 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 -0.276 108.814 108.800 0.484 0.000 2.342 181 G HA2 0.474 4.434 3.960 -0.000 0.000 0.297 181 G HA3 0.474 4.434 3.960 -0.000 0.000 0.297 181 G C -2.131 172.960 174.900 0.318 0.000 1.313 181 G CA -0.143 45.118 45.100 0.269 0.000 0.830 181 G HN 1.141 nan 8.290 nan 0.000 0.506 182 V N -0.770 119.230 119.914 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 1.832 33.595 31.823 -0.100 0.000 1.025 182 V HN 1.122 nan 8.190 nan 0.000 0.432 183 H N 5.043 123.909 119.070 -0.341 0.000 2.467 183 H HA 0.492 5.048 4.556 -0.000 0.000 0.326 183 H C -1.195 173.974 175.328 -0.266 0.000 1.094 183 H CA -0.700 55.171 56.048 -0.296 0.000 1.253 183 H CB 1.198 30.857 29.762 -0.170 0.000 1.439 183 H HN 0.855 nan 8.280 nan 0.000 0.479 184 H N 6.179 124.968 119.070 -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 -1.958 53.888 56.048 -0.338 0.000 1.241 184 H CB 0.787 30.508 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 1.068 178.441 177.300 0.122 0.000 1.208 185 P CA 0.268 63.392 63.100 0.039 0.000 0.777 185 P CB 0.921 32.721 31.700 0.168 0.000 0.875 186 S N -0.242 115.566 115.700 0.181 0.000 2.470 186 S HA 0.040 4.510 4.470 -0.000 0.000 0.225 186 S C 0.702 175.378 174.600 0.125 0.000 1.006 186 S CA 0.948 59.242 58.200 0.156 0.000 0.934 186 S CB -0.750 62.557 63.200 0.179 0.000 0.778 186 S HN 0.657 nan 8.310 nan 0.000 0.517 187 T N -2.015 112.611 114.554 0.120 0.000 2.821 187 T HA 0.461 4.811 4.350 -0.000 0.000 0.306 187 T C 0.056 174.810 174.700 0.089 0.000 1.313 187 T CA -0.861 61.296 62.100 0.095 0.000 1.012 187 T CB 1.034 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 0.401 119.143 118.700 0.071 0.000 2.120 188 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 188 N C 1.761 177.308 175.510 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 38.046 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 -0.263 119.974 120.200 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 3.286 59.194 55.803 0.176 0.000 0.851 191 Q CB -0.848 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 -1.113 113.478 114.554 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 63.396 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 -0.678 120.367 121.223 -0.296 0.000 2.253 194 L HA 0.096 4.436 4.340 -0.000 0.000 0.205 194 L C 0.977 177.432 176.870 -0.692 0.000 1.078 194 L CA 1.110 55.578 54.840 -0.620 0.000 0.805 194 L CB -0.461 40.984 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 1.512 177.393 175.900 -0.032 0.000 1.146 195 Y CA -0.007 58.033 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 -1.913 118.051 119.914 0.083 0.000 0.449 196 V HA -0.439 3.681 4.120 -0.000 0.000 0.092 196 V C 0.386 176.522 176.094 0.071 0.000 2.531 196 V CA 1.762 64.109 62.300 0.078 0.000 3.708 196 V CB -1.225 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 -0.273 119.569 119.800 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 2.159 125.002 122.820 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 -1.263 114.446 115.700 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 -0.044 0.000 1.149 199 S CA -0.099 58.098 58.200 -0.005 0.000 1.034 199 S CB 0.702 63.901 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 4.673 3.960 -0.000 0.000 0.278 200 G HA3 0.713 4.673 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 44.354 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 1.134 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 4.217 118.619 114.554 -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 -0.360 61.605 62.100 -0.226 0.000 0.988 203 T CB 1.442 70.232 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 -0.401 0.000 2.326 204 V HA 0.660 4.780 4.120 -0.000 0.000 0.281 204 V C 0.003 175.993 176.094 -0.172 0.000 1.015 204 V CA -0.592 61.451 62.300 -0.428 0.000 0.823 204 V CB 1.116 32.409 31.823 -0.884 0.000 1.009 204 V HN 1.035 nan 8.190 nan 0.000 0.436 205 S N 2.959 118.583 115.700 -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 57.622 58.200 -0.059 0.000 0.889 205 S CB 2.500 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 -1.502 113.043 114.554 -0.014 0.000 2.742 206 T HA 0.543 4.893 4.350 -0.000 0.000 0.282 206 T C 0.519 175.215 174.700 -0.006 0.000 1.025 206 T CA -1.168 60.929 62.100 -0.005 0.000 1.020 206 T CB 1.145 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 -0.583 119.915 120.500 -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 0.287 56.383 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 -0.225 120.280 120.500 0.007 0.000 2.254 208 R HA 0.158 4.498 4.340 -0.000 0.000 0.193 208 R C 0.571 176.878 176.300 0.011 0.000 0.929 208 R CA 0.849 56.956 56.100 0.012 0.000 1.038 208 R CB 0.626 30.939 30.300 0.021 0.000 1.009 208 R HN 0.433 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 -1.652 172.948 174.600 0.001 0.000 1.186 209 S CA -1.063 57.140 58.200 0.006 0.000 0.836 209 S CB 1.879 65.085 63.200 0.011 0.000 1.186 209 S HN 0.334 nan 8.310 nan 0.000 0.499 210 Q N -0.477 119.323 119.800 -0.000 0.000 2.479 210 Q HA 0.592 4.932 4.340 -0.000 0.000 0.276 210 Q C -2.266 173.739 176.000 0.009 0.000 0.989 210 Q CA -0.975 54.823 55.803 -0.008 0.000 0.864 210 Q CB 1.493 30.220 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 -0.644 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 68.506 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 0.460 4.629 4.170 -0.000 0.000 0.294 213 I C -0.122 175.961 176.117 -0.057 0.000 0.987 213 I CA -0.660 60.586 61.300 -0.089 0.000 1.225 213 I CB 1.743 39.575 38.000 -0.281 0.000 1.366 213 I HN 0.554 nan 8.210 nan 0.000 0.466 214 I N 8.542 129.106 120.570 -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 -1.703 59.597 61.300 0.000 0.000 1.227 214 I CB 1.000 39.004 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 -1.241 176.165 177.300 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 1.504 120.445 118.700 0.400 0.000 2.399 216 N HA 0.431 5.171 4.740 -0.000 0.000 0.280 216 N C -0.791 174.788 175.510 0.115 0.000 1.008 216 N CA -0.599 52.540 53.050 0.148 0.000 0.894 216 N CB 1.342 39.803 38.487 -0.043 0.000 1.273 216 N HN 0.258 nan 8.380 nan 0.000 0.486 217 I N 1.586 122.196 120.570 0.066 0.000 2.392 217 I HA 0.755 4.925 4.170 -0.000 0.000 0.295 217 I C 0.771 176.916 176.117 0.047 0.000 0.985 217 I CA -0.534 60.804 61.300 0.064 0.000 1.221 217 I CB 1.429 39.468 38.000 0.065 0.000 1.366 217 I HN 0.658 nan 8.210 nan 0.000 0.467 218 G N 3.093 111.929 108.800 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 -0.304 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 2.106 122.681 120.500 0.124 0.000 2.854 220 R HA 0.474 4.814 4.340 -0.000 0.000 0.271 220 R C -2.996 173.398 176.300 0.156 0.000 0.994 220 R CA -2.308 53.852 56.100 0.100 0.000 0.945 220 R CB 0.547 30.893 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 0.259 63.442 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 3.883 125.180 121.300 -0.005 0.000 2.417 222 W HA 0.137 4.797 4.660 -0.000 0.000 0.332 222 W C -0.172 176.334 176.519 -0.022 0.000 1.413 222 W CA 0.472 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 6.169 126.143 119.914 0.100 0.000 2.378 223 V HA 0.291 4.411 4.120 -0.000 0.000 0.288 223 V C 0.633 176.706 176.094 -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 32.991 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 -0.222 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 -1.262 107.484 108.800 -0.091 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 -0.847 0.000 0.979 225 G CA 0.304 45.134 45.100 -0.450 0.000 0.650 225 G HN 0.264 nan 8.290 nan 0.000 0.529 226 Q N -0.646 118.837 119.800 -0.528 0.000 2.327 226 Q HA 0.391 4.731 4.340 -0.000 0.000 0.270 226 Q C -1.954 173.886 176.000 -0.268 0.000 1.022 226 Q CA -1.785 53.749 55.803 -0.449 0.000 0.773 226 Q CB 2.462 30.962 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 0.625 178.003 177.300 0.129 0.000 1.153 227 P CA 0.874 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 -1.648 119.134 120.500 0.471 0.000 2.716 229 R HA 0.384 4.724 4.340 -0.000 0.000 0.271 229 R C -1.846 174.808 176.300 0.589 0.000 1.028 229 R CA -0.823 55.567 56.100 0.484 0.000 0.883 229 R CB 1.618 32.092 30.300 0.290 0.000 1.250 229 R HN 0.386 nan 8.270 nan 0.000 0.465 230 I N 0.338 121.215 120.570 0.511 0.000 2.406 230 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 230 I C 0.038 176.320 176.117 0.274 0.000 0.999 230 I CA 0.075 61.560 61.300 0.309 0.000 1.124 230 I CB 2.018 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 64.113 63.200 0.501 0.000 0.988 231 S HN 0.372 nan 8.310 nan 0.000 0.522 232 I N 3.218 123.678 120.570 -0.184 0.000 2.498 232 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 232 I C -1.401 174.339 176.117 -0.629 0.000 1.032 232 I CA -0.478 60.662 61.300 -0.266 0.000 1.073 232 I CB 1.492 39.365 38.000 -0.212 0.000 1.251 232 I HN 0.568 nan 8.210 nan 0.000 0.426 233 Y N 3.919 123.851 120.300 -0.614 0.000 2.602 233 Y HA 0.641 5.190 4.550 -0.000 0.000 0.342 233 Y C -0.677 174.874 175.900 -0.581 0.000 1.029 233 Y CA -1.109 56.561 58.100 -0.716 0.000 1.080 233 Y CB 1.553 39.216 38.460 -1.328 0.000 1.284 233 Y HN 0.614 nan 8.280 nan 0.000 0.485 234 W N -0.839 120.297 121.300 -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 -1.056 56.269 57.345 -0.033 0.000 1.166 234 W CB 1.626 31.060 29.460 -0.044 0.000 1.437 234 W HN 0.415 nan 8.180 nan 0.000 0.551 235 T N 3.305 118.170 114.554 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 70.567 68.868 0.500 0.000 1.055 235 T HN 0.325 nan 8.240 nan 0.000 0.451 236 I N 2.855 123.624 120.570 0.331 0.000 2.354 236 I HA 0.468 4.638 4.170 -0.000 0.000 0.292 236 I C -0.381 175.869 176.117 0.222 0.000 0.989 236 I CA -0.737 60.733 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 6.992 127.034 119.914 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 -1.090 61.304 62.300 0.157 0.000 0.840 237 V CB 1.062 33.042 31.823 0.261 0.000 0.994 237 V HN 0.567 nan 8.190 nan 0.000 0.431 238 K N 4.834 125.255 120.400 0.035 0.000 2.185 238 K HA 0.374 4.694 4.320 -0.000 0.000 0.271 238 K C -2.606 173.970 176.600 -0.040 0.000 1.013 238 K CA -1.730 54.557 56.287 0.001 0.000 0.943 238 K CB 0.742 33.251 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 1.226 64.263 63.100 -0.105 0.000 0.767 239 P CB 0.234 31.871 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 -0.164 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 2.111 122.016 119.914 -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 33.801 31.823 -0.039 0.000 1.017 242 V HN 0.434 nan 8.190 nan 0.000 0.428 243 L N 6.351 127.542 121.223 -0.053 0.000 2.292 243 L HA 0.712 5.052 4.340 -0.000 0.000 0.284 243 L C -0.765 176.049 176.870 -0.092 0.000 1.065 243 L CA 0.293 55.070 54.840 -0.104 0.000 0.806 243 L CB 1.581 43.473 42.059 -0.279 0.000 1.175 243 L HN 0.540 nan 8.230 nan 0.000 0.431 244 V N 6.976 126.834 119.914 -0.093 0.000 2.407 244 V HA 0.436 4.556 4.120 -0.000 0.000 0.291 244 V C -0.103 175.922 176.094 -0.114 0.000 1.018 244 V CA -0.421 61.832 62.300 -0.079 0.000 0.842 244 V CB 1.536 33.320 31.823 -0.064 0.000 0.996 244 V HN 0.574 nan 8.190 nan 0.000 0.426 245 I N 5.280 125.799 120.570 -0.084 0.000 2.354 245 I HA 0.414 4.583 4.170 -0.000 0.000 0.286 245 I C -0.237 175.852 176.117 -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 39.401 38.000 -0.059 0.000 1.320 245 I HN 0.570 nan 8.210 nan 0.000 0.458 246 N N 5.518 124.164 118.700 -0.090 0.000 2.524 246 N HA 0.274 5.014 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 1.830 40.292 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 63.489 63.200 -0.025 0.000 1.054 247 S HN 0.703 nan 8.310 nan 0.000 0.483 248 N N 2.545 121.281 118.700 0.060 0.000 2.321 248 N HA 0.507 5.247 4.740 -0.000 0.000 0.242 248 N C 0.243 175.657 175.510 -0.159 0.000 1.141 248 N CA -0.477 52.651 53.050 0.130 0.000 0.864 248 N CB 0.722 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 0.507 109.060 108.800 -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 -0.686 173.757 174.900 -0.762 0.000 1.687 249 G CA -0.788 43.740 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 0.142 175.438 175.510 -0.357 0.000 1.021 250 N CA 1.210 53.681 53.050 -0.965 0.000 0.873 250 N CB -1.184 36.917 38.487 -0.643 0.000 1.128 250 N HN 1.194 nan 8.380 nan 0.000 0.571 251 L N 0.999 122.099 121.223 -0.205 0.000 2.349 251 L HA 0.472 4.811 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 -0.298 54.488 54.840 -0.090 0.000 0.820 251 L CB 0.494 42.492 42.059 -0.101 0.000 1.135 251 L HN 0.056 nan 8.230 nan 0.000 0.445 252 I N 5.972 126.533 120.570 -0.015 0.000 2.371 252 I HA 0.358 4.528 4.170 -0.000 0.000 0.282 252 I C 0.489 176.620 176.117 0.024 0.000 1.031 252 I CA -0.432 60.858 61.300 -0.016 0.000 1.180 252 I CB 0.464 38.480 38.000 0.027 0.000 1.336 252 I HN 0.785 nan 8.210 nan 0.000 0.467 253 A N 9.201 131.930 122.820 -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 0.237 177.682 177.300 0.243 0.000 1.246 254 P CA -0.230 63.009 63.100 0.232 0.000 0.795 254 P CB 0.618 32.472 31.700 0.256 0.000 1.006 255 R N 0.273 121.080 120.500 0.512 0.000 2.476 255 R HA 0.427 4.767 4.340 -0.000 0.000 0.276 255 R C 0.787 177.485 176.300 0.663 0.000 0.941 255 R CA 0.073 56.530 56.100 0.594 0.000 1.088 255 R CB 0.669 31.277 30.300 0.514 0.000 1.216 255 R HN 0.708 nan 8.270 nan 0.000 0.533 256 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 -2.021 172.850 174.900 -0.049 0.000 1.173 256 G CA -0.480 44.675 45.100 0.090 0.000 0.988 256 G HN 0.106 nan 8.290 nan 0.000 0.485 257 Y N -1.122 118.747 120.300 -0.719 0.000 2.625 257 Y HA 0.853 5.403 4.550 -0.000 0.000 0.338 257 Y C -1.667 173.859 175.900 -0.624 0.000 1.123 257 Y CA -2.663 55.093 58.100 -0.573 0.000 1.046 257 Y CB 0.972 38.980 38.460 -0.753 0.000 1.299 257 Y HN 0.478 nan 8.280 nan 0.000 0.464 258 F N 1.995 122.047 119.950 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 1.847 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 3.599 124.203 120.400 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 -0.277 56.128 56.287 0.198 0.000 0.934 259 K CB 0.757 33.210 32.500 -0.079 0.000 1.027 259 K HN 0.621 nan 8.250 nan 0.000 0.478 260 M N 4.166 123.818 119.600 0.086 0.000 2.249 260 M HA 0.293 4.772 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 -0.235 55.085 55.300 0.034 0.000 1.127 260 M CB 1.050 33.687 32.600 0.062 0.000 1.546 260 M HN 0.662 nan 8.290 nan 0.000 0.461 261 R N 0.465 120.929 120.500 -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 5.169 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 61.995 62.100 -0.040 0.000 1.025 262 T CB 1.901 70.760 68.868 -0.016 0.000 0.977 262 T HN 0.879 nan 8.240 nan 0.000 0.458 263 G N 1.100 109.877 108.800 -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 -0.341 174.558 174.900 -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 -0.167 120.244 120.400 0.019 0.000 2.455 264 K HA 0.614 4.933 4.320 -0.000 0.000 0.206 264 K C 0.500 177.181 176.600 0.136 0.000 1.027 264 K CA 0.359 56.693 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 1.152 116.869 115.700 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 0.759 63.837 63.200 -0.203 0.000 1.212 266 S HN 0.649 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 0.694 4.864 4.170 -0.000 0.000 0.295 267 I C -1.247 174.806 176.117 -0.106 0.000 1.114 267 I CA -0.779 60.463 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 6.400 125.952 119.600 -0.081 0.000 2.484 268 M HA 0.539 5.019 4.480 -0.000 0.000 0.289 268 M C -1.731 174.547 176.300 -0.038 0.000 1.206 268 M CA -0.635 54.629 55.300 -0.061 0.000 0.892 268 M CB 2.391 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 2.469 122.950 120.500 -0.032 0.000 2.229 269 R HA 0.625 4.965 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 -0.442 55.644 56.100 -0.024 0.000 0.842 269 R CB 1.717 32.002 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 1.958 122.358 120.400 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 0.112 54.114 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 2.289 125.113 122.820 0.006 0.000 2.451 272 A HA 0.351 4.671 4.320 -0.000 0.000 0.266 272 A C -2.127 175.462 177.584 0.009 0.000 1.119 272 A CA -0.832 51.211 52.037 0.011 0.000 0.786 272 A CB 0.023 19.033 19.000 0.016 0.000 1.061 272 A HN -0.101 nan 8.150 nan 0.000 0.503 273 P HA 0.068 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 0.452 63.557 63.100 0.010 0.000 0.780 273 P CB 0.331 32.038 31.700 0.011 0.000 0.858 274 I N 1.522 122.097 120.570 0.008 0.000 2.330 274 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 274 I C 0.308 176.432 176.117 0.012 0.000 1.001 274 I CA -0.317 60.989 61.300 0.011 0.000 1.193 274 I CB 1.235 39.238 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 -0.620 175.687 176.300 0.012 0.000 0.991 275 D CA -0.288 53.720 54.000 0.013 0.000 0.960 275 D CB 1.961 42.769 40.800 0.013 0.000 1.284 275 D HN 0.322 nan 8.370 nan 0.000 0.512 276 T N 1.424 115.984 114.554 0.009 0.000 2.997 276 T HA 0.457 4.807 4.350 -0.000 0.000 0.311 276 T C -0.139 174.564 174.700 0.005 0.000 1.079 276 T CA -0.396 61.708 62.100 0.007 0.000 0.982 276 T CB -0.979 67.892 68.868 0.005 0.000 1.032 276 T HN 0.486 nan 8.240 nan 0.000 0.581 277 c N 1.727 120.329 118.600 0.004 0.000 3.236 277 c HA 0.797 5.367 4.570 -0.000 0.000 0.376 277 c C -1.135 172.950 174.090 -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 0.510 4.680 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 4.632 120.308 115.700 -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 1.637 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 4.253 4.350 -0.000 0.000 0.194 280 E C 0.924 177.569 176.600 0.074 0.000 0.997 280 E CA 0.929 57.297 56.400 -0.053 0.000 0.801 280 E CB -0.137 29.544 29.700 -0.031 0.000 0.746 280 E HN 0.617 nan 8.360 nan 0.000 0.450 281 c N 1.295 119.932 118.600 0.062 0.000 2.388 281 c HA 0.513 5.083 4.570 -0.000 0.000 0.362 281 c C 0.116 174.280 174.090 0.124 0.000 1.266 281 c CA -0.628 55.754 56.329 0.088 0.000 2.028 281 c CB -0.803 41.743 42.510 0.060 0.000 2.440 281 c HN 0.145 nan 8.230 nan 0.000 0.547 282 I N 5.910 126.579 120.570 0.164 0.000 2.466 282 I HA 0.435 4.605 4.170 -0.000 0.000 0.289 282 I C 0.271 176.472 176.117 0.139 0.000 1.026 282 I CA 0.071 61.477 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 -2.150 59.991 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 0.497 177.807 177.300 0.018 0.000 1.144 284 P CA 0.852 63.960 63.100 0.013 0.000 0.783 284 P CB -0.117 31.582 31.700 -0.003 0.000 0.771 285 N N -1.276 117.440 118.700 0.026 0.000 2.270 285 N HA 0.299 5.039 4.740 -0.000 0.000 0.198 285 N C 0.785 176.315 175.510 0.034 0.000 1.117 285 N CA 0.633 53.700 53.050 0.028 0.000 0.845 285 N CB 0.360 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 -1.027 173.905 174.900 0.054 0.000 1.280 286 G CA -0.922 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 -1.662 118.939 120.570 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 -0.647 176.658 177.300 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 0.544 119.243 118.700 -0.002 0.000 2.389 290 N HA 0.011 4.750 4.740 -0.000 0.000 0.260 290 N C -0.038 175.454 175.510 -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 37.880 38.487 -0.009 0.000 1.162 290 N HN 0.263 nan 8.380 nan 0.000 0.512 291 D N -0.804 119.579 120.400 -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 0.547 54.525 54.000 -0.037 0.000 0.873 291 D CB 0.294 41.079 40.800 -0.025 0.000 0.925 291 D HN 0.090 nan 8.370 nan 0.000 0.524 292 K N 0.087 120.452 120.400 -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 -2.186 54.046 56.287 -0.091 0.000 0.872 292 K CB 1.944 34.415 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 63.994 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 0.369 176.163 175.800 -0.010 0.000 1.066 294 F CA -0.990 57.002 58.000 -0.013 0.000 1.002 294 F CB 1.163 40.138 39.000 -0.041 0.000 1.319 294 F HN -0.272 nan 8.300 nan 0.000 0.495 295 Q N -0.291 119.628 119.800 0.198 0.000 2.435 295 Q HA 0.324 4.664 4.340 -0.000 0.000 0.282 295 Q C -1.830 174.183 176.000 0.021 0.000 1.020 295 Q CA -0.825 55.050 55.803 0.119 0.000 0.820 295 Q CB 1.819 30.650 28.738 0.155 0.000 1.436 295 Q HN 0.693 nan 8.270 nan 0.000 0.395 296 N N 1.403 120.125 118.700 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 0.328 120.416 119.914 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 63.275 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 -0.410 118.384 118.700 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 1.383 121.279 120.400 -0.839 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 3.292 123.768 120.570 -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 2.725 117.310 114.554 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 2.145 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 0.647 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 2.538 110.940 108.800 -0.664 0.000 2.428 303 G HA2 0.237 4.197 3.960 -0.000 0.000 0.202 303 G HA3 0.237 4.197 3.960 -0.000 0.000 0.202 303 G C -1.022 173.793 174.900 -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 0.569 4.889 4.320 -0.000 0.000 0.306 304 A C 0.406 177.988 177.584 -0.003 0.000 1.392 304 A CA 0.774 52.799 52.037 -0.021 0.000 1.060 304 A CB -0.930 18.062 19.000 -0.013 0.000 1.134 304 A HN 1.655 nan 8.150 nan 0.000 0.542 305 c N 3.007 121.610 118.600 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 -0.542 176.835 177.300 0.127 0.000 1.195 306 P CA 0.130 63.259 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 2.637 123.139 120.400 0.170 0.000 2.412 307 K HA 0.060 4.380 4.320 -0.000 0.000 0.281 307 K C -0.164 176.613 176.600 0.294 0.000 1.027 307 K CA 0.018 56.453 56.287 0.246 0.000 0.989 307 K CB -0.094 32.591 32.500 0.308 0.000 0.935 307 K HN 0.462 nan 8.250 nan 0.000 0.475 308 Y N 3.113 123.486 120.300 0.122 0.000 2.359 308 Y HA 0.212 4.762 4.550 -0.000 0.000 0.330 308 Y C 0.013 175.945 175.900 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 3.122 122.702 119.914 -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 -0.033 120.149 120.400 -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 0.717 56.853 56.287 -0.252 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 1.731 121.418 119.800 -0.188 0.000 2.361 311 Q HA -0.027 4.313 4.340 -0.000 0.000 0.276 311 Q C 0.236 176.173 176.000 -0.107 0.000 1.022 311 Q CA 0.490 56.217 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 0.481 119.145 118.700 -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 39.376 38.487 -0.015 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 -1.949 172.754 174.700 0.005 0.000 1.013 313 T CA -0.722 61.380 62.100 0.003 0.000 0.990 313 T CB 0.707 69.576 68.868 0.002 0.000 1.023 313 T HN 0.098 nan 8.240 nan 0.000 0.447 314 L N 4.973 126.213 121.223 0.028 0.000 2.491 314 L HA 0.495 4.835 4.340 -0.000 0.000 0.267 314 L C -0.580 176.319 176.870 0.048 0.000 0.971 314 L CA -1.012 53.851 54.840 0.039 0.000 0.857 314 L CB 1.725 43.828 42.059 0.073 0.000 1.226 314 L HN 0.386 nan 8.230 nan 0.000 0.408 315 K N 3.658 124.077 120.400 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 55.570 56.287 0.026 0.000 0.905 315 K CB 2.506 35.015 32.500 0.014 0.000 1.068 315 K HN 0.291 nan 8.250 nan 0.000 0.470 316 L N 2.313 123.553 121.223 0.028 0.000 2.282 316 L HA 0.385 4.725 4.340 -0.000 0.000 0.288 316 L C -0.344 176.536 176.870 0.016 0.000 1.033 316 L CA -0.278 54.577 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 2.900 125.729 122.820 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 52.504 52.037 0.011 0.000 0.773 317 A CB -0.095 18.910 19.000 0.008 0.000 1.010 317 A HN 0.903 nan 8.150 nan 0.000 0.493 318 T N -0.671 113.890 114.554 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 -0.104 68.772 68.868 0.014 0.000 1.175 318 T HN 1.533 nan 8.240 nan 0.000 0.519 319 G N 1.629 110.447 108.800 0.029 0.000 2.677 319 G HA2 0.594 4.554 3.960 -0.000 0.000 0.291 319 G HA3 0.594 4.554 3.960 -0.000 0.000 0.291 319 G C -0.318 174.607 174.900 0.042 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 -0.117 119.521 119.600 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 -0.184 55.123 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 0.522 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 52.726 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 -1.301 174.842 176.094 0.081 0.000 1.016 323 V CA -1.322 61.034 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 0.361 177.672 177.300 0.019 0.000 0.791 324 P CA 1.885 64.999 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 -3.775 116.434 120.200 0.014 0.000 4.926 325 E HA 0.289 4.639 4.350 -0.000 0.000 0.211 325 E C -0.380 176.221 176.600 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 28.044 29.700 -0.002 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