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_G 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 0.000 174.600 174.600 -0.000 0.000 1.055 9 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 9 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 10 T N 1.977 116.530 114.554 -0.000 0.000 2.769 10 T HA 0.410 4.760 4.350 0.000 0.000 0.353 10 T C 0.056 174.756 174.700 -0.000 0.000 1.081 10 T CA 0.722 62.821 62.100 -0.000 0.000 1.118 10 T CB 0.072 68.940 68.868 -0.000 0.000 1.042 10 T HN 1.480 nan 8.240 nan 0.000 0.541 11 A N 1.682 124.502 122.820 -0.000 0.000 2.498 11 A HA 0.704 5.024 4.320 0.000 0.000 0.298 11 A C -0.168 177.415 177.584 -0.001 0.000 1.075 11 A CA -0.834 51.203 52.037 -0.001 0.000 0.714 11 A CB 2.176 21.176 19.000 -0.001 0.000 1.299 11 A HN 0.950 nan 8.150 nan 0.000 0.407 12 T N 1.699 116.253 114.554 -0.001 0.000 2.949 12 T HA 0.489 4.839 4.350 0.000 0.000 0.300 12 T C -1.536 173.163 174.700 -0.002 0.000 0.988 12 T CA -0.147 61.953 62.100 -0.001 0.000 0.993 12 T CB 0.807 69.674 68.868 -0.001 0.000 0.984 12 T HN 0.644 nan 8.240 nan 0.000 0.442 13 L N 4.486 125.708 121.223 -0.001 0.000 2.319 13 L HA 0.659 4.999 4.340 0.000 0.000 0.281 13 L C -0.796 176.073 176.870 -0.002 0.000 1.005 13 L CA -0.506 54.333 54.840 -0.002 0.000 0.828 13 L CB 0.306 42.364 42.059 -0.001 0.000 1.227 13 L HN 0.717 nan 8.230 nan 0.000 0.415 14 C N 4.907 124.205 119.300 -0.004 0.000 2.358 14 C HA 0.651 5.111 4.460 0.000 0.000 0.342 14 C C 0.167 175.155 174.990 -0.005 0.000 1.234 14 C CA -0.854 58.161 59.018 -0.004 0.000 1.969 14 C CB 0.975 28.709 27.740 -0.008 0.000 2.346 14 C HN 0.685 nan 8.230 nan 0.000 0.525 15 L N 2.317 123.540 121.223 0.000 0.000 2.334 15 L HA 0.844 5.184 4.340 0.000 0.000 0.275 15 L C 0.692 177.563 176.870 0.001 0.000 1.036 15 L CA 0.780 55.622 54.840 0.004 0.000 0.807 15 L CB 1.335 43.403 42.059 0.014 0.000 1.231 15 L HN 0.955 nan 8.230 nan 0.000 0.438 16 G N -0.484 108.313 108.800 -0.004 0.000 2.649 16 G HA2 0.605 4.565 3.960 0.000 0.000 0.290 16 G HA3 0.605 4.565 3.960 0.000 0.000 0.290 16 G C -1.933 172.966 174.900 -0.002 0.000 1.426 16 G CA -0.541 44.534 45.100 -0.042 0.000 0.794 16 G HN 0.762 nan 8.290 nan 0.000 0.483 17 H N -1.962 117.119 119.070 0.019 0.000 2.834 17 H HA 0.759 5.315 4.556 0.000 0.000 0.369 17 H C 0.168 175.559 175.328 0.104 0.000 1.174 17 H CA -0.819 55.242 56.048 0.021 0.000 1.165 17 H CB 0.979 30.761 29.762 0.033 0.000 1.820 17 H HN 0.864 nan 8.280 nan 0.000 0.558 18 H N 0.464 119.594 119.070 0.101 0.000 2.490 18 H HA 0.842 5.398 4.556 0.000 0.000 0.354 18 H C -0.848 174.550 175.328 0.116 0.000 1.365 18 H CA -0.927 55.147 56.048 0.044 0.000 1.413 18 H CB 0.976 30.762 29.762 0.039 0.000 1.631 18 H HN 0.864 nan 8.280 nan 0.000 0.607 19 A N 0.123 122.951 122.820 0.013 0.000 2.599 19 A HA 0.543 4.863 4.320 0.000 0.000 0.290 19 A C -1.150 176.342 177.584 -0.154 0.000 1.101 19 A CA -0.209 51.792 52.037 -0.059 0.000 0.674 19 A CB 1.456 20.472 19.000 0.028 0.000 1.277 19 A HN 0.870 nan 8.150 nan 0.000 0.419 20 V N -2.463 117.378 119.914 -0.121 0.000 3.078 20 V HA 0.663 4.783 4.120 0.000 0.000 0.311 20 V C -2.458 173.605 176.094 -0.053 0.000 1.138 20 V CA -1.752 60.487 62.300 -0.102 0.000 1.007 20 V CB 1.080 32.828 31.823 -0.125 0.000 1.045 20 V HN 0.617 nan 8.190 nan 0.000 0.432 21 P HA -0.009 nan 4.420 nan 0.000 0.205 21 P C 0.645 177.932 177.300 -0.020 0.000 1.181 21 P CA 2.204 65.290 63.100 -0.024 0.000 0.933 21 P CB -0.114 31.573 31.700 -0.020 0.000 0.775 22 N N 0.209 118.897 118.700 -0.020 0.000 2.521 22 N HA 0.427 5.167 4.740 0.000 0.000 0.236 22 N C 0.530 176.029 175.510 -0.019 0.000 1.067 22 N CA 0.012 53.052 53.050 -0.016 0.000 0.939 22 N CB -0.239 38.241 38.487 -0.012 0.000 1.201 22 N HN 0.227 nan 8.380 nan 0.000 0.511 23 G N -0.161 108.629 108.800 -0.017 0.000 2.535 23 G HA2 0.549 4.509 3.960 0.000 0.000 0.282 23 G HA3 0.549 4.509 3.960 0.000 0.000 0.282 23 G C -0.022 174.871 174.900 -0.011 0.000 1.350 23 G CA 0.006 45.095 45.100 -0.018 0.000 1.039 23 G HN 0.594 nan 8.290 nan 0.000 0.509 24 T N 0.063 114.612 114.554 -0.008 0.000 2.861 24 T HA 0.459 4.809 4.350 0.000 0.000 0.287 24 T C -0.205 174.494 174.700 -0.001 0.000 1.003 24 T CA -0.159 61.939 62.100 -0.003 0.000 0.977 24 T CB 1.530 70.397 68.868 -0.001 0.000 0.996 24 T HN 0.290 nan 8.240 nan 0.000 0.448 25 I N 3.000 123.570 120.570 -0.000 0.000 2.365 25 I HA 0.517 4.687 4.170 0.000 0.000 0.291 25 I C -0.380 175.738 176.117 0.002 0.000 1.004 25 I CA -0.470 60.831 61.300 0.000 0.000 1.311 25 I CB 1.174 39.174 38.000 -0.001 0.000 1.401 25 I HN 0.256 nan 8.210 nan 0.000 0.491 26 V N 6.322 126.237 119.914 0.002 0.000 3.141 26 V HA 0.442 4.562 4.120 0.000 0.000 0.312 26 V C -0.486 175.608 176.094 0.001 0.000 1.157 26 V CA -0.943 61.359 62.300 0.003 0.000 1.041 26 V CB 2.702 34.529 31.823 0.005 0.000 1.071 26 V HN 0.595 nan 8.190 nan 0.000 0.441 27 K N 0.856 121.256 120.400 0.001 0.000 2.207 27 K HA 0.757 5.077 4.320 0.000 0.000 0.255 27 K C -0.311 176.288 176.600 -0.001 0.000 0.941 27 K CA -0.428 55.857 56.287 -0.002 0.000 0.825 27 K CB 2.090 34.587 32.500 -0.006 0.000 1.119 27 K HN 0.996 nan 8.250 nan 0.000 0.430 28 T N -2.058 112.494 114.554 -0.003 0.000 2.633 28 T HA 0.397 4.747 4.350 0.000 0.000 0.262 28 T C 1.042 175.740 174.700 -0.004 0.000 0.920 28 T CA -0.828 61.270 62.100 -0.002 0.000 1.062 28 T CB 0.317 69.184 68.868 -0.002 0.000 1.390 28 T HN 0.433 nan 8.240 nan 0.000 0.549 29 I N 1.081 121.649 120.570 -0.003 0.000 2.703 29 I HA 0.004 4.174 4.170 0.000 0.000 0.259 29 I C 1.987 178.101 176.117 -0.005 0.000 1.151 29 I CA 1.395 62.693 61.300 -0.004 0.000 1.470 29 I CB 0.153 38.151 38.000 -0.003 0.000 1.112 29 I HN 0.933 nan 8.210 nan 0.000 0.437 30 T N -3.466 111.086 114.554 -0.004 0.000 3.134 30 T HA 0.255 4.605 4.350 0.000 0.000 0.260 30 T C 0.030 174.728 174.700 -0.004 0.000 1.027 30 T CA -0.376 61.722 62.100 -0.004 0.000 0.913 30 T CB 0.200 69.066 68.868 -0.004 0.000 1.046 30 T HN 0.009 nan 8.240 nan 0.000 0.553 31 D N 1.272 121.670 120.400 -0.004 0.000 2.878 31 D HA 0.098 4.738 4.640 0.000 0.000 0.211 31 D C -0.538 175.759 176.300 -0.005 0.000 1.271 31 D CA -0.256 53.742 54.000 -0.004 0.000 0.845 31 D CB 2.167 42.965 40.800 -0.004 0.000 1.679 31 D HN 0.266 nan 8.370 nan 0.000 0.536 32 D N 0.416 120.812 120.400 -0.006 0.000 2.366 32 D HA -0.055 4.585 4.640 0.000 0.000 0.205 32 D C -0.015 176.282 176.300 -0.006 0.000 1.022 32 D CA 0.455 54.451 54.000 -0.007 0.000 0.868 32 D CB 1.057 41.852 40.800 -0.008 0.000 0.953 32 D HN 0.258 nan 8.370 nan 0.000 0.514 33 Q N 0.456 120.254 119.800 -0.004 0.000 2.337 33 Q HA 0.552 4.892 4.340 0.000 0.000 0.260 33 Q C -1.341 174.658 176.000 -0.002 0.000 0.982 33 Q CA -0.391 55.410 55.803 -0.003 0.000 0.734 33 Q CB 2.544 31.280 28.738 -0.003 0.000 1.272 33 Q HN 0.261 nan 8.270 nan 0.000 0.461 34 I N 0.448 121.017 120.570 -0.002 0.000 2.827 34 I HA 0.344 4.514 4.170 0.000 0.000 0.298 34 I C -1.379 174.737 176.117 -0.001 0.000 1.235 34 I CA -0.499 60.800 61.300 -0.001 0.000 1.021 34 I CB 2.369 40.367 38.000 -0.002 0.000 1.259 34 I HN 0.462 nan 8.210 nan 0.000 0.427 35 E N 6.144 126.344 120.200 0.000 0.000 2.174 35 E HA 0.539 4.889 4.350 0.000 0.000 0.282 35 E C -1.274 175.327 176.600 0.001 0.000 0.992 35 E CA -0.644 55.756 56.400 0.000 0.000 0.803 35 E CB 1.599 31.299 29.700 0.001 0.000 1.090 35 E HN 0.479 nan 8.360 nan 0.000 0.396 36 V N 1.128 121.042 119.914 0.000 0.000 3.019 36 V HA 0.381 4.501 4.120 0.000 0.000 0.317 36 V C 1.234 177.326 176.094 -0.003 0.000 1.094 36 V CA -0.034 62.267 62.300 0.002 0.000 1.000 36 V CB 1.123 32.949 31.823 0.006 0.000 1.060 36 V HN 0.852 nan 8.190 nan 0.000 0.443 37 T N -0.879 113.673 114.554 -0.004 0.000 2.788 37 T HA -0.033 4.317 4.350 0.000 0.000 0.268 37 T C 0.680 175.369 174.700 -0.019 0.000 1.044 37 T CA 1.666 63.748 62.100 -0.030 0.000 1.139 37 T CB -0.573 68.258 68.868 -0.061 0.000 0.867 37 T HN 0.937 nan 8.240 nan 0.000 0.454 38 N N -0.616 118.085 118.700 0.002 0.000 2.598 38 N HA 0.521 5.261 4.740 0.000 0.000 0.263 38 N C -2.016 173.501 175.510 0.011 0.000 1.254 38 N CA -0.349 52.704 53.050 0.006 0.000 0.863 38 N CB 1.781 40.276 38.487 0.013 0.000 1.586 38 N HN 0.463 nan 8.380 nan 0.000 0.491 39 A N 0.545 123.371 122.820 0.010 0.000 2.599 39 A HA 0.660 4.980 4.320 0.000 0.000 0.290 39 A C -1.308 176.282 177.584 0.011 0.000 1.101 39 A CA -0.515 51.529 52.037 0.012 0.000 0.674 39 A CB 1.674 20.681 19.000 0.011 0.000 1.277 39 A HN 0.448 nan 8.150 nan 0.000 0.419 40 T N -0.480 114.082 114.554 0.013 0.000 2.908 40 T HA 0.582 4.932 4.350 0.000 0.000 0.290 40 T C -0.742 173.968 174.700 0.016 0.000 1.034 40 T CA -0.253 61.854 62.100 0.011 0.000 1.010 40 T CB 1.417 70.289 68.868 0.007 0.000 1.068 40 T HN 0.797 nan 8.240 nan 0.000 0.481 41 E N 2.599 122.808 120.200 0.015 0.000 2.313 41 E HA 0.317 4.667 4.350 0.000 0.000 0.276 41 E C 0.323 176.938 176.600 0.026 0.000 1.031 41 E CA 0.003 56.417 56.400 0.023 0.000 0.857 41 E CB 0.532 30.244 29.700 0.020 0.000 1.040 41 E HN 0.613 nan 8.360 nan 0.000 0.408 42 L N 3.245 124.500 121.223 0.053 0.000 2.638 42 L HA 0.234 4.574 4.340 0.000 0.000 0.232 42 L C -0.183 176.749 176.870 0.103 0.000 1.099 42 L CA -0.085 54.793 54.840 0.063 0.000 0.883 42 L CB 0.682 42.822 42.059 0.134 0.000 1.136 42 L HN 0.315 nan 8.230 nan 0.000 0.492 43 V N 1.367 121.345 119.914 0.106 0.000 2.277 43 V HA 0.185 4.305 4.120 0.000 0.000 0.269 43 V C 0.255 176.384 176.094 0.059 0.000 1.036 43 V CA -0.567 61.798 62.300 0.107 0.000 0.821 43 V CB 0.911 32.779 31.823 0.075 0.000 1.052 43 V HN 0.135 nan 8.190 nan 0.000 0.462 44 Q N 2.874 122.707 119.800 0.054 0.000 2.256 44 Q HA 0.021 4.361 4.340 0.000 0.000 0.281 44 Q C 1.186 177.217 176.000 0.051 0.000 1.162 44 Q CA 0.536 56.365 55.803 0.044 0.000 0.943 44 Q CB 1.007 29.771 28.738 0.043 0.000 1.195 44 Q HN 0.947 nan 8.270 nan 0.000 0.403 45 S N 0.597 116.322 115.700 0.042 0.000 2.540 45 S HA 0.238 4.708 4.470 0.000 0.000 0.222 45 S C 0.804 175.432 174.600 0.046 0.000 1.008 45 S CA -0.374 57.852 58.200 0.042 0.000 0.939 45 S CB 0.735 63.953 63.200 0.029 0.000 0.865 45 S HN 0.247 nan 8.310 nan 0.000 0.499 46 S N 1.320 117.045 115.700 0.041 0.000 2.739 46 S HA 0.831 5.301 4.470 0.000 0.000 0.306 46 S C -0.111 174.514 174.600 0.041 0.000 1.115 46 S CA -0.325 57.898 58.200 0.038 0.000 0.985 46 S CB 1.715 64.932 63.200 0.029 0.000 1.133 46 S HN 0.664 nan 8.310 nan 0.000 0.541 47 S N -0.442 115.280 115.700 0.037 0.000 2.806 47 S HA 0.594 5.064 4.470 0.000 0.000 0.315 47 S C 0.481 175.098 174.600 0.029 0.000 1.127 47 S CA 0.057 58.279 58.200 0.036 0.000 0.918 47 S CB 1.001 64.222 63.200 0.036 0.000 1.240 47 S HN 0.790 nan 8.310 nan 0.000 0.552 48 T N -4.456 110.114 114.554 0.028 0.000 2.955 48 T HA 0.498 4.848 4.350 0.000 0.000 0.251 48 T C 1.509 176.221 174.700 0.021 0.000 1.002 48 T CA 0.727 62.840 62.100 0.023 0.000 0.970 48 T CB -0.232 68.650 68.868 0.022 0.000 1.091 48 T HN 2.085 nan 8.240 nan 0.000 0.495 49 G N 0.956 109.771 108.800 0.025 0.000 2.176 49 G HA2 -0.207 3.753 3.960 0.000 0.000 0.253 49 G HA3 -0.207 3.753 3.960 0.000 0.000 0.253 49 G C 0.050 174.962 174.900 0.020 0.000 0.979 49 G CA 0.262 45.376 45.100 0.022 0.000 0.641 49 G HN 0.819 nan 8.290 nan 0.000 0.530 50 K N -0.615 119.798 120.400 0.022 0.000 2.385 50 K HA 0.761 5.081 4.320 0.000 0.000 0.248 50 K C -0.126 176.489 176.600 0.026 0.000 0.955 50 K CA -0.633 55.666 56.287 0.020 0.000 0.816 50 K CB 2.266 34.775 32.500 0.016 0.000 1.250 50 K HN 0.424 nan 8.250 nan 0.000 0.434 51 I N 1.239 121.823 120.570 0.024 0.000 2.325 51 I HA 0.238 4.408 4.170 0.000 0.000 0.291 51 I C 0.059 176.194 176.117 0.031 0.000 1.019 51 I CA -0.568 60.752 61.300 0.033 0.000 1.302 51 I CB 0.803 38.819 38.000 0.026 0.000 1.401 51 I HN 0.585 nan 8.210 nan 0.000 0.485 52 c N 5.956 124.579 118.600 0.039 0.000 2.648 52 c HA -0.019 4.551 4.570 0.000 0.000 0.419 52 c C 2.018 176.125 174.090 0.028 0.000 1.352 52 c CA -0.689 55.657 56.329 0.028 0.000 1.816 52 c CB -0.526 41.997 42.510 0.022 0.000 2.598 52 c HN 0.850 nan 8.230 nan 0.000 0.598 53 N N 1.969 120.679 118.700 0.016 0.000 2.635 53 N HA -0.118 4.622 4.740 0.000 0.000 0.191 53 N C -0.018 175.500 175.510 0.015 0.000 1.155 53 N CA 1.046 54.106 53.050 0.016 0.000 0.927 53 N CB -0.244 38.247 38.487 0.008 0.000 0.976 53 N HN 0.748 nan 8.380 nan 0.000 0.448 54 N N -1.249 117.451 118.700 -0.000 0.000 2.710 54 N HA 0.339 5.079 4.740 0.000 0.000 0.257 54 N C -2.432 173.024 175.510 -0.090 0.000 1.327 54 N CA -1.556 51.474 53.050 -0.035 0.000 0.861 54 N CB 1.895 40.366 38.487 -0.027 0.000 1.532 54 N HN -0.331 nan 8.380 nan 0.000 0.499 55 P HA -0.049 nan 4.420 nan 0.000 0.218 55 P C -0.456 176.723 177.300 -0.203 0.000 1.149 55 P CA 1.313 64.263 63.100 -0.250 0.000 0.817 55 P CB -0.038 31.445 31.700 -0.361 0.000 0.785 56 H N -0.543 118.584 119.070 0.096 0.000 2.722 56 H HA 0.122 4.678 4.556 0.000 0.000 0.328 56 H C 0.448 175.821 175.328 0.077 0.000 1.067 56 H CA -0.308 55.812 56.048 0.119 0.000 1.447 56 H CB 0.278 30.168 29.762 0.214 0.000 1.469 56 H HN -0.215 nan 8.280 nan 0.000 0.544 57 R N 3.833 124.448 120.500 0.193 0.000 2.457 57 R HA 0.116 4.456 4.340 0.000 0.000 0.335 57 R C 0.212 176.593 176.300 0.135 0.000 1.003 57 R CA -0.068 56.110 56.100 0.131 0.000 1.003 57 R CB -1.855 28.515 30.300 0.117 0.000 0.950 57 R HN 0.507 nan 8.270 nan 0.000 0.428 58 I N 3.887 124.511 120.570 0.090 0.000 2.437 58 I HA 0.446 4.616 4.170 0.000 0.000 0.298 58 I C -0.259 175.859 176.117 0.001 0.000 0.984 58 I CA -0.916 60.409 61.300 0.040 0.000 1.214 58 I CB 1.814 39.825 38.000 0.018 0.000 1.365 58 I HN 0.375 nan 8.210 nan 0.000 0.469 59 L N 5.654 126.820 121.223 -0.094 0.000 2.404 59 L HA 0.407 4.747 4.340 0.000 0.000 0.272 59 L C -0.806 175.797 176.870 -0.445 0.000 0.980 59 L CA -0.299 54.422 54.840 -0.198 0.000 0.836 59 L CB 1.478 43.432 42.059 -0.174 0.000 1.238 59 L HN 0.413 nan 8.230 nan 0.000 0.408 60 D N 2.966 123.207 120.400 -0.265 0.000 2.325 60 D HA 0.253 4.893 4.640 0.000 0.000 0.251 60 D C 1.232 177.343 176.300 -0.315 0.000 1.196 60 D CA 0.578 54.415 54.000 -0.271 0.000 0.866 60 D CB 1.936 42.673 40.800 -0.104 0.000 1.101 60 D HN 0.721 nan 8.370 nan 0.000 0.476 61 G N 3.898 112.333 108.800 -0.609 0.000 2.450 61 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 61 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 61 G C 1.173 176.016 174.900 -0.096 0.000 1.130 61 G CA 1.099 45.856 45.100 -0.571 0.000 0.760 61 G HN 0.760 nan 8.290 nan 0.000 0.557 62 R N -1.816 118.670 120.500 -0.025 0.000 1.377 62 R HA -0.295 4.045 4.340 0.000 0.000 0.030 62 R C 1.820 178.161 176.300 0.068 0.000 0.958 62 R CA 1.845 57.986 56.100 0.067 0.000 1.957 62 R CB -1.614 28.789 30.300 0.171 0.000 0.198 62 R HN 0.660 nan 8.270 nan 0.000 0.728 63 A N -0.932 121.939 122.820 0.086 0.000 2.498 63 A HA 0.361 4.681 4.320 0.000 0.000 0.238 63 A C -0.067 177.447 177.584 -0.117 0.000 1.225 63 A CA 0.050 52.109 52.037 0.037 0.000 0.978 63 A CB 0.693 19.784 19.000 0.153 0.000 1.142 63 A HN 0.332 nan 8.150 nan 0.000 0.552 64 c N 0.947 119.475 118.600 -0.120 0.000 2.341 64 c HA 0.674 5.244 4.570 0.000 0.000 0.338 64 c C 0.624 174.574 174.090 -0.232 0.000 1.257 64 c CA -0.231 55.933 56.329 -0.274 0.000 1.883 64 c CB 0.967 43.263 42.510 -0.357 0.000 2.334 64 c HN 0.463 nan 8.230 nan 0.000 0.524 65 T N 2.951 117.384 114.554 -0.202 0.000 2.922 65 T HA 0.178 4.528 4.350 0.000 0.000 0.285 65 T C 1.132 175.619 174.700 -0.354 0.000 1.005 65 T CA -0.421 61.583 62.100 -0.161 0.000 1.061 65 T CB 1.056 69.891 68.868 -0.056 0.000 1.007 65 T HN 0.592 nan 8.240 nan 0.000 0.502 66 L N 3.279 124.138 121.223 -0.607 0.000 2.081 66 L HA -0.102 4.238 4.340 0.000 0.000 0.212 66 L C 1.983 178.448 176.870 -0.675 0.000 1.080 66 L CA 1.741 55.914 54.840 -1.111 0.000 0.754 66 L CB -0.714 40.498 42.059 -1.412 0.000 0.893 66 L HN 0.620 nan 8.230 nan 0.000 0.433 67 I N -0.011 120.279 120.570 -0.467 0.000 2.058 67 I HA -0.301 3.869 4.170 0.000 0.000 0.235 67 I C 2.248 178.169 176.117 -0.327 0.000 1.053 67 I CA 1.698 62.757 61.300 -0.401 0.000 1.313 67 I CB -1.396 36.439 38.000 -0.275 0.000 1.039 67 I HN 0.311 nan 8.210 nan 0.000 0.396 68 D N 0.910 121.191 120.400 -0.199 0.000 2.203 68 D HA -0.181 4.459 4.640 0.000 0.000 0.199 68 D C 2.149 178.339 176.300 -0.182 0.000 0.997 68 D CA 1.579 55.491 54.000 -0.146 0.000 0.863 68 D CB -0.111 40.639 40.800 -0.084 0.000 0.928 68 D HN 0.392 nan 8.370 nan 0.000 0.458 69 A N 0.375 123.034 122.820 -0.268 0.000 1.898 69 A HA -0.111 4.209 4.320 0.000 0.000 0.216 69 A C 2.200 179.696 177.584 -0.146 0.000 1.181 69 A CA 0.995 52.906 52.037 -0.209 0.000 0.620 69 A CB -0.631 18.149 19.000 -0.366 0.000 0.819 69 A HN 0.272 nan 8.150 nan 0.000 0.442 70 L N -0.318 120.745 121.223 -0.266 0.000 2.027 70 L HA -0.055 4.285 4.340 0.000 0.000 0.206 70 L C 2.276 179.054 176.870 -0.152 0.000 1.074 70 L CA 1.563 56.234 54.840 -0.283 0.000 0.745 70 L CB -0.320 41.432 42.059 -0.513 0.000 0.898 70 L HN 0.381 nan 8.230 nan 0.000 0.433 71 L N -0.282 120.796 121.223 -0.241 0.000 2.046 71 L HA 0.010 4.350 4.340 0.000 0.000 0.208 71 L C 1.469 178.324 176.870 -0.026 0.000 1.077 71 L CA 1.034 55.712 54.840 -0.270 0.000 0.747 71 L CB -0.796 40.869 42.059 -0.657 0.000 0.896 71 L HN 0.626 nan 8.230 nan 0.000 0.432 72 G N 0.041 108.864 108.800 0.038 0.000 2.181 72 G HA2 -0.189 3.771 3.960 0.000 0.000 0.152 72 G HA3 -0.189 3.771 3.960 0.000 0.000 0.152 72 G C -0.151 174.774 174.900 0.043 0.000 1.026 72 G CA -0.245 44.882 45.100 0.045 0.000 0.699 72 G HN 0.259 nan 8.290 nan 0.000 0.497 73 D N 0.281 120.706 120.400 0.042 0.000 2.533 73 D HA 0.149 4.789 4.640 0.000 0.000 0.236 73 D C -0.026 176.243 176.300 -0.052 0.000 1.137 73 D CA -1.047 52.907 54.000 -0.077 0.000 0.867 73 D CB 1.135 41.909 40.800 -0.042 0.000 1.170 73 D HN 0.116 nan 8.370 nan 0.000 0.474 74 P HA -0.227 nan 4.420 nan 0.000 0.219 74 P C 1.075 178.438 177.300 0.106 0.000 1.161 74 P CA 1.837 64.969 63.100 0.053 0.000 0.909 74 P CB -0.180 31.561 31.700 0.068 0.000 0.793 75 H N -2.078 117.015 119.070 0.039 0.000 2.563 75 H HA 0.094 4.650 4.556 0.000 0.000 0.272 75 H C 0.424 175.799 175.328 0.079 0.000 1.005 75 H CA 0.685 56.769 56.048 0.060 0.000 1.171 75 H CB -1.217 28.603 29.762 0.097 0.000 1.351 75 H HN 0.172 nan 8.280 nan 0.000 0.602 76 c N 0.464 118.939 118.600 -0.208 0.000 2.881 76 c HA 0.250 4.820 4.570 0.000 0.000 0.290 76 c C 2.154 176.316 174.090 0.120 0.000 1.362 76 c CA 0.216 56.534 56.329 -0.019 0.000 1.757 76 c CB -0.756 41.645 42.510 -0.181 0.000 2.265 76 c HN 0.766 nan 8.230 nan 0.000 0.600 77 D N 0.809 121.229 120.400 0.034 0.000 2.348 77 D HA 0.045 4.686 4.640 0.000 0.000 0.216 77 D C 1.679 177.971 176.300 -0.014 0.000 0.970 77 D CA 1.292 55.307 54.000 0.025 0.000 0.889 77 D CB -0.144 40.663 40.800 0.012 0.000 0.912 77 D HN 0.347 nan 8.370 nan 0.000 0.524 78 V N -0.713 119.133 119.914 -0.114 0.000 2.667 78 V HA -0.015 4.105 4.120 0.000 0.000 0.252 78 V C 1.851 177.774 176.094 -0.284 0.000 1.065 78 V CA 0.765 62.913 62.300 -0.253 0.000 1.083 78 V CB -0.978 30.580 31.823 -0.441 0.000 0.692 78 V HN 0.568 nan 8.190 nan 0.000 0.468 79 F N -0.131 119.819 119.950 -0.001 0.000 2.816 79 F HA 0.146 4.673 4.527 0.000 0.000 0.302 79 F C 1.419 177.260 175.800 0.069 0.000 1.178 79 F CA 0.084 58.104 58.000 0.033 0.000 1.421 79 F CB -0.461 38.553 39.000 0.024 0.000 1.114 79 F HN 0.165 nan 8.300 nan 0.000 0.573 80 Q N 1.236 121.136 119.800 0.166 0.000 2.263 80 Q HA -0.069 4.271 4.340 0.000 0.000 0.289 80 Q C 0.321 176.420 176.000 0.165 0.000 1.061 80 Q CA 0.225 56.116 55.803 0.146 0.000 0.927 80 Q CB 0.182 28.963 28.738 0.073 0.000 1.154 80 Q HN 0.255 nan 8.270 nan 0.000 0.378 81 N N 1.215 120.043 118.700 0.214 0.000 2.741 81 N HA -0.159 4.581 4.740 0.000 0.000 0.251 81 N C -0.930 174.716 175.510 0.226 0.000 1.112 81 N CA 0.917 54.090 53.050 0.205 0.000 0.750 81 N CB -0.507 38.057 38.487 0.129 0.000 1.119 81 N HN 0.545 nan 8.380 nan 0.000 0.561 82 E N 0.264 120.651 120.200 0.311 0.000 2.392 82 E HA 0.369 4.719 4.350 0.000 0.000 0.259 82 E C 0.870 177.761 176.600 0.485 0.000 1.108 82 E CA 0.293 56.916 56.400 0.371 0.000 0.916 82 E CB 0.794 30.768 29.700 0.457 0.000 0.989 82 E HN 0.413 nan 8.360 nan 0.000 0.432 83 T N -1.452 113.360 114.554 0.429 0.000 2.916 83 T HA 0.794 5.144 4.350 0.000 0.000 0.292 83 T C -0.927 174.075 174.700 0.503 0.000 1.064 83 T CA -1.037 61.236 62.100 0.288 0.000 1.011 83 T CB 1.180 70.079 68.868 0.052 0.000 1.152 83 T HN 0.620 nan 8.240 nan 0.000 0.510 84 W N -0.099 121.248 121.300 0.079 0.000 3.700 84 W HA 0.583 5.243 4.660 -0.000 0.000 0.279 84 W C -0.821 175.717 176.519 0.032 0.000 1.270 84 W CA -0.824 56.557 57.345 0.059 0.000 1.216 84 W CB 0.273 29.794 29.460 0.101 0.000 1.292 84 W HN 0.476 nan 8.180 nan 0.000 0.557 85 D N 1.197 121.680 120.400 0.138 0.000 2.183 85 D HA 0.019 4.659 4.640 0.000 0.000 0.205 85 D C -0.172 176.132 176.300 0.006 0.000 0.962 85 D CA 1.203 55.239 54.000 0.060 0.000 0.849 85 D CB 0.633 41.532 40.800 0.165 0.000 0.978 85 D HN 0.251 nan 8.370 nan 0.000 0.488 86 L N 0.640 121.902 121.223 0.065 0.000 2.446 86 L HA 0.330 4.670 4.340 0.000 0.000 0.268 86 L C -1.379 175.535 176.870 0.074 0.000 0.975 86 L CA -0.744 54.041 54.840 -0.092 0.000 0.848 86 L CB 1.395 43.151 42.059 -0.506 0.000 1.225 86 L HN -0.263 nan 8.230 nan 0.000 0.410 87 F N 5.025 124.917 119.950 -0.097 0.000 2.399 87 F HA 0.599 5.126 4.527 0.000 0.000 0.342 87 F C -0.231 175.393 175.800 -0.293 0.000 1.106 87 F CA -0.011 57.706 58.000 -0.471 0.000 1.196 87 F CB 1.142 39.502 39.000 -1.067 0.000 1.163 87 F HN 0.224 nan 8.300 nan 0.000 0.547 88 V N 5.851 125.484 119.914 -0.468 0.000 2.325 88 V HA 0.209 4.329 4.120 0.000 0.000 0.280 88 V C -0.461 175.526 176.094 -0.178 0.000 1.016 88 V CA -0.822 61.344 62.300 -0.225 0.000 0.818 88 V CB 1.088 32.786 31.823 -0.208 0.000 1.019 88 V HN 0.685 nan 8.190 nan 0.000 0.434 89 E N 4.727 124.933 120.200 0.009 0.000 2.289 89 E HA 0.405 4.755 4.350 0.000 0.000 0.278 89 E C -0.374 176.216 176.600 -0.016 0.000 1.032 89 E CA -0.662 55.753 56.400 0.025 0.000 0.854 89 E CB 1.228 30.953 29.700 0.043 0.000 1.046 89 E HN 0.422 nan 8.360 nan 0.000 0.409 90 R N 0.941 121.430 120.500 -0.018 0.000 2.536 90 R HA 0.150 4.490 4.340 0.000 0.000 0.279 90 R C 1.077 177.384 176.300 0.011 0.000 1.001 90 R CA -0.306 55.791 56.100 -0.005 0.000 1.027 90 R CB 1.075 31.377 30.300 0.002 0.000 1.096 90 R HN 0.615 nan 8.270 nan 0.000 0.502 91 S N -0.053 115.656 115.700 0.015 0.000 2.453 91 S HA -0.082 4.388 4.470 0.000 0.000 0.231 91 S C 0.958 175.582 174.600 0.040 0.000 1.005 91 S CA 0.826 59.038 58.200 0.020 0.000 0.949 91 S CB -0.145 63.063 63.200 0.013 0.000 0.774 91 S HN 0.628 nan 8.310 nan 0.000 0.510 92 N N 1.307 120.043 118.700 0.060 0.000 2.268 92 N HA 0.400 5.140 4.740 0.000 0.000 0.204 92 N C 0.036 175.649 175.510 0.171 0.000 1.124 92 N CA -0.159 52.952 53.050 0.102 0.000 0.838 92 N CB 0.229 38.775 38.487 0.099 0.000 0.994 92 N HN 0.465 nan 8.380 nan 0.000 0.489 93 A N 1.207 124.092 122.820 0.109 0.000 2.462 93 A HA 0.356 4.676 4.320 0.000 0.000 0.243 93 A C -0.272 177.390 177.584 0.131 0.000 1.076 93 A CA 0.147 52.225 52.037 0.069 0.000 0.773 93 A CB -0.188 18.809 19.000 -0.005 0.000 1.010 93 A HN 0.344 nan 8.150 nan 0.000 0.493 94 F N -0.239 119.785 119.950 0.122 0.000 2.620 94 F HA 0.782 5.309 4.527 0.000 0.000 0.320 94 F C -0.195 175.720 175.800 0.191 0.000 1.069 94 F CA -1.033 57.026 58.000 0.099 0.000 0.953 94 F CB 1.351 40.368 39.000 0.028 0.000 1.322 94 F HN 0.269 nan 8.300 nan 0.000 0.479 95 S N 1.051 116.929 115.700 0.297 0.000 2.437 95 S HA 0.313 4.783 4.470 0.000 0.000 0.305 95 S C -0.255 174.581 174.600 0.393 0.000 1.109 95 S CA -0.756 57.628 58.200 0.306 0.000 1.099 95 S CB 0.634 64.024 63.200 0.318 0.000 1.004 95 S HN 0.814 nan 8.310 nan 0.000 0.475 96 N N 1.905 120.832 118.700 0.378 0.000 2.467 96 N HA 0.273 5.013 4.740 0.000 0.000 0.278 96 N C -0.442 175.157 175.510 0.148 0.000 1.306 96 N CA -0.109 53.108 53.050 0.279 0.000 0.905 96 N CB 0.303 38.959 38.487 0.282 0.000 1.236 96 N HN 0.498 nan 8.380 nan 0.000 0.509 97 c N -0.486 118.177 118.600 0.106 0.000 3.327 97 c HA 0.426 4.996 4.570 0.000 0.000 0.366 97 c C -0.543 173.586 174.090 0.065 0.000 2.438 97 c CA -0.650 55.642 56.329 -0.062 0.000 1.438 97 c CB 0.329 42.526 42.510 -0.521 0.000 2.876 97 c HN 0.425 nan 8.230 nan 0.000 0.483 98 Y N 2.468 122.715 120.300 -0.089 0.000 2.620 98 Y HA 0.243 4.793 4.550 0.000 0.000 0.330 98 Y C -1.893 174.211 175.900 0.341 0.000 1.186 98 Y CA -0.493 57.705 58.100 0.164 0.000 1.467 98 Y CB 0.337 38.959 38.460 0.270 0.000 1.262 98 Y HN 0.462 nan 8.280 nan 0.000 0.550 99 P HA -0.075 nan 4.420 nan 0.000 0.258 99 P C -1.733 175.841 177.300 0.456 0.000 1.172 99 P CA 1.009 64.202 63.100 0.155 0.000 0.762 99 P CB -0.231 31.426 31.700 -0.072 0.000 0.764 100 Y N 0.764 121.200 120.300 0.227 0.000 2.581 100 Y HA 0.769 5.319 4.550 -0.000 0.000 0.345 100 Y C -1.019 174.940 175.900 0.098 0.000 1.036 100 Y CA -1.603 56.605 58.100 0.181 0.000 1.042 100 Y CB 1.768 40.295 38.460 0.112 0.000 1.289 100 Y HN 0.212 nan 8.280 nan 0.000 0.471 101 D N 2.023 122.524 120.400 0.168 0.000 2.575 101 D HA 0.598 5.238 4.640 0.000 0.000 0.236 101 D C -1.449 174.886 176.300 0.059 0.000 1.075 101 D CA -0.531 53.493 54.000 0.039 0.000 0.860 101 D CB 1.776 42.605 40.800 0.049 0.000 1.475 101 D HN 0.689 nan 8.370 nan 0.000 0.474 102 I N 3.178 123.779 120.570 0.052 0.000 2.542 102 I HA 0.275 4.445 4.170 0.000 0.000 0.278 102 I C -2.374 173.752 176.117 0.015 0.000 1.069 102 I CA -2.007 59.296 61.300 0.006 0.000 1.100 102 I CB 1.789 39.856 38.000 0.113 0.000 1.204 102 I HN 0.168 nan 8.210 nan 0.000 0.470 103 P HA 0.060 nan 4.420 nan 0.000 0.264 103 P C -0.070 177.284 177.300 0.091 0.000 1.229 103 P CA 0.583 63.676 63.100 -0.011 0.000 0.780 103 P CB 0.239 31.905 31.700 -0.056 0.000 0.808 104 D N 1.906 122.385 120.400 0.132 0.000 2.798 104 D HA -0.221 4.419 4.640 0.000 0.000 0.237 104 D C 0.336 176.740 176.300 0.173 0.000 1.092 104 D CA 0.361 54.479 54.000 0.195 0.000 0.727 104 D CB -1.446 39.540 40.800 0.310 0.000 1.087 104 D HN 0.418 nan 8.370 nan 0.000 0.437 105 Y N 0.545 120.844 120.300 -0.002 0.000 2.128 105 Y HA -0.176 4.374 4.550 -0.000 0.000 0.284 105 Y C 2.290 178.119 175.900 -0.118 0.000 1.154 105 Y CA 3.032 61.088 58.100 -0.073 0.000 1.149 105 Y CB -0.308 38.111 38.460 -0.068 0.000 0.976 105 Y HN 0.260 nan 8.280 nan 0.000 0.505 106 A N -0.743 122.187 122.820 0.183 0.000 1.940 106 A HA -0.225 4.095 4.320 0.000 0.000 0.219 106 A C 2.350 179.899 177.584 -0.059 0.000 1.176 106 A CA 2.226 54.311 52.037 0.081 0.000 0.631 106 A CB -1.101 17.945 19.000 0.077 0.000 0.814 106 A HN 0.524 nan 8.150 nan 0.000 0.446 107 S N -0.855 114.809 115.700 -0.061 0.000 2.406 107 S HA -0.043 4.427 4.470 0.000 0.000 0.228 107 S C 1.787 176.165 174.600 -0.371 0.000 1.020 107 S CA 1.086 59.219 58.200 -0.111 0.000 0.965 107 S CB -0.297 62.941 63.200 0.063 0.000 0.798 107 S HN 0.450 nan 8.310 nan 0.000 0.488 108 L N 2.552 123.389 121.223 -0.644 0.000 2.005 108 L HA 0.066 4.406 4.340 0.000 0.000 0.207 108 L C 2.349 178.839 176.870 -0.633 0.000 1.072 108 L CA 1.732 55.999 54.840 -0.956 0.000 0.744 108 L CB -0.773 40.624 42.059 -1.103 0.000 0.895 108 L HN 0.149 nan 8.230 nan 0.000 0.433 109 R N -1.191 118.960 120.500 -0.582 0.000 2.133 109 R HA -0.212 4.128 4.340 0.000 0.000 0.247 109 R C 2.372 178.492 176.300 -0.300 0.000 1.151 109 R CA 1.834 57.658 56.100 -0.460 0.000 0.971 109 R CB -0.386 29.707 30.300 -0.345 0.000 0.866 109 R HN 0.496 nan 8.270 nan 0.000 0.447 110 S N 0.268 115.823 115.700 -0.241 0.000 2.335 110 S HA -0.098 4.372 4.470 0.000 0.000 0.217 110 S C 1.944 176.462 174.600 -0.137 0.000 1.032 110 S CA 1.334 59.447 58.200 -0.145 0.000 0.985 110 S CB -0.214 62.926 63.200 -0.099 0.000 0.896 110 S HN 0.417 nan 8.310 nan 0.000 0.445 111 L N 0.890 121.998 121.223 -0.192 0.000 2.083 111 L HA 0.034 4.374 4.340 0.000 0.000 0.209 111 L C 2.200 178.980 176.870 -0.150 0.000 1.083 111 L CA 1.325 56.072 54.840 -0.155 0.000 0.752 111 L CB -1.305 40.647 42.059 -0.178 0.000 0.899 111 L HN 0.131 nan 8.230 nan 0.000 0.433 112 V N 0.968 120.749 119.914 -0.222 0.000 2.261 112 V HA -0.269 3.851 4.120 0.000 0.000 0.246 112 V C 3.110 179.233 176.094 0.048 0.000 1.047 112 V CA 1.890 64.095 62.300 -0.158 0.000 1.015 112 V CB -1.426 30.220 31.823 -0.294 0.000 0.642 112 V HN 0.600 nan 8.190 nan 0.000 0.446 113 A N -0.542 122.301 122.820 0.038 0.000 1.892 113 A HA -0.298 4.022 4.320 0.000 0.000 0.218 113 A C 2.544 180.251 177.584 0.205 0.000 1.188 113 A CA 2.574 54.762 52.037 0.251 0.000 0.631 113 A CB -0.941 18.099 19.000 0.067 0.000 0.822 113 A HN 0.474 nan 8.150 nan 0.000 0.447 114 S N -1.117 114.607 115.700 0.041 0.000 2.423 114 S HA -0.097 4.373 4.470 0.000 0.000 0.231 114 S C 2.240 176.784 174.600 -0.092 0.000 1.014 114 S CA 1.492 59.686 58.200 -0.010 0.000 0.965 114 S CB -0.372 62.820 63.200 -0.013 0.000 0.785 114 S HN 0.654 nan 8.310 nan 0.000 0.495 115 S N 0.144 115.773 115.700 -0.118 0.000 2.406 115 S HA 0.100 4.570 4.470 0.000 0.000 0.228 115 S C 1.463 175.834 174.600 -0.382 0.000 1.020 115 S CA 1.399 59.494 58.200 -0.175 0.000 0.965 115 S CB -0.791 62.338 63.200 -0.118 0.000 0.798 115 S HN 1.022 nan 8.310 nan 0.000 0.488 116 G N 0.524 108.924 108.800 -0.666 0.000 2.225 116 G HA2 -0.222 3.738 3.960 0.000 0.000 0.267 116 G HA3 -0.222 3.738 3.960 0.000 0.000 0.267 116 G C 0.183 173.999 174.900 -1.807 0.000 1.024 116 G CA 0.821 44.868 45.100 -1.755 0.000 0.784 116 G HN 0.843 nan 8.290 nan 0.000 0.507 117 T N -1.217 112.730 114.554 -1.011 0.000 2.956 117 T HA 0.589 4.939 4.350 0.000 0.000 0.312 117 T C 0.552 175.320 174.700 0.113 0.000 1.151 117 T CA -0.647 61.254 62.100 -0.331 0.000 1.024 117 T CB 1.185 69.953 68.868 -0.166 0.000 1.140 117 T HN 0.285 nan 8.240 nan 0.000 0.473 118 L N 2.270 123.701 121.223 0.346 0.000 2.857 118 L HA 0.264 4.604 4.340 0.000 0.000 0.249 118 L C 0.659 177.827 176.870 0.496 0.000 1.172 118 L CA -0.226 54.899 54.840 0.474 0.000 0.980 118 L CB 0.638 42.968 42.059 0.453 0.000 1.299 118 L HN 0.550 nan 8.230 nan 0.000 0.535 119 E N 0.920 121.298 120.200 0.297 0.000 2.752 119 E HA -0.104 4.247 4.350 0.000 0.000 0.241 119 E C -0.659 176.030 176.600 0.148 0.000 1.016 119 E CA 0.328 56.834 56.400 0.177 0.000 0.952 119 E CB -0.072 29.665 29.700 0.061 0.000 0.921 119 E HN 0.162 nan 8.360 nan 0.000 0.515 120 F N 2.745 122.602 119.950 -0.156 0.000 2.458 120 F HA 0.547 5.074 4.527 0.000 0.000 0.336 120 F C -0.165 175.386 175.800 -0.416 0.000 1.114 120 F CA -1.125 56.583 58.000 -0.488 0.000 0.987 120 F CB 0.921 39.577 39.000 -0.574 0.000 1.130 120 F HN 0.367 nan 8.300 nan 0.000 0.458 121 I N 5.261 125.139 120.570 -1.153 0.000 2.382 121 I HA 0.180 4.350 4.170 0.000 0.000 0.286 121 I C -0.259 175.272 176.117 -0.978 0.000 1.002 121 I CA -0.538 60.220 61.300 -0.902 0.000 1.135 121 I CB 1.776 39.156 38.000 -1.034 0.000 1.288 121 I HN 0.519 nan 8.210 nan 0.000 0.448 122 T N 6.121 120.431 114.554 -0.405 0.000 2.834 122 T HA 0.140 4.490 4.350 0.000 0.000 0.298 122 T C 0.018 174.580 174.700 -0.231 0.000 0.966 122 T CA -0.001 61.988 62.100 -0.185 0.000 1.141 122 T CB 0.304 69.206 68.868 0.057 0.000 0.905 122 T HN 0.487 nan 8.240 nan 0.000 0.535 123 E N 1.236 121.288 120.200 -0.246 0.000 2.202 123 E HA 0.448 4.798 4.350 0.000 0.000 0.272 123 E C 0.529 176.899 176.600 -0.383 0.000 0.951 123 E CA -0.778 55.401 56.400 -0.368 0.000 0.813 123 E CB 1.315 30.681 29.700 -0.557 0.000 1.151 123 E HN 0.705 nan 8.360 nan 0.000 0.398 124 G N 3.060 111.665 108.800 -0.326 0.000 3.316 124 G HA2 0.130 4.090 3.960 0.000 0.000 0.255 124 G HA3 0.130 4.090 3.960 0.000 0.000 0.255 124 G C -0.347 174.398 174.900 -0.259 0.000 0.880 124 G CA -0.243 44.729 45.100 -0.213 0.000 1.956 124 G HN 0.303 nan 8.290 nan 0.000 0.634 125 F N 0.445 120.334 119.950 -0.101 0.000 2.496 125 F HA 0.279 4.806 4.527 0.000 0.000 0.344 125 F C 1.126 176.581 175.800 -0.575 0.000 1.155 125 F CA 0.186 57.950 58.000 -0.393 0.000 1.302 125 F CB 1.286 40.048 39.000 -0.397 0.000 1.159 125 F HN -0.032 nan 8.300 nan 0.000 0.595 126 T N 2.325 116.532 114.554 -0.577 0.000 2.892 126 T HA 0.189 4.539 4.350 0.000 0.000 0.311 126 T C -1.180 173.188 174.700 -0.554 0.000 1.033 126 T CA -0.510 61.331 62.100 -0.432 0.000 0.991 126 T CB 0.063 68.805 68.868 -0.210 0.000 0.981 126 T HN 0.405 nan 8.240 nan 0.000 0.457 127 W N 3.344 124.681 121.300 0.062 0.000 2.085 127 W HA 0.316 4.976 4.660 -0.000 0.000 0.392 127 W C 0.345 176.855 176.519 -0.015 0.000 0.862 127 W CA -0.897 56.457 57.345 0.015 0.000 1.542 127 W CB -0.163 29.304 29.460 0.012 0.000 1.672 127 W HN 0.356 nan 8.180 nan 0.000 0.309 128 T N 1.743 116.360 114.554 0.106 0.000 2.761 128 T HA 0.433 4.783 4.350 0.000 0.000 0.296 128 T C 1.103 175.830 174.700 0.044 0.000 0.934 128 T CA 0.638 62.772 62.100 0.056 0.000 1.091 128 T CB 1.082 69.960 68.868 0.017 0.000 0.896 128 T HN 0.771 nan 8.240 nan 0.000 0.515 129 G N 2.092 110.904 108.800 0.019 0.000 2.201 129 G HA2 -0.176 3.784 3.960 0.000 0.000 0.212 129 G HA3 -0.176 3.784 3.960 0.000 0.000 0.212 129 G C 0.079 174.932 174.900 -0.079 0.000 0.994 129 G CA -0.098 44.993 45.100 -0.015 0.000 0.644 129 G HN 1.145 nan 8.290 nan 0.000 0.508 130 V N -2.274 117.593 119.914 -0.078 0.000 3.126 130 V HA 0.938 5.058 4.120 0.000 0.000 0.314 130 V C 0.148 176.194 176.094 -0.079 0.000 1.138 130 V CA -0.453 61.745 62.300 -0.170 0.000 1.034 130 V CB 1.603 33.224 31.823 -0.337 0.000 1.075 130 V HN 0.302 nan 8.190 nan 0.000 0.442 131 T N 2.501 116.990 114.554 -0.108 0.000 2.799 131 T HA 0.542 4.892 4.350 0.000 0.000 0.286 131 T C -0.199 174.458 174.700 -0.070 0.000 0.973 131 T CA -0.239 61.818 62.100 -0.072 0.000 1.035 131 T CB 1.174 69.986 68.868 -0.094 0.000 0.932 131 T HN 0.839 nan 8.240 nan 0.000 0.469 132 Q N 1.423 121.207 119.800 -0.027 0.000 2.738 132 Q HA 0.426 4.766 4.340 0.000 0.000 0.197 132 Q C 0.017 176.007 176.000 -0.017 0.000 1.012 132 Q CA -1.303 54.491 55.803 -0.015 0.000 0.968 132 Q CB 0.502 29.276 28.738 0.060 0.000 1.590 132 Q HN 0.561 nan 8.270 nan 0.000 0.490 133 N N 0.115 118.831 118.700 0.027 0.000 2.698 133 N HA -0.166 4.574 4.740 0.000 0.000 0.258 133 N C -0.493 175.007 175.510 -0.018 0.000 0.978 133 N CA 0.965 54.044 53.050 0.047 0.000 0.777 133 N CB -1.541 36.982 38.487 0.060 0.000 0.907 133 N HN 0.699 nan 8.380 nan 0.000 0.543 134 G N -1.324 107.420 108.800 -0.093 0.000 2.476 134 G HA2 0.606 4.566 3.960 0.000 0.000 0.269 134 G HA3 0.606 4.566 3.960 0.000 0.000 0.269 134 G C 0.546 175.322 174.900 -0.207 0.000 1.195 134 G CA 0.207 45.147 45.100 -0.266 0.000 0.843 134 G HN 0.442 nan 8.290 nan 0.000 0.545 135 G N -1.413 107.252 108.800 -0.224 0.000 2.949 135 G HA2 0.641 4.601 3.960 0.000 0.000 0.285 135 G HA3 0.641 4.601 3.960 0.000 0.000 0.285 135 G C -1.144 173.756 174.900 0.000 0.000 1.395 135 G CA -0.089 45.012 45.100 0.001 0.000 0.901 135 G HN 1.023 nan 8.290 nan 0.000 0.519 136 S N -2.038 113.777 115.700 0.192 0.000 2.588 136 S HA 0.515 4.985 4.470 0.000 0.000 0.275 136 S C 1.307 176.000 174.600 0.154 0.000 1.130 136 S CA 0.437 58.772 58.200 0.225 0.000 0.855 136 S CB 1.553 65.088 63.200 0.560 0.000 1.116 136 S HN 1.322 nan 8.310 nan 0.000 0.472 137 S N 1.804 117.567 115.700 0.105 0.000 2.481 137 S HA 0.071 4.541 4.470 0.000 0.000 0.231 137 S C 1.332 175.975 174.600 0.071 0.000 0.996 137 S CA 0.692 58.929 58.200 0.062 0.000 0.942 137 S CB -0.359 62.858 63.200 0.028 0.000 0.768 137 S HN 0.986 nan 8.310 nan 0.000 0.520 138 A N -0.472 122.412 122.820 0.107 0.000 2.370 138 A HA 0.477 4.797 4.320 0.000 0.000 0.238 138 A C 0.723 178.374 177.584 0.113 0.000 1.289 138 A CA -0.212 51.873 52.037 0.081 0.000 0.885 138 A CB -0.804 18.202 19.000 0.009 0.000 0.961 138 A HN 0.561 nan 8.150 nan 0.000 0.499 139 c N 0.336 119.012 118.600 0.126 0.000 3.482 139 c HA 0.365 4.935 4.570 0.000 0.000 0.208 139 c C -0.008 174.125 174.090 0.073 0.000 1.306 139 c CA -0.805 55.572 56.329 0.081 0.000 1.254 139 c CB -1.276 41.310 42.510 0.125 0.000 1.832 139 c HN 0.456 nan 8.230 nan 0.000 0.554 140 K N 2.171 122.606 120.400 0.058 0.000 2.167 140 K HA 0.137 4.457 4.320 0.000 0.000 0.275 140 K C 0.520 177.150 176.600 0.050 0.000 1.103 140 K CA 0.114 56.432 56.287 0.051 0.000 0.963 140 K CB 0.088 32.613 32.500 0.042 0.000 1.243 140 K HN 0.559 nan 8.250 nan 0.000 0.407 141 R N 2.902 123.432 120.500 0.050 0.000 2.272 141 R HA 0.192 4.532 4.340 0.000 0.000 0.334 141 R C 0.216 176.542 176.300 0.044 0.000 1.117 141 R CA 0.530 56.658 56.100 0.048 0.000 0.966 141 R CB -0.045 30.284 30.300 0.048 0.000 1.049 141 R HN 0.718 nan 8.270 nan 0.000 0.477 142 G N 4.958 113.784 108.800 0.044 0.000 2.750 142 G HA2 -0.255 3.705 3.960 0.000 0.000 0.228 142 G HA3 -0.255 3.705 3.960 0.000 0.000 0.228 142 G C -1.753 173.166 174.900 0.032 0.000 1.367 142 G CA -0.468 44.654 45.100 0.035 0.000 0.871 142 G HN 0.497 nan 8.290 nan 0.000 0.560 143 P HA 0.124 nan 4.420 nan 0.000 0.218 143 P C 1.380 178.693 177.300 0.023 0.000 1.148 143 P CA 2.262 65.376 63.100 0.022 0.000 0.822 143 P CB -0.067 31.643 31.700 0.017 0.000 0.784 144 A N -0.640 122.194 122.820 0.024 0.000 2.280 144 A HA 0.253 4.573 4.320 0.000 0.000 0.268 144 A C 0.544 178.148 177.584 0.033 0.000 1.111 144 A CA -0.314 51.737 52.037 0.023 0.000 0.814 144 A CB -0.244 18.768 19.000 0.020 0.000 1.093 144 A HN 0.003 nan 8.150 nan 0.000 0.498 145 N N -0.960 117.758 118.700 0.030 0.000 2.399 145 N HA 0.558 5.298 4.740 0.000 0.000 0.250 145 N C 0.340 175.890 175.510 0.067 0.000 1.272 145 N CA 0.933 54.011 53.050 0.047 0.000 0.928 145 N CB 0.904 39.408 38.487 0.027 0.000 1.158 145 N HN 0.986 nan 8.380 nan 0.000 0.463 146 G N -1.417 107.450 108.800 0.112 0.000 2.578 146 G HA2 0.587 4.547 3.960 0.000 0.000 0.302 146 G HA3 0.587 4.547 3.960 0.000 0.000 0.302 146 G C -1.936 173.140 174.900 0.293 0.000 1.243 146 G CA -0.318 44.871 45.100 0.149 0.000 0.843 146 G HN 0.379 nan 8.290 nan 0.000 0.486 147 F N -1.593 118.365 119.950 0.014 0.000 2.817 147 F HA 0.667 5.194 4.527 0.000 0.000 0.317 147 F C -1.253 174.510 175.800 -0.063 0.000 1.168 147 F CA -1.842 56.154 58.000 -0.007 0.000 0.911 147 F CB 0.873 39.958 39.000 0.142 0.000 1.337 147 F HN 0.446 nan 8.300 nan 0.000 0.464 148 F N 2.396 121.917 119.950 -0.715 0.000 2.612 148 F HA 0.089 4.616 4.527 0.000 0.000 0.389 148 F C 1.793 177.492 175.800 -0.169 0.000 1.055 148 F CA 1.054 58.781 58.000 -0.456 0.000 1.232 148 F CB 0.452 39.066 39.000 -0.643 0.000 1.044 148 F HN 0.488 nan 8.300 nan 0.000 0.560 149 S N 2.781 118.505 115.700 0.039 0.000 2.402 149 S HA -0.226 4.244 4.470 0.000 0.000 0.233 149 S C 1.766 176.348 174.600 -0.029 0.000 1.030 149 S CA 1.004 59.215 58.200 0.018 0.000 1.003 149 S CB -0.123 63.061 63.200 -0.026 0.000 0.813 149 S HN 0.603 nan 8.310 nan 0.000 0.477 150 R N 0.895 121.344 120.500 -0.085 0.000 2.317 150 R HA 0.488 4.828 4.340 0.000 0.000 0.208 150 R C 0.087 176.434 176.300 0.079 0.000 0.914 150 R CA -0.034 55.940 56.100 -0.211 0.000 1.060 150 R CB -0.751 29.312 30.300 -0.396 0.000 1.015 150 R HN 0.472 nan 8.270 nan 0.000 0.498 151 L N 0.364 121.694 121.223 0.178 0.000 2.319 151 L HA 0.437 4.777 4.340 0.000 0.000 0.267 151 L C 0.021 177.139 176.870 0.412 0.000 1.011 151 L CA -0.973 54.051 54.840 0.307 0.000 0.818 151 L CB 1.503 43.745 42.059 0.304 0.000 1.316 151 L HN -0.149 nan 8.230 nan 0.000 0.432 152 N N 1.172 120.053 118.700 0.301 0.000 2.623 152 N HA 0.104 4.844 4.740 0.000 0.000 0.256 152 N C -1.314 174.222 175.510 0.042 0.000 1.045 152 N CA -0.484 52.664 53.050 0.165 0.000 0.863 152 N CB 0.916 39.440 38.487 0.061 0.000 1.182 152 N HN 0.430 nan 8.380 nan 0.000 0.523 153 W N 5.906 127.032 121.300 -0.289 0.000 2.381 153 W HA 0.232 4.892 4.660 -0.000 0.000 0.321 153 W C -0.777 175.579 176.519 -0.271 0.000 1.407 153 W CA -0.421 56.646 57.345 -0.463 0.000 1.274 153 W CB 0.102 29.021 29.460 -0.900 0.000 1.310 153 W HN 0.366 nan 8.180 nan 0.000 0.551 154 L N 7.017 128.415 121.223 0.291 0.000 2.309 154 L HA 0.501 4.841 4.340 0.000 0.000 0.282 154 L C 0.600 177.648 176.870 0.297 0.000 1.036 154 L CA -0.421 54.486 54.840 0.111 0.000 0.806 154 L CB 1.569 43.578 42.059 -0.083 0.000 1.220 154 L HN 0.327 nan 8.230 nan 0.000 0.429 155 T N -1.148 113.433 114.554 0.045 0.000 2.883 155 T HA 0.381 4.731 4.350 0.000 0.000 0.296 155 T C -0.617 174.041 174.700 -0.069 0.000 1.117 155 T CA -1.260 60.882 62.100 0.069 0.000 1.006 155 T CB 1.798 70.577 68.868 -0.148 0.000 1.191 155 T HN 0.575 nan 8.240 nan 0.000 0.508 156 K N 0.244 120.686 120.400 0.070 0.000 2.455 156 K HA 0.404 4.724 4.320 0.000 0.000 0.269 156 K C -0.200 176.367 176.600 -0.055 0.000 0.972 156 K CA -0.483 55.821 56.287 0.027 0.000 0.938 156 K CB 0.291 32.861 32.500 0.116 0.000 0.931 156 K HN 0.534 nan 8.250 nan 0.000 0.507 157 S N 1.188 116.859 115.700 -0.048 0.000 2.677 157 S HA 0.161 4.631 4.470 0.000 0.000 0.283 157 S C -1.195 173.396 174.600 -0.016 0.000 1.159 157 S CA -0.584 57.592 58.200 -0.041 0.000 1.001 157 S CB 0.567 63.737 63.200 -0.051 0.000 1.032 157 S HN 0.799 nan 8.310 nan 0.000 0.487 158 E N 2.690 122.882 120.200 -0.013 0.000 2.230 158 E HA -0.152 4.198 4.350 0.000 0.000 0.206 158 E C -0.331 176.273 176.600 0.008 0.000 1.309 158 E CA 0.727 57.125 56.400 -0.003 0.000 0.697 158 E CB -1.672 28.027 29.700 -0.002 0.000 1.146 158 E HN 0.899 nan 8.360 nan 0.000 0.363 159 S N -2.257 113.449 115.700 0.010 0.000 3.524 159 S HA -0.090 4.380 4.470 0.000 0.000 0.377 159 S C -0.138 174.489 174.600 0.044 0.000 0.949 159 S CA 0.878 59.092 58.200 0.024 0.000 1.264 159 S CB -1.048 62.162 63.200 0.016 0.000 0.918 159 S HN 1.080 nan 8.310 nan 0.000 0.517 160 A N 0.354 123.213 122.820 0.066 0.000 2.544 160 A HA 0.772 5.092 4.320 0.000 0.000 0.291 160 A C -1.552 176.135 177.584 0.172 0.000 1.055 160 A CA -0.728 51.370 52.037 0.103 0.000 0.651 160 A CB 1.010 20.052 19.000 0.069 0.000 1.296 160 A HN 1.009 nan 8.150 nan 0.000 0.431 161 Y N 0.628 120.962 120.300 0.056 0.000 2.278 161 Y HA 0.461 5.011 4.550 0.000 0.000 0.328 161 Y C -2.897 173.040 175.900 0.062 0.000 1.166 161 Y CA -1.453 56.692 58.100 0.075 0.000 1.211 161 Y CB 1.754 40.284 38.460 0.117 0.000 1.167 161 Y HN 0.589 nan 8.280 nan 0.000 0.434 162 P HA -0.038 nan 4.420 nan 0.000 0.270 162 P C -0.802 176.637 177.300 0.231 0.000 1.221 162 P CA -0.057 63.153 63.100 0.183 0.000 0.788 162 P CB 0.717 32.475 31.700 0.097 0.000 0.904 163 V N 3.710 123.704 119.914 0.133 0.000 2.326 163 V HA 0.042 4.162 4.120 0.000 0.000 0.249 163 V C 0.529 176.684 176.094 0.101 0.000 1.114 163 V CA 0.160 62.519 62.300 0.098 0.000 1.028 163 V CB -1.049 30.803 31.823 0.049 0.000 1.170 163 V HN 0.335 nan 8.190 nan 0.000 0.494 164 L N 4.287 125.599 121.223 0.149 0.000 2.461 164 L HA 0.281 4.621 4.340 0.000 0.000 0.272 164 L C 0.487 177.410 176.870 0.088 0.000 1.197 164 L CA 0.210 55.143 54.840 0.155 0.000 0.836 164 L CB 0.244 42.462 42.059 0.265 0.000 1.105 164 L HN 0.630 nan 8.230 nan 0.000 0.477 165 N N 1.792 120.526 118.700 0.056 0.000 2.827 165 N HA 0.325 5.065 4.740 0.000 0.000 0.240 165 N C -1.394 174.092 175.510 -0.039 0.000 1.352 165 N CA -0.426 52.625 53.050 0.001 0.000 0.760 165 N CB 1.073 39.555 38.487 -0.008 0.000 1.426 165 N HN 0.324 nan 8.380 nan 0.000 0.561 166 V N -0.163 119.710 119.914 -0.068 0.000 2.513 166 V HA 0.773 4.893 4.120 0.000 0.000 0.299 166 V C 0.088 176.121 176.094 -0.101 0.000 1.035 166 V CA -0.380 61.832 62.300 -0.147 0.000 0.889 166 V CB 1.495 33.090 31.823 -0.379 0.000 0.988 166 V HN 0.322 nan 8.190 nan 0.000 0.440 167 T N 6.172 120.688 114.554 -0.064 0.000 2.855 167 T HA 0.743 5.093 4.350 0.000 0.000 0.281 167 T C -0.521 174.194 174.700 0.025 0.000 1.007 167 T CA -0.201 61.880 62.100 -0.031 0.000 1.009 167 T CB 1.393 70.238 68.868 -0.038 0.000 0.983 167 T HN 0.888 nan 8.240 nan 0.000 0.455 168 M N 4.302 123.929 119.600 0.046 0.000 2.134 168 M HA 0.407 4.887 4.480 0.000 0.000 0.249 168 M C -2.930 173.402 176.300 0.052 0.000 0.955 168 M CA -2.165 53.185 55.300 0.084 0.000 1.037 168 M CB 1.303 34.067 32.600 0.273 0.000 2.110 168 M HN 0.165 nan 8.290 nan 0.000 0.449 169 P HA 0.151 nan 4.420 nan 0.000 0.267 169 P C -0.942 176.353 177.300 -0.008 0.000 1.200 169 P CA 0.135 63.233 63.100 -0.003 0.000 0.772 169 P CB 0.467 32.154 31.700 -0.023 0.000 0.855 170 N N 2.174 120.849 118.700 -0.041 0.000 2.955 170 N HA 0.123 4.863 4.740 0.000 0.000 0.242 170 N C -0.148 175.267 175.510 -0.158 0.000 1.123 170 N CA -0.042 52.937 53.050 -0.120 0.000 0.949 170 N CB -0.939 37.475 38.487 -0.121 0.000 1.214 170 N HN 0.221 nan 8.380 nan 0.000 0.504 171 N N 0.754 119.364 118.700 -0.151 0.000 2.322 171 N HA 0.042 4.782 4.740 0.000 0.000 0.194 171 N C -0.587 174.811 175.510 -0.186 0.000 1.126 171 N CA -0.143 52.828 53.050 -0.132 0.000 0.845 171 N CB 0.497 38.935 38.487 -0.081 0.000 0.976 171 N HN 0.495 nan 8.380 nan 0.000 0.475 172 D N -0.586 119.606 120.400 -0.348 0.000 2.466 172 D HA -0.002 4.638 4.640 0.000 0.000 0.262 172 D C 0.939 176.987 176.300 -0.421 0.000 1.177 172 D CA -0.005 53.700 54.000 -0.492 0.000 1.035 172 D CB 0.645 40.727 40.800 -1.198 0.000 1.105 172 D HN 0.180 nan 8.370 nan 0.000 0.551 173 N N -0.978 117.546 118.700 -0.293 0.000 2.280 173 N HA 0.085 4.825 4.740 0.000 0.000 0.192 173 N C 0.096 175.590 175.510 -0.025 0.000 1.109 173 N CA -0.242 52.752 53.050 -0.094 0.000 0.855 173 N CB -0.441 38.067 38.487 0.036 0.000 0.974 173 N HN 0.376 nan 8.380 nan 0.000 0.482 174 F N -1.727 118.192 119.950 -0.051 0.000 2.639 174 F HA 0.761 5.288 4.527 0.000 0.000 0.339 174 F C -0.656 175.091 175.800 -0.089 0.000 1.071 174 F CA -1.836 56.130 58.000 -0.058 0.000 0.994 174 F CB 0.428 39.397 39.000 -0.051 0.000 1.341 174 F HN -0.234 nan 8.300 nan 0.000 0.498 175 D N 1.168 121.676 120.400 0.181 0.000 2.304 175 D HA 0.287 4.927 4.640 0.000 0.000 0.250 175 D C -0.729 175.623 176.300 0.087 0.000 1.107 175 D CA -0.208 53.836 54.000 0.073 0.000 0.885 175 D CB 1.337 42.188 40.800 0.086 0.000 1.192 175 D HN 0.449 nan 8.370 nan 0.000 0.436 176 K N 1.317 121.670 120.400 -0.079 0.000 2.182 176 K HA 0.438 4.758 4.320 0.000 0.000 0.262 176 K C -0.662 175.917 176.600 -0.035 0.000 0.957 176 K CA -1.043 55.097 56.287 -0.245 0.000 0.842 176 K CB 1.926 34.020 32.500 -0.676 0.000 1.099 176 K HN 0.175 nan 8.250 nan 0.000 0.438 177 L N 4.098 125.362 121.223 0.068 0.000 2.283 177 L HA 0.330 4.670 4.340 0.000 0.000 0.281 177 L C -1.598 175.460 176.870 0.314 0.000 1.033 177 L CA -0.258 54.722 54.840 0.233 0.000 0.848 177 L CB 0.052 42.255 42.059 0.240 0.000 1.226 177 L HN 0.444 nan 8.230 nan 0.000 0.429 178 Y N 5.610 126.189 120.300 0.464 0.000 2.313 178 Y HA 0.488 5.038 4.550 0.000 0.000 0.332 178 Y C 0.322 176.547 175.900 0.542 0.000 1.071 178 Y CA -0.348 58.074 58.100 0.537 0.000 1.169 178 Y CB 1.543 40.310 38.460 0.513 0.000 1.192 178 Y HN 0.581 nan 8.280 nan 0.000 0.487 179 I N 5.158 126.133 120.570 0.675 0.000 2.410 179 I HA 0.445 4.615 4.170 0.000 0.000 0.286 179 I C -1.279 175.063 176.117 0.375 0.000 1.009 179 I CA -0.481 61.049 61.300 0.382 0.000 1.111 179 I CB 0.814 38.956 38.000 0.236 0.000 1.262 179 I HN 0.761 nan 8.210 nan 0.000 0.443 180 W N 5.619 127.071 121.300 0.254 0.000 3.349 180 W HA 0.928 5.588 4.660 0.000 0.000 0.325 180 W C -0.739 175.871 176.519 0.151 0.000 1.198 180 W CA -1.075 56.365 57.345 0.159 0.000 0.985 180 W CB 0.592 30.116 29.460 0.106 0.000 1.556 180 W HN 0.750 nan 8.180 nan 0.000 0.610 181 G N -0.315 108.763 108.800 0.464 0.000 2.550 181 G HA2 0.519 4.479 3.960 0.000 0.000 0.293 181 G HA3 0.519 4.479 3.960 0.000 0.000 0.293 181 G C -2.033 173.062 174.900 0.325 0.000 1.402 181 G CA -0.322 44.969 45.100 0.319 0.000 0.784 181 G HN 1.105 nan 8.290 nan 0.000 0.482 182 V N -1.108 118.924 119.914 0.198 0.000 2.876 182 V HA 0.775 4.895 4.120 0.000 0.000 0.312 182 V C -0.872 175.119 176.094 -0.171 0.000 1.085 182 V CA -0.848 61.445 62.300 -0.012 0.000 0.945 182 V CB 1.735 33.530 31.823 -0.046 0.000 1.017 182 V HN 1.072 nan 8.190 nan 0.000 0.428 183 H N 5.090 123.965 119.070 -0.325 0.000 2.489 183 H HA 0.497 5.053 4.556 0.000 0.000 0.322 183 H C -1.049 174.160 175.328 -0.197 0.000 1.091 183 H CA -0.776 55.114 56.048 -0.263 0.000 1.291 183 H CB 1.015 30.689 29.762 -0.146 0.000 1.436 183 H HN 0.856 nan 8.280 nan 0.000 0.480 184 H N 6.208 125.215 119.070 -0.106 0.000 2.700 184 H HA 0.207 4.763 4.556 -0.000 0.000 0.269 184 H C -2.401 172.745 175.328 -0.303 0.000 1.222 184 H CA -1.955 53.994 56.048 -0.164 0.000 1.254 184 H CB 0.769 30.550 29.762 0.031 0.000 1.413 184 H HN 0.537 nan 8.280 nan 0.000 0.507 185 P HA -0.090 nan 4.420 nan 0.000 0.267 185 P C 1.148 178.490 177.300 0.071 0.000 1.200 185 P CA 0.304 63.345 63.100 -0.099 0.000 0.772 185 P CB 0.945 32.658 31.700 0.022 0.000 0.855 186 S N 0.529 116.308 115.700 0.130 0.000 2.402 186 S HA -0.027 4.443 4.470 0.000 0.000 0.229 186 S C 0.818 175.475 174.600 0.095 0.000 1.021 186 S CA 1.302 59.573 58.200 0.118 0.000 0.974 186 S CB -0.871 62.403 63.200 0.123 0.000 0.800 186 S HN 0.669 nan 8.310 nan 0.000 0.484 187 T N -2.262 112.345 114.554 0.087 0.000 2.816 187 T HA 0.471 4.821 4.350 0.000 0.000 0.299 187 T C 0.120 174.859 174.700 0.065 0.000 1.230 187 T CA -0.861 61.282 62.100 0.072 0.000 1.007 187 T CB 1.038 69.948 68.868 0.070 0.000 1.289 187 T HN -0.085 nan 8.240 nan 0.000 0.508 188 N N 0.305 119.038 118.700 0.054 0.000 2.120 188 N HA -0.105 4.635 4.740 0.000 0.000 0.188 188 N C 1.757 177.295 175.510 0.047 0.000 1.024 188 N CA 1.451 54.531 53.050 0.050 0.000 0.852 188 N CB -0.467 38.043 38.487 0.040 0.000 1.003 188 N HN 0.603 nan 8.380 nan 0.000 0.424 189 Q N 1.101 120.926 119.800 0.042 0.000 2.112 189 Q HA -0.107 4.233 4.340 0.000 0.000 0.206 189 Q C 1.913 177.930 176.000 0.029 0.000 0.987 189 Q CA 1.188 57.011 55.803 0.032 0.000 0.858 189 Q CB -0.261 28.495 28.738 0.031 0.000 0.905 189 Q HN 0.487 nan 8.270 nan 0.000 0.420 190 E N -0.161 120.065 120.200 0.043 0.000 2.051 190 E HA -0.279 4.071 4.350 0.000 0.000 0.192 190 E C 2.006 178.627 176.600 0.035 0.000 0.991 190 E CA 1.160 57.586 56.400 0.043 0.000 0.799 190 E CB 0.066 29.820 29.700 0.090 0.000 0.748 190 E HN 0.290 nan 8.360 nan 0.000 0.449 191 Q N 0.273 120.125 119.800 0.086 0.000 2.002 191 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 191 Q C 2.087 178.154 176.000 0.112 0.000 0.988 191 Q CA 3.232 59.131 55.803 0.160 0.000 0.843 191 Q CB -0.707 28.110 28.738 0.132 0.000 0.908 191 Q HN 0.344 nan 8.270 nan 0.000 0.420 192 T N -1.071 113.521 114.554 0.064 0.000 2.915 192 T HA -0.088 4.262 4.350 0.000 0.000 0.269 192 T C 1.726 176.432 174.700 0.010 0.000 1.071 192 T CA 1.197 63.324 62.100 0.045 0.000 1.132 192 T CB -0.423 68.466 68.868 0.035 0.000 0.878 192 T HN 0.280 nan 8.240 nan 0.000 0.479 193 N N 0.655 119.343 118.700 -0.021 0.000 2.216 193 N HA 0.014 4.754 4.740 0.000 0.000 0.183 193 N C 1.538 176.976 175.510 -0.120 0.000 1.017 193 N CA 0.837 53.855 53.050 -0.053 0.000 0.861 193 N CB -0.148 38.310 38.487 -0.048 0.000 0.986 193 N HN 0.266 nan 8.380 nan 0.000 0.428 194 L N -0.580 120.494 121.223 -0.248 0.000 2.168 194 L HA 0.052 4.392 4.340 0.000 0.000 0.203 194 L C 0.826 177.419 176.870 -0.462 0.000 1.078 194 L CA 1.246 55.781 54.840 -0.509 0.000 0.780 194 L CB -0.468 41.014 42.059 -0.963 0.000 0.939 194 L HN 0.180 nan 8.230 nan 0.000 0.451 195 Y N -2.725 117.635 120.300 0.101 0.000 2.612 195 Y HA 0.370 4.920 4.550 0.000 0.000 0.250 195 Y C 1.494 177.410 175.900 0.027 0.000 1.175 195 Y CA -0.184 57.952 58.100 0.060 0.000 1.205 195 Y CB 0.254 38.590 38.460 -0.207 0.000 1.201 195 Y HN -0.181 nan 8.280 nan 0.000 0.532 196 V N -2.067 117.926 119.914 0.132 0.000 0.565 196 V HA -0.492 3.628 4.120 0.000 0.000 0.092 196 V C 0.809 176.947 176.094 0.073 0.000 1.978 196 V CA 1.871 64.228 62.300 0.096 0.000 3.460 196 V CB -1.324 30.572 31.823 0.122 0.000 0.751 196 V HN 0.373 nan 8.190 nan 0.000 0.781 197 Q N -0.119 119.719 119.800 0.062 0.000 2.349 197 Q HA 0.564 4.904 4.340 0.000 0.000 0.287 197 Q C 1.058 177.077 176.000 0.031 0.000 1.044 197 Q CA 0.940 56.757 55.803 0.024 0.000 0.918 197 Q CB 0.672 29.393 28.738 -0.028 0.000 1.242 197 Q HN 0.710 nan 8.270 nan 0.000 0.405 198 A N 1.606 124.438 122.820 0.021 0.000 2.119 198 A HA 0.076 4.396 4.320 0.000 0.000 0.216 198 A C 0.658 178.251 177.584 0.015 0.000 1.152 198 A CA 0.975 53.027 52.037 0.024 0.000 0.708 198 A CB 0.332 19.344 19.000 0.019 0.000 0.805 198 A HN 0.448 nan 8.150 nan 0.000 0.460 199 S N -1.091 114.603 115.700 -0.009 0.000 2.677 199 S HA 0.568 5.038 4.470 0.000 0.000 0.283 199 S C 0.110 174.664 174.600 -0.076 0.000 1.159 199 S CA -0.027 58.156 58.200 -0.028 0.000 1.001 199 S CB 0.813 64.000 63.200 -0.022 0.000 1.032 199 S HN 0.678 nan 8.310 nan 0.000 0.487 200 G N 2.284 111.013 108.800 -0.120 0.000 2.543 200 G HA2 0.724 4.684 3.960 0.000 0.000 0.290 200 G HA3 0.724 4.684 3.960 0.000 0.000 0.290 200 G C -0.668 174.132 174.900 -0.167 0.000 1.310 200 G CA -0.743 44.230 45.100 -0.212 0.000 1.025 200 G HN 0.875 nan 8.290 nan 0.000 0.502 201 R N -1.630 118.753 120.500 -0.196 0.000 2.633 201 R HA 0.424 4.764 4.340 0.000 0.000 0.256 201 R C -2.318 173.879 176.300 -0.171 0.000 1.131 201 R CA -0.460 55.549 56.100 -0.152 0.000 0.994 201 R CB 1.730 31.961 30.300 -0.115 0.000 1.261 201 R HN 0.454 nan 8.270 nan 0.000 0.446 202 V N 3.035 122.844 119.914 -0.175 0.000 2.531 202 V HA 0.545 4.665 4.120 0.000 0.000 0.301 202 V C -0.760 175.167 176.094 -0.278 0.000 1.034 202 V CA -0.515 61.648 62.300 -0.227 0.000 0.865 202 V CB 2.266 33.961 31.823 -0.213 0.000 0.995 202 V HN 0.839 nan 8.190 nan 0.000 0.424 203 T N 4.195 118.562 114.554 -0.312 0.000 2.890 203 T HA 0.574 4.924 4.350 0.000 0.000 0.295 203 T C -0.636 173.819 174.700 -0.408 0.000 0.993 203 T CA -0.439 61.479 62.100 -0.304 0.000 0.979 203 T CB 1.541 70.296 68.868 -0.187 0.000 0.967 203 T HN 0.308 nan 8.240 nan 0.000 0.441 204 V N 3.733 123.339 119.914 -0.514 0.000 2.409 204 V HA 0.815 4.935 4.120 0.000 0.000 0.291 204 V C -0.110 175.831 176.094 -0.255 0.000 1.020 204 V CA -0.677 61.303 62.300 -0.534 0.000 0.848 204 V CB 1.502 32.713 31.823 -1.019 0.000 0.990 204 V HN 1.078 nan 8.190 nan 0.000 0.430 205 S N 2.455 118.046 115.700 -0.183 0.000 2.579 205 S HA 0.914 5.384 4.470 0.000 0.000 0.272 205 S C -0.439 174.122 174.600 -0.066 0.000 1.141 205 S CA -0.522 57.621 58.200 -0.096 0.000 0.843 205 S CB 2.389 65.536 63.200 -0.089 0.000 1.122 205 S HN 0.869 nan 8.310 nan 0.000 0.468 206 T N -1.422 113.114 114.554 -0.030 0.000 2.693 206 T HA 0.558 4.908 4.350 0.000 0.000 0.278 206 T C 0.424 175.115 174.700 -0.015 0.000 0.994 206 T CA -1.122 60.969 62.100 -0.014 0.000 1.033 206 T CB 1.132 70.010 68.868 0.017 0.000 1.342 206 T HN 0.537 nan 8.240 nan 0.000 0.538 207 R N -0.590 119.904 120.500 -0.009 0.000 2.323 207 R HA 0.115 4.455 4.340 0.000 0.000 0.198 207 R C 2.279 178.576 176.300 -0.005 0.000 0.988 207 R CA 0.265 56.359 56.100 -0.010 0.000 1.041 207 R CB 0.062 30.356 30.300 -0.010 0.000 0.926 207 R HN 0.455 nan 8.270 nan 0.000 0.476 208 R N -0.088 120.413 120.500 0.002 0.000 2.383 208 R HA 0.109 4.449 4.340 0.000 0.000 0.205 208 R C 0.080 176.385 176.300 0.008 0.000 0.875 208 R CA 0.836 56.940 56.100 0.008 0.000 1.039 208 R CB 0.801 31.111 30.300 0.017 0.000 1.267 208 R HN 0.263 nan 8.270 nan 0.000 0.635 209 S N 0.496 116.202 115.700 0.009 0.000 2.538 209 S HA 0.529 4.999 4.470 0.000 0.000 0.288 209 S C -1.118 173.477 174.600 -0.008 0.000 1.108 209 S CA -0.701 57.503 58.200 0.006 0.000 0.971 209 S CB 1.951 65.164 63.200 0.022 0.000 1.041 209 S HN 0.377 nan 8.310 nan 0.000 0.483 210 Q N 2.419 122.209 119.800 -0.018 0.000 2.304 210 Q HA 0.415 4.755 4.340 0.000 0.000 0.270 210 Q C -1.804 174.175 176.000 -0.035 0.000 1.035 210 Q CA -0.460 55.320 55.803 -0.038 0.000 0.781 210 Q CB 1.820 30.533 28.738 -0.042 0.000 1.261 210 Q HN 0.942 nan 8.270 nan 0.000 0.444 211 Q N 1.589 121.362 119.800 -0.045 0.000 2.305 211 Q HA 0.597 4.937 4.340 0.000 0.000 0.271 211 Q C -1.392 174.557 176.000 -0.085 0.000 1.046 211 Q CA -0.838 54.948 55.803 -0.029 0.000 0.798 211 Q CB 2.451 31.221 28.738 0.053 0.000 1.286 211 Q HN 0.463 nan 8.270 nan 0.000 0.435 212 T N 3.424 117.925 114.554 -0.088 0.000 2.879 212 T HA 0.579 4.929 4.350 0.000 0.000 0.290 212 T C -0.932 173.699 174.700 -0.114 0.000 0.993 212 T CA -0.519 61.507 62.100 -0.124 0.000 0.975 212 T CB 0.729 69.535 68.868 -0.104 0.000 0.981 212 T HN 0.547 nan 8.240 nan 0.000 0.439 213 I N 5.434 125.915 120.570 -0.149 0.000 2.493 213 I HA 0.531 4.701 4.170 0.000 0.000 0.298 213 I C -0.105 175.962 176.117 -0.083 0.000 0.998 213 I CA -1.131 60.087 61.300 -0.136 0.000 1.137 213 I CB 1.768 39.602 38.000 -0.277 0.000 1.310 213 I HN 0.653 nan 8.210 nan 0.000 0.445 214 I N 6.147 126.702 120.570 -0.024 0.000 2.389 214 I HA 0.302 4.472 4.170 0.000 0.000 0.288 214 I C -2.273 173.870 176.117 0.044 0.000 0.999 214 I CA -1.880 59.411 61.300 -0.016 0.000 1.129 214 I CB 2.185 40.179 38.000 -0.009 0.000 1.288 214 I HN 0.200 nan 8.210 nan 0.000 0.444 215 P HA 0.000 nan 4.420 nan 0.000 0.264 215 P C -1.040 176.358 177.300 0.164 0.000 1.183 215 P CA 0.172 63.311 63.100 0.065 0.000 0.763 215 P CB 0.348 32.000 31.700 -0.079 0.000 0.807 216 N N 3.034 121.948 118.700 0.355 0.000 2.531 216 N HA 0.235 4.975 4.740 0.000 0.000 0.268 216 N C -0.569 174.989 175.510 0.081 0.000 1.023 216 N CA -0.504 52.625 53.050 0.131 0.000 0.896 216 N CB 0.813 39.324 38.487 0.040 0.000 1.233 216 N HN 0.231 nan 8.380 nan 0.000 0.512 217 I N 1.799 122.408 120.570 0.065 0.000 2.742 217 I HA 0.209 4.379 4.170 0.000 0.000 0.287 217 I C 1.271 177.413 176.117 0.041 0.000 1.186 217 I CA 1.006 62.338 61.300 0.054 0.000 1.417 217 I CB 0.128 38.157 38.000 0.048 0.000 1.377 217 I HN 0.567 nan 8.210 nan 0.000 0.556 218 G N 3.241 112.072 108.800 0.051 0.000 2.368 218 G HA2 0.384 4.344 3.960 0.000 0.000 0.293 218 G HA3 0.384 4.344 3.960 0.000 0.000 0.293 218 G C -1.540 173.401 174.900 0.069 0.000 1.467 218 G CA -0.744 44.385 45.100 0.048 0.000 0.804 218 G HN 0.360 nan 8.290 nan 0.000 0.535 219 S N -0.113 115.631 115.700 0.074 0.000 2.475 219 S HA 0.664 5.134 4.470 0.000 0.000 0.281 219 S C 0.176 174.835 174.600 0.098 0.000 1.198 219 S CA -0.439 57.824 58.200 0.104 0.000 1.063 219 S CB 0.832 64.101 63.200 0.115 0.000 0.972 219 S HN 0.529 nan 8.310 nan 0.000 0.486 220 R N 2.497 123.069 120.500 0.120 0.000 2.750 220 R HA 0.474 4.814 4.340 0.000 0.000 0.281 220 R C -2.939 173.458 176.300 0.163 0.000 0.972 220 R CA -2.326 53.838 56.100 0.106 0.000 0.912 220 R CB 0.750 31.098 30.300 0.080 0.000 1.187 220 R HN 0.317 nan 8.270 nan 0.000 0.464 221 P HA -0.187 nan 4.420 nan 0.000 0.263 221 P C -0.875 176.584 177.300 0.266 0.000 1.162 221 P CA 0.497 63.699 63.100 0.170 0.000 0.758 221 P CB 0.359 32.113 31.700 0.090 0.000 0.773 222 W N 3.319 124.620 121.300 0.002 0.000 2.308 222 W HA 0.277 4.937 4.660 -0.000 0.000 0.324 222 W C -0.237 176.273 176.519 -0.016 0.000 1.387 222 W CA 0.435 57.779 57.345 -0.002 0.000 1.250 222 W CB 0.128 29.590 29.460 0.002 0.000 1.257 222 W HN 0.007 nan 8.180 nan 0.000 0.554 223 V N 6.037 126.019 119.914 0.112 0.000 2.409 223 V HA 0.307 4.427 4.120 0.000 0.000 0.290 223 V C 0.292 176.381 176.094 -0.009 0.000 1.017 223 V CA -1.307 61.022 62.300 0.049 0.000 0.841 223 V CB 1.199 33.025 31.823 0.005 0.000 1.003 223 V HN 0.646 nan 8.190 nan 0.000 0.426 224 R N 3.608 124.134 120.500 0.043 0.000 3.641 224 R HA -0.222 4.118 4.340 0.000 0.000 0.286 224 R C 1.175 177.464 176.300 -0.018 0.000 1.153 224 R CA 0.736 56.850 56.100 0.023 0.000 0.775 224 R CB -1.672 28.629 30.300 0.002 0.000 1.215 224 R HN 1.548 nan 8.270 nan 0.000 0.474 225 G N -1.079 107.738 108.800 0.028 0.000 2.176 225 G HA2 -0.297 3.663 3.960 0.000 0.000 0.253 225 G HA3 -0.297 3.663 3.960 0.000 0.000 0.253 225 G C -0.158 174.283 174.900 -0.765 0.000 0.979 225 G CA 0.310 45.281 45.100 -0.216 0.000 0.641 225 G HN 0.273 nan 8.290 nan 0.000 0.530 226 Q N -0.424 119.093 119.800 -0.472 0.000 2.348 226 Q HA 0.403 4.743 4.340 0.000 0.000 0.265 226 Q C -1.940 173.873 176.000 -0.312 0.000 0.998 226 Q CA -1.843 53.675 55.803 -0.475 0.000 0.831 226 Q CB 2.313 30.789 28.738 -0.437 0.000 1.251 226 Q HN 0.141 nan 8.270 nan 0.000 0.456 227 P HA -0.075 nan 4.420 nan 0.000 0.219 227 P C 0.495 177.846 177.300 0.084 0.000 1.150 227 P CA 0.739 63.839 63.100 0.001 0.000 0.814 227 P CB 0.337 32.080 31.700 0.072 0.000 0.787 228 G N 0.053 108.941 108.800 0.147 0.000 2.527 228 G HA2 0.315 4.275 3.960 0.000 0.000 0.248 228 G HA3 0.315 4.275 3.960 0.000 0.000 0.248 228 G C -0.329 174.793 174.900 0.370 0.000 1.231 228 G CA 0.017 45.317 45.100 0.334 0.000 0.838 228 G HN 0.005 nan 8.290 nan 0.000 0.570 229 R N -0.410 120.359 120.500 0.449 0.000 2.807 229 R HA 0.614 4.954 4.340 0.000 0.000 0.276 229 R C -0.905 175.756 176.300 0.601 0.000 0.979 229 R CA -0.764 55.616 56.100 0.467 0.000 0.928 229 R CB 1.932 32.405 30.300 0.289 0.000 1.191 229 R HN 0.419 nan 8.270 nan 0.000 0.471 230 I N 0.353 121.231 120.570 0.513 0.000 2.404 230 I HA 0.362 4.532 4.170 0.000 0.000 0.293 230 I C -0.538 175.738 176.117 0.265 0.000 0.992 230 I CA 0.230 61.717 61.300 0.311 0.000 1.149 230 I CB 2.101 40.215 38.000 0.191 0.000 1.315 230 I HN 0.448 nan 8.210 nan 0.000 0.446 231 S N 6.553 122.367 115.700 0.189 0.000 2.462 231 S HA 0.617 5.087 4.470 0.000 0.000 0.294 231 S C -0.241 174.292 174.600 -0.113 0.000 1.144 231 S CA -0.489 57.779 58.200 0.114 0.000 1.088 231 S CB 0.707 64.107 63.200 0.335 0.000 1.009 231 S HN 0.302 nan 8.310 nan 0.000 0.484 232 I N 3.528 123.895 120.570 -0.338 0.000 2.412 232 I HA 0.458 4.628 4.170 0.000 0.000 0.296 232 I C -1.115 174.529 176.117 -0.788 0.000 0.987 232 I CA -0.615 60.436 61.300 -0.416 0.000 1.180 232 I CB 1.090 38.925 38.000 -0.274 0.000 1.340 232 I HN 0.576 nan 8.210 nan 0.000 0.455 233 Y N 3.639 123.595 120.300 -0.575 0.000 2.605 233 Y HA 0.556 5.106 4.550 0.000 0.000 0.343 233 Y C -0.484 174.948 175.900 -0.779 0.000 1.036 233 Y CA -0.876 56.739 58.100 -0.808 0.000 1.065 233 Y CB 1.624 39.168 38.460 -1.527 0.000 1.288 233 Y HN 0.634 nan 8.280 nan 0.000 0.481 234 W N -1.090 119.947 121.300 -0.437 0.000 2.975 234 W HA 0.885 5.545 4.660 0.000 0.000 0.342 234 W C -1.870 174.740 176.519 0.152 0.000 1.168 234 W CA -1.117 56.124 57.345 -0.173 0.000 1.141 234 W CB 1.657 31.065 29.460 -0.086 0.000 1.445 234 W HN 0.395 nan 8.180 nan 0.000 0.560 235 T N 2.718 117.584 114.554 0.520 0.000 3.237 235 T HA 0.360 4.710 4.350 0.000 0.000 0.319 235 T C -1.096 173.894 174.700 0.484 0.000 1.037 235 T CA -0.552 61.818 62.100 0.449 0.000 1.048 235 T CB 0.753 69.957 68.868 0.559 0.000 1.081 235 T HN 0.425 nan 8.240 nan 0.000 0.455 236 I N 3.479 124.266 120.570 0.362 0.000 2.315 236 I HA 0.393 4.563 4.170 0.000 0.000 0.291 236 I C -0.213 176.043 176.117 0.231 0.000 1.006 236 I CA -0.794 60.684 61.300 0.297 0.000 1.265 236 I CB 1.352 39.501 38.000 0.248 0.000 1.387 236 I HN 0.269 nan 8.210 nan 0.000 0.475 237 V N 7.233 127.287 119.914 0.234 0.000 2.328 237 V HA 0.264 4.384 4.120 0.000 0.000 0.278 237 V C 0.256 176.388 176.094 0.062 0.000 1.021 237 V CA -0.838 61.562 62.300 0.167 0.000 0.838 237 V CB 1.131 33.110 31.823 0.260 0.000 0.999 237 V HN 0.644 nan 8.190 nan 0.000 0.447 238 K N 5.321 125.745 120.400 0.039 0.000 2.168 238 K HA 0.353 4.673 4.320 0.000 0.000 0.258 238 K C -2.516 174.056 176.600 -0.046 0.000 1.010 238 K CA -1.510 54.777 56.287 0.000 0.000 0.929 238 K CB 0.553 33.062 32.500 0.015 0.000 0.998 238 K HN 0.367 nan 8.250 nan 0.000 0.479 239 P HA -0.049 nan 4.420 nan 0.000 0.264 239 P C 0.252 177.508 177.300 -0.073 0.000 1.193 239 P CA 1.122 64.154 63.100 -0.114 0.000 0.763 239 P CB 0.624 32.259 31.700 -0.108 0.000 0.810 240 G N 1.587 110.338 108.800 -0.080 0.000 2.217 240 G HA2 -0.209 3.751 3.960 0.000 0.000 0.246 240 G HA3 -0.209 3.751 3.960 0.000 0.000 0.246 240 G C 0.392 175.269 174.900 -0.040 0.000 0.990 240 G CA 0.076 45.144 45.100 -0.053 0.000 0.627 240 G HN 0.551 nan 8.290 nan 0.000 0.522 241 D N -0.688 119.690 120.400 -0.036 0.000 2.507 241 D HA 0.720 5.360 4.640 0.000 0.000 0.280 241 D C 0.046 176.337 176.300 -0.016 0.000 1.219 241 D CA 0.294 54.283 54.000 -0.018 0.000 1.085 241 D CB 1.737 42.536 40.800 -0.001 0.000 1.134 241 D HN 0.657 nan 8.370 nan 0.000 0.583 242 V N 1.072 120.983 119.914 -0.005 0.000 3.000 242 V HA 0.402 4.522 4.120 0.000 0.000 0.300 242 V C -1.582 174.504 176.094 -0.013 0.000 1.251 242 V CA -0.800 61.497 62.300 -0.006 0.000 0.972 242 V CB 1.976 33.788 31.823 -0.018 0.000 1.065 242 V HN 0.413 nan 8.190 nan 0.000 0.431 243 L N 6.631 127.838 121.223 -0.027 0.000 2.307 243 L HA 0.828 5.168 4.340 0.000 0.000 0.282 243 L C -0.902 175.903 176.870 -0.109 0.000 1.051 243 L CA 0.200 54.983 54.840 -0.095 0.000 0.804 243 L CB 1.677 43.590 42.059 -0.243 0.000 1.197 243 L HN 0.525 nan 8.230 nan 0.000 0.431 244 V N 6.757 126.590 119.914 -0.134 0.000 2.525 244 V HA 0.459 4.579 4.120 0.000 0.000 0.299 244 V C -0.225 175.754 176.094 -0.191 0.000 1.034 244 V CA -0.412 61.808 62.300 -0.132 0.000 0.863 244 V CB 1.676 33.441 31.823 -0.097 0.000 0.999 244 V HN 0.605 nan 8.190 nan 0.000 0.423 245 I N 5.138 125.595 120.570 -0.188 0.000 2.339 245 I HA 0.469 4.640 4.170 0.000 0.000 0.290 245 I C -0.166 175.879 176.117 -0.120 0.000 0.994 245 I CA -0.208 60.960 61.300 -0.221 0.000 1.191 245 I CB 1.445 39.332 38.000 -0.188 0.000 1.343 245 I HN 0.552 nan 8.210 nan 0.000 0.458 246 N N 4.971 123.582 118.700 -0.148 0.000 2.399 246 N HA 0.460 5.200 4.740 0.000 0.000 0.284 246 N C -1.681 173.773 175.510 -0.095 0.000 1.025 246 N CA -0.031 52.969 53.050 -0.084 0.000 0.885 246 N CB 2.123 40.558 38.487 -0.085 0.000 1.339 246 N HN 0.615 nan 8.380 nan 0.000 0.487 247 S N 2.316 117.998 115.700 -0.030 0.000 2.537 247 S HA 0.330 4.800 4.470 0.000 0.000 0.271 247 S C -0.823 173.796 174.600 0.031 0.000 1.148 247 S CA -0.773 57.401 58.200 -0.043 0.000 0.868 247 S CB 0.411 63.569 63.200 -0.070 0.000 1.115 247 S HN 0.737 nan 8.310 nan 0.000 0.461 248 N N 1.822 120.486 118.700 -0.060 0.000 2.351 248 N HA 0.537 5.277 4.740 0.000 0.000 0.254 248 N C 0.110 175.373 175.510 -0.412 0.000 1.241 248 N CA -0.421 52.597 53.050 -0.053 0.000 0.883 248 N CB 1.096 39.568 38.487 -0.026 0.000 1.202 248 N HN 0.919 nan 8.380 nan 0.000 0.512 249 G N 0.497 108.899 108.800 -0.664 0.000 2.343 249 G HA2 0.136 4.096 3.960 0.000 0.000 0.298 249 G HA3 0.136 4.096 3.960 0.000 0.000 0.298 249 G C -0.642 173.762 174.900 -0.826 0.000 1.644 249 G CA -0.704 43.728 45.100 -1.114 0.000 0.958 249 G HN 0.145 nan 8.290 nan 0.000 0.702 250 N N -2.623 115.325 118.700 -1.254 0.000 2.909 250 N HA -0.186 4.554 4.740 0.000 0.000 0.242 250 N C 0.253 175.556 175.510 -0.346 0.000 0.975 250 N CA 1.285 53.777 53.050 -0.930 0.000 0.921 250 N CB -1.160 36.939 38.487 -0.647 0.000 1.112 250 N HN 1.245 nan 8.380 nan 0.000 0.581 251 L N 0.695 121.800 121.223 -0.196 0.000 2.331 251 L HA 0.475 4.815 4.340 0.000 0.000 0.278 251 L C -0.266 176.548 176.870 -0.094 0.000 1.106 251 L CA -0.301 54.473 54.840 -0.110 0.000 0.824 251 L CB 0.428 42.415 42.059 -0.120 0.000 1.142 251 L HN 0.079 nan 8.230 nan 0.000 0.443 252 I N 6.205 126.732 120.570 -0.071 0.000 2.310 252 I HA 0.424 4.594 4.170 0.000 0.000 0.287 252 I C 0.586 176.701 176.117 -0.003 0.000 1.073 252 I CA 0.018 61.273 61.300 -0.075 0.000 1.216 252 I CB 0.679 38.654 38.000 -0.041 0.000 1.415 252 I HN 0.783 nan 8.210 nan 0.000 0.480 253 A N 8.366 131.085 122.820 -0.168 0.000 2.425 253 A HA 0.578 4.898 4.320 0.000 0.000 0.242 253 A C -2.353 175.279 177.584 0.080 0.000 1.077 253 A CA -0.770 51.120 52.037 -0.245 0.000 0.781 253 A CB -0.404 18.057 19.000 -0.898 0.000 1.020 253 A HN 0.418 nan 8.150 nan 0.000 0.494 254 P HA 0.422 nan 4.420 nan 0.000 0.278 254 P C 0.082 177.771 177.300 0.649 0.000 1.258 254 P CA -0.409 62.969 63.100 0.464 0.000 0.811 254 P CB 0.818 32.826 31.700 0.512 0.000 1.063 255 R N 0.309 121.276 120.500 0.778 0.000 2.373 255 R HA 0.437 4.777 4.340 0.000 0.000 0.221 255 R C 0.849 177.531 176.300 0.636 0.000 0.893 255 R CA 0.155 56.705 56.100 0.750 0.000 1.049 255 R CB 0.584 31.222 30.300 0.565 0.000 1.119 255 R HN 0.723 nan 8.270 nan 0.000 0.535 256 G N -0.109 109.044 108.800 0.589 0.000 2.512 256 G HA2 0.104 4.064 3.960 0.000 0.000 0.181 256 G HA3 0.104 4.064 3.960 0.000 0.000 0.181 256 G C -1.953 172.770 174.900 -0.295 0.000 1.173 256 G CA -0.508 44.513 45.100 -0.132 0.000 0.988 256 G HN 0.107 nan 8.290 nan 0.000 0.485 257 Y N -1.396 118.298 120.300 -1.010 0.000 2.677 257 Y HA 0.865 5.415 4.550 0.000 0.000 0.334 257 Y C -1.556 173.835 175.900 -0.849 0.000 1.154 257 Y CA -2.669 54.950 58.100 -0.801 0.000 1.070 257 Y CB 0.954 38.869 38.460 -0.908 0.000 1.294 257 Y HN 0.471 nan 8.280 nan 0.000 0.475 258 F N 0.775 120.804 119.950 0.133 0.000 2.443 258 F HA 0.545 5.072 4.527 -0.000 0.000 0.335 258 F C 0.367 176.306 175.800 0.231 0.000 1.104 258 F CA -0.983 57.123 58.000 0.177 0.000 1.013 258 F CB 1.998 41.108 39.000 0.184 0.000 1.136 258 F HN 0.433 nan 8.300 nan 0.000 0.470 259 K N 4.161 124.745 120.400 0.306 0.000 2.350 259 K HA 0.410 4.730 4.320 0.000 0.000 0.279 259 K C -0.347 176.312 176.600 0.098 0.000 1.027 259 K CA -0.235 56.136 56.287 0.139 0.000 0.969 259 K CB 0.526 32.984 32.500 -0.070 0.000 0.954 259 K HN 0.692 nan 8.250 nan 0.000 0.474 260 M N 4.868 124.508 119.600 0.067 0.000 2.149 260 M HA 0.446 4.926 4.480 0.000 0.000 0.342 260 M C -0.016 176.277 176.300 -0.012 0.000 1.068 260 M CA -0.301 55.021 55.300 0.037 0.000 0.991 260 M CB 1.603 34.244 32.600 0.068 0.000 1.596 260 M HN 0.532 nan 8.290 nan 0.000 0.439 261 R N 0.929 121.397 120.500 -0.053 0.000 2.854 261 R HA 0.704 5.044 4.340 0.000 0.000 0.271 261 R C -0.443 175.816 176.300 -0.068 0.000 0.994 261 R CA -0.928 55.130 56.100 -0.069 0.000 0.945 261 R CB 1.897 32.133 30.300 -0.107 0.000 1.194 261 R HN 0.647 nan 8.270 nan 0.000 0.476 262 T N -1.572 112.951 114.554 -0.052 0.000 2.855 262 T HA 0.819 5.169 4.350 0.000 0.000 0.281 262 T C 0.274 174.945 174.700 -0.049 0.000 1.007 262 T CA -0.375 61.700 62.100 -0.043 0.000 1.009 262 T CB 2.005 70.861 68.868 -0.019 0.000 0.983 262 T HN 0.816 nan 8.240 nan 0.000 0.455 263 G N 1.088 109.860 108.800 -0.046 0.000 2.393 263 G HA2 0.400 4.360 3.960 0.000 0.000 0.264 263 G HA3 0.400 4.360 3.960 0.000 0.000 0.264 263 G C -0.227 174.662 174.900 -0.018 0.000 1.221 263 G CA -0.230 44.848 45.100 -0.038 0.000 0.912 263 G HN 1.002 nan 8.290 nan 0.000 0.483 264 K N -0.220 120.181 120.400 0.001 0.000 2.437 264 K HA 0.560 4.880 4.320 0.000 0.000 0.205 264 K C 0.625 177.307 176.600 0.138 0.000 1.026 264 K CA 0.580 56.895 56.287 0.048 0.000 1.153 264 K CB 0.060 32.579 32.500 0.031 0.000 0.863 264 K HN 0.626 nan 8.250 nan 0.000 0.502 265 S N 1.012 116.727 115.700 0.026 0.000 2.572 265 S HA 0.479 4.949 4.470 0.000 0.000 0.279 265 S C -0.015 174.647 174.600 0.103 0.000 1.341 265 S CA -0.177 58.009 58.200 -0.024 0.000 1.043 265 S CB 1.094 64.098 63.200 -0.326 0.000 0.887 265 S HN 0.620 nan 8.310 nan 0.000 0.516 266 S N 0.605 116.402 115.700 0.163 0.000 2.703 266 S HA 0.705 5.175 4.470 0.000 0.000 0.273 266 S C -1.696 173.018 174.600 0.189 0.000 1.178 266 S CA -0.777 57.527 58.200 0.173 0.000 0.838 266 S CB 0.720 64.029 63.200 0.182 0.000 1.178 266 S HN 0.667 nan 8.310 nan 0.000 0.494 267 I N 1.765 122.388 120.570 0.089 0.000 2.934 267 I HA 0.763 4.933 4.170 0.000 0.000 0.306 267 I C -1.231 174.890 176.117 0.006 0.000 1.110 267 I CA -0.985 60.340 61.300 0.042 0.000 1.019 267 I CB 1.921 39.906 38.000 -0.026 0.000 1.227 267 I HN 0.880 nan 8.210 nan 0.000 0.434 268 M N 5.530 125.129 119.600 -0.002 0.000 2.421 268 M HA 0.508 4.988 4.480 0.000 0.000 0.287 268 M C -1.798 174.499 176.300 -0.005 0.000 1.183 268 M CA -0.591 54.706 55.300 -0.006 0.000 0.916 268 M CB 2.289 34.878 32.600 -0.017 0.000 1.701 268 M HN 0.495 nan 8.290 nan 0.000 0.470 269 R N 2.527 123.024 120.500 -0.004 0.000 2.229 269 R HA 0.667 5.007 4.340 0.000 0.000 0.328 269 R C -0.926 175.369 176.300 -0.008 0.000 1.009 269 R CA -0.333 55.763 56.100 -0.007 0.000 0.864 269 R CB 1.787 32.083 30.300 -0.008 0.000 1.085 269 R HN 0.747 nan 8.270 nan 0.000 0.453 270 S N 0.604 116.297 115.700 -0.012 0.000 2.672 270 S HA 0.305 4.775 4.470 0.000 0.000 0.271 270 S C -1.184 173.411 174.600 -0.009 0.000 1.171 270 S CA -0.692 57.503 58.200 -0.008 0.000 0.817 270 S CB 1.541 64.736 63.200 -0.008 0.000 1.150 270 S HN 0.608 nan 8.310 nan 0.000 0.478 271 D N 0.605 121.003 120.400 -0.004 0.000 2.538 271 D HA 0.300 4.940 4.640 0.000 0.000 0.241 271 D C -0.054 176.246 176.300 0.000 0.000 1.297 271 D CA 0.013 54.012 54.000 -0.001 0.000 0.804 271 D CB 1.039 41.842 40.800 0.005 0.000 1.122 271 D HN 0.618 nan 8.370 nan 0.000 0.519 272 A N 2.241 125.061 122.820 -0.000 0.000 2.451 272 A HA 0.430 4.750 4.320 0.000 0.000 0.266 272 A C -2.254 175.330 177.584 0.000 0.000 1.119 272 A CA -0.663 51.376 52.037 0.004 0.000 0.786 272 A CB 0.023 19.029 19.000 0.010 0.000 1.061 272 A HN -0.150 nan 8.150 nan 0.000 0.503 273 P HA 0.070 nan 4.420 nan 0.000 0.266 273 P C -0.615 176.686 177.300 0.001 0.000 1.193 273 P CA 0.489 63.589 63.100 0.001 0.000 0.770 273 P CB 0.364 32.067 31.700 0.005 0.000 0.836 274 I N 2.355 122.923 120.570 -0.003 0.000 2.347 274 I HA 0.207 4.377 4.170 0.000 0.000 0.283 274 I C 0.663 176.781 176.117 0.002 0.000 1.058 274 I CA -0.429 60.870 61.300 -0.002 0.000 1.202 274 I CB 0.734 38.727 38.000 -0.011 0.000 1.386 274 I HN 0.312 nan 8.210 nan 0.000 0.475 275 D N 3.850 124.253 120.400 0.006 0.000 2.478 275 D HA 0.269 4.909 4.640 0.000 0.000 0.269 275 D C -0.222 176.081 176.300 0.006 0.000 1.232 275 D CA -0.027 53.977 54.000 0.006 0.000 1.059 275 D CB 1.193 41.997 40.800 0.008 0.000 1.104 275 D HN 0.259 nan 8.370 nan 0.000 0.566 276 T N 0.746 115.302 114.554 0.004 0.000 3.029 276 T HA 0.509 4.859 4.350 0.000 0.000 0.346 276 T C -0.472 174.230 174.700 0.002 0.000 1.211 276 T CA -0.562 61.540 62.100 0.003 0.000 1.009 276 T CB -0.859 68.009 68.868 0.001 0.000 1.084 276 T HN 0.524 nan 8.240 nan 0.000 0.536 277 c N 1.364 119.966 118.600 0.002 0.000 3.292 277 c HA 0.777 5.347 4.570 0.000 0.000 0.369 277 c C -1.299 172.788 174.090 -0.005 0.000 1.664 277 c CA -1.313 55.016 56.329 0.001 0.000 1.204 277 c CB 0.453 42.966 42.510 0.005 0.000 1.978 277 c HN 0.675 nan 8.230 nan 0.000 0.435 278 I N 2.056 122.621 120.570 -0.007 0.000 2.476 278 I HA 0.518 4.688 4.170 0.000 0.000 0.281 278 I C -0.320 175.789 176.117 -0.013 0.000 1.040 278 I CA 0.239 61.528 61.300 -0.019 0.000 1.094 278 I CB 1.480 39.465 38.000 -0.025 0.000 1.219 278 I HN 0.766 nan 8.210 nan 0.000 0.450 279 S N 3.909 119.604 115.700 -0.010 0.000 2.707 279 S HA 0.295 4.765 4.470 0.000 0.000 0.303 279 S C 0.595 175.206 174.600 0.019 0.000 1.132 279 S CA -0.466 57.742 58.200 0.013 0.000 1.046 279 S CB 1.647 64.870 63.200 0.038 0.000 1.004 279 S HN 0.636 nan 8.310 nan 0.000 0.483 280 E N 2.462 122.672 120.200 0.017 0.000 2.058 280 E HA -0.067 4.283 4.350 0.000 0.000 0.194 280 E C 0.687 177.390 176.600 0.173 0.000 0.997 280 E CA 1.128 57.558 56.400 0.051 0.000 0.801 280 E CB 0.061 29.783 29.700 0.037 0.000 0.746 280 E HN 0.650 nan 8.360 nan 0.000 0.450 281 c N 0.623 119.295 118.600 0.119 0.000 2.369 281 c HA 0.581 5.151 4.570 0.000 0.000 0.358 281 c C -0.067 174.115 174.090 0.154 0.000 1.274 281 c CA -0.861 55.546 56.329 0.130 0.000 1.935 281 c CB -0.992 41.566 42.510 0.079 0.000 2.431 281 c HN 0.272 nan 8.230 nan 0.000 0.545 282 I N 5.711 126.398 120.570 0.195 0.000 2.509 282 I HA 0.539 4.710 4.170 0.000 0.000 0.293 282 I C 0.350 176.552 176.117 0.143 0.000 1.020 282 I CA 0.033 61.442 61.300 0.182 0.000 1.088 282 I CB 2.371 40.518 38.000 0.244 0.000 1.267 282 I HN 0.820 nan 8.210 nan 0.000 0.430 283 T N 1.380 115.994 114.554 0.100 0.000 2.883 283 T HA 0.453 4.803 4.350 0.000 0.000 0.296 283 T C -2.500 172.232 174.700 0.052 0.000 1.117 283 T CA -1.984 60.161 62.100 0.075 0.000 1.006 283 T CB 2.223 71.132 68.868 0.068 0.000 1.191 283 T HN 0.157 nan 8.240 nan 0.000 0.508 284 P HA -0.052 nan 4.420 nan 0.000 0.217 284 P C 0.761 178.073 177.300 0.020 0.000 1.148 284 P CA 1.139 64.250 63.100 0.018 0.000 0.828 284 P CB -0.162 31.541 31.700 0.004 0.000 0.783 285 N N -1.259 117.458 118.700 0.027 0.000 2.521 285 N HA 0.224 4.964 4.740 0.000 0.000 0.188 285 N C 0.898 176.427 175.510 0.033 0.000 1.146 285 N CA 0.954 54.022 53.050 0.029 0.000 0.893 285 N CB -0.070 38.439 38.487 0.037 0.000 0.975 285 N HN 0.140 nan 8.380 nan 0.000 0.451 286 G N -1.388 107.434 108.800 0.037 0.000 2.371 286 G HA2 -0.084 3.876 3.960 0.000 0.000 0.663 286 G HA3 -0.084 3.876 3.960 0.000 0.000 0.663 286 G C -0.790 174.142 174.900 0.054 0.000 1.311 286 G CA -0.872 44.252 45.100 0.040 0.000 0.985 286 G HN 0.041 nan 8.290 nan 0.000 0.566 287 S N -0.797 114.936 115.700 0.055 0.000 2.600 287 S HA 0.744 5.214 4.470 0.000 0.000 0.265 287 S C 0.521 175.155 174.600 0.057 0.000 1.325 287 S CA 0.617 58.857 58.200 0.067 0.000 1.002 287 S CB 0.346 63.585 63.200 0.064 0.000 0.921 287 S HN 1.457 nan 8.310 nan 0.000 0.554 288 I N -1.668 118.938 120.570 0.060 0.000 2.787 288 I HA 0.516 4.686 4.170 0.000 0.000 0.294 288 I C -3.228 172.916 176.117 0.045 0.000 1.365 288 I CA -2.825 58.505 61.300 0.051 0.000 1.029 288 I CB 1.855 39.890 38.000 0.059 0.000 1.313 288 I HN 0.310 nan 8.210 nan 0.000 0.431 289 P HA 0.114 nan 4.420 nan 0.000 0.267 289 P C -0.635 176.676 177.300 0.018 0.000 1.201 289 P CA -0.021 63.092 63.100 0.022 0.000 0.775 289 P CB 0.244 31.953 31.700 0.015 0.000 0.854 290 N N 0.038 118.743 118.700 0.008 0.000 2.416 290 N HA 0.064 4.804 4.740 0.000 0.000 0.267 290 N C -0.167 175.329 175.510 -0.023 0.000 1.294 290 N CA -0.291 52.758 53.050 -0.003 0.000 0.891 290 N CB -0.077 38.412 38.487 0.004 0.000 1.238 290 N HN 0.240 nan 8.380 nan 0.000 0.508 291 D N -0.115 120.272 120.400 -0.022 0.000 2.348 291 D HA 0.027 4.667 4.640 0.000 0.000 0.211 291 D C 0.006 176.273 176.300 -0.054 0.000 0.998 291 D CA 0.458 54.438 54.000 -0.033 0.000 0.873 291 D CB 0.322 41.110 40.800 -0.021 0.000 0.925 291 D HN 0.084 nan 8.370 nan 0.000 0.524 292 K N 0.170 120.533 120.400 -0.061 0.000 2.164 292 K HA 0.314 4.634 4.320 0.000 0.000 0.258 292 K C -1.882 174.606 176.600 -0.187 0.000 0.951 292 K CA -2.267 53.962 56.287 -0.096 0.000 0.844 292 K CB 2.017 34.487 32.500 -0.048 0.000 1.099 292 K HN -0.259 nan 8.250 nan 0.000 0.435 293 P HA -0.136 nan 4.420 nan 0.000 0.215 293 P C -0.578 176.229 177.300 -0.822 0.000 1.153 293 P CA 1.338 63.997 63.100 -0.734 0.000 0.853 293 P CB 0.230 31.228 31.700 -1.171 0.000 0.788 294 F N -1.687 118.259 119.950 -0.007 0.000 2.618 294 F HA 0.563 5.090 4.527 0.000 0.000 0.332 294 F C 0.223 176.014 175.800 -0.015 0.000 1.061 294 F CA -1.049 56.941 58.000 -0.017 0.000 0.974 294 F CB 1.294 40.269 39.000 -0.042 0.000 1.310 294 F HN -0.284 nan 8.300 nan 0.000 0.491 295 Q N -0.464 119.444 119.800 0.179 0.000 2.391 295 Q HA 0.308 4.648 4.340 0.000 0.000 0.279 295 Q C -1.633 174.374 176.000 0.011 0.000 1.028 295 Q CA -0.826 55.039 55.803 0.103 0.000 0.836 295 Q CB 1.796 30.614 28.738 0.133 0.000 1.414 295 Q HN 0.682 nan 8.270 nan 0.000 0.397 296 N N 1.014 119.724 118.700 0.017 0.000 2.238 296 N HA 0.118 4.858 4.740 0.000 0.000 0.235 296 N C 0.090 175.750 175.510 0.250 0.000 1.209 296 N CA 0.216 53.232 53.050 -0.056 0.000 0.879 296 N CB 0.695 39.129 38.487 -0.089 0.000 1.136 296 N HN 0.485 nan 8.380 nan 0.000 0.517 297 V N 0.504 120.581 119.914 0.272 0.000 2.231 297 V HA 0.028 4.148 4.120 0.000 0.000 0.240 297 V C 0.852 177.070 176.094 0.206 0.000 1.039 297 V CA 1.144 63.569 62.300 0.209 0.000 0.998 297 V CB -0.405 31.501 31.823 0.139 0.000 0.639 297 V HN 0.358 nan 8.190 nan 0.000 0.451 298 N N -0.641 118.150 118.700 0.152 0.000 2.367 298 N HA 0.194 4.934 4.740 0.000 0.000 0.278 298 N C 0.301 175.648 175.510 -0.272 0.000 1.117 298 N CA -0.442 52.553 53.050 -0.092 0.000 0.867 298 N CB 2.204 40.669 38.487 -0.037 0.000 1.649 298 N HN 0.349 nan 8.380 nan 0.000 0.479 299 K N 1.280 121.293 120.400 -0.645 0.000 2.365 299 K HA 0.181 4.501 4.320 0.000 0.000 0.199 299 K C 0.447 176.945 176.600 -0.171 0.000 1.045 299 K CA 0.672 56.644 56.287 -0.526 0.000 0.962 299 K CB 0.099 32.248 32.500 -0.587 0.000 0.759 299 K HN 0.409 nan 8.250 nan 0.000 0.469 300 I N 3.334 123.830 120.570 -0.123 0.000 2.379 300 I HA 0.027 4.197 4.170 0.000 0.000 0.290 300 I C 0.106 176.233 176.117 0.016 0.000 1.063 300 I CA -0.181 61.097 61.300 -0.036 0.000 1.351 300 I CB 0.922 38.905 38.000 -0.028 0.000 1.410 300 I HN 0.234 nan 8.210 nan 0.000 0.505 301 T N 2.917 117.500 114.554 0.049 0.000 2.883 301 T HA 0.570 4.920 4.350 0.000 0.000 0.296 301 T C -1.197 173.583 174.700 0.133 0.000 1.117 301 T CA -0.845 61.305 62.100 0.085 0.000 1.006 301 T CB 2.045 70.951 68.868 0.064 0.000 1.191 301 T HN 0.385 nan 8.240 nan 0.000 0.508 302 Y N 0.251 120.555 120.300 0.007 0.000 2.401 302 Y HA 0.585 5.135 4.550 0.000 0.000 0.330 302 Y C 0.142 176.024 175.900 -0.031 0.000 1.071 302 Y CA 0.831 58.914 58.100 -0.028 0.000 1.049 302 Y CB 1.260 39.696 38.460 -0.040 0.000 1.239 302 Y HN 1.558 nan 8.280 nan 0.000 0.437 303 G N 2.513 110.897 108.800 -0.694 0.000 2.549 303 G HA2 0.277 4.237 3.960 0.000 0.000 0.404 303 G HA3 0.277 4.237 3.960 0.000 0.000 0.404 303 G C -1.050 173.766 174.900 -0.141 0.000 1.292 303 G CA -0.553 44.328 45.100 -0.366 0.000 0.935 303 G HN 1.428 nan 8.290 nan 0.000 0.512 304 A N -0.635 122.167 122.820 -0.029 0.000 2.475 304 A HA 0.524 4.844 4.320 0.000 0.000 0.293 304 A C 0.548 178.133 177.584 0.001 0.000 1.252 304 A CA 0.948 52.975 52.037 -0.016 0.000 0.920 304 A CB -1.011 17.991 19.000 0.005 0.000 1.125 304 A HN 1.775 nan 8.150 nan 0.000 0.528 305 c N 3.683 122.280 118.600 -0.004 0.000 2.547 305 c HA 0.567 5.137 4.570 0.000 0.000 0.313 305 c C -2.368 171.737 174.090 0.026 0.000 1.191 305 c CA -1.026 55.316 56.329 0.020 0.000 1.474 305 c CB 1.534 44.067 42.510 0.038 0.000 2.081 305 c HN 0.730 nan 8.230 nan 0.000 0.476 306 P HA 0.139 nan 4.420 nan 0.000 0.266 306 P C -0.482 176.880 177.300 0.104 0.000 1.195 306 P CA 0.119 63.234 63.100 0.025 0.000 0.768 306 P CB 0.479 32.192 31.700 0.022 0.000 0.838 307 K N 2.377 122.868 120.400 0.151 0.000 2.401 307 K HA 0.072 4.392 4.320 0.000 0.000 0.278 307 K C -0.346 176.417 176.600 0.271 0.000 1.018 307 K CA 0.113 56.536 56.287 0.227 0.000 0.981 307 K CB -0.315 32.355 32.500 0.283 0.000 0.933 307 K HN 0.339 nan 8.250 nan 0.000 0.477 308 Y N 3.689 124.055 120.300 0.110 0.000 2.411 308 Y HA 0.349 4.899 4.550 0.000 0.000 0.333 308 Y C -0.177 175.758 175.900 0.058 0.000 1.186 308 Y CA -0.216 57.933 58.100 0.083 0.000 1.381 308 Y CB 0.523 39.015 38.460 0.052 0.000 1.273 308 Y HN 0.301 nan 8.280 nan 0.000 0.546 309 V N 3.110 122.635 119.914 -0.648 0.000 3.114 309 V HA 0.455 4.575 4.120 0.000 0.000 0.308 309 V C 0.150 175.819 176.094 -0.708 0.000 1.168 309 V CA -1.298 60.698 62.300 -0.507 0.000 1.015 309 V CB 2.193 33.797 31.823 -0.366 0.000 1.050 309 V HN 0.824 nan 8.190 nan 0.000 0.433 310 K N 0.195 120.371 120.400 -0.374 0.000 2.097 310 K HA 0.015 4.335 4.320 0.000 0.000 0.205 310 K C 0.606 177.087 176.600 -0.198 0.000 1.050 310 K CA 1.003 57.147 56.287 -0.239 0.000 0.938 310 K CB -0.080 32.361 32.500 -0.098 0.000 0.718 310 K HN 0.886 nan 8.250 nan 0.000 0.442 311 Q N 1.990 121.676 119.800 -0.190 0.000 2.286 311 Q HA -0.052 4.288 4.340 0.000 0.000 0.290 311 Q C 0.154 176.081 176.000 -0.121 0.000 1.049 311 Q CA 0.568 56.290 55.803 -0.135 0.000 0.923 311 Q CB -0.006 28.648 28.738 -0.141 0.000 1.183 311 Q HN 0.342 nan 8.270 nan 0.000 0.383 312 N N 0.780 119.437 118.700 -0.072 0.000 2.353 312 N HA -0.023 4.717 4.740 0.000 0.000 0.185 312 N C -0.400 175.098 175.510 -0.020 0.000 1.098 312 N CA 0.202 53.225 53.050 -0.045 0.000 0.872 312 N CB 0.982 39.455 38.487 -0.023 0.000 0.970 312 N HN 0.541 nan 8.380 nan 0.000 0.467 313 T N -0.355 114.187 114.554 -0.021 0.000 3.291 313 T HA 0.438 4.788 4.350 0.000 0.000 0.344 313 T C -2.290 172.411 174.700 0.001 0.000 1.293 313 T CA -0.760 61.340 62.100 -0.000 0.000 1.108 313 T CB 0.495 69.364 68.868 0.001 0.000 1.231 313 T HN 0.096 nan 8.240 nan 0.000 0.474 314 L N 3.947 125.186 121.223 0.027 0.000 2.491 314 L HA 0.542 4.882 4.340 0.000 0.000 0.267 314 L C -0.729 176.169 176.870 0.048 0.000 0.971 314 L CA -0.892 53.968 54.840 0.034 0.000 0.857 314 L CB 2.086 44.178 42.059 0.054 0.000 1.226 314 L HN 0.491 nan 8.230 nan 0.000 0.408 315 K N 2.808 123.226 120.400 0.030 0.000 2.227 315 K HA 0.485 4.805 4.320 0.000 0.000 0.280 315 K C -0.790 175.829 176.600 0.031 0.000 1.041 315 K CA -0.354 55.950 56.287 0.028 0.000 0.905 315 K CB 1.495 34.005 32.500 0.017 0.000 1.068 315 K HN 0.263 nan 8.250 nan 0.000 0.470 316 L N 3.474 124.716 121.223 0.032 0.000 2.257 316 L HA 0.446 4.786 4.340 0.000 0.000 0.290 316 L C -0.473 176.409 176.870 0.020 0.000 1.044 316 L CA -0.120 54.738 54.840 0.030 0.000 0.810 316 L CB 0.753 42.831 42.059 0.031 0.000 1.193 316 L HN 0.760 nan 8.230 nan 0.000 0.425 317 A N 3.139 125.970 122.820 0.017 0.000 2.511 317 A HA 0.440 4.760 4.320 0.000 0.000 0.242 317 A C 0.812 178.405 177.584 0.015 0.000 1.069 317 A CA 0.504 52.549 52.037 0.014 0.000 0.763 317 A CB -0.145 18.862 19.000 0.012 0.000 1.001 317 A HN 0.900 nan 8.150 nan 0.000 0.498 318 T N -0.573 113.992 114.554 0.017 0.000 3.337 318 T HA 0.566 4.916 4.350 0.000 0.000 0.299 318 T C 0.298 175.016 174.700 0.030 0.000 0.998 318 T CA 0.269 62.381 62.100 0.020 0.000 0.948 318 T CB -0.155 68.724 68.868 0.018 0.000 1.170 318 T HN 1.651 nan 8.240 nan 0.000 0.508 319 G N 1.654 110.473 108.800 0.033 0.000 2.623 319 G HA2 0.561 4.521 3.960 0.000 0.000 0.290 319 G HA3 0.561 4.521 3.960 0.000 0.000 0.290 319 G C -0.460 174.466 174.900 0.045 0.000 1.437 319 G CA -1.130 44.003 45.100 0.055 0.000 0.798 319 G HN 0.521 nan 8.290 nan 0.000 0.488 320 M N -0.138 119.501 119.600 0.065 0.000 2.043 320 M HA 0.492 4.972 4.480 0.000 0.000 0.272 320 M C 0.758 177.066 176.300 0.015 0.000 1.279 320 M CA -0.234 55.082 55.300 0.026 0.000 1.109 320 M CB 0.495 33.107 32.600 0.020 0.000 1.377 320 M HN 0.555 nan 8.290 nan 0.000 0.469 321 R N 1.253 121.742 120.500 -0.018 0.000 2.643 321 R HA 0.085 4.425 4.340 0.000 0.000 0.270 321 R C -1.014 175.289 176.300 0.005 0.000 1.061 321 R CA -0.141 55.950 56.100 -0.014 0.000 1.107 321 R CB 0.376 30.658 30.300 -0.031 0.000 0.999 321 R HN 0.843 nan 8.270 nan 0.000 0.460 322 N N 2.767 121.475 118.700 0.014 0.000 2.457 322 N HA 0.182 4.922 4.740 0.000 0.000 0.250 322 N C -1.568 173.967 175.510 0.042 0.000 0.982 322 N CA -0.503 52.563 53.050 0.028 0.000 0.941 322 N CB 1.460 39.948 38.487 0.002 0.000 1.120 322 N HN 0.333 nan 8.380 nan 0.000 0.505 323 V N 4.677 124.644 119.914 0.089 0.000 2.235 323 V HA 0.394 4.514 4.120 0.000 0.000 0.266 323 V C -1.814 174.324 176.094 0.074 0.000 1.055 323 V CA -1.439 60.915 62.300 0.090 0.000 0.844 323 V CB 0.087 31.995 31.823 0.141 0.000 1.097 323 V HN 0.630 nan 8.190 nan 0.000 0.453 324 P HA 0.095 nan 4.420 nan 0.000 0.272 324 P C -0.098 177.211 177.300 0.015 0.000 1.243 324 P CA -0.049 63.062 63.100 0.018 0.000 0.803 324 P CB 0.511 32.215 31.700 0.007 0.000 0.974 325 E N 0.245 120.447 120.200 0.003 0.000 2.103 325 E HA 0.490 4.840 4.350 0.000 0.000 0.254 325 E C 0.096 176.696 176.600 -0.000 0.000 0.940 325 E CA -0.715 55.685 56.400 -0.001 0.000 0.771 325 E CB 0.209 29.903 29.700 -0.010 0.000 1.153 325 E HN 0.493 nan 8.360 nan 0.000 0.428 326 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 32.500 32.500 0.000 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543