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 3cus_1_R DATA FIRST_RESID 5 DATA SEQUENCE KPTPQSTFTG PIVVDPITRI EGHLRIMVEV ENGKVKDAWS SSQLFRGLEI DATA SEQUENCE ILKGRDPRDA QHFTQRACGI CTYVHALASS RCVDDAVKVS IPANARMMRN DATA SEQUENCE LVMASQYLHD HLVHFYHFHA LDWVDVTAAL KADPNKAAKL AASIAPARPG DATA SEQUENCE NSAKALKAVQ DKLKAFVESG QLGIFTNAYF LGGHKAYYLP PEVDLIATAH DATA SEQUENCE YLEALHMQVK AASAMAILGG KNPHTQFTVV GGCSNYQGLT KDPLANYLAL DATA SEQUENCE SKEVcQFVNE CYIPDLLAVA GFYKDWGGIG GTSNYLAFGE FATDDSSPEK DATA SEQUENCE HLATSQFPSG VITGRDLGKV DNVDLGAIYE DVKYSWYAPG GDGKHPYDGV DATA SEQUENCE TDPKYTKLDD KDHYSWMKAP RYKGKAMEVG PLARTFIAYA KGQPDFKKVV DATA SEQUENCE DMVLGKLSVP ATALHSTLGR TAARGIETAI VcANMEKWIK EMADSGAKDN DATA SEQUENCE TLCAKWEMPE ESKGVGLADA PRGALSHWIR IKGKKIDNFQ LVVPSTWNLG DATA SEQUENCE PRGAQGDKSP VEEALIGTPI ADPKRPVEIL RTVHAFDPXI ACGVH 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.565 176.600 -0.058 0.000 0.988 5 K CA 0.000 56.257 56.287 -0.051 0.000 0.838 5 K CB 0.000 nan 32.500 nan 0.000 1.064 6 P HA 0.408 nan 4.420 nan 0.000 0.277 6 P C -0.379 176.936 177.300 0.026 0.000 1.276 6 P CA -0.119 62.981 63.100 0.001 0.000 0.788 6 P CB -0.225 31.484 31.700 0.014 0.000 1.114 7 T N 2.085 116.684 114.554 0.075 0.000 2.831 7 T HA 0.146 4.496 4.350 -0.000 0.000 0.291 7 T C -2.110 172.683 174.700 0.155 0.000 0.981 7 T CA -0.304 61.898 62.100 0.169 0.000 1.174 7 T CB -0.875 68.075 68.868 0.138 0.000 0.929 7 T HN 0.326 nan 8.240 nan 0.000 0.532 8 P HA 0.151 nan 4.420 nan 0.000 0.264 8 P C -0.436 176.961 177.300 0.162 0.000 1.193 8 P CA -0.032 63.179 63.100 0.185 0.000 0.763 8 P CB 0.415 32.271 31.700 0.260 0.000 0.810 9 Q N 1.963 121.831 119.800 0.113 0.000 2.281 9 Q HA 0.382 4.721 4.340 -0.000 0.000 0.263 9 Q C -0.607 175.443 176.000 0.084 0.000 0.989 9 Q CA -0.545 55.317 55.803 0.098 0.000 0.852 9 Q CB 1.499 30.283 28.738 0.077 0.000 1.337 9 Q HN 0.559 nan 8.270 nan 0.000 0.418 10 S N 1.339 117.095 115.700 0.093 0.000 2.640 10 S HA 0.253 4.722 4.470 -0.000 0.000 0.262 10 S C 0.851 175.512 174.600 0.100 0.000 1.232 10 S CA 0.353 58.610 58.200 0.094 0.000 0.988 10 S CB 0.938 64.205 63.200 0.112 0.000 1.034 10 S HN 0.758 nan 8.310 nan 0.000 0.569 11 T N -2.071 112.545 114.554 0.103 0.000 3.186 11 T HA 0.255 4.605 4.350 -0.000 0.000 0.257 11 T C -0.036 174.728 174.700 0.107 0.000 1.029 11 T CA -0.553 61.597 62.100 0.083 0.000 0.916 11 T CB -0.911 67.988 68.868 0.051 0.000 1.041 11 T HN 0.484 nan 8.240 nan 0.000 0.562 12 F N 3.321 123.280 119.950 0.014 0.000 2.578 12 F HA 0.376 4.903 4.527 0.000 0.000 0.376 12 F C -0.071 175.739 175.800 0.016 0.000 1.085 12 F CA 0.252 58.260 58.000 0.014 0.000 1.260 12 F CB 0.398 39.406 39.000 0.014 0.000 1.095 12 F HN 0.012 nan 8.300 nan 0.000 0.573 13 T N 5.205 119.250 114.554 -0.848 0.000 2.809 13 T HA 0.735 5.085 4.350 -0.000 0.000 0.284 13 T C -0.070 173.929 174.700 -1.169 0.000 0.992 13 T CA -0.095 61.544 62.100 -0.768 0.000 0.957 13 T CB 0.999 69.663 68.868 -0.340 0.000 0.942 13 T HN 1.115 nan 8.240 nan 0.000 0.439 14 G N 4.131 112.426 108.800 -0.842 0.000 2.359 14 G HA2 0.369 4.329 3.960 -0.000 0.000 0.293 14 G HA3 0.369 4.329 3.960 -0.000 0.000 0.293 14 G C -3.436 171.494 174.900 0.050 0.000 1.300 14 G CA -0.950 43.912 45.100 -0.396 0.000 0.888 14 G HN 0.505 nan 8.290 nan 0.000 0.541 15 P HA 0.652 nan 4.420 nan 0.000 0.277 15 P C -0.667 176.796 177.300 0.271 0.000 1.240 15 P CA -0.259 62.957 63.100 0.193 0.000 0.798 15 P CB 1.500 33.257 31.700 0.095 0.000 0.979 16 I N 1.217 121.907 120.570 0.198 0.000 2.569 16 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 16 I C -0.542 175.639 176.117 0.108 0.000 1.088 16 I CA -1.132 60.248 61.300 0.132 0.000 1.047 16 I CB 2.563 40.628 38.000 0.108 0.000 1.237 16 I HN -0.016 nan 8.210 nan 0.000 0.421 17 V N 6.532 126.495 119.914 0.082 0.000 2.495 17 V HA 0.473 4.593 4.120 -0.000 0.000 0.298 17 V C -0.349 175.797 176.094 0.087 0.000 1.031 17 V CA -0.690 61.659 62.300 0.082 0.000 0.871 17 V CB 2.275 34.137 31.823 0.065 0.000 0.988 17 V HN 0.409 nan 8.190 nan 0.000 0.432 18 V N 3.533 123.507 119.914 0.099 0.000 2.349 18 V HA 0.613 4.732 4.120 -0.000 0.000 0.284 18 V C -0.954 175.202 176.094 0.103 0.000 1.014 18 V CA -0.292 62.071 62.300 0.106 0.000 0.826 18 V CB 1.492 33.382 31.823 0.112 0.000 1.009 18 V HN 0.941 nan 8.190 nan 0.000 0.431 19 D N 5.316 125.776 120.400 0.100 0.000 2.591 19 D HA 0.479 5.119 4.640 -0.000 0.000 0.222 19 D C -2.451 173.905 176.300 0.093 0.000 1.360 19 D CA -0.657 53.406 54.000 0.106 0.000 0.967 19 D CB 2.579 43.447 40.800 0.114 0.000 1.456 19 D HN 0.423 nan 8.370 nan 0.000 0.588 20 P HA 0.410 nan 4.420 nan 0.000 0.277 20 P C -0.150 177.198 177.300 0.080 0.000 1.240 20 P CA -0.647 62.515 63.100 0.104 0.000 0.798 20 P CB 0.996 32.759 31.700 0.106 0.000 0.979 21 I N 2.528 123.147 120.570 0.081 0.000 2.436 21 I HA 0.050 4.220 4.170 -0.000 0.000 0.289 21 I C 1.376 177.527 176.117 0.057 0.000 1.083 21 I CA 0.252 61.586 61.300 0.056 0.000 1.372 21 I CB 0.108 38.136 38.000 0.046 0.000 1.408 21 I HN 0.519 nan 8.210 nan 0.000 0.516 22 T N 3.510 118.100 114.554 0.060 0.000 2.862 22 T HA 0.452 4.802 4.350 -0.000 0.000 0.276 22 T C 0.709 175.450 174.700 0.069 0.000 0.974 22 T CA -0.761 61.357 62.100 0.030 0.000 0.966 22 T CB 0.944 69.811 68.868 -0.002 0.000 1.072 22 T HN 0.621 nan 8.240 nan 0.000 0.538 23 R N -0.094 120.334 120.500 -0.118 0.000 3.422 23 R HA -0.136 4.204 4.340 -0.000 0.000 0.267 23 R C -0.092 175.871 176.300 -0.563 0.000 1.074 23 R CA 0.839 56.718 56.100 -0.367 0.000 0.718 23 R CB -2.198 27.963 30.300 -0.231 0.000 1.157 23 R HN 0.801 nan 8.270 nan 0.000 0.440 24 I N -4.827 115.465 120.570 -0.462 0.000 3.343 24 I HA 0.543 4.713 4.170 -0.000 0.000 0.315 24 I C -0.150 175.738 176.117 -0.381 0.000 1.153 24 I CA -1.240 59.858 61.300 -0.336 0.000 0.952 24 I CB 1.805 39.797 38.000 -0.013 0.000 1.287 24 I HN -0.220 nan 8.210 nan 0.000 0.472 25 E N 1.659 121.759 120.200 -0.166 0.000 2.229 25 E HA 0.546 4.896 4.350 -0.000 0.000 0.283 25 E C 0.147 176.688 176.600 -0.098 0.000 1.030 25 E CA 1.043 57.388 56.400 -0.092 0.000 0.836 25 E CB 1.001 30.724 29.700 0.038 0.000 1.068 25 E HN 1.009 nan 8.360 nan 0.000 0.401 26 G N 4.378 113.047 108.800 -0.217 0.000 2.587 26 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.212 26 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.212 26 G C -0.908 173.703 174.900 -0.482 0.000 1.327 26 G CA -0.500 44.387 45.100 -0.356 0.000 0.898 26 G HN 0.692 nan 8.290 nan 0.000 0.551 27 H N -0.317 118.808 119.070 0.092 0.000 2.725 27 H HA 0.585 5.140 4.556 -0.000 0.000 0.283 27 H C -0.547 174.871 175.328 0.149 0.000 1.110 27 H CA -0.338 55.775 56.048 0.108 0.000 1.289 27 H CB 1.138 30.962 29.762 0.104 0.000 1.400 27 H HN 0.538 nan 8.280 nan 0.000 0.493 28 L N 2.899 124.245 121.223 0.204 0.000 2.385 28 L HA 0.438 4.778 4.340 -0.000 0.000 0.273 28 L C -0.330 176.648 176.870 0.180 0.000 0.990 28 L CA -0.601 54.353 54.840 0.190 0.000 0.821 28 L CB 1.873 44.014 42.059 0.137 0.000 1.279 28 L HN 0.444 nan 8.230 nan 0.000 0.412 29 R N 5.596 126.218 120.500 0.202 0.000 2.387 29 R HA 0.614 4.954 4.340 -0.000 0.000 0.314 29 R C -1.465 174.938 176.300 0.171 0.000 0.958 29 R CA -0.681 55.528 56.100 0.181 0.000 0.846 29 R CB 0.979 31.404 30.300 0.209 0.000 1.147 29 R HN 0.609 nan 8.270 nan 0.000 0.447 30 I N 5.715 126.370 120.570 0.140 0.000 2.378 30 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 30 I C -0.502 175.702 176.117 0.145 0.000 0.992 30 I CA -0.917 60.467 61.300 0.141 0.000 1.154 30 I CB 1.685 39.749 38.000 0.106 0.000 1.315 30 I HN 0.692 nan 8.210 nan 0.000 0.448 31 M N 7.397 127.108 119.600 0.185 0.000 2.383 31 M HA 0.620 5.099 4.480 -0.000 0.000 0.325 31 M C -0.327 176.166 176.300 0.322 0.000 1.092 31 M CA -0.751 54.663 55.300 0.189 0.000 0.961 31 M CB 2.116 34.757 32.600 0.067 0.000 1.672 31 M HN 0.350 nan 8.290 nan 0.000 0.438 32 V N -1.557 118.516 119.914 0.265 0.000 2.962 32 V HA 0.745 4.865 4.120 -0.000 0.000 0.313 32 V C -0.927 175.336 176.094 0.283 0.000 1.099 32 V CA -0.755 61.715 62.300 0.283 0.000 0.971 32 V CB 2.306 34.230 31.823 0.168 0.000 1.028 32 V HN 0.757 nan 8.190 nan 0.000 0.430 33 E N 1.677 122.048 120.200 0.285 0.000 2.175 33 E HA 0.662 5.012 4.350 -0.000 0.000 0.278 33 E C -1.080 175.592 176.600 0.120 0.000 0.969 33 E CA -0.403 56.111 56.400 0.190 0.000 0.796 33 E CB 2.233 32.048 29.700 0.192 0.000 1.104 33 E HN 0.670 nan 8.360 nan 0.000 0.395 34 V N 2.126 122.101 119.914 0.101 0.000 2.628 34 V HA 0.395 4.515 4.120 -0.000 0.000 0.306 34 V C -0.037 176.037 176.094 -0.033 0.000 1.045 34 V CA -0.740 61.612 62.300 0.087 0.000 0.905 34 V CB 1.963 33.942 31.823 0.261 0.000 0.997 34 V HN 0.638 nan 8.190 nan 0.000 0.436 35 E N 3.689 123.878 120.200 -0.019 0.000 2.281 35 E HA 0.329 4.679 4.350 -0.000 0.000 0.266 35 E C -0.632 175.953 176.600 -0.026 0.000 0.893 35 E CA -0.609 55.756 56.400 -0.058 0.000 0.798 35 E CB 0.904 30.580 29.700 -0.040 0.000 1.245 35 E HN 0.705 nan 8.360 nan 0.000 0.410 36 N N 3.359 122.036 118.700 -0.038 0.000 2.740 36 N HA -0.218 4.522 4.740 -0.000 0.000 0.248 36 N C 0.612 176.147 175.510 0.041 0.000 1.062 36 N CA 1.578 54.629 53.050 0.001 0.000 0.704 36 N CB -1.433 37.052 38.487 -0.004 0.000 0.968 36 N HN 1.036 nan 8.380 nan 0.000 0.547 37 G N -1.475 107.376 108.800 0.085 0.000 2.179 37 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.260 37 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.260 37 G C -0.015 174.945 174.900 0.099 0.000 0.977 37 G CA 0.926 46.100 45.100 0.123 0.000 0.641 37 G HN 0.527 nan 8.290 nan 0.000 0.533 38 K N -0.008 120.435 120.400 0.072 0.000 2.371 38 K HA 0.572 4.892 4.320 -0.000 0.000 0.251 38 K C 0.150 176.782 176.600 0.054 0.000 0.934 38 K CA -0.948 55.370 56.287 0.053 0.000 0.798 38 K CB 2.871 35.384 32.500 0.022 0.000 1.204 38 K HN 0.009 nan 8.250 nan 0.000 0.427 39 V N 4.103 124.049 119.914 0.054 0.000 2.485 39 V HA -0.058 4.062 4.120 -0.000 0.000 0.287 39 V C 1.232 177.333 176.094 0.011 0.000 1.022 39 V CA 0.627 62.956 62.300 0.048 0.000 1.067 39 V CB 0.295 32.148 31.823 0.051 0.000 0.967 39 V HN 0.835 nan 8.190 nan 0.000 0.479 40 K N 2.116 122.519 120.400 0.004 0.000 2.367 40 K HA 0.330 4.650 4.320 -0.000 0.000 0.195 40 K C 0.094 176.649 176.600 -0.075 0.000 1.060 40 K CA -0.127 56.144 56.287 -0.027 0.000 1.022 40 K CB 0.823 33.313 32.500 -0.016 0.000 0.894 40 K HN 0.559 nan 8.250 nan 0.000 0.540 41 D N -0.296 120.049 120.400 -0.093 0.000 2.609 41 D HA 0.609 5.249 4.640 -0.000 0.000 0.239 41 D C -1.871 174.220 176.300 -0.347 0.000 1.229 41 D CA -0.474 53.353 54.000 -0.288 0.000 0.808 41 D CB 2.536 43.143 40.800 -0.322 0.000 1.448 41 D HN 0.213 nan 8.370 nan 0.000 0.433 42 A N 1.205 123.587 122.820 -0.730 0.000 2.594 42 A HA 0.732 5.052 4.320 -0.000 0.000 0.295 42 A C -1.784 175.332 177.584 -0.780 0.000 1.071 42 A CA -0.799 50.966 52.037 -0.453 0.000 0.685 42 A CB 1.672 20.554 19.000 -0.197 0.000 1.285 42 A HN 0.371 nan 8.150 nan 0.000 0.405 43 W N 0.752 121.964 121.300 -0.148 0.000 2.957 43 W HA 0.533 5.193 4.660 -0.000 0.000 0.336 43 W C -0.186 176.328 176.519 -0.008 0.000 1.087 43 W CA -0.532 56.678 57.345 -0.225 0.000 1.235 43 W CB 2.421 31.537 29.460 -0.574 0.000 1.399 43 W HN 0.726 nan 8.180 nan 0.000 0.480 44 S N 2.189 118.099 115.700 0.349 0.000 2.461 44 S HA 0.325 4.794 4.470 -0.000 0.000 0.322 44 S C -0.547 174.258 174.600 0.342 0.000 1.063 44 S CA -0.087 58.269 58.200 0.260 0.000 1.120 44 S CB 0.799 64.072 63.200 0.121 0.000 0.968 44 S HN 0.330 nan 8.310 nan 0.000 0.467 45 S N 4.390 120.275 115.700 0.309 0.000 2.532 45 S HA 0.460 4.930 4.470 -0.000 0.000 0.318 45 S C -0.316 174.469 174.600 0.308 0.000 1.083 45 S CA -0.575 57.816 58.200 0.318 0.000 1.131 45 S CB 0.281 63.688 63.200 0.345 0.000 0.973 45 S HN 0.688 nan 8.310 nan 0.000 0.468 46 S N 4.197 120.079 115.700 0.304 0.000 2.528 46 S HA 0.231 4.701 4.470 -0.000 0.000 0.277 46 S C 0.784 175.752 174.600 0.613 0.000 1.297 46 S CA -0.548 57.886 58.200 0.390 0.000 1.052 46 S CB 1.026 64.439 63.200 0.355 0.000 0.917 46 S HN 0.725 nan 8.310 nan 0.000 0.492 47 Q N 1.012 121.132 119.800 0.533 0.000 2.219 47 Q HA 0.314 4.654 4.340 -0.000 0.000 0.209 47 Q C -0.702 175.546 176.000 0.413 0.000 0.854 47 Q CA 0.010 56.131 55.803 0.531 0.000 0.960 47 Q CB 0.397 29.347 28.738 0.354 0.000 1.116 47 Q HN 0.563 nan 8.270 nan 0.000 0.500 48 L N -0.244 121.187 121.223 0.347 0.000 2.464 48 L HA 0.574 4.914 4.340 -0.000 0.000 0.266 48 L C -1.757 174.988 176.870 -0.208 0.000 0.965 48 L CA -0.847 54.001 54.840 0.013 0.000 0.833 48 L CB 1.835 43.949 42.059 0.092 0.000 1.296 48 L HN -0.110 nan 8.230 nan 0.000 0.405 49 F N 4.316 123.777 119.950 -0.814 0.000 2.508 49 F HA 0.660 5.187 4.527 -0.000 0.000 0.325 49 F C 0.556 176.079 175.800 -0.462 0.000 1.090 49 F CA -0.254 57.252 58.000 -0.825 0.000 0.945 49 F CB 1.940 39.891 39.000 -1.749 0.000 1.156 49 F HN 0.636 nan 8.300 nan 0.000 0.463 50 R N 2.070 121.902 120.500 -1.114 0.000 2.428 50 R HA 0.301 4.641 4.340 -0.000 0.000 0.193 50 R C 0.446 176.239 176.300 -0.844 0.000 0.852 50 R CA 0.259 55.941 56.100 -0.697 0.000 1.055 50 R CB 0.690 30.768 30.300 -0.370 0.000 1.343 50 R HN 0.935 nan 8.270 nan 0.000 0.655 51 G N 2.006 110.020 108.800 -1.310 0.000 2.248 51 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.252 51 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.252 51 G C 0.558 175.329 174.900 -0.214 0.000 1.085 51 G CA 0.085 44.772 45.100 -0.687 0.000 0.845 51 G HN 0.135 nan 8.290 nan 0.000 0.494 52 L N -0.709 120.401 121.223 -0.187 0.000 2.043 52 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 52 L C 2.799 179.621 176.870 -0.080 0.000 1.075 52 L CA 2.303 57.086 54.840 -0.095 0.000 0.752 52 L CB -0.449 41.568 42.059 -0.071 0.000 0.891 52 L HN 0.520 nan 8.230 nan 0.000 0.432 53 E N 0.320 120.525 120.200 0.008 0.000 2.110 53 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 53 E C 2.240 178.861 176.600 0.034 0.000 0.988 53 E CA 1.242 57.677 56.400 0.059 0.000 0.804 53 E CB -0.133 29.657 29.700 0.151 0.000 0.745 53 E HN 0.511 nan 8.360 nan 0.000 0.458 54 I N 0.727 121.327 120.570 0.051 0.000 2.202 54 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 54 I C 2.315 178.419 176.117 -0.021 0.000 1.091 54 I CA 0.968 62.299 61.300 0.051 0.000 1.368 54 I CB -0.177 37.893 38.000 0.117 0.000 1.058 54 I HN 0.080 nan 8.210 nan 0.000 0.410 55 I N 0.524 121.054 120.570 -0.067 0.000 2.361 55 I HA -0.294 3.876 4.170 -0.000 0.000 0.251 55 I C 2.357 178.305 176.117 -0.281 0.000 1.133 55 I CA 1.419 62.637 61.300 -0.137 0.000 1.413 55 I CB -0.185 37.751 38.000 -0.107 0.000 1.073 55 I HN 0.222 nan 8.210 nan 0.000 0.424 56 L N 0.342 121.379 121.223 -0.309 0.000 2.217 56 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 56 L C 1.370 178.116 176.870 -0.206 0.000 1.107 56 L CA 0.470 55.075 54.840 -0.391 0.000 0.783 56 L CB -0.363 41.459 42.059 -0.395 0.000 0.919 56 L HN 0.129 nan 8.230 nan 0.000 0.442 57 K N 0.393 120.733 120.400 -0.100 0.000 2.484 57 K HA 0.070 4.389 4.320 -0.000 0.000 0.280 57 K C 1.084 177.657 176.600 -0.046 0.000 1.013 57 K CA 0.869 57.135 56.287 -0.034 0.000 1.029 57 K CB 0.257 32.758 32.500 0.000 0.000 0.902 57 K HN 0.240 nan 8.250 nan 0.000 0.481 58 G N 3.247 112.036 108.800 -0.019 0.000 2.179 58 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 58 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 58 G C 0.082 174.968 174.900 -0.024 0.000 0.977 58 G CA 0.320 45.413 45.100 -0.012 0.000 0.641 58 G HN 0.642 nan 8.290 nan 0.000 0.533 59 R N 0.159 120.623 120.500 -0.061 0.000 2.541 59 R HA 0.426 4.766 4.340 -0.000 0.000 0.263 59 R C -0.248 176.045 176.300 -0.012 0.000 1.112 59 R CA -0.637 55.424 56.100 -0.065 0.000 1.170 59 R CB 0.359 30.549 30.300 -0.183 0.000 1.167 59 R HN 0.159 nan 8.270 nan 0.000 0.582 60 D N 1.325 121.737 120.400 0.021 0.000 2.401 60 D HA 0.020 4.660 4.640 -0.000 0.000 0.254 60 D C -1.624 174.711 176.300 0.057 0.000 1.192 60 D CA -1.831 52.206 54.000 0.062 0.000 0.885 60 D CB 1.162 42.017 40.800 0.092 0.000 1.147 60 D HN 0.130 nan 8.370 nan 0.000 0.478 61 P HA -0.132 nan 4.420 nan 0.000 0.218 61 P C 1.084 178.414 177.300 0.050 0.000 1.146 61 P CA 1.147 64.294 63.100 0.079 0.000 0.813 61 P CB 0.212 31.971 31.700 0.099 0.000 0.778 62 R N -0.752 119.795 120.500 0.079 0.000 2.148 62 R HA -0.093 4.247 4.340 -0.000 0.000 0.227 62 R C 1.358 177.714 176.300 0.093 0.000 1.103 62 R CA 1.173 57.316 56.100 0.072 0.000 0.983 62 R CB -0.598 29.804 30.300 0.170 0.000 0.874 62 R HN 0.229 nan 8.270 nan 0.000 0.451 63 D N 0.443 120.925 120.400 0.136 0.000 2.317 63 D HA 0.017 4.657 4.640 -0.000 0.000 0.211 63 D C 1.687 178.102 176.300 0.192 0.000 0.966 63 D CA 0.750 54.900 54.000 0.250 0.000 0.876 63 D CB -0.029 40.939 40.800 0.279 0.000 0.927 63 D HN 0.177 nan 8.370 nan 0.000 0.519 64 A N 1.590 124.400 122.820 -0.018 0.000 1.884 64 A HA -0.334 3.986 4.320 -0.000 0.000 0.219 64 A C 2.164 179.655 177.584 -0.155 0.000 1.197 64 A CA 2.488 54.394 52.037 -0.218 0.000 0.637 64 A CB -0.981 17.791 19.000 -0.380 0.000 0.827 64 A HN 0.423 nan 8.150 nan 0.000 0.450 65 Q N -1.453 118.234 119.800 -0.188 0.000 2.152 65 Q HA -0.267 4.073 4.340 -0.000 0.000 0.206 65 Q C 1.814 177.671 176.000 -0.239 0.000 0.985 65 Q CA 1.930 57.591 55.803 -0.237 0.000 0.863 65 Q CB -0.727 27.794 28.738 -0.361 0.000 0.904 65 Q HN 0.787 nan 8.270 nan 0.000 0.422 66 H N -0.728 118.340 119.070 -0.003 0.000 2.428 66 H HA -0.024 4.532 4.556 -0.000 0.000 0.296 66 H C 1.645 176.878 175.328 -0.158 0.000 1.062 66 H CA 1.234 57.231 56.048 -0.084 0.000 1.350 66 H CB -0.237 29.460 29.762 -0.108 0.000 1.403 66 H HN 0.322 nan 8.280 nan 0.000 0.533 67 F N 1.200 121.111 119.950 -0.066 0.000 2.128 67 F HA -0.159 4.368 4.527 -0.000 0.000 0.295 67 F C 2.929 178.626 175.800 -0.171 0.000 1.100 67 F CA 1.696 59.620 58.000 -0.127 0.000 1.260 67 F CB -0.574 38.325 39.000 -0.167 0.000 1.009 67 F HN 0.182 nan 8.300 nan 0.000 0.476 68 T N -2.142 112.416 114.554 0.008 0.000 2.915 68 T HA -0.231 4.119 4.350 -0.000 0.000 0.269 68 T C 1.852 176.534 174.700 -0.031 0.000 1.071 68 T CA 1.287 63.347 62.100 -0.068 0.000 1.132 68 T CB -0.607 68.254 68.868 -0.012 0.000 0.878 68 T HN 0.358 nan 8.240 nan 0.000 0.479 69 Q N 0.647 120.438 119.800 -0.015 0.000 2.135 69 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 69 Q C 1.984 177.906 176.000 -0.130 0.000 0.981 69 Q CA 1.265 57.056 55.803 -0.019 0.000 0.856 69 Q CB -0.083 28.605 28.738 -0.083 0.000 0.902 69 Q HN 0.329 nan 8.270 nan 0.000 0.425 70 R N -0.169 120.197 120.500 -0.223 0.000 2.339 70 R HA 0.055 4.395 4.340 -0.000 0.000 0.199 70 R C 1.597 177.869 176.300 -0.047 0.000 1.018 70 R CA 0.699 56.702 56.100 -0.162 0.000 1.036 70 R CB -0.618 29.588 30.300 -0.156 0.000 0.899 70 R HN 0.348 nan 8.270 nan 0.000 0.473 71 A N -0.771 121.977 122.820 -0.120 0.000 1.978 71 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 71 A C 0.799 178.391 177.584 0.013 0.000 1.170 71 A CA 1.191 53.123 52.037 -0.176 0.000 0.636 71 A CB -0.053 18.532 19.000 -0.691 0.000 0.810 71 A HN 0.397 nan 8.150 nan 0.000 0.448 72 C N -3.101 116.292 119.300 0.155 0.000 2.989 72 C HA 0.554 5.014 4.460 -0.000 0.000 0.397 72 C C 1.279 176.485 174.990 0.359 0.000 1.022 72 C CA -0.299 58.873 59.018 0.257 0.000 1.232 72 C CB 0.818 28.744 27.740 0.309 0.000 1.638 72 C HN 0.522 nan 8.230 nan 0.000 0.534 73 G N 3.419 112.377 108.800 0.263 0.000 2.939 73 G HA2 0.148 4.107 3.960 -0.000 0.000 0.210 73 G HA3 0.148 4.107 3.960 -0.000 0.000 0.210 73 G C 1.019 175.985 174.900 0.111 0.000 1.160 73 G CA 0.519 45.692 45.100 0.121 0.000 0.770 73 G HN 0.755 nan 8.290 nan 0.000 0.543 74 I N 1.000 121.681 120.570 0.185 0.000 2.368 74 I HA -0.024 4.145 4.170 -0.000 0.000 0.238 74 I C 1.858 178.113 176.117 0.231 0.000 1.076 74 I CA 0.585 62.020 61.300 0.225 0.000 1.397 74 I CB -0.433 37.730 38.000 0.271 0.000 1.141 74 I HN 0.246 nan 8.210 nan 0.000 0.430 75 C N 1.598 121.035 119.300 0.230 0.000 3.093 75 C HA 0.276 4.736 4.460 -0.000 0.000 0.515 75 C C 1.223 176.361 174.990 0.247 0.000 1.253 75 C CA -0.904 58.239 59.018 0.207 0.000 1.476 75 C CB -2.324 25.511 27.740 0.159 0.000 1.873 75 C HN 0.310 nan 8.230 nan 0.000 0.632 76 T N -0.172 114.537 114.554 0.259 0.000 2.791 76 T HA 0.175 4.525 4.350 -0.000 0.000 0.323 76 T C 0.521 175.439 174.700 0.363 0.000 1.082 76 T CA 1.660 63.959 62.100 0.331 0.000 1.084 76 T CB 0.118 69.126 68.868 0.233 0.000 0.992 76 T HN 1.416 nan 8.240 nan 0.000 0.547 77 Y N 1.335 121.772 120.300 0.227 0.000 2.802 77 Y HA -0.389 4.161 4.550 -0.000 0.000 0.485 77 Y C 1.593 177.549 175.900 0.094 0.000 1.190 77 Y CA 3.304 61.505 58.100 0.170 0.000 2.757 77 Y CB -2.126 36.441 38.460 0.179 0.000 0.919 77 Y HN 0.505 nan 8.280 nan 0.000 0.540 78 V N -0.960 118.851 119.914 -0.171 0.000 2.392 78 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 78 V C 2.219 178.029 176.094 -0.473 0.000 1.059 78 V CA 2.584 64.634 62.300 -0.417 0.000 1.051 78 V CB -0.930 30.742 31.823 -0.252 0.000 0.658 78 V HN 0.695 nan 8.190 nan 0.000 0.455 79 H N 0.766 119.745 119.070 -0.152 0.000 2.428 79 H HA 0.219 4.775 4.556 -0.000 0.000 0.296 79 H C 2.519 177.762 175.328 -0.142 0.000 1.062 79 H CA 1.601 57.597 56.048 -0.087 0.000 1.350 79 H CB -0.167 29.669 29.762 0.123 0.000 1.403 79 H HN 0.601 nan 8.280 nan 0.000 0.533 80 A N 1.335 124.108 122.820 -0.079 0.000 1.902 80 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 80 A C 2.474 179.881 177.584 -0.295 0.000 1.181 80 A CA 1.172 53.116 52.037 -0.155 0.000 0.623 80 A CB -0.680 18.272 19.000 -0.081 0.000 0.818 80 A HN 0.279 nan 8.150 nan 0.000 0.443 81 L N -0.158 120.756 121.223 -0.516 0.000 2.017 81 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 81 L C 2.643 179.260 176.870 -0.422 0.000 1.073 81 L CA 2.297 56.821 54.840 -0.526 0.000 0.745 81 L CB -0.883 40.696 42.059 -0.800 0.000 0.894 81 L HN 0.328 nan 8.230 nan 0.000 0.432 82 A N -1.453 121.060 122.820 -0.511 0.000 1.902 82 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 82 A C 2.400 179.724 177.584 -0.434 0.000 1.181 82 A CA 2.054 53.722 52.037 -0.617 0.000 0.623 82 A CB -0.987 17.360 19.000 -1.088 0.000 0.818 82 A HN 0.538 nan 8.150 nan 0.000 0.443 83 S N -0.043 115.527 115.700 -0.215 0.000 2.368 83 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 83 S C 2.313 176.899 174.600 -0.023 0.000 1.029 83 S CA 1.368 59.679 58.200 0.185 0.000 0.988 83 S CB -0.260 63.105 63.200 0.275 0.000 0.838 83 S HN 0.644 nan 8.310 nan 0.000 0.462 84 S N 1.469 117.075 115.700 -0.157 0.000 2.368 84 S HA -0.045 4.425 4.470 -0.000 0.000 0.225 84 S C 1.915 176.390 174.600 -0.208 0.000 1.030 84 S CA 0.930 59.008 58.200 -0.203 0.000 0.999 84 S CB -0.195 62.857 63.200 -0.246 0.000 0.844 84 S HN 0.422 nan 8.310 nan 0.000 0.459 85 R N 0.198 120.559 120.500 -0.230 0.000 2.105 85 R HA -0.113 4.227 4.340 -0.000 0.000 0.239 85 R C 2.756 178.924 176.300 -0.221 0.000 1.135 85 R CA 1.440 57.398 56.100 -0.236 0.000 0.967 85 R CB -0.867 29.257 30.300 -0.293 0.000 0.861 85 R HN 0.550 nan 8.270 nan 0.000 0.442 86 C N 0.167 119.344 119.300 -0.205 0.000 2.432 86 C HA -0.046 4.414 4.460 -0.000 0.000 0.277 86 C C 2.544 177.460 174.990 -0.124 0.000 1.249 86 C CA 0.641 59.547 59.018 -0.187 0.000 1.725 86 C CB -0.703 26.947 27.740 -0.150 0.000 2.028 86 C HN 0.276 nan 8.230 nan 0.000 0.477 87 V N 1.587 121.444 119.914 -0.094 0.000 2.453 87 V HA -0.110 4.010 4.120 -0.000 0.000 0.247 87 V C 2.346 178.329 176.094 -0.185 0.000 1.048 87 V CA 2.359 64.593 62.300 -0.110 0.000 1.049 87 V CB -0.789 30.964 31.823 -0.116 0.000 0.672 87 V HN 0.517 nan 8.190 nan 0.000 0.457 88 D N 0.285 120.556 120.400 -0.215 0.000 2.104 88 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 88 D C 1.934 178.156 176.300 -0.131 0.000 0.994 88 D CA 1.880 55.756 54.000 -0.207 0.000 0.830 88 D CB -0.375 40.310 40.800 -0.191 0.000 0.959 88 D HN 0.488 nan 8.370 nan 0.000 0.452 89 D N 0.183 120.511 120.400 -0.121 0.000 2.123 89 D HA -0.108 4.532 4.640 -0.000 0.000 0.196 89 D C 1.914 178.185 176.300 -0.049 0.000 0.992 89 D CA 1.712 55.661 54.000 -0.085 0.000 0.833 89 D CB -0.135 40.601 40.800 -0.107 0.000 0.954 89 D HN 0.114 nan 8.370 nan 0.000 0.455 90 A N -0.019 122.772 122.820 -0.048 0.000 1.933 90 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 90 A C 2.326 179.913 177.584 0.004 0.000 1.175 90 A CA 1.937 53.967 52.037 -0.012 0.000 0.628 90 A CB -0.771 18.228 19.000 -0.001 0.000 0.814 90 A HN 0.383 nan 8.150 nan 0.000 0.444 91 V N -4.040 115.869 119.914 -0.008 0.000 3.623 91 V HA 0.229 4.349 4.120 -0.000 0.000 0.271 91 V C 0.526 176.655 176.094 0.058 0.000 1.248 91 V CA 0.715 63.048 62.300 0.055 0.000 1.156 91 V CB -1.151 30.729 31.823 0.095 0.000 0.870 91 V HN 0.536 nan 8.190 nan 0.000 0.453 92 K N -0.806 119.603 120.400 0.015 0.000 3.125 92 K HA -0.131 4.189 4.320 -0.000 0.000 0.268 92 K C -0.234 176.382 176.600 0.027 0.000 1.078 92 K CA 0.737 57.034 56.287 0.016 0.000 0.775 92 K CB -1.847 30.669 32.500 0.028 0.000 1.253 92 K HN 0.487 nan 8.250 nan 0.000 0.486 93 V N 0.877 120.796 119.914 0.008 0.000 2.435 93 V HA 0.383 4.503 4.120 -0.000 0.000 0.290 93 V C -0.265 175.822 176.094 -0.013 0.000 1.030 93 V CA -0.351 61.962 62.300 0.021 0.000 0.881 93 V CB 1.904 33.754 31.823 0.045 0.000 0.983 93 V HN 0.308 nan 8.190 nan 0.000 0.445 94 S N 7.071 122.773 115.700 0.004 0.000 2.438 94 S HA 0.508 4.978 4.470 -0.000 0.000 0.293 94 S C -0.114 174.484 174.600 -0.004 0.000 1.141 94 S CA -0.829 57.367 58.200 -0.007 0.000 1.080 94 S CB 0.353 63.555 63.200 0.003 0.000 0.978 94 S HN 0.735 nan 8.310 nan 0.000 0.479 95 I N 2.972 123.528 120.570 -0.024 0.000 2.779 95 I HA 0.490 4.660 4.170 -0.000 0.000 0.285 95 I C -2.410 173.705 176.117 -0.004 0.000 1.134 95 I CA -2.024 59.262 61.300 -0.022 0.000 1.398 95 I CB -0.164 37.805 38.000 -0.051 0.000 1.404 95 I HN 0.347 nan 8.210 nan 0.000 0.587 96 P HA 0.129 nan 4.420 nan 0.000 0.272 96 P C 0.331 177.635 177.300 0.007 0.000 1.230 96 P CA -0.195 62.915 63.100 0.016 0.000 0.788 96 P CB 0.887 32.605 31.700 0.029 0.000 0.949 97 A N 2.100 124.928 122.820 0.013 0.000 1.917 97 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 97 A C 1.913 179.501 177.584 0.006 0.000 1.182 97 A CA 1.868 53.911 52.037 0.010 0.000 0.633 97 A CB -1.273 17.738 19.000 0.018 0.000 0.819 97 A HN 0.541 nan 8.150 nan 0.000 0.448 98 N N 0.245 118.952 118.700 0.011 0.000 2.223 98 N HA -0.099 4.641 4.740 -0.000 0.000 0.185 98 N C 1.840 177.346 175.510 -0.006 0.000 1.016 98 N CA 1.478 54.532 53.050 0.005 0.000 0.863 98 N CB -0.506 37.989 38.487 0.013 0.000 0.983 98 N HN 0.511 nan 8.380 nan 0.000 0.429 99 A N 1.324 124.137 122.820 -0.011 0.000 1.872 99 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 99 A C 2.258 179.837 177.584 -0.009 0.000 1.187 99 A CA 1.129 53.156 52.037 -0.017 0.000 0.614 99 A CB -0.487 18.491 19.000 -0.037 0.000 0.826 99 A HN 0.233 nan 8.150 nan 0.000 0.442 100 R N -0.602 119.887 120.500 -0.018 0.000 2.096 100 R HA -0.194 4.146 4.340 -0.000 0.000 0.240 100 R C 2.157 178.438 176.300 -0.032 0.000 1.139 100 R CA 2.257 58.343 56.100 -0.025 0.000 0.952 100 R CB -0.391 29.894 30.300 -0.026 0.000 0.854 100 R HN 0.559 nan 8.270 nan 0.000 0.436 101 M N -0.097 119.485 119.600 -0.030 0.000 2.086 101 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 101 M C 2.590 178.866 176.300 -0.040 0.000 1.067 101 M CA 1.913 57.186 55.300 -0.046 0.000 1.116 101 M CB -0.291 32.299 32.600 -0.018 0.000 1.348 101 M HN 0.303 nan 8.290 nan 0.000 0.407 102 M N -0.067 119.527 119.600 -0.011 0.000 2.175 102 M HA -0.188 4.292 4.480 -0.000 0.000 0.264 102 M C 2.177 178.531 176.300 0.090 0.000 1.063 102 M CA 1.744 57.042 55.300 -0.002 0.000 1.119 102 M CB -0.081 32.537 32.600 0.030 0.000 1.377 102 M HN 0.115 nan 8.290 nan 0.000 0.415 103 R N -0.047 120.547 120.500 0.156 0.000 2.081 103 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 103 R C 1.732 178.145 176.300 0.188 0.000 1.131 103 R CA 1.666 57.924 56.100 0.263 0.000 0.960 103 R CB -0.459 29.929 30.300 0.146 0.000 0.856 103 R HN 0.450 nan 8.270 nan 0.000 0.436 104 N N 0.657 119.378 118.700 0.034 0.000 2.188 104 N HA -0.097 4.642 4.740 -0.000 0.000 0.184 104 N C 1.754 177.255 175.510 -0.016 0.000 1.018 104 N CA 0.930 53.956 53.050 -0.040 0.000 0.858 104 N CB -0.133 38.249 38.487 -0.174 0.000 0.989 104 N HN 0.159 nan 8.380 nan 0.000 0.426 105 L N -0.004 121.196 121.223 -0.040 0.000 2.056 105 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 105 L C 2.016 178.928 176.870 0.071 0.000 1.078 105 L CA 0.655 55.516 54.840 0.035 0.000 0.749 105 L CB -0.272 41.808 42.059 0.034 0.000 0.901 105 L HN -0.015 nan 8.230 nan 0.000 0.433 106 V N -0.574 119.299 119.914 -0.068 0.000 2.343 106 V HA -0.348 3.772 4.120 -0.000 0.000 0.247 106 V C 2.444 178.504 176.094 -0.057 0.000 1.051 106 V CA 1.905 64.061 62.300 -0.239 0.000 1.036 106 V CB -0.439 30.966 31.823 -0.697 0.000 0.654 106 V HN 0.435 nan 8.190 nan 0.000 0.451 107 M N 1.012 120.732 119.600 0.199 0.000 2.080 107 M HA -0.143 4.337 4.480 -0.000 0.000 0.260 107 M C 2.086 178.583 176.300 0.330 0.000 1.068 107 M CA 2.290 57.805 55.300 0.359 0.000 1.109 107 M CB -0.852 31.861 32.600 0.188 0.000 1.342 107 M HN 0.265 nan 8.290 nan 0.000 0.405 108 A N -1.159 121.842 122.820 0.301 0.000 1.883 108 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 108 A C 2.274 179.984 177.584 0.210 0.000 1.186 108 A CA 2.418 54.573 52.037 0.197 0.000 0.624 108 A CB -1.313 17.738 19.000 0.086 0.000 0.822 108 A HN 0.596 nan 8.150 nan 0.000 0.444 109 S N -0.701 115.109 115.700 0.183 0.000 2.383 109 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 109 S C 2.121 176.832 174.600 0.185 0.000 1.030 109 S CA 1.710 59.999 58.200 0.148 0.000 1.002 109 S CB -0.284 62.992 63.200 0.128 0.000 0.829 109 S HN 0.702 nan 8.310 nan 0.000 0.467 110 Q N 0.337 120.275 119.800 0.228 0.000 2.079 110 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 110 Q C 1.595 177.764 176.000 0.282 0.000 0.974 110 Q CA 1.593 57.554 55.803 0.263 0.000 0.840 110 Q CB -0.614 28.317 28.738 0.322 0.000 0.898 110 Q HN 0.552 nan 8.270 nan 0.000 0.430 111 Y N 0.286 120.637 120.300 0.085 0.000 2.128 111 Y HA -0.209 4.341 4.550 -0.000 0.000 0.284 111 Y C 2.022 177.886 175.900 -0.061 0.000 1.154 111 Y CA 1.467 59.513 58.100 -0.090 0.000 1.149 111 Y CB -0.394 38.097 38.460 0.053 0.000 0.976 111 Y HN 0.119 nan 8.280 nan 0.000 0.505 112 L N -1.406 119.974 121.223 0.262 0.000 1.994 112 L HA -0.273 4.067 4.340 -0.000 0.000 0.208 112 L C 2.624 179.613 176.870 0.199 0.000 1.071 112 L CA 1.868 56.845 54.840 0.229 0.000 0.745 112 L CB -0.884 41.284 42.059 0.181 0.000 0.892 112 L HN 0.357 nan 8.230 nan 0.000 0.431 113 H N 0.100 119.233 119.070 0.106 0.000 2.293 113 H HA -0.224 4.332 4.556 -0.000 0.000 0.300 113 H C 1.883 177.261 175.328 0.082 0.000 1.082 113 H CA 2.149 58.243 56.048 0.078 0.000 1.308 113 H CB 0.041 29.838 29.762 0.058 0.000 1.375 113 H HN 0.305 nan 8.280 nan 0.000 0.495 114 D N -0.219 120.266 120.400 0.143 0.000 2.092 114 D HA -0.171 4.469 4.640 -0.000 0.000 0.193 114 D C 2.144 178.533 176.300 0.148 0.000 0.994 114 D CA 1.190 55.259 54.000 0.114 0.000 0.828 114 D CB -0.241 40.619 40.800 0.100 0.000 0.963 114 D HN 0.456 nan 8.370 nan 0.000 0.450 115 H N 0.246 119.369 119.070 0.089 0.000 2.353 115 H HA -0.006 4.550 4.556 0.000 0.000 0.300 115 H C 2.374 177.683 175.328 -0.032 0.000 1.090 115 H CA 0.482 56.597 56.048 0.113 0.000 1.327 115 H CB -0.635 29.268 29.762 0.235 0.000 1.383 115 H HN 0.186 nan 8.280 nan 0.000 0.508 116 L N -0.401 120.849 121.223 0.046 0.000 1.994 116 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 116 L C 2.491 179.275 176.870 -0.142 0.000 1.071 116 L CA 0.917 55.687 54.840 -0.117 0.000 0.745 116 L CB -0.362 41.714 42.059 0.028 0.000 0.892 116 L HN 0.096 nan 8.230 nan 0.000 0.431 117 V N -0.886 118.903 119.914 -0.208 0.000 2.407 117 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 117 V C 2.455 178.263 176.094 -0.476 0.000 1.055 117 V CA 1.872 63.988 62.300 -0.306 0.000 1.049 117 V CB -0.896 30.685 31.823 -0.403 0.000 0.662 117 V HN 0.551 nan 8.190 nan 0.000 0.455 118 H N -0.679 118.196 119.070 -0.324 0.000 2.293 118 H HA -0.217 4.339 4.556 -0.000 0.000 0.300 118 H C 2.306 177.594 175.328 -0.066 0.000 1.082 118 H CA 2.422 58.374 56.048 -0.159 0.000 1.308 118 H CB -0.190 29.635 29.762 0.105 0.000 1.375 118 H HN 0.413 nan 8.280 nan 0.000 0.495 119 F N 0.883 120.693 119.950 -0.232 0.000 2.046 119 F HA -0.274 4.253 4.527 -0.000 0.000 0.297 119 F C 2.077 177.627 175.800 -0.416 0.000 1.123 119 F CA 1.790 59.594 58.000 -0.326 0.000 1.199 119 F CB -0.896 37.733 39.000 -0.619 0.000 0.972 119 F HN 0.093 nan 8.300 nan 0.000 0.474 120 Y N -0.484 119.553 120.300 -0.439 0.000 2.153 120 Y HA -0.146 4.404 4.550 0.000 0.000 0.289 120 Y C 2.660 178.278 175.900 -0.471 0.000 1.127 120 Y CA 2.343 60.108 58.100 -0.558 0.000 1.131 120 Y CB -1.045 36.986 38.460 -0.714 0.000 0.995 120 Y HN 0.200 nan 8.280 nan 0.000 0.505 121 H N -3.064 115.891 119.070 -0.192 0.000 2.547 121 H HA 0.043 4.599 4.556 -0.000 0.000 0.272 121 H C 1.012 176.389 175.328 0.082 0.000 0.971 121 H CA 0.626 56.563 56.048 -0.185 0.000 1.245 121 H CB 0.146 29.654 29.762 -0.423 0.000 1.440 121 H HN 0.174 nan 8.280 nan 0.000 0.540 122 F N -1.404 118.472 119.950 -0.123 0.000 2.453 122 F HA 0.119 4.646 4.527 -0.000 0.000 0.284 122 F C 2.285 177.823 175.800 -0.436 0.000 1.065 122 F CA 0.773 58.593 58.000 -0.300 0.000 1.411 122 F CB -0.643 38.137 39.000 -0.366 0.000 1.131 122 F HN 0.233 nan 8.300 nan 0.000 0.582 123 H N -0.830 118.005 119.070 -0.393 0.000 2.476 123 H HA 0.230 4.785 4.556 -0.000 0.000 0.292 123 H C 2.167 177.402 175.328 -0.154 0.000 1.019 123 H CA 0.723 56.588 56.048 -0.306 0.000 1.330 123 H CB 0.535 30.141 29.762 -0.259 0.000 1.451 123 H HN 0.106 nan 8.280 nan 0.000 0.535 124 A N 1.248 123.925 122.820 -0.238 0.000 1.948 124 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 124 A C 2.237 179.820 177.584 -0.001 0.000 1.177 124 A CA 1.086 52.974 52.037 -0.248 0.000 0.636 124 A CB -0.817 17.954 19.000 -0.382 0.000 0.815 124 A HN 0.419 nan 8.150 nan 0.000 0.449 125 L N -0.407 120.865 121.223 0.082 0.000 2.450 125 L HA -0.151 4.189 4.340 -0.000 0.000 0.224 125 L C 1.304 178.301 176.870 0.212 0.000 1.149 125 L CA 0.858 55.821 54.840 0.205 0.000 0.816 125 L CB -0.540 41.710 42.059 0.319 0.000 0.932 125 L HN 0.327 nan 8.230 nan 0.000 0.449 126 D N -0.956 119.397 120.400 -0.079 0.000 2.277 126 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 126 D C 1.591 177.353 176.300 -0.896 0.000 0.962 126 D CA 1.142 54.861 54.000 -0.468 0.000 0.865 126 D CB 0.032 40.355 40.800 -0.796 0.000 0.939 126 D HN 0.431 nan 8.370 nan 0.000 0.510 127 W N -0.011 121.057 121.300 -0.386 0.000 2.873 127 W HA 0.253 4.913 4.660 -0.001 0.000 0.282 127 W C 0.186 176.668 176.519 -0.063 0.000 1.118 127 W CA -0.199 56.838 57.345 -0.513 0.000 1.480 127 W CB 0.386 29.475 29.460 -0.619 0.000 0.954 127 W HN -0.366 nan 8.180 nan 0.000 0.591 128 V N 2.532 122.573 119.914 0.211 0.000 2.394 128 V HA 0.155 4.275 4.120 -0.000 0.000 0.282 128 V C -0.553 175.404 176.094 -0.228 0.000 1.031 128 V CA -0.537 61.788 62.300 0.042 0.000 0.881 128 V CB 1.300 33.087 31.823 -0.060 0.000 0.982 128 V HN -0.143 nan 8.190 nan 0.000 0.451 129 D N 4.408 124.577 120.400 -0.385 0.000 2.441 129 D HA 0.201 4.840 4.640 -0.000 0.000 0.221 129 D C 0.819 176.566 176.300 -0.922 0.000 1.156 129 D CA -0.113 53.270 54.000 -1.028 0.000 0.896 129 D CB 1.704 42.183 40.800 -0.535 0.000 1.028 129 D HN 0.224 nan 8.370 nan 0.000 0.509 130 V N 3.317 122.435 119.914 -1.328 0.000 2.427 130 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 130 V C 2.486 178.288 176.094 -0.488 0.000 1.051 130 V CA 2.354 64.193 62.300 -0.768 0.000 1.048 130 V CB -0.704 30.595 31.823 -0.873 0.000 0.666 130 V HN 0.746 nan 8.190 nan 0.000 0.456 131 T N -1.727 112.591 114.554 -0.393 0.000 3.023 131 T HA 0.071 4.421 4.350 -0.000 0.000 0.266 131 T C 1.754 176.369 174.700 -0.141 0.000 1.093 131 T CA 0.997 62.999 62.100 -0.163 0.000 1.129 131 T CB -0.152 68.712 68.868 -0.008 0.000 0.899 131 T HN 0.423 nan 8.240 nan 0.000 0.491 132 A N 1.203 123.908 122.820 -0.192 0.000 2.119 132 A HA 0.605 4.925 4.320 -0.000 0.000 0.216 132 A C 2.607 180.113 177.584 -0.129 0.000 1.152 132 A CA 0.944 52.900 52.037 -0.134 0.000 0.708 132 A CB -0.965 17.957 19.000 -0.130 0.000 0.805 132 A HN 0.658 nan 8.150 nan 0.000 0.460 133 A N -0.042 122.678 122.820 -0.167 0.000 2.070 133 A HA -0.003 4.317 4.320 -0.000 0.000 0.220 133 A C 1.933 179.460 177.584 -0.095 0.000 1.159 133 A CA 1.163 53.118 52.037 -0.136 0.000 0.656 133 A CB -0.513 18.389 19.000 -0.164 0.000 0.800 133 A HN 0.496 nan 8.150 nan 0.000 0.453 134 L N -1.209 119.963 121.223 -0.085 0.000 2.275 134 L HA -0.123 4.217 4.340 -0.000 0.000 0.215 134 L C 2.032 178.877 176.870 -0.042 0.000 1.119 134 L CA 1.209 56.017 54.840 -0.053 0.000 0.790 134 L CB -0.273 41.761 42.059 -0.040 0.000 0.919 134 L HN 0.347 nan 8.230 nan 0.000 0.443 135 K N 0.271 120.642 120.400 -0.048 0.000 2.459 135 K HA 0.169 4.489 4.320 -0.000 0.000 0.193 135 K C 0.885 177.463 176.600 -0.036 0.000 1.030 135 K CA -0.007 56.258 56.287 -0.036 0.000 1.026 135 K CB 0.129 32.608 32.500 -0.035 0.000 0.809 135 K HN 0.168 nan 8.250 nan 0.000 0.504 136 A N 2.034 124.827 122.820 -0.046 0.000 2.407 136 A HA 0.036 4.356 4.320 -0.000 0.000 0.248 136 A C -0.619 176.947 177.584 -0.030 0.000 1.082 136 A CA -0.263 51.748 52.037 -0.042 0.000 0.785 136 A CB 0.230 19.197 19.000 -0.054 0.000 1.020 136 A HN 0.210 nan 8.150 nan 0.000 0.489 137 D N 1.681 122.067 120.400 -0.024 0.000 2.317 137 D HA 0.454 5.094 4.640 -0.000 0.000 0.234 137 D C -1.827 174.463 176.300 -0.017 0.000 1.112 137 D CA -1.722 52.267 54.000 -0.017 0.000 0.840 137 D CB 1.239 42.032 40.800 -0.012 0.000 1.078 137 D HN 0.126 nan 8.370 nan 0.000 0.486 138 P HA -0.086 nan 4.420 nan 0.000 0.220 138 P C 0.821 178.116 177.300 -0.009 0.000 1.148 138 P CA 0.606 63.697 63.100 -0.015 0.000 0.803 138 P CB 0.264 31.957 31.700 -0.013 0.000 0.782 139 N N 0.265 118.961 118.700 -0.006 0.000 2.084 139 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 139 N C 1.517 177.027 175.510 -0.001 0.000 1.030 139 N CA 1.306 54.355 53.050 -0.002 0.000 0.849 139 N CB -0.446 38.041 38.487 -0.001 0.000 1.012 139 N HN 0.261 nan 8.380 nan 0.000 0.423 140 K N 0.951 121.349 120.400 -0.003 0.000 2.057 140 K HA 0.047 4.366 4.320 -0.000 0.000 0.206 140 K C 2.163 178.763 176.600 -0.001 0.000 1.050 140 K CA 1.085 57.372 56.287 -0.000 0.000 0.935 140 K CB -0.156 32.343 32.500 -0.002 0.000 0.715 140 K HN 0.103 nan 8.250 nan 0.000 0.439 141 A N 1.864 124.679 122.820 -0.009 0.000 1.892 141 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 141 A C 2.428 180.010 177.584 -0.004 0.000 1.188 141 A CA 2.121 54.151 52.037 -0.013 0.000 0.631 141 A CB -0.840 18.143 19.000 -0.028 0.000 0.822 141 A HN 0.355 nan 8.150 nan 0.000 0.447 142 A N -0.378 122.441 122.820 -0.001 0.000 1.877 142 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 142 A C 2.130 179.722 177.584 0.012 0.000 1.186 142 A CA 1.824 53.865 52.037 0.007 0.000 0.620 142 A CB -0.450 18.553 19.000 0.006 0.000 0.822 142 A HN 0.550 nan 8.150 nan 0.000 0.443 143 K N -0.931 119.475 120.400 0.010 0.000 2.097 143 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 143 K C 1.940 178.550 176.600 0.016 0.000 1.050 143 K CA 1.311 57.604 56.287 0.011 0.000 0.938 143 K CB -0.343 32.162 32.500 0.009 0.000 0.718 143 K HN 0.429 nan 8.250 nan 0.000 0.442 144 L N 1.067 122.302 121.223 0.019 0.000 2.027 144 L HA -0.082 4.258 4.340 -0.000 0.000 0.206 144 L C 2.248 179.138 176.870 0.033 0.000 1.074 144 L CA 1.732 56.590 54.840 0.030 0.000 0.745 144 L CB -0.605 41.476 42.059 0.037 0.000 0.898 144 L HN 0.085 nan 8.230 nan 0.000 0.433 145 A N -0.146 122.693 122.820 0.032 0.000 1.908 145 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 145 A C 2.434 180.039 177.584 0.036 0.000 1.181 145 A CA 1.884 53.947 52.037 0.043 0.000 0.627 145 A CB -1.283 17.745 19.000 0.046 0.000 0.818 145 A HN 0.613 nan 8.150 nan 0.000 0.445 146 A N -0.033 122.802 122.820 0.025 0.000 2.070 146 A HA -0.020 4.299 4.320 -0.000 0.000 0.220 146 A C 2.316 179.906 177.584 0.010 0.000 1.159 146 A CA 2.108 54.155 52.037 0.016 0.000 0.656 146 A CB -0.618 18.389 19.000 0.012 0.000 0.800 146 A HN 0.969 nan 8.150 nan 0.000 0.453 147 S N -0.538 115.170 115.700 0.012 0.000 2.503 147 S HA 0.125 4.595 4.470 -0.000 0.000 0.215 147 S C 1.368 175.969 174.600 0.003 0.000 1.003 147 S CA 0.521 58.724 58.200 0.005 0.000 0.910 147 S CB -0.489 62.715 63.200 0.007 0.000 0.790 147 S HN 0.812 nan 8.310 nan 0.000 0.514 148 I N -1.622 118.956 120.570 0.012 0.000 4.082 148 I HA 0.744 4.914 4.170 -0.000 0.000 0.337 148 I C 0.352 176.470 176.117 0.001 0.000 1.352 148 I CA -0.599 60.706 61.300 0.009 0.000 1.097 148 I CB 0.577 38.596 38.000 0.031 0.000 1.048 148 I HN 0.299 nan 8.210 nan 0.000 0.393 149 A N 0.789 123.611 122.820 0.002 0.000 2.609 149 A HA 0.831 5.151 4.320 -0.000 0.000 0.291 149 A C -2.913 174.661 177.584 -0.016 0.000 1.096 149 A CA -1.276 50.755 52.037 -0.011 0.000 0.684 149 A CB 0.307 19.314 19.000 0.011 0.000 1.282 149 A HN -0.017 nan 8.150 nan 0.000 0.412 150 P HA 0.421 nan 4.420 nan 0.000 0.272 150 P C -0.083 177.208 177.300 -0.014 0.000 1.223 150 P CA 0.146 63.229 63.100 -0.028 0.000 0.784 150 P CB 0.595 32.270 31.700 -0.042 0.000 0.923 151 A N 3.410 126.225 122.820 -0.009 0.000 2.546 151 A HA 0.353 4.673 4.320 -0.000 0.000 0.243 151 A C 0.506 178.091 177.584 0.002 0.000 1.063 151 A CA 0.339 52.376 52.037 0.000 0.000 0.757 151 A CB -0.457 18.541 19.000 -0.002 0.000 0.991 151 A HN 0.701 nan 8.150 nan 0.000 0.503 152 R N 1.619 122.127 120.500 0.014 0.000 2.634 152 R HA 0.453 4.793 4.340 -0.000 0.000 0.263 152 R C -2.987 173.331 176.300 0.030 0.000 1.060 152 R CA -1.426 54.685 56.100 0.019 0.000 0.898 152 R CB 0.456 30.766 30.300 0.017 0.000 1.253 152 R HN 0.309 nan 8.270 nan 0.000 0.461 153 P HA -0.048 nan 4.420 nan 0.000 0.217 153 P C 1.351 178.674 177.300 0.039 0.000 1.150 153 P CA 1.729 64.845 63.100 0.027 0.000 0.832 153 P CB -0.003 31.709 31.700 0.019 0.000 0.787 154 G N -0.365 108.469 108.800 0.056 0.000 2.501 154 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 154 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 154 G C 1.312 176.277 174.900 0.108 0.000 1.114 154 G CA 0.562 45.712 45.100 0.084 0.000 0.757 154 G HN 0.249 nan 8.290 nan 0.000 0.559 155 N N 0.122 118.882 118.700 0.100 0.000 2.270 155 N HA 0.095 4.835 4.740 -0.000 0.000 0.198 155 N C 0.977 176.515 175.510 0.047 0.000 1.117 155 N CA 0.191 53.297 53.050 0.094 0.000 0.845 155 N CB 0.563 39.117 38.487 0.113 0.000 0.980 155 N HN 0.359 nan 8.380 nan 0.000 0.486 156 S N -0.723 114.999 115.700 0.035 0.000 2.603 156 S HA 0.458 4.928 4.470 -0.000 0.000 0.268 156 S C 1.601 176.209 174.600 0.013 0.000 1.317 156 S CA -0.192 58.020 58.200 0.021 0.000 1.012 156 S CB 1.624 64.835 63.200 0.017 0.000 0.926 156 S HN 0.160 nan 8.310 nan 0.000 0.539 157 A N 1.918 124.742 122.820 0.008 0.000 1.917 157 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 157 A C 2.212 179.797 177.584 0.002 0.000 1.182 157 A CA 1.909 53.948 52.037 0.003 0.000 0.633 157 A CB -1.000 18.001 19.000 0.002 0.000 0.819 157 A HN 0.944 nan 8.150 nan 0.000 0.448 158 K N -0.585 119.818 120.400 0.004 0.000 2.032 158 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 158 K C 2.239 178.841 176.600 0.004 0.000 1.048 158 K CA 1.259 57.549 56.287 0.004 0.000 0.927 158 K CB -0.319 32.184 32.500 0.005 0.000 0.712 158 K HN 0.411 nan 8.250 nan 0.000 0.441 159 A N 1.132 123.957 122.820 0.008 0.000 1.902 159 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 159 A C 2.094 179.681 177.584 0.004 0.000 1.181 159 A CA 1.220 53.262 52.037 0.009 0.000 0.623 159 A CB -0.523 18.490 19.000 0.021 0.000 0.818 159 A HN 0.283 nan 8.150 nan 0.000 0.443 160 L N -0.852 120.371 121.223 -0.000 0.000 2.109 160 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 160 L C 2.613 179.474 176.870 -0.014 0.000 1.086 160 L CA 1.595 56.427 54.840 -0.014 0.000 0.760 160 L CB -0.449 41.597 42.059 -0.021 0.000 0.910 160 L HN 0.416 nan 8.230 nan 0.000 0.437 161 K N 0.649 121.044 120.400 -0.008 0.000 2.057 161 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 161 K C 2.170 178.768 176.600 -0.003 0.000 1.049 161 K CA 1.341 57.624 56.287 -0.006 0.000 0.931 161 K CB -0.046 32.453 32.500 -0.003 0.000 0.714 161 K HN 0.263 nan 8.250 nan 0.000 0.440 162 A N 0.747 123.567 122.820 -0.001 0.000 1.883 162 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 162 A C 2.268 179.853 177.584 0.002 0.000 1.186 162 A CA 1.748 53.786 52.037 0.002 0.000 0.624 162 A CB -0.752 18.249 19.000 0.001 0.000 0.822 162 A HN 0.174 nan 8.150 nan 0.000 0.444 163 V N -0.168 119.744 119.914 -0.004 0.000 2.295 163 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 163 V C 2.740 178.829 176.094 -0.009 0.000 1.049 163 V CA 2.382 64.678 62.300 -0.007 0.000 1.024 163 V CB -0.753 31.062 31.823 -0.012 0.000 0.648 163 V HN 0.743 nan 8.190 nan 0.000 0.447 164 Q N -0.553 119.238 119.800 -0.015 0.000 2.096 164 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 164 Q C 2.015 178.017 176.000 0.003 0.000 0.982 164 Q CA 2.041 57.835 55.803 -0.016 0.000 0.850 164 Q CB -0.131 28.594 28.738 -0.022 0.000 0.901 164 Q HN 0.641 nan 8.270 nan 0.000 0.422 165 D N 0.170 120.575 120.400 0.009 0.000 2.123 165 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 165 D C 1.665 177.989 176.300 0.039 0.000 0.992 165 D CA 1.176 55.188 54.000 0.020 0.000 0.833 165 D CB -0.059 40.752 40.800 0.017 0.000 0.954 165 D HN 0.199 nan 8.370 nan 0.000 0.455 166 K N -0.062 120.361 120.400 0.039 0.000 2.057 166 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 166 K C 2.105 178.764 176.600 0.099 0.000 1.050 166 K CA 0.325 56.648 56.287 0.059 0.000 0.935 166 K CB -0.125 32.396 32.500 0.035 0.000 0.715 166 K HN -0.045 nan 8.250 nan 0.000 0.439 167 L N 1.840 123.105 121.223 0.070 0.000 2.017 167 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 167 L C 2.191 179.149 176.870 0.145 0.000 1.073 167 L CA 1.847 56.748 54.840 0.101 0.000 0.745 167 L CB -0.430 41.636 42.059 0.012 0.000 0.894 167 L HN 0.072 nan 8.230 nan 0.000 0.432 168 K N -0.962 119.485 120.400 0.080 0.000 2.032 168 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 168 K C 2.003 178.651 176.600 0.080 0.000 1.048 168 K CA 1.409 57.733 56.287 0.062 0.000 0.927 168 K CB -0.262 32.256 32.500 0.031 0.000 0.712 168 K HN 0.435 nan 8.250 nan 0.000 0.441 169 A N 0.675 123.552 122.820 0.096 0.000 1.902 169 A HA -0.179 4.140 4.320 -0.000 0.000 0.217 169 A C 2.001 179.664 177.584 0.132 0.000 1.181 169 A CA 1.424 53.518 52.037 0.095 0.000 0.623 169 A CB -0.836 18.220 19.000 0.093 0.000 0.818 169 A HN 0.506 nan 8.150 nan 0.000 0.443 170 F N 0.741 120.716 119.950 0.041 0.000 2.069 170 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 170 F C 2.318 178.156 175.800 0.062 0.000 1.113 170 F CA 2.127 60.164 58.000 0.061 0.000 1.214 170 F CB -0.498 38.557 39.000 0.093 0.000 0.978 170 F HN 0.029 nan 8.300 nan 0.000 0.474 171 V N 0.493 120.445 119.914 0.064 0.000 2.343 171 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 171 V C 2.109 178.157 176.094 -0.078 0.000 1.051 171 V CA 2.314 64.590 62.300 -0.039 0.000 1.036 171 V CB -0.721 31.136 31.823 0.056 0.000 0.654 171 V HN 0.359 nan 8.190 nan 0.000 0.451 172 E N 0.521 120.701 120.200 -0.032 0.000 2.418 172 E HA -0.128 4.222 4.350 -0.000 0.000 0.197 172 E C 2.203 178.771 176.600 -0.054 0.000 1.026 172 E CA 1.087 57.468 56.400 -0.031 0.000 0.862 172 E CB -0.152 29.544 29.700 -0.006 0.000 0.799 172 E HN 0.771 nan 8.360 nan 0.000 0.518 173 S N -0.511 115.133 115.700 -0.094 0.000 2.447 173 S HA -0.010 4.460 4.470 -0.000 0.000 0.233 173 S C 1.842 176.374 174.600 -0.114 0.000 1.006 173 S CA 0.721 58.860 58.200 -0.103 0.000 0.957 173 S CB 0.003 63.121 63.200 -0.136 0.000 0.773 173 S HN 0.387 nan 8.310 nan 0.000 0.507 174 G N 0.550 109.268 108.800 -0.137 0.000 2.225 174 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.254 174 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.254 174 G C -0.020 174.797 174.900 -0.137 0.000 0.988 174 G CA 0.204 45.238 45.100 -0.109 0.000 0.625 174 G HN 0.624 nan 8.290 nan 0.000 0.527 175 Q N 0.282 119.950 119.800 -0.221 0.000 2.563 175 Q HA 0.614 4.954 4.340 -0.000 0.000 0.232 175 Q C 1.334 177.104 176.000 -0.382 0.000 1.106 175 Q CA -0.516 55.156 55.803 -0.218 0.000 0.913 175 Q CB 0.811 29.453 28.738 -0.160 0.000 1.175 175 Q HN 0.436 nan 8.270 nan 0.000 0.540 176 L N 0.898 121.999 121.223 -0.204 0.000 2.478 176 L HA -0.004 4.336 4.340 -0.000 0.000 0.223 176 L C 1.388 178.364 176.870 0.177 0.000 1.140 176 L CA 0.639 55.432 54.840 -0.078 0.000 0.842 176 L CB -0.527 41.575 42.059 0.073 0.000 0.953 176 L HN 0.932 nan 8.230 nan 0.000 0.452 177 G N 2.175 111.033 108.800 0.096 0.000 2.629 177 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.313 177 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.313 177 G C 0.850 175.767 174.900 0.029 0.000 1.217 177 G CA 0.685 45.861 45.100 0.126 0.000 0.994 177 G HN 0.466 nan 8.290 nan 0.000 0.549 178 I N -1.929 118.578 120.570 -0.104 0.000 3.001 178 I HA 0.275 4.445 4.170 -0.000 0.000 0.268 178 I C 2.090 178.042 176.117 -0.275 0.000 1.267 178 I CA 1.558 62.709 61.300 -0.248 0.000 1.472 178 I CB -0.313 37.474 38.000 -0.355 0.000 1.089 178 I HN 0.176 nan 8.210 nan 0.000 0.468 179 F N 1.438 121.468 119.950 0.133 0.000 2.765 179 F HA 0.207 4.734 4.527 -0.000 0.000 0.302 179 F C 1.209 177.000 175.800 -0.015 0.000 1.111 179 F CA -0.424 57.621 58.000 0.075 0.000 1.359 179 F CB -1.073 38.039 39.000 0.186 0.000 1.097 179 F HN -0.132 nan 8.300 nan 0.000 0.577 180 T N 2.767 117.390 114.554 0.114 0.000 2.866 180 T HA -0.061 4.289 4.350 -0.000 0.000 0.293 180 T C 0.577 175.275 174.700 -0.004 0.000 1.005 180 T CA 0.342 62.467 62.100 0.043 0.000 1.162 180 T CB -0.171 68.709 68.868 0.020 0.000 0.968 180 T HN 0.296 nan 8.240 nan 0.000 0.530 181 N N -0.522 118.167 118.700 -0.019 0.000 2.782 181 N HA -0.160 4.580 4.740 -0.000 0.000 0.251 181 N C 0.187 175.643 175.510 -0.089 0.000 1.101 181 N CA 0.833 53.866 53.050 -0.028 0.000 0.764 181 N CB -1.724 36.764 38.487 0.002 0.000 1.122 181 N HN 0.951 nan 8.380 nan 0.000 0.561 182 A N -0.295 122.396 122.820 -0.215 0.000 2.531 182 A HA 0.155 4.475 4.320 -0.000 0.000 0.236 182 A C 1.135 178.487 177.584 -0.386 0.000 1.062 182 A CA 0.149 51.886 52.037 -0.499 0.000 0.760 182 A CB 0.109 18.481 19.000 -1.046 0.000 0.995 182 A HN 0.230 nan 8.150 nan 0.000 0.501 183 Y N 1.689 121.756 120.300 -0.388 0.000 2.403 183 Y HA -0.165 4.385 4.550 0.000 0.000 0.291 183 Y C 1.762 177.574 175.900 -0.146 0.000 1.143 183 Y CA 1.695 59.715 58.100 -0.134 0.000 1.257 183 Y CB -0.880 37.583 38.460 0.006 0.000 0.984 183 Y HN 0.825 nan 8.280 nan 0.000 0.550 184 F N -1.641 118.236 119.950 -0.120 0.000 2.780 184 F HA 0.218 4.744 4.527 -0.000 0.000 0.299 184 F C 0.438 176.133 175.800 -0.175 0.000 1.146 184 F CA -0.739 56.993 58.000 -0.446 0.000 1.428 184 F CB -1.280 37.100 39.000 -1.033 0.000 1.115 184 F HN -0.282 nan 8.300 nan 0.000 0.583 185 L N 1.832 122.984 121.223 -0.118 0.000 2.453 185 L HA 0.335 4.675 4.340 -0.000 0.000 0.272 185 L C 1.499 178.390 176.870 0.035 0.000 1.182 185 L CA 0.648 55.490 54.840 0.003 0.000 0.858 185 L CB 0.320 42.344 42.059 -0.059 0.000 1.120 185 L HN 0.593 nan 8.230 nan 0.000 0.474 186 G N 2.088 110.914 108.800 0.044 0.000 2.162 186 G HA2 -0.076 3.883 3.960 -0.000 0.000 0.260 186 G HA3 -0.076 3.883 3.960 -0.000 0.000 0.260 186 G C 0.569 175.497 174.900 0.047 0.000 0.976 186 G CA 0.219 45.340 45.100 0.035 0.000 0.655 186 G HN 1.491 nan 8.290 nan 0.000 0.533 187 G N -1.306 107.538 108.800 0.072 0.000 2.777 187 G HA2 0.365 4.325 3.960 -0.000 0.000 0.686 187 G HA3 0.365 4.325 3.960 -0.000 0.000 0.686 187 G C -0.852 174.144 174.900 0.160 0.000 1.177 187 G CA 0.411 45.571 45.100 0.099 0.000 0.775 187 G HN 1.877 nan 8.290 nan 0.000 0.613 188 H N 1.887 121.032 119.070 0.125 0.000 3.042 188 H HA 0.309 4.865 4.556 -0.000 0.000 0.345 188 H C 1.099 176.605 175.328 0.296 0.000 1.052 188 H CA -0.624 55.551 56.048 0.212 0.000 1.311 188 H CB 1.405 31.352 29.762 0.308 0.000 1.810 188 H HN 0.554 nan 8.280 nan 0.000 0.505 189 K N 2.404 123.006 120.400 0.336 0.000 2.283 189 K HA -0.003 4.317 4.320 -0.000 0.000 0.202 189 K C 1.647 178.580 176.600 0.555 0.000 1.048 189 K CA 1.106 57.607 56.287 0.356 0.000 0.948 189 K CB 0.340 32.959 32.500 0.198 0.000 0.742 189 K HN 0.460 nan 8.250 nan 0.000 0.458 190 A N 0.425 123.668 122.820 0.705 0.000 2.167 190 A HA -0.051 4.269 4.320 -0.000 0.000 0.214 190 A C 0.033 177.705 177.584 0.147 0.000 1.151 190 A CA 0.499 52.813 52.037 0.461 0.000 0.735 190 A CB -0.195 18.953 19.000 0.246 0.000 0.802 190 A HN 0.164 nan 8.150 nan 0.000 0.467 191 Y N -0.387 120.090 120.300 0.295 0.000 2.404 191 Y HA 0.347 4.897 4.550 -0.000 0.000 0.344 191 Y C 0.426 176.516 175.900 0.317 0.000 0.970 191 Y CA -0.356 57.877 58.100 0.221 0.000 1.180 191 Y CB 0.551 39.110 38.460 0.166 0.000 1.138 191 Y HN 0.297 nan 8.280 nan 0.000 0.510 192 Y N 1.059 121.449 120.300 0.150 0.000 2.458 192 Y HA 0.226 4.776 4.550 -0.000 0.000 0.254 192 Y C 0.534 176.317 175.900 -0.196 0.000 1.120 192 Y CA -0.919 57.124 58.100 -0.095 0.000 1.282 192 Y CB -0.394 37.867 38.460 -0.332 0.000 1.109 192 Y HN 0.339 nan 8.280 nan 0.000 0.526 193 L N 3.221 124.416 121.223 -0.046 0.000 2.453 193 L HA 0.182 4.522 4.340 -0.000 0.000 0.272 193 L C -2.039 174.667 176.870 -0.274 0.000 1.182 193 L CA -1.784 52.863 54.840 -0.321 0.000 0.858 193 L CB 0.048 42.006 42.059 -0.168 0.000 1.120 193 L HN -0.128 nan 8.230 nan 0.000 0.474 194 P HA 0.087 nan 4.420 nan 0.000 0.269 194 P C -2.072 175.129 177.300 -0.164 0.000 1.209 194 P CA -1.140 61.823 63.100 -0.228 0.000 0.776 194 P CB 0.119 31.684 31.700 -0.223 0.000 0.876 195 P HA -0.225 nan 4.420 nan 0.000 0.217 195 P C 1.117 178.360 177.300 -0.095 0.000 1.151 195 P CA 1.585 64.627 63.100 -0.096 0.000 0.849 195 P CB 0.046 31.705 31.700 -0.069 0.000 0.787 196 E N -0.864 119.287 120.200 -0.082 0.000 2.051 196 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 196 E C 2.012 178.569 176.600 -0.072 0.000 0.991 196 E CA 0.995 57.357 56.400 -0.064 0.000 0.799 196 E CB -1.309 28.369 29.700 -0.038 0.000 0.748 196 E HN 0.052 nan 8.360 nan 0.000 0.449 197 V N 1.666 121.524 119.914 -0.093 0.000 2.358 197 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 197 V C 1.593 177.637 176.094 -0.084 0.000 1.047 197 V CA 1.870 64.122 62.300 -0.080 0.000 1.035 197 V CB -0.552 31.194 31.823 -0.128 0.000 0.658 197 V HN 0.217 nan 8.190 nan 0.000 0.452 198 D N 0.176 120.508 120.400 -0.112 0.000 2.133 198 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 198 D C 2.028 178.250 176.300 -0.130 0.000 0.997 198 D CA 1.465 55.387 54.000 -0.129 0.000 0.840 198 D CB -0.184 40.514 40.800 -0.169 0.000 0.947 198 D HN 0.370 nan 8.370 nan 0.000 0.452 199 L N 0.930 122.081 121.223 -0.118 0.000 2.056 199 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 199 L C 2.220 179.011 176.870 -0.132 0.000 1.078 199 L CA 1.207 55.979 54.840 -0.113 0.000 0.749 199 L CB -0.534 41.472 42.059 -0.090 0.000 0.901 199 L HN -0.032 nan 8.230 nan 0.000 0.433 200 I N -0.267 120.215 120.570 -0.147 0.000 2.208 200 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 200 I C 2.551 178.439 176.117 -0.383 0.000 1.097 200 I CA 1.317 62.456 61.300 -0.270 0.000 1.363 200 I CB -0.650 37.248 38.000 -0.169 0.000 1.051 200 I HN 0.359 nan 8.210 nan 0.000 0.413 201 A N 0.034 122.780 122.820 -0.124 0.000 1.929 201 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 201 A C 2.373 180.028 177.584 0.118 0.000 1.176 201 A CA 2.137 54.214 52.037 0.068 0.000 0.628 201 A CB -0.931 18.129 19.000 0.099 0.000 0.816 201 A HN 0.370 nan 8.150 nan 0.000 0.444 202 T N 0.315 114.862 114.554 -0.011 0.000 2.737 202 T HA 0.015 4.365 4.350 -0.000 0.000 0.265 202 T C 2.273 177.014 174.700 0.067 0.000 1.038 202 T CA 1.447 63.538 62.100 -0.015 0.000 1.144 202 T CB -0.466 68.316 68.868 -0.143 0.000 0.866 202 T HN 0.581 nan 8.240 nan 0.000 0.434 203 A N 1.467 124.278 122.820 -0.016 0.000 1.892 203 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 203 A C 1.932 179.603 177.584 0.146 0.000 1.188 203 A CA 2.026 54.074 52.037 0.019 0.000 0.631 203 A CB -1.094 17.871 19.000 -0.058 0.000 0.822 203 A HN 0.739 nan 8.150 nan 0.000 0.447 204 H N -3.558 115.575 119.070 0.105 0.000 2.423 204 H HA -0.134 4.422 4.556 -0.000 0.000 0.297 204 H C 2.018 177.254 175.328 -0.153 0.000 1.075 204 H CA 1.299 57.370 56.048 0.038 0.000 1.342 204 H CB -0.188 29.608 29.762 0.057 0.000 1.395 204 H HN 0.686 nan 8.280 nan 0.000 0.530 205 Y N 1.871 122.177 120.300 0.010 0.000 2.081 205 Y HA -0.285 4.265 4.550 -0.000 0.000 0.280 205 Y C 2.104 178.072 175.900 0.113 0.000 1.163 205 Y CA 1.496 59.628 58.100 0.053 0.000 1.135 205 Y CB -0.544 38.034 38.460 0.197 0.000 0.970 205 Y HN 0.048 nan 8.280 nan 0.000 0.498 206 L N 0.067 121.507 121.223 0.362 0.000 2.017 206 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 206 L C 2.462 179.335 176.870 0.006 0.000 1.073 206 L CA 1.801 56.755 54.840 0.191 0.000 0.745 206 L CB -0.664 41.485 42.059 0.149 0.000 0.894 206 L HN 0.249 nan 8.230 nan 0.000 0.432 207 E N 0.325 120.503 120.200 -0.037 0.000 2.058 207 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 207 E C 2.303 178.697 176.600 -0.342 0.000 0.997 207 E CA 1.285 57.580 56.400 -0.175 0.000 0.801 207 E CB -0.279 29.415 29.700 -0.011 0.000 0.746 207 E HN 0.523 nan 8.360 nan 0.000 0.450 208 A N 1.263 123.880 122.820 -0.339 0.000 2.024 208 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 208 A C 2.176 179.702 177.584 -0.097 0.000 1.164 208 A CA 1.029 52.825 52.037 -0.403 0.000 0.643 208 A CB -0.617 18.120 19.000 -0.438 0.000 0.806 208 A HN 0.156 nan 8.150 nan 0.000 0.451 209 L N -1.615 119.602 121.223 -0.011 0.000 2.191 209 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 209 L C 2.479 179.328 176.870 -0.036 0.000 1.103 209 L CA 1.247 56.026 54.840 -0.101 0.000 0.769 209 L CB -0.545 41.446 42.059 -0.114 0.000 0.908 209 L HN 0.561 nan 8.230 nan 0.000 0.438 210 H N -1.946 117.007 119.070 -0.196 0.000 2.399 210 H HA -0.070 4.486 4.556 -0.000 0.000 0.300 210 H C 2.134 177.337 175.328 -0.208 0.000 1.048 210 H CA 0.844 56.786 56.048 -0.176 0.000 1.370 210 H CB 0.308 29.975 29.762 -0.159 0.000 1.428 210 H HN 0.184 nan 8.280 nan 0.000 0.534 211 M N 1.937 121.408 119.600 -0.214 0.000 2.213 211 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 211 M C 2.262 178.473 176.300 -0.148 0.000 1.062 211 M CA 1.568 56.684 55.300 -0.306 0.000 1.105 211 M CB -0.156 31.998 32.600 -0.743 0.000 1.385 211 M HN 0.252 nan 8.290 nan 0.000 0.417 212 Q N -1.427 118.312 119.800 -0.102 0.000 2.224 212 Q HA -0.048 4.292 4.340 -0.000 0.000 0.203 212 Q C 1.589 177.663 176.000 0.123 0.000 0.970 212 Q CA 1.884 57.702 55.803 0.025 0.000 0.865 212 Q CB -1.358 27.338 28.738 -0.071 0.000 0.922 212 Q HN 0.373 nan 8.270 nan 0.000 0.445 213 V N 1.103 121.019 119.914 0.003 0.000 2.343 213 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 213 V C 2.189 178.270 176.094 -0.021 0.000 1.051 213 V CA 2.208 64.493 62.300 -0.025 0.000 1.036 213 V CB -0.561 31.210 31.823 -0.087 0.000 0.654 213 V HN 0.387 nan 8.190 nan 0.000 0.451 214 K N 0.265 120.648 120.400 -0.029 0.000 2.097 214 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 214 K C 2.310 178.904 176.600 -0.011 0.000 1.050 214 K CA 1.387 57.656 56.287 -0.030 0.000 0.938 214 K CB -0.403 32.069 32.500 -0.047 0.000 0.718 214 K HN 0.468 nan 8.250 nan 0.000 0.442 215 A N 1.359 124.200 122.820 0.034 0.000 1.933 215 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 215 A C 2.297 179.905 177.584 0.040 0.000 1.175 215 A CA 1.835 53.916 52.037 0.072 0.000 0.628 215 A CB -0.512 18.594 19.000 0.176 0.000 0.814 215 A HN 0.336 nan 8.150 nan 0.000 0.444 216 A N -0.938 121.881 122.820 -0.001 0.000 1.930 216 A HA 0.062 4.382 4.320 -0.000 0.000 0.215 216 A C 2.392 179.928 177.584 -0.079 0.000 1.176 216 A CA 1.627 53.581 52.037 -0.138 0.000 0.632 216 A CB -0.690 18.163 19.000 -0.244 0.000 0.819 216 A HN 0.412 nan 8.150 nan 0.000 0.445 217 S N 0.250 115.922 115.700 -0.046 0.000 2.359 217 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 217 S C 2.342 176.941 174.600 -0.001 0.000 1.035 217 S CA 1.341 59.523 58.200 -0.030 0.000 1.018 217 S CB -0.521 62.663 63.200 -0.026 0.000 0.876 217 S HN 0.797 nan 8.310 nan 0.000 0.448 218 A N 1.519 124.342 122.820 0.005 0.000 1.892 218 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 218 A C 2.156 179.849 177.584 0.182 0.000 1.188 218 A CA 2.004 54.076 52.037 0.060 0.000 0.631 218 A CB -0.738 18.191 19.000 -0.118 0.000 0.822 218 A HN 0.522 nan 8.150 nan 0.000 0.447 219 M N -0.490 119.147 119.600 0.063 0.000 2.108 219 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 219 M C 2.254 178.490 176.300 -0.108 0.000 1.066 219 M CA 1.810 57.108 55.300 -0.003 0.000 1.107 219 M CB -0.240 32.322 32.600 -0.064 0.000 1.356 219 M HN 0.441 nan 8.290 nan 0.000 0.406 220 A N 0.283 123.052 122.820 -0.085 0.000 2.019 220 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 220 A C 1.930 179.441 177.584 -0.121 0.000 1.164 220 A CA 1.414 53.388 52.037 -0.105 0.000 0.644 220 A CB -1.013 17.946 19.000 -0.067 0.000 0.805 220 A HN 0.626 nan 8.150 nan 0.000 0.449 221 I N -0.543 119.979 120.570 -0.080 0.000 2.208 221 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 221 I C 2.223 178.204 176.117 -0.227 0.000 1.097 221 I CA 1.344 62.587 61.300 -0.095 0.000 1.363 221 I CB -0.190 37.811 38.000 0.001 0.000 1.051 221 I HN 0.311 nan 8.210 nan 0.000 0.413 222 L N -0.650 120.349 121.223 -0.373 0.000 2.298 222 L HA 0.109 4.449 4.340 -0.000 0.000 0.209 222 L C 2.362 178.730 176.870 -0.838 0.000 1.084 222 L CA 0.904 55.396 54.840 -0.580 0.000 0.816 222 L CB -0.596 41.030 42.059 -0.722 0.000 0.967 222 L HN 0.250 nan 8.230 nan 0.000 0.460 223 G N -1.365 107.006 108.800 -0.716 0.000 2.838 223 G HA2 0.291 4.251 3.960 -0.000 0.000 0.210 223 G HA3 0.291 4.251 3.960 -0.000 0.000 0.210 223 G C 1.301 176.100 174.900 -0.168 0.000 1.153 223 G CA 0.662 45.334 45.100 -0.712 0.000 0.778 223 G HN 0.459 nan 8.290 nan 0.000 0.539 224 G N 0.092 108.813 108.800 -0.133 0.000 2.336 224 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.233 224 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.233 224 G C 0.323 175.217 174.900 -0.011 0.000 1.053 224 G CA 0.882 45.969 45.100 -0.022 0.000 0.625 224 G HN 1.329 nan 8.290 nan 0.000 0.511 225 K N -1.018 119.375 120.400 -0.011 0.000 2.736 225 K HA 0.550 4.870 4.320 -0.000 0.000 0.290 225 K C -2.019 174.574 176.600 -0.012 0.000 1.033 225 K CA -0.773 55.508 56.287 -0.009 0.000 0.852 225 K CB 1.027 33.535 32.500 0.015 0.000 1.494 225 K HN 0.452 nan 8.250 nan 0.000 0.378 226 N N 1.478 120.155 118.700 -0.038 0.000 2.455 226 N HA 0.395 5.135 4.740 -0.000 0.000 0.285 226 N C -2.902 172.555 175.510 -0.089 0.000 1.080 226 N CA -0.919 52.091 53.050 -0.066 0.000 0.932 226 N CB 1.995 40.409 38.487 -0.122 0.000 1.610 226 N HN 0.592 nan 8.380 nan 0.000 0.493 227 P HA 0.404 nan 4.420 nan 0.000 0.274 227 P C -1.155 176.120 177.300 -0.042 0.000 1.246 227 P CA 0.417 63.429 63.100 -0.147 0.000 0.795 227 P CB 0.252 31.760 31.700 -0.319 0.000 1.006 228 H N -1.919 117.201 119.070 0.084 0.000 3.286 228 H HA -0.089 4.467 4.556 -0.000 0.000 0.358 228 H C 0.062 175.468 175.328 0.130 0.000 1.143 228 H CA 0.264 56.380 56.048 0.113 0.000 1.147 228 H CB -2.270 27.540 29.762 0.081 0.000 1.568 228 H HN 0.594 nan 8.280 nan 0.000 0.401 229 T N -1.010 113.734 114.554 0.316 0.000 2.802 229 T HA 0.339 4.689 4.350 -0.000 0.000 0.305 229 T C 0.750 175.644 174.700 0.323 0.000 1.053 229 T CA -0.376 61.907 62.100 0.304 0.000 1.058 229 T CB 2.006 71.127 68.868 0.422 0.000 0.988 229 T HN 0.587 nan 8.240 nan 0.000 0.539 230 Q N 0.763 120.766 119.800 0.339 0.000 3.712 230 Q HA 0.356 4.696 4.340 -0.000 0.000 0.242 230 Q C -0.946 175.229 176.000 0.292 0.000 0.837 230 Q CA -0.484 55.475 55.803 0.261 0.000 0.826 230 Q CB 0.161 28.995 28.738 0.161 0.000 1.529 230 Q HN 0.837 nan 8.270 nan 0.000 0.405 231 F N -2.298 117.690 119.950 0.062 0.000 2.974 231 F HA 0.361 4.888 4.527 -0.000 0.000 0.357 231 F C -0.017 175.791 175.800 0.013 0.000 1.114 231 F CA -0.179 57.829 58.000 0.013 0.000 1.099 231 F CB 0.148 39.125 39.000 -0.037 0.000 1.205 231 F HN -0.029 nan 8.300 nan 0.000 0.535 232 T N 1.626 115.805 114.554 -0.624 0.000 2.875 232 T HA 0.740 5.089 4.350 -0.000 0.000 0.284 232 T C -0.241 174.317 174.700 -0.236 0.000 0.995 232 T CA -0.085 61.682 62.100 -0.556 0.000 1.060 232 T CB 1.991 70.518 68.868 -0.569 0.000 0.967 232 T HN 0.646 nan 8.240 nan 0.000 0.476 233 V N -0.560 119.238 119.914 -0.194 0.000 3.160 233 V HA 0.758 4.878 4.120 -0.000 0.000 0.310 233 V C -0.127 175.859 176.094 -0.181 0.000 1.181 233 V CA -1.429 60.807 62.300 -0.107 0.000 1.047 233 V CB 1.413 33.234 31.823 -0.003 0.000 1.068 233 V HN 0.799 nan 8.190 nan 0.000 0.441 234 V N 2.012 121.786 119.914 -0.234 0.000 2.599 234 V HA 0.492 4.612 4.120 -0.000 0.000 0.300 234 V C 1.701 177.533 176.094 -0.436 0.000 1.034 234 V CA 1.546 63.529 62.300 -0.528 0.000 1.115 234 V CB -0.218 30.924 31.823 -1.135 0.000 0.934 234 V HN 2.010 nan 8.190 nan 0.000 0.485 235 G N 2.689 111.265 108.800 -0.374 0.000 2.195 235 G HA2 0.091 4.051 3.960 -0.000 0.000 0.246 235 G HA3 0.091 4.051 3.960 -0.000 0.000 0.246 235 G C 0.701 175.561 174.900 -0.067 0.000 0.984 235 G CA 0.156 45.173 45.100 -0.138 0.000 0.633 235 G HN 1.973 nan 8.290 nan 0.000 0.525 236 G N -1.920 106.814 108.800 -0.111 0.000 2.374 236 G HA2 0.413 4.372 3.960 -0.000 0.000 0.067 236 G HA3 0.413 4.372 3.960 -0.000 0.000 0.067 236 G C -0.522 174.292 174.900 -0.143 0.000 1.023 236 G CA 0.548 45.588 45.100 -0.100 0.000 1.131 236 G HN 1.393 nan 8.290 nan 0.000 0.436 237 C N -0.040 119.181 119.300 -0.131 0.000 2.994 237 C HA 0.754 5.214 4.460 -0.000 0.000 0.304 237 C C 1.566 176.455 174.990 -0.169 0.000 1.273 237 C CA 0.313 59.238 59.018 -0.154 0.000 1.537 237 C CB 1.511 29.216 27.740 -0.059 0.000 2.001 237 C HN 1.240 nan 8.230 nan 0.000 0.471 238 S N -0.117 115.517 115.700 -0.110 0.000 2.511 238 S HA 0.018 4.488 4.470 -0.000 0.000 0.214 238 S C 0.337 174.835 174.600 -0.170 0.000 0.997 238 S CA 0.420 58.555 58.200 -0.108 0.000 0.908 238 S CB -0.365 62.849 63.200 0.022 0.000 0.803 238 S HN 0.725 nan 8.310 nan 0.000 0.504 239 N N 1.300 119.931 118.700 -0.115 0.000 2.968 239 N HA 0.253 4.992 4.740 -0.000 0.000 0.271 239 N C -0.082 175.350 175.510 -0.130 0.000 1.174 239 N CA -0.545 52.473 53.050 -0.054 0.000 1.096 239 N CB -0.559 37.943 38.487 0.026 0.000 1.403 239 N HN 0.298 nan 8.380 nan 0.000 0.522 240 Y N 0.525 120.847 120.300 0.037 0.000 2.224 240 Y HA -0.178 4.372 4.550 -0.000 0.000 0.289 240 Y C 2.339 178.241 175.900 0.004 0.000 1.146 240 Y CA 1.258 59.370 58.100 0.021 0.000 1.182 240 Y CB -0.121 38.352 38.460 0.022 0.000 0.983 240 Y HN 0.532 nan 8.280 nan 0.000 0.524 241 Q N -0.065 119.813 119.800 0.129 0.000 2.226 241 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 241 Q C 2.313 178.317 176.000 0.006 0.000 0.975 241 Q CA 1.247 57.087 55.803 0.061 0.000 0.866 241 Q CB -0.471 28.292 28.738 0.041 0.000 0.915 241 Q HN 0.566 nan 8.270 nan 0.000 0.440 242 G N 0.267 109.047 108.800 -0.033 0.000 2.559 242 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.216 242 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.216 242 G C 1.100 175.946 174.900 -0.091 0.000 1.126 242 G CA 0.178 45.216 45.100 -0.104 0.000 0.778 242 G HN 0.302 nan 8.290 nan 0.000 0.543 243 L N 1.207 122.414 121.223 -0.027 0.000 2.592 243 L HA 0.175 4.515 4.340 -0.000 0.000 0.227 243 L C 1.470 178.346 176.870 0.010 0.000 1.127 243 L CA 0.113 54.949 54.840 -0.006 0.000 0.884 243 L CB -0.167 41.912 42.059 0.034 0.000 1.065 243 L HN 0.187 nan 8.230 nan 0.000 0.457 244 T N -4.188 110.372 114.554 0.010 0.000 2.881 244 T HA 0.160 4.510 4.350 -0.000 0.000 0.278 244 T C 0.932 175.639 174.700 0.011 0.000 0.982 244 T CA -0.708 61.403 62.100 0.017 0.000 0.989 244 T CB 2.198 71.080 68.868 0.023 0.000 1.058 244 T HN -0.031 nan 8.240 nan 0.000 0.529 245 K N 0.164 120.573 120.400 0.015 0.000 2.002 245 K HA -0.159 4.160 4.320 -0.000 0.000 0.209 245 K C 1.440 178.051 176.600 0.019 0.000 1.048 245 K CA 1.793 58.091 56.287 0.017 0.000 0.930 245 K CB -0.342 32.167 32.500 0.017 0.000 0.714 245 K HN 0.588 nan 8.250 nan 0.000 0.438 246 D N 0.152 120.561 120.400 0.016 0.000 2.097 246 D HA -0.070 4.570 4.640 -0.000 0.000 0.197 246 D C -0.885 175.427 176.300 0.021 0.000 0.984 246 D CA 1.047 55.057 54.000 0.017 0.000 0.826 246 D CB -1.334 39.473 40.800 0.012 0.000 0.973 246 D HN 0.247 nan 8.370 nan 0.000 0.460 247 P HA -0.089 nan 4.420 nan 0.000 0.215 247 P C 1.674 178.996 177.300 0.037 0.000 1.153 247 P CA 0.830 63.937 63.100 0.011 0.000 0.853 247 P CB 0.001 31.688 31.700 -0.021 0.000 0.788 248 L N -1.319 119.919 121.223 0.025 0.000 2.131 248 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 248 L C 2.427 179.366 176.870 0.115 0.000 1.092 248 L CA 1.439 56.318 54.840 0.065 0.000 0.759 248 L CB -0.981 41.096 42.059 0.031 0.000 0.903 248 L HN -0.038 nan 8.230 nan 0.000 0.435 249 A N -0.004 122.857 122.820 0.069 0.000 1.929 249 A HA -0.211 4.108 4.320 -0.000 0.000 0.216 249 A C 2.058 179.675 177.584 0.055 0.000 1.176 249 A CA 1.798 53.868 52.037 0.055 0.000 0.628 249 A CB -0.567 18.453 19.000 0.033 0.000 0.816 249 A HN 0.439 nan 8.150 nan 0.000 0.444 250 N N -1.217 117.520 118.700 0.061 0.000 2.142 250 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 250 N C 1.563 177.121 175.510 0.079 0.000 1.023 250 N CA 1.841 54.923 53.050 0.054 0.000 0.852 250 N CB -0.533 37.980 38.487 0.044 0.000 0.998 250 N HN 0.516 nan 8.380 nan 0.000 0.424 251 Y N 0.448 120.734 120.300 -0.024 0.000 2.165 251 Y HA -0.141 4.409 4.550 -0.000 0.000 0.286 251 Y C 2.136 178.027 175.900 -0.015 0.000 1.155 251 Y CA 1.461 59.545 58.100 -0.027 0.000 1.164 251 Y CB -0.616 37.822 38.460 -0.037 0.000 0.978 251 Y HN 0.172 nan 8.280 nan 0.000 0.513 252 L N 0.613 121.862 121.223 0.044 0.000 2.017 252 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 252 L C 2.484 179.309 176.870 -0.076 0.000 1.073 252 L CA 2.201 57.016 54.840 -0.042 0.000 0.745 252 L CB -1.400 40.676 42.059 0.029 0.000 0.894 252 L HN 0.261 nan 8.230 nan 0.000 0.432 253 A N -0.380 122.418 122.820 -0.036 0.000 1.865 253 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 253 A C 2.285 179.835 177.584 -0.057 0.000 1.191 253 A CA 2.228 54.244 52.037 -0.035 0.000 0.623 253 A CB -1.038 17.953 19.000 -0.014 0.000 0.826 253 A HN 0.512 nan 8.150 nan 0.000 0.444 254 L N -0.540 120.640 121.223 -0.072 0.000 2.017 254 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 254 L C 2.917 179.718 176.870 -0.115 0.000 1.073 254 L CA 1.578 56.369 54.840 -0.083 0.000 0.745 254 L CB -0.566 41.447 42.059 -0.076 0.000 0.894 254 L HN 0.350 nan 8.230 nan 0.000 0.432 255 S N -0.224 115.352 115.700 -0.206 0.000 2.370 255 S HA -0.223 4.247 4.470 -0.000 0.000 0.226 255 S C 1.938 176.473 174.600 -0.108 0.000 1.033 255 S CA 1.457 59.532 58.200 -0.208 0.000 1.011 255 S CB -0.168 62.821 63.200 -0.352 0.000 0.852 255 S HN 0.348 nan 8.310 nan 0.000 0.457 256 K N 0.766 121.112 120.400 -0.091 0.000 2.148 256 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 256 K C 2.268 178.851 176.600 -0.027 0.000 1.050 256 K CA 1.203 57.457 56.287 -0.055 0.000 0.942 256 K CB -0.077 32.393 32.500 -0.050 0.000 0.724 256 K HN 0.429 nan 8.250 nan 0.000 0.446 257 E N 0.705 120.889 120.200 -0.027 0.000 2.072 257 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 257 E C 1.793 178.409 176.600 0.026 0.000 0.985 257 E CA 1.079 57.477 56.400 -0.004 0.000 0.801 257 E CB 0.143 29.832 29.700 -0.019 0.000 0.750 257 E HN -0.008 nan 8.360 nan 0.000 0.452 258 V N 0.423 120.345 119.914 0.012 0.000 2.295 258 V HA -0.339 3.781 4.120 -0.000 0.000 0.246 258 V C 2.490 178.653 176.094 0.115 0.000 1.049 258 V CA 1.759 64.094 62.300 0.058 0.000 1.024 258 V CB -0.489 31.352 31.823 0.031 0.000 0.648 258 V HN 0.564 nan 8.190 nan 0.000 0.447 259 c N -0.734 117.898 118.600 0.053 0.000 2.432 259 c HA -0.139 4.431 4.570 -0.000 0.000 0.280 259 c C 2.807 176.919 174.090 0.036 0.000 1.353 259 c CA 1.115 57.468 56.329 0.041 0.000 1.766 259 c CB -0.954 41.549 42.510 -0.013 0.000 1.924 259 c HN 0.663 nan 8.230 nan 0.000 0.509 260 Q N -0.144 119.681 119.800 0.040 0.000 2.096 260 Q HA -0.244 4.095 4.340 -0.000 0.000 0.204 260 Q C 2.012 178.049 176.000 0.062 0.000 0.982 260 Q CA 1.822 57.645 55.803 0.033 0.000 0.850 260 Q CB -0.320 28.440 28.738 0.036 0.000 0.901 260 Q HN 0.648 nan 8.270 nan 0.000 0.422 261 F N -0.016 119.916 119.950 -0.031 0.000 2.134 261 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 261 F C 1.928 177.737 175.800 0.015 0.000 1.097 261 F CA 1.087 59.066 58.000 -0.035 0.000 1.264 261 F CB -0.243 38.734 39.000 -0.037 0.000 1.001 261 F HN -0.085 nan 8.300 nan 0.000 0.479 262 V N 0.728 120.710 119.914 0.113 0.000 2.343 262 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 262 V C 2.099 178.149 176.094 -0.073 0.000 1.051 262 V CA 2.245 64.600 62.300 0.091 0.000 1.036 262 V CB -0.680 31.230 31.823 0.145 0.000 0.654 262 V HN 0.381 nan 8.190 nan 0.000 0.451 263 N N -0.404 118.246 118.700 -0.085 0.000 2.376 263 N HA -0.075 4.665 4.740 -0.000 0.000 0.177 263 N C 1.776 177.199 175.510 -0.144 0.000 1.024 263 N CA 0.891 53.868 53.050 -0.121 0.000 0.893 263 N CB 0.022 38.452 38.487 -0.095 0.000 0.980 263 N HN 0.599 nan 8.380 nan 0.000 0.439 264 E N -0.580 119.520 120.200 -0.166 0.000 2.250 264 E HA 0.070 4.420 4.350 -0.000 0.000 0.192 264 E C 1.140 177.566 176.600 -0.290 0.000 0.986 264 E CA 0.462 56.750 56.400 -0.187 0.000 0.849 264 E CB 0.389 29.999 29.700 -0.150 0.000 0.797 264 E HN 0.305 nan 8.360 nan 0.000 0.482 265 C N -1.067 117.953 119.300 -0.466 0.000 2.508 265 C HA 0.105 4.565 4.460 -0.000 0.000 0.407 265 C C 2.157 177.026 174.990 -0.203 0.000 1.494 265 C CA -0.521 58.136 59.018 -0.601 0.000 2.531 265 C CB -0.805 26.088 27.740 -1.412 0.000 2.480 265 C HN 0.427 nan 8.230 nan 0.000 0.614 266 Y N 2.973 123.053 120.300 -0.366 0.000 2.089 266 Y HA -0.101 4.449 4.550 -0.000 0.000 0.282 266 Y C 2.227 177.871 175.900 -0.427 0.000 1.139 266 Y CA 1.506 59.424 58.100 -0.302 0.000 1.123 266 Y CB -0.895 37.447 38.460 -0.198 0.000 0.980 266 Y HN 0.143 nan 8.280 nan 0.000 0.493 267 I N 0.840 121.185 120.570 -0.375 0.000 2.163 267 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 267 I C -0.346 175.601 176.117 -0.283 0.000 1.085 267 I CA 1.483 62.513 61.300 -0.450 0.000 1.347 267 I CB -2.770 35.007 38.000 -0.372 0.000 1.044 267 I HN 0.179 nan 8.210 nan 0.000 0.408 268 P HA -0.116 nan 4.420 nan 0.000 0.215 268 P C 1.184 178.463 177.300 -0.035 0.000 1.157 268 P CA 1.445 64.490 63.100 -0.091 0.000 0.868 268 P CB 0.020 31.689 31.700 -0.052 0.000 0.788 269 D N -0.810 119.603 120.400 0.021 0.000 2.104 269 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 269 D C 1.883 178.201 176.300 0.030 0.000 0.994 269 D CA 0.907 54.983 54.000 0.127 0.000 0.830 269 D CB -1.022 39.983 40.800 0.341 0.000 0.959 269 D HN 0.002 nan 8.370 nan 0.000 0.452 270 L N 0.754 121.828 121.223 -0.250 0.000 1.990 270 L HA -0.155 4.185 4.340 -0.000 0.000 0.213 270 L C 2.177 178.935 176.870 -0.187 0.000 1.072 270 L CA 1.551 56.184 54.840 -0.344 0.000 0.755 270 L CB -0.749 40.946 42.059 -0.606 0.000 0.889 270 L HN 0.051 nan 8.230 nan 0.000 0.432 271 L N -0.959 120.159 121.223 -0.174 0.000 2.083 271 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 271 L C 2.613 179.449 176.870 -0.056 0.000 1.083 271 L CA 1.093 55.856 54.840 -0.128 0.000 0.752 271 L CB -0.862 41.118 42.059 -0.131 0.000 0.899 271 L HN 0.404 nan 8.230 nan 0.000 0.433 272 A N -0.355 122.469 122.820 0.007 0.000 1.873 272 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 272 A C 2.333 180.048 177.584 0.219 0.000 1.186 272 A CA 1.524 53.627 52.037 0.111 0.000 0.616 272 A CB -0.771 18.326 19.000 0.163 0.000 0.823 272 A HN 0.157 nan 8.150 nan 0.000 0.442 273 V N 0.054 120.060 119.914 0.154 0.000 2.287 273 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 273 V C 3.080 179.233 176.094 0.099 0.000 1.053 273 V CA 2.047 64.436 62.300 0.148 0.000 1.027 273 V CB -1.262 30.519 31.823 -0.069 0.000 0.646 273 V HN 0.617 nan 8.190 nan 0.000 0.447 274 A N 0.366 123.152 122.820 -0.058 0.000 1.978 274 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 274 A C 2.386 179.980 177.584 0.016 0.000 1.170 274 A CA 2.037 54.035 52.037 -0.065 0.000 0.636 274 A CB -1.158 17.774 19.000 -0.113 0.000 0.810 274 A HN 0.564 nan 8.150 nan 0.000 0.448 275 G N -1.616 107.171 108.800 -0.023 0.000 2.408 275 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.217 275 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.217 275 G C 1.251 176.041 174.900 -0.185 0.000 1.150 275 G CA 0.992 46.007 45.100 -0.141 0.000 0.776 275 G HN 0.460 nan 8.290 nan 0.000 0.542 276 F N -1.052 118.920 119.950 0.036 0.000 2.512 276 F HA 0.265 4.792 4.527 -0.000 0.000 0.296 276 F C 0.931 176.729 175.800 -0.004 0.000 1.110 276 F CA 0.219 58.210 58.000 -0.016 0.000 1.446 276 F CB 0.164 39.113 39.000 -0.084 0.000 1.092 276 F HN 0.076 nan 8.300 nan 0.000 0.554 277 Y N -0.300 120.189 120.300 0.314 0.000 2.722 277 Y HA 0.237 4.787 4.550 -0.000 0.000 0.314 277 Y C 1.379 177.488 175.900 0.347 0.000 1.008 277 Y CA -0.811 57.522 58.100 0.389 0.000 1.294 277 Y CB -0.402 38.177 38.460 0.198 0.000 1.231 277 Y HN -0.119 nan 8.280 nan 0.000 0.558 278 K N 0.515 121.111 120.400 0.327 0.000 2.218 278 K HA -0.206 4.114 4.320 -0.000 0.000 0.205 278 K C 1.441 178.191 176.600 0.249 0.000 1.046 278 K CA 1.761 58.176 56.287 0.213 0.000 0.933 278 K CB -0.021 32.542 32.500 0.106 0.000 0.728 278 K HN 0.591 nan 8.250 nan 0.000 0.454 279 D N -0.327 120.268 120.400 0.325 0.000 2.218 279 D HA -0.196 4.444 4.640 -0.000 0.000 0.204 279 D C 1.234 177.640 176.300 0.178 0.000 0.976 279 D CA 0.787 54.926 54.000 0.232 0.000 0.853 279 D CB -0.586 40.355 40.800 0.235 0.000 0.939 279 D HN 0.273 nan 8.370 nan 0.000 0.481 280 W N 1.629 123.091 121.300 0.271 0.000 2.961 280 W HA 0.282 4.943 4.660 0.001 0.000 0.240 280 W C 2.347 178.970 176.519 0.174 0.000 1.305 280 W CA 0.674 58.169 57.345 0.250 0.000 1.465 280 W CB -0.133 29.535 29.460 0.346 0.000 1.135 280 W HN 0.102 nan 8.180 nan 0.000 0.688 281 G N -0.512 108.446 108.800 0.263 0.000 2.813 281 G HA2 0.058 4.018 3.960 -0.000 0.000 0.209 281 G HA3 0.058 4.018 3.960 -0.000 0.000 0.209 281 G C 1.476 176.452 174.900 0.126 0.000 1.150 281 G CA 0.688 45.891 45.100 0.171 0.000 0.785 281 G HN 0.331 nan 8.290 nan 0.000 0.535 282 G N -0.122 108.729 108.800 0.085 0.000 3.324 282 G HA2 0.426 4.386 3.960 -0.000 0.000 0.251 282 G HA3 0.426 4.386 3.960 -0.000 0.000 0.251 282 G C 0.101 174.996 174.900 -0.008 0.000 1.072 282 G CA -0.305 44.818 45.100 0.039 0.000 0.787 282 G HN 0.316 nan 8.290 nan 0.000 0.537 283 I N 0.054 120.610 120.570 -0.024 0.000 2.433 283 I HA 0.539 4.709 4.170 -0.000 0.000 0.292 283 I C 0.993 177.165 176.117 0.091 0.000 1.001 283 I CA -0.319 60.925 61.300 -0.092 0.000 1.119 283 I CB 2.093 39.791 38.000 -0.504 0.000 1.289 283 I HN 0.134 nan 8.210 nan 0.000 0.438 284 G N 3.798 112.662 108.800 0.107 0.000 2.132 284 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.228 284 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.228 284 G C 0.311 175.345 174.900 0.224 0.000 1.000 284 G CA -0.197 45.025 45.100 0.203 0.000 0.693 284 G HN 1.033 nan 8.290 nan 0.000 0.515 285 G N -0.436 108.475 108.800 0.185 0.000 2.476 285 G HA2 0.789 4.749 3.960 -0.000 0.000 0.269 285 G HA3 0.789 4.749 3.960 -0.000 0.000 0.269 285 G C 0.366 175.372 174.900 0.177 0.000 1.195 285 G CA 0.890 46.120 45.100 0.217 0.000 0.843 285 G HN 1.395 nan 8.290 nan 0.000 0.545 286 T N -2.418 112.247 114.554 0.185 0.000 2.773 286 T HA 0.635 4.985 4.350 -0.000 0.000 0.278 286 T C 0.741 175.418 174.700 -0.037 0.000 1.011 286 T CA -0.218 61.916 62.100 0.056 0.000 1.014 286 T CB 1.818 70.708 68.868 0.037 0.000 1.293 286 T HN 0.254 nan 8.240 nan 0.000 0.554 287 S N 0.070 115.666 115.700 -0.172 0.000 2.554 287 S HA 0.300 4.770 4.470 -0.000 0.000 0.227 287 S C 0.148 174.576 174.600 -0.286 0.000 1.050 287 S CA -0.390 57.698 58.200 -0.186 0.000 0.927 287 S CB 0.037 63.166 63.200 -0.119 0.000 0.859 287 S HN 0.730 nan 8.310 nan 0.000 0.494 288 N N 1.018 119.466 118.700 -0.420 0.000 2.361 288 N HA 0.526 5.266 4.740 -0.000 0.000 0.302 288 N C -1.564 173.578 175.510 -0.613 0.000 1.074 288 N CA -0.202 52.641 53.050 -0.346 0.000 0.850 288 N CB 1.148 39.548 38.487 -0.144 0.000 1.228 288 N HN 0.142 nan 8.380 nan 0.000 0.491 289 Y N 0.257 120.530 120.300 -0.046 0.000 2.492 289 Y HA 0.587 5.137 4.550 -0.000 0.000 0.346 289 Y C -0.522 175.267 175.900 -0.185 0.000 0.997 289 Y CA -1.078 56.983 58.100 -0.066 0.000 1.025 289 Y CB 2.040 40.513 38.460 0.022 0.000 1.263 289 Y HN 0.358 nan 8.280 nan 0.000 0.454 290 L N 2.355 123.497 121.223 -0.135 0.000 2.455 290 L HA 1.013 5.353 4.340 -0.000 0.000 0.264 290 L C -1.478 175.193 176.870 -0.330 0.000 0.968 290 L CA -0.551 54.079 54.840 -0.350 0.000 0.827 290 L CB 1.955 43.589 42.059 -0.709 0.000 1.317 290 L HN 0.712 nan 8.230 nan 0.000 0.407 291 A N 3.194 125.852 122.820 -0.269 0.000 2.515 291 A HA 0.677 4.997 4.320 -0.000 0.000 0.298 291 A C -0.702 176.831 177.584 -0.086 0.000 1.059 291 A CA -0.422 51.481 52.037 -0.224 0.000 0.698 291 A CB 0.819 19.785 19.000 -0.057 0.000 1.289 291 A HN 0.620 nan 8.150 nan 0.000 0.404 292 F N 1.509 121.456 119.950 -0.005 0.000 2.789 292 F HA 0.408 4.935 4.527 -0.000 0.000 0.300 292 F C 1.670 177.550 175.800 0.133 0.000 1.132 292 F CA 0.261 58.291 58.000 0.050 0.000 1.404 292 F CB -0.600 38.410 39.000 0.017 0.000 1.114 292 F HN 1.178 nan 8.300 nan 0.000 0.584 293 G N 0.946 109.892 108.800 0.242 0.000 2.755 293 G HA2 -0.011 3.948 3.960 -0.000 0.000 0.686 293 G HA3 -0.011 3.948 3.960 -0.000 0.000 0.686 293 G C -0.889 174.098 174.900 0.145 0.000 1.427 293 G CA -0.589 44.606 45.100 0.158 0.000 0.873 293 G HN 0.265 nan 8.290 nan 0.000 0.580 294 E N -0.873 119.323 120.200 -0.007 0.000 2.446 294 E HA 0.762 5.112 4.350 -0.000 0.000 0.276 294 E C 0.000 176.341 176.600 -0.432 0.000 0.969 294 E CA -0.754 55.427 56.400 -0.365 0.000 0.800 294 E CB 0.608 29.875 29.700 -0.721 0.000 1.341 294 E HN 1.527 nan 8.360 nan 0.000 0.460 295 F N -0.795 118.968 119.950 -0.311 0.000 2.890 295 F HA -0.085 4.441 4.527 -0.000 0.000 0.333 295 F C 0.009 175.635 175.800 -0.289 0.000 1.012 295 F CA 0.522 58.258 58.000 -0.440 0.000 1.090 295 F CB -2.004 36.594 39.000 -0.671 0.000 1.281 295 F HN 0.424 nan 8.300 nan 0.000 0.786 296 A N 0.308 123.016 122.820 -0.188 0.000 2.340 296 A HA 0.642 4.962 4.320 -0.000 0.000 0.268 296 A C 1.311 178.851 177.584 -0.073 0.000 1.100 296 A CA 0.177 52.117 52.037 -0.162 0.000 0.803 296 A CB 0.520 19.354 19.000 -0.277 0.000 1.043 296 A HN 0.749 nan 8.150 nan 0.000 0.488 297 T N -1.709 112.829 114.554 -0.027 0.000 3.100 297 T HA 0.135 4.484 4.350 -0.000 0.000 0.253 297 T C -0.002 174.696 174.700 -0.004 0.000 1.118 297 T CA 0.842 62.943 62.100 0.001 0.000 1.058 297 T CB -0.021 68.868 68.868 0.035 0.000 0.953 297 T HN 0.560 nan 8.240 nan 0.000 0.515 298 D N 0.683 121.074 120.400 -0.015 0.000 2.386 298 D HA 0.238 4.878 4.640 -0.000 0.000 0.247 298 D C -1.167 175.133 176.300 -0.001 0.000 1.336 298 D CA -0.364 53.633 54.000 -0.005 0.000 0.976 298 D CB 1.347 42.149 40.800 0.002 0.000 1.257 298 D HN -0.107 nan 8.370 nan 0.000 0.570 299 D N 1.421 121.823 120.400 0.004 0.000 2.525 299 D HA 0.014 4.654 4.640 -0.000 0.000 0.229 299 D C 1.507 177.803 176.300 -0.006 0.000 1.202 299 D CA 0.155 54.167 54.000 0.021 0.000 0.828 299 D CB 0.582 41.391 40.800 0.016 0.000 1.008 299 D HN 0.354 nan 8.370 nan 0.000 0.493 300 S N -0.802 114.895 115.700 -0.004 0.000 2.481 300 S HA -0.003 4.467 4.470 -0.000 0.000 0.231 300 S C 0.960 175.549 174.600 -0.019 0.000 0.996 300 S CA -0.059 58.134 58.200 -0.012 0.000 0.942 300 S CB 0.041 63.239 63.200 -0.002 0.000 0.768 300 S HN 0.168 nan 8.310 nan 0.000 0.520 301 S N -0.816 114.875 115.700 -0.016 0.000 2.565 301 S HA 0.547 5.017 4.470 -0.000 0.000 0.269 301 S C -3.007 171.576 174.600 -0.030 0.000 1.153 301 S CA -1.182 57.001 58.200 -0.028 0.000 0.835 301 S CB 1.247 64.440 63.200 -0.013 0.000 1.122 301 S HN -0.072 nan 8.310 nan 0.000 0.462 302 P HA -0.076 nan 4.420 nan 0.000 0.216 302 P C 0.821 178.107 177.300 -0.023 0.000 1.150 302 P CA 1.528 64.564 63.100 -0.106 0.000 0.837 302 P CB -0.057 31.536 31.700 -0.179 0.000 0.786 303 E N -0.432 119.766 120.200 -0.005 0.000 2.106 303 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 303 E C 1.919 178.539 176.600 0.033 0.000 0.984 303 E CA 0.943 57.356 56.400 0.021 0.000 0.806 303 E CB -0.570 29.143 29.700 0.022 0.000 0.750 303 E HN 0.146 nan 8.360 nan 0.000 0.458 304 K N 0.023 120.441 120.400 0.030 0.000 2.103 304 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 304 K C 2.145 178.765 176.600 0.033 0.000 1.052 304 K CA 1.355 57.658 56.287 0.027 0.000 0.945 304 K CB -0.478 32.032 32.500 0.018 0.000 0.722 304 K HN 0.318 nan 8.250 nan 0.000 0.443 305 H N 1.102 120.146 119.070 -0.044 0.000 2.290 305 H HA -0.032 4.524 4.556 -0.000 0.000 0.298 305 H C 2.050 177.366 175.328 -0.020 0.000 1.087 305 H CA 1.904 57.922 56.048 -0.051 0.000 1.291 305 H CB -0.163 29.543 29.762 -0.093 0.000 1.369 305 H HN 0.003 nan 8.280 nan 0.000 0.492 306 L N -0.291 121.008 121.223 0.128 0.000 2.079 306 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 306 L C 2.758 179.647 176.870 0.031 0.000 1.081 306 L CA 1.056 55.954 54.840 0.098 0.000 0.752 306 L CB -0.502 41.616 42.059 0.098 0.000 0.896 306 L HN 0.484 nan 8.230 nan 0.000 0.433 307 A N -0.777 122.054 122.820 0.018 0.000 1.975 307 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 307 A C 2.107 179.691 177.584 0.000 0.000 1.170 307 A CA 1.633 53.679 52.037 0.016 0.000 0.656 307 A CB -0.375 18.638 19.000 0.021 0.000 0.821 307 A HN 0.458 nan 8.150 nan 0.000 0.449 308 T N -3.760 110.775 114.554 -0.031 0.000 3.091 308 T HA 0.271 4.621 4.350 -0.000 0.000 0.277 308 T C 0.318 174.986 174.700 -0.053 0.000 0.996 308 T CA 0.271 62.356 62.100 -0.024 0.000 0.897 308 T CB -0.213 68.645 68.868 -0.016 0.000 1.109 308 T HN 0.043 nan 8.240 nan 0.000 0.534 309 S N 2.544 118.167 115.700 -0.128 0.000 2.544 309 S HA 0.079 4.549 4.470 -0.000 0.000 0.290 309 S C 1.286 175.932 174.600 0.077 0.000 1.276 309 S CA -0.290 57.834 58.200 -0.127 0.000 1.075 309 S CB 0.881 63.946 63.200 -0.225 0.000 0.849 309 S HN 0.519 nan 8.310 nan 0.000 0.494 310 Q N 1.382 121.295 119.800 0.188 0.000 2.172 310 Q HA -0.008 4.332 4.340 -0.000 0.000 0.200 310 Q C -0.378 175.969 176.000 0.579 0.000 0.964 310 Q CA 0.875 56.888 55.803 0.349 0.000 0.855 310 Q CB 0.037 29.029 28.738 0.423 0.000 0.918 310 Q HN 0.585 nan 8.270 nan 0.000 0.444 311 F N 2.507 122.621 119.950 0.274 0.000 2.368 311 F HA 0.262 4.789 4.527 0.000 0.000 0.362 311 F C -1.897 173.935 175.800 0.054 0.000 1.137 311 F CA -3.746 54.380 58.000 0.209 0.000 1.161 311 F CB 0.201 39.423 39.000 0.370 0.000 1.265 311 F HN -0.043 nan 8.300 nan 0.000 0.530 312 P HA 0.096 nan 4.420 nan 0.000 0.272 312 P C -0.167 177.158 177.300 0.043 0.000 1.230 312 P CA -0.164 62.970 63.100 0.056 0.000 0.788 312 P CB 1.064 32.769 31.700 0.009 0.000 0.949 313 S N 0.054 115.785 115.700 0.052 0.000 2.669 313 S HA 0.835 5.305 4.470 -0.000 0.000 0.270 313 S C 0.361 174.985 174.600 0.041 0.000 1.225 313 S CA 0.068 58.312 58.200 0.074 0.000 0.991 313 S CB 0.718 63.995 63.200 0.129 0.000 0.987 313 S HN 0.916 nan 8.310 nan 0.000 0.552 314 G N -1.030 107.788 108.800 0.030 0.000 2.341 314 G HA2 0.431 4.390 3.960 -0.000 0.000 0.293 314 G HA3 0.431 4.390 3.960 -0.000 0.000 0.293 314 G C -1.970 172.908 174.900 -0.036 0.000 1.298 314 G CA -0.281 44.828 45.100 0.014 0.000 0.868 314 G HN 1.383 nan 8.290 nan 0.000 0.540 315 V N 0.510 120.410 119.914 -0.024 0.000 2.569 315 V HA 0.585 4.705 4.120 -0.000 0.000 0.301 315 V C -0.307 175.794 176.094 0.013 0.000 1.044 315 V CA -0.470 61.790 62.300 -0.067 0.000 0.874 315 V CB 1.501 33.250 31.823 -0.122 0.000 1.002 315 V HN 0.702 nan 8.190 nan 0.000 0.424 316 I N 3.508 124.108 120.570 0.051 0.000 2.404 316 I HA 0.602 4.772 4.170 -0.000 0.000 0.293 316 I C -0.010 176.157 176.117 0.084 0.000 0.992 316 I CA -0.086 61.271 61.300 0.096 0.000 1.149 316 I CB 2.277 40.374 38.000 0.162 0.000 1.315 316 I HN 0.562 nan 8.210 nan 0.000 0.446 317 T N 3.435 118.023 114.554 0.056 0.000 2.841 317 T HA 0.462 4.812 4.350 -0.000 0.000 0.283 317 T C 0.578 175.283 174.700 0.008 0.000 1.000 317 T CA -0.265 61.854 62.100 0.031 0.000 0.977 317 T CB 1.679 70.578 68.868 0.051 0.000 0.979 317 T HN 1.000 nan 8.240 nan 0.000 0.446 318 G N 2.892 111.679 108.800 -0.022 0.000 2.305 318 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.287 318 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.287 318 G C 0.559 175.409 174.900 -0.082 0.000 1.036 318 G CA 0.540 45.611 45.100 -0.049 0.000 0.887 318 G HN 0.920 nan 8.290 nan 0.000 0.505 319 R N -1.819 118.628 120.500 -0.088 0.000 3.946 319 R HA -0.232 4.108 4.340 -0.000 0.000 0.329 319 R C 0.280 176.517 176.300 -0.105 0.000 1.209 319 R CA 1.323 57.315 56.100 -0.179 0.000 0.909 319 R CB -1.459 28.520 30.300 -0.534 0.000 1.355 319 R HN 0.558 nan 8.270 nan 0.000 0.539 320 D N 0.971 121.348 120.400 -0.038 0.000 2.422 320 D HA 0.129 4.769 4.640 -0.000 0.000 0.227 320 D C 1.063 177.367 176.300 0.006 0.000 1.190 320 D CA -0.155 53.837 54.000 -0.013 0.000 0.905 320 D CB 0.452 41.252 40.800 -0.001 0.000 1.034 320 D HN 0.245 nan 8.370 nan 0.000 0.507 321 L N 2.506 123.736 121.223 0.011 0.000 2.552 321 L HA 0.163 4.503 4.340 -0.000 0.000 0.227 321 L C 2.234 179.123 176.870 0.032 0.000 1.146 321 L CA 0.404 55.264 54.840 0.034 0.000 0.858 321 L CB 0.080 42.189 42.059 0.084 0.000 0.969 321 L HN 0.427 nan 8.230 nan 0.000 0.451 322 G N 0.046 108.860 108.800 0.023 0.000 2.744 322 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.211 322 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.211 322 G C 0.785 175.695 174.900 0.017 0.000 1.143 322 G CA 0.025 45.135 45.100 0.017 0.000 0.788 322 G HN 0.222 nan 8.290 nan 0.000 0.534 323 K N 0.771 121.184 120.400 0.022 0.000 2.814 323 K HA 0.396 4.716 4.320 -0.000 0.000 0.205 323 K C -1.143 175.477 176.600 0.034 0.000 1.093 323 K CA -0.427 55.876 56.287 0.027 0.000 1.035 323 K CB 1.394 33.911 32.500 0.028 0.000 1.220 323 K HN -0.095 nan 8.250 nan 0.000 0.576 324 V N 3.423 123.355 119.914 0.031 0.000 2.408 324 V HA 0.165 4.284 4.120 -0.000 0.000 0.267 324 V C 0.199 176.319 176.094 0.043 0.000 1.047 324 V CA -0.506 61.815 62.300 0.034 0.000 0.937 324 V CB 0.848 32.685 31.823 0.024 0.000 0.999 324 V HN 0.617 nan 8.190 nan 0.000 0.472 325 D N 3.174 123.608 120.400 0.056 0.000 2.312 325 D HA 0.245 4.885 4.640 -0.000 0.000 0.248 325 D C 0.039 176.387 176.300 0.080 0.000 1.086 325 D CA -0.359 53.687 54.000 0.077 0.000 0.948 325 D CB 0.820 41.686 40.800 0.109 0.000 1.162 325 D HN 0.431 nan 8.370 nan 0.000 0.446 326 N N -0.274 118.482 118.700 0.093 0.000 2.482 326 N HA 0.084 4.824 4.740 -0.000 0.000 0.260 326 N C -0.376 175.225 175.510 0.152 0.000 1.236 326 N CA -0.288 52.823 53.050 0.102 0.000 0.938 326 N CB 0.736 39.278 38.487 0.092 0.000 1.128 326 N HN 0.080 nan 8.380 nan 0.000 0.448 327 V N 1.447 121.455 119.914 0.157 0.000 2.479 327 V HA -0.036 4.084 4.120 -0.000 0.000 0.281 327 V C 0.566 176.827 176.094 0.277 0.000 1.031 327 V CA -0.060 62.377 62.300 0.229 0.000 1.038 327 V CB 0.364 32.329 31.823 0.236 0.000 0.981 327 V HN 0.510 nan 8.190 nan 0.000 0.478 328 D N 4.717 125.365 120.400 0.413 0.000 2.428 328 D HA 0.240 4.879 4.640 -0.000 0.000 0.221 328 D C 0.961 177.493 176.300 0.386 0.000 1.123 328 D CA -0.176 54.014 54.000 0.317 0.000 0.869 328 D CB 1.242 42.173 40.800 0.218 0.000 1.032 328 D HN 0.458 nan 8.370 nan 0.000 0.506 329 L N 2.530 123.949 121.223 0.326 0.000 2.265 329 L HA -0.026 4.314 4.340 -0.000 0.000 0.215 329 L C 2.243 179.411 176.870 0.496 0.000 1.117 329 L CA 0.943 56.036 54.840 0.421 0.000 0.782 329 L CB -0.011 42.247 42.059 0.330 0.000 0.914 329 L HN 0.421 nan 8.230 nan 0.000 0.441 330 G N -0.747 108.237 108.800 0.307 0.000 2.650 330 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.214 330 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.214 330 G C 1.537 176.556 174.900 0.199 0.000 1.136 330 G CA 0.612 45.821 45.100 0.183 0.000 0.789 330 G HN 0.432 nan 8.290 nan 0.000 0.536 331 A N -0.016 122.903 122.820 0.164 0.000 2.238 331 A HA 0.464 4.784 4.320 -0.000 0.000 0.210 331 A C 0.913 178.591 177.584 0.157 0.000 1.179 331 A CA -0.318 51.723 52.037 0.007 0.000 0.827 331 A CB -0.029 18.706 19.000 -0.441 0.000 0.856 331 A HN 0.299 nan 8.150 nan 0.000 0.488 332 I N 1.106 121.882 120.570 0.343 0.000 2.556 332 I HA 0.316 4.486 4.170 -0.000 0.000 0.284 332 I C -0.050 176.169 176.117 0.169 0.000 1.114 332 I CA -0.056 61.451 61.300 0.344 0.000 1.418 332 I CB 0.270 38.514 38.000 0.408 0.000 1.394 332 I HN 0.503 nan 8.210 nan 0.000 0.552 333 Y N 3.101 123.399 120.300 -0.003 0.000 2.655 333 Y HA 0.724 5.274 4.550 -0.000 0.000 0.336 333 Y C -1.322 174.473 175.900 -0.175 0.000 1.154 333 Y CA -1.382 56.645 58.100 -0.122 0.000 1.055 333 Y CB 1.152 39.585 38.460 -0.045 0.000 1.295 333 Y HN 0.435 nan 8.280 nan 0.000 0.465 334 E N 1.291 121.470 120.200 -0.035 0.000 2.248 334 E HA 0.325 4.675 4.350 -0.000 0.000 0.267 334 E C -1.651 174.968 176.600 0.030 0.000 0.877 334 E CA -1.067 55.252 56.400 -0.135 0.000 0.759 334 E CB 2.099 31.677 29.700 -0.203 0.000 1.182 334 E HN 0.521 nan 8.360 nan 0.000 0.418 335 D N 1.237 121.648 120.400 0.018 0.000 2.268 335 D HA 0.205 4.845 4.640 -0.000 0.000 0.249 335 D C 0.624 176.934 176.300 0.017 0.000 1.008 335 D CA -0.348 53.689 54.000 0.062 0.000 0.939 335 D CB 2.169 43.032 40.800 0.105 0.000 1.170 335 D HN 0.292 nan 8.370 nan 0.000 0.468 336 V N -1.302 118.633 119.914 0.035 0.000 3.398 336 V HA 0.152 4.272 4.120 -0.000 0.000 0.298 336 V C 1.761 177.882 176.094 0.044 0.000 1.496 336 V CA -0.176 62.169 62.300 0.076 0.000 1.044 336 V CB 0.103 31.995 31.823 0.115 0.000 0.880 336 V HN 0.444 nan 8.190 nan 0.000 0.443 337 K N 0.974 121.361 120.400 -0.021 0.000 2.077 337 K HA -0.215 4.105 4.320 -0.000 0.000 0.213 337 K C 1.302 177.622 176.600 -0.467 0.000 1.051 337 K CA 2.653 58.816 56.287 -0.206 0.000 0.929 337 K CB -0.323 32.024 32.500 -0.255 0.000 0.715 337 K HN 0.630 nan 8.250 nan 0.000 0.451 338 Y N 0.535 120.711 120.300 -0.207 0.000 2.583 338 Y HA 0.242 4.792 4.550 -0.000 0.000 0.294 338 Y C 0.064 175.656 175.900 -0.514 0.000 1.170 338 Y CA -0.571 57.310 58.100 -0.364 0.000 1.265 338 Y CB 0.734 39.040 38.460 -0.258 0.000 1.119 338 Y HN -0.084 nan 8.280 nan 0.000 0.522 339 S N -1.370 114.216 115.700 -0.190 0.000 2.648 339 S HA 0.229 4.699 4.470 -0.000 0.000 0.305 339 S C -0.567 173.866 174.600 -0.277 0.000 1.094 339 S CA -0.822 57.221 58.200 -0.261 0.000 0.983 339 S CB 0.951 64.211 63.200 0.100 0.000 1.101 339 S HN 0.284 nan 8.310 nan 0.000 0.514 340 W N 2.595 123.568 121.300 -0.545 0.000 1.992 340 W HA 0.317 4.977 4.660 0.000 0.000 0.449 340 W C -1.006 174.891 176.519 -1.036 0.000 0.617 340 W CA -0.507 56.285 57.345 -0.922 0.000 2.341 340 W CB -1.364 27.119 29.460 -1.627 0.000 1.156 340 W HN 0.538 nan 8.180 nan 0.000 0.538 341 Y N 0.087 120.373 120.300 -0.024 0.000 2.633 341 Y HA 0.578 5.128 4.550 -0.000 0.000 0.339 341 Y C 0.516 176.387 175.900 -0.048 0.000 1.045 341 Y CA -2.050 56.046 58.100 -0.006 0.000 1.098 341 Y CB 0.231 38.709 38.460 0.030 0.000 1.296 341 Y HN -0.039 nan 8.280 nan 0.000 0.494 342 A N 2.615 125.514 122.820 0.132 0.000 2.548 342 A HA 0.286 4.606 4.320 -0.000 0.000 0.247 342 A C -2.495 175.124 177.584 0.059 0.000 1.067 342 A CA -0.956 51.111 52.037 0.049 0.000 0.757 342 A CB -0.950 18.081 19.000 0.051 0.000 0.996 342 A HN 0.407 nan 8.150 nan 0.000 0.504 343 P HA 0.336 nan 4.420 nan 0.000 0.266 343 P C 1.043 178.357 177.300 0.024 0.000 1.195 343 P CA 1.469 64.596 63.100 0.045 0.000 0.768 343 P CB 0.791 32.517 31.700 0.043 0.000 0.838 344 G N 1.686 110.495 108.800 0.016 0.000 2.229 344 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.189 344 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.189 344 G C 0.863 175.766 174.900 0.005 0.000 1.000 344 G CA -0.079 45.024 45.100 0.005 0.000 0.663 344 G HN 0.803 nan 8.290 nan 0.000 0.493 345 G N 0.321 109.130 108.800 0.014 0.000 3.448 345 G HA2 0.409 4.369 3.960 -0.000 0.000 0.261 345 G HA3 0.409 4.369 3.960 -0.000 0.000 0.261 345 G C 0.056 174.956 174.900 0.000 0.000 1.173 345 G CA 0.310 45.413 45.100 0.005 0.000 0.835 345 G HN 0.413 nan 8.290 nan 0.000 0.534 346 D N 0.165 120.568 120.400 0.005 0.000 2.357 346 D HA 0.359 4.999 4.640 -0.000 0.000 0.242 346 D C 1.372 177.674 176.300 0.005 0.000 1.153 346 D CA 1.040 55.051 54.000 0.018 0.000 0.918 346 D CB 1.311 42.121 40.800 0.016 0.000 1.181 346 D HN 0.218 nan 8.370 nan 0.000 0.435 347 G N 0.836 109.666 108.800 0.050 0.000 2.179 347 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 347 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 347 G C 0.053 174.937 174.900 -0.026 0.000 1.010 347 G CA 0.092 45.145 45.100 -0.078 0.000 0.736 347 G HN 0.311 nan 8.290 nan 0.000 0.513 348 K N 0.960 121.386 120.400 0.044 0.000 2.312 348 K HA 0.200 4.520 4.320 -0.000 0.000 0.287 348 K C 0.549 177.162 176.600 0.021 0.000 1.062 348 K CA -0.620 55.677 56.287 0.015 0.000 0.934 348 K CB 0.623 33.107 32.500 -0.027 0.000 1.027 348 K HN 0.508 nan 8.250 nan 0.000 0.478 349 H N 4.737 123.775 119.070 -0.054 0.000 2.928 349 H HA 0.011 4.567 4.556 -0.000 0.000 0.338 349 H C -1.632 173.511 175.328 -0.308 0.000 1.047 349 H CA -1.150 54.804 56.048 -0.157 0.000 1.435 349 H CB 1.157 30.853 29.762 -0.109 0.000 1.428 349 H HN 0.219 nan 8.280 nan 0.000 0.590 350 P HA -0.162 nan 4.420 nan 0.000 0.221 350 P C 0.803 177.810 177.300 -0.488 0.000 1.145 350 P CA 1.103 63.641 63.100 -0.937 0.000 0.795 350 P CB -0.093 30.456 31.700 -1.918 0.000 0.775 351 Y N 0.123 120.302 120.300 -0.201 0.000 2.352 351 Y HA -0.113 4.437 4.550 -0.000 0.000 0.292 351 Y C 1.353 177.266 175.900 0.021 0.000 1.136 351 Y CA 0.928 59.066 58.100 0.063 0.000 1.227 351 Y CB -0.760 37.818 38.460 0.198 0.000 0.991 351 Y HN 0.054 nan 8.280 nan 0.000 0.545 352 D N -1.160 119.329 120.400 0.148 0.000 2.462 352 D HA 0.152 4.792 4.640 -0.000 0.000 0.221 352 D C 1.004 177.310 176.300 0.010 0.000 1.173 352 D CA 0.125 54.168 54.000 0.071 0.000 0.831 352 D CB -0.173 40.664 40.800 0.062 0.000 1.001 352 D HN 0.126 nan 8.370 nan 0.000 0.499 353 G N 0.607 109.386 108.800 -0.036 0.000 2.368 353 G HA2 0.246 4.206 3.960 -0.000 0.000 0.233 353 G HA3 0.246 4.206 3.960 -0.000 0.000 0.233 353 G C 0.019 174.902 174.900 -0.027 0.000 1.267 353 G CA 0.126 45.187 45.100 -0.065 0.000 0.873 353 G HN 0.053 nan 8.290 nan 0.000 0.539 354 V N 1.591 121.477 119.914 -0.048 0.000 2.638 354 V HA 0.544 4.663 4.120 -0.000 0.000 0.306 354 V C -0.083 175.965 176.094 -0.076 0.000 1.052 354 V CA -0.629 61.653 62.300 -0.030 0.000 0.885 354 V CB 2.490 34.303 31.823 -0.016 0.000 0.999 354 V HN 0.841 nan 8.190 nan 0.000 0.424 355 T N 2.698 117.242 114.554 -0.017 0.000 3.064 355 T HA 0.298 4.648 4.350 -0.000 0.000 0.367 355 T C -0.881 173.905 174.700 0.143 0.000 1.202 355 T CA -0.295 61.800 62.100 -0.010 0.000 1.133 355 T CB 0.337 69.256 68.868 0.085 0.000 1.074 355 T HN 0.640 nan 8.240 nan 0.000 0.519 356 D N 4.411 124.930 120.400 0.197 0.000 2.434 356 D HA 0.290 4.930 4.640 -0.000 0.000 0.275 356 D C -2.440 174.053 176.300 0.321 0.000 1.172 356 D CA -2.154 51.974 54.000 0.212 0.000 0.916 356 D CB 1.382 42.260 40.800 0.130 0.000 1.041 356 D HN 0.152 nan 8.370 nan 0.000 0.501 357 P HA 0.157 nan 4.420 nan 0.000 0.268 357 P C -0.533 176.776 177.300 0.016 0.000 1.204 357 P CA -0.163 62.953 63.100 0.028 0.000 0.768 357 P CB 0.758 32.239 31.700 -0.365 0.000 0.842 358 K N 3.380 123.738 120.400 -0.071 0.000 2.761 358 K HA 0.191 4.511 4.320 -0.000 0.000 0.257 358 K C -1.467 175.033 176.600 -0.167 0.000 1.053 358 K CA -0.661 55.580 56.287 -0.076 0.000 1.035 358 K CB 0.755 33.206 32.500 -0.082 0.000 1.267 358 K HN 0.296 nan 8.250 nan 0.000 0.505 359 Y N 2.312 122.418 120.300 -0.323 0.000 2.326 359 Y HA 0.075 4.625 4.550 -0.000 0.000 0.333 359 Y C 1.274 176.959 175.900 -0.358 0.000 1.240 359 Y CA 1.092 58.811 58.100 -0.635 0.000 1.365 359 Y CB 1.260 39.381 38.460 -0.564 0.000 1.289 359 Y HN 0.731 nan 8.280 nan 0.000 0.548 360 T N 0.445 114.447 114.554 -0.919 0.000 3.518 360 T HA 0.409 4.758 4.350 -0.000 0.000 0.211 360 T C -0.414 173.922 174.700 -0.608 0.000 0.940 360 T CA -0.051 61.769 62.100 -0.467 0.000 1.307 360 T CB 0.188 68.971 68.868 -0.142 0.000 1.392 360 T HN 0.343 nan 8.240 nan 0.000 0.382 361 K N -0.217 119.810 120.400 -0.622 0.000 2.610 361 K HA 0.569 4.889 4.320 -0.000 0.000 0.278 361 K C -1.925 174.616 176.600 -0.099 0.000 0.964 361 K CA -0.820 55.285 56.287 -0.303 0.000 0.859 361 K CB 1.449 33.900 32.500 -0.082 0.000 1.434 361 K HN 0.403 nan 8.250 nan 0.000 0.410 362 L N 3.469 124.732 121.223 0.067 0.000 2.578 362 L HA 0.119 4.459 4.340 -0.000 0.000 0.279 362 L C -0.376 176.575 176.870 0.134 0.000 1.227 362 L CA 1.606 56.559 54.840 0.188 0.000 0.900 362 L CB -0.188 41.963 42.059 0.155 0.000 1.144 362 L HN 0.818 nan 8.230 nan 0.000 0.496 363 D N 1.379 121.879 120.400 0.167 0.000 2.945 363 D HA -0.225 4.414 4.640 -0.000 0.000 0.225 363 D C -0.206 176.060 176.300 -0.057 0.000 1.158 363 D CA 1.195 55.195 54.000 -0.001 0.000 0.805 363 D CB -1.291 39.466 40.800 -0.073 0.000 1.098 363 D HN 0.759 nan 8.370 nan 0.000 0.426 364 D N 0.389 120.812 120.400 0.037 0.000 2.382 364 D HA 0.071 4.711 4.640 -0.000 0.000 0.259 364 D C 1.154 177.443 176.300 -0.019 0.000 1.224 364 D CA 0.172 54.179 54.000 0.013 0.000 0.894 364 D CB 0.637 41.489 40.800 0.087 0.000 1.127 364 D HN 0.088 nan 8.370 nan 0.000 0.487 365 K N 2.293 122.640 120.400 -0.089 0.000 2.439 365 K HA -0.065 4.255 4.320 -0.000 0.000 0.197 365 K C 0.710 177.418 176.600 0.180 0.000 1.041 365 K CA 0.605 56.843 56.287 -0.081 0.000 0.970 365 K CB 0.401 32.795 32.500 -0.176 0.000 0.773 365 K HN 0.455 nan 8.250 nan 0.000 0.479 366 D N -0.557 119.878 120.400 0.058 0.000 2.213 366 D HA -0.032 4.608 4.640 -0.000 0.000 0.205 366 D C 0.132 176.124 176.300 -0.514 0.000 0.961 366 D CA 1.031 54.938 54.000 -0.156 0.000 0.853 366 D CB 0.314 40.991 40.800 -0.205 0.000 0.967 366 D HN 0.225 nan 8.370 nan 0.000 0.496 367 H N -0.422 118.599 119.070 -0.082 0.000 3.240 367 H HA 0.108 4.664 4.556 0.000 0.000 0.326 367 H C -0.721 174.110 175.328 -0.828 0.000 1.015 367 H CA -0.351 55.428 56.048 -0.449 0.000 1.504 367 H CB 0.534 30.044 29.762 -0.421 0.000 1.754 367 H HN 0.117 nan 8.280 nan 0.000 0.505 368 Y N 0.749 120.455 120.300 -0.991 0.000 2.728 368 Y HA 0.518 5.068 4.550 0.000 0.000 0.256 368 Y C -0.237 174.935 175.900 -1.213 0.000 1.112 368 Y CA -0.582 56.896 58.100 -1.035 0.000 1.240 368 Y CB 0.858 39.110 38.460 -0.345 0.000 1.337 368 Y HN 0.290 nan 8.280 nan 0.000 0.559 369 S N -0.608 114.152 115.700 -1.568 0.000 2.533 369 S HA 0.235 4.704 4.470 -0.000 0.000 0.271 369 S C -0.865 173.517 174.600 -0.364 0.000 1.143 369 S CA -0.717 57.058 58.200 -0.708 0.000 0.891 369 S CB 0.293 63.255 63.200 -0.397 0.000 1.105 369 S HN 0.423 nan 8.310 nan 0.000 0.468 370 W N 3.055 124.535 121.300 0.300 0.000 2.699 370 W HA 0.205 4.865 4.660 0.000 0.000 0.249 370 W C 1.057 177.756 176.519 0.300 0.000 1.280 370 W CA -0.171 57.370 57.345 0.325 0.000 1.345 370 W CB 0.133 29.850 29.460 0.429 0.000 1.128 370 W HN 0.319 nan 8.180 nan 0.000 0.642 371 M N 1.339 121.153 119.600 0.357 0.000 2.235 371 M HA 0.120 4.600 4.480 -0.000 0.000 0.351 371 M C 0.648 177.069 176.300 0.202 0.000 1.178 371 M CA 0.198 55.646 55.300 0.246 0.000 1.143 371 M CB 0.886 33.566 32.600 0.132 0.000 1.530 371 M HN -0.208 nan 8.290 nan 0.000 0.461 372 K N 1.301 121.796 120.400 0.159 0.000 2.132 372 K HA 0.455 4.775 4.320 -0.000 0.000 0.240 372 K C -0.225 176.341 176.600 -0.058 0.000 1.036 372 K CA -0.377 55.929 56.287 0.032 0.000 0.888 372 K CB 0.496 32.947 32.500 -0.081 0.000 1.071 372 K HN 0.750 nan 8.250 nan 0.000 0.502 373 A N 2.538 125.299 122.820 -0.100 0.000 2.508 373 A HA 0.368 4.688 4.320 -0.000 0.000 0.336 373 A C -2.508 174.914 177.584 -0.271 0.000 1.360 373 A CA -1.741 50.210 52.037 -0.143 0.000 0.841 373 A CB 0.325 19.283 19.000 -0.069 0.000 1.136 373 A HN 0.284 nan 8.150 nan 0.000 0.489 374 P HA 0.408 nan 4.420 nan 0.000 0.276 374 P C -0.489 176.401 177.300 -0.683 0.000 1.235 374 P CA -0.081 62.494 63.100 -0.875 0.000 0.772 374 P CB 0.822 31.448 31.700 -1.791 0.000 0.871 375 R N 2.260 122.356 120.500 -0.673 0.000 2.837 375 R HA 0.477 4.817 4.340 -0.000 0.000 0.271 375 R C -1.397 174.770 176.300 -0.222 0.000 0.993 375 R CA -0.847 55.026 56.100 -0.379 0.000 0.931 375 R CB 1.686 31.672 30.300 -0.525 0.000 1.206 375 R HN 0.483 nan 8.270 nan 0.000 0.474 376 Y N 1.453 121.777 120.300 0.039 0.000 2.363 376 Y HA 0.184 4.734 4.550 -0.000 0.000 0.325 376 Y C -0.189 175.829 175.900 0.196 0.000 0.984 376 Y CA -0.422 57.780 58.100 0.170 0.000 1.248 376 Y CB 0.773 39.347 38.460 0.189 0.000 1.116 376 Y HN 0.672 nan 8.280 nan 0.000 0.470 377 K N 4.364 124.822 120.400 0.096 0.000 3.035 377 K HA -0.255 4.065 4.320 -0.000 0.000 0.262 377 K C 0.938 177.667 176.600 0.213 0.000 1.024 377 K CA 1.043 57.404 56.287 0.124 0.000 0.748 377 K CB -1.606 30.882 32.500 -0.020 0.000 1.247 377 K HN 1.273 nan 8.250 nan 0.000 0.482 378 G N -0.471 108.536 108.800 0.346 0.000 2.176 378 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.253 378 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.253 378 G C -0.111 174.897 174.900 0.181 0.000 0.979 378 G CA 0.684 45.950 45.100 0.276 0.000 0.641 378 G HN 0.324 nan 8.290 nan 0.000 0.530 379 K N 0.557 121.066 120.400 0.182 0.000 2.207 379 K HA 0.734 5.054 4.320 -0.000 0.000 0.255 379 K C 0.438 177.138 176.600 0.166 0.000 0.941 379 K CA -0.111 56.266 56.287 0.150 0.000 0.825 379 K CB 2.016 34.609 32.500 0.154 0.000 1.119 379 K HN 0.441 nan 8.250 nan 0.000 0.430 380 A N 3.326 126.215 122.820 0.116 0.000 2.351 380 A HA 0.501 4.821 4.320 -0.000 0.000 0.257 380 A C -0.349 177.307 177.584 0.120 0.000 1.087 380 A CA -0.124 51.998 52.037 0.142 0.000 0.798 380 A CB 0.325 19.369 19.000 0.073 0.000 1.033 380 A HN 0.572 nan 8.150 nan 0.000 0.488 381 M N 1.617 121.324 119.600 0.178 0.000 2.263 381 M HA 0.283 4.763 4.480 -0.000 0.000 0.295 381 M C -0.423 175.884 176.300 0.012 0.000 1.028 381 M CA -0.234 55.053 55.300 -0.022 0.000 0.921 381 M CB 1.571 33.991 32.600 -0.299 0.000 1.601 381 M HN 0.968 nan 8.290 nan 0.000 0.440 382 E N 2.932 123.096 120.200 -0.059 0.000 2.338 382 E HA 0.487 4.837 4.350 -0.000 0.000 0.272 382 E C -0.975 175.647 176.600 0.037 0.000 1.029 382 E CA -0.521 55.923 56.400 0.073 0.000 0.872 382 E CB 1.102 30.847 29.700 0.076 0.000 1.015 382 E HN 0.540 nan 8.360 nan 0.000 0.417 383 V N 1.111 121.073 119.914 0.080 0.000 3.074 383 V HA 0.997 5.117 4.120 -0.000 0.000 0.314 383 V C 0.342 176.483 176.094 0.080 0.000 1.117 383 V CA 0.180 62.470 62.300 -0.016 0.000 1.014 383 V CB 1.052 32.770 31.823 -0.175 0.000 1.057 383 V HN 1.030 nan 8.190 nan 0.000 0.438 384 G N 2.094 110.920 108.800 0.044 0.000 2.352 384 G HA2 0.037 3.997 3.960 -0.000 0.000 0.324 384 G HA3 0.037 3.997 3.960 -0.000 0.000 0.324 384 G C -2.618 172.326 174.900 0.073 0.000 1.249 384 G CA -0.002 45.138 45.100 0.067 0.000 1.053 384 G HN 0.647 nan 8.290 nan 0.000 0.492 385 P HA 0.001 nan 4.420 nan 0.000 0.216 385 P C 2.233 179.519 177.300 -0.024 0.000 1.150 385 P CA 1.349 64.491 63.100 0.070 0.000 0.837 385 P CB 0.094 31.790 31.700 -0.006 0.000 0.786 386 L N -0.369 120.812 121.223 -0.069 0.000 2.056 386 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 386 L C 2.245 179.020 176.870 -0.158 0.000 1.078 386 L CA 1.917 56.655 54.840 -0.170 0.000 0.749 386 L CB -1.569 40.442 42.059 -0.080 0.000 0.901 386 L HN -0.125 nan 8.230 nan 0.000 0.433 387 A N -0.431 122.426 122.820 0.062 0.000 1.883 387 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 387 A C 2.450 180.007 177.584 -0.046 0.000 1.186 387 A CA 1.897 53.999 52.037 0.108 0.000 0.624 387 A CB -0.567 18.544 19.000 0.184 0.000 0.822 387 A HN 0.479 nan 8.150 nan 0.000 0.444 388 R N -1.207 119.263 120.500 -0.050 0.000 2.096 388 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 388 R C 2.272 178.351 176.300 -0.368 0.000 1.127 388 R CA 1.727 57.753 56.100 -0.123 0.000 0.968 388 R CB -0.594 29.731 30.300 0.041 0.000 0.861 388 R HN 0.546 nan 8.270 nan 0.000 0.440 389 T N 0.673 115.055 114.554 -0.286 0.000 2.737 389 T HA -0.088 4.262 4.350 -0.000 0.000 0.265 389 T C 1.406 175.909 174.700 -0.327 0.000 1.038 389 T CA 1.175 63.087 62.100 -0.314 0.000 1.144 389 T CB -0.225 68.515 68.868 -0.213 0.000 0.866 389 T HN 0.041 nan 8.240 nan 0.000 0.434 390 F N 1.192 120.955 119.950 -0.312 0.000 2.095 390 F HA 0.024 4.551 4.527 -0.000 0.000 0.298 390 F C 2.176 177.870 175.800 -0.177 0.000 1.104 390 F CA 0.407 58.230 58.000 -0.294 0.000 1.232 390 F CB -0.831 37.833 39.000 -0.561 0.000 0.987 390 F HN 0.136 nan 8.300 nan 0.000 0.475 391 I N -0.434 120.121 120.570 -0.026 0.000 2.142 391 I HA -0.333 3.837 4.170 -0.000 0.000 0.240 391 I C 2.632 178.680 176.117 -0.115 0.000 1.078 391 I CA 1.354 62.621 61.300 -0.054 0.000 1.343 391 I CB -0.879 37.082 38.000 -0.065 0.000 1.046 391 I HN 0.089 nan 8.210 nan 0.000 0.405 392 A N 0.058 122.696 122.820 -0.303 0.000 1.877 392 A HA -0.291 4.029 4.320 -0.000 0.000 0.216 392 A C 2.316 179.818 177.584 -0.137 0.000 1.186 392 A CA 1.652 53.455 52.037 -0.391 0.000 0.620 392 A CB -1.161 17.146 19.000 -1.156 0.000 0.822 392 A HN 0.489 nan 8.150 nan 0.000 0.443 393 Y N 0.603 120.795 120.300 -0.179 0.000 2.081 393 Y HA -0.198 4.351 4.550 -0.000 0.000 0.280 393 Y C 2.739 178.633 175.900 -0.011 0.000 1.163 393 Y CA 1.586 59.665 58.100 -0.036 0.000 1.135 393 Y CB -0.592 37.859 38.460 -0.015 0.000 0.970 393 Y HN 0.314 nan 8.280 nan 0.000 0.498 394 A N -0.049 122.818 122.820 0.078 0.000 1.972 394 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 394 A C 2.106 179.659 177.584 -0.051 0.000 1.169 394 A CA 1.879 53.925 52.037 0.014 0.000 0.635 394 A CB -0.508 18.532 19.000 0.066 0.000 0.810 394 A HN 0.527 nan 8.150 nan 0.000 0.446 395 K N -1.440 118.928 120.400 -0.053 0.000 2.459 395 K HA 0.180 4.499 4.320 -0.000 0.000 0.193 395 K C 0.946 177.506 176.600 -0.067 0.000 1.030 395 K CA 0.459 56.716 56.287 -0.049 0.000 1.026 395 K CB -0.083 32.395 32.500 -0.036 0.000 0.809 395 K HN 0.657 nan 8.250 nan 0.000 0.504 396 G N 2.470 111.202 108.800 -0.114 0.000 2.198 396 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 396 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 396 G C -0.141 174.730 174.900 -0.049 0.000 1.042 396 G CA -0.056 44.969 45.100 -0.125 0.000 0.791 396 G HN 0.317 nan 8.290 nan 0.000 0.502 397 Q N -0.159 119.635 119.800 -0.011 0.000 2.247 397 Q HA 0.089 4.429 4.340 -0.000 0.000 0.288 397 Q C -0.728 175.324 176.000 0.087 0.000 1.079 397 Q CA -0.677 55.162 55.803 0.059 0.000 0.932 397 Q CB 0.842 29.633 28.738 0.089 0.000 1.133 397 Q HN 0.268 nan 8.270 nan 0.000 0.377 398 P HA -0.166 nan 4.420 nan 0.000 0.215 398 P C 0.418 177.734 177.300 0.026 0.000 1.157 398 P CA 1.215 64.332 63.100 0.028 0.000 0.874 398 P CB 0.308 32.016 31.700 0.013 0.000 0.790 399 D N -1.529 118.889 120.400 0.030 0.000 2.117 399 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 399 D C 1.867 178.104 176.300 -0.105 0.000 0.987 399 D CA 1.118 55.080 54.000 -0.064 0.000 0.829 399 D CB -0.846 39.885 40.800 -0.115 0.000 0.961 399 D HN 0.168 nan 8.370 nan 0.000 0.460 400 F N 1.306 121.210 119.950 -0.078 0.000 2.113 400 F HA -0.067 4.460 4.527 -0.000 0.000 0.297 400 F C 2.430 178.268 175.800 0.064 0.000 1.103 400 F CA 0.952 58.917 58.000 -0.059 0.000 1.248 400 F CB -0.192 38.762 39.000 -0.077 0.000 0.999 400 F HN -0.169 nan 8.300 nan 0.000 0.475 401 K N 0.900 121.446 120.400 0.245 0.000 2.044 401 K HA -0.303 4.017 4.320 -0.000 0.000 0.210 401 K C 2.261 178.947 176.600 0.143 0.000 1.049 401 K CA 2.017 58.416 56.287 0.188 0.000 0.927 401 K CB -0.234 32.254 32.500 -0.019 0.000 0.713 401 K HN 0.162 nan 8.250 nan 0.000 0.443 402 K N 0.189 120.613 120.400 0.041 0.000 2.002 402 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 402 K C 1.865 178.438 176.600 -0.047 0.000 1.048 402 K CA 1.754 58.033 56.287 -0.013 0.000 0.930 402 K CB -0.007 32.464 32.500 -0.049 0.000 0.714 402 K HN 0.045 nan 8.250 nan 0.000 0.438 403 V N 0.737 120.592 119.914 -0.099 0.000 2.453 403 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 403 V C 2.340 178.345 176.094 -0.148 0.000 1.048 403 V CA 1.247 63.450 62.300 -0.162 0.000 1.049 403 V CB 0.056 31.718 31.823 -0.268 0.000 0.672 403 V HN 0.173 nan 8.190 nan 0.000 0.457 404 V N 0.331 120.180 119.914 -0.107 0.000 2.261 404 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 404 V C 2.329 178.349 176.094 -0.124 0.000 1.047 404 V CA 2.276 64.475 62.300 -0.169 0.000 1.015 404 V CB -0.789 30.866 31.823 -0.280 0.000 0.642 404 V HN 0.510 nan 8.190 nan 0.000 0.446 405 D N -0.436 119.964 120.400 0.000 0.000 2.158 405 D HA -0.216 4.424 4.640 -0.000 0.000 0.197 405 D C 2.052 178.326 176.300 -0.043 0.000 0.995 405 D CA 1.371 55.377 54.000 0.012 0.000 0.846 405 D CB -0.344 40.496 40.800 0.066 0.000 0.941 405 D HN 0.293 nan 8.370 nan 0.000 0.456 406 M N 0.610 120.170 119.600 -0.067 0.000 2.117 406 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 406 M C 1.975 178.212 176.300 -0.106 0.000 1.065 406 M CA 1.089 56.336 55.300 -0.087 0.000 1.114 406 M CB -0.316 32.221 32.600 -0.105 0.000 1.361 406 M HN -0.117 nan 8.290 nan 0.000 0.408 407 V N 1.220 121.054 119.914 -0.134 0.000 2.270 407 V HA -0.298 3.822 4.120 -0.000 0.000 0.245 407 V C 2.611 178.631 176.094 -0.122 0.000 1.043 407 V CA 1.668 63.879 62.300 -0.149 0.000 1.014 407 V CB -0.792 30.917 31.823 -0.190 0.000 0.645 407 V HN 0.497 nan 8.190 nan 0.000 0.447 408 L N 0.452 121.603 121.223 -0.119 0.000 2.081 408 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 408 L C 2.569 179.401 176.870 -0.064 0.000 1.080 408 L CA 1.792 56.578 54.840 -0.090 0.000 0.754 408 L CB -1.168 40.841 42.059 -0.084 0.000 0.893 408 L HN 0.491 nan 8.230 nan 0.000 0.433 409 G N -0.535 108.228 108.800 -0.060 0.000 2.394 409 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.215 409 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.215 409 G C 1.703 176.567 174.900 -0.059 0.000 1.165 409 G CA 0.151 45.221 45.100 -0.050 0.000 0.784 409 G HN 0.088 nan 8.290 nan 0.000 0.535 410 K N 0.217 120.573 120.400 -0.074 0.000 2.097 410 K HA 0.069 4.389 4.320 -0.000 0.000 0.206 410 K C 2.324 178.876 176.600 -0.080 0.000 1.049 410 K CA 0.747 56.986 56.287 -0.080 0.000 0.933 410 K CB -0.356 32.087 32.500 -0.095 0.000 0.717 410 K HN 0.366 nan 8.250 nan 0.000 0.442 411 L N 0.197 121.373 121.223 -0.079 0.000 2.554 411 L HA 0.078 4.418 4.340 -0.000 0.000 0.225 411 L C 0.235 177.072 176.870 -0.055 0.000 1.104 411 L CA -0.080 54.717 54.840 -0.072 0.000 0.866 411 L CB -0.024 41.993 42.059 -0.070 0.000 1.047 411 L HN -0.058 nan 8.230 nan 0.000 0.468 412 S N 0.382 116.053 115.700 -0.048 0.000 3.706 412 S HA -0.108 4.362 4.470 -0.000 0.000 0.363 412 S C -0.071 174.515 174.600 -0.022 0.000 0.999 412 S CA 0.631 58.811 58.200 -0.034 0.000 1.143 412 S CB -1.807 61.372 63.200 -0.034 0.000 0.902 412 S HN 0.372 nan 8.310 nan 0.000 0.476 413 V N -1.958 117.942 119.914 -0.023 0.000 2.914 413 V HA 0.957 5.077 4.120 -0.000 0.000 0.314 413 V C -2.138 173.952 176.094 -0.005 0.000 1.084 413 V CA -2.378 59.916 62.300 -0.009 0.000 0.963 413 V CB 1.939 33.757 31.823 -0.007 0.000 1.025 413 V HN 0.081 nan 8.190 nan 0.000 0.432 414 P HA 0.374 nan 4.420 nan 0.000 0.277 414 P C 0.615 177.930 177.300 0.025 0.000 1.271 414 P CA 0.041 63.157 63.100 0.027 0.000 0.795 414 P CB 1.391 33.119 31.700 0.045 0.000 1.101 415 A N 0.420 123.264 122.820 0.041 0.000 2.066 415 A HA -0.097 4.222 4.320 -0.000 0.000 0.218 415 A C 1.887 179.551 177.584 0.133 0.000 1.157 415 A CA 1.952 54.005 52.037 0.027 0.000 0.670 415 A CB -1.866 17.161 19.000 0.046 0.000 0.804 415 A HN 0.688 nan 8.150 nan 0.000 0.453 416 T N -2.459 112.197 114.554 0.171 0.000 3.007 416 T HA 0.149 4.499 4.350 -0.000 0.000 0.270 416 T C 1.656 176.512 174.700 0.259 0.000 1.107 416 T CA 1.134 63.403 62.100 0.281 0.000 1.118 416 T CB -0.317 68.657 68.868 0.178 0.000 0.889 416 T HN 0.491 nan 8.240 nan 0.000 0.506 417 A N 1.090 123.996 122.820 0.144 0.000 2.167 417 A HA 0.373 4.693 4.320 -0.000 0.000 0.214 417 A C 2.148 179.793 177.584 0.103 0.000 1.151 417 A CA 0.359 52.465 52.037 0.114 0.000 0.735 417 A CB -0.704 18.335 19.000 0.065 0.000 0.802 417 A HN 0.582 nan 8.150 nan 0.000 0.467 418 L N -0.747 120.521 121.223 0.075 0.000 2.395 418 L HA -0.007 4.333 4.340 -0.000 0.000 0.218 418 L C 0.562 177.504 176.870 0.120 0.000 1.130 418 L CA 0.122 54.951 54.840 -0.019 0.000 0.826 418 L CB -0.472 41.408 42.059 -0.298 0.000 0.941 418 L HN 0.377 nan 8.230 nan 0.000 0.451 419 H N 1.604 120.900 119.070 0.377 0.000 3.460 419 H HA 0.218 4.774 4.556 -0.000 0.000 0.238 419 H C 0.222 175.686 175.328 0.227 0.000 1.752 419 H CA 0.334 56.590 56.048 0.347 0.000 1.503 419 H CB -0.309 29.578 29.762 0.209 0.000 1.830 419 H HN 0.304 nan 8.280 nan 0.000 0.614 420 S N -0.766 115.094 115.700 0.268 0.000 2.615 420 S HA 0.091 4.561 4.470 -0.000 0.000 0.268 420 S C 0.848 175.571 174.600 0.204 0.000 1.146 420 S CA -0.723 57.609 58.200 0.221 0.000 0.818 420 S CB 1.423 64.742 63.200 0.199 0.000 1.111 420 S HN 0.139 nan 8.310 nan 0.000 0.465 421 T N 1.178 115.904 114.554 0.288 0.000 2.788 421 T HA -0.017 4.333 4.350 -0.000 0.000 0.268 421 T C 1.709 176.599 174.700 0.317 0.000 1.044 421 T CA 1.565 63.877 62.100 0.352 0.000 1.139 421 T CB -0.619 68.620 68.868 0.619 0.000 0.867 421 T HN 0.505 nan 8.240 nan 0.000 0.454 422 L N 0.546 121.954 121.223 0.309 0.000 1.994 422 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 422 L C 2.701 179.598 176.870 0.044 0.000 1.071 422 L CA 1.702 56.636 54.840 0.157 0.000 0.745 422 L CB -0.900 41.264 42.059 0.175 0.000 0.892 422 L HN 0.350 nan 8.230 nan 0.000 0.431 423 G N -0.543 108.279 108.800 0.037 0.000 2.469 423 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.219 423 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.219 423 G C 1.681 176.518 174.900 -0.105 0.000 1.150 423 G CA 0.993 46.050 45.100 -0.070 0.000 0.763 423 G HN 0.386 nan 8.290 nan 0.000 0.561 424 R N -0.319 120.159 120.500 -0.037 0.000 2.081 424 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 424 R C 2.683 178.960 176.300 -0.039 0.000 1.131 424 R CA 1.914 57.968 56.100 -0.077 0.000 0.960 424 R CB -0.380 29.842 30.300 -0.129 0.000 0.856 424 R HN 0.367 nan 8.270 nan 0.000 0.436 425 T N 0.249 114.833 114.554 0.051 0.000 2.770 425 T HA -0.025 4.325 4.350 -0.000 0.000 0.263 425 T C 1.819 176.509 174.700 -0.017 0.000 1.039 425 T CA 1.118 63.292 62.100 0.123 0.000 1.142 425 T CB -0.266 68.713 68.868 0.184 0.000 0.868 425 T HN 0.414 nan 8.240 nan 0.000 0.435 426 A N 1.733 124.492 122.820 -0.102 0.000 1.883 426 A HA 0.087 4.407 4.320 -0.000 0.000 0.217 426 A C 2.665 180.120 177.584 -0.216 0.000 1.186 426 A CA 1.951 53.875 52.037 -0.188 0.000 0.624 426 A CB -1.212 17.672 19.000 -0.193 0.000 0.822 426 A HN 0.506 nan 8.150 nan 0.000 0.444 427 A N -0.394 122.306 122.820 -0.201 0.000 1.940 427 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 427 A C 2.231 179.727 177.584 -0.147 0.000 1.176 427 A CA 1.902 53.819 52.037 -0.198 0.000 0.631 427 A CB -0.519 18.342 19.000 -0.232 0.000 0.814 427 A HN 0.584 nan 8.150 nan 0.000 0.446 428 R N -0.639 119.766 120.500 -0.158 0.000 2.091 428 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 428 R C 2.238 178.432 176.300 -0.175 0.000 1.136 428 R CA 1.704 57.655 56.100 -0.249 0.000 0.959 428 R CB -0.666 29.477 30.300 -0.261 0.000 0.856 428 R HN 0.462 nan 8.270 nan 0.000 0.437 429 G N 0.864 109.515 108.800 -0.249 0.000 2.404 429 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.215 429 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.215 429 G C 1.476 176.123 174.900 -0.421 0.000 1.174 429 G CA 0.849 45.585 45.100 -0.606 0.000 0.780 429 G HN 0.271 nan 8.290 nan 0.000 0.537 430 I N 1.663 122.037 120.570 -0.326 0.000 2.113 430 I HA -0.315 3.855 4.170 -0.000 0.000 0.242 430 I C 2.945 178.886 176.117 -0.293 0.000 1.064 430 I CA 2.152 63.268 61.300 -0.307 0.000 1.320 430 I CB -0.277 37.557 38.000 -0.276 0.000 1.028 430 I HN 0.521 nan 8.210 nan 0.000 0.406 431 E N 0.026 120.151 120.200 -0.127 0.000 2.285 431 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 431 E C 1.828 178.558 176.600 0.216 0.000 0.997 431 E CA 1.417 57.826 56.400 0.014 0.000 0.845 431 E CB -0.358 29.573 29.700 0.385 0.000 0.782 431 E HN 0.382 nan 8.360 nan 0.000 0.491 432 T N 1.217 115.900 114.554 0.216 0.000 2.737 432 T HA -0.081 4.269 4.350 -0.000 0.000 0.265 432 T C 2.084 176.823 174.700 0.065 0.000 1.038 432 T CA 1.408 63.666 62.100 0.263 0.000 1.144 432 T CB -0.321 68.756 68.868 0.349 0.000 0.866 432 T HN 0.403 nan 8.240 nan 0.000 0.434 433 A N 1.342 124.104 122.820 -0.097 0.000 1.908 433 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 433 A C 2.295 179.791 177.584 -0.147 0.000 1.181 433 A CA 1.439 53.385 52.037 -0.151 0.000 0.627 433 A CB -0.866 17.994 19.000 -0.233 0.000 0.818 433 A HN 0.543 nan 8.150 nan 0.000 0.445 434 I N -0.640 119.818 120.570 -0.187 0.000 2.252 434 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 434 I C 2.336 178.426 176.117 -0.044 0.000 1.102 434 I CA 0.969 62.149 61.300 -0.200 0.000 1.385 434 I CB -0.393 37.311 38.000 -0.494 0.000 1.064 434 I HN 0.151 nan 8.210 nan 0.000 0.414 435 V N 0.297 120.275 119.914 0.105 0.000 2.287 435 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 435 V C 2.644 178.674 176.094 -0.107 0.000 1.053 435 V CA 1.969 64.285 62.300 0.028 0.000 1.027 435 V CB -0.658 31.235 31.823 0.118 0.000 0.646 435 V HN 0.574 nan 8.190 nan 0.000 0.447 436 c N 0.232 118.800 118.600 -0.055 0.000 2.401 436 c HA -0.176 4.393 4.570 -0.000 0.000 0.276 436 c C 3.063 177.057 174.090 -0.161 0.000 1.233 436 c CA 0.966 57.244 56.329 -0.084 0.000 1.753 436 c CB -1.370 41.114 42.510 -0.044 0.000 2.029 436 c HN 0.649 nan 8.230 nan 0.000 0.478 437 A N 0.153 122.860 122.820 -0.189 0.000 2.070 437 A HA -0.142 4.177 4.320 -0.000 0.000 0.220 437 A C 1.845 179.232 177.584 -0.329 0.000 1.159 437 A CA 1.592 53.497 52.037 -0.220 0.000 0.656 437 A CB -0.412 18.469 19.000 -0.200 0.000 0.800 437 A HN 0.740 nan 8.150 nan 0.000 0.453 438 N N -1.163 117.234 118.700 -0.505 0.000 2.282 438 N HA 0.061 4.801 4.740 -0.000 0.000 0.185 438 N C 1.385 176.354 175.510 -0.902 0.000 1.099 438 N CA 0.214 52.706 53.050 -0.929 0.000 0.878 438 N CB -0.009 37.508 38.487 -1.617 0.000 0.993 438 N HN 0.288 nan 8.380 nan 0.000 0.481 439 M N 1.245 120.574 119.600 -0.451 0.000 2.065 439 M HA -0.152 4.328 4.480 -0.000 0.000 0.259 439 M C 2.073 178.325 176.300 -0.079 0.000 1.069 439 M CA 1.434 56.648 55.300 -0.143 0.000 1.110 439 M CB -1.105 31.444 32.600 -0.084 0.000 1.328 439 M HN 0.184 nan 8.290 nan 0.000 0.405 440 E N 0.331 120.456 120.200 -0.126 0.000 2.085 440 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 440 E C 2.119 178.686 176.600 -0.054 0.000 0.994 440 E CA 1.681 58.040 56.400 -0.068 0.000 0.801 440 E CB -0.006 29.645 29.700 -0.080 0.000 0.743 440 E HN 0.416 nan 8.360 nan 0.000 0.453 441 K N -0.297 120.014 120.400 -0.148 0.000 2.057 441 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 441 K C 1.889 178.506 176.600 0.028 0.000 1.049 441 K CA 1.516 57.732 56.287 -0.117 0.000 0.931 441 K CB -0.158 32.197 32.500 -0.242 0.000 0.714 441 K HN 0.241 nan 8.250 nan 0.000 0.440 442 W N 1.122 122.410 121.300 -0.020 0.000 2.388 442 W HA -0.060 4.600 4.660 -0.000 0.000 0.294 442 W C 1.955 178.487 176.519 0.021 0.000 1.212 442 W CA 0.484 57.824 57.345 -0.009 0.000 1.271 442 W CB -0.741 28.700 29.460 -0.032 0.000 1.126 442 W HN 0.086 nan 8.180 nan 0.000 0.535 443 I N 0.330 121.056 120.570 0.260 0.000 2.179 443 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 443 I C 2.544 178.735 176.117 0.124 0.000 1.088 443 I CA 1.559 62.979 61.300 0.200 0.000 1.357 443 I CB -0.619 37.508 38.000 0.213 0.000 1.051 443 I HN -0.149 nan 8.210 nan 0.000 0.409 444 K N 0.873 121.329 120.400 0.093 0.000 2.097 444 K HA -0.256 4.064 4.320 -0.000 0.000 0.206 444 K C 2.115 178.756 176.600 0.068 0.000 1.049 444 K CA 1.571 57.896 56.287 0.063 0.000 0.933 444 K CB -0.068 32.455 32.500 0.037 0.000 0.717 444 K HN 0.269 nan 8.250 nan 0.000 0.442 445 E N 0.362 120.618 120.200 0.094 0.000 2.085 445 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 445 E C 1.989 178.633 176.600 0.074 0.000 0.994 445 E CA 1.536 57.992 56.400 0.094 0.000 0.801 445 E CB -0.041 29.746 29.700 0.145 0.000 0.743 445 E HN 0.355 nan 8.360 nan 0.000 0.453 446 M N -0.202 119.443 119.600 0.076 0.000 2.236 446 M HA -0.050 4.430 4.480 -0.000 0.000 0.266 446 M C 2.172 178.492 176.300 0.033 0.000 1.070 446 M CA 1.338 56.665 55.300 0.044 0.000 1.137 446 M CB 0.022 32.637 32.600 0.024 0.000 1.378 446 M HN 0.160 nan 8.290 nan 0.000 0.426 447 A N 0.843 123.687 122.820 0.040 0.000 1.873 447 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 447 A C 1.621 179.224 177.584 0.032 0.000 1.193 447 A CA 2.422 54.479 52.037 0.033 0.000 0.629 447 A CB -1.087 17.936 19.000 0.039 0.000 0.826 447 A HN 0.582 nan 8.150 nan 0.000 0.447 448 D N -1.021 119.400 120.400 0.035 0.000 2.224 448 D HA -0.041 4.599 4.640 -0.000 0.000 0.205 448 D C 2.171 178.490 176.300 0.032 0.000 0.965 448 D CA 1.299 55.318 54.000 0.032 0.000 0.852 448 D CB -0.293 40.526 40.800 0.032 0.000 0.947 448 D HN 0.401 nan 8.370 nan 0.000 0.494 449 S N -0.215 115.505 115.700 0.034 0.000 2.357 449 S HA -0.041 4.429 4.470 -0.000 0.000 0.221 449 S C 2.111 176.732 174.600 0.035 0.000 1.031 449 S CA 1.451 59.672 58.200 0.034 0.000 0.982 449 S CB -0.449 62.771 63.200 0.033 0.000 0.853 449 S HN 0.299 nan 8.310 nan 0.000 0.458 450 G N 0.542 109.363 108.800 0.034 0.000 2.448 450 G HA2 0.004 3.964 3.960 -0.000 0.000 0.219 450 G HA3 0.004 3.964 3.960 -0.000 0.000 0.219 450 G C 1.539 176.464 174.900 0.041 0.000 1.127 450 G CA 0.916 46.041 45.100 0.041 0.000 0.766 450 G HN 0.645 nan 8.290 nan 0.000 0.552 451 A N 0.523 123.363 122.820 0.033 0.000 1.897 451 A HA 0.094 4.414 4.320 -0.000 0.000 0.215 451 A C 2.183 179.784 177.584 0.027 0.000 1.181 451 A CA 1.929 53.983 52.037 0.029 0.000 0.620 451 A CB -0.311 18.704 19.000 0.024 0.000 0.821 451 A HN 0.373 nan 8.150 nan 0.000 0.443 452 K N -1.079 119.338 120.400 0.028 0.000 2.103 452 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 452 K C -0.615 176.002 176.600 0.029 0.000 1.052 452 K CA 1.408 57.710 56.287 0.026 0.000 0.945 452 K CB 0.102 32.618 32.500 0.026 0.000 0.722 452 K HN 0.438 nan 8.250 nan 0.000 0.443 453 D N -1.086 119.336 120.400 0.037 0.000 2.804 453 D HA 0.009 4.649 4.640 -0.000 0.000 0.209 453 D C -1.326 175.012 176.300 0.063 0.000 1.314 453 D CA -0.582 53.444 54.000 0.044 0.000 0.894 453 D CB 0.660 41.484 40.800 0.040 0.000 1.615 453 D HN 0.295 nan 8.370 nan 0.000 0.571 454 N N 1.568 120.317 118.700 0.082 0.000 2.378 454 N HA 0.098 4.838 4.740 -0.000 0.000 0.243 454 N C -0.537 175.103 175.510 0.217 0.000 1.137 454 N CA -0.524 52.609 53.050 0.140 0.000 0.862 454 N CB 0.385 38.965 38.487 0.156 0.000 1.116 454 N HN 0.094 nan 8.380 nan 0.000 0.499 455 T N 1.174 115.817 114.554 0.149 0.000 2.853 455 T HA 0.056 4.406 4.350 -0.000 0.000 0.298 455 T C 0.590 175.364 174.700 0.123 0.000 0.978 455 T CA -0.130 62.064 62.100 0.157 0.000 1.152 455 T CB 1.378 70.304 68.868 0.096 0.000 0.914 455 T HN 0.256 nan 8.240 nan 0.000 0.539 456 L N 3.047 124.344 121.223 0.123 0.000 3.076 456 L HA 0.461 4.801 4.340 -0.000 0.000 0.271 456 L C 0.007 176.861 176.870 -0.027 0.000 1.152 456 L CA 0.275 55.099 54.840 -0.027 0.000 0.996 456 L CB 0.759 42.647 42.059 -0.285 0.000 1.453 456 L HN 0.721 nan 8.230 nan 0.000 0.571 457 C N 0.739 120.073 119.300 0.057 0.000 2.608 457 C HA 0.852 5.312 4.460 -0.000 0.000 0.325 457 C C 0.209 175.269 174.990 0.117 0.000 1.147 457 C CA -0.494 58.568 59.018 0.072 0.000 1.359 457 C CB 0.408 28.205 27.740 0.095 0.000 1.912 457 C HN 0.473 nan 8.230 nan 0.000 0.466 458 A N 5.087 127.977 122.820 0.116 0.000 2.293 458 A HA 0.652 4.972 4.320 -0.000 0.000 0.302 458 A C -0.288 177.434 177.584 0.230 0.000 1.119 458 A CA -0.405 51.715 52.037 0.138 0.000 0.823 458 A CB 0.458 19.520 19.000 0.104 0.000 1.097 458 A HN 0.901 nan 8.150 nan 0.000 0.491 459 K N 1.674 122.179 120.400 0.174 0.000 2.326 459 K HA 0.331 4.651 4.320 -0.000 0.000 0.275 459 K C -0.545 176.196 176.600 0.235 0.000 1.018 459 K CA 0.308 56.682 56.287 0.145 0.000 0.962 459 K CB 0.626 33.154 32.500 0.046 0.000 0.953 459 K HN 0.772 nan 8.250 nan 0.000 0.475 460 W N 0.990 122.297 121.300 0.013 0.000 3.074 460 W HA 0.540 5.200 4.660 0.000 0.000 0.332 460 W C -1.382 175.144 176.519 0.012 0.000 1.253 460 W CA -0.818 56.533 57.345 0.010 0.000 1.180 460 W CB 0.941 30.405 29.460 0.007 0.000 1.445 460 W HN 0.411 nan 8.180 nan 0.000 0.573 461 E N 1.421 121.720 120.200 0.164 0.000 2.272 461 E HA 0.442 4.792 4.350 -0.000 0.000 0.269 461 E C -1.010 175.735 176.600 0.241 0.000 0.877 461 E CA -1.070 55.318 56.400 -0.021 0.000 0.755 461 E CB 2.117 31.799 29.700 -0.031 0.000 1.192 461 E HN 0.417 nan 8.360 nan 0.000 0.422 462 M N 6.156 125.857 119.600 0.169 0.000 2.251 462 M HA 0.287 4.767 4.480 -0.000 0.000 0.346 462 M C -2.245 174.143 176.300 0.148 0.000 1.499 462 M CA -1.479 53.991 55.300 0.284 0.000 1.128 462 M CB 0.580 33.328 32.600 0.247 0.000 1.809 462 M HN 0.225 nan 8.290 nan 0.000 0.464 463 P HA 0.129 nan 4.420 nan 0.000 0.276 463 P C -0.260 177.081 177.300 0.068 0.000 1.244 463 P CA -0.186 62.964 63.100 0.084 0.000 0.801 463 P CB 0.796 32.540 31.700 0.073 0.000 1.006 464 E N 0.491 120.719 120.200 0.046 0.000 2.047 464 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 464 E C 0.346 176.967 176.600 0.035 0.000 0.987 464 E CA 1.419 57.841 56.400 0.038 0.000 0.799 464 E CB 0.342 30.058 29.700 0.026 0.000 0.752 464 E HN 0.598 nan 8.360 nan 0.000 0.449 465 E N -0.103 120.114 120.200 0.028 0.000 2.263 465 E HA 0.362 4.712 4.350 -0.000 0.000 0.268 465 E C -1.395 175.213 176.600 0.012 0.000 0.884 465 E CA -0.283 56.129 56.400 0.018 0.000 0.766 465 E CB 1.661 31.366 29.700 0.008 0.000 1.196 465 E HN -0.041 nan 8.360 nan 0.000 0.416 466 S N 2.883 118.589 115.700 0.009 0.000 2.661 466 S HA 0.557 5.027 4.470 -0.000 0.000 0.268 466 S C -2.075 172.513 174.600 -0.019 0.000 1.162 466 S CA -0.854 57.343 58.200 -0.005 0.000 0.817 466 S CB 1.077 64.287 63.200 0.016 0.000 1.141 466 S HN 0.550 nan 8.310 nan 0.000 0.477 467 K N 0.209 120.585 120.400 -0.040 0.000 2.508 467 K HA 0.815 5.135 4.320 -0.000 0.000 0.260 467 K C -0.551 176.079 176.600 0.049 0.000 0.949 467 K CA -0.950 55.316 56.287 -0.033 0.000 0.834 467 K CB 1.625 33.953 32.500 -0.286 0.000 1.365 467 K HN 0.844 nan 8.250 nan 0.000 0.437 468 G N 0.496 109.400 108.800 0.173 0.000 2.720 468 G HA2 0.514 4.474 3.960 -0.000 0.000 0.295 468 G HA3 0.514 4.474 3.960 -0.000 0.000 0.295 468 G C -2.008 172.927 174.900 0.058 0.000 1.437 468 G CA -0.704 44.459 45.100 0.106 0.000 0.886 468 G HN 0.491 nan 8.290 nan 0.000 0.509 469 V N 0.150 119.973 119.914 -0.152 0.000 2.735 469 V HA 0.937 5.057 4.120 -0.000 0.000 0.310 469 V C 0.149 175.921 176.094 -0.536 0.000 1.061 469 V CA 0.070 62.022 62.300 -0.580 0.000 0.913 469 V CB 1.933 33.134 31.823 -1.037 0.000 1.005 469 V HN 1.408 nan 8.190 nan 0.000 0.428 470 G N 6.309 114.743 108.800 -0.611 0.000 2.557 470 G HA2 0.658 4.618 3.960 -0.000 0.000 0.310 470 G HA3 0.658 4.618 3.960 -0.000 0.000 0.310 470 G C -1.368 173.188 174.900 -0.572 0.000 1.328 470 G CA -0.610 44.194 45.100 -0.492 0.000 0.945 470 G HN 0.771 nan 8.290 nan 0.000 0.494 471 L N 1.531 122.399 121.223 -0.592 0.000 2.329 471 L HA 0.855 5.195 4.340 -0.000 0.000 0.279 471 L C 0.212 176.765 176.870 -0.528 0.000 1.014 471 L CA -0.889 53.593 54.840 -0.598 0.000 0.814 471 L CB 2.132 43.735 42.059 -0.761 0.000 1.257 471 L HN 0.649 nan 8.230 nan 0.000 0.424 472 A N 1.599 124.299 122.820 -0.201 0.000 2.547 472 A HA 0.537 4.856 4.320 -0.000 0.000 0.297 472 A C -1.663 175.966 177.584 0.075 0.000 1.056 472 A CA -0.595 51.361 52.037 -0.134 0.000 0.688 472 A CB 1.631 20.499 19.000 -0.220 0.000 1.282 472 A HN 0.666 nan 8.150 nan 0.000 0.400 473 D N 1.831 122.285 120.400 0.091 0.000 2.479 473 D HA 0.548 5.188 4.640 -0.000 0.000 0.218 473 D C 0.661 177.049 176.300 0.147 0.000 1.131 473 D CA 0.592 54.657 54.000 0.109 0.000 0.916 473 D CB 1.142 42.038 40.800 0.161 0.000 1.022 473 D HN 0.830 nan 8.370 nan 0.000 0.515 474 A N 3.770 126.630 122.820 0.067 0.000 2.327 474 A HA 0.315 4.635 4.320 -0.000 0.000 0.255 474 A C -1.213 176.324 177.584 -0.079 0.000 1.099 474 A CA -0.871 51.189 52.037 0.039 0.000 0.801 474 A CB 0.165 19.140 19.000 -0.042 0.000 1.062 474 A HN 0.362 nan 8.150 nan 0.000 0.496 475 P HA -0.133 nan 4.420 nan 0.000 0.217 475 P C 1.052 178.314 177.300 -0.063 0.000 1.148 475 P CA 1.466 64.277 63.100 -0.481 0.000 0.828 475 P CB 0.076 31.551 31.700 -0.375 0.000 0.783 476 R N -1.867 118.636 120.500 0.005 0.000 2.280 476 R HA 0.369 4.708 4.340 -0.000 0.000 0.195 476 R C 1.157 177.500 176.300 0.073 0.000 0.935 476 R CA 0.543 56.684 56.100 0.067 0.000 1.033 476 R CB 0.139 30.504 30.300 0.108 0.000 0.964 476 R HN 0.218 nan 8.270 nan 0.000 0.489 477 G N 0.042 108.867 108.800 0.042 0.000 2.270 477 G HA2 0.075 4.035 3.960 -0.000 0.000 0.268 477 G HA3 0.075 4.035 3.960 -0.000 0.000 0.268 477 G C -1.422 173.446 174.900 -0.053 0.000 1.312 477 G CA -0.626 44.477 45.100 0.005 0.000 1.050 477 G HN 0.172 nan 8.290 nan 0.000 0.474 478 A N -0.221 122.449 122.820 -0.249 0.000 2.496 478 A HA 0.520 4.840 4.320 -0.000 0.000 0.278 478 A C 0.059 177.574 177.584 -0.115 0.000 1.137 478 A CA 0.803 52.508 52.037 -0.553 0.000 0.805 478 A CB -0.036 18.058 19.000 -1.511 0.000 1.077 478 A HN 2.022 nan 8.150 nan 0.000 0.513 479 L N 3.679 125.007 121.223 0.175 0.000 2.329 479 L HA 0.765 5.105 4.340 -0.000 0.000 0.279 479 L C 0.049 177.161 176.870 0.403 0.000 1.014 479 L CA 0.240 55.250 54.840 0.283 0.000 0.814 479 L CB 1.996 44.082 42.059 0.045 0.000 1.257 479 L HN 0.667 nan 8.230 nan 0.000 0.424 480 S N 2.418 118.361 115.700 0.405 0.000 2.575 480 S HA 0.600 5.070 4.470 -0.000 0.000 0.278 480 S C -0.975 173.727 174.600 0.171 0.000 1.139 480 S CA -0.753 57.505 58.200 0.096 0.000 0.954 480 S CB 0.900 64.123 63.200 0.038 0.000 1.054 480 S HN 0.775 nan 8.310 nan 0.000 0.483 481 H N 0.750 119.587 119.070 -0.388 0.000 2.469 481 H HA 0.505 5.060 4.556 -0.000 0.000 0.342 481 H C -1.506 173.402 175.328 -0.702 0.000 1.115 481 H CA -0.727 55.138 56.048 -0.306 0.000 1.204 481 H CB 1.304 30.995 29.762 -0.120 0.000 1.492 481 H HN 0.629 nan 8.280 nan 0.000 0.499 482 W N 3.702 124.698 121.300 -0.506 0.000 2.781 482 W HA 0.481 5.141 4.660 -0.000 0.000 0.333 482 W C -0.833 175.334 176.519 -0.586 0.000 1.047 482 W CA -0.549 56.511 57.345 -0.474 0.000 1.236 482 W CB 1.207 30.387 29.460 -0.467 0.000 1.394 482 W HN 0.311 nan 8.180 nan 0.000 0.466 483 I N 3.638 124.128 120.570 -0.133 0.000 2.509 483 I HA 0.509 4.678 4.170 -0.000 0.000 0.293 483 I C -0.436 175.762 176.117 0.135 0.000 1.020 483 I CA -1.183 60.048 61.300 -0.114 0.000 1.088 483 I CB 1.109 39.034 38.000 -0.124 0.000 1.267 483 I HN 0.295 nan 8.210 nan 0.000 0.430 484 R N 7.951 128.524 120.500 0.122 0.000 2.295 484 R HA 0.548 4.888 4.340 -0.000 0.000 0.324 484 R C -1.086 175.261 176.300 0.079 0.000 0.968 484 R CA -0.652 55.501 56.100 0.089 0.000 0.837 484 R CB 1.524 31.874 30.300 0.083 0.000 1.133 484 R HN 0.566 nan 8.270 nan 0.000 0.450 485 I N 2.423 123.028 120.570 0.058 0.000 2.359 485 I HA 0.356 4.525 4.170 -0.000 0.000 0.294 485 I C 0.185 176.328 176.117 0.043 0.000 0.987 485 I CA -0.363 60.974 61.300 0.061 0.000 1.225 485 I CB 1.375 39.414 38.000 0.066 0.000 1.366 485 I HN 0.240 nan 8.210 nan 0.000 0.466 486 K N 3.877 124.304 120.400 0.044 0.000 2.535 486 K HA 0.468 4.788 4.320 -0.000 0.000 0.251 486 K C 0.113 176.734 176.600 0.034 0.000 0.942 486 K CA -0.374 55.932 56.287 0.033 0.000 0.798 486 K CB 1.862 34.378 32.500 0.026 0.000 1.267 486 K HN 0.811 nan 8.250 nan 0.000 0.434 487 G N 3.938 112.756 108.800 0.030 0.000 2.273 487 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.280 487 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.280 487 G C 0.072 174.996 174.900 0.039 0.000 1.047 487 G CA 0.877 45.995 45.100 0.030 0.000 0.869 487 G HN 0.867 nan 8.290 nan 0.000 0.502 488 K N -2.520 117.909 120.400 0.049 0.000 3.349 488 K HA -0.223 4.096 4.320 -0.000 0.000 0.310 488 K C 0.828 177.471 176.600 0.071 0.000 1.267 488 K CA 1.914 58.240 56.287 0.066 0.000 0.920 488 K CB -0.630 31.908 32.500 0.064 0.000 1.240 488 K HN 0.532 nan 8.250 nan 0.000 0.453 489 K N 0.365 120.801 120.400 0.060 0.000 2.352 489 K HA 0.459 4.779 4.320 -0.000 0.000 0.240 489 K C 0.270 176.908 176.600 0.064 0.000 1.017 489 K CA -0.906 55.414 56.287 0.056 0.000 0.851 489 K CB 1.011 33.534 32.500 0.039 0.000 1.261 489 K HN -0.002 nan 8.250 nan 0.000 0.451 490 I N 1.980 122.587 120.570 0.061 0.000 2.578 490 I HA -0.094 4.075 4.170 -0.000 0.000 0.286 490 I C 1.087 177.246 176.117 0.070 0.000 1.126 490 I CA 0.410 61.762 61.300 0.087 0.000 1.380 490 I CB 0.212 38.260 38.000 0.080 0.000 1.408 490 I HN 0.579 nan 8.210 nan 0.000 0.532 491 D N 4.522 124.969 120.400 0.079 0.000 2.277 491 D HA -0.006 4.634 4.640 -0.000 0.000 0.209 491 D C 0.232 176.579 176.300 0.078 0.000 0.970 491 D CA 0.894 54.932 54.000 0.063 0.000 0.874 491 D CB 0.428 41.259 40.800 0.051 0.000 0.982 491 D HN 0.468 nan 8.370 nan 0.000 0.504 492 N N -0.971 117.795 118.700 0.110 0.000 2.446 492 N HA 0.262 5.002 4.740 -0.000 0.000 0.272 492 N C -2.194 173.429 175.510 0.189 0.000 1.127 492 N CA -0.580 52.547 53.050 0.128 0.000 0.896 492 N CB 0.967 39.516 38.487 0.104 0.000 1.658 492 N HN -0.081 nan 8.380 nan 0.000 0.483 493 F N 2.198 122.172 119.950 0.041 0.000 2.617 493 F HA 0.454 4.980 4.527 -0.000 0.000 0.325 493 F C -1.167 174.643 175.800 0.016 0.000 1.179 493 F CA -0.369 57.651 58.000 0.033 0.000 0.965 493 F CB 1.312 40.297 39.000 -0.025 0.000 1.232 493 F HN 0.250 nan 8.300 nan 0.000 0.461 494 Q N 5.931 125.777 119.800 0.077 0.000 2.340 494 Q HA 0.508 4.848 4.340 -0.000 0.000 0.268 494 Q C -1.490 174.572 176.000 0.104 0.000 1.031 494 Q CA -0.969 54.893 55.803 0.099 0.000 0.804 494 Q CB 2.973 31.703 28.738 -0.013 0.000 1.286 494 Q HN 0.588 nan 8.270 nan 0.000 0.448 495 L N 1.841 123.086 121.223 0.036 0.000 2.295 495 L HA 0.538 4.878 4.340 -0.000 0.000 0.285 495 L C -0.343 176.543 176.870 0.026 0.000 1.035 495 L CA -0.625 54.151 54.840 -0.107 0.000 0.806 495 L CB 1.712 43.394 42.059 -0.628 0.000 1.214 495 L HN 0.252 nan 8.230 nan 0.000 0.426 496 V N 4.060 124.101 119.914 0.212 0.000 2.409 496 V HA 0.592 4.711 4.120 -0.000 0.000 0.290 496 V C -0.296 175.993 176.094 0.327 0.000 1.017 496 V CA -0.645 61.784 62.300 0.216 0.000 0.841 496 V CB 1.845 33.805 31.823 0.228 0.000 1.003 496 V HN 0.458 nan 8.190 nan 0.000 0.426 497 V N 6.635 126.717 119.914 0.280 0.000 2.815 497 V HA 0.433 4.553 4.120 -0.000 0.000 0.314 497 V C -1.406 174.918 176.094 0.383 0.000 1.064 497 V CA -1.737 60.767 62.300 0.339 0.000 0.952 497 V CB 2.274 34.304 31.823 0.345 0.000 1.020 497 V HN 0.564 nan 8.190 nan 0.000 0.439 498 P HA -0.152 nan 4.420 nan 0.000 0.216 498 P C 1.547 179.042 177.300 0.324 0.000 1.157 498 P CA 1.566 64.867 63.100 0.334 0.000 0.880 498 P CB 0.206 32.017 31.700 0.185 0.000 0.791 499 S N -0.994 114.864 115.700 0.263 0.000 2.447 499 S HA -0.076 4.394 4.470 -0.000 0.000 0.233 499 S C 1.816 176.531 174.600 0.190 0.000 1.006 499 S CA 1.600 59.934 58.200 0.222 0.000 0.957 499 S CB -1.108 62.214 63.200 0.203 0.000 0.773 499 S HN 0.346 nan 8.310 nan 0.000 0.507 500 T N 0.559 115.228 114.554 0.191 0.000 2.737 500 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 500 T C 1.346 176.052 174.700 0.010 0.000 1.038 500 T CA 1.042 63.190 62.100 0.080 0.000 1.144 500 T CB -0.454 68.434 68.868 0.035 0.000 0.866 500 T HN 0.529 nan 8.240 nan 0.000 0.434 501 W N 2.060 123.403 121.300 0.071 0.000 2.333 501 W HA -0.101 4.559 4.660 -0.000 0.000 0.316 501 W C 2.519 179.047 176.519 0.014 0.000 1.215 501 W CA 0.753 58.116 57.345 0.031 0.000 1.278 501 W CB -0.424 29.048 29.460 0.020 0.000 1.154 501 W HN 0.179 nan 8.180 nan 0.000 0.486 502 N N -0.611 118.249 118.700 0.267 0.000 2.207 502 N HA -0.012 4.727 4.740 -0.000 0.000 0.182 502 N C 1.304 176.764 175.510 -0.083 0.000 1.020 502 N CA 1.132 54.254 53.050 0.119 0.000 0.858 502 N CB -0.457 38.166 38.487 0.228 0.000 0.991 502 N HN 0.134 nan 8.380 nan 0.000 0.427 503 L N -0.324 120.891 121.223 -0.013 0.000 2.906 503 L HA 0.379 4.719 4.340 -0.000 0.000 0.255 503 L C 1.121 177.994 176.870 0.005 0.000 1.166 503 L CA -0.333 54.481 54.840 -0.044 0.000 0.977 503 L CB 0.695 42.757 42.059 0.005 0.000 1.313 503 L HN -0.053 nan 8.230 nan 0.000 0.549 504 G N 0.658 109.459 108.800 0.001 0.000 2.683 504 G HA2 0.309 4.269 3.960 -0.000 0.000 0.260 504 G HA3 0.309 4.269 3.960 -0.000 0.000 0.260 504 G C -2.382 172.487 174.900 -0.051 0.000 1.238 504 G CA -0.590 44.498 45.100 -0.020 0.000 0.934 504 G HN -0.113 nan 8.290 nan 0.000 0.534 505 P HA 0.239 nan 4.420 nan 0.000 0.312 505 P C -0.174 177.064 177.300 -0.103 0.000 1.308 505 P CA -0.737 62.245 63.100 -0.197 0.000 0.743 505 P CB 0.847 32.131 31.700 -0.693 0.000 1.364 506 R N -0.983 119.456 120.500 -0.101 0.000 2.734 506 R HA 0.384 4.724 4.340 -0.000 0.000 0.266 506 R C 1.188 177.475 176.300 -0.021 0.000 1.044 506 R CA 0.365 56.365 56.100 -0.167 0.000 1.128 506 R CB -0.563 29.438 30.300 -0.498 0.000 1.010 506 R HN 0.571 nan 8.270 nan 0.000 0.461 507 G N -0.136 108.678 108.800 0.024 0.000 2.531 507 G HA2 0.350 4.310 3.960 -0.000 0.000 0.281 507 G HA3 0.350 4.310 3.960 -0.000 0.000 0.281 507 G C 0.684 175.715 174.900 0.219 0.000 1.382 507 G CA -0.068 45.097 45.100 0.108 0.000 1.045 507 G HN 0.619 nan 8.290 nan 0.000 0.533 508 A N -1.314 121.617 122.820 0.184 0.000 1.978 508 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 508 A C 2.120 179.805 177.584 0.168 0.000 1.170 508 A CA 1.621 53.753 52.037 0.158 0.000 0.636 508 A CB -0.300 18.764 19.000 0.107 0.000 0.810 508 A HN 0.395 nan 8.150 nan 0.000 0.448 509 Q N -1.159 118.726 119.800 0.142 0.000 2.482 509 Q HA 0.160 4.500 4.340 -0.000 0.000 0.209 509 Q C 1.190 177.255 176.000 0.107 0.000 0.961 509 Q CA 0.638 56.506 55.803 0.107 0.000 0.945 509 Q CB -0.518 28.266 28.738 0.076 0.000 1.012 509 Q HN 0.966 nan 8.270 nan 0.000 0.515 510 G N 2.469 111.366 108.800 0.162 0.000 2.198 510 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.260 510 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.260 510 G C -0.437 174.385 174.900 -0.131 0.000 1.025 510 G CA 0.414 45.503 45.100 -0.018 0.000 0.769 510 G HN 0.470 nan 8.290 nan 0.000 0.507 511 D N 0.232 120.591 120.400 -0.068 0.000 2.264 511 D HA 0.409 5.049 4.640 -0.000 0.000 0.250 511 D C 0.479 176.713 176.300 -0.111 0.000 1.113 511 D CA -0.514 53.441 54.000 -0.074 0.000 0.871 511 D CB 1.223 42.013 40.800 -0.017 0.000 1.167 511 D HN 0.272 nan 8.370 nan 0.000 0.447 512 K N 0.944 121.261 120.400 -0.138 0.000 2.469 512 K HA 0.085 4.405 4.320 -0.000 0.000 0.274 512 K C 0.874 177.419 176.600 -0.092 0.000 0.983 512 K CA -0.127 56.070 56.287 -0.150 0.000 0.974 512 K CB 0.477 32.870 32.500 -0.179 0.000 0.913 512 K HN 0.668 nan 8.250 nan 0.000 0.493 513 S N 2.427 118.075 115.700 -0.087 0.000 2.634 513 S HA 0.147 4.617 4.470 -0.000 0.000 0.261 513 S C -1.839 172.717 174.600 -0.073 0.000 1.271 513 S CA -1.236 56.928 58.200 -0.059 0.000 0.985 513 S CB 0.897 64.061 63.200 -0.059 0.000 0.968 513 S HN 0.328 nan 8.310 nan 0.000 0.568 514 P HA -0.087 nan 4.420 nan 0.000 0.215 514 P C 1.712 178.904 177.300 -0.179 0.000 1.153 514 P CA 0.636 63.720 63.100 -0.025 0.000 0.853 514 P CB -0.160 31.602 31.700 0.103 0.000 0.788 515 V N 0.106 119.703 119.914 -0.528 0.000 2.343 515 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 515 V C 2.103 178.067 176.094 -0.217 0.000 1.051 515 V CA 2.027 63.935 62.300 -0.653 0.000 1.036 515 V CB -0.881 30.541 31.823 -0.669 0.000 0.654 515 V HN 0.101 nan 8.190 nan 0.000 0.451 516 E N -0.606 119.495 120.200 -0.166 0.000 2.106 516 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 516 E C 2.138 178.665 176.600 -0.122 0.000 0.984 516 E CA 1.357 57.672 56.400 -0.142 0.000 0.806 516 E CB -0.063 29.533 29.700 -0.174 0.000 0.750 516 E HN 0.643 nan 8.360 nan 0.000 0.458 517 E N 1.050 121.196 120.200 -0.089 0.000 2.072 517 E HA -0.123 4.226 4.350 -0.000 0.000 0.191 517 E C 1.871 178.480 176.600 0.014 0.000 0.985 517 E CA 1.290 57.661 56.400 -0.049 0.000 0.801 517 E CB -0.208 29.473 29.700 -0.031 0.000 0.750 517 E HN 0.210 nan 8.360 nan 0.000 0.452 518 A N 0.483 123.352 122.820 0.082 0.000 1.978 518 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 518 A C 2.247 179.914 177.584 0.140 0.000 1.170 518 A CA 1.408 53.559 52.037 0.189 0.000 0.636 518 A CB -0.710 18.542 19.000 0.421 0.000 0.810 518 A HN 0.371 nan 8.150 nan 0.000 0.448 519 L N 0.048 121.318 121.223 0.078 0.000 2.291 519 L HA -0.012 4.328 4.340 -0.000 0.000 0.214 519 L C 0.072 176.958 176.870 0.026 0.000 1.120 519 L CA -0.211 54.667 54.840 0.063 0.000 0.799 519 L CB -0.299 41.780 42.059 0.033 0.000 0.925 519 L HN 0.249 nan 8.230 nan 0.000 0.446 520 I N 0.909 121.475 120.570 -0.007 0.000 2.618 520 I HA 0.054 4.224 4.170 -0.000 0.000 0.284 520 I C 1.471 177.582 176.117 -0.009 0.000 1.146 520 I CA 0.894 62.178 61.300 -0.026 0.000 1.425 520 I CB -0.324 37.644 38.000 -0.052 0.000 1.383 520 I HN 0.350 nan 8.210 nan 0.000 0.562 521 G N 4.415 113.208 108.800 -0.012 0.000 2.176 521 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.253 521 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.253 521 G C 0.477 175.359 174.900 -0.030 0.000 0.979 521 G CA 0.120 45.209 45.100 -0.018 0.000 0.641 521 G HN 0.602 nan 8.290 nan 0.000 0.530 522 T N 4.180 118.729 114.554 -0.008 0.000 2.817 522 T HA 0.442 4.792 4.350 -0.000 0.000 0.295 522 T C -1.704 173.001 174.700 0.010 0.000 0.958 522 T CA 0.073 62.166 62.100 -0.013 0.000 1.157 522 T CB 1.623 70.533 68.868 0.069 0.000 0.898 522 T HN 0.314 nan 8.240 nan 0.000 0.536 523 P HA 0.322 nan 4.420 nan 0.000 0.275 523 P C -0.823 176.541 177.300 0.107 0.000 1.228 523 P CA -0.458 62.666 63.100 0.039 0.000 0.786 523 P CB 0.755 32.465 31.700 0.018 0.000 0.927 524 I N 2.127 122.768 120.570 0.119 0.000 2.448 524 I HA 0.186 4.356 4.170 -0.000 0.000 0.281 524 I C 1.292 177.480 176.117 0.119 0.000 1.027 524 I CA -0.804 60.573 61.300 0.128 0.000 1.111 524 I CB 0.922 38.993 38.000 0.119 0.000 1.236 524 I HN 0.367 nan 8.210 nan 0.000 0.452 525 A N 4.308 127.215 122.820 0.144 0.000 1.968 525 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 525 A C 0.633 178.231 177.584 0.022 0.000 1.169 525 A CA 1.326 53.433 52.037 0.117 0.000 0.638 525 A CB -0.049 19.066 19.000 0.191 0.000 0.812 525 A HN 0.678 nan 8.150 nan 0.000 0.446 526 D N -2.280 118.110 120.400 -0.017 0.000 2.365 526 D HA 0.235 4.875 4.640 -0.000 0.000 0.235 526 D C -2.366 173.837 176.300 -0.162 0.000 1.368 526 D CA -1.559 52.365 54.000 -0.126 0.000 1.001 526 D CB 1.515 42.160 40.800 -0.259 0.000 1.364 526 D HN -0.062 nan 8.370 nan 0.000 0.577 527 P HA -0.149 nan 4.420 nan 0.000 0.220 527 P C 1.224 178.316 177.300 -0.347 0.000 1.148 527 P CA 0.678 63.528 63.100 -0.417 0.000 0.803 527 P CB 0.616 31.681 31.700 -1.058 0.000 0.782 528 K N 0.429 120.654 120.400 -0.291 0.000 2.209 528 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 528 K C 0.970 177.417 176.600 -0.256 0.000 1.048 528 K CA 1.069 57.227 56.287 -0.214 0.000 0.940 528 K CB -0.070 32.335 32.500 -0.158 0.000 0.729 528 K HN 0.062 nan 8.250 nan 0.000 0.451 529 R N 0.382 120.672 120.500 -0.349 0.000 2.629 529 R HA 0.196 4.536 4.340 -0.000 0.000 0.277 529 R C -2.476 173.462 176.300 -0.604 0.000 1.637 529 R CA -1.309 54.336 56.100 -0.758 0.000 1.663 529 R CB 1.410 31.441 30.300 -0.450 0.000 1.228 529 R HN 0.021 nan 8.270 nan 0.000 0.632 530 P HA 0.003 nan 4.420 nan 0.000 0.231 530 P C 0.889 178.211 177.300 0.036 0.000 1.811 530 P CA 0.033 63.078 63.100 -0.092 0.000 1.051 530 P CB 0.859 32.547 31.700 -0.021 0.000 1.951 531 V N 2.442 122.370 119.914 0.024 0.000 2.594 531 V HA -0.247 3.873 4.120 -0.000 0.000 0.253 531 V C 1.873 177.925 176.094 -0.071 0.000 1.069 531 V CA 2.068 64.407 62.300 0.065 0.000 1.082 531 V CB -0.624 31.135 31.823 -0.107 0.000 0.680 531 V HN 0.181 nan 8.190 nan 0.000 0.469 532 E N 0.288 120.511 120.200 0.039 0.000 2.153 532 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 532 E C 1.961 178.697 176.600 0.227 0.000 0.988 532 E CA 1.717 58.252 56.400 0.224 0.000 0.811 532 E CB -0.304 29.645 29.700 0.414 0.000 0.746 532 E HN 0.664 nan 8.360 nan 0.000 0.466 533 I N 0.527 121.179 120.570 0.137 0.000 2.163 533 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 533 I C 2.092 178.222 176.117 0.021 0.000 1.085 533 I CA 1.094 62.457 61.300 0.105 0.000 1.347 533 I CB -0.292 37.763 38.000 0.091 0.000 1.044 533 I HN 0.118 nan 8.210 nan 0.000 0.408 534 L N 0.042 121.230 121.223 -0.058 0.000 2.042 534 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 534 L C 2.762 179.497 176.870 -0.226 0.000 1.076 534 L CA 1.422 56.101 54.840 -0.268 0.000 0.749 534 L CB -0.700 41.238 42.059 -0.202 0.000 0.893 534 L HN 0.194 nan 8.230 nan 0.000 0.432 535 R N -0.617 119.747 120.500 -0.226 0.000 2.083 535 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 535 R C 2.360 178.728 176.300 0.115 0.000 1.137 535 R CA 2.025 57.922 56.100 -0.338 0.000 0.951 535 R CB -0.579 29.004 30.300 -1.194 0.000 0.851 535 R HN 0.311 nan 8.270 nan 0.000 0.434 536 T N 0.437 115.128 114.554 0.229 0.000 2.770 536 T HA -0.060 4.290 4.350 -0.000 0.000 0.263 536 T C 1.964 176.893 174.700 0.382 0.000 1.039 536 T CA 1.105 63.438 62.100 0.387 0.000 1.142 536 T CB -0.065 69.061 68.868 0.429 0.000 0.868 536 T HN -0.025 nan 8.240 nan 0.000 0.435 537 V N 1.202 121.244 119.914 0.214 0.000 2.255 537 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 537 V C 2.158 178.387 176.094 0.225 0.000 1.051 537 V CA 1.869 64.270 62.300 0.169 0.000 1.018 537 V CB -0.761 31.059 31.823 -0.006 0.000 0.641 537 V HN 0.655 nan 8.190 nan 0.000 0.445 538 H N -0.156 118.997 119.070 0.139 0.000 2.422 538 H HA -0.126 4.430 4.556 -0.000 0.000 0.298 538 H C 2.286 177.557 175.328 -0.096 0.000 1.098 538 H CA 1.027 57.094 56.048 0.031 0.000 1.315 538 H CB -0.142 29.583 29.762 -0.063 0.000 1.382 538 H HN 0.478 nan 8.280 nan 0.000 0.523 539 A N 0.725 123.593 122.820 0.080 0.000 1.978 539 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 539 A C 1.697 179.285 177.584 0.007 0.000 1.170 539 A CA 1.360 53.446 52.037 0.080 0.000 0.636 539 A CB -0.790 18.348 19.000 0.229 0.000 0.810 539 A HN 0.359 nan 8.150 nan 0.000 0.448 540 F N -0.591 119.412 119.950 0.089 0.000 2.748 540 F HA 0.074 4.601 4.527 -0.000 0.000 0.299 540 F C 0.742 176.555 175.800 0.022 0.000 1.154 540 F CA 0.725 58.768 58.000 0.072 0.000 1.446 540 F CB -0.027 39.033 39.000 0.100 0.000 1.112 540 F HN 0.291 nan 8.300 nan 0.000 0.584 541 D N 0.096 120.576 120.400 0.134 0.000 2.828 541 D HA -0.150 4.490 4.640 -0.000 0.000 0.241 541 D C -2.364 174.035 176.300 0.165 0.000 1.142 541 D CA -0.163 53.837 54.000 0.000 0.000 0.755 541 D CB -0.369 40.239 40.800 -0.319 0.000 1.014 541 D HN 0.118 nan 8.370 nan 0.000 0.420 545 A N 0.913 123.803 122.820 0.117 0.000 1.883 545 A HA -0.234 4.085 4.320 -0.000 0.000 0.217 545 A C 2.465 180.140 177.584 0.152 0.000 1.186 545 A CA 2.558 54.659 52.037 0.106 0.000 0.624 545 A CB -1.126 17.926 19.000 0.087 0.000 0.822 545 A HN 0.518 nan 8.150 nan 0.000 0.444 546 C N -1.205 118.217 119.300 0.203 0.000 2.393 546 C HA -0.091 4.369 4.460 -0.000 0.000 0.276 546 C C 3.042 178.262 174.990 0.384 0.000 1.215 546 C CA 1.117 60.312 59.018 0.296 0.000 1.743 546 C CB -1.619 26.321 27.740 0.333 0.000 2.044 546 C HN 0.717 nan 8.230 nan 0.000 0.464 547 G N -0.833 108.145 108.800 0.296 0.000 2.422 547 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.218 547 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.218 547 G C 1.563 176.593 174.900 0.216 0.000 1.140 547 G CA 1.415 46.683 45.100 0.280 0.000 0.775 547 G HN 0.451 nan 8.290 nan 0.000 0.545 548 V N 1.278 121.262 119.914 0.116 0.000 2.575 548 V HA 0.119 4.239 4.120 -0.000 0.000 0.242 548 V C 1.169 176.894 176.094 -0.616 0.000 1.045 548 V CA 0.742 62.991 62.300 -0.086 0.000 1.065 548 V CB -0.734 31.168 31.823 0.132 0.000 0.717 548 V HN 0.757 nan 8.190 nan 0.000 0.467 549 H N 0.000 119.067 119.070 -0.004 0.000 2.539 549 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 549 H CA 0.000 55.973 56.048 -0.125 0.000 1.023 549 H CB 0.000 29.698 29.762 -0.106 0.000 1.292 549 H HN 0.000 nan 8.280 nan 0.000 0.496