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 3fty_1_A DATA FIRST_RESID 4 DATA SEQUENCE VDTCSLASPA SVCRTKHLHL RCSVDFTRRT LTGTAALTVQ SQEDNLRSLV DATA SEQUENCE LDTKDLTIEK VVINGQEVKY ALGERQSYKG SPMEISLPIA LSKNQEIVIE DATA SEQUENCE ISFETSPKSS ALQWLTPEQT SGKEHPYLFS QCQAIHCRAI LPCQDTPSVK DATA SEQUENCE LTYTAEVSVP KELVALMSAI RDGETPDPED PSRKIYKFIQ KVPIPCYLIA DATA SEQUENCE LVVGALESRQ IGPRTLVWSE KEQVEKSAYE FSETESMLKI AEDLGGPYVW DATA SEQUENCE GQYDLLVLPP SFPYGGMENP CLTFVTPTLL AGDKSLSNVI AHEISHSWTG DATA SEQUENCE NLVTNKTWDH FWLNEGHTVY LERHICGRLF GEKFRHFNAL GGWGELQNSV DATA SEQUENCE KTFGETHPFT KLVVDLTDID PDVAYSSVPY EKGFALLFYL EQLLGGPEIF DATA SEQUENCE LGFLKAYVEK FSYKSITTDD WKDFLYSYFK DKVDVLNQVD WNAWLYSPGL DATA SEQUENCE PPIKPNYDMT LTNACIALSQ RWITAKEDDL NSFNATDLKD LSSHQLNEFL DATA SEQUENCE AQTLQRAPLP LGHIKRMQEV YNFNAINNSE IRFRWLRLCI QSKWEDAIPL DATA SEQUENCE ALKMATEQGR MKFTRPLFKD LAAFDKSHDQ AVRTYQEHKA SMHPVTAMLV DATA SEQUENCE GKDLKV 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.125 176.094 0.051 0.000 1.182 4 V CA 0.000 62.325 62.300 0.043 0.000 1.235 4 V CB 0.000 31.846 31.823 0.039 0.000 1.184 5 D N 4.514 124.939 120.400 0.042 0.000 2.393 5 D HA 0.285 4.922 4.640 -0.006 0.000 0.232 5 D C 1.392 177.733 176.300 0.067 0.000 1.192 5 D CA 0.581 54.611 54.000 0.050 0.000 0.882 5 D CB 1.736 42.553 40.800 0.028 0.000 1.038 5 D HN 0.935 nan 8.370 nan 0.000 0.499 6 T N -0.180 114.423 114.554 0.082 0.000 3.160 6 T HA -0.051 4.295 4.350 -0.006 0.000 0.257 6 T C 1.613 176.380 174.700 0.111 0.000 1.147 6 T CA 0.101 62.252 62.100 0.085 0.000 1.064 6 T CB -0.389 68.529 68.868 0.083 0.000 0.949 6 T HN 0.410 nan 8.240 nan 0.000 0.526 7 C N 1.118 120.504 119.300 0.143 0.000 2.799 7 C HA 0.508 4.964 4.460 -0.006 0.000 0.267 7 C C 1.288 176.352 174.990 0.122 0.000 1.257 7 C CA -0.681 58.440 59.018 0.171 0.000 1.702 7 C CB -0.966 26.922 27.740 0.248 0.000 1.934 7 C HN 0.609 nan 8.230 nan 0.000 0.594 8 S N -0.069 115.686 115.700 0.091 0.000 2.503 8 S HA 0.639 5.106 4.470 -0.006 0.000 0.301 8 S C 0.165 174.782 174.600 0.030 0.000 1.087 8 S CA -0.511 57.725 58.200 0.060 0.000 1.042 8 S CB 0.699 63.936 63.200 0.063 0.000 1.043 8 S HN 0.410 nan 8.310 nan 0.000 0.489 9 L N 2.920 124.149 121.223 0.011 0.000 2.640 9 L HA 0.400 4.737 4.340 -0.006 0.000 0.230 9 L C 1.140 178.012 176.870 0.004 0.000 1.123 9 L CA -0.237 54.603 54.840 0.000 0.000 0.900 9 L CB -0.374 41.675 42.059 -0.016 0.000 1.146 9 L HN 0.674 nan 8.230 nan 0.000 0.484 10 A N -0.087 122.738 122.820 0.009 0.000 2.287 10 A HA 0.441 4.758 4.320 -0.006 0.000 0.273 10 A C 0.575 178.165 177.584 0.010 0.000 1.091 10 A CA -0.235 51.806 52.037 0.007 0.000 0.817 10 A CB 0.339 19.342 19.000 0.005 0.000 1.069 10 A HN 0.180 nan 8.150 nan 0.000 0.492 11 S N 2.503 118.208 115.700 0.009 0.000 2.546 11 S HA 0.263 4.729 4.470 -0.006 0.000 0.290 11 S C -2.070 172.537 174.600 0.010 0.000 1.290 11 S CA -0.438 57.768 58.200 0.010 0.000 1.069 11 S CB -0.205 63.001 63.200 0.010 0.000 0.846 11 S HN 0.616 nan 8.310 nan 0.000 0.495 12 P HA 0.199 nan 4.420 nan 0.000 0.274 12 P C 0.450 177.754 177.300 0.008 0.000 1.246 12 P CA -0.415 62.691 63.100 0.010 0.000 0.795 12 P CB 0.528 32.235 31.700 0.012 0.000 1.006 13 A N 1.493 124.317 122.820 0.006 0.000 2.024 13 A HA -0.180 4.136 4.320 -0.006 0.000 0.220 13 A C 2.094 179.681 177.584 0.006 0.000 1.164 13 A CA 2.218 54.258 52.037 0.005 0.000 0.643 13 A CB -1.694 17.306 19.000 0.001 0.000 0.806 13 A HN 0.654 nan 8.150 nan 0.000 0.451 14 S N -1.182 114.522 115.700 0.006 0.000 2.515 14 S HA 0.025 4.492 4.470 -0.006 0.000 0.231 14 S C 1.462 176.067 174.600 0.008 0.000 0.987 14 S CA 1.092 59.296 58.200 0.007 0.000 0.936 14 S CB -0.192 63.013 63.200 0.008 0.000 0.766 14 S HN 0.231 nan 8.310 nan 0.000 0.528 15 V N 0.914 120.833 119.914 0.008 0.000 2.490 15 V HA 0.239 4.356 4.120 -0.006 0.000 0.238 15 V C 1.191 177.290 176.094 0.009 0.000 1.056 15 V CA 0.774 63.079 62.300 0.009 0.000 1.075 15 V CB 0.065 31.894 31.823 0.010 0.000 0.746 15 V HN 0.910 nan 8.190 nan 0.000 0.479 16 C N -0.295 119.010 119.300 0.009 0.000 3.239 16 C HA 0.786 5.242 4.460 -0.006 0.000 0.317 16 C C -0.847 174.150 174.990 0.010 0.000 1.310 16 C CA -1.283 57.741 59.018 0.010 0.000 1.371 16 C CB 1.598 29.345 27.740 0.011 0.000 1.714 16 C HN 0.431 nan 8.230 nan 0.000 0.473 17 R N 0.997 121.504 120.500 0.012 0.000 2.561 17 R HA 0.632 4.969 4.340 -0.006 0.000 0.297 17 R C -0.701 175.611 176.300 0.019 0.000 0.969 17 R CA -0.292 55.816 56.100 0.014 0.000 0.879 17 R CB 2.207 32.514 30.300 0.013 0.000 1.178 17 R HN 0.851 nan 8.270 nan 0.000 0.445 18 T N 3.773 118.339 114.554 0.020 0.000 2.834 18 T HA 0.085 4.431 4.350 -0.006 0.000 0.298 18 T C 0.976 175.702 174.700 0.043 0.000 0.966 18 T CA -0.279 61.838 62.100 0.028 0.000 1.141 18 T CB 0.761 69.639 68.868 0.016 0.000 0.905 18 T HN 0.292 nan 8.240 nan 0.000 0.535 19 K N 1.655 122.094 120.400 0.065 0.000 2.287 19 K HA 0.144 4.460 4.320 -0.006 0.000 0.199 19 K C 0.530 177.227 176.600 0.161 0.000 1.061 19 K CA 0.650 56.987 56.287 0.084 0.000 0.976 19 K CB 0.188 32.729 32.500 0.067 0.000 0.898 19 K HN 0.744 nan 8.250 nan 0.000 0.492 20 H N -0.960 118.137 119.070 0.046 0.000 3.046 20 H HA 0.475 5.027 4.556 -0.006 0.000 0.363 20 H C -1.963 173.420 175.328 0.092 0.000 1.203 20 H CA -1.014 55.080 56.048 0.077 0.000 1.169 20 H CB 1.443 31.246 29.762 0.069 0.000 1.851 20 H HN -0.083 nan 8.280 nan 0.000 0.546 21 L N 4.350 125.335 121.223 -0.398 0.000 2.325 21 L HA 0.363 4.700 4.340 -0.006 0.000 0.281 21 L C -1.427 175.282 176.870 -0.269 0.000 1.004 21 L CA -0.356 54.353 54.840 -0.217 0.000 0.823 21 L CB 1.145 43.105 42.059 -0.164 0.000 1.236 21 L HN 0.808 nan 8.230 nan 0.000 0.415 22 H N 5.770 124.811 119.070 -0.048 0.000 2.556 22 H HA 0.388 4.940 4.556 -0.006 0.000 0.310 22 H C -1.525 173.846 175.328 0.071 0.000 1.057 22 H CA -0.731 55.360 56.048 0.072 0.000 1.264 22 H CB 1.665 31.536 29.762 0.181 0.000 1.404 22 H HN 0.684 nan 8.280 nan 0.000 0.462 23 L N 6.313 127.325 121.223 -0.353 0.000 2.287 23 L HA 0.387 4.723 4.340 -0.006 0.000 0.287 23 L C -0.581 176.099 176.870 -0.317 0.000 1.022 23 L CA -0.428 54.277 54.840 -0.224 0.000 0.814 23 L CB 1.037 43.025 42.059 -0.119 0.000 1.217 23 L HN 0.629 nan 8.230 nan 0.000 0.420 24 R N 5.487 125.887 120.500 -0.167 0.000 2.435 24 R HA 0.709 5.046 4.340 -0.006 0.000 0.308 24 R C -1.438 174.832 176.300 -0.049 0.000 0.975 24 R CA -0.399 55.648 56.100 -0.087 0.000 0.867 24 R CB 0.810 31.103 30.300 -0.011 0.000 1.171 24 R HN 0.948 nan 8.270 nan 0.000 0.470 25 C N 0.350 119.631 119.300 -0.032 0.000 3.241 25 C HA 0.781 5.238 4.460 -0.006 0.000 0.312 25 C C -0.766 174.212 174.990 -0.021 0.000 1.350 25 C CA -0.904 58.077 59.018 -0.062 0.000 1.415 25 C CB 1.721 29.424 27.740 -0.061 0.000 1.770 25 C HN 0.712 nan 8.230 nan 0.000 0.466 26 S N 0.207 115.883 115.700 -0.040 0.000 2.513 26 S HA 0.751 5.218 4.470 -0.006 0.000 0.299 26 S C -1.002 173.595 174.600 -0.005 0.000 1.087 26 S CA -0.351 57.849 58.200 -0.001 0.000 1.012 26 S CB 1.391 64.590 63.200 -0.002 0.000 1.044 26 S HN 1.037 nan 8.310 nan 0.000 0.485 27 V N 4.609 124.533 119.914 0.017 0.000 2.334 27 V HA 0.318 4.434 4.120 -0.006 0.000 0.267 27 V C -0.228 175.855 176.094 -0.019 0.000 1.040 27 V CA -0.614 61.672 62.300 -0.022 0.000 0.866 27 V CB 1.070 32.820 31.823 -0.121 0.000 1.019 27 V HN 0.836 nan 8.190 nan 0.000 0.468 28 D N 4.113 124.499 120.400 -0.023 0.000 2.456 28 D HA 0.270 4.906 4.640 -0.006 0.000 0.219 28 D C 0.664 176.871 176.300 -0.154 0.000 1.126 28 D CA -0.369 53.606 54.000 -0.042 0.000 0.890 28 D CB 0.720 41.483 40.800 -0.062 0.000 1.025 28 D HN 0.360 nan 8.370 nan 0.000 0.511 29 F N 0.947 120.934 119.950 0.062 0.000 2.293 29 F HA -0.133 4.390 4.527 -0.006 0.000 0.300 29 F C 2.682 178.414 175.800 -0.114 0.000 1.086 29 F CA 1.317 59.333 58.000 0.026 0.000 1.375 29 F CB -0.282 38.815 39.000 0.162 0.000 1.045 29 F HN 0.388 nan 8.300 nan 0.000 0.516 30 T N -1.862 112.735 114.554 0.072 0.000 2.857 30 T HA -0.118 4.228 4.350 -0.006 0.000 0.266 30 T C 1.852 176.488 174.700 -0.107 0.000 1.048 30 T CA 0.948 63.047 62.100 -0.002 0.000 1.139 30 T CB -0.261 68.614 68.868 0.011 0.000 0.874 30 T HN 0.252 nan 8.240 nan 0.000 0.455 31 R N 0.446 120.838 120.500 -0.179 0.000 2.362 31 R HA 0.373 4.709 4.340 -0.006 0.000 0.227 31 R C 0.311 176.336 176.300 -0.459 0.000 0.905 31 R CA -0.328 55.625 56.100 -0.244 0.000 1.067 31 R CB 0.175 30.371 30.300 -0.172 0.000 1.078 31 R HN 0.273 nan 8.270 nan 0.000 0.516 32 R N 1.177 121.197 120.500 -0.801 0.000 3.416 32 R HA -0.146 4.190 4.340 -0.006 0.000 0.263 32 R C -0.582 175.016 176.300 -1.170 0.000 1.053 32 R CA 1.211 56.238 56.100 -1.790 0.000 0.705 32 R CB -2.339 27.073 30.300 -1.480 0.000 1.124 32 R HN 0.379 nan 8.270 nan 0.000 0.444 33 T N -2.570 111.639 114.554 -0.576 0.000 2.907 33 T HA 0.676 5.023 4.350 -0.006 0.000 0.292 33 T C -0.183 174.578 174.700 0.101 0.000 1.043 33 T CA -1.119 60.924 62.100 -0.095 0.000 1.003 33 T CB 2.528 71.334 68.868 -0.102 0.000 1.084 33 T HN 0.200 nan 8.240 nan 0.000 0.483 34 L N 1.721 123.039 121.223 0.158 0.000 2.307 34 L HA 0.705 5.042 4.340 -0.006 0.000 0.284 34 L C -0.606 176.209 176.870 -0.091 0.000 1.023 34 L CA -0.081 54.801 54.840 0.071 0.000 0.810 34 L CB 1.684 43.812 42.059 0.115 0.000 1.231 34 L HN 0.928 nan 8.230 nan 0.000 0.423 35 T N 3.883 118.325 114.554 -0.186 0.000 2.848 35 T HA 0.864 5.210 4.350 -0.006 0.000 0.285 35 T C -0.041 174.408 174.700 -0.419 0.000 0.995 35 T CA 0.005 61.905 62.100 -0.333 0.000 0.970 35 T CB 1.710 70.464 68.868 -0.190 0.000 0.976 35 T HN 0.977 nan 8.240 nan 0.000 0.441 36 G N 1.811 110.206 108.800 -0.675 0.000 2.513 36 G HA2 0.469 4.425 3.960 -0.006 0.000 0.182 36 G HA3 0.469 4.425 3.960 -0.006 0.000 0.182 36 G C -1.059 173.586 174.900 -0.425 0.000 1.190 36 G CA -0.081 44.755 45.100 -0.440 0.000 0.987 36 G HN 0.981 nan 8.290 nan 0.000 0.479 37 T N -1.972 112.503 114.554 -0.131 0.000 2.886 37 T HA 0.798 5.144 4.350 -0.006 0.000 0.292 37 T C -0.452 174.382 174.700 0.224 0.000 1.012 37 T CA 0.308 62.459 62.100 0.086 0.000 0.982 37 T CB 1.854 70.759 68.868 0.061 0.000 1.018 37 T HN 1.990 nan 8.240 nan 0.000 0.451 38 A N 2.216 125.216 122.820 0.301 0.000 2.277 38 A HA 0.807 5.123 4.320 -0.006 0.000 0.318 38 A C 0.301 177.943 177.584 0.096 0.000 1.339 38 A CA -0.873 51.258 52.037 0.157 0.000 0.875 38 A CB 0.075 19.093 19.000 0.030 0.000 1.158 38 A HN 1.419 nan 8.150 nan 0.000 0.514 39 A N 3.908 126.794 122.820 0.109 0.000 2.280 39 A HA 0.613 4.929 4.320 -0.006 0.000 0.320 39 A C -0.324 177.322 177.584 0.104 0.000 1.366 39 A CA -0.321 51.787 52.037 0.118 0.000 0.938 39 A CB -0.158 18.946 19.000 0.174 0.000 1.157 39 A HN 0.799 nan 8.150 nan 0.000 0.536 40 L N 2.864 124.124 121.223 0.062 0.000 2.260 40 L HA 0.297 4.634 4.340 -0.006 0.000 0.289 40 L C 0.143 177.055 176.870 0.070 0.000 1.057 40 L CA -0.323 54.547 54.840 0.050 0.000 0.811 40 L CB 1.221 43.287 42.059 0.011 0.000 1.184 40 L HN 0.569 nan 8.230 nan 0.000 0.429 41 T N 3.275 117.891 114.554 0.103 0.000 2.727 41 T HA 0.328 4.674 4.350 -0.006 0.000 0.295 41 T C 0.125 174.863 174.700 0.064 0.000 0.915 41 T CA -0.271 61.884 62.100 0.091 0.000 1.066 41 T CB 0.916 69.858 68.868 0.123 0.000 0.891 41 T HN 0.210 nan 8.240 nan 0.000 0.516 42 V N 4.464 124.404 119.914 0.043 0.000 2.495 42 V HA 0.413 4.530 4.120 -0.006 0.000 0.298 42 V C 0.022 176.130 176.094 0.024 0.000 1.031 42 V CA -0.912 61.407 62.300 0.030 0.000 0.871 42 V CB 1.795 33.631 31.823 0.023 0.000 0.988 42 V HN 0.779 nan 8.190 nan 0.000 0.432 43 Q N 2.664 122.477 119.800 0.020 0.000 2.325 43 Q HA 0.408 4.744 4.340 -0.006 0.000 0.262 43 Q C -0.103 175.904 176.000 0.011 0.000 0.968 43 Q CA -0.223 55.589 55.803 0.014 0.000 0.877 43 Q CB 1.594 30.339 28.738 0.011 0.000 1.253 43 Q HN 0.801 nan 8.270 nan 0.000 0.448 44 S N 2.863 118.569 115.700 0.010 0.000 2.549 44 S HA 0.028 4.494 4.470 -0.006 0.000 0.283 44 S C 0.520 175.124 174.600 0.007 0.000 1.320 44 S CA -0.027 58.178 58.200 0.009 0.000 1.058 44 S CB 0.646 63.852 63.200 0.009 0.000 0.882 44 S HN 0.699 nan 8.310 nan 0.000 0.498 45 Q N 2.467 122.271 119.800 0.007 0.000 2.282 45 Q HA 0.341 4.677 4.340 -0.006 0.000 0.206 45 Q C -0.185 175.819 176.000 0.006 0.000 0.878 45 Q CA 0.387 56.194 55.803 0.006 0.000 0.944 45 Q CB 0.439 29.181 28.738 0.006 0.000 1.100 45 Q HN 0.724 nan 8.270 nan 0.000 0.509 46 E N 0.314 120.518 120.200 0.006 0.000 2.312 46 E HA 0.217 4.563 4.350 -0.006 0.000 0.267 46 E C -1.372 175.232 176.600 0.006 0.000 0.894 46 E CA -0.660 55.744 56.400 0.006 0.000 0.773 46 E CB 1.648 31.352 29.700 0.007 0.000 1.241 46 E HN -0.093 nan 8.360 nan 0.000 0.432 47 D N 0.926 121.330 120.400 0.005 0.000 2.382 47 D HA 0.024 4.660 4.640 -0.006 0.000 0.245 47 D C -0.040 176.264 176.300 0.006 0.000 1.120 47 D CA 0.486 54.489 54.000 0.005 0.000 0.890 47 D CB 0.411 41.214 40.800 0.004 0.000 1.201 47 D HN 0.471 nan 8.370 nan 0.000 0.433 48 N N 1.847 120.550 118.700 0.006 0.000 2.740 48 N HA -0.220 4.516 4.740 -0.006 0.000 0.248 48 N C -1.346 174.169 175.510 0.008 0.000 1.062 48 N CA 0.172 53.226 53.050 0.007 0.000 0.704 48 N CB -1.234 37.257 38.487 0.006 0.000 0.968 48 N HN 0.394 nan 8.380 nan 0.000 0.547 49 L N 0.586 121.814 121.223 0.009 0.000 2.361 49 L HA 0.342 4.678 4.340 -0.006 0.000 0.278 49 L C 1.273 178.150 176.870 0.012 0.000 1.113 49 L CA 0.435 55.282 54.840 0.010 0.000 0.849 49 L CB 0.626 42.691 42.059 0.011 0.000 1.155 49 L HN 0.274 nan 8.230 nan 0.000 0.452 50 R N 1.866 122.374 120.500 0.013 0.000 2.419 50 R HA 0.285 4.622 4.340 -0.006 0.000 0.235 50 R C -0.306 176.005 176.300 0.019 0.000 0.899 50 R CA 0.497 56.606 56.100 0.015 0.000 1.048 50 R CB 0.468 30.776 30.300 0.013 0.000 1.182 50 R HN 0.792 nan 8.270 nan 0.000 0.544 51 S N 0.115 115.826 115.700 0.019 0.000 2.625 51 S HA 0.712 5.178 4.470 -0.006 0.000 0.271 51 S C -1.223 173.389 174.600 0.021 0.000 1.161 51 S CA -1.071 57.143 58.200 0.023 0.000 0.820 51 S CB 1.874 65.087 63.200 0.023 0.000 1.137 51 S HN 0.096 nan 8.310 nan 0.000 0.470 52 L N -1.971 119.267 121.223 0.024 0.000 2.671 52 L HA 0.972 5.308 4.340 -0.006 0.000 0.259 52 L C -1.673 175.209 176.870 0.021 0.000 1.021 52 L CA -0.998 53.853 54.840 0.019 0.000 0.871 52 L CB 1.227 43.295 42.059 0.016 0.000 1.472 52 L HN 0.556 nan 8.230 nan 0.000 0.410 53 V N 1.748 121.671 119.914 0.015 0.000 2.604 53 V HA 0.636 4.753 4.120 -0.006 0.000 0.305 53 V C -0.196 175.899 176.094 0.003 0.000 1.043 53 V CA -0.404 61.904 62.300 0.013 0.000 0.888 53 V CB 1.650 33.481 31.823 0.013 0.000 0.995 53 V HN 0.687 nan 8.190 nan 0.000 0.429 54 L N 2.506 123.727 121.223 -0.004 0.000 2.333 54 L HA 0.613 4.949 4.340 -0.006 0.000 0.269 54 L C -0.312 176.544 176.870 -0.023 0.000 1.010 54 L CA -0.870 53.958 54.840 -0.020 0.000 0.818 54 L CB 1.915 43.949 42.059 -0.041 0.000 1.306 54 L HN 0.534 nan 8.230 nan 0.000 0.430 55 D N 1.118 121.501 120.400 -0.029 0.000 2.345 55 D HA 0.335 4.971 4.640 -0.006 0.000 0.247 55 D C -0.033 176.236 176.300 -0.053 0.000 1.108 55 D CA 0.350 54.331 54.000 -0.031 0.000 0.894 55 D CB 1.788 42.575 40.800 -0.021 0.000 1.203 55 D HN 0.632 nan 8.370 nan 0.000 0.430 56 T N -1.382 113.146 114.554 -0.044 0.000 2.841 56 T HA 0.610 4.957 4.350 -0.006 0.000 0.296 56 T C -0.810 173.872 174.700 -0.031 0.000 1.166 56 T CA -1.042 61.025 62.100 -0.054 0.000 1.007 56 T CB 2.741 71.579 68.868 -0.049 0.000 1.253 56 T HN 0.328 nan 8.240 nan 0.000 0.511 57 K N 0.839 121.226 120.400 -0.021 0.000 2.651 57 K HA 0.296 4.612 4.320 -0.006 0.000 0.259 57 K C -1.238 175.373 176.600 0.018 0.000 1.017 57 K CA -0.419 55.870 56.287 0.003 0.000 0.897 57 K CB 0.797 33.306 32.500 0.015 0.000 1.262 57 K HN 0.814 nan 8.250 nan 0.000 0.460 58 D N 2.794 123.207 120.400 0.023 0.000 2.723 58 D HA -0.200 4.436 4.640 -0.006 0.000 0.236 58 D C -0.499 175.828 176.300 0.046 0.000 1.138 58 D CA 1.085 55.104 54.000 0.032 0.000 0.676 58 D CB -0.751 40.071 40.800 0.036 0.000 1.069 58 D HN 0.426 nan 8.370 nan 0.000 0.430 59 L N 0.058 121.307 121.223 0.044 0.000 2.325 59 L HA 0.395 4.731 4.340 -0.006 0.000 0.278 59 L C 0.821 177.739 176.870 0.081 0.000 1.023 59 L CA -0.537 54.349 54.840 0.076 0.000 0.811 59 L CB 1.880 43.965 42.059 0.045 0.000 1.249 59 L HN -0.218 nan 8.230 nan 0.000 0.431 60 T N 3.676 118.292 114.554 0.103 0.000 2.749 60 T HA 0.458 4.805 4.350 -0.006 0.000 0.287 60 T C -0.004 174.759 174.700 0.106 0.000 0.970 60 T CA -0.367 61.785 62.100 0.086 0.000 0.980 60 T CB 0.867 69.770 68.868 0.059 0.000 0.924 60 T HN 0.166 nan 8.240 nan 0.000 0.456 61 I N 3.484 124.110 120.570 0.092 0.000 2.304 61 I HA 0.240 4.407 4.170 -0.006 0.000 0.291 61 I C 1.389 177.549 176.117 0.071 0.000 1.018 61 I CA -0.330 60.998 61.300 0.047 0.000 1.260 61 I CB 1.211 39.164 38.000 -0.078 0.000 1.390 61 I HN 0.825 nan 8.210 nan 0.000 0.475 62 E N 7.095 127.320 120.200 0.042 0.000 2.060 62 E HA -0.025 4.321 4.350 -0.006 0.000 0.189 62 E C 0.221 176.872 176.600 0.084 0.000 0.974 62 E CA 0.899 57.334 56.400 0.059 0.000 0.808 62 E CB 0.631 30.344 29.700 0.022 0.000 0.768 62 E HN 0.701 nan 8.360 nan 0.000 0.453 63 K N -1.341 119.065 120.400 0.010 0.000 2.642 63 K HA 0.391 4.707 4.320 -0.006 0.000 0.290 63 K C -1.670 174.874 176.600 -0.093 0.000 1.006 63 K CA -0.856 55.449 56.287 0.030 0.000 0.869 63 K CB 1.878 34.422 32.500 0.074 0.000 1.499 63 K HN -0.083 nan 8.250 nan 0.000 0.403 64 V N 1.307 121.191 119.914 -0.050 0.000 2.531 64 V HA 0.450 4.567 4.120 -0.006 0.000 0.301 64 V C -1.023 175.090 176.094 0.031 0.000 1.034 64 V CA -0.796 61.470 62.300 -0.056 0.000 0.865 64 V CB 1.718 33.469 31.823 -0.120 0.000 0.995 64 V HN 0.575 nan 8.190 nan 0.000 0.424 65 V N 6.332 126.261 119.914 0.025 0.000 2.487 65 V HA 0.605 4.722 4.120 -0.006 0.000 0.298 65 V C -0.463 175.651 176.094 0.034 0.000 1.028 65 V CA -0.393 61.929 62.300 0.036 0.000 0.860 65 V CB 1.875 33.719 31.823 0.035 0.000 0.991 65 V HN 0.727 nan 8.190 nan 0.000 0.427 66 I N 4.168 124.759 120.570 0.035 0.000 2.533 66 I HA 0.495 4.661 4.170 -0.006 0.000 0.290 66 I C -0.015 176.119 176.117 0.028 0.000 1.056 66 I CA -0.703 60.616 61.300 0.031 0.000 1.057 66 I CB 2.129 40.148 38.000 0.032 0.000 1.240 66 I HN 0.654 nan 8.210 nan 0.000 0.423 67 N N 4.568 123.282 118.700 0.024 0.000 2.721 67 N HA -0.206 4.530 4.740 -0.006 0.000 0.249 67 N C 0.899 176.421 175.510 0.020 0.000 1.072 67 N CA 1.288 54.350 53.050 0.020 0.000 0.710 67 N CB -1.122 37.375 38.487 0.017 0.000 0.993 67 N HN 1.219 nan 8.380 nan 0.000 0.547 68 G N -1.700 107.114 108.800 0.022 0.000 2.184 68 G HA2 -0.329 3.627 3.960 -0.006 0.000 0.264 68 G HA3 -0.329 3.627 3.960 -0.006 0.000 0.264 68 G C -0.220 174.694 174.900 0.024 0.000 0.975 68 G CA 0.692 45.805 45.100 0.022 0.000 0.642 68 G HN 0.474 nan 8.290 nan 0.000 0.536 69 Q N 0.361 120.177 119.800 0.027 0.000 2.365 69 Q HA 0.447 4.783 4.340 -0.006 0.000 0.269 69 Q C -0.045 175.979 176.000 0.039 0.000 1.061 69 Q CA -0.635 55.186 55.803 0.030 0.000 0.816 69 Q CB 1.491 30.246 28.738 0.027 0.000 1.325 69 Q HN 0.624 nan 8.270 nan 0.000 0.446 70 E N 1.068 121.295 120.200 0.046 0.000 2.414 70 E HA 0.214 4.561 4.350 -0.006 0.000 0.263 70 E C 0.137 176.781 176.600 0.073 0.000 1.000 70 E CA -0.135 56.305 56.400 0.066 0.000 0.914 70 E CB 0.766 30.509 29.700 0.073 0.000 0.948 70 E HN 0.386 nan 8.360 nan 0.000 0.444 71 V N -0.122 119.851 119.914 0.098 0.000 3.019 71 V HA 0.453 4.570 4.120 -0.006 0.000 0.317 71 V C -0.244 175.943 176.094 0.155 0.000 1.094 71 V CA -1.269 61.091 62.300 0.100 0.000 1.000 71 V CB 1.810 33.684 31.823 0.085 0.000 1.060 71 V HN 0.390 nan 8.190 nan 0.000 0.443 72 K N 2.050 122.512 120.400 0.104 0.000 2.270 72 K HA 0.431 4.748 4.320 -0.006 0.000 0.276 72 K C -0.803 175.894 176.600 0.161 0.000 1.023 72 K CA 0.200 56.527 56.287 0.066 0.000 0.955 72 K CB 0.933 33.432 32.500 -0.001 0.000 0.975 72 K HN 0.970 nan 8.250 nan 0.000 0.471 73 Y N -2.238 118.069 120.300 0.011 0.000 2.655 73 Y HA 0.731 5.277 4.550 -0.007 0.000 0.336 73 Y C -1.476 174.428 175.900 0.007 0.000 1.154 73 Y CA -1.491 56.614 58.100 0.009 0.000 1.055 73 Y CB 1.391 39.859 38.460 0.013 0.000 1.295 73 Y HN 0.506 nan 8.280 nan 0.000 0.465 74 A N 1.830 124.711 122.820 0.102 0.000 2.455 74 A HA 0.691 5.007 4.320 -0.006 0.000 0.300 74 A C -1.992 175.672 177.584 0.133 0.000 1.040 74 A CA -0.836 51.211 52.037 0.016 0.000 0.697 74 A CB 1.367 20.352 19.000 -0.024 0.000 1.265 74 A HN 0.817 nan 8.150 nan 0.000 0.407 75 L N 2.436 123.728 121.223 0.115 0.000 2.292 75 L HA 0.546 4.882 4.340 -0.006 0.000 0.284 75 L C 1.168 178.062 176.870 0.040 0.000 1.065 75 L CA -0.385 54.510 54.840 0.091 0.000 0.806 75 L CB 1.554 43.674 42.059 0.101 0.000 1.175 75 L HN 0.931 nan 8.230 nan 0.000 0.431 76 G N 1.766 110.582 108.800 0.027 0.000 2.588 76 G HA2 0.216 4.172 3.960 -0.006 0.000 0.281 76 G HA3 0.216 4.172 3.960 -0.006 0.000 0.281 76 G C -0.427 174.475 174.900 0.003 0.000 1.236 76 G CA -0.430 44.676 45.100 0.010 0.000 0.969 76 G HN 0.587 nan 8.290 nan 0.000 0.504 77 E N -0.646 119.551 120.200 -0.005 0.000 2.413 77 E HA 0.117 4.463 4.350 -0.006 0.000 0.263 77 E C 0.889 177.478 176.600 -0.018 0.000 1.015 77 E CA -0.058 56.337 56.400 -0.010 0.000 0.916 77 E CB 0.441 30.134 29.700 -0.013 0.000 0.947 77 E HN 0.383 nan 8.360 nan 0.000 0.440 78 R N 2.692 123.180 120.500 -0.019 0.000 2.537 78 R HA 0.005 4.341 4.340 -0.006 0.000 0.280 78 R C -0.384 175.883 176.300 -0.054 0.000 1.058 78 R CA 0.338 56.419 56.100 -0.031 0.000 1.057 78 R CB 0.406 30.694 30.300 -0.021 0.000 0.973 78 R HN 0.582 nan 8.270 nan 0.000 0.438 79 Q N 3.005 122.751 119.800 -0.089 0.000 2.815 79 Q HA 0.126 4.462 4.340 -0.006 0.000 0.329 79 Q C -0.086 175.777 176.000 -0.228 0.000 1.037 79 Q CA -0.248 55.472 55.803 -0.139 0.000 1.002 79 Q CB 1.242 29.891 28.738 -0.149 0.000 1.274 79 Q HN 0.953 nan 8.270 nan 0.000 0.452 80 S N 0.553 116.164 115.700 -0.149 0.000 3.938 80 S HA -0.357 4.109 4.470 -0.006 0.000 0.624 80 S C 0.938 175.455 174.600 -0.138 0.000 2.186 80 S CA 1.916 60.039 58.200 -0.129 0.000 4.144 80 S CB -1.091 62.014 63.200 -0.159 0.000 0.230 80 S HN 0.830 nan 8.310 nan 0.000 0.755 81 Y N 0.755 121.056 120.300 0.001 0.000 2.574 81 Y HA 0.305 4.849 4.550 -0.010 0.000 0.294 81 Y C 1.999 177.877 175.900 -0.036 0.000 1.142 81 Y CA 1.207 59.301 58.100 -0.010 0.000 1.314 81 Y CB -0.532 37.918 38.460 -0.016 0.000 0.991 81 Y HN 0.371 nan 8.280 nan 0.000 0.555 82 K N 0.944 121.098 120.400 -0.410 0.000 2.296 82 K HA 0.234 4.550 4.320 -0.006 0.000 0.200 82 K C 1.356 177.898 176.600 -0.096 0.000 1.048 82 K CA 0.740 56.907 56.287 -0.200 0.000 0.966 82 K CB -0.230 32.105 32.500 -0.276 0.000 0.754 82 K HN 0.638 nan 8.250 nan 0.000 0.466 83 G N -0.094 108.653 108.800 -0.089 0.000 2.542 83 G HA2 -0.225 3.732 3.960 -0.006 0.000 0.235 83 G HA3 -0.225 3.732 3.960 -0.006 0.000 0.235 83 G C -0.762 174.109 174.900 -0.048 0.000 1.286 83 G CA -0.372 44.701 45.100 -0.044 0.000 0.904 83 G HN 0.128 nan 8.290 nan 0.000 0.577 84 S N 2.977 118.661 115.700 -0.027 0.000 2.552 84 S HA 0.691 5.157 4.470 -0.006 0.000 0.314 84 S C -2.560 172.034 174.600 -0.011 0.000 1.099 84 S CA -0.633 57.557 58.200 -0.017 0.000 1.070 84 S CB 2.639 65.839 63.200 -0.000 0.000 0.998 84 S HN 0.744 nan 8.310 nan 0.000 0.474 85 P HA 0.116 nan 4.420 nan 0.000 0.271 85 P C -0.954 176.357 177.300 0.018 0.000 1.216 85 P CA -0.219 62.880 63.100 -0.001 0.000 0.771 85 P CB 0.462 32.161 31.700 -0.002 0.000 0.864 86 M N 2.862 122.474 119.600 0.020 0.000 2.044 86 M HA 0.229 4.706 4.480 -0.006 0.000 0.333 86 M C -0.084 176.249 176.300 0.054 0.000 1.004 86 M CA -0.545 54.783 55.300 0.048 0.000 0.954 86 M CB 0.727 33.339 32.600 0.020 0.000 1.468 86 M HN 0.313 nan 8.290 nan 0.000 0.414 87 E N 4.992 125.238 120.200 0.076 0.000 2.229 87 E HA 0.406 4.752 4.350 -0.006 0.000 0.283 87 E C -1.398 175.266 176.600 0.108 0.000 1.030 87 E CA -0.363 56.078 56.400 0.068 0.000 0.836 87 E CB 0.998 30.728 29.700 0.049 0.000 1.068 87 E HN 0.697 nan 8.360 nan 0.000 0.401 88 I N 3.032 123.652 120.570 0.083 0.000 2.404 88 I HA 0.174 4.341 4.170 -0.006 0.000 0.293 88 I C -0.250 175.911 176.117 0.073 0.000 0.992 88 I CA -0.658 60.703 61.300 0.102 0.000 1.149 88 I CB 2.053 40.093 38.000 0.067 0.000 1.315 88 I HN 0.357 nan 8.210 nan 0.000 0.446 89 S N 6.955 122.703 115.700 0.080 0.000 2.411 89 S HA 0.447 4.914 4.470 -0.006 0.000 0.294 89 S C -0.052 174.577 174.600 0.048 0.000 1.115 89 S CA -0.625 57.606 58.200 0.052 0.000 1.071 89 S CB 0.163 63.389 63.200 0.043 0.000 0.967 89 S HN 0.321 nan 8.310 nan 0.000 0.488 90 L N 5.768 127.013 121.223 0.036 0.000 2.380 90 L HA 0.237 4.574 4.340 -0.006 0.000 0.273 90 L C -0.877 176.009 176.870 0.028 0.000 1.138 90 L CA -1.527 53.332 54.840 0.032 0.000 0.832 90 L CB 0.306 42.380 42.059 0.025 0.000 1.124 90 L HN 0.429 nan 8.230 nan 0.000 0.454 91 P HA 0.014 nan 4.420 nan 0.000 0.226 91 P C 0.087 177.397 177.300 0.018 0.000 1.153 91 P CA 1.121 64.235 63.100 0.023 0.000 0.777 91 P CB 0.479 32.194 31.700 0.024 0.000 0.794 92 I N -0.712 119.868 120.570 0.017 0.000 2.610 92 I HA 0.377 4.544 4.170 -0.006 0.000 0.289 92 I C -0.186 175.939 176.117 0.013 0.000 1.163 92 I CA -1.487 59.821 61.300 0.013 0.000 1.044 92 I CB 2.142 40.149 38.000 0.012 0.000 1.251 92 I HN -0.223 nan 8.210 nan 0.000 0.424 93 A N 7.275 130.101 122.820 0.011 0.000 2.565 93 A HA 0.405 4.722 4.320 -0.006 0.000 0.237 93 A C -0.307 177.282 177.584 0.009 0.000 1.053 93 A CA 0.423 52.466 52.037 0.010 0.000 0.755 93 A CB 0.062 19.067 19.000 0.009 0.000 0.980 93 A HN 0.673 nan 8.150 nan 0.000 0.506 94 L N 2.554 123.783 121.223 0.009 0.000 2.322 94 L HA 0.453 4.789 4.340 -0.006 0.000 0.279 94 L C 0.947 177.821 176.870 0.007 0.000 1.036 94 L CA -0.554 54.291 54.840 0.008 0.000 0.807 94 L CB 1.838 43.903 42.059 0.010 0.000 1.226 94 L HN 0.919 nan 8.230 nan 0.000 0.433 95 S N 1.421 117.124 115.700 0.005 0.000 2.669 95 S HA 0.281 4.748 4.470 -0.006 0.000 0.270 95 S C -0.231 174.371 174.600 0.004 0.000 1.225 95 S CA -0.830 57.372 58.200 0.004 0.000 0.991 95 S CB 1.237 64.438 63.200 0.003 0.000 0.987 95 S HN 0.584 nan 8.310 nan 0.000 0.552 96 K N 0.776 121.178 120.400 0.003 0.000 2.484 96 K HA 0.019 4.335 4.320 -0.006 0.000 0.280 96 K C 0.001 176.602 176.600 0.001 0.000 1.013 96 K CA 0.487 56.775 56.287 0.003 0.000 1.029 96 K CB -0.219 32.282 32.500 0.002 0.000 0.902 96 K HN 0.705 nan 8.250 nan 0.000 0.481 97 N N 1.096 119.797 118.700 0.002 0.000 2.965 97 N HA -0.233 4.503 4.740 -0.006 0.000 0.232 97 N C -0.607 174.903 175.510 0.001 0.000 0.913 97 N CA 0.974 54.024 53.050 0.000 0.000 0.981 97 N CB -0.918 37.568 38.487 -0.003 0.000 1.077 97 N HN 0.795 nan 8.380 nan 0.000 0.589 98 Q N 1.171 120.973 119.800 0.002 0.000 2.352 98 Q HA 0.180 4.516 4.340 -0.006 0.000 0.260 98 Q C -0.588 175.416 176.000 0.006 0.000 0.976 98 Q CA 0.487 56.292 55.803 0.003 0.000 0.881 98 Q CB 0.572 29.313 28.738 0.004 0.000 1.235 98 Q HN 0.162 nan 8.270 nan 0.000 0.419 99 E N 3.865 124.069 120.200 0.005 0.000 2.199 99 E HA 0.479 4.826 4.350 -0.006 0.000 0.269 99 E C -0.717 175.890 176.600 0.012 0.000 0.899 99 E CA -0.568 55.838 56.400 0.010 0.000 0.772 99 E CB 1.551 31.256 29.700 0.008 0.000 1.155 99 E HN 0.580 nan 8.360 nan 0.000 0.408 100 I N -2.021 118.559 120.570 0.018 0.000 3.145 100 I HA 0.634 4.801 4.170 -0.006 0.000 0.313 100 I C -0.883 175.251 176.117 0.029 0.000 1.122 100 I CA -1.327 59.986 61.300 0.020 0.000 0.987 100 I CB 1.820 39.832 38.000 0.019 0.000 1.236 100 I HN 0.125 nan 8.210 nan 0.000 0.453 101 V N 3.829 123.762 119.914 0.031 0.000 2.370 101 V HA 0.474 4.590 4.120 -0.006 0.000 0.283 101 V C -0.099 176.019 176.094 0.039 0.000 1.023 101 V CA -0.317 62.008 62.300 0.043 0.000 0.857 101 V CB 1.181 33.033 31.823 0.048 0.000 0.985 101 V HN 0.473 nan 8.190 nan 0.000 0.443 102 I N 4.021 124.615 120.570 0.040 0.000 2.355 102 I HA 0.418 4.584 4.170 -0.006 0.000 0.288 102 I C 0.119 176.257 176.117 0.035 0.000 0.999 102 I CA -0.255 61.064 61.300 0.030 0.000 1.163 102 I CB 1.565 39.576 38.000 0.018 0.000 1.316 102 I HN 0.650 nan 8.210 nan 0.000 0.454 103 E N 7.553 127.775 120.200 0.038 0.000 2.081 103 E HA 0.472 4.819 4.350 -0.006 0.000 0.276 103 E C -1.059 175.561 176.600 0.034 0.000 0.950 103 E CA -0.599 55.832 56.400 0.051 0.000 0.776 103 E CB 0.969 30.705 29.700 0.059 0.000 1.094 103 E HN 0.502 nan 8.360 nan 0.000 0.402 104 I N 3.220 123.818 120.570 0.048 0.000 2.339 104 I HA 0.176 4.343 4.170 -0.006 0.000 0.290 104 I C -0.021 176.181 176.117 0.142 0.000 0.994 104 I CA -0.509 60.813 61.300 0.037 0.000 1.191 104 I CB 1.905 39.893 38.000 -0.020 0.000 1.343 104 I HN 0.334 nan 8.210 nan 0.000 0.458 105 S N 6.836 122.576 115.700 0.068 0.000 2.465 105 S HA 0.615 5.081 4.470 -0.006 0.000 0.279 105 S C -0.529 174.133 174.600 0.104 0.000 1.201 105 S CA -0.408 57.822 58.200 0.050 0.000 1.053 105 S CB 0.138 63.338 63.200 -0.001 0.000 0.953 105 S HN 0.460 nan 8.310 nan 0.000 0.488 106 F N 0.890 120.810 119.950 -0.049 0.000 2.685 106 F HA 0.813 5.336 4.527 -0.005 0.000 0.315 106 F C -0.855 174.929 175.800 -0.027 0.000 1.126 106 F CA -1.160 56.813 58.000 -0.046 0.000 0.950 106 F CB 1.347 40.314 39.000 -0.055 0.000 1.360 106 F HN 0.444 nan 8.300 nan 0.000 0.469 107 E N 0.910 121.148 120.200 0.063 0.000 2.331 107 E HA 0.435 4.781 4.350 -0.006 0.000 0.275 107 E C -1.316 175.405 176.600 0.202 0.000 0.895 107 E CA -0.883 55.508 56.400 -0.016 0.000 0.753 107 E CB 2.318 31.989 29.700 -0.047 0.000 1.216 107 E HN 0.949 nan 8.360 nan 0.000 0.434 108 T N 0.610 115.283 114.554 0.200 0.000 2.849 108 T HA 0.316 4.663 4.350 -0.006 0.000 0.284 108 T C 0.400 175.160 174.700 0.100 0.000 1.004 108 T CA -0.689 61.524 62.100 0.189 0.000 1.021 108 T CB 1.515 70.512 68.868 0.214 0.000 1.013 108 T HN 0.292 nan 8.240 nan 0.000 0.527 109 S N 1.297 117.047 115.700 0.083 0.000 2.585 109 S HA 0.393 4.860 4.470 -0.006 0.000 0.277 109 S C -1.684 172.939 174.600 0.040 0.000 1.241 109 S CA -1.669 56.553 58.200 0.036 0.000 1.041 109 S CB 0.664 63.881 63.200 0.029 0.000 0.987 109 S HN 0.555 nan 8.310 nan 0.000 0.512 110 P HA -0.129 nan 4.420 nan 0.000 0.218 110 P C 0.616 177.923 177.300 0.013 0.000 1.146 110 P CA 1.311 64.349 63.100 -0.105 0.000 0.813 110 P CB -0.042 31.542 31.700 -0.193 0.000 0.778 111 K N -1.044 119.362 120.400 0.010 0.000 2.458 111 K HA 0.126 4.443 4.320 -0.006 0.000 0.194 111 K C 0.575 177.187 176.600 0.021 0.000 1.024 111 K CA -0.143 56.151 56.287 0.012 0.000 1.108 111 K CB -0.291 32.208 32.500 -0.003 0.000 0.846 111 K HN -0.176 nan 8.250 nan 0.000 0.518 112 S N 1.759 117.494 115.700 0.057 0.000 2.784 112 S HA -0.084 4.382 4.470 -0.006 0.000 0.322 112 S C 1.159 175.741 174.600 -0.030 0.000 1.234 112 S CA 0.214 58.439 58.200 0.042 0.000 1.064 112 S CB 0.355 63.602 63.200 0.077 0.000 0.787 112 S HN 0.576 nan 8.310 nan 0.000 0.506 113 S N 4.364 120.053 115.700 -0.019 0.000 2.515 113 S HA 0.022 4.489 4.470 -0.006 0.000 0.231 113 S C 1.773 176.205 174.600 -0.279 0.000 0.987 113 S CA 0.464 58.594 58.200 -0.117 0.000 0.936 113 S CB -0.331 62.904 63.200 0.059 0.000 0.766 113 S HN 0.936 nan 8.310 nan 0.000 0.528 114 A N 0.892 123.648 122.820 -0.106 0.000 2.119 114 A HA 0.469 4.785 4.320 -0.006 0.000 0.216 114 A C 0.828 178.344 177.584 -0.115 0.000 1.152 114 A CA 0.266 52.260 52.037 -0.072 0.000 0.708 114 A CB -0.229 18.786 19.000 0.024 0.000 0.805 114 A HN 0.555 nan 8.150 nan 0.000 0.460 115 L N -0.792 120.307 121.223 -0.208 0.000 2.354 115 L HA 0.492 4.828 4.340 -0.006 0.000 0.269 115 L C -0.347 176.237 176.870 -0.477 0.000 1.005 115 L CA -0.553 54.085 54.840 -0.338 0.000 0.819 115 L CB 2.002 43.849 42.059 -0.352 0.000 1.311 115 L HN 0.253 nan 8.230 nan 0.000 0.423 116 Q N 1.365 120.752 119.800 -0.688 0.000 2.330 116 Q HA 0.380 4.717 4.340 -0.006 0.000 0.269 116 Q C -2.004 173.687 176.000 -0.515 0.000 1.022 116 Q CA -0.633 54.817 55.803 -0.589 0.000 0.796 116 Q CB 1.769 30.131 28.738 -0.627 0.000 1.271 116 Q HN 0.478 nan 8.270 nan 0.000 0.450 117 W N 5.086 126.295 121.300 -0.152 0.000 2.376 117 W HA 0.496 5.152 4.660 -0.007 0.000 0.312 117 W C -0.912 175.650 176.519 0.072 0.000 1.060 117 W CA -0.447 56.902 57.345 0.007 0.000 1.221 117 W CB 0.843 30.308 29.460 0.009 0.000 1.281 117 W HN 0.415 nan 8.180 nan 0.000 0.456 118 L N 3.479 124.924 121.223 0.371 0.000 2.329 118 L HA 0.591 4.928 4.340 -0.006 0.000 0.279 118 L C 0.891 177.923 176.870 0.270 0.000 1.014 118 L CA -1.068 53.937 54.840 0.275 0.000 0.814 118 L CB 1.380 43.584 42.059 0.242 0.000 1.257 118 L HN 0.436 nan 8.230 nan 0.000 0.424 119 T N -1.295 113.368 114.554 0.181 0.000 2.813 119 T HA 0.198 4.545 4.350 -0.006 0.000 0.297 119 T C -1.904 172.860 174.700 0.106 0.000 1.036 119 T CA -1.405 60.774 62.100 0.131 0.000 1.044 119 T CB 0.897 69.815 68.868 0.084 0.000 0.993 119 T HN 0.350 nan 8.240 nan 0.000 0.535 120 P HA -0.100 nan 4.420 nan 0.000 0.216 120 P C 1.446 178.771 177.300 0.041 0.000 1.150 120 P CA 0.950 64.076 63.100 0.043 0.000 0.843 120 P CB 0.037 31.732 31.700 -0.008 0.000 0.787 121 E N -0.618 119.603 120.200 0.036 0.000 2.338 121 E HA -0.133 4.213 4.350 -0.006 0.000 0.197 121 E C 1.770 178.396 176.600 0.043 0.000 1.007 121 E CA 0.866 57.285 56.400 0.031 0.000 0.849 121 E CB -0.538 29.176 29.700 0.024 0.000 0.774 121 E HN 0.491 nan 8.360 nan 0.000 0.506 122 Q N 0.308 120.143 119.800 0.060 0.000 2.451 122 Q HA 0.010 4.346 4.340 -0.006 0.000 0.206 122 Q C 0.762 176.786 176.000 0.040 0.000 0.947 122 Q CA 0.548 56.389 55.803 0.065 0.000 0.937 122 Q CB 0.283 29.078 28.738 0.094 0.000 1.025 122 Q HN 0.234 nan 8.270 nan 0.000 0.511 123 T N -4.067 110.509 114.554 0.036 0.000 2.897 123 T HA 0.289 4.635 4.350 -0.006 0.000 0.278 123 T C 1.126 175.833 174.700 0.011 0.000 0.981 123 T CA -0.598 61.504 62.100 0.004 0.000 0.973 123 T CB 1.625 70.527 68.868 0.058 0.000 1.092 123 T HN -0.176 nan 8.240 nan 0.000 0.543 124 S N 0.369 116.071 115.700 0.005 0.000 2.355 124 S HA 0.079 4.545 4.470 -0.006 0.000 0.222 124 S C 2.284 176.905 174.600 0.035 0.000 1.031 124 S CA 1.099 59.310 58.200 0.019 0.000 0.993 124 S CB -0.976 62.235 63.200 0.019 0.000 0.859 124 S HN 0.947 nan 8.310 nan 0.000 0.453 125 G N 0.699 109.534 108.800 0.057 0.000 2.448 125 G HA2 -0.064 3.892 3.960 -0.006 0.000 0.218 125 G HA3 -0.064 3.892 3.960 -0.006 0.000 0.218 125 G C 0.485 175.404 174.900 0.032 0.000 1.135 125 G CA 0.640 45.777 45.100 0.062 0.000 0.784 125 G HN 0.292 nan 8.290 nan 0.000 0.543 126 K N -0.836 119.580 120.400 0.027 0.000 3.547 126 K HA -0.206 4.111 4.320 -0.006 0.000 0.309 126 K C 1.015 177.590 176.600 -0.042 0.000 1.324 126 K CA 1.615 57.903 56.287 0.001 0.000 0.988 126 K CB -1.536 30.963 32.500 -0.001 0.000 1.261 126 K HN 0.630 nan 8.250 nan 0.000 0.444 127 E N -0.109 120.041 120.200 -0.084 0.000 2.399 127 E HA 0.029 4.375 4.350 -0.006 0.000 0.205 127 E C -0.069 176.270 176.600 -0.434 0.000 0.906 127 E CA 0.049 56.285 56.400 -0.273 0.000 0.998 127 E CB 0.562 30.048 29.700 -0.358 0.000 1.002 127 E HN 0.356 nan 8.360 nan 0.000 0.501 128 H N 0.539 119.608 119.070 -0.002 0.000 2.690 128 H HA 0.336 4.888 4.556 -0.006 0.000 0.368 128 H C -2.366 172.937 175.328 -0.042 0.000 1.150 128 H CA -2.125 53.896 56.048 -0.045 0.000 1.174 128 H CB 1.727 31.464 29.762 -0.041 0.000 1.684 128 H HN 0.122 nan 8.280 nan 0.000 0.538 129 P HA 0.166 nan 4.420 nan 0.000 0.289 129 P C -1.102 176.220 177.300 0.037 0.000 1.299 129 P CA -0.209 62.870 63.100 -0.035 0.000 0.766 129 P CB 1.481 33.041 31.700 -0.233 0.000 1.226 130 Y N -0.916 119.472 120.300 0.146 0.000 2.480 130 Y HA 0.528 5.074 4.550 -0.006 0.000 0.329 130 Y C -1.816 174.294 175.900 0.349 0.000 1.127 130 Y CA -1.036 57.206 58.100 0.236 0.000 1.037 130 Y CB 1.377 39.944 38.460 0.179 0.000 1.320 130 Y HN 0.300 nan 8.280 nan 0.000 0.446 131 L N 7.283 128.623 121.223 0.195 0.000 2.381 131 L HA 0.853 5.189 4.340 -0.006 0.000 0.268 131 L C -1.886 174.958 176.870 -0.044 0.000 0.997 131 L CA -0.877 53.883 54.840 -0.134 0.000 0.818 131 L CB 1.577 43.287 42.059 -0.583 0.000 1.310 131 L HN 0.479 nan 8.230 nan 0.000 0.416 132 F N 1.319 121.240 119.950 -0.048 0.000 2.619 132 F HA 0.856 5.380 4.527 -0.006 0.000 0.308 132 F C -0.574 175.270 175.800 0.073 0.000 1.097 132 F CA -0.657 57.378 58.000 0.058 0.000 0.953 132 F CB 1.042 40.191 39.000 0.248 0.000 1.287 132 F HN 0.597 nan 8.300 nan 0.000 0.446 133 S N 1.980 117.898 115.700 0.364 0.000 2.687 133 S HA 0.682 5.149 4.470 -0.006 0.000 0.283 133 S C -0.906 173.947 174.600 0.421 0.000 1.170 133 S CA -0.530 57.802 58.200 0.220 0.000 1.008 133 S CB 1.814 65.048 63.200 0.056 0.000 1.026 133 S HN 0.897 nan 8.310 nan 0.000 0.541 134 Q N 0.743 120.702 119.800 0.264 0.000 2.709 134 Q HA 0.322 4.658 4.340 -0.006 0.000 0.232 134 Q C -0.707 175.371 176.000 0.130 0.000 0.856 134 Q CA -0.429 55.514 55.803 0.233 0.000 0.788 134 Q CB 0.997 29.906 28.738 0.285 0.000 1.386 134 Q HN 0.929 nan 8.270 nan 0.000 0.453 135 C N 1.273 120.632 119.300 0.098 0.000 2.533 135 C HA 0.161 4.617 4.460 -0.006 0.000 0.272 135 C C 1.250 176.313 174.990 0.123 0.000 1.371 135 C CA 0.139 59.232 59.018 0.124 0.000 1.758 135 C CB 0.022 27.807 27.740 0.074 0.000 1.972 135 C HN 0.613 nan 8.230 nan 0.000 0.522 136 Q N 0.249 120.084 119.800 0.057 0.000 2.313 136 Q HA 0.372 4.709 4.340 -0.006 0.000 0.266 136 Q C 0.811 176.650 176.000 -0.269 0.000 0.989 136 Q CA 0.084 55.789 55.803 -0.163 0.000 0.890 136 Q CB 1.092 29.721 28.738 -0.182 0.000 1.200 136 Q HN 0.502 nan 8.270 nan 0.000 0.396 137 A N 4.649 127.109 122.820 -0.600 0.000 1.871 137 A HA 0.046 4.362 4.320 -0.006 0.000 0.211 137 A C 1.126 178.351 177.584 -0.598 0.000 1.207 137 A CA 0.738 52.086 52.037 -1.148 0.000 0.620 137 A CB 0.056 17.843 19.000 -2.022 0.000 0.860 137 A HN 0.804 nan 8.150 nan 0.000 0.450 138 I N -4.839 115.397 120.570 -0.558 0.000 3.061 138 I HA 0.436 4.602 4.170 -0.006 0.000 0.341 138 I C 0.170 176.048 176.117 -0.398 0.000 1.457 138 I CA -0.331 60.779 61.300 -0.317 0.000 0.921 138 I CB 0.195 38.067 38.000 -0.213 0.000 1.845 138 I HN 0.109 nan 8.210 nan 0.000 0.535 139 H N -0.354 118.689 119.070 -0.045 0.000 2.705 139 H HA 0.166 4.719 4.556 -0.006 0.000 0.269 139 H C 1.870 177.183 175.328 -0.024 0.000 0.998 139 H CA 0.127 56.159 56.048 -0.027 0.000 1.193 139 H CB 0.606 30.354 29.762 -0.024 0.000 1.485 139 H HN 0.676 nan 8.280 nan 0.000 0.521 140 C N 2.372 121.707 119.300 0.058 0.000 2.401 140 C HA -0.176 4.280 4.460 -0.006 0.000 0.276 140 C C 3.062 178.024 174.990 -0.046 0.000 1.233 140 C CA 1.370 60.387 59.018 -0.001 0.000 1.753 140 C CB -0.667 27.069 27.740 -0.006 0.000 2.029 140 C HN 0.649 nan 8.230 nan 0.000 0.478 141 R N 1.236 121.713 120.500 -0.038 0.000 2.139 141 R HA -0.114 4.222 4.340 -0.006 0.000 0.243 141 R C 1.926 178.189 176.300 -0.062 0.000 1.145 141 R CA 1.955 58.016 56.100 -0.064 0.000 0.976 141 R CB -0.905 29.370 30.300 -0.041 0.000 0.866 141 R HN 0.513 nan 8.270 nan 0.000 0.449 142 A N 0.747 123.562 122.820 -0.009 0.000 2.206 142 A HA 0.147 4.463 4.320 -0.006 0.000 0.211 142 A C 1.871 179.457 177.584 0.003 0.000 1.158 142 A CA 0.496 52.544 52.037 0.018 0.000 0.761 142 A CB -0.145 18.902 19.000 0.078 0.000 0.801 142 A HN 0.360 nan 8.150 nan 0.000 0.473 143 I N -1.402 119.140 120.570 -0.046 0.000 3.300 143 I HA 0.211 4.378 4.170 -0.006 0.000 0.279 143 I C 0.046 176.034 176.117 -0.215 0.000 1.172 143 I CA 0.306 61.580 61.300 -0.044 0.000 1.431 143 I CB 0.377 38.345 38.000 -0.053 0.000 1.240 143 I HN 0.355 nan 8.210 nan 0.000 0.453 144 L N -2.897 118.090 121.223 -0.393 0.000 2.518 144 L HA 0.673 5.010 4.340 -0.006 0.000 0.257 144 L C -3.181 173.378 176.870 -0.519 0.000 0.980 144 L CA -2.000 52.345 54.840 -0.825 0.000 0.837 144 L CB 0.871 42.516 42.059 -0.691 0.000 1.410 144 L HN -0.302 nan 8.230 nan 0.000 0.410 145 P HA 0.385 nan 4.420 nan 0.000 0.271 145 P C -0.899 176.278 177.300 -0.204 0.000 1.220 145 P CA -0.288 62.640 63.100 -0.287 0.000 0.768 145 P CB 0.619 32.172 31.700 -0.245 0.000 0.848 146 C N 0.703 119.924 119.300 -0.132 0.000 3.312 146 C HA 0.365 4.821 4.460 -0.006 0.000 0.332 146 C C -0.595 174.367 174.990 -0.047 0.000 1.340 146 C CA -0.937 58.027 59.018 -0.089 0.000 1.265 146 C CB 0.828 28.510 27.740 -0.097 0.000 1.563 146 C HN 0.454 nan 8.230 nan 0.000 0.471 147 Q N 1.179 120.964 119.800 -0.025 0.000 2.513 147 Q HA 0.141 4.478 4.340 -0.006 0.000 0.227 147 Q C -0.446 175.563 176.000 0.016 0.000 1.257 147 Q CA 0.325 56.127 55.803 -0.003 0.000 0.915 147 Q CB 0.116 28.855 28.738 0.002 0.000 1.507 147 Q HN 0.605 nan 8.270 nan 0.000 0.543 148 D N 2.272 122.687 120.400 0.026 0.000 2.608 148 D HA 0.027 4.663 4.640 -0.006 0.000 0.224 148 D C -0.912 175.462 176.300 0.123 0.000 1.123 148 D CA 0.356 54.395 54.000 0.066 0.000 1.030 148 D CB 0.098 40.924 40.800 0.044 0.000 1.093 148 D HN 0.270 nan 8.370 nan 0.000 0.497 149 T N 1.091 115.710 114.554 0.109 0.000 3.105 149 T HA 0.347 4.693 4.350 -0.006 0.000 0.321 149 T C -2.485 172.236 174.700 0.034 0.000 1.135 149 T CA -1.478 60.666 62.100 0.073 0.000 1.053 149 T CB 1.986 70.869 68.868 0.026 0.000 1.133 149 T HN -0.087 nan 8.240 nan 0.000 0.463 150 P HA 0.087 nan 4.420 nan 0.000 0.245 150 P C 1.068 178.321 177.300 -0.078 0.000 1.212 150 P CA 0.177 63.245 63.100 -0.053 0.000 0.774 150 P CB -0.105 31.401 31.700 -0.324 0.000 0.999 151 S N -1.744 113.907 115.700 -0.081 0.000 2.607 151 S HA 0.089 4.555 4.470 -0.006 0.000 0.224 151 S C 0.737 175.323 174.600 -0.023 0.000 0.969 151 S CA -0.087 58.079 58.200 -0.057 0.000 0.927 151 S CB -0.570 62.601 63.200 -0.049 0.000 0.772 151 S HN -0.064 nan 8.310 nan 0.000 0.533 152 V N 1.756 121.666 119.914 -0.006 0.000 2.487 152 V HA 0.467 4.584 4.120 -0.006 0.000 0.298 152 V C -0.501 175.603 176.094 0.016 0.000 1.028 152 V CA -0.764 61.541 62.300 0.008 0.000 0.860 152 V CB 1.935 33.764 31.823 0.011 0.000 0.991 152 V HN 0.232 nan 8.190 nan 0.000 0.427 153 K N 5.455 125.869 120.400 0.024 0.000 2.259 153 K HA 0.871 5.188 4.320 -0.006 0.000 0.252 153 K C -1.245 175.383 176.600 0.046 0.000 0.936 153 K CA -0.688 55.621 56.287 0.037 0.000 0.810 153 K CB 2.497 35.029 32.500 0.052 0.000 1.143 153 K HN 0.639 nan 8.250 nan 0.000 0.427 154 L N -1.542 119.718 121.223 0.062 0.000 2.469 154 L HA 0.608 4.944 4.340 -0.006 0.000 0.256 154 L C -0.113 176.826 176.870 0.115 0.000 1.006 154 L CA -1.015 53.874 54.840 0.081 0.000 0.832 154 L CB 1.786 43.883 42.059 0.063 0.000 1.421 154 L HN 0.610 nan 8.230 nan 0.000 0.410 155 T N -1.336 113.308 114.554 0.151 0.000 2.847 155 T HA 0.719 5.065 4.350 -0.006 0.000 0.279 155 T C -0.642 174.142 174.700 0.140 0.000 0.984 155 T CA -0.300 61.908 62.100 0.181 0.000 0.988 155 T CB 1.268 70.281 68.868 0.243 0.000 1.040 155 T HN 0.939 nan 8.240 nan 0.000 0.528 156 Y N -1.584 118.698 120.300 -0.029 0.000 2.609 156 Y HA 0.711 5.257 4.550 -0.006 0.000 0.336 156 Y C -0.871 175.042 175.900 0.023 0.000 1.129 156 Y CA -1.156 56.781 58.100 -0.273 0.000 1.040 156 Y CB 1.075 39.418 38.460 -0.194 0.000 1.310 156 Y HN 1.040 nan 8.280 nan 0.000 0.460 157 T N 0.164 114.886 114.554 0.281 0.000 2.906 157 T HA 0.987 5.333 4.350 -0.006 0.000 0.295 157 T C -0.868 174.055 174.700 0.372 0.000 1.075 157 T CA -0.368 61.974 62.100 0.403 0.000 1.005 157 T CB 1.711 70.912 68.868 0.554 0.000 1.136 157 T HN 1.694 nan 8.240 nan 0.000 0.498 158 A N 1.287 124.312 122.820 0.343 0.000 2.574 158 A HA 0.756 5.073 4.320 -0.006 0.000 0.297 158 A C -1.495 176.244 177.584 0.257 0.000 1.062 158 A CA -1.059 51.100 52.037 0.204 0.000 0.686 158 A CB 1.444 20.619 19.000 0.292 0.000 1.285 158 A HN 0.878 nan 8.150 nan 0.000 0.403 159 E N 0.708 120.988 120.200 0.133 0.000 2.241 159 E HA 0.543 4.890 4.350 -0.006 0.000 0.263 159 E C -1.445 175.246 176.600 0.151 0.000 0.882 159 E CA -0.816 55.680 56.400 0.160 0.000 0.769 159 E CB 2.474 32.247 29.700 0.122 0.000 1.185 159 E HN 0.318 nan 8.360 nan 0.000 0.415 160 V N 2.009 122.061 119.914 0.230 0.000 2.407 160 V HA 0.301 4.418 4.120 -0.006 0.000 0.291 160 V C -0.211 176.003 176.094 0.201 0.000 1.018 160 V CA -0.775 61.647 62.300 0.204 0.000 0.842 160 V CB 1.650 33.628 31.823 0.259 0.000 0.996 160 V HN 0.668 nan 8.190 nan 0.000 0.426 161 S N 4.685 120.461 115.700 0.127 0.000 2.489 161 S HA 0.713 5.179 4.470 -0.006 0.000 0.277 161 S C -0.422 174.266 174.600 0.147 0.000 1.230 161 S CA -0.379 57.892 58.200 0.119 0.000 1.053 161 S CB 0.860 64.102 63.200 0.069 0.000 0.955 161 S HN 1.111 nan 8.310 nan 0.000 0.488 162 V N 2.732 122.763 119.914 0.195 0.000 3.078 162 V HA 0.773 4.889 4.120 -0.006 0.000 0.311 162 V C -3.038 173.183 176.094 0.211 0.000 1.138 162 V CA -2.964 59.477 62.300 0.235 0.000 1.007 162 V CB 1.245 33.232 31.823 0.274 0.000 1.045 162 V HN 0.609 nan 8.190 nan 0.000 0.432 163 P HA 0.103 nan 4.420 nan 0.000 0.262 163 P C 0.515 177.888 177.300 0.122 0.000 1.182 163 P CA 0.192 63.386 63.100 0.158 0.000 0.761 163 P CB 0.335 32.123 31.700 0.146 0.000 0.795 164 K N 4.119 124.574 120.400 0.091 0.000 2.281 164 K HA -0.179 4.137 4.320 -0.006 0.000 0.203 164 K C 1.073 177.712 176.600 0.064 0.000 1.046 164 K CA 1.313 57.646 56.287 0.076 0.000 0.938 164 K CB -0.248 32.279 32.500 0.045 0.000 0.737 164 K HN 0.386 nan 8.250 nan 0.000 0.458 165 E N 1.446 121.660 120.200 0.023 0.000 2.435 165 E HA -0.001 4.346 4.350 -0.006 0.000 0.195 165 E C 0.584 177.108 176.600 -0.126 0.000 1.029 165 E CA 0.191 56.562 56.400 -0.048 0.000 0.865 165 E CB -0.171 29.486 29.700 -0.071 0.000 0.833 165 E HN 0.382 nan 8.360 nan 0.000 0.510 166 L N 0.951 122.136 121.223 -0.062 0.000 2.352 166 L HA 0.431 4.767 4.340 -0.006 0.000 0.269 166 L C -0.138 176.746 176.870 0.024 0.000 1.034 166 L CA -1.200 53.594 54.840 -0.076 0.000 0.806 166 L CB 1.860 43.872 42.059 -0.077 0.000 1.244 166 L HN -0.228 nan 8.230 nan 0.000 0.447 167 V N 0.841 120.690 119.914 -0.109 0.000 2.459 167 V HA 0.630 4.746 4.120 -0.006 0.000 0.295 167 V C 0.112 175.879 176.094 -0.546 0.000 1.029 167 V CA -0.624 61.470 62.300 -0.344 0.000 0.874 167 V CB 1.598 33.299 31.823 -0.202 0.000 0.985 167 V HN 0.855 nan 8.190 nan 0.000 0.438 168 A N 5.944 128.142 122.820 -1.036 0.000 2.305 168 A HA 0.920 5.236 4.320 -0.006 0.000 0.322 168 A C -0.835 176.522 177.584 -0.378 0.000 1.187 168 A CA -0.430 51.282 52.037 -0.542 0.000 0.825 168 A CB 0.613 19.489 19.000 -0.206 0.000 1.164 168 A HN 0.792 nan 8.150 nan 0.000 0.498 169 L N 2.056 123.072 121.223 -0.345 0.000 2.409 169 L HA 0.655 4.992 4.340 -0.006 0.000 0.262 169 L C -0.276 176.265 176.870 -0.549 0.000 0.992 169 L CA -0.340 54.281 54.840 -0.364 0.000 0.817 169 L CB 2.247 43.986 42.059 -0.533 0.000 1.350 169 L HN 0.736 nan 8.230 nan 0.000 0.411 170 M N 0.204 119.363 119.600 -0.736 0.000 2.719 170 M HA 0.319 4.795 4.480 -0.006 0.000 0.291 170 M C -0.065 176.114 176.300 -0.201 0.000 1.264 170 M CA -0.724 54.231 55.300 -0.576 0.000 0.811 170 M CB 2.445 34.448 32.600 -0.996 0.000 1.756 170 M HN 0.564 nan 8.290 nan 0.000 0.464 171 S N 0.343 116.000 115.700 -0.072 0.000 4.069 171 S HA 0.647 5.113 4.470 -0.006 0.000 0.192 171 S C -0.356 174.250 174.600 0.009 0.000 1.441 171 S CA -0.379 57.802 58.200 -0.030 0.000 0.994 171 S CB -0.937 62.215 63.200 -0.081 0.000 1.456 171 S HN 0.711 nan 8.310 nan 0.000 0.458 172 A N 1.954 124.777 122.820 0.005 0.000 2.564 172 A HA 0.633 4.950 4.320 -0.006 0.000 0.291 172 A C -0.955 176.706 177.584 0.129 0.000 1.102 172 A CA -0.960 51.073 52.037 -0.006 0.000 0.660 172 A CB 0.513 19.442 19.000 -0.118 0.000 1.283 172 A HN 0.380 nan 8.150 nan 0.000 0.430 173 I N 1.304 121.946 120.570 0.120 0.000 2.496 173 I HA 0.223 4.390 4.170 -0.006 0.000 0.285 173 I C 0.804 177.031 176.117 0.184 0.000 1.080 173 I CA 0.062 61.450 61.300 0.146 0.000 1.404 173 I CB 0.469 38.527 38.000 0.095 0.000 1.403 173 I HN 0.624 nan 8.210 nan 0.000 0.539 174 R N 3.858 124.458 120.500 0.166 0.000 2.449 174 R HA 0.032 4.368 4.340 -0.006 0.000 0.296 174 R C -0.149 176.128 176.300 -0.038 0.000 1.047 174 R CA 0.028 56.152 56.100 0.040 0.000 1.018 174 R CB 0.453 30.804 30.300 0.084 0.000 0.962 174 R HN 0.460 nan 8.270 nan 0.000 0.428 175 D N 1.702 122.003 120.400 -0.166 0.000 2.623 175 D HA 0.219 4.856 4.640 -0.006 0.000 0.252 175 D C 0.042 176.277 176.300 -0.109 0.000 1.294 175 D CA 0.423 54.368 54.000 -0.092 0.000 0.824 175 D CB 0.498 41.266 40.800 -0.052 0.000 1.070 175 D HN 0.785 nan 8.370 nan 0.000 0.487 176 G N 0.858 109.584 108.800 -0.123 0.000 2.479 176 G HA2 0.096 4.052 3.960 -0.006 0.000 0.686 176 G HA3 0.096 4.052 3.960 -0.006 0.000 0.686 176 G C -1.097 173.702 174.900 -0.168 0.000 1.295 176 G CA -0.425 44.613 45.100 -0.103 0.000 0.922 176 G HN 0.304 nan 8.290 nan 0.000 0.582 177 E N -1.700 118.391 120.200 -0.182 0.000 2.352 177 E HA 0.771 5.117 4.350 -0.006 0.000 0.280 177 E C -0.479 175.985 176.600 -0.227 0.000 0.930 177 E CA -0.403 55.800 56.400 -0.327 0.000 0.765 177 E CB 2.222 31.595 29.700 -0.545 0.000 1.219 177 E HN 1.433 nan 8.360 nan 0.000 0.434 178 T N -0.864 113.555 114.554 -0.225 0.000 2.864 178 T HA 0.589 4.935 4.350 -0.006 0.000 0.299 178 T C -2.926 171.695 174.700 -0.132 0.000 1.166 178 T CA -2.150 59.867 62.100 -0.138 0.000 1.007 178 T CB 1.344 70.160 68.868 -0.087 0.000 1.219 178 T HN 0.260 nan 8.240 nan 0.000 0.506 179 P HA 0.266 nan 4.420 nan 0.000 0.272 179 P C -0.761 176.514 177.300 -0.041 0.000 1.223 179 P CA -0.215 62.850 63.100 -0.058 0.000 0.784 179 P CB 0.304 31.983 31.700 -0.034 0.000 0.923 180 D N 2.576 122.962 120.400 -0.023 0.000 2.336 180 D HA 0.099 4.736 4.640 -0.006 0.000 0.249 180 D C -1.602 174.697 176.300 -0.002 0.000 1.213 180 D CA -2.056 51.940 54.000 -0.007 0.000 0.870 180 D CB 0.458 41.264 40.800 0.010 0.000 1.076 180 D HN 0.090 nan 8.370 nan 0.000 0.483 181 P HA -0.094 nan 4.420 nan 0.000 0.221 181 P C 0.424 177.727 177.300 0.004 0.000 1.145 181 P CA 1.026 64.126 63.100 0.000 0.000 0.795 181 P CB 0.316 32.016 31.700 0.000 0.000 0.775 182 E N -1.593 118.611 120.200 0.007 0.000 2.478 182 E HA 0.017 4.363 4.350 -0.006 0.000 0.194 182 E C 0.087 176.694 176.600 0.011 0.000 1.045 182 E CA 0.260 56.665 56.400 0.008 0.000 0.868 182 E CB 0.106 29.811 29.700 0.009 0.000 0.885 182 E HN 0.100 nan 8.360 nan 0.000 0.505 183 D N -0.745 119.662 120.400 0.013 0.000 2.296 183 D HA 0.072 4.709 4.640 -0.006 0.000 0.224 183 D C -2.478 173.833 176.300 0.018 0.000 1.324 183 D CA -1.482 52.529 54.000 0.018 0.000 0.940 183 D CB 1.133 41.947 40.800 0.025 0.000 1.492 183 D HN -0.253 nan 8.370 nan 0.000 0.531 184 P HA -0.041 nan 4.420 nan 0.000 0.234 184 P C 1.107 178.420 177.300 0.020 0.000 1.167 184 P CA 0.663 63.771 63.100 0.013 0.000 0.763 184 P CB 0.182 31.888 31.700 0.010 0.000 0.835 185 S N -1.944 113.773 115.700 0.029 0.000 2.603 185 S HA 0.109 4.575 4.470 -0.006 0.000 0.220 185 S C 0.793 175.423 174.600 0.050 0.000 0.967 185 S CA -0.114 58.109 58.200 0.040 0.000 0.920 185 S CB -0.386 62.841 63.200 0.045 0.000 0.773 185 S HN 0.070 nan 8.310 nan 0.000 0.529 186 R N 0.213 120.738 120.500 0.042 0.000 2.854 186 R HA 0.610 4.947 4.340 -0.006 0.000 0.271 186 R C -0.962 175.353 176.300 0.024 0.000 0.996 186 R CA -0.802 55.330 56.100 0.054 0.000 0.961 186 R CB 1.475 31.813 30.300 0.063 0.000 1.182 186 R HN 0.083 nan 8.270 nan 0.000 0.479 187 K N 1.426 121.843 120.400 0.029 0.000 2.259 187 K HA 0.483 4.800 4.320 -0.006 0.000 0.252 187 K C -0.746 175.822 176.600 -0.053 0.000 0.936 187 K CA -0.637 55.607 56.287 -0.071 0.000 0.810 187 K CB 1.775 34.178 32.500 -0.162 0.000 1.143 187 K HN 0.380 nan 8.250 nan 0.000 0.427 188 I N 3.318 123.809 120.570 -0.131 0.000 2.321 188 I HA 0.231 4.397 4.170 -0.006 0.000 0.291 188 I C -0.858 175.138 176.117 -0.200 0.000 0.998 188 I CA -0.680 60.584 61.300 -0.061 0.000 1.227 188 I CB 0.595 38.580 38.000 -0.025 0.000 1.368 188 I HN 0.423 nan 8.210 nan 0.000 0.466 189 Y N 5.761 126.056 120.300 -0.009 0.000 2.323 189 Y HA 0.479 5.025 4.550 -0.006 0.000 0.331 189 Y C 0.175 175.904 175.900 -0.284 0.000 1.092 189 Y CA -0.421 57.586 58.100 -0.155 0.000 1.150 189 Y CB 1.311 39.741 38.460 -0.050 0.000 1.200 189 Y HN 0.390 nan 8.280 nan 0.000 0.472 190 K N 3.049 123.190 120.400 -0.433 0.000 2.267 190 K HA 0.702 5.018 4.320 -0.006 0.000 0.246 190 K C -1.741 174.402 176.600 -0.761 0.000 0.954 190 K CA -0.803 55.274 56.287 -0.350 0.000 0.824 190 K CB 1.905 34.330 32.500 -0.126 0.000 1.167 190 K HN 0.425 nan 8.250 nan 0.000 0.431 191 F N 1.187 121.203 119.950 0.110 0.000 2.619 191 F HA 0.520 5.043 4.527 -0.005 0.000 0.308 191 F C -0.732 175.092 175.800 0.040 0.000 1.097 191 F CA -0.927 57.118 58.000 0.076 0.000 0.953 191 F CB 1.544 40.608 39.000 0.106 0.000 1.287 191 F HN 0.318 nan 8.300 nan 0.000 0.446 192 I N 2.331 122.987 120.570 0.143 0.000 2.534 192 I HA 0.506 4.673 4.170 -0.006 0.000 0.288 192 I C -1.625 174.417 176.117 -0.126 0.000 1.077 192 I CA -0.477 60.834 61.300 0.019 0.000 1.051 192 I CB 1.655 39.684 38.000 0.048 0.000 1.234 192 I HN 0.615 nan 8.210 nan 0.000 0.425 193 Q N 7.176 126.780 119.800 -0.326 0.000 2.413 193 Q HA 0.344 4.680 4.340 -0.006 0.000 0.258 193 Q C -0.291 175.630 176.000 -0.131 0.000 1.037 193 Q CA -0.524 55.083 55.803 -0.325 0.000 0.764 193 Q CB 1.131 29.403 28.738 -0.777 0.000 1.217 193 Q HN 0.672 nan 8.270 nan 0.000 0.490 194 K N 1.822 122.185 120.400 -0.063 0.000 2.404 194 K HA 0.149 4.465 4.320 -0.006 0.000 0.194 194 K C -0.177 176.374 176.600 -0.081 0.000 1.023 194 K CA -0.048 56.210 56.287 -0.047 0.000 1.094 194 K CB 0.389 32.857 32.500 -0.053 0.000 0.841 194 K HN 0.293 nan 8.250 nan 0.000 0.523 195 V N 4.121 123.981 119.914 -0.089 0.000 2.432 195 V HA 0.182 4.298 4.120 -0.006 0.000 0.275 195 V C -2.392 173.710 176.094 0.013 0.000 1.043 195 V CA -2.094 60.119 62.300 -0.144 0.000 0.925 195 V CB 0.991 32.543 31.823 -0.452 0.000 0.985 195 V HN 0.062 nan 8.190 nan 0.000 0.466 196 P HA 0.273 nan 4.420 nan 0.000 0.267 196 P C -0.535 176.857 177.300 0.153 0.000 1.209 196 P CA 0.243 63.395 63.100 0.086 0.000 0.763 196 P CB 0.286 32.019 31.700 0.056 0.000 0.816 197 I N 1.120 121.770 120.570 0.133 0.000 2.785 197 I HA 0.699 4.865 4.170 -0.006 0.000 0.302 197 I C -2.729 173.390 176.117 0.004 0.000 1.069 197 I CA -3.524 57.833 61.300 0.095 0.000 1.045 197 I CB 2.601 40.661 38.000 0.099 0.000 1.236 197 I HN 0.068 nan 8.210 nan 0.000 0.429 198 P HA 0.047 nan 4.420 nan 0.000 0.271 198 P C 0.916 178.120 177.300 -0.159 0.000 1.216 198 P CA -0.310 62.728 63.100 -0.104 0.000 0.776 198 P CB 1.141 32.779 31.700 -0.104 0.000 0.881 199 C N 1.725 121.004 119.300 -0.035 0.000 2.409 199 C HA -0.151 4.306 4.460 -0.006 0.000 0.288 199 C C 2.550 177.524 174.990 -0.026 0.000 1.395 199 C CA 0.505 59.495 59.018 -0.046 0.000 1.792 199 C CB -2.655 25.073 27.740 -0.021 0.000 1.847 199 C HN 0.649 nan 8.230 nan 0.000 0.534 200 Y N 0.765 121.102 120.300 0.062 0.000 2.483 200 Y HA 0.195 4.742 4.550 -0.005 0.000 0.291 200 Y C 1.865 177.767 175.900 0.003 0.000 1.143 200 Y CA 0.722 58.867 58.100 0.075 0.000 1.289 200 Y CB -0.836 37.769 38.460 0.242 0.000 0.983 200 Y HN 0.286 nan 8.280 nan 0.000 0.556 201 L N 0.755 121.727 121.223 -0.418 0.000 2.592 201 L HA 0.204 4.541 4.340 -0.006 0.000 0.227 201 L C 0.429 177.182 176.870 -0.196 0.000 1.127 201 L CA -0.147 54.480 54.840 -0.354 0.000 0.884 201 L CB -0.057 41.725 42.059 -0.462 0.000 1.065 201 L HN 0.161 nan 8.230 nan 0.000 0.457 202 I N 1.058 121.523 120.570 -0.175 0.000 2.598 202 I HA 0.109 4.276 4.170 -0.006 0.000 0.284 202 I C 0.450 176.437 176.117 -0.217 0.000 1.140 202 I CA 0.240 61.397 61.300 -0.237 0.000 1.420 202 I CB 0.607 38.382 38.000 -0.375 0.000 1.387 202 I HN 0.037 nan 8.210 nan 0.000 0.553 203 A N 7.102 129.792 122.820 -0.217 0.000 2.515 203 A HA 0.882 5.199 4.320 -0.006 0.000 0.298 203 A C -1.547 175.954 177.584 -0.139 0.000 1.059 203 A CA -0.498 51.408 52.037 -0.218 0.000 0.698 203 A CB 1.844 20.558 19.000 -0.476 0.000 1.289 203 A HN 0.573 nan 8.150 nan 0.000 0.404 204 L N 1.505 122.712 121.223 -0.026 0.000 2.445 204 L HA 0.857 5.193 4.340 -0.006 0.000 0.262 204 L C -1.568 175.332 176.870 0.051 0.000 0.974 204 L CA -0.560 54.242 54.840 -0.063 0.000 0.822 204 L CB 2.096 44.061 42.059 -0.157 0.000 1.339 204 L HN 1.116 nan 8.230 nan 0.000 0.409 205 V N 5.295 125.154 119.914 -0.091 0.000 2.709 205 V HA 0.845 4.961 4.120 -0.006 0.000 0.308 205 V C -1.633 174.272 176.094 -0.314 0.000 1.062 205 V CA -0.326 61.850 62.300 -0.207 0.000 0.901 205 V CB 2.374 33.988 31.823 -0.349 0.000 1.003 205 V HN 0.613 nan 8.190 nan 0.000 0.425 206 V N 5.926 125.636 119.914 -0.339 0.000 2.531 206 V HA 1.040 5.156 4.120 -0.006 0.000 0.301 206 V C 0.428 176.307 176.094 -0.358 0.000 1.034 206 V CA 0.476 62.634 62.300 -0.237 0.000 0.865 206 V CB 1.151 32.988 31.823 0.023 0.000 0.995 206 V HN 1.389 nan 8.190 nan 0.000 0.424 207 G N 2.743 111.339 108.800 -0.341 0.000 2.349 207 G HA2 0.583 4.540 3.960 -0.006 0.000 0.294 207 G HA3 0.583 4.540 3.960 -0.006 0.000 0.294 207 G C -0.962 173.860 174.900 -0.129 0.000 1.380 207 G CA -0.094 44.821 45.100 -0.308 0.000 0.811 207 G HN 1.063 nan 8.290 nan 0.000 0.519 208 A N 0.501 123.324 122.820 0.005 0.000 2.990 208 A HA 0.625 4.941 4.320 -0.006 0.000 0.282 208 A C 0.144 177.785 177.584 0.095 0.000 1.688 208 A CA -0.013 52.028 52.037 0.006 0.000 1.391 208 A CB -0.979 18.055 19.000 0.058 0.000 1.112 208 A HN 0.534 nan 8.150 nan 0.000 0.588 209 L N 1.365 122.641 121.223 0.089 0.000 2.309 209 L HA 0.487 4.823 4.340 -0.006 0.000 0.282 209 L C 0.351 177.383 176.870 0.269 0.000 1.036 209 L CA -0.271 54.687 54.840 0.198 0.000 0.806 209 L CB 1.574 43.744 42.059 0.186 0.000 1.220 209 L HN 0.606 nan 8.230 nan 0.000 0.429 210 E N 0.930 121.267 120.200 0.227 0.000 2.299 210 E HA 0.636 4.983 4.350 -0.006 0.000 0.260 210 E C -1.055 175.497 176.600 -0.079 0.000 0.944 210 E CA -0.654 55.808 56.400 0.103 0.000 0.815 210 E CB 2.416 32.142 29.700 0.043 0.000 1.252 210 E HN 0.616 nan 8.360 nan 0.000 0.418 211 S N 0.739 116.212 115.700 -0.379 0.000 2.549 211 S HA 0.676 5.142 4.470 -0.006 0.000 0.280 211 S C -0.976 173.376 174.600 -0.413 0.000 1.109 211 S CA -0.998 56.758 58.200 -0.739 0.000 0.905 211 S CB 1.996 64.129 63.200 -1.779 0.000 1.081 211 S HN 0.536 nan 8.310 nan 0.000 0.477 212 R N 1.361 121.661 120.500 -0.332 0.000 2.574 212 R HA 0.399 4.736 4.340 -0.006 0.000 0.288 212 R C -0.970 175.240 176.300 -0.150 0.000 1.004 212 R CA -0.446 55.544 56.100 -0.182 0.000 0.895 212 R CB 1.727 31.973 30.300 -0.090 0.000 1.191 212 R HN 0.874 nan 8.270 nan 0.000 0.444 213 Q N 4.234 123.971 119.800 -0.105 0.000 2.311 213 Q HA 0.151 4.487 4.340 -0.006 0.000 0.272 213 Q C 0.487 176.482 176.000 -0.008 0.000 1.012 213 Q CA 0.242 56.015 55.803 -0.049 0.000 0.891 213 Q CB 0.719 29.441 28.738 -0.028 0.000 1.201 213 Q HN 0.786 nan 8.270 nan 0.000 0.391 214 I N 0.041 120.623 120.570 0.020 0.000 4.338 214 I HA 0.581 4.748 4.170 -0.006 0.000 0.329 214 I C 0.371 176.519 176.117 0.051 0.000 1.378 214 I CA -0.315 61.011 61.300 0.043 0.000 1.170 214 I CB 1.073 39.115 38.000 0.071 0.000 1.206 214 I HN 0.514 nan 8.210 nan 0.000 0.432 215 G N 1.316 110.147 108.800 0.053 0.000 2.608 215 G HA2 0.422 4.379 3.960 -0.006 0.000 0.291 215 G HA3 0.422 4.379 3.960 -0.006 0.000 0.291 215 G C -2.694 172.239 174.900 0.056 0.000 1.425 215 G CA -0.548 44.584 45.100 0.055 0.000 0.787 215 G HN -0.258 nan 8.290 nan 0.000 0.484 216 P HA -0.077 nan 4.420 nan 0.000 0.221 216 P C 0.895 178.241 177.300 0.077 0.000 1.145 216 P CA 1.022 64.157 63.100 0.058 0.000 0.795 216 P CB 0.192 31.924 31.700 0.054 0.000 0.775 217 R N -2.440 118.114 120.500 0.092 0.000 2.592 217 R HA 0.349 4.686 4.340 -0.006 0.000 0.439 217 R C -0.719 175.672 176.300 0.151 0.000 0.995 217 R CA -0.294 55.881 56.100 0.125 0.000 1.141 217 R CB -0.168 30.215 30.300 0.139 0.000 1.495 217 R HN -0.188 nan 8.270 nan 0.000 0.579 218 T N 1.994 116.624 114.554 0.127 0.000 2.937 218 T HA 0.432 4.778 4.350 -0.006 0.000 0.297 218 T C -0.705 174.044 174.700 0.083 0.000 0.991 218 T CA -0.500 61.683 62.100 0.138 0.000 0.990 218 T CB 1.972 70.945 68.868 0.174 0.000 0.991 218 T HN 0.093 nan 8.240 nan 0.000 0.440 219 L N 2.609 123.875 121.223 0.071 0.000 2.325 219 L HA 0.684 5.021 4.340 -0.006 0.000 0.278 219 L C -0.008 176.835 176.870 -0.045 0.000 1.023 219 L CA -1.257 53.548 54.840 -0.058 0.000 0.811 219 L CB 1.846 43.794 42.059 -0.184 0.000 1.249 219 L HN 0.334 nan 8.230 nan 0.000 0.431 220 V N 2.583 122.440 119.914 -0.096 0.000 2.432 220 V HA 0.323 4.440 4.120 -0.006 0.000 0.275 220 V C -1.152 174.855 176.094 -0.144 0.000 1.043 220 V CA -0.232 62.063 62.300 -0.009 0.000 0.925 220 V CB 1.070 32.954 31.823 0.101 0.000 0.985 220 V HN 0.581 nan 8.190 nan 0.000 0.466 221 W N 5.168 126.465 121.300 -0.005 0.000 2.573 221 W HA 0.765 5.422 4.660 -0.006 0.000 0.326 221 W C 0.211 176.715 176.519 -0.024 0.000 1.049 221 W CA -0.034 57.299 57.345 -0.021 0.000 1.220 221 W CB 1.959 31.381 29.460 -0.063 0.000 1.373 221 W HN 0.773 nan 8.180 nan 0.000 0.507 222 S N -0.172 115.663 115.700 0.226 0.000 2.683 222 S HA 0.370 4.837 4.470 -0.006 0.000 0.269 222 S C -0.985 173.711 174.600 0.159 0.000 1.165 222 S CA -1.315 56.980 58.200 0.159 0.000 0.840 222 S CB 1.119 64.382 63.200 0.104 0.000 1.169 222 S HN 0.477 nan 8.310 nan 0.000 0.490 223 E N 1.214 121.497 120.200 0.139 0.000 2.404 223 E HA 0.126 4.472 4.350 -0.006 0.000 0.261 223 E C 1.086 177.739 176.600 0.087 0.000 1.074 223 E CA -0.096 56.379 56.400 0.126 0.000 0.917 223 E CB 0.651 30.417 29.700 0.110 0.000 0.965 223 E HN 0.698 nan 8.360 nan 0.000 0.433 224 K N 2.214 122.661 120.400 0.079 0.000 2.113 224 K HA -0.267 4.049 4.320 -0.006 0.000 0.208 224 K C 1.055 177.680 176.600 0.042 0.000 1.047 224 K CA 1.860 58.180 56.287 0.055 0.000 0.928 224 K CB -0.004 32.528 32.500 0.053 0.000 0.716 224 K HN 0.330 nan 8.250 nan 0.000 0.446 225 E N 0.477 120.703 120.200 0.043 0.000 2.331 225 E HA -0.161 4.185 4.350 -0.006 0.000 0.199 225 E C 1.387 178.002 176.600 0.026 0.000 1.008 225 E CA 1.223 57.641 56.400 0.030 0.000 0.843 225 E CB 0.071 29.788 29.700 0.028 0.000 0.761 225 E HN 0.442 nan 8.360 nan 0.000 0.507 226 Q N -1.357 118.464 119.800 0.035 0.000 2.217 226 Q HA 0.154 4.491 4.340 -0.006 0.000 0.217 226 Q C 1.543 177.568 176.000 0.042 0.000 0.844 226 Q CA -0.051 55.773 55.803 0.036 0.000 0.957 226 Q CB 0.818 29.583 28.738 0.045 0.000 1.127 226 Q HN 0.081 nan 8.270 nan 0.000 0.503 227 V N 0.754 120.690 119.914 0.036 0.000 2.255 227 V HA -0.300 3.816 4.120 -0.006 0.000 0.247 227 V C 2.158 178.268 176.094 0.026 0.000 1.051 227 V CA 2.368 64.686 62.300 0.030 0.000 1.018 227 V CB -0.346 31.483 31.823 0.010 0.000 0.641 227 V HN 0.484 nan 8.190 nan 0.000 0.445 228 E N 0.274 120.483 120.200 0.016 0.000 2.077 228 E HA -0.310 4.036 4.350 -0.006 0.000 0.193 228 E C 2.267 178.880 176.600 0.022 0.000 0.989 228 E CA 1.804 58.213 56.400 0.015 0.000 0.800 228 E CB -0.107 29.594 29.700 0.001 0.000 0.746 228 E HN 0.558 nan 8.360 nan 0.000 0.452 229 K N -0.045 120.357 120.400 0.003 0.000 2.097 229 K HA -0.074 4.242 4.320 -0.006 0.000 0.205 229 K C 2.139 178.710 176.600 -0.048 0.000 1.050 229 K CA 1.590 57.869 56.287 -0.015 0.000 0.938 229 K CB 0.015 32.498 32.500 -0.028 0.000 0.718 229 K HN -0.024 nan 8.250 nan 0.000 0.442 230 S N 0.341 116.026 115.700 -0.025 0.000 2.371 230 S HA -0.063 4.403 4.470 -0.006 0.000 0.224 230 S C 1.996 176.594 174.600 -0.003 0.000 1.029 230 S CA 0.915 59.091 58.200 -0.041 0.000 0.978 230 S CB -0.220 63.099 63.200 0.198 0.000 0.833 230 S HN 0.514 nan 8.310 nan 0.000 0.466 231 A N 0.597 123.454 122.820 0.061 0.000 1.908 231 A HA -0.161 4.156 4.320 -0.006 0.000 0.218 231 A C 1.968 179.586 177.584 0.057 0.000 1.181 231 A CA 1.700 53.783 52.037 0.078 0.000 0.627 231 A CB -0.922 18.116 19.000 0.062 0.000 0.818 231 A HN 0.597 nan 8.150 nan 0.000 0.445 232 Y N 0.141 120.400 120.300 -0.069 0.000 2.153 232 Y HA -0.121 4.425 4.550 -0.006 0.000 0.289 232 Y C 2.386 178.207 175.900 -0.133 0.000 1.127 232 Y CA 2.189 60.245 58.100 -0.074 0.000 1.131 232 Y CB -0.291 38.125 38.460 -0.072 0.000 0.995 232 Y HN 0.383 nan 8.280 nan 0.000 0.505 233 E N -0.157 119.929 120.200 -0.190 0.000 2.130 233 E HA -0.192 4.154 4.350 -0.006 0.000 0.196 233 E C 0.839 177.171 176.600 -0.447 0.000 0.998 233 E CA 1.665 57.784 56.400 -0.468 0.000 0.806 233 E CB -0.357 28.784 29.700 -0.931 0.000 0.738 233 E HN 0.471 nan 8.360 nan 0.000 0.459 234 F N -0.401 119.562 119.950 0.023 0.000 2.684 234 F HA 0.244 4.767 4.527 -0.006 0.000 0.298 234 F C 1.667 177.477 175.800 0.017 0.000 1.120 234 F CA 0.130 58.157 58.000 0.044 0.000 1.332 234 F CB -0.220 38.829 39.000 0.082 0.000 0.986 234 F HN -0.031 nan 8.300 nan 0.000 0.524 235 S N -1.004 114.718 115.700 0.038 0.000 2.507 235 S HA -0.152 4.314 4.470 -0.006 0.000 0.235 235 S C 1.419 176.035 174.600 0.027 0.000 0.988 235 S CA 0.853 59.055 58.200 0.003 0.000 0.944 235 S CB -0.436 62.697 63.200 -0.113 0.000 0.762 235 S HN 0.503 nan 8.310 nan 0.000 0.526 236 E N 1.040 121.273 120.200 0.056 0.000 2.482 236 E HA -0.000 4.346 4.350 -0.006 0.000 0.196 236 E C 1.543 178.186 176.600 0.071 0.000 1.047 236 E CA 0.734 57.169 56.400 0.059 0.000 0.869 236 E CB -0.330 29.426 29.700 0.093 0.000 0.836 236 E HN 0.533 nan 8.360 nan 0.000 0.520 237 T N 1.176 115.797 114.554 0.111 0.000 2.635 237 T HA -0.261 4.086 4.350 -0.006 0.000 0.267 237 T C 1.774 176.495 174.700 0.035 0.000 1.040 237 T CA 1.805 63.970 62.100 0.108 0.000 1.156 237 T CB -0.200 68.783 68.868 0.193 0.000 0.863 237 T HN 0.161 nan 8.240 nan 0.000 0.430 238 E N 1.156 121.381 120.200 0.041 0.000 2.058 238 E HA -0.104 4.242 4.350 -0.006 0.000 0.194 238 E C 2.423 179.020 176.600 -0.006 0.000 0.997 238 E CA 1.614 58.021 56.400 0.012 0.000 0.801 238 E CB -0.648 29.069 29.700 0.027 0.000 0.746 238 E HN 0.356 nan 8.360 nan 0.000 0.450 239 S N -0.290 115.408 115.700 -0.003 0.000 2.383 239 S HA -0.172 4.294 4.470 -0.006 0.000 0.229 239 S C 1.943 176.526 174.600 -0.028 0.000 1.030 239 S CA 1.627 59.815 58.200 -0.020 0.000 1.002 239 S CB -0.284 62.896 63.200 -0.033 0.000 0.829 239 S HN 0.338 nan 8.310 nan 0.000 0.467 240 M N 0.379 119.967 119.600 -0.019 0.000 2.254 240 M HA 0.000 4.476 4.480 -0.006 0.000 0.265 240 M C 1.946 178.224 176.300 -0.038 0.000 1.066 240 M CA 1.076 56.364 55.300 -0.018 0.000 1.123 240 M CB -0.473 32.134 32.600 0.012 0.000 1.388 240 M HN 0.243 nan 8.290 nan 0.000 0.425 241 L N 0.153 121.335 121.223 -0.067 0.000 2.017 241 L HA -0.230 4.107 4.340 -0.006 0.000 0.208 241 L C 2.444 179.315 176.870 0.003 0.000 1.073 241 L CA 1.515 56.313 54.840 -0.071 0.000 0.745 241 L CB -0.485 41.472 42.059 -0.170 0.000 0.894 241 L HN 0.232 nan 8.230 nan 0.000 0.432 242 K N 0.062 120.458 120.400 -0.008 0.000 2.063 242 K HA -0.172 4.144 4.320 -0.006 0.000 0.208 242 K C 2.003 178.590 176.600 -0.020 0.000 1.048 242 K CA 1.464 57.754 56.287 0.006 0.000 0.928 242 K CB -0.246 32.254 32.500 0.001 0.000 0.713 242 K HN 0.231 nan 8.250 nan 0.000 0.442 243 I N 0.916 121.462 120.570 -0.040 0.000 2.179 243 I HA -0.287 3.879 4.170 -0.006 0.000 0.242 243 I C 2.528 178.571 176.117 -0.124 0.000 1.088 243 I CA 1.196 62.458 61.300 -0.064 0.000 1.357 243 I CB -0.471 37.500 38.000 -0.049 0.000 1.051 243 I HN 0.151 nan 8.210 nan 0.000 0.409 244 A N 0.376 123.109 122.820 -0.145 0.000 1.908 244 A HA -0.265 4.051 4.320 -0.006 0.000 0.218 244 A C 2.266 179.454 177.584 -0.660 0.000 1.181 244 A CA 1.944 53.759 52.037 -0.371 0.000 0.627 244 A CB -0.674 18.204 19.000 -0.203 0.000 0.818 244 A HN 0.464 nan 8.150 nan 0.000 0.445 245 E N -0.900 119.158 120.200 -0.236 0.000 2.077 245 E HA -0.227 4.119 4.350 -0.006 0.000 0.193 245 E C 1.763 178.289 176.600 -0.123 0.000 0.989 245 E CA 1.199 57.576 56.400 -0.038 0.000 0.800 245 E CB -0.171 29.651 29.700 0.203 0.000 0.746 245 E HN 0.685 nan 8.360 nan 0.000 0.452 246 D N 0.409 120.742 120.400 -0.112 0.000 2.144 246 D HA -0.133 4.503 4.640 -0.006 0.000 0.199 246 D C 1.881 178.093 176.300 -0.147 0.000 0.984 246 D CA 0.941 54.884 54.000 -0.094 0.000 0.834 246 D CB 0.029 40.790 40.800 -0.065 0.000 0.955 246 D HN 0.103 nan 8.370 nan 0.000 0.465 247 L N -1.127 119.959 121.223 -0.229 0.000 2.179 247 L HA 0.203 4.540 4.340 -0.006 0.000 0.208 247 L C 2.341 179.027 176.870 -0.308 0.000 1.096 247 L CA 1.124 55.825 54.840 -0.232 0.000 0.779 247 L CB -0.177 41.753 42.059 -0.215 0.000 0.922 247 L HN 0.138 nan 8.230 nan 0.000 0.443 248 G N -1.130 107.327 108.800 -0.572 0.000 2.939 248 G HA2 0.459 4.415 3.960 -0.006 0.000 0.216 248 G HA3 0.459 4.415 3.960 -0.006 0.000 0.216 248 G C 0.679 175.354 174.900 -0.376 0.000 1.125 248 G CA 0.484 45.137 45.100 -0.745 0.000 0.766 248 G HN 0.494 nan 8.290 nan 0.000 0.541 249 G N -0.279 108.421 108.800 -0.167 0.000 2.655 249 G HA2 -0.006 3.950 3.960 -0.006 0.000 0.680 249 G HA3 -0.006 3.950 3.960 -0.006 0.000 0.680 249 G C -3.044 172.089 174.900 0.389 0.000 1.302 249 G CA -0.783 44.384 45.100 0.111 0.000 0.872 249 G HN 0.158 nan 8.290 nan 0.000 0.540 250 P HA 0.190 nan 4.420 nan 0.000 0.263 250 P C -0.389 177.180 177.300 0.448 0.000 1.175 250 P CA 0.255 63.551 63.100 0.325 0.000 0.761 250 P CB 0.156 31.952 31.700 0.159 0.000 0.794 251 Y N 4.470 124.963 120.300 0.321 0.000 2.537 251 Y HA 0.157 4.703 4.550 -0.006 0.000 0.339 251 Y C 1.220 177.108 175.900 -0.020 0.000 1.066 251 Y CA -0.041 58.115 58.100 0.092 0.000 1.357 251 Y CB 0.353 38.912 38.460 0.164 0.000 1.175 251 Y HN 0.208 nan 8.280 nan 0.000 0.525 252 V N 2.836 122.370 119.914 -0.633 0.000 3.647 252 V HA 0.047 4.163 4.120 -0.006 0.000 0.279 252 V C 0.534 176.190 176.094 -0.731 0.000 1.314 252 V CA 0.146 62.069 62.300 -0.629 0.000 1.125 252 V CB -0.783 30.629 31.823 -0.685 0.000 0.907 252 V HN 0.839 nan 8.190 nan 0.000 0.434 253 W N 1.106 121.929 121.300 -0.796 0.000 3.278 253 W HA 0.666 5.323 4.660 -0.006 0.000 0.308 253 W C 1.846 178.277 176.519 -0.148 0.000 1.253 253 W CA 0.630 57.674 57.345 -0.502 0.000 1.759 253 W CB 0.265 29.354 29.460 -0.617 0.000 1.093 253 W HN 0.488 nan 8.180 nan 0.000 0.648 254 G N 1.206 110.087 108.800 0.135 0.000 4.886 254 G HA2 -0.345 3.611 3.960 -0.006 0.000 0.305 254 G HA3 -0.345 3.611 3.960 -0.006 0.000 0.305 254 G C 0.465 175.602 174.900 0.395 0.000 1.483 254 G CA 0.410 45.651 45.100 0.234 0.000 1.029 254 G HN 0.364 nan 8.290 nan 0.000 0.746 255 Q N -0.350 119.671 119.800 0.369 0.000 2.221 255 Q HA 0.688 5.024 4.340 -0.006 0.000 0.242 255 Q C -0.937 175.353 176.000 0.484 0.000 0.940 255 Q CA -0.890 55.128 55.803 0.358 0.000 0.896 255 Q CB 1.774 30.661 28.738 0.249 0.000 1.226 255 Q HN 0.823 nan 8.270 nan 0.000 0.463 256 Y N 1.703 122.126 120.300 0.204 0.000 2.749 256 Y HA 0.318 4.864 4.550 -0.006 0.000 0.343 256 Y C -1.553 174.419 175.900 0.119 0.000 1.015 256 Y CA -0.860 57.316 58.100 0.126 0.000 1.270 256 Y CB 0.768 39.163 38.460 -0.107 0.000 1.097 256 Y HN 0.732 nan 8.280 nan 0.000 0.571 257 D N 3.950 124.260 120.400 -0.149 0.000 2.294 257 D HA 0.470 5.107 4.640 -0.006 0.000 0.250 257 D C -0.740 175.417 176.300 -0.239 0.000 1.058 257 D CA -0.074 53.899 54.000 -0.044 0.000 0.950 257 D CB 1.934 42.864 40.800 0.217 0.000 1.158 257 D HN 0.500 nan 8.370 nan 0.000 0.453 258 L N 1.199 122.393 121.223 -0.047 0.000 2.346 258 L HA 0.457 4.793 4.340 -0.006 0.000 0.276 258 L C -0.872 176.023 176.870 0.041 0.000 1.006 258 L CA -1.053 53.734 54.840 -0.088 0.000 0.817 258 L CB 1.772 43.765 42.059 -0.110 0.000 1.272 258 L HN 0.105 nan 8.230 nan 0.000 0.421 259 L N 3.951 125.127 121.223 -0.079 0.000 2.313 259 L HA 0.573 4.909 4.340 -0.006 0.000 0.283 259 L C -0.844 175.889 176.870 -0.229 0.000 1.013 259 L CA -0.305 54.440 54.840 -0.158 0.000 0.816 259 L CB 1.846 43.603 42.059 -0.504 0.000 1.236 259 L HN 0.260 nan 8.230 nan 0.000 0.419 260 V N 6.353 126.203 119.914 -0.106 0.000 2.348 260 V HA 0.313 4.430 4.120 -0.006 0.000 0.270 260 V C 0.486 176.474 176.094 -0.178 0.000 1.037 260 V CA -0.675 61.570 62.300 -0.091 0.000 0.872 260 V CB 0.872 32.750 31.823 0.092 0.000 1.002 260 V HN 0.582 nan 8.190 nan 0.000 0.464 261 L N 6.523 127.543 121.223 -0.338 0.000 2.479 261 L HA 0.442 4.779 4.340 -0.006 0.000 0.248 261 L C -1.911 174.781 176.870 -0.297 0.000 1.205 261 L CA -1.495 53.083 54.840 -0.437 0.000 0.817 261 L CB 0.260 41.838 42.059 -0.802 0.000 1.162 261 L HN 0.379 nan 8.230 nan 0.000 0.486 262 P HA 0.164 nan 4.420 nan 0.000 0.273 262 P C -2.098 175.149 177.300 -0.089 0.000 1.250 262 P CA -1.040 61.915 63.100 -0.241 0.000 0.793 262 P CB -0.135 31.375 31.700 -0.316 0.000 1.011 263 P HA -0.094 nan 4.420 nan 0.000 0.230 263 P C 0.937 178.287 177.300 0.083 0.000 1.158 263 P CA 1.218 64.343 63.100 0.043 0.000 0.769 263 P CB -0.296 31.431 31.700 0.045 0.000 0.807 264 S N -2.091 113.686 115.700 0.130 0.000 2.593 264 S HA 0.028 4.494 4.470 -0.006 0.000 0.217 264 S C 0.491 175.209 174.600 0.195 0.000 0.966 264 S CA -0.527 57.781 58.200 0.180 0.000 0.914 264 S CB -1.245 62.113 63.200 0.263 0.000 0.776 264 S HN -0.049 nan 8.310 nan 0.000 0.523 265 F N 4.778 124.690 119.950 -0.064 0.000 2.612 265 F HA 0.237 4.761 4.527 -0.005 0.000 0.389 265 F C -1.618 174.051 175.800 -0.218 0.000 1.055 265 F CA -2.187 55.691 58.000 -0.203 0.000 1.232 265 F CB 0.773 39.555 39.000 -0.363 0.000 1.044 265 F HN 0.034 nan 8.300 nan 0.000 0.560 266 P HA -0.069 nan 4.420 nan 0.000 0.233 266 P C -1.044 175.552 177.300 -1.174 0.000 1.167 266 P CA 1.323 63.786 63.100 -1.062 0.000 0.770 266 P CB 0.043 30.917 31.700 -1.377 0.000 0.837 267 Y N -2.136 117.733 120.300 -0.717 0.000 2.605 267 Y HA 0.564 5.109 4.550 -0.007 0.000 0.343 267 Y C 2.047 177.911 175.900 -0.059 0.000 1.036 267 Y CA -0.730 57.154 58.100 -0.361 0.000 1.065 267 Y CB 0.208 38.478 38.460 -0.317 0.000 1.288 267 Y HN -0.325 nan 8.280 nan 0.000 0.481 268 G N 0.145 109.016 108.800 0.119 0.000 2.440 268 G HA2 0.264 4.221 3.960 -0.006 0.000 0.218 268 G HA3 0.264 4.221 3.960 -0.006 0.000 0.218 268 G C 0.426 175.473 174.900 0.244 0.000 1.154 268 G CA 1.021 46.188 45.100 0.112 0.000 0.767 268 G HN 0.982 nan 8.290 nan 0.000 0.552 269 G N -2.037 106.951 108.800 0.313 0.000 2.660 269 G HA2 0.518 4.474 3.960 -0.006 0.000 0.290 269 G HA3 0.518 4.474 3.960 -0.006 0.000 0.290 269 G C -1.865 173.271 174.900 0.393 0.000 1.432 269 G CA -0.660 44.657 45.100 0.361 0.000 0.807 269 G HN 0.219 nan 8.290 nan 0.000 0.485 270 M N 1.691 121.500 119.600 0.348 0.000 2.183 270 M HA 0.330 4.807 4.480 -0.006 0.000 0.277 270 M C 0.059 176.408 176.300 0.081 0.000 0.995 270 M CA -1.508 53.922 55.300 0.217 0.000 0.969 270 M CB 1.823 34.607 32.600 0.307 0.000 1.659 270 M HN 0.586 nan 8.290 nan 0.000 0.462 271 E N 2.522 122.753 120.200 0.051 0.000 2.888 271 E HA 0.029 4.375 4.350 -0.006 0.000 0.271 271 E C -1.064 175.450 176.600 -0.144 0.000 1.527 271 E CA 0.071 56.480 56.400 0.015 0.000 1.700 271 E CB -1.151 28.563 29.700 0.023 0.000 1.410 271 E HN 0.758 nan 8.360 nan 0.000 0.445 272 N N 3.392 121.964 118.700 -0.214 0.000 2.454 272 N HA 0.063 4.799 4.740 -0.006 0.000 0.260 272 N C -2.376 172.966 175.510 -0.280 0.000 1.218 272 N CA -0.958 51.905 53.050 -0.311 0.000 0.904 272 N CB 0.479 38.654 38.487 -0.519 0.000 1.065 272 N HN 0.238 nan 8.380 nan 0.000 0.462 273 P HA -0.032 nan 4.420 nan 0.000 0.268 273 P C 0.099 177.285 177.300 -0.191 0.000 1.204 273 P CA -0.075 62.740 63.100 -0.475 0.000 0.768 273 P CB 0.573 31.894 31.700 -0.631 0.000 0.842 274 C N 0.851 120.099 119.300 -0.087 0.000 5.421 274 C HA -0.203 4.254 4.460 -0.006 0.000 0.284 274 C C 0.470 175.440 174.990 -0.033 0.000 1.996 274 C CA 0.689 59.740 59.018 0.055 0.000 1.808 274 C CB -2.474 25.324 27.740 0.097 0.000 2.619 274 C HN 0.660 nan 8.230 nan 0.000 0.505 275 L N 1.041 122.201 121.223 -0.106 0.000 2.549 275 L HA 0.448 4.785 4.340 -0.006 0.000 0.260 275 L C 0.016 176.871 176.870 -0.025 0.000 1.109 275 L CA 0.409 55.211 54.840 -0.063 0.000 0.900 275 L CB 0.734 42.819 42.059 0.044 0.000 1.119 275 L HN 0.174 nan 8.230 nan 0.000 0.471 276 T N 3.802 118.249 114.554 -0.178 0.000 2.916 276 T HA 0.333 4.679 4.350 -0.006 0.000 0.303 276 T C -0.250 174.553 174.700 0.172 0.000 1.025 276 T CA 0.594 62.670 62.100 -0.040 0.000 1.142 276 T CB -0.027 68.790 68.868 -0.084 0.000 0.947 276 T HN 0.145 nan 8.240 nan 0.000 0.544 277 F N 3.433 123.262 119.950 -0.201 0.000 2.408 277 F HA 0.538 5.061 4.527 -0.006 0.000 0.344 277 F C 0.530 176.130 175.800 -0.334 0.000 1.112 277 F CA -1.565 56.203 58.000 -0.387 0.000 1.096 277 F CB 0.803 39.449 39.000 -0.590 0.000 1.129 277 F HN 0.276 nan 8.300 nan 0.000 0.486 278 V N -0.532 119.238 119.914 -0.240 0.000 3.001 278 V HA 0.678 4.794 4.120 -0.006 0.000 0.314 278 V C -0.191 175.832 176.094 -0.119 0.000 1.099 278 V CA -0.870 61.362 62.300 -0.113 0.000 0.989 278 V CB 1.438 33.162 31.823 -0.166 0.000 1.040 278 V HN 0.710 nan 8.190 nan 0.000 0.434 279 T N 2.577 117.196 114.554 0.108 0.000 2.913 279 T HA 0.408 4.754 4.350 -0.006 0.000 0.297 279 T C -1.243 173.533 174.700 0.128 0.000 1.029 279 T CA -0.953 61.233 62.100 0.143 0.000 1.104 279 T CB 1.245 70.225 68.868 0.186 0.000 0.964 279 T HN 0.842 nan 8.240 nan 0.000 0.532 280 P HA 0.002 nan 4.420 nan 0.000 0.233 280 P C 1.342 178.726 177.300 0.140 0.000 1.167 280 P CA 0.704 63.876 63.100 0.120 0.000 0.770 280 P CB -0.355 31.380 31.700 0.059 0.000 0.837 281 T N -2.644 112.006 114.554 0.160 0.000 3.025 281 T HA -0.058 4.289 4.350 -0.006 0.000 0.270 281 T C 1.757 176.578 174.700 0.201 0.000 1.126 281 T CA 0.604 62.817 62.100 0.189 0.000 1.105 281 T CB -1.161 67.891 68.868 0.307 0.000 0.884 281 T HN 0.080 nan 8.240 nan 0.000 0.522 282 L N -0.107 121.255 121.223 0.233 0.000 2.395 282 L HA 0.253 4.590 4.340 -0.006 0.000 0.218 282 L C 1.201 178.185 176.870 0.190 0.000 1.130 282 L CA 0.401 55.406 54.840 0.274 0.000 0.826 282 L CB -0.445 41.885 42.059 0.451 0.000 0.941 282 L HN 0.307 nan 8.230 nan 0.000 0.451 283 L N 0.938 122.237 121.223 0.127 0.000 2.416 283 L HA 0.078 4.415 4.340 -0.006 0.000 0.243 283 L C 1.648 178.526 176.870 0.013 0.000 1.373 283 L CA -0.431 54.416 54.840 0.012 0.000 1.227 283 L CB -0.038 42.029 42.059 0.013 0.000 1.428 283 L HN 0.109 nan 8.230 nan 0.000 0.425 284 A N 0.803 123.635 122.820 0.021 0.000 2.119 284 A HA 0.238 4.555 4.320 -0.006 0.000 0.216 284 A C 1.902 179.491 177.584 0.008 0.000 1.152 284 A CA 0.919 52.966 52.037 0.017 0.000 0.708 284 A CB -0.103 18.910 19.000 0.023 0.000 0.805 284 A HN 0.770 nan 8.150 nan 0.000 0.460 285 G N -0.181 108.626 108.800 0.012 0.000 2.194 285 G HA2 -0.268 3.689 3.960 -0.006 0.000 0.236 285 G HA3 -0.268 3.689 3.960 -0.006 0.000 0.236 285 G C 0.243 175.206 174.900 0.104 0.000 0.987 285 G CA 0.947 46.059 45.100 0.020 0.000 0.635 285 G HN 0.957 nan 8.290 nan 0.000 0.520 286 D N -0.537 119.933 120.400 0.118 0.000 2.562 286 D HA 0.219 4.855 4.640 -0.006 0.000 0.246 286 D C 0.962 177.328 176.300 0.111 0.000 1.347 286 D CA 0.415 54.508 54.000 0.155 0.000 0.800 286 D CB -0.484 40.355 40.800 0.066 0.000 1.111 286 D HN 0.501 nan 8.370 nan 0.000 0.508 287 K N -0.153 120.293 120.400 0.076 0.000 3.407 287 K HA -0.218 4.098 4.320 -0.006 0.000 0.312 287 K C 1.090 177.752 176.600 0.104 0.000 1.302 287 K CA 1.071 57.391 56.287 0.055 0.000 0.931 287 K CB -2.409 30.100 32.500 0.015 0.000 1.257 287 K HN 0.322 nan 8.250 nan 0.000 0.454 288 S N 0.275 116.014 115.700 0.065 0.000 2.515 288 S HA -0.011 4.456 4.470 -0.006 0.000 0.231 288 S C 1.303 175.959 174.600 0.094 0.000 0.987 288 S CA 0.563 58.781 58.200 0.030 0.000 0.936 288 S CB -0.055 63.062 63.200 -0.139 0.000 0.766 288 S HN 0.411 nan 8.310 nan 0.000 0.528 289 L N 2.294 123.602 121.223 0.141 0.000 2.741 289 L HA 0.275 4.611 4.340 -0.006 0.000 0.237 289 L C 1.996 179.021 176.870 0.260 0.000 1.178 289 L CA 0.246 55.201 54.840 0.191 0.000 0.973 289 L CB -0.200 41.968 42.059 0.180 0.000 1.255 289 L HN 0.410 nan 8.230 nan 0.000 0.498 290 S N -0.388 115.486 115.700 0.289 0.000 2.507 290 S HA -0.159 4.307 4.470 -0.006 0.000 0.235 290 S C 1.754 176.530 174.600 0.293 0.000 0.988 290 S CA 0.862 59.255 58.200 0.321 0.000 0.944 290 S CB -0.512 62.881 63.200 0.321 0.000 0.762 290 S HN 0.669 nan 8.310 nan 0.000 0.526 291 N N 2.157 121.030 118.700 0.289 0.000 2.272 291 N HA -0.120 4.617 4.740 -0.006 0.000 0.185 291 N C 1.522 177.169 175.510 0.228 0.000 1.014 291 N CA 1.444 54.647 53.050 0.254 0.000 0.870 291 N CB -0.824 37.794 38.487 0.218 0.000 0.975 291 N HN 0.427 nan 8.380 nan 0.000 0.433 292 V N 1.724 121.762 119.914 0.207 0.000 2.343 292 V HA -0.183 3.934 4.120 -0.006 0.000 0.247 292 V C 2.600 178.831 176.094 0.229 0.000 1.051 292 V CA 1.033 63.446 62.300 0.188 0.000 1.036 292 V CB -0.413 31.498 31.823 0.146 0.000 0.654 292 V HN 0.217 nan 8.190 nan 0.000 0.451 293 I N 0.850 121.543 120.570 0.206 0.000 2.179 293 I HA -0.206 3.960 4.170 -0.006 0.000 0.242 293 I C 2.763 179.002 176.117 0.204 0.000 1.088 293 I CA 1.937 63.351 61.300 0.190 0.000 1.357 293 I CB -1.835 36.271 38.000 0.177 0.000 1.051 293 I HN 0.307 nan 8.210 nan 0.000 0.409 294 A N 0.251 123.192 122.820 0.203 0.000 1.908 294 A HA -0.302 4.014 4.320 -0.006 0.000 0.218 294 A C 2.325 180.013 177.584 0.174 0.000 1.181 294 A CA 2.248 54.385 52.037 0.166 0.000 0.627 294 A CB -1.205 17.901 19.000 0.177 0.000 0.818 294 A HN 0.567 nan 8.150 nan 0.000 0.445 295 H N -0.356 118.790 119.070 0.128 0.000 2.290 295 H HA -0.123 4.429 4.556 -0.006 0.000 0.298 295 H C 2.053 177.465 175.328 0.139 0.000 1.087 295 H CA 2.055 58.169 56.048 0.110 0.000 1.291 295 H CB 0.069 29.913 29.762 0.137 0.000 1.369 295 H HN 0.383 nan 8.280 nan 0.000 0.492 296 E N 0.429 120.847 120.200 0.364 0.000 2.077 296 E HA -0.144 4.202 4.350 -0.006 0.000 0.193 296 E C 2.596 179.388 176.600 0.319 0.000 0.989 296 E CA 1.098 57.733 56.400 0.392 0.000 0.800 296 E CB -0.323 29.608 29.700 0.385 0.000 0.746 296 E HN 0.602 nan 8.360 nan 0.000 0.452 297 I N 1.081 121.770 120.570 0.199 0.000 2.127 297 I HA -0.302 3.865 4.170 -0.006 0.000 0.241 297 I C 2.340 178.613 176.117 0.260 0.000 1.075 297 I CA 1.180 62.492 61.300 0.021 0.000 1.334 297 I CB -0.297 37.621 38.000 -0.137 0.000 1.040 297 I HN -0.022 nan 8.210 nan 0.000 0.405 298 S N -0.514 115.311 115.700 0.209 0.000 2.387 298 S HA -0.247 4.220 4.470 -0.006 0.000 0.230 298 S C 1.926 176.699 174.600 0.288 0.000 1.035 298 S CA 1.181 59.530 58.200 0.248 0.000 1.014 298 S CB -0.563 62.651 63.200 0.025 0.000 0.836 298 S HN 0.430 nan 8.310 nan 0.000 0.466 299 H N 1.403 120.562 119.070 0.150 0.000 2.489 299 H HA 0.023 4.575 4.556 -0.006 0.000 0.295 299 H C 2.193 177.565 175.328 0.073 0.000 1.082 299 H CA 1.117 57.226 56.048 0.102 0.000 1.295 299 H CB -0.436 29.363 29.762 0.060 0.000 1.380 299 H HN 0.323 nan 8.280 nan 0.000 0.548 300 S N -0.507 115.294 115.700 0.169 0.000 2.469 300 S HA -0.137 4.329 4.470 -0.006 0.000 0.238 300 S C 1.589 176.063 174.600 -0.210 0.000 0.998 300 S CA 0.629 58.720 58.200 -0.180 0.000 0.957 300 S CB 0.019 63.054 63.200 -0.275 0.000 0.764 300 S HN 0.543 nan 8.310 nan 0.000 0.514 301 W N 1.068 122.485 121.300 0.195 0.000 3.330 301 W HA 0.151 4.807 4.660 -0.007 0.000 0.243 301 W C 0.707 177.271 176.519 0.076 0.000 0.954 301 W CA 0.327 57.746 57.345 0.124 0.000 2.074 301 W CB -1.040 28.474 29.460 0.091 0.000 1.096 301 W HN 0.154 nan 8.180 nan 0.000 0.643 302 T N -0.485 114.287 114.554 0.364 0.000 2.875 302 T HA 0.576 4.923 4.350 -0.006 0.000 0.307 302 T C 0.624 175.499 174.700 0.292 0.000 1.013 302 T CA 0.600 62.847 62.100 0.245 0.000 0.970 302 T CB 0.814 69.838 68.868 0.260 0.000 0.986 302 T HN 0.400 nan 8.240 nan 0.000 0.536 303 G N 4.435 113.362 108.800 0.210 0.000 3.131 303 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.198 303 G HA3 -0.246 3.710 3.960 -0.006 0.000 0.198 303 G C 0.960 175.948 174.900 0.146 0.000 1.435 303 G CA -0.044 45.197 45.100 0.234 0.000 1.016 303 G HN 0.537 nan 8.290 nan 0.000 0.499 304 N N 0.638 119.398 118.700 0.101 0.000 2.336 304 N HA 0.274 5.010 4.740 -0.006 0.000 0.177 304 N C 2.252 177.876 175.510 0.189 0.000 1.018 304 N CA 1.125 54.197 53.050 0.035 0.000 0.878 304 N CB -0.111 38.231 38.487 -0.243 0.000 0.997 304 N HN 0.481 nan 8.380 nan 0.000 0.433 305 L N 0.075 121.366 121.223 0.114 0.000 2.121 305 L HA 0.149 4.485 4.340 -0.006 0.000 0.200 305 L C 0.111 176.892 176.870 -0.148 0.000 1.077 305 L CA 0.467 55.243 54.840 -0.106 0.000 0.766 305 L CB 0.037 41.962 42.059 -0.223 0.000 0.931 305 L HN -0.136 nan 8.230 nan 0.000 0.452 306 V N 0.547 120.393 119.914 -0.114 0.000 2.385 306 V HA 0.231 4.347 4.120 -0.006 0.000 0.269 306 V C -0.205 175.842 176.094 -0.079 0.000 1.043 306 V CA -0.242 61.961 62.300 -0.161 0.000 0.906 306 V CB 0.928 32.553 31.823 -0.330 0.000 0.995 306 V HN 0.194 nan 8.190 nan 0.000 0.467 307 T N 4.937 119.444 114.554 -0.079 0.000 2.829 307 T HA 0.330 4.676 4.350 -0.006 0.000 0.280 307 T C 0.111 174.753 174.700 -0.096 0.000 0.999 307 T CA -0.692 61.392 62.100 -0.026 0.000 0.983 307 T CB 0.902 69.782 68.868 0.020 0.000 0.968 307 T HN 0.877 nan 8.240 nan 0.000 0.446 308 N N 2.276 120.917 118.700 -0.099 0.000 2.412 308 N HA 0.037 4.773 4.740 -0.006 0.000 0.254 308 N C 0.743 176.121 175.510 -0.219 0.000 1.232 308 N CA -0.351 52.609 53.050 -0.151 0.000 0.880 308 N CB 1.274 39.704 38.487 -0.094 0.000 1.076 308 N HN 0.508 nan 8.380 nan 0.000 0.458 309 K N 0.530 120.826 120.400 -0.173 0.000 2.103 309 K HA -0.061 4.255 4.320 -0.006 0.000 0.204 309 K C 0.684 177.169 176.600 -0.191 0.000 1.052 309 K CA 1.239 57.431 56.287 -0.159 0.000 0.945 309 K CB 0.128 32.553 32.500 -0.125 0.000 0.722 309 K HN 0.868 nan 8.250 nan 0.000 0.443 310 T N -4.982 109.498 114.554 -0.123 0.000 2.865 310 T HA 0.209 4.556 4.350 -0.006 0.000 0.294 310 T C -0.031 174.520 174.700 -0.250 0.000 1.119 310 T CA -0.910 61.061 62.100 -0.215 0.000 1.007 310 T CB 0.369 69.252 68.868 0.025 0.000 1.225 310 T HN 0.260 nan 8.240 nan 0.000 0.515 311 W N 0.165 121.476 121.300 0.018 0.000 2.825 311 W HA 0.135 4.790 4.660 -0.008 0.000 0.243 311 W C 1.245 177.758 176.519 -0.011 0.000 1.293 311 W CA -0.135 57.186 57.345 -0.039 0.000 1.403 311 W CB -0.157 29.206 29.460 -0.161 0.000 1.134 311 W HN 0.708 nan 8.180 nan 0.000 0.666 312 D N -1.113 119.339 120.400 0.088 0.000 2.218 312 D HA -0.144 4.492 4.640 -0.006 0.000 0.204 312 D C 1.387 177.570 176.300 -0.196 0.000 0.976 312 D CA 1.302 55.241 54.000 -0.101 0.000 0.853 312 D CB -0.332 40.297 40.800 -0.285 0.000 0.939 312 D HN 0.344 nan 8.370 nan 0.000 0.481 313 H N -0.964 118.233 119.070 0.212 0.000 2.487 313 H HA 0.071 4.624 4.556 -0.005 0.000 0.290 313 H C 1.118 176.518 175.328 0.120 0.000 1.081 313 H CA -0.411 55.751 56.048 0.189 0.000 1.116 313 H CB -0.206 29.587 29.762 0.052 0.000 1.560 313 H HN 0.049 nan 8.280 nan 0.000 0.548 314 F N 2.753 122.789 119.950 0.144 0.000 2.147 314 F HA -0.302 4.221 4.527 -0.006 0.000 0.301 314 F C 2.402 178.250 175.800 0.080 0.000 1.084 314 F CA 1.474 59.559 58.000 0.142 0.000 1.268 314 F CB -0.343 38.790 39.000 0.222 0.000 1.009 314 F HN 0.413 nan 8.300 nan 0.000 0.486 315 W N 0.895 122.188 121.300 -0.012 0.000 2.325 315 W HA -0.265 4.391 4.660 -0.007 0.000 0.299 315 W C 1.705 178.157 176.519 -0.112 0.000 1.215 315 W CA 1.445 58.703 57.345 -0.145 0.000 1.244 315 W CB -1.561 27.855 29.460 -0.073 0.000 1.140 315 W HN 0.159 nan 8.180 nan 0.000 0.523 316 L N 1.451 122.084 121.223 -0.985 0.000 2.012 316 L HA -0.298 4.038 4.340 -0.006 0.000 0.210 316 L C 2.621 179.348 176.870 -0.237 0.000 1.073 316 L CA 2.108 56.435 54.840 -0.854 0.000 0.748 316 L CB -1.253 40.399 42.059 -0.678 0.000 0.891 316 L HN -0.008 nan 8.230 nan 0.000 0.431 317 N N -0.342 118.248 118.700 -0.182 0.000 2.043 317 N HA -0.184 4.553 4.740 -0.006 0.000 0.193 317 N C 1.841 177.308 175.510 -0.072 0.000 1.037 317 N CA 1.333 54.360 53.050 -0.039 0.000 0.851 317 N CB -0.143 38.348 38.487 0.006 0.000 1.027 317 N HN 0.274 nan 8.380 nan 0.000 0.422 318 E N -0.474 119.503 120.200 -0.373 0.000 2.086 318 E HA 0.071 4.418 4.350 -0.006 0.000 0.190 318 E C 2.083 178.615 176.600 -0.113 0.000 0.975 318 E CA 0.808 56.954 56.400 -0.423 0.000 0.813 318 E CB -0.763 28.241 29.700 -1.160 0.000 0.768 318 E HN 0.401 nan 8.360 nan 0.000 0.457 319 G N 0.802 109.593 108.800 -0.015 0.000 2.421 319 G HA2 -0.264 3.693 3.960 -0.006 0.000 0.216 319 G HA3 -0.264 3.693 3.960 -0.006 0.000 0.216 319 G C 1.249 176.228 174.900 0.131 0.000 1.171 319 G CA 1.011 46.199 45.100 0.146 0.000 0.775 319 G HN 0.322 nan 8.290 nan 0.000 0.543 320 H N -0.121 119.017 119.070 0.114 0.000 2.423 320 H HA 0.030 4.582 4.556 -0.006 0.000 0.297 320 H C 2.874 178.335 175.328 0.222 0.000 1.075 320 H CA 1.665 57.834 56.048 0.203 0.000 1.342 320 H CB -0.089 29.764 29.762 0.152 0.000 1.395 320 H HN 0.281 nan 8.280 nan 0.000 0.530 321 T N -0.306 114.331 114.554 0.138 0.000 2.737 321 T HA -0.111 4.235 4.350 -0.006 0.000 0.265 321 T C 2.297 176.988 174.700 -0.016 0.000 1.038 321 T CA 1.194 63.217 62.100 -0.129 0.000 1.144 321 T CB -0.361 68.070 68.868 -0.728 0.000 0.866 321 T HN 0.090 nan 8.240 nan 0.000 0.434 322 V N 0.572 120.585 119.914 0.166 0.000 2.343 322 V HA -0.175 3.941 4.120 -0.006 0.000 0.247 322 V C 2.022 178.298 176.094 0.303 0.000 1.051 322 V CA 1.591 64.055 62.300 0.273 0.000 1.036 322 V CB -0.705 31.300 31.823 0.302 0.000 0.654 322 V HN 0.497 nan 8.190 nan 0.000 0.451 323 Y N 0.271 120.815 120.300 0.406 0.000 2.128 323 Y HA -0.247 4.299 4.550 -0.006 0.000 0.284 323 Y C 2.237 178.352 175.900 0.359 0.000 1.154 323 Y CA 1.808 60.203 58.100 0.493 0.000 1.149 323 Y CB -0.203 38.501 38.460 0.407 0.000 0.976 323 Y HN 0.133 nan 8.280 nan 0.000 0.505 324 L N 0.031 121.470 121.223 0.361 0.000 2.056 324 L HA -0.196 4.140 4.340 -0.006 0.000 0.207 324 L C 2.588 179.537 176.870 0.131 0.000 1.078 324 L CA 1.728 56.708 54.840 0.234 0.000 0.749 324 L CB -0.648 41.527 42.059 0.193 0.000 0.901 324 L HN 0.329 nan 8.230 nan 0.000 0.433 325 E N 0.631 120.897 120.200 0.109 0.000 2.065 325 E HA -0.312 4.035 4.350 -0.006 0.000 0.201 325 E C 2.298 178.941 176.600 0.072 0.000 1.016 325 E CA 1.755 58.217 56.400 0.104 0.000 0.818 325 E CB -0.018 29.775 29.700 0.155 0.000 0.749 325 E HN 0.392 nan 8.360 nan 0.000 0.453 326 R N -0.867 119.626 120.500 -0.010 0.000 2.115 326 R HA -0.096 4.241 4.340 -0.006 0.000 0.230 326 R C 2.578 178.834 176.300 -0.073 0.000 1.111 326 R CA 1.187 57.226 56.100 -0.102 0.000 0.976 326 R CB -0.311 29.832 30.300 -0.262 0.000 0.870 326 R HN 0.379 nan 8.270 nan 0.000 0.445 327 H N 0.660 119.701 119.070 -0.050 0.000 2.353 327 H HA -0.065 4.487 4.556 -0.006 0.000 0.300 327 H C 2.158 177.497 175.328 0.018 0.000 1.090 327 H CA 1.400 57.431 56.048 -0.029 0.000 1.327 327 H CB -0.076 29.638 29.762 -0.080 0.000 1.383 327 H HN 0.170 nan 8.280 nan 0.000 0.508 328 I N -0.241 120.418 120.570 0.149 0.000 2.142 328 I HA -0.307 3.859 4.170 -0.006 0.000 0.240 328 I C 2.679 178.860 176.117 0.107 0.000 1.078 328 I CA 1.048 62.404 61.300 0.092 0.000 1.343 328 I CB -0.303 37.741 38.000 0.074 0.000 1.046 328 I HN 0.213 nan 8.210 nan 0.000 0.405 329 C N 0.857 120.265 119.300 0.179 0.000 2.425 329 C HA -0.079 4.378 4.460 -0.006 0.000 0.277 329 C C 2.971 178.183 174.990 0.369 0.000 1.280 329 C CA 0.912 60.130 59.018 0.333 0.000 1.744 329 C CB -1.765 26.238 27.740 0.439 0.000 1.989 329 C HN 0.684 nan 8.230 nan 0.000 0.491 330 G N 0.456 109.416 108.800 0.267 0.000 2.440 330 G HA2 -0.277 3.680 3.960 -0.006 0.000 0.218 330 G HA3 -0.277 3.680 3.960 -0.006 0.000 0.218 330 G C 1.654 176.654 174.900 0.166 0.000 1.154 330 G CA 1.159 46.413 45.100 0.257 0.000 0.767 330 G HN 0.519 nan 8.290 nan 0.000 0.552 331 R N 0.273 120.836 120.500 0.107 0.000 2.081 331 R HA 0.105 4.441 4.340 -0.006 0.000 0.235 331 R C 2.522 178.774 176.300 -0.081 0.000 1.131 331 R CA 1.142 57.259 56.100 0.027 0.000 0.960 331 R CB -0.696 29.611 30.300 0.013 0.000 0.856 331 R HN 0.392 nan 8.270 nan 0.000 0.436 332 L N -1.056 120.049 121.223 -0.198 0.000 2.056 332 L HA -0.062 4.274 4.340 -0.006 0.000 0.207 332 L C 1.178 177.602 176.870 -0.743 0.000 1.078 332 L CA 1.214 55.698 54.840 -0.593 0.000 0.749 332 L CB -0.114 41.389 42.059 -0.927 0.000 0.901 332 L HN 0.210 nan 8.230 nan 0.000 0.433 333 F N -1.152 118.811 119.950 0.021 0.000 2.746 333 F HA 0.462 4.985 4.527 -0.006 0.000 0.320 333 F C 0.892 176.687 175.800 -0.009 0.000 1.097 333 F CA 0.035 57.980 58.000 -0.091 0.000 1.195 333 F CB 0.513 39.273 39.000 -0.401 0.000 1.056 333 F HN -0.003 nan 8.300 nan 0.000 0.562 334 G N 0.877 109.801 108.800 0.206 0.000 2.576 334 G HA2 -0.118 3.838 3.960 -0.006 0.000 0.686 334 G HA3 -0.118 3.838 3.960 -0.006 0.000 0.686 334 G C 0.069 175.110 174.900 0.235 0.000 1.242 334 G CA -0.368 44.837 45.100 0.174 0.000 0.819 334 G HN 0.042 nan 8.290 nan 0.000 0.655 335 E N 0.378 120.686 120.200 0.179 0.000 2.160 335 E HA -0.075 4.271 4.350 -0.006 0.000 0.195 335 E C 2.283 179.002 176.600 0.197 0.000 0.991 335 E CA 2.193 58.709 56.400 0.193 0.000 0.810 335 E CB -0.105 29.673 29.700 0.130 0.000 0.742 335 E HN 0.606 nan 8.360 nan 0.000 0.466 336 K N -0.855 119.639 120.400 0.155 0.000 2.152 336 K HA -0.147 4.170 4.320 -0.006 0.000 0.206 336 K C 1.932 178.718 176.600 0.310 0.000 1.048 336 K CA 1.264 57.656 56.287 0.175 0.000 0.933 336 K CB -0.295 32.282 32.500 0.128 0.000 0.721 336 K HN 0.170 nan 8.250 nan 0.000 0.447 337 F N 1.846 121.879 119.950 0.139 0.000 2.128 337 F HA -0.074 4.450 4.527 -0.005 0.000 0.295 337 F C 2.462 178.397 175.800 0.226 0.000 1.100 337 F CA 1.137 59.220 58.000 0.138 0.000 1.260 337 F CB -0.198 38.841 39.000 0.066 0.000 1.009 337 F HN -0.164 nan 8.300 nan 0.000 0.476 338 R N -0.518 120.099 120.500 0.196 0.000 2.113 338 R HA -0.245 4.092 4.340 -0.006 0.000 0.244 338 R C 2.432 178.757 176.300 0.042 0.000 1.142 338 R CA 2.279 58.410 56.100 0.053 0.000 0.953 338 R CB -0.833 29.536 30.300 0.117 0.000 0.860 338 R HN 0.457 nan 8.270 nan 0.000 0.438 339 H N -1.251 117.869 119.070 0.084 0.000 2.353 339 H HA -0.181 4.371 4.556 -0.006 0.000 0.300 339 H C 2.012 177.420 175.328 0.133 0.000 1.090 339 H CA 1.731 57.875 56.048 0.159 0.000 1.327 339 H CB -0.234 29.681 29.762 0.257 0.000 1.383 339 H HN 0.297 nan 8.280 nan 0.000 0.508 340 F N 2.148 122.144 119.950 0.078 0.000 2.095 340 F HA -0.210 4.314 4.527 -0.005 0.000 0.298 340 F C 1.870 177.578 175.800 -0.154 0.000 1.104 340 F CA 1.774 59.762 58.000 -0.021 0.000 1.232 340 F CB -0.368 38.623 39.000 -0.015 0.000 0.987 340 F HN 0.036 nan 8.300 nan 0.000 0.475 341 N N 0.259 118.807 118.700 -0.253 0.000 2.216 341 N HA -0.084 4.653 4.740 -0.006 0.000 0.183 341 N C 2.039 177.307 175.510 -0.404 0.000 1.017 341 N CA 0.922 53.728 53.050 -0.407 0.000 0.861 341 N CB -0.368 37.871 38.487 -0.413 0.000 0.986 341 N HN 0.398 nan 8.380 nan 0.000 0.428 342 A N 1.089 123.700 122.820 -0.348 0.000 1.883 342 A HA -0.142 4.174 4.320 -0.006 0.000 0.217 342 A C 2.107 179.608 177.584 -0.137 0.000 1.186 342 A CA 1.167 53.032 52.037 -0.286 0.000 0.624 342 A CB -0.722 18.110 19.000 -0.280 0.000 0.822 342 A HN 0.252 nan 8.150 nan 0.000 0.444 343 L N 0.035 121.095 121.223 -0.272 0.000 2.056 343 L HA 0.055 4.391 4.340 -0.006 0.000 0.207 343 L C 2.438 179.094 176.870 -0.357 0.000 1.078 343 L CA 2.168 56.665 54.840 -0.571 0.000 0.749 343 L CB -1.246 40.505 42.059 -0.512 0.000 0.901 343 L HN 0.319 nan 8.230 nan 0.000 0.433 344 G N -0.712 107.839 108.800 -0.416 0.000 2.513 344 G HA2 -0.325 3.631 3.960 -0.006 0.000 0.219 344 G HA3 -0.325 3.631 3.960 -0.006 0.000 0.219 344 G C 1.536 176.315 174.900 -0.201 0.000 1.160 344 G CA 0.784 45.675 45.100 -0.348 0.000 0.767 344 G HN 0.596 nan 8.290 nan 0.000 0.571 345 G N -0.369 108.314 108.800 -0.195 0.000 2.422 345 G HA2 -0.247 3.710 3.960 -0.006 0.000 0.218 345 G HA3 -0.247 3.710 3.960 -0.006 0.000 0.218 345 G C 1.601 176.506 174.900 0.007 0.000 1.146 345 G CA 0.899 45.929 45.100 -0.116 0.000 0.769 345 G HN 0.454 nan 8.290 nan 0.000 0.547 346 W N 2.090 123.315 121.300 -0.125 0.000 2.363 346 W HA -0.077 4.580 4.660 -0.004 0.000 0.296 346 W C 2.221 178.678 176.519 -0.103 0.000 1.212 346 W CA 1.536 58.836 57.345 -0.076 0.000 1.260 346 W CB -0.558 28.809 29.460 -0.154 0.000 1.131 346 W HN 0.220 nan 8.180 nan 0.000 0.530 347 G N 0.831 109.665 108.800 0.056 0.000 2.446 347 G HA2 -0.321 3.636 3.960 -0.006 0.000 0.217 347 G HA3 -0.321 3.636 3.960 -0.006 0.000 0.217 347 G C 1.359 176.200 174.900 -0.098 0.000 1.168 347 G CA 1.132 46.219 45.100 -0.022 0.000 0.771 347 G HN 0.201 nan 8.290 nan 0.000 0.551 348 E N 0.002 120.142 120.200 -0.101 0.000 2.153 348 E HA -0.094 4.252 4.350 -0.006 0.000 0.194 348 E C 2.463 178.984 176.600 -0.132 0.000 0.988 348 E CA 0.583 56.921 56.400 -0.103 0.000 0.811 348 E CB -0.330 29.314 29.700 -0.093 0.000 0.746 348 E HN 0.415 nan 8.360 nan 0.000 0.466 349 L N 1.260 122.368 121.223 -0.192 0.000 2.156 349 L HA -0.154 4.182 4.340 -0.006 0.000 0.208 349 L C 2.053 178.743 176.870 -0.300 0.000 1.095 349 L CA 1.580 56.265 54.840 -0.258 0.000 0.770 349 L CB -0.298 41.526 42.059 -0.393 0.000 0.914 349 L HN 0.020 nan 8.230 nan 0.000 0.439 350 Q N -0.706 118.893 119.800 -0.335 0.000 2.079 350 Q HA -0.174 4.162 4.340 -0.006 0.000 0.200 350 Q C 1.924 177.836 176.000 -0.146 0.000 0.974 350 Q CA 1.564 57.223 55.803 -0.240 0.000 0.840 350 Q CB -0.340 28.305 28.738 -0.157 0.000 0.898 350 Q HN 0.501 nan 8.270 nan 0.000 0.430 351 N N 0.472 119.095 118.700 -0.128 0.000 2.036 351 N HA -0.163 4.573 4.740 -0.006 0.000 0.195 351 N C 1.852 177.291 175.510 -0.119 0.000 1.037 351 N CA 1.660 54.645 53.050 -0.108 0.000 0.855 351 N CB -0.608 37.822 38.487 -0.094 0.000 1.033 351 N HN 0.060 nan 8.380 nan 0.000 0.423 352 S N -0.061 115.571 115.700 -0.113 0.000 2.356 352 S HA -0.046 4.421 4.470 -0.006 0.000 0.223 352 S C 2.162 176.749 174.600 -0.022 0.000 1.032 352 S CA 0.784 58.929 58.200 -0.091 0.000 1.005 352 S CB -0.243 62.950 63.200 -0.011 0.000 0.867 352 S HN 0.103 nan 8.310 nan 0.000 0.449 353 V N 1.529 121.428 119.914 -0.025 0.000 2.427 353 V HA -0.139 3.977 4.120 -0.006 0.000 0.248 353 V C 2.337 178.427 176.094 -0.006 0.000 1.051 353 V CA 1.654 63.958 62.300 0.006 0.000 1.048 353 V CB -0.468 31.309 31.823 -0.076 0.000 0.666 353 V HN 0.402 nan 8.190 nan 0.000 0.456 354 K N -0.249 120.119 120.400 -0.053 0.000 2.026 354 K HA -0.184 4.132 4.320 -0.006 0.000 0.208 354 K C 2.214 178.775 176.600 -0.065 0.000 1.048 354 K CA 2.015 58.270 56.287 -0.053 0.000 0.929 354 K CB -0.287 32.174 32.500 -0.066 0.000 0.713 354 K HN 0.496 nan 8.250 nan 0.000 0.439 355 T N 0.497 114.978 114.554 -0.122 0.000 2.674 355 T HA -0.117 4.229 4.350 -0.006 0.000 0.265 355 T C 1.537 176.124 174.700 -0.188 0.000 1.039 355 T CA 1.459 63.440 62.100 -0.199 0.000 1.150 355 T CB -0.315 68.355 68.868 -0.330 0.000 0.864 355 T HN 0.108 nan 8.240 nan 0.000 0.427 356 F N 1.412 121.280 119.950 -0.136 0.000 2.206 356 F HA 0.304 4.828 4.527 -0.005 0.000 0.298 356 F C 1.790 177.516 175.800 -0.124 0.000 1.090 356 F CA 0.735 58.586 58.000 -0.247 0.000 1.323 356 F CB -0.668 38.125 39.000 -0.346 0.000 1.028 356 F HN 0.396 nan 8.300 nan 0.000 0.492 357 G N 0.223 109.100 108.800 0.127 0.000 2.906 357 G HA2 -0.119 3.838 3.960 -0.006 0.000 0.686 357 G HA3 -0.119 3.838 3.960 -0.006 0.000 0.686 357 G C 0.497 175.452 174.900 0.092 0.000 1.170 357 G CA -0.185 44.969 45.100 0.090 0.000 0.775 357 G HN 0.379 nan 8.290 nan 0.000 0.630 358 E N 0.027 120.250 120.200 0.039 0.000 2.409 358 E HA -0.127 4.219 4.350 -0.006 0.000 0.198 358 E C 1.772 178.378 176.600 0.011 0.000 1.024 358 E CA 1.665 58.073 56.400 0.013 0.000 0.861 358 E CB -0.079 29.614 29.700 -0.012 0.000 0.788 358 E HN 0.945 nan 8.360 nan 0.000 0.521 359 T N -2.606 111.962 114.554 0.023 0.000 3.040 359 T HA 0.005 4.351 4.350 -0.006 0.000 0.250 359 T C 0.435 175.129 174.700 -0.010 0.000 1.058 359 T CA -0.320 61.779 62.100 -0.002 0.000 0.988 359 T CB -0.429 68.430 68.868 -0.017 0.000 0.993 359 T HN 0.277 nan 8.240 nan 0.000 0.519 360 H N 2.893 121.916 119.070 -0.079 0.000 2.928 360 H HA 0.183 4.739 4.556 0.001 0.000 0.338 360 H C -1.567 173.645 175.328 -0.193 0.000 1.047 360 H CA -1.048 54.902 56.048 -0.164 0.000 1.435 360 H CB 1.110 30.766 29.762 -0.176 0.000 1.428 360 H HN -0.039 nan 8.280 nan 0.000 0.590 361 P HA -0.188 nan 4.420 nan 0.000 0.218 361 P C 0.682 178.034 177.300 0.087 0.000 1.148 361 P CA 1.123 64.110 63.100 -0.188 0.000 0.822 361 P CB 0.122 31.657 31.700 -0.275 0.000 0.784 362 F N -0.215 119.758 119.950 0.038 0.000 2.771 362 F HA 0.002 4.528 4.527 -0.002 0.000 0.299 362 F C 1.839 177.484 175.800 -0.258 0.000 1.177 362 F CA 0.874 58.732 58.000 -0.236 0.000 1.450 362 F CB -2.102 36.441 39.000 -0.763 0.000 1.114 362 F HN 0.060 nan 8.300 nan 0.000 0.587 363 T N -3.327 111.244 114.554 0.027 0.000 3.086 363 T HA 0.108 4.454 4.350 -0.006 0.000 0.250 363 T C 0.707 175.412 174.700 0.008 0.000 1.074 363 T CA -0.259 61.855 62.100 0.024 0.000 0.988 363 T CB -0.131 68.759 68.868 0.036 0.000 0.988 363 T HN 0.002 nan 8.240 nan 0.000 0.530 364 K N 0.586 121.003 120.400 0.028 0.000 2.258 364 K HA 0.336 4.653 4.320 -0.006 0.000 0.264 364 K C 0.786 177.384 176.600 -0.004 0.000 1.007 364 K CA -0.580 55.715 56.287 0.014 0.000 0.941 364 K CB 1.019 33.556 32.500 0.062 0.000 0.966 364 K HN -0.067 nan 8.250 nan 0.000 0.480 365 L N 2.606 123.780 121.223 -0.083 0.000 2.044 365 L HA -0.041 4.296 4.340 -0.006 0.000 0.205 365 L C 0.231 177.053 176.870 -0.080 0.000 1.075 365 L CA 1.547 56.285 54.840 -0.171 0.000 0.747 365 L CB 0.391 42.192 42.059 -0.431 0.000 0.903 365 L HN 0.325 nan 8.230 nan 0.000 0.435 366 V N 1.747 121.632 119.914 -0.049 0.000 2.364 366 V HA 0.339 4.455 4.120 -0.006 0.000 0.272 366 V C 0.079 176.253 176.094 0.134 0.000 1.036 366 V CA -0.481 61.890 62.300 0.117 0.000 0.880 366 V CB 0.898 32.852 31.823 0.220 0.000 0.991 366 V HN 0.127 nan 8.190 nan 0.000 0.460 367 V N 1.694 121.671 119.914 0.104 0.000 3.096 367 V HA 0.743 4.860 4.120 -0.006 0.000 0.319 367 V C -0.488 175.650 176.094 0.074 0.000 1.082 367 V CA -0.720 61.640 62.300 0.100 0.000 1.022 367 V CB 2.079 33.956 31.823 0.089 0.000 1.103 367 V HN 0.787 nan 8.190 nan 0.000 0.455 368 D N 1.374 121.826 120.400 0.086 0.000 2.441 368 D HA 0.378 5.014 4.640 -0.006 0.000 0.231 368 D C 0.277 176.625 176.300 0.080 0.000 1.073 368 D CA -0.245 53.798 54.000 0.071 0.000 0.850 368 D CB 1.144 41.984 40.800 0.066 0.000 1.062 368 D HN 0.589 nan 8.370 nan 0.000 0.524 369 L N 2.707 123.971 121.223 0.069 0.000 2.627 369 L HA 0.137 4.473 4.340 -0.006 0.000 0.232 369 L C 0.532 177.461 176.870 0.098 0.000 1.150 369 L CA 0.081 54.960 54.840 0.066 0.000 0.917 369 L CB -0.236 41.852 42.059 0.049 0.000 1.104 369 L HN 0.371 nan 8.230 nan 0.000 0.445 370 T N 0.900 115.511 114.554 0.095 0.000 2.831 370 T HA -0.061 4.285 4.350 -0.006 0.000 0.291 370 T C 0.531 175.305 174.700 0.123 0.000 0.981 370 T CA 0.103 62.263 62.100 0.100 0.000 1.174 370 T CB 0.181 69.093 68.868 0.073 0.000 0.929 370 T HN 0.325 nan 8.240 nan 0.000 0.532 371 D N 0.110 120.609 120.400 0.165 0.000 3.077 371 D HA -0.151 4.485 4.640 -0.006 0.000 0.217 371 D C -0.122 176.333 176.300 0.259 0.000 1.162 371 D CA 0.750 54.880 54.000 0.217 0.000 0.943 371 D CB -0.669 40.211 40.800 0.133 0.000 1.122 371 D HN 0.399 nan 8.370 nan 0.000 0.413 372 I N 1.194 121.876 120.570 0.186 0.000 2.377 372 I HA 0.176 4.342 4.170 -0.006 0.000 0.293 372 I C 0.665 176.610 176.117 -0.288 0.000 0.987 372 I CA -0.785 60.535 61.300 0.034 0.000 1.185 372 I CB 1.579 39.618 38.000 0.064 0.000 1.341 372 I HN -0.211 nan 8.210 nan 0.000 0.455 373 D N 8.752 128.729 120.400 -0.706 0.000 2.371 373 D HA 0.145 4.781 4.640 -0.006 0.000 0.256 373 D C -1.743 174.239 176.300 -0.530 0.000 1.193 373 D CA -1.767 51.571 54.000 -1.103 0.000 0.881 373 D CB 1.735 41.928 40.800 -1.011 0.000 1.143 373 D HN 0.184 nan 8.370 nan 0.000 0.473 374 P HA -0.114 nan 4.420 nan 0.000 0.218 374 P C 0.612 177.717 177.300 -0.325 0.000 1.148 374 P CA 0.859 63.711 63.100 -0.414 0.000 0.822 374 P CB 0.323 31.695 31.700 -0.547 0.000 0.784 375 D N -1.207 119.031 120.400 -0.270 0.000 2.178 375 D HA -0.084 4.552 4.640 -0.006 0.000 0.202 375 D C 1.935 178.200 176.300 -0.058 0.000 0.974 375 D CA 0.872 54.796 54.000 -0.128 0.000 0.841 375 D CB -0.545 40.222 40.800 -0.055 0.000 0.953 375 D HN 0.035 nan 8.370 nan 0.000 0.478 376 V N 1.007 120.851 119.914 -0.118 0.000 2.407 376 V HA -0.089 4.027 4.120 -0.006 0.000 0.245 376 V C 2.388 178.444 176.094 -0.065 0.000 1.041 376 V CA 1.524 63.809 62.300 -0.026 0.000 1.040 376 V CB -0.480 31.341 31.823 -0.004 0.000 0.671 376 V HN 0.164 nan 8.190 nan 0.000 0.455 377 A N -1.251 121.326 122.820 -0.404 0.000 2.119 377 A HA -0.079 4.238 4.320 -0.006 0.000 0.217 377 A C 1.180 178.534 177.584 -0.383 0.000 1.153 377 A CA 0.223 51.665 52.037 -0.992 0.000 0.692 377 A CB -0.555 17.730 19.000 -1.192 0.000 0.799 377 A HN 0.568 nan 8.150 nan 0.000 0.458 378 Y N 1.917 122.088 120.300 -0.216 0.000 2.712 378 Y HA 0.295 4.841 4.550 -0.007 0.000 0.333 378 Y C 0.653 176.637 175.900 0.140 0.000 1.225 378 Y CA 0.584 58.661 58.100 -0.037 0.000 1.499 378 Y CB 0.350 38.783 38.460 -0.045 0.000 1.288 378 Y HN 0.390 nan 8.280 nan 0.000 0.575 379 S N 1.538 116.917 115.700 -0.535 0.000 2.683 379 S HA 0.234 4.700 4.470 -0.006 0.000 0.269 379 S C 0.114 174.582 174.600 -0.220 0.000 1.165 379 S CA -0.344 57.706 58.200 -0.249 0.000 0.840 379 S CB 0.868 64.210 63.200 0.237 0.000 1.169 379 S HN 0.502 nan 8.310 nan 0.000 0.490 380 S N 0.152 115.801 115.700 -0.085 0.000 2.474 380 S HA -0.026 4.441 4.470 -0.006 0.000 0.235 380 S C 1.836 176.530 174.600 0.156 0.000 0.997 380 S CA 1.078 59.271 58.200 -0.012 0.000 0.949 380 S CB -0.632 62.523 63.200 -0.075 0.000 0.766 380 S HN 0.552 nan 8.310 nan 0.000 0.517 381 V N 3.220 123.220 119.914 0.143 0.000 2.231 381 V HA -0.169 3.947 4.120 -0.006 0.000 0.248 381 V C -0.454 175.728 176.094 0.147 0.000 1.054 381 V CA 1.972 64.348 62.300 0.126 0.000 1.015 381 V CB -1.756 30.139 31.823 0.120 0.000 0.638 381 V HN 0.365 nan 8.190 nan 0.000 0.444 382 P HA -0.177 nan 4.420 nan 0.000 0.218 382 P C 1.279 178.618 177.300 0.066 0.000 1.148 382 P CA 1.751 64.923 63.100 0.120 0.000 0.822 382 P CB -0.138 31.617 31.700 0.092 0.000 0.784 383 Y N 0.802 121.133 120.300 0.051 0.000 2.089 383 Y HA -0.142 4.404 4.550 -0.007 0.000 0.282 383 Y C 2.718 178.706 175.900 0.147 0.000 1.139 383 Y CA 1.497 59.646 58.100 0.081 0.000 1.123 383 Y CB -0.964 37.516 38.460 0.032 0.000 0.980 383 Y HN -0.066 nan 8.280 nan 0.000 0.493 384 E N -0.158 120.214 120.200 0.287 0.000 2.140 384 E HA -0.076 4.271 4.350 -0.006 0.000 0.191 384 E C 2.006 178.758 176.600 0.253 0.000 0.973 384 E CA 0.534 57.078 56.400 0.241 0.000 0.829 384 E CB -0.131 29.630 29.700 0.102 0.000 0.781 384 E HN 0.358 nan 8.360 nan 0.000 0.466 385 K N 0.565 121.058 120.400 0.155 0.000 2.103 385 K HA -0.046 4.271 4.320 -0.006 0.000 0.204 385 K C 2.069 178.771 176.600 0.169 0.000 1.052 385 K CA 1.134 57.501 56.287 0.134 0.000 0.945 385 K CB -0.222 32.291 32.500 0.021 0.000 0.722 385 K HN 0.123 nan 8.250 nan 0.000 0.443 386 G N 0.577 109.477 108.800 0.167 0.000 2.421 386 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.216 386 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.216 386 G C 1.333 176.367 174.900 0.224 0.000 1.171 386 G CA 0.798 46.032 45.100 0.222 0.000 0.775 386 G HN 0.384 nan 8.290 nan 0.000 0.543 387 F N 2.470 122.525 119.950 0.175 0.000 2.102 387 F HA 0.034 4.557 4.527 -0.007 0.000 0.298 387 F C 2.838 178.785 175.800 0.244 0.000 1.105 387 F CA 1.546 59.667 58.000 0.201 0.000 1.239 387 F CB -0.392 38.726 39.000 0.195 0.000 0.991 387 F HN 0.237 nan 8.300 nan 0.000 0.474 388 A N 0.621 123.662 122.820 0.368 0.000 1.917 388 A HA -0.244 4.072 4.320 -0.006 0.000 0.219 388 A C 2.135 179.822 177.584 0.171 0.000 1.182 388 A CA 1.982 54.283 52.037 0.441 0.000 0.633 388 A CB -1.406 18.040 19.000 0.744 0.000 0.819 388 A HN 0.543 nan 8.150 nan 0.000 0.448 389 L N -0.182 121.027 121.223 -0.023 0.000 2.012 389 L HA -0.143 4.193 4.340 -0.006 0.000 0.210 389 L C 2.322 178.924 176.870 -0.446 0.000 1.073 389 L CA 1.918 56.396 54.840 -0.603 0.000 0.748 389 L CB -0.638 41.119 42.059 -0.503 0.000 0.891 389 L HN 0.433 nan 8.230 nan 0.000 0.431 390 L N -2.003 119.017 121.223 -0.337 0.000 2.093 390 L HA -0.200 4.136 4.340 -0.006 0.000 0.208 390 L C 2.425 178.872 176.870 -0.704 0.000 1.085 390 L CA 1.073 55.603 54.840 -0.517 0.000 0.755 390 L CB -0.699 41.069 42.059 -0.485 0.000 0.904 390 L HN 0.264 nan 8.230 nan 0.000 0.435 391 F N -0.092 119.438 119.950 -0.700 0.000 2.163 391 F HA -0.234 4.289 4.527 -0.007 0.000 0.297 391 F C 2.572 178.107 175.800 -0.442 0.000 1.094 391 F CA 1.049 58.709 58.000 -0.566 0.000 1.290 391 F CB -0.540 38.050 39.000 -0.682 0.000 1.017 391 F HN 0.028 nan 8.300 nan 0.000 0.483 392 Y N 0.692 120.702 120.300 -0.483 0.000 2.128 392 Y HA -0.230 4.317 4.550 -0.005 0.000 0.284 392 Y C 2.046 177.592 175.900 -0.591 0.000 1.154 392 Y CA 2.023 59.817 58.100 -0.510 0.000 1.149 392 Y CB -0.850 37.363 38.460 -0.412 0.000 0.976 392 Y HN 0.099 nan 8.280 nan 0.000 0.505 393 L N 0.373 121.047 121.223 -0.915 0.000 2.046 393 L HA -0.226 4.111 4.340 -0.006 0.000 0.208 393 L C 2.635 178.934 176.870 -0.952 0.000 1.077 393 L CA 1.941 56.200 54.840 -0.967 0.000 0.747 393 L CB -0.796 40.854 42.059 -0.681 0.000 0.896 393 L HN 0.343 nan 8.230 nan 0.000 0.432 394 E N 0.324 119.832 120.200 -1.154 0.000 2.065 394 E HA -0.320 4.027 4.350 -0.006 0.000 0.201 394 E C 2.153 178.465 176.600 -0.479 0.000 1.016 394 E CA 1.892 57.842 56.400 -0.751 0.000 0.818 394 E CB -0.054 29.375 29.700 -0.451 0.000 0.749 394 E HN 0.557 nan 8.360 nan 0.000 0.453 395 Q N -0.232 119.213 119.800 -0.592 0.000 2.167 395 Q HA -0.132 4.205 4.340 -0.006 0.000 0.202 395 Q C 2.273 178.020 176.000 -0.421 0.000 0.970 395 Q CA 0.822 56.338 55.803 -0.478 0.000 0.855 395 Q CB -0.029 28.381 28.738 -0.547 0.000 0.911 395 Q HN 0.271 nan 8.270 nan 0.000 0.438 396 L N 0.185 121.065 121.223 -0.571 0.000 2.056 396 L HA -0.096 4.241 4.340 -0.006 0.000 0.207 396 L C 1.597 178.225 176.870 -0.404 0.000 1.078 396 L CA 1.659 56.184 54.840 -0.526 0.000 0.749 396 L CB -0.037 41.554 42.059 -0.779 0.000 0.901 396 L HN 0.164 nan 8.230 nan 0.000 0.433 397 L N -1.252 119.715 121.223 -0.427 0.000 2.607 397 L HA 0.352 4.689 4.340 -0.006 0.000 0.228 397 L C 1.163 177.930 176.870 -0.173 0.000 1.123 397 L CA 0.554 55.165 54.840 -0.382 0.000 0.890 397 L CB -0.067 41.579 42.059 -0.689 0.000 1.103 397 L HN 0.443 nan 8.230 nan 0.000 0.468 398 G N -1.085 107.636 108.800 -0.131 0.000 2.173 398 G HA2 0.141 4.097 3.960 -0.006 0.000 0.142 398 G HA3 0.141 4.097 3.960 -0.006 0.000 0.142 398 G C 0.427 175.334 174.900 0.012 0.000 1.019 398 G CA -0.366 44.711 45.100 -0.040 0.000 0.699 398 G HN 0.707 nan 8.290 nan 0.000 0.495 399 G N -0.633 108.168 108.800 0.001 0.000 2.541 399 G HA2 0.348 4.304 3.960 -0.006 0.000 0.686 399 G HA3 0.348 4.304 3.960 -0.006 0.000 0.686 399 G C -0.988 174.026 174.900 0.189 0.000 1.286 399 G CA 0.213 45.350 45.100 0.061 0.000 0.894 399 G HN 0.582 nan 8.290 nan 0.000 0.575 400 P HA -0.091 nan 4.420 nan 0.000 0.216 400 P C 1.315 178.795 177.300 0.301 0.000 1.150 400 P CA 1.891 65.228 63.100 0.395 0.000 0.837 400 P CB 0.066 32.036 31.700 0.450 0.000 0.786 401 E N -0.254 120.070 120.200 0.206 0.000 2.077 401 E HA -0.122 4.224 4.350 -0.006 0.000 0.193 401 E C 2.300 179.019 176.600 0.198 0.000 0.989 401 E CA 0.925 57.418 56.400 0.154 0.000 0.800 401 E CB -0.463 29.305 29.700 0.113 0.000 0.746 401 E HN 0.286 nan 8.360 nan 0.000 0.452 402 I N 0.228 120.943 120.570 0.241 0.000 2.179 402 I HA -0.250 3.916 4.170 -0.006 0.000 0.242 402 I C 2.274 178.662 176.117 0.453 0.000 1.088 402 I CA 0.984 62.474 61.300 0.318 0.000 1.357 402 I CB -0.157 38.025 38.000 0.304 0.000 1.051 402 I HN 0.041 nan 8.210 nan 0.000 0.409 403 F N 0.923 121.067 119.950 0.325 0.000 2.325 403 F HA -0.077 4.446 4.527 -0.006 0.000 0.299 403 F C 2.119 178.150 175.800 0.386 0.000 1.090 403 F CA 1.207 59.447 58.000 0.401 0.000 1.392 403 F CB -0.021 39.142 39.000 0.272 0.000 1.053 403 F HN -0.097 nan 8.300 nan 0.000 0.521 404 L N -0.734 120.713 121.223 0.374 0.000 2.217 404 L HA -0.083 4.254 4.340 -0.006 0.000 0.211 404 L C 2.682 179.586 176.870 0.058 0.000 1.107 404 L CA 0.979 55.933 54.840 0.191 0.000 0.783 404 L CB -1.255 40.836 42.059 0.053 0.000 0.919 404 L HN 0.268 nan 8.230 nan 0.000 0.442 405 G N 0.046 108.902 108.800 0.094 0.000 2.440 405 G HA2 -0.351 3.605 3.960 -0.006 0.000 0.218 405 G HA3 -0.351 3.605 3.960 -0.006 0.000 0.218 405 G C 1.449 176.227 174.900 -0.204 0.000 1.154 405 G CA 0.717 45.852 45.100 0.059 0.000 0.767 405 G HN 0.344 nan 8.290 nan 0.000 0.552 406 F N 0.908 120.502 119.950 -0.593 0.000 2.102 406 F HA 0.028 4.551 4.527 -0.006 0.000 0.298 406 F C 2.265 177.742 175.800 -0.538 0.000 1.105 406 F CA 1.128 58.408 58.000 -1.200 0.000 1.239 406 F CB -0.475 37.879 39.000 -1.077 0.000 0.991 406 F HN 0.088 nan 8.300 nan 0.000 0.474 407 L N 1.137 122.045 121.223 -0.526 0.000 2.043 407 L HA -0.223 4.113 4.340 -0.006 0.000 0.212 407 L C 2.499 179.258 176.870 -0.185 0.000 1.075 407 L CA 2.051 56.724 54.840 -0.278 0.000 0.752 407 L CB -1.029 41.079 42.059 0.082 0.000 0.891 407 L HN 0.263 nan 8.230 nan 0.000 0.432 408 K N -1.237 119.056 120.400 -0.179 0.000 2.031 408 K HA -0.114 4.202 4.320 -0.006 0.000 0.205 408 K C 2.024 178.525 176.600 -0.165 0.000 1.049 408 K CA 1.116 57.320 56.287 -0.139 0.000 0.939 408 K CB -0.177 32.264 32.500 -0.098 0.000 0.717 408 K HN 0.379 nan 8.250 nan 0.000 0.438 409 A N 0.558 123.257 122.820 -0.202 0.000 1.908 409 A HA -0.222 4.094 4.320 -0.006 0.000 0.218 409 A C 2.064 179.493 177.584 -0.258 0.000 1.181 409 A CA 1.599 53.567 52.037 -0.115 0.000 0.627 409 A CB -0.947 18.073 19.000 0.034 0.000 0.818 409 A HN 0.608 nan 8.150 nan 0.000 0.445 410 Y N 0.670 120.681 120.300 -0.483 0.000 2.181 410 Y HA -0.183 4.363 4.550 -0.006 0.000 0.288 410 Y C 2.273 177.932 175.900 -0.402 0.000 1.146 410 Y CA 1.917 59.662 58.100 -0.591 0.000 1.164 410 Y CB -0.497 37.548 38.460 -0.692 0.000 0.982 410 Y HN 0.057 nan 8.280 nan 0.000 0.515 411 V N 0.697 120.382 119.914 -0.381 0.000 2.295 411 V HA -0.294 3.823 4.120 -0.006 0.000 0.246 411 V C 2.381 178.284 176.094 -0.318 0.000 1.049 411 V CA 2.256 64.356 62.300 -0.334 0.000 1.024 411 V CB -0.734 31.052 31.823 -0.061 0.000 0.648 411 V HN 0.455 nan 8.190 nan 0.000 0.447 412 E N 0.273 120.311 120.200 -0.269 0.000 2.033 412 E HA -0.345 4.002 4.350 -0.006 0.000 0.199 412 E C 2.235 178.618 176.600 -0.361 0.000 1.011 412 E CA 2.004 58.260 56.400 -0.240 0.000 0.815 412 E CB -0.144 29.446 29.700 -0.184 0.000 0.755 412 E HN 0.449 nan 8.360 nan 0.000 0.451 413 K N -0.168 119.875 120.400 -0.595 0.000 2.074 413 K HA -0.166 4.150 4.320 -0.006 0.000 0.209 413 K C 0.943 177.019 176.600 -0.873 0.000 1.048 413 K CA 1.569 57.314 56.287 -0.902 0.000 0.926 413 K CB -0.220 31.281 32.500 -1.666 0.000 0.713 413 K HN 0.124 nan 8.250 nan 0.000 0.444 414 F N 0.590 120.246 119.950 -0.490 0.000 2.708 414 F HA 0.384 4.909 4.527 -0.005 0.000 0.300 414 F C 0.027 175.618 175.800 -0.349 0.000 1.118 414 F CA -0.598 57.157 58.000 -0.409 0.000 1.307 414 F CB 0.092 38.785 39.000 -0.511 0.000 0.986 414 F HN -0.253 nan 8.300 nan 0.000 0.522 415 S N -0.006 115.566 115.700 -0.214 0.000 2.549 415 S HA 0.092 4.559 4.470 -0.006 0.000 0.283 415 S C 0.029 174.470 174.600 -0.265 0.000 1.320 415 S CA 0.167 58.135 58.200 -0.387 0.000 1.058 415 S CB -0.199 62.701 63.200 -0.500 0.000 0.882 415 S HN 0.524 nan 8.310 nan 0.000 0.498 416 Y N -0.581 119.677 120.300 -0.071 0.000 4.841 416 Y HA -0.265 4.282 4.550 -0.006 0.000 0.242 416 Y C 0.397 176.273 175.900 -0.040 0.000 1.002 416 Y CA 0.599 58.660 58.100 -0.065 0.000 2.011 416 Y CB -1.948 36.456 38.460 -0.093 0.000 1.554 416 Y HN 0.469 nan 8.280 nan 0.000 0.618 417 K N 0.072 120.490 120.400 0.030 0.000 2.295 417 K HA 0.792 5.108 4.320 -0.006 0.000 0.239 417 K C -0.269 176.306 176.600 -0.041 0.000 0.991 417 K CA -0.851 55.449 56.287 0.022 0.000 0.845 417 K CB 1.940 34.481 32.500 0.068 0.000 1.197 417 K HN -0.081 nan 8.250 nan 0.000 0.441 418 S N 1.419 117.083 115.700 -0.061 0.000 2.473 418 S HA 0.583 5.049 4.470 -0.006 0.000 0.307 418 S C -0.472 174.026 174.600 -0.170 0.000 1.094 418 S CA -0.871 57.263 58.200 -0.109 0.000 1.070 418 S CB 0.532 63.682 63.200 -0.084 0.000 1.019 418 S HN 0.573 nan 8.310 nan 0.000 0.480 419 I N -0.265 120.160 120.570 -0.242 0.000 3.042 419 I HA 0.826 4.993 4.170 -0.006 0.000 0.310 419 I C -0.146 175.778 176.117 -0.322 0.000 1.117 419 I CA -0.896 60.205 61.300 -0.332 0.000 1.003 419 I CB 2.243 39.886 38.000 -0.594 0.000 1.228 419 I HN 0.583 nan 8.210 nan 0.000 0.443 420 T N -1.139 113.206 114.554 -0.349 0.000 2.948 420 T HA 0.350 4.697 4.350 -0.006 0.000 0.285 420 T C 0.859 175.408 174.700 -0.252 0.000 1.019 420 T CA -0.142 61.620 62.100 -0.563 0.000 1.013 420 T CB 1.463 70.037 68.868 -0.490 0.000 1.117 420 T HN 0.697 nan 8.240 nan 0.000 0.533 421 T N 1.000 115.473 114.554 -0.134 0.000 2.699 421 T HA -0.128 4.218 4.350 -0.006 0.000 0.268 421 T C 1.451 176.405 174.700 0.422 0.000 1.036 421 T CA 1.717 64.049 62.100 0.386 0.000 1.147 421 T CB -0.586 68.718 68.868 0.726 0.000 0.862 421 T HN 0.661 nan 8.240 nan 0.000 0.446 422 D N 1.081 121.630 120.400 0.247 0.000 2.144 422 D HA -0.094 4.543 4.640 -0.006 0.000 0.199 422 D C 1.952 178.347 176.300 0.158 0.000 0.984 422 D CA 0.917 55.033 54.000 0.192 0.000 0.834 422 D CB -0.331 40.546 40.800 0.128 0.000 0.955 422 D HN 0.362 nan 8.370 nan 0.000 0.465 423 D N -0.214 120.241 120.400 0.092 0.000 2.117 423 D HA -0.156 4.481 4.640 -0.006 0.000 0.197 423 D C 1.896 178.329 176.300 0.221 0.000 0.987 423 D CA 0.591 54.626 54.000 0.059 0.000 0.829 423 D CB -0.486 40.180 40.800 -0.224 0.000 0.961 423 D HN 0.380 nan 8.370 nan 0.000 0.460 424 W N 2.296 123.642 121.300 0.077 0.000 2.355 424 W HA -0.132 4.524 4.660 -0.006 0.000 0.309 424 W C 2.259 179.000 176.519 0.370 0.000 1.206 424 W CA 1.463 58.974 57.345 0.278 0.000 1.284 424 W CB -0.064 29.498 29.460 0.169 0.000 1.145 424 W HN -0.177 nan 8.180 nan 0.000 0.502 425 K N 0.146 120.681 120.400 0.226 0.000 2.097 425 K HA -0.184 4.133 4.320 -0.006 0.000 0.205 425 K C 1.614 178.186 176.600 -0.047 0.000 1.050 425 K CA 1.850 58.028 56.287 -0.181 0.000 0.938 425 K CB -0.433 32.034 32.500 -0.055 0.000 0.718 425 K HN 0.006 nan 8.250 nan 0.000 0.442 426 D N 0.359 120.806 120.400 0.079 0.000 2.092 426 D HA -0.195 4.442 4.640 -0.006 0.000 0.193 426 D C 1.596 178.029 176.300 0.222 0.000 0.994 426 D CA 1.071 55.145 54.000 0.123 0.000 0.828 426 D CB -0.319 40.578 40.800 0.162 0.000 0.963 426 D HN 0.186 nan 8.370 nan 0.000 0.450 427 F N 0.933 121.005 119.950 0.204 0.000 2.186 427 F HA -0.098 4.425 4.527 -0.007 0.000 0.299 427 F C 2.108 178.050 175.800 0.237 0.000 1.090 427 F CA 0.567 58.722 58.000 0.258 0.000 1.307 427 F CB -0.411 38.850 39.000 0.435 0.000 1.019 427 F HN -0.093 nan 8.300 nan 0.000 0.489 428 L N -0.375 120.825 121.223 -0.038 0.000 2.013 428 L HA -0.280 4.056 4.340 -0.006 0.000 0.212 428 L C 2.099 178.853 176.870 -0.194 0.000 1.073 428 L CA 2.023 56.655 54.840 -0.348 0.000 0.753 428 L CB -1.197 40.393 42.059 -0.782 0.000 0.890 428 L HN 0.201 nan 8.230 nan 0.000 0.432 429 Y N -1.029 119.158 120.300 -0.188 0.000 2.242 429 Y HA -0.230 4.317 4.550 -0.006 0.000 0.291 429 Y C 3.043 178.886 175.900 -0.096 0.000 1.137 429 Y CA 1.866 59.905 58.100 -0.102 0.000 1.181 429 Y CB -0.654 37.742 38.460 -0.107 0.000 0.989 429 Y HN 0.373 nan 8.280 nan 0.000 0.527 430 S N -0.903 114.804 115.700 0.012 0.000 2.356 430 S HA -0.280 4.186 4.470 -0.006 0.000 0.223 430 S C 2.036 176.503 174.600 -0.222 0.000 1.032 430 S CA 1.330 59.487 58.200 -0.072 0.000 1.005 430 S CB -0.764 62.425 63.200 -0.017 0.000 0.867 430 S HN 0.546 nan 8.310 nan 0.000 0.449 431 Y N 0.750 120.699 120.300 -0.585 0.000 2.181 431 Y HA 0.049 4.595 4.550 -0.006 0.000 0.288 431 Y C 0.805 176.350 175.900 -0.592 0.000 1.146 431 Y CA 1.577 59.260 58.100 -0.695 0.000 1.164 431 Y CB -0.242 37.668 38.460 -0.917 0.000 0.982 431 Y HN 0.337 nan 8.280 nan 0.000 0.515 432 F N 1.984 121.802 119.950 -0.220 0.000 2.916 432 F HA 0.205 4.728 4.527 -0.006 0.000 0.294 432 F C 1.759 177.429 175.800 -0.217 0.000 1.189 432 F CA -0.616 57.238 58.000 -0.243 0.000 1.369 432 F CB -0.313 38.548 39.000 -0.231 0.000 0.961 432 F HN 0.010 nan 8.300 nan 0.000 0.508 433 K N 0.014 120.362 120.400 -0.086 0.000 2.074 433 K HA -0.233 4.083 4.320 -0.006 0.000 0.209 433 K C 0.511 177.098 176.600 -0.022 0.000 1.048 433 K CA 2.159 58.421 56.287 -0.040 0.000 0.926 433 K CB -0.287 32.178 32.500 -0.059 0.000 0.713 433 K HN 0.182 nan 8.250 nan 0.000 0.444 434 D N 0.962 121.340 120.400 -0.038 0.000 2.363 434 D HA 0.014 4.651 4.640 -0.006 0.000 0.226 434 D C 0.468 176.760 176.300 -0.013 0.000 1.020 434 D CA 0.674 54.659 54.000 -0.024 0.000 0.892 434 D CB 0.225 41.004 40.800 -0.036 0.000 0.900 434 D HN 0.375 nan 8.370 nan 0.000 0.531 435 K N 0.014 120.409 120.400 -0.008 0.000 2.646 435 K HA 0.170 4.486 4.320 -0.006 0.000 0.206 435 K C 1.151 177.694 176.600 -0.095 0.000 1.069 435 K CA -0.088 56.168 56.287 -0.052 0.000 1.067 435 K CB 1.463 33.919 32.500 -0.072 0.000 0.807 435 K HN -0.136 nan 8.250 nan 0.000 0.482 436 V N 2.278 122.166 119.914 -0.044 0.000 2.343 436 V HA -0.294 3.822 4.120 -0.006 0.000 0.247 436 V C 2.103 178.219 176.094 0.036 0.000 1.051 436 V CA 2.383 64.680 62.300 -0.005 0.000 1.036 436 V CB -0.309 31.584 31.823 0.116 0.000 0.654 436 V HN 0.529 nan 8.190 nan 0.000 0.451 437 D N 0.190 120.605 120.400 0.025 0.000 2.133 437 D HA -0.184 4.452 4.640 -0.006 0.000 0.195 437 D C 2.060 178.363 176.300 0.006 0.000 0.997 437 D CA 1.655 55.673 54.000 0.030 0.000 0.840 437 D CB -0.898 39.909 40.800 0.012 0.000 0.947 437 D HN 0.362 nan 8.370 nan 0.000 0.452 438 V N 0.970 120.853 119.914 -0.052 0.000 2.358 438 V HA -0.191 3.925 4.120 -0.006 0.000 0.246 438 V C 2.848 178.868 176.094 -0.123 0.000 1.047 438 V CA 1.115 63.353 62.300 -0.104 0.000 1.035 438 V CB -0.563 31.162 31.823 -0.163 0.000 0.658 438 V HN 0.179 nan 8.190 nan 0.000 0.452 439 L N 0.007 121.141 121.223 -0.148 0.000 2.131 439 L HA -0.196 4.141 4.340 -0.006 0.000 0.210 439 L C 2.033 179.039 176.870 0.227 0.000 1.092 439 L CA 1.771 56.543 54.840 -0.113 0.000 0.759 439 L CB -0.695 41.035 42.059 -0.548 0.000 0.903 439 L HN 0.451 nan 8.230 nan 0.000 0.435 440 N N -0.787 118.049 118.700 0.226 0.000 2.515 440 N HA -0.126 4.611 4.740 -0.006 0.000 0.185 440 N C 1.524 177.144 175.510 0.183 0.000 1.109 440 N CA 0.128 53.364 53.050 0.310 0.000 0.903 440 N CB 0.143 38.773 38.487 0.239 0.000 0.969 440 N HN 0.455 nan 8.380 nan 0.000 0.450 441 Q N 0.126 119.974 119.800 0.080 0.000 2.331 441 Q HA 0.077 4.413 4.340 -0.006 0.000 0.203 441 Q C 0.126 176.126 176.000 0.001 0.000 0.944 441 Q CA 0.223 56.047 55.803 0.035 0.000 0.892 441 Q CB 0.587 29.324 28.738 -0.001 0.000 0.983 441 Q HN 0.103 nan 8.270 nan 0.000 0.482 442 V N 2.499 122.347 119.914 -0.110 0.000 2.655 442 V HA -0.068 4.048 4.120 -0.006 0.000 0.300 442 V C 0.265 176.168 176.094 -0.319 0.000 1.044 442 V CA 0.092 62.185 62.300 -0.344 0.000 1.095 442 V CB 0.809 31.981 31.823 -1.085 0.000 0.952 442 V HN 0.156 nan 8.190 nan 0.000 0.485 443 D N 3.964 124.315 120.400 -0.081 0.000 2.508 443 D HA 0.068 4.704 4.640 -0.006 0.000 0.224 443 D C 0.690 177.060 176.300 0.117 0.000 1.171 443 D CA -0.092 53.935 54.000 0.044 0.000 1.006 443 D CB 0.073 40.902 40.800 0.048 0.000 1.073 443 D HN 0.580 nan 8.370 nan 0.000 0.513 444 W N 2.155 123.616 121.300 0.269 0.000 2.338 444 W HA -0.174 4.481 4.660 -0.008 0.000 0.304 444 W C 2.261 178.913 176.519 0.222 0.000 1.212 444 W CA 0.628 58.128 57.345 0.259 0.000 1.264 444 W CB -0.333 29.277 29.460 0.250 0.000 1.142 444 W HN 0.354 nan 8.180 nan 0.000 0.512 445 N N 0.214 119.190 118.700 0.461 0.000 2.149 445 N HA -0.187 4.550 4.740 -0.006 0.000 0.188 445 N C 1.676 177.342 175.510 0.261 0.000 1.019 445 N CA 2.208 55.506 53.050 0.413 0.000 0.857 445 N CB -0.448 38.224 38.487 0.309 0.000 0.997 445 N HN 0.070 nan 8.380 nan 0.000 0.426 446 A N -0.614 122.292 122.820 0.143 0.000 1.854 446 A HA -0.037 4.279 4.320 -0.006 0.000 0.214 446 A C 2.019 179.566 177.584 -0.061 0.000 1.192 446 A CA 1.023 53.058 52.037 -0.004 0.000 0.611 446 A CB -1.306 17.625 19.000 -0.115 0.000 0.832 446 A HN 0.532 nan 8.150 nan 0.000 0.442 447 W N 0.262 121.497 121.300 -0.108 0.000 2.318 447 W HA -0.187 4.470 4.660 -0.005 0.000 0.313 447 W C 2.124 178.486 176.519 -0.262 0.000 1.221 447 W CA 1.680 58.916 57.345 -0.183 0.000 1.266 447 W CB -0.301 29.036 29.460 -0.204 0.000 1.150 447 W HN 0.234 nan 8.180 nan 0.000 0.496 448 L N -2.574 118.607 121.223 -0.070 0.000 2.202 448 L HA -0.085 4.252 4.340 -0.006 0.000 0.205 448 L C 1.377 177.881 176.870 -0.611 0.000 1.083 448 L CA 0.905 55.423 54.840 -0.537 0.000 0.790 448 L CB -0.557 40.949 42.059 -0.922 0.000 0.942 448 L HN 0.037 nan 8.230 nan 0.000 0.452 449 Y N -1.488 118.865 120.300 0.089 0.000 2.426 449 Y HA 0.262 4.809 4.550 -0.006 0.000 0.249 449 Y C 1.166 177.080 175.900 0.023 0.000 1.103 449 Y CA -0.718 57.419 58.100 0.062 0.000 1.256 449 Y CB 0.169 38.683 38.460 0.090 0.000 1.208 449 Y HN -0.125 nan 8.280 nan 0.000 0.519 450 S N 3.546 119.302 115.700 0.094 0.000 2.585 450 S HA 0.356 4.822 4.470 -0.006 0.000 0.277 450 S C -2.442 172.145 174.600 -0.022 0.000 1.241 450 S CA -1.209 57.008 58.200 0.028 0.000 1.041 450 S CB 1.090 64.283 63.200 -0.012 0.000 0.987 450 S HN -0.034 nan 8.310 nan 0.000 0.512 451 P HA 0.527 nan 4.420 nan 0.000 0.278 451 P C 0.348 177.610 177.300 -0.064 0.000 1.266 451 P CA 0.086 63.167 63.100 -0.031 0.000 0.807 451 P CB 0.363 32.053 31.700 -0.017 0.000 1.094 452 G N -0.544 108.219 108.800 -0.063 0.000 2.685 452 G HA2 -0.155 3.802 3.960 -0.006 0.000 0.387 452 G HA3 -0.155 3.802 3.960 -0.006 0.000 0.387 452 G C -0.811 173.992 174.900 -0.162 0.000 1.324 452 G CA -0.720 44.326 45.100 -0.090 0.000 0.878 452 G HN 0.558 nan 8.290 nan 0.000 0.527 453 L N 1.546 122.657 121.223 -0.187 0.000 2.483 453 L HA 0.254 4.591 4.340 -0.006 0.000 0.276 453 L C -1.252 175.430 176.870 -0.314 0.000 1.213 453 L CA -1.137 53.534 54.840 -0.282 0.000 0.843 453 L CB 0.147 42.074 42.059 -0.221 0.000 1.107 453 L HN 0.435 nan 8.230 nan 0.000 0.487 454 P HA 0.005 nan 4.420 nan 0.000 0.269 454 P C -1.970 174.949 177.300 -0.636 0.000 1.217 454 P CA -0.861 61.757 63.100 -0.803 0.000 0.783 454 P CB -0.076 30.947 31.700 -1.128 0.000 0.898 455 P HA 0.080 nan 4.420 nan 0.000 0.233 455 P C 0.166 177.269 177.300 -0.327 0.000 1.167 455 P CA 1.193 64.009 63.100 -0.472 0.000 0.770 455 P CB 0.529 31.956 31.700 -0.456 0.000 0.837 456 I N -1.067 119.273 120.570 -0.383 0.000 2.644 456 I HA 0.307 4.473 4.170 -0.006 0.000 0.291 456 I C -0.760 175.296 176.117 -0.101 0.000 1.180 456 I CA -1.118 60.060 61.300 -0.204 0.000 1.040 456 I CB 2.676 40.526 38.000 -0.250 0.000 1.255 456 I HN -0.371 nan 8.210 nan 0.000 0.422 457 K N 8.103 128.422 120.400 -0.135 0.000 2.201 457 K HA 0.567 4.884 4.320 -0.006 0.000 0.278 457 K C -2.456 174.012 176.600 -0.220 0.000 1.027 457 K CA -1.439 54.621 56.287 -0.378 0.000 0.909 457 K CB 1.141 33.244 32.500 -0.660 0.000 1.062 457 K HN 0.268 nan 8.250 nan 0.000 0.465 458 P HA 0.046 nan 4.420 nan 0.000 0.272 458 P C -1.129 175.898 177.300 -0.455 0.000 1.254 458 P CA -0.369 62.555 63.100 -0.294 0.000 0.795 458 P CB 0.449 31.946 31.700 -0.338 0.000 1.022 459 N N 0.538 118.951 118.700 -0.478 0.000 2.455 459 N HA 0.242 4.978 4.740 -0.006 0.000 0.280 459 N C -0.980 174.355 175.510 -0.291 0.000 1.055 459 N CA -0.010 52.874 53.050 -0.277 0.000 0.961 459 N CB 0.307 38.704 38.487 -0.150 0.000 1.121 459 N HN 0.359 nan 8.380 nan 0.000 0.476 460 Y N -0.353 120.034 120.300 0.146 0.000 2.350 460 Y HA 0.153 4.700 4.550 -0.006 0.000 0.338 460 Y C 0.337 176.422 175.900 0.308 0.000 0.961 460 Y CA -1.180 57.091 58.100 0.285 0.000 1.100 460 Y CB 1.261 39.808 38.460 0.145 0.000 1.179 460 Y HN 0.436 nan 8.280 nan 0.000 0.454 461 D N 2.439 123.224 120.400 0.641 0.000 2.506 461 D HA -0.004 4.632 4.640 -0.006 0.000 0.234 461 D C 0.542 177.019 176.300 0.296 0.000 1.143 461 D CA 0.553 54.737 54.000 0.308 0.000 0.871 461 D CB 0.817 41.666 40.800 0.081 0.000 1.190 461 D HN 0.440 nan 8.370 nan 0.000 0.459 462 M N 2.247 121.966 119.600 0.199 0.000 2.337 462 M HA 0.014 4.490 4.480 -0.006 0.000 0.256 462 M C 1.656 178.058 176.300 0.171 0.000 1.075 462 M CA 0.196 55.603 55.300 0.178 0.000 1.024 462 M CB -0.538 32.142 32.600 0.134 0.000 1.429 462 M HN 0.433 nan 8.290 nan 0.000 0.497 463 T N 1.923 116.569 114.554 0.153 0.000 2.570 463 T HA -0.186 4.160 4.350 -0.006 0.000 0.266 463 T C 1.893 176.674 174.700 0.136 0.000 1.071 463 T CA 1.580 63.753 62.100 0.121 0.000 1.172 463 T CB -0.447 68.478 68.868 0.094 0.000 0.864 463 T HN 0.351 nan 8.240 nan 0.000 0.421 464 L N 0.542 121.871 121.223 0.175 0.000 2.291 464 L HA -0.030 4.306 4.340 -0.006 0.000 0.214 464 L C 2.783 179.825 176.870 0.286 0.000 1.120 464 L CA 0.902 55.828 54.840 0.144 0.000 0.799 464 L CB -0.771 41.282 42.059 -0.010 0.000 0.925 464 L HN 0.322 nan 8.230 nan 0.000 0.446 465 T N -0.974 113.800 114.554 0.367 0.000 2.896 465 T HA -0.080 4.266 4.350 -0.006 0.000 0.263 465 T C 1.576 176.406 174.700 0.216 0.000 1.050 465 T CA 1.088 63.389 62.100 0.334 0.000 1.140 465 T CB -0.282 68.716 68.868 0.216 0.000 0.877 465 T HN 0.392 nan 8.240 nan 0.000 0.457 466 N N 1.584 120.385 118.700 0.168 0.000 2.037 466 N HA -0.181 4.556 4.740 -0.006 0.000 0.196 466 N C 2.161 177.752 175.510 0.135 0.000 1.034 466 N CA 1.248 54.377 53.050 0.132 0.000 0.861 466 N CB -0.234 38.316 38.487 0.105 0.000 1.039 466 N HN 0.363 nan 8.380 nan 0.000 0.427 467 A N 0.483 123.380 122.820 0.130 0.000 1.972 467 A HA -0.150 4.166 4.320 -0.006 0.000 0.219 467 A C 2.419 180.098 177.584 0.159 0.000 1.169 467 A CA 1.140 53.247 52.037 0.117 0.000 0.635 467 A CB -0.820 18.229 19.000 0.080 0.000 0.810 467 A HN 0.514 nan 8.150 nan 0.000 0.446 468 C N -0.697 118.728 119.300 0.208 0.000 2.453 468 C HA -0.012 4.444 4.460 -0.006 0.000 0.277 468 C C 2.505 177.676 174.990 0.301 0.000 1.262 468 C CA 0.730 59.920 59.018 0.287 0.000 1.718 468 C CB -1.352 26.574 27.740 0.311 0.000 2.031 468 C HN 0.624 nan 8.230 nan 0.000 0.480 469 I N 1.819 122.519 120.570 0.217 0.000 2.163 469 I HA -0.251 3.916 4.170 -0.006 0.000 0.243 469 I C 2.839 179.078 176.117 0.204 0.000 1.085 469 I CA 1.766 63.176 61.300 0.183 0.000 1.347 469 I CB -0.670 37.409 38.000 0.131 0.000 1.044 469 I HN 0.307 nan 8.210 nan 0.000 0.408 470 A N 0.643 123.574 122.820 0.185 0.000 1.883 470 A HA -0.235 4.082 4.320 -0.006 0.000 0.217 470 A C 2.248 179.975 177.584 0.238 0.000 1.186 470 A CA 1.653 53.794 52.037 0.174 0.000 0.624 470 A CB -0.846 18.231 19.000 0.129 0.000 0.822 470 A HN 0.379 nan 8.150 nan 0.000 0.444 471 L N -0.291 121.103 121.223 0.284 0.000 2.056 471 L HA -0.080 4.256 4.340 -0.006 0.000 0.207 471 L C 2.629 179.908 176.870 0.681 0.000 1.078 471 L CA 2.484 57.559 54.840 0.391 0.000 0.749 471 L CB -0.822 41.340 42.059 0.170 0.000 0.901 471 L HN 0.365 nan 8.230 nan 0.000 0.433 472 S N -1.316 114.792 115.700 0.680 0.000 2.359 472 S HA -0.230 4.236 4.470 -0.006 0.000 0.224 472 S C 1.989 176.829 174.600 0.400 0.000 1.035 472 S CA 1.289 59.807 58.200 0.529 0.000 1.018 472 S CB -0.239 63.109 63.200 0.246 0.000 0.876 472 S HN 0.560 nan 8.310 nan 0.000 0.448 473 Q N 0.960 120.940 119.800 0.300 0.000 2.096 473 Q HA -0.072 4.264 4.340 -0.006 0.000 0.204 473 Q C 2.365 178.517 176.000 0.253 0.000 0.982 473 Q CA 1.406 57.346 55.803 0.229 0.000 0.850 473 Q CB -0.532 28.306 28.738 0.167 0.000 0.901 473 Q HN 0.587 nan 8.270 nan 0.000 0.422 474 R N -1.042 119.634 120.500 0.295 0.000 2.091 474 R HA -0.182 4.155 4.340 -0.006 0.000 0.238 474 R C 2.168 178.692 176.300 0.373 0.000 1.136 474 R CA 1.628 57.899 56.100 0.285 0.000 0.959 474 R CB -0.362 30.125 30.300 0.311 0.000 0.856 474 R HN 0.327 nan 8.270 nan 0.000 0.437 475 W N 0.650 122.173 121.300 0.371 0.000 2.379 475 W HA -0.039 4.617 4.660 -0.006 0.000 0.307 475 W C 2.043 178.726 176.519 0.273 0.000 1.200 475 W CA 0.617 58.090 57.345 0.212 0.000 1.297 475 W CB -0.292 29.221 29.460 0.089 0.000 1.140 475 W HN -0.016 nan 8.180 nan 0.000 0.507 476 I N 0.021 120.848 120.570 0.427 0.000 2.226 476 I HA -0.307 3.859 4.170 -0.006 0.000 0.245 476 I C 2.507 178.761 176.117 0.228 0.000 1.100 476 I CA 1.994 63.457 61.300 0.271 0.000 1.374 476 I CB -0.804 37.301 38.000 0.176 0.000 1.057 476 I HN 0.016 nan 8.210 nan 0.000 0.413 477 T N -1.333 113.349 114.554 0.213 0.000 3.081 477 T HA 0.318 4.664 4.350 -0.006 0.000 0.255 477 T C 0.896 175.694 174.700 0.163 0.000 1.113 477 T CA 0.102 62.294 62.100 0.154 0.000 1.082 477 T CB -0.324 68.611 68.868 0.111 0.000 0.939 477 T HN 0.210 nan 8.240 nan 0.000 0.506 478 A N 1.429 124.387 122.820 0.230 0.000 2.498 478 A HA 0.540 4.856 4.320 -0.006 0.000 0.239 478 A C 0.241 177.982 177.584 0.263 0.000 1.068 478 A CA -0.307 51.834 52.037 0.173 0.000 0.766 478 A CB 0.182 19.263 19.000 0.135 0.000 1.003 478 A HN 0.433 nan 8.150 nan 0.000 0.497 479 K N 0.034 120.508 120.400 0.123 0.000 2.245 479 K HA 0.322 4.638 4.320 -0.006 0.000 0.234 479 K C 1.231 177.875 176.600 0.073 0.000 1.021 479 K CA -0.156 56.217 56.287 0.143 0.000 0.898 479 K CB 0.717 33.260 32.500 0.072 0.000 1.163 479 K HN 0.793 nan 8.250 nan 0.000 0.459 480 E N 0.876 121.135 120.200 0.098 0.000 2.085 480 E HA -0.260 4.086 4.350 -0.006 0.000 0.194 480 E C 0.628 177.215 176.600 -0.021 0.000 0.994 480 E CA 1.969 58.397 56.400 0.047 0.000 0.801 480 E CB 0.034 29.770 29.700 0.059 0.000 0.743 480 E HN 0.649 nan 8.360 nan 0.000 0.453 481 D N 0.068 120.453 120.400 -0.024 0.000 2.378 481 D HA -0.154 4.482 4.640 -0.006 0.000 0.227 481 D C 0.731 176.971 176.300 -0.100 0.000 1.012 481 D CA 0.643 54.612 54.000 -0.052 0.000 0.905 481 D CB -0.170 40.606 40.800 -0.040 0.000 0.895 481 D HN 0.249 nan 8.370 nan 0.000 0.532 482 D N 0.076 120.399 120.400 -0.128 0.000 2.367 482 D HA 0.070 4.706 4.640 -0.006 0.000 0.207 482 D C 2.203 178.312 176.300 -0.319 0.000 1.034 482 D CA -0.078 53.780 54.000 -0.238 0.000 0.861 482 D CB 0.461 41.117 40.800 -0.241 0.000 0.943 482 D HN 0.285 nan 8.370 nan 0.000 0.515 483 L N 0.985 122.100 121.223 -0.181 0.000 2.079 483 L HA -0.197 4.140 4.340 -0.006 0.000 0.210 483 L C 2.261 179.086 176.870 -0.075 0.000 1.081 483 L CA 0.959 55.750 54.840 -0.080 0.000 0.752 483 L CB -0.528 41.489 42.059 -0.070 0.000 0.896 483 L HN 0.005 nan 8.230 nan 0.000 0.433 484 N N 0.113 118.742 118.700 -0.118 0.000 2.192 484 N HA -0.215 4.521 4.740 -0.006 0.000 0.188 484 N C 1.932 177.342 175.510 -0.167 0.000 1.013 484 N CA 1.563 54.548 53.050 -0.109 0.000 0.863 484 N CB 0.003 38.431 38.487 -0.097 0.000 0.990 484 N HN 0.366 nan 8.380 nan 0.000 0.430 485 S N -1.257 114.255 115.700 -0.314 0.000 2.447 485 S HA -0.027 4.440 4.470 -0.006 0.000 0.233 485 S C 0.477 174.833 174.600 -0.408 0.000 1.006 485 S CA 0.098 58.065 58.200 -0.388 0.000 0.957 485 S CB -0.614 62.285 63.200 -0.501 0.000 0.773 485 S HN 0.151 nan 8.310 nan 0.000 0.507 486 F N 3.085 122.882 119.950 -0.254 0.000 2.518 486 F HA 0.492 5.016 4.527 -0.006 0.000 0.359 486 F C 0.962 176.698 175.800 -0.106 0.000 1.118 486 F CA -0.456 57.414 58.000 -0.216 0.000 1.287 486 F CB 0.248 39.009 39.000 -0.397 0.000 1.132 486 F HN 0.223 nan 8.300 nan 0.000 0.587 487 N N 0.490 119.320 118.700 0.216 0.000 2.504 487 N HA 0.298 5.034 4.740 -0.006 0.000 0.268 487 N C 0.247 175.901 175.510 0.240 0.000 1.184 487 N CA 0.056 53.185 53.050 0.132 0.000 0.875 487 N CB 1.912 40.436 38.487 0.061 0.000 1.630 487 N HN 0.560 nan 8.380 nan 0.000 0.486 488 A N 1.217 124.131 122.820 0.156 0.000 1.958 488 A HA -0.223 4.094 4.320 -0.006 0.000 0.221 488 A C 1.837 179.484 177.584 0.104 0.000 1.178 488 A CA 2.953 55.086 52.037 0.160 0.000 0.642 488 A CB -1.269 17.770 19.000 0.065 0.000 0.816 488 A HN 0.860 nan 8.150 nan 0.000 0.453 489 T N -2.577 112.023 114.554 0.076 0.000 3.051 489 T HA -0.102 4.244 4.350 -0.006 0.000 0.269 489 T C 1.054 175.773 174.700 0.033 0.000 1.127 489 T CA 1.253 63.375 62.100 0.036 0.000 1.107 489 T CB -0.450 68.431 68.868 0.022 0.000 0.898 489 T HN 0.439 nan 8.240 nan 0.000 0.517 490 D N 1.694 122.145 120.400 0.086 0.000 2.221 490 D HA -0.013 4.623 4.640 -0.006 0.000 0.204 490 D C 1.798 178.044 176.300 -0.090 0.000 0.982 490 D CA 0.838 54.870 54.000 0.055 0.000 0.857 490 D CB -0.131 40.799 40.800 0.217 0.000 0.934 490 D HN 0.461 nan 8.370 nan 0.000 0.475 491 L N 0.211 121.343 121.223 -0.151 0.000 2.529 491 L HA 0.088 4.424 4.340 -0.006 0.000 0.223 491 L C 2.265 179.073 176.870 -0.104 0.000 1.113 491 L CA -0.012 54.701 54.840 -0.212 0.000 0.861 491 L CB -0.130 41.758 42.059 -0.286 0.000 1.012 491 L HN -0.087 nan 8.230 nan 0.000 0.461 492 K N 1.027 121.390 120.400 -0.061 0.000 2.107 492 K HA -0.238 4.078 4.320 -0.006 0.000 0.211 492 K C 0.667 177.246 176.600 -0.035 0.000 1.049 492 K CA 1.989 58.254 56.287 -0.037 0.000 0.927 492 K CB 0.075 32.563 32.500 -0.021 0.000 0.714 492 K HN 0.346 nan 8.250 nan 0.000 0.452 493 D N 0.231 120.609 120.400 -0.036 0.000 2.402 493 D HA 0.106 4.743 4.640 -0.006 0.000 0.216 493 D C -0.156 176.123 176.300 -0.035 0.000 1.128 493 D CA 0.065 54.047 54.000 -0.030 0.000 0.833 493 D CB 0.374 41.162 40.800 -0.020 0.000 0.971 493 D HN 0.178 nan 8.370 nan 0.000 0.503 494 L N 1.598 122.795 121.223 -0.044 0.000 2.289 494 L HA 0.199 4.535 4.340 -0.006 0.000 0.285 494 L C 1.078 177.930 176.870 -0.030 0.000 1.049 494 L CA -0.557 54.260 54.840 -0.037 0.000 0.804 494 L CB 1.540 43.569 42.059 -0.050 0.000 1.195 494 L HN -0.096 nan 8.230 nan 0.000 0.428 495 S N 0.604 116.289 115.700 -0.025 0.000 2.608 495 S HA 0.043 4.510 4.470 -0.006 0.000 0.261 495 S C 1.329 175.944 174.600 0.026 0.000 1.314 495 S CA -0.135 58.064 58.200 -0.002 0.000 0.992 495 S CB 1.385 64.588 63.200 0.005 0.000 0.935 495 S HN 0.760 nan 8.310 nan 0.000 0.564 496 S N 0.633 116.332 115.700 -0.001 0.000 2.400 496 S HA -0.257 4.209 4.470 -0.006 0.000 0.232 496 S C 1.466 176.036 174.600 -0.050 0.000 1.025 496 S CA 1.693 59.856 58.200 -0.063 0.000 0.993 496 S CB -1.242 61.872 63.200 -0.144 0.000 0.808 496 S HN 0.880 nan 8.310 nan 0.000 0.478 497 H N 1.413 120.522 119.070 0.064 0.000 2.321 497 H HA 0.036 4.588 4.556 -0.006 0.000 0.300 497 H C 2.565 178.064 175.328 0.285 0.000 1.087 497 H CA 2.003 58.166 56.048 0.192 0.000 1.319 497 H CB -0.404 29.490 29.762 0.220 0.000 1.379 497 H HN 0.511 nan 8.280 nan 0.000 0.501 498 Q N 0.019 119.977 119.800 0.264 0.000 2.167 498 Q HA -0.090 4.246 4.340 -0.006 0.000 0.202 498 Q C 2.255 178.395 176.000 0.234 0.000 0.970 498 Q CA 0.770 56.731 55.803 0.263 0.000 0.855 498 Q CB 0.019 28.811 28.738 0.091 0.000 0.911 498 Q HN 0.456 nan 8.270 nan 0.000 0.438 499 L N 0.600 121.905 121.223 0.136 0.000 2.017 499 L HA -0.232 4.104 4.340 -0.006 0.000 0.208 499 L C 2.194 179.135 176.870 0.118 0.000 1.073 499 L CA 1.277 56.181 54.840 0.107 0.000 0.745 499 L CB -0.443 41.625 42.059 0.015 0.000 0.894 499 L HN 0.331 nan 8.230 nan 0.000 0.432 500 N N 0.080 118.831 118.700 0.085 0.000 2.120 500 N HA -0.257 4.480 4.740 -0.006 0.000 0.188 500 N C 1.743 177.305 175.510 0.087 0.000 1.024 500 N CA 1.504 54.588 53.050 0.057 0.000 0.852 500 N CB 0.037 38.570 38.487 0.076 0.000 1.003 500 N HN 0.171 nan 8.380 nan 0.000 0.424 501 E N -0.341 119.975 120.200 0.192 0.000 2.072 501 E HA -0.146 4.200 4.350 -0.006 0.000 0.191 501 E C 1.758 178.434 176.600 0.128 0.000 0.985 501 E CA 0.908 57.393 56.400 0.141 0.000 0.801 501 E CB -0.686 29.148 29.700 0.223 0.000 0.750 501 E HN 0.465 nan 8.360 nan 0.000 0.452 502 F N 0.654 120.642 119.950 0.065 0.000 2.091 502 F HA -0.177 4.346 4.527 -0.005 0.000 0.299 502 F C 1.769 177.569 175.800 -0.001 0.000 1.103 502 F CA 1.621 59.649 58.000 0.046 0.000 1.228 502 F CB -0.409 38.618 39.000 0.044 0.000 0.984 502 F HN 0.080 nan 8.300 nan 0.000 0.477 503 L N -0.028 120.991 121.223 -0.340 0.000 2.093 503 L HA -0.111 4.225 4.340 -0.006 0.000 0.208 503 L C 2.847 179.535 176.870 -0.303 0.000 1.085 503 L CA 1.060 55.620 54.840 -0.465 0.000 0.755 503 L CB -1.074 40.806 42.059 -0.298 0.000 0.904 503 L HN 0.290 nan 8.230 nan 0.000 0.435 504 A N -0.857 121.860 122.820 -0.171 0.000 1.902 504 A HA -0.221 4.095 4.320 -0.006 0.000 0.217 504 A C 2.252 179.758 177.584 -0.130 0.000 1.181 504 A CA 1.270 53.232 52.037 -0.124 0.000 0.623 504 A CB -0.371 18.587 19.000 -0.070 0.000 0.818 504 A HN 0.363 nan 8.150 nan 0.000 0.443 505 Q N -0.448 119.277 119.800 -0.125 0.000 2.061 505 Q HA -0.141 4.196 4.340 -0.006 0.000 0.204 505 Q C 2.245 178.169 176.000 -0.127 0.000 0.984 505 Q CA 2.236 57.985 55.803 -0.089 0.000 0.846 505 Q CB -0.995 27.726 28.738 -0.029 0.000 0.902 505 Q HN 0.691 nan 8.270 nan 0.000 0.421 506 T N 1.746 116.151 114.554 -0.248 0.000 2.821 506 T HA -0.104 4.242 4.350 -0.006 0.000 0.267 506 T C 1.850 176.443 174.700 -0.178 0.000 1.046 506 T CA 0.754 62.710 62.100 -0.240 0.000 1.139 506 T CB -0.253 68.343 68.868 -0.454 0.000 0.871 506 T HN 0.084 nan 8.240 nan 0.000 0.454 507 L N 1.436 122.541 121.223 -0.197 0.000 2.131 507 L HA -0.025 4.311 4.340 -0.006 0.000 0.210 507 L C 2.329 179.120 176.870 -0.131 0.000 1.092 507 L CA 1.638 56.375 54.840 -0.172 0.000 0.759 507 L CB -0.781 41.161 42.059 -0.194 0.000 0.903 507 L HN 0.236 nan 8.230 nan 0.000 0.435 508 Q N -0.778 118.957 119.800 -0.109 0.000 2.297 508 Q HA -0.172 4.165 4.340 -0.006 0.000 0.208 508 Q C 1.091 177.051 176.000 -0.066 0.000 0.981 508 Q CA 1.162 56.917 55.803 -0.080 0.000 0.876 508 Q CB 0.046 28.748 28.738 -0.059 0.000 0.921 508 Q HN 0.363 nan 8.270 nan 0.000 0.446 509 R N -0.597 119.864 120.500 -0.066 0.000 2.552 509 R HA 0.285 4.622 4.340 -0.006 0.000 0.314 509 R C -0.573 175.689 176.300 -0.064 0.000 1.041 509 R CA -0.068 56.003 56.100 -0.048 0.000 1.076 509 R CB 0.816 31.104 30.300 -0.020 0.000 1.290 509 R HN 0.038 nan 8.270 nan 0.000 0.563 510 A N 1.911 124.678 122.820 -0.088 0.000 2.340 510 A HA 0.506 4.823 4.320 -0.006 0.000 0.268 510 A C -1.959 175.565 177.584 -0.100 0.000 1.100 510 A CA -1.205 50.768 52.037 -0.106 0.000 0.803 510 A CB -0.068 18.850 19.000 -0.137 0.000 1.043 510 A HN 0.045 nan 8.150 nan 0.000 0.488 511 P HA 0.473 nan 4.420 nan 0.000 0.277 511 P C -0.972 176.262 177.300 -0.110 0.000 1.240 511 P CA -0.342 62.683 63.100 -0.125 0.000 0.798 511 P CB 0.764 32.382 31.700 -0.136 0.000 0.979 512 L N 3.443 124.596 121.223 -0.116 0.000 2.387 512 L HA 0.508 4.845 4.340 -0.006 0.000 0.266 512 L C -2.062 174.706 176.870 -0.169 0.000 1.059 512 L CA -2.078 52.689 54.840 -0.123 0.000 0.801 512 L CB 0.026 42.051 42.059 -0.057 0.000 1.223 512 L HN 0.303 nan 8.230 nan 0.000 0.456 513 P HA -0.012 nan 4.420 nan 0.000 0.267 513 P C 0.511 177.726 177.300 -0.142 0.000 1.200 513 P CA -0.285 62.675 63.100 -0.233 0.000 0.772 513 P CB 0.468 31.943 31.700 -0.375 0.000 0.855 514 L N 3.658 124.805 121.223 -0.127 0.000 2.042 514 L HA -0.089 4.248 4.340 -0.006 0.000 0.210 514 L C 2.162 178.918 176.870 -0.190 0.000 1.076 514 L CA 2.589 57.323 54.840 -0.176 0.000 0.749 514 L CB -1.618 40.347 42.059 -0.156 0.000 0.893 514 L HN 0.530 nan 8.230 nan 0.000 0.432 515 G N -2.096 106.667 108.800 -0.063 0.000 2.422 515 G HA2 -0.305 3.651 3.960 -0.006 0.000 0.218 515 G HA3 -0.305 3.651 3.960 -0.006 0.000 0.218 515 G C 1.312 176.280 174.900 0.113 0.000 1.146 515 G CA 1.000 46.101 45.100 0.003 0.000 0.769 515 G HN 0.542 nan 8.290 nan 0.000 0.547 516 H N 0.509 119.587 119.070 0.014 0.000 2.319 516 H HA -0.025 4.528 4.556 -0.006 0.000 0.299 516 H C 2.650 177.985 175.328 0.013 0.000 1.092 516 H CA 1.013 57.160 56.048 0.165 0.000 1.302 516 H CB -0.178 29.721 29.762 0.228 0.000 1.373 516 H HN 0.225 nan 8.280 nan 0.000 0.497 517 I N 0.898 121.473 120.570 0.009 0.000 2.252 517 I HA -0.197 3.970 4.170 -0.006 0.000 0.245 517 I C 2.015 178.005 176.117 -0.213 0.000 1.102 517 I CA 1.174 62.422 61.300 -0.086 0.000 1.385 517 I CB -0.904 37.004 38.000 -0.153 0.000 1.064 517 I HN 0.232 nan 8.210 nan 0.000 0.414 518 K N 0.350 120.437 120.400 -0.523 0.000 2.063 518 K HA -0.230 4.086 4.320 -0.006 0.000 0.208 518 K C 2.241 178.735 176.600 -0.177 0.000 1.048 518 K CA 1.411 57.338 56.287 -0.601 0.000 0.928 518 K CB -0.193 31.964 32.500 -0.571 0.000 0.713 518 K HN 0.056 nan 8.250 nan 0.000 0.442 519 R N 1.303 121.757 120.500 -0.077 0.000 2.081 519 R HA -0.009 4.328 4.340 -0.006 0.000 0.235 519 R C 2.080 178.332 176.300 -0.080 0.000 1.131 519 R CA 1.477 57.585 56.100 0.012 0.000 0.960 519 R CB -0.306 30.092 30.300 0.163 0.000 0.856 519 R HN 0.140 nan 8.270 nan 0.000 0.436 520 M N -0.022 119.432 119.600 -0.242 0.000 2.108 520 M HA -0.236 4.240 4.480 -0.006 0.000 0.261 520 M C 2.236 178.282 176.300 -0.423 0.000 1.066 520 M CA 2.125 57.078 55.300 -0.578 0.000 1.107 520 M CB -0.297 31.992 32.600 -0.518 0.000 1.356 520 M HN 0.208 nan 8.290 nan 0.000 0.406 521 Q N 0.823 120.596 119.800 -0.044 0.000 2.084 521 Q HA -0.204 4.132 4.340 -0.006 0.000 0.202 521 Q C 1.649 177.629 176.000 -0.033 0.000 0.978 521 Q CA 2.002 57.853 55.803 0.081 0.000 0.844 521 Q CB -0.352 28.740 28.738 0.590 0.000 0.898 521 Q HN 0.533 nan 8.270 nan 0.000 0.426 522 E N -0.859 119.325 120.200 -0.027 0.000 2.085 522 E HA -0.165 4.181 4.350 -0.006 0.000 0.194 522 E C 1.702 178.243 176.600 -0.099 0.000 0.994 522 E CA 1.987 58.368 56.400 -0.031 0.000 0.801 522 E CB 0.085 29.776 29.700 -0.014 0.000 0.743 522 E HN 0.407 nan 8.360 nan 0.000 0.453 523 V N -2.152 117.631 119.914 -0.218 0.000 2.992 523 V HA -0.000 4.116 4.120 -0.006 0.000 0.250 523 V C 1.501 177.476 176.094 -0.198 0.000 1.090 523 V CA 0.624 62.782 62.300 -0.237 0.000 1.101 523 V CB -0.435 31.217 31.823 -0.284 0.000 0.743 523 V HN 0.165 nan 8.190 nan 0.000 0.468 524 Y N 0.507 120.576 120.300 -0.385 0.000 2.462 524 Y HA 0.380 4.927 4.550 -0.006 0.000 0.253 524 Y C 1.382 176.903 175.900 -0.633 0.000 1.095 524 Y CA -0.702 56.991 58.100 -0.679 0.000 1.283 524 Y CB -0.947 36.655 38.460 -1.430 0.000 1.138 524 Y HN 0.475 nan 8.280 nan 0.000 0.522 525 N N 0.132 118.646 118.700 -0.309 0.000 2.725 525 N HA -0.249 4.487 4.740 -0.006 0.000 0.251 525 N C 0.014 175.430 175.510 -0.156 0.000 1.031 525 N CA -0.107 52.849 53.050 -0.157 0.000 0.720 525 N CB -0.933 37.516 38.487 -0.064 0.000 0.930 525 N HN 0.060 nan 8.380 nan 0.000 0.543 526 F N 0.508 120.224 119.950 -0.390 0.000 2.269 526 F HA -0.067 4.456 4.527 -0.006 0.000 0.301 526 F C 2.241 177.848 175.800 -0.320 0.000 1.082 526 F CA 0.757 58.357 58.000 -0.666 0.000 1.360 526 F CB -0.471 37.472 39.000 -1.762 0.000 1.041 526 F HN 0.286 nan 8.300 nan 0.000 0.512 527 N N 0.269 119.078 118.700 0.182 0.000 2.272 527 N HA -0.147 4.590 4.740 -0.006 0.000 0.185 527 N C 1.893 177.492 175.510 0.149 0.000 1.014 527 N CA 1.195 54.428 53.050 0.306 0.000 0.870 527 N CB -0.442 38.208 38.487 0.272 0.000 0.975 527 N HN 0.261 nan 8.380 nan 0.000 0.433 528 A N 0.007 122.879 122.820 0.087 0.000 2.169 528 A HA 0.164 4.481 4.320 -0.006 0.000 0.212 528 A C 0.885 178.495 177.584 0.044 0.000 1.153 528 A CA -0.126 51.943 52.037 0.053 0.000 0.756 528 A CB -0.077 18.942 19.000 0.031 0.000 0.813 528 A HN 0.144 nan 8.150 nan 0.000 0.471 529 I N 1.136 121.740 120.570 0.055 0.000 2.416 529 I HA 0.059 4.226 4.170 -0.006 0.000 0.288 529 I C 0.456 176.586 176.117 0.022 0.000 1.051 529 I CA -0.430 60.889 61.300 0.032 0.000 1.375 529 I CB 0.833 38.846 38.000 0.022 0.000 1.407 529 I HN 0.160 nan 8.210 nan 0.000 0.516 530 N N 3.684 122.387 118.700 0.005 0.000 2.356 530 N HA -0.043 4.694 4.740 -0.006 0.000 0.178 530 N C 0.585 176.085 175.510 -0.017 0.000 1.075 530 N CA 0.224 53.272 53.050 -0.004 0.000 0.889 530 N CB -0.030 38.455 38.487 -0.003 0.000 0.999 530 N HN 0.550 nan 8.380 nan 0.000 0.464 531 N N 2.014 120.701 118.700 -0.021 0.000 2.374 531 N HA -0.073 4.664 4.740 -0.006 0.000 0.269 531 N C 1.128 176.604 175.510 -0.055 0.000 1.310 531 N CA 0.210 53.244 53.050 -0.027 0.000 0.877 531 N CB 0.703 39.168 38.487 -0.036 0.000 1.096 531 N HN 0.146 nan 8.380 nan 0.000 0.484 532 S N 3.573 119.231 115.700 -0.070 0.000 2.382 532 S HA -0.113 4.353 4.470 -0.006 0.000 0.228 532 S C 1.288 175.675 174.600 -0.355 0.000 1.027 532 S CA 0.642 58.699 58.200 -0.239 0.000 0.991 532 S CB -0.030 63.043 63.200 -0.212 0.000 0.823 532 S HN 0.601 nan 8.310 nan 0.000 0.469 533 E N 1.482 121.632 120.200 -0.083 0.000 2.077 533 E HA -0.016 4.331 4.350 -0.006 0.000 0.193 533 E C 2.144 178.783 176.600 0.065 0.000 0.989 533 E CA 1.130 57.578 56.400 0.080 0.000 0.800 533 E CB -0.394 29.397 29.700 0.152 0.000 0.746 533 E HN 0.615 nan 8.360 nan 0.000 0.452 534 I N 0.574 121.133 120.570 -0.018 0.000 2.163 534 I HA -0.241 3.925 4.170 -0.006 0.000 0.240 534 I C 2.859 178.944 176.117 -0.054 0.000 1.081 534 I CA 0.983 62.239 61.300 -0.074 0.000 1.353 534 I CB -0.283 37.643 38.000 -0.123 0.000 1.054 534 I HN 0.016 nan 8.210 nan 0.000 0.407 535 R N 0.881 121.360 120.500 -0.035 0.000 2.083 535 R HA -0.253 4.084 4.340 -0.006 0.000 0.237 535 R C 2.478 178.780 176.300 0.004 0.000 1.137 535 R CA 1.897 58.018 56.100 0.035 0.000 0.951 535 R CB -0.549 29.749 30.300 -0.004 0.000 0.851 535 R HN 0.215 nan 8.270 nan 0.000 0.434 536 F N 1.590 121.378 119.950 -0.270 0.000 2.032 536 F HA -0.291 4.232 4.527 -0.007 0.000 0.297 536 F C 2.206 177.930 175.800 -0.126 0.000 1.125 536 F CA 2.154 59.986 58.000 -0.280 0.000 1.202 536 F CB -0.416 38.290 39.000 -0.490 0.000 0.958 536 F HN -0.033 nan 8.300 nan 0.000 0.491 537 R N -0.453 119.841 120.500 -0.344 0.000 2.096 537 R HA -0.234 4.103 4.340 -0.006 0.000 0.235 537 R C 2.417 178.568 176.300 -0.249 0.000 1.127 537 R CA 1.694 57.546 56.100 -0.414 0.000 0.968 537 R CB -1.143 29.043 30.300 -0.189 0.000 0.861 537 R HN 0.706 nan 8.270 nan 0.000 0.440 538 W N 1.498 122.604 121.300 -0.323 0.000 2.358 538 W HA -0.172 4.485 4.660 -0.006 0.000 0.303 538 W C 1.244 177.657 176.519 -0.176 0.000 1.208 538 W CA 1.080 58.276 57.345 -0.249 0.000 1.274 538 W CB -0.095 29.226 29.460 -0.232 0.000 1.138 538 W HN 0.076 nan 8.180 nan 0.000 0.515 539 L N 0.604 121.604 121.223 -0.371 0.000 2.109 539 L HA -0.156 4.180 4.340 -0.006 0.000 0.207 539 L C 2.893 179.509 176.870 -0.424 0.000 1.086 539 L CA 1.051 55.601 54.840 -0.483 0.000 0.760 539 L CB -0.879 41.007 42.059 -0.289 0.000 0.910 539 L HN -0.090 nan 8.230 nan 0.000 0.437 540 R N 0.035 120.280 120.500 -0.424 0.000 2.094 540 R HA -0.231 4.105 4.340 -0.006 0.000 0.239 540 R C 2.257 178.354 176.300 -0.339 0.000 1.137 540 R CA 1.664 57.524 56.100 -0.401 0.000 0.943 540 R CB -0.780 29.192 30.300 -0.546 0.000 0.850 540 R HN 0.188 nan 8.270 nan 0.000 0.433 541 L N 0.830 121.854 121.223 -0.333 0.000 2.042 541 L HA -0.219 4.117 4.340 -0.006 0.000 0.210 541 L C 2.236 178.916 176.870 -0.317 0.000 1.076 541 L CA 1.703 56.377 54.840 -0.276 0.000 0.749 541 L CB -0.506 41.442 42.059 -0.186 0.000 0.893 541 L HN 0.218 nan 8.230 nan 0.000 0.432 542 C N -0.573 118.453 119.300 -0.456 0.000 2.436 542 C HA -0.126 4.331 4.460 -0.006 0.000 0.277 542 C C 2.679 177.512 174.990 -0.262 0.000 1.241 542 C CA 0.558 59.349 59.018 -0.378 0.000 1.721 542 C CB -0.905 26.498 27.740 -0.562 0.000 2.043 542 C HN 0.569 nan 8.230 nan 0.000 0.472 543 I N 0.861 121.256 120.570 -0.292 0.000 2.226 543 I HA -0.203 3.963 4.170 -0.006 0.000 0.245 543 I C 2.537 178.398 176.117 -0.426 0.000 1.100 543 I CA 1.676 62.800 61.300 -0.292 0.000 1.374 543 I CB -1.649 36.256 38.000 -0.158 0.000 1.057 543 I HN 0.526 nan 8.210 nan 0.000 0.413 544 Q N 0.130 119.741 119.800 -0.315 0.000 2.224 544 Q HA -0.085 4.251 4.340 -0.006 0.000 0.203 544 Q C 1.854 177.671 176.000 -0.304 0.000 0.970 544 Q CA 1.320 56.952 55.803 -0.285 0.000 0.865 544 Q CB -0.043 28.567 28.738 -0.213 0.000 0.922 544 Q HN 0.384 nan 8.270 nan 0.000 0.445 545 S N 0.656 116.182 115.700 -0.291 0.000 2.671 545 S HA 0.039 4.505 4.470 -0.006 0.000 0.220 545 S C -0.189 174.237 174.600 -0.291 0.000 0.951 545 S CA 0.001 58.053 58.200 -0.247 0.000 0.932 545 S CB 0.254 63.340 63.200 -0.189 0.000 0.777 545 S HN 0.222 nan 8.310 nan 0.000 0.508 546 K N -0.154 119.920 120.400 -0.544 0.000 3.117 546 K HA -0.163 4.154 4.320 -0.006 0.000 0.269 546 K C -0.831 175.679 176.600 -0.150 0.000 1.098 546 K CA 0.520 56.333 56.287 -0.789 0.000 0.785 546 K CB -2.074 30.204 32.500 -0.370 0.000 1.242 546 K HN 0.555 nan 8.250 nan 0.000 0.491 547 W N 2.711 123.848 121.300 -0.272 0.000 2.387 547 W HA 0.199 4.855 4.660 -0.007 0.000 0.310 547 W C 1.137 177.714 176.519 0.096 0.000 1.181 547 W CA -0.924 56.381 57.345 -0.067 0.000 1.333 547 W CB 0.104 29.482 29.460 -0.136 0.000 1.286 547 W HN 0.168 nan 8.180 nan 0.000 0.455 548 E N 2.038 122.483 120.200 0.408 0.000 2.150 548 E HA -0.220 4.126 4.350 -0.006 0.000 0.193 548 E C 1.163 177.707 176.600 -0.094 0.000 0.985 548 E CA 1.367 57.893 56.400 0.211 0.000 0.814 548 E CB 0.275 30.074 29.700 0.165 0.000 0.752 548 E HN 0.391 nan 8.360 nan 0.000 0.466 549 D N 0.652 120.816 120.400 -0.393 0.000 2.190 549 D HA -0.163 4.473 4.640 -0.006 0.000 0.200 549 D C 1.698 177.639 176.300 -0.600 0.000 0.992 549 D CA 1.305 54.928 54.000 -0.629 0.000 0.854 549 D CB -0.143 39.957 40.800 -1.167 0.000 0.936 549 D HN 0.196 nan 8.370 nan 0.000 0.462 550 A N -0.114 122.330 122.820 -0.627 0.000 2.119 550 A HA 0.012 4.329 4.320 -0.006 0.000 0.216 550 A C 2.186 179.631 177.584 -0.232 0.000 1.152 550 A CA 0.130 51.905 52.037 -0.436 0.000 0.708 550 A CB -0.444 18.307 19.000 -0.415 0.000 0.805 550 A HN 0.179 nan 8.150 nan 0.000 0.460 551 I N 0.845 121.333 120.570 -0.136 0.000 2.113 551 I HA -0.223 3.944 4.170 -0.006 0.000 0.242 551 I C -0.293 175.755 176.117 -0.114 0.000 1.064 551 I CA 1.889 63.142 61.300 -0.077 0.000 1.320 551 I CB -1.107 36.860 38.000 -0.056 0.000 1.028 551 I HN 0.264 nan 8.210 nan 0.000 0.406 552 P HA -0.119 nan 4.420 nan 0.000 0.219 552 P C 1.948 179.178 177.300 -0.116 0.000 1.150 552 P CA 1.496 64.532 63.100 -0.107 0.000 0.814 552 P CB -0.052 31.592 31.700 -0.094 0.000 0.787 553 L N -0.461 120.679 121.223 -0.140 0.000 2.056 553 L HA -0.108 4.228 4.340 -0.006 0.000 0.207 553 L C 2.781 179.570 176.870 -0.135 0.000 1.078 553 L CA 1.654 56.417 54.840 -0.128 0.000 0.749 553 L CB -1.389 40.584 42.059 -0.143 0.000 0.901 553 L HN -0.060 nan 8.230 nan 0.000 0.433 554 A N 0.297 123.020 122.820 -0.160 0.000 1.898 554 A HA -0.130 4.186 4.320 -0.006 0.000 0.216 554 A C 2.280 179.740 177.584 -0.208 0.000 1.181 554 A CA 1.297 53.232 52.037 -0.171 0.000 0.620 554 A CB -0.649 18.251 19.000 -0.168 0.000 0.819 554 A HN 0.328 nan 8.150 nan 0.000 0.442 555 L N -0.520 120.584 121.223 -0.200 0.000 2.046 555 L HA -0.207 4.129 4.340 -0.006 0.000 0.208 555 L C 2.625 179.371 176.870 -0.207 0.000 1.077 555 L CA 1.977 56.672 54.840 -0.240 0.000 0.747 555 L CB -0.378 41.588 42.059 -0.155 0.000 0.896 555 L HN 0.485 nan 8.230 nan 0.000 0.432 556 K N 0.385 120.702 120.400 -0.138 0.000 2.002 556 K HA -0.260 4.057 4.320 -0.006 0.000 0.209 556 K C 2.263 178.803 176.600 -0.100 0.000 1.048 556 K CA 1.916 58.143 56.287 -0.099 0.000 0.930 556 K CB -0.160 32.298 32.500 -0.070 0.000 0.714 556 K HN 0.141 nan 8.250 nan 0.000 0.438 557 M N 0.259 119.798 119.600 -0.102 0.000 2.159 557 M HA -0.120 4.357 4.480 -0.006 0.000 0.263 557 M C 1.930 178.185 176.300 -0.074 0.000 1.063 557 M CA 1.752 57.006 55.300 -0.077 0.000 1.110 557 M CB -0.074 32.481 32.600 -0.074 0.000 1.374 557 M HN 0.281 nan 8.290 nan 0.000 0.411 558 A N -0.393 122.330 122.820 -0.161 0.000 1.972 558 A HA -0.145 4.171 4.320 -0.006 0.000 0.219 558 A C 2.112 179.648 177.584 -0.080 0.000 1.169 558 A CA 2.115 54.028 52.037 -0.207 0.000 0.635 558 A CB -0.986 17.614 19.000 -0.666 0.000 0.810 558 A HN 0.707 nan 8.150 nan 0.000 0.446 559 T N -4.112 110.368 114.554 -0.123 0.000 3.018 559 T HA 0.162 4.508 4.350 -0.006 0.000 0.246 559 T C 1.450 176.122 174.700 -0.047 0.000 1.026 559 T CA 0.701 62.734 62.100 -0.113 0.000 1.081 559 T CB -0.095 68.551 68.868 -0.371 0.000 0.970 559 T HN 0.464 nan 8.240 nan 0.000 0.475 560 E N 1.272 121.452 120.200 -0.033 0.000 2.268 560 E HA -0.009 4.338 4.350 -0.006 0.000 0.195 560 E C 0.532 177.152 176.600 0.034 0.000 0.995 560 E CA 0.665 57.069 56.400 0.007 0.000 0.836 560 E CB 0.090 29.789 29.700 -0.001 0.000 0.763 560 E HN 0.750 nan 8.360 nan 0.000 0.491 561 Q N -2.145 117.681 119.800 0.044 0.000 2.495 561 Q HA 0.524 4.860 4.340 -0.006 0.000 0.287 561 Q C 0.114 176.163 176.000 0.082 0.000 1.078 561 Q CA -0.776 55.070 55.803 0.072 0.000 0.793 561 Q CB 1.309 30.103 28.738 0.092 0.000 1.459 561 Q HN -0.058 nan 8.270 nan 0.000 0.422 562 G N 0.058 108.900 108.800 0.071 0.000 3.969 562 G HA2 0.115 4.071 3.960 -0.006 0.000 0.291 562 G HA3 0.115 4.071 3.960 -0.006 0.000 0.291 562 G C -0.498 174.362 174.900 -0.067 0.000 1.016 562 G CA -0.583 44.541 45.100 0.039 0.000 0.819 562 G HN 0.454 nan 8.290 nan 0.000 0.493 563 R N 1.083 121.545 120.500 -0.065 0.000 2.446 563 R HA 0.180 4.516 4.340 -0.006 0.000 0.325 563 R C 1.632 177.758 176.300 -0.289 0.000 0.997 563 R CA -0.236 55.725 56.100 -0.230 0.000 1.010 563 R CB 0.133 30.287 30.300 -0.243 0.000 0.946 563 R HN 0.189 nan 8.270 nan 0.000 0.422 564 M N 3.474 122.853 119.600 -0.369 0.000 2.106 564 M HA -0.301 4.176 4.480 -0.006 0.000 0.259 564 M C 2.049 178.201 176.300 -0.246 0.000 1.068 564 M CA 1.985 57.118 55.300 -0.279 0.000 1.100 564 M CB -0.342 32.044 32.600 -0.357 0.000 1.351 564 M HN 0.621 nan 8.290 nan 0.000 0.404 565 K N 0.156 120.323 120.400 -0.388 0.000 2.144 565 K HA -0.221 4.095 4.320 -0.006 0.000 0.209 565 K C 1.371 177.587 176.600 -0.641 0.000 1.047 565 K CA 1.892 57.860 56.287 -0.532 0.000 0.927 565 K CB -0.006 32.002 32.500 -0.820 0.000 0.716 565 K HN 0.181 nan 8.250 nan 0.000 0.454 566 F N -0.510 119.160 119.950 -0.467 0.000 2.419 566 F HA 0.102 4.625 4.527 -0.006 0.000 0.283 566 F C 2.504 178.257 175.800 -0.077 0.000 1.044 566 F CA 0.614 58.292 58.000 -0.537 0.000 1.376 566 F CB -0.974 37.785 39.000 -0.402 0.000 1.131 566 F HN -0.098 nan 8.300 nan 0.000 0.585 567 T N 0.907 115.544 114.554 0.140 0.000 2.684 567 T HA -0.173 4.173 4.350 -0.006 0.000 0.267 567 T C 2.144 176.992 174.700 0.247 0.000 1.036 567 T CA 1.581 63.791 62.100 0.184 0.000 1.148 567 T CB -0.232 68.740 68.868 0.172 0.000 0.863 567 T HN 0.124 nan 8.240 nan 0.000 0.436 568 R N 0.738 121.323 120.500 0.142 0.000 2.070 568 R HA -0.070 4.267 4.340 -0.006 0.000 0.232 568 R C -0.485 175.911 176.300 0.161 0.000 1.138 568 R CA 1.588 57.764 56.100 0.128 0.000 0.936 568 R CB -1.414 28.908 30.300 0.036 0.000 0.839 568 R HN 0.361 nan 8.270 nan 0.000 0.429 569 P HA -0.065 nan 4.420 nan 0.000 0.223 569 P C 1.081 178.478 177.300 0.161 0.000 1.151 569 P CA 1.023 64.234 63.100 0.185 0.000 0.787 569 P CB 0.025 31.905 31.700 0.302 0.000 0.788 570 L N -2.435 118.908 121.223 0.200 0.000 2.027 570 L HA -0.133 4.203 4.340 -0.006 0.000 0.206 570 L C 2.287 179.144 176.870 -0.023 0.000 1.074 570 L CA 1.426 56.294 54.840 0.046 0.000 0.745 570 L CB -0.942 41.119 42.059 0.004 0.000 0.898 570 L HN -0.100 nan 8.230 nan 0.000 0.433 571 F N 0.622 120.588 119.950 0.028 0.000 2.126 571 F HA -0.227 4.296 4.527 -0.006 0.000 0.299 571 F C 2.592 178.385 175.800 -0.011 0.000 1.096 571 F CA 1.451 59.447 58.000 -0.006 0.000 1.255 571 F CB -0.399 38.580 39.000 -0.036 0.000 0.997 571 F HN -0.071 nan 8.300 nan 0.000 0.479 572 K N -0.032 120.473 120.400 0.175 0.000 2.032 572 K HA -0.212 4.104 4.320 -0.006 0.000 0.209 572 K C 1.721 178.365 176.600 0.073 0.000 1.048 572 K CA 1.919 58.261 56.287 0.093 0.000 0.927 572 K CB -0.525 32.007 32.500 0.052 0.000 0.712 572 K HN 0.197 nan 8.250 nan 0.000 0.441 573 D N 0.997 121.424 120.400 0.045 0.000 2.097 573 D HA -0.124 4.512 4.640 -0.006 0.000 0.195 573 D C 2.010 178.354 176.300 0.073 0.000 0.989 573 D CA 0.945 54.954 54.000 0.016 0.000 0.827 573 D CB -0.293 40.477 40.800 -0.051 0.000 0.966 573 D HN 0.085 nan 8.370 nan 0.000 0.456 574 L N 0.483 121.747 121.223 0.068 0.000 2.083 574 L HA -0.161 4.175 4.340 -0.006 0.000 0.209 574 L C 2.442 179.397 176.870 0.142 0.000 1.083 574 L CA 1.206 56.106 54.840 0.100 0.000 0.752 574 L CB -0.388 41.674 42.059 0.004 0.000 0.899 574 L HN -0.011 nan 8.230 nan 0.000 0.433 575 A N -0.224 122.683 122.820 0.145 0.000 1.930 575 A HA -0.090 4.227 4.320 -0.006 0.000 0.217 575 A C 2.430 180.190 177.584 0.293 0.000 1.175 575 A CA 1.577 53.737 52.037 0.205 0.000 0.627 575 A CB -0.565 18.531 19.000 0.160 0.000 0.815 575 A HN 0.393 nan 8.150 nan 0.000 0.443 576 A N -1.715 121.219 122.820 0.189 0.000 2.123 576 A HA 0.273 4.590 4.320 -0.006 0.000 0.214 576 A C 0.666 178.373 177.584 0.205 0.000 1.152 576 A CA 0.092 52.218 52.037 0.148 0.000 0.728 576 A CB -0.275 18.770 19.000 0.076 0.000 0.814 576 A HN 0.434 nan 8.150 nan 0.000 0.464 577 F N 2.521 122.495 119.950 0.039 0.000 2.421 577 F HA 0.292 4.815 4.527 -0.007 0.000 0.358 577 F C 0.951 176.784 175.800 0.055 0.000 1.115 577 F CA -1.786 56.228 58.000 0.024 0.000 1.160 577 F CB 0.586 39.587 39.000 0.002 0.000 1.123 577 F HN 0.352 nan 8.300 nan 0.000 0.508 578 D N 4.131 124.646 120.400 0.191 0.000 2.123 578 D HA -0.238 4.398 4.640 -0.006 0.000 0.196 578 D C 1.352 177.530 176.300 -0.204 0.000 0.992 578 D CA 1.469 55.465 54.000 -0.006 0.000 0.833 578 D CB -0.208 40.601 40.800 0.015 0.000 0.954 578 D HN 0.380 nan 8.370 nan 0.000 0.455 579 K N 0.135 120.176 120.400 -0.597 0.000 2.211 579 K HA -0.046 4.271 4.320 -0.006 0.000 0.204 579 K C 1.978 178.277 176.600 -0.501 0.000 1.047 579 K CA 1.420 57.316 56.287 -0.653 0.000 0.935 579 K CB -0.319 31.610 32.500 -0.950 0.000 0.728 579 K HN 0.489 nan 8.250 nan 0.000 0.452 580 S N -0.894 114.511 115.700 -0.492 0.000 2.559 580 S HA 0.029 4.495 4.470 -0.006 0.000 0.226 580 S C 1.599 176.167 174.600 -0.053 0.000 1.000 580 S CA -0.435 57.642 58.200 -0.206 0.000 0.948 580 S CB -0.171 62.950 63.200 -0.132 0.000 0.870 580 S HN 0.286 nan 8.310 nan 0.000 0.497 581 H N 2.450 121.471 119.070 -0.082 0.000 2.319 581 H HA -0.126 4.426 4.556 -0.007 0.000 0.299 581 H C 0.900 176.237 175.328 0.014 0.000 1.092 581 H CA 2.306 58.350 56.048 -0.006 0.000 1.302 581 H CB -0.259 29.502 29.762 -0.002 0.000 1.373 581 H HN 0.348 nan 8.280 nan 0.000 0.497 582 D N 0.408 120.808 120.400 0.000 0.000 2.084 582 D HA -0.154 4.483 4.640 -0.006 0.000 0.196 582 D C 2.368 178.638 176.300 -0.050 0.000 0.985 582 D CA 0.935 54.920 54.000 -0.025 0.000 0.826 582 D CB -0.521 40.306 40.800 0.044 0.000 0.978 582 D HN 0.489 nan 8.370 nan 0.000 0.456 583 Q N 0.254 120.035 119.800 -0.031 0.000 2.096 583 Q HA -0.170 4.166 4.340 -0.006 0.000 0.204 583 Q C 2.025 178.045 176.000 0.033 0.000 0.982 583 Q CA 1.653 57.454 55.803 -0.004 0.000 0.850 583 Q CB -0.070 28.657 28.738 -0.019 0.000 0.901 583 Q HN 0.220 nan 8.270 nan 0.000 0.422 584 A N -0.224 122.606 122.820 0.016 0.000 1.883 584 A HA -0.178 4.139 4.320 -0.006 0.000 0.217 584 A C 2.209 179.907 177.584 0.191 0.000 1.186 584 A CA 1.736 53.852 52.037 0.132 0.000 0.624 584 A CB -0.893 18.163 19.000 0.094 0.000 0.822 584 A HN 0.312 nan 8.150 nan 0.000 0.444 585 V N -0.006 119.903 119.914 -0.008 0.000 2.295 585 V HA -0.273 3.844 4.120 -0.006 0.000 0.246 585 V C 2.668 178.824 176.094 0.104 0.000 1.049 585 V CA 2.232 64.540 62.300 0.014 0.000 1.024 585 V CB -0.827 30.924 31.823 -0.120 0.000 0.648 585 V HN 0.510 nan 8.190 nan 0.000 0.447 586 R N -0.293 120.246 120.500 0.065 0.000 2.083 586 R HA -0.166 4.170 4.340 -0.006 0.000 0.237 586 R C 2.401 178.772 176.300 0.118 0.000 1.137 586 R CA 2.072 58.212 56.100 0.067 0.000 0.951 586 R CB -0.810 29.517 30.300 0.044 0.000 0.851 586 R HN 0.526 nan 8.270 nan 0.000 0.434 587 T N 0.502 115.175 114.554 0.198 0.000 2.708 587 T HA -0.206 4.140 4.350 -0.006 0.000 0.266 587 T C 1.488 176.422 174.700 0.390 0.000 1.037 587 T CA 1.552 63.842 62.100 0.316 0.000 1.146 587 T CB -0.509 68.553 68.868 0.323 0.000 0.865 587 T HN 0.329 nan 8.240 nan 0.000 0.435 588 Y N 2.142 122.549 120.300 0.178 0.000 2.081 588 Y HA -0.252 4.294 4.550 -0.005 0.000 0.280 588 Y C 2.515 178.408 175.900 -0.013 0.000 1.163 588 Y CA 1.584 59.624 58.100 -0.101 0.000 1.135 588 Y CB -0.736 37.477 38.460 -0.412 0.000 0.970 588 Y HN 0.237 nan 8.280 nan 0.000 0.498 589 Q N -0.030 119.632 119.800 -0.229 0.000 2.152 589 Q HA -0.246 4.091 4.340 -0.006 0.000 0.206 589 Q C 2.127 177.990 176.000 -0.228 0.000 0.985 589 Q CA 2.149 57.773 55.803 -0.298 0.000 0.863 589 Q CB -0.218 28.467 28.738 -0.088 0.000 0.904 589 Q HN 0.684 nan 8.270 nan 0.000 0.422 590 E N -0.604 119.531 120.200 -0.107 0.000 2.107 590 E HA -0.149 4.198 4.350 -0.006 0.000 0.191 590 E C 1.535 177.986 176.600 -0.247 0.000 0.982 590 E CA 0.877 57.188 56.400 -0.149 0.000 0.809 590 E CB 0.048 29.674 29.700 -0.122 0.000 0.756 590 E HN 0.505 nan 8.360 nan 0.000 0.459 591 H N 0.239 119.249 119.070 -0.099 0.000 2.544 591 H HA 0.073 4.625 4.556 -0.006 0.000 0.269 591 H C 1.783 177.034 175.328 -0.130 0.000 0.970 591 H CA 0.636 56.648 56.048 -0.060 0.000 1.219 591 H CB 0.225 30.012 29.762 0.041 0.000 1.421 591 H HN -0.021 nan 8.280 nan 0.000 0.555 592 K N 1.158 121.427 120.400 -0.218 0.000 2.059 592 K HA -0.223 4.094 4.320 -0.006 0.000 0.212 592 K C 2.184 178.694 176.600 -0.149 0.000 1.050 592 K CA 1.531 57.613 56.287 -0.340 0.000 0.927 592 K CB -0.204 31.885 32.500 -0.685 0.000 0.714 592 K HN 0.295 nan 8.250 nan 0.000 0.447 593 A N 0.510 123.255 122.820 -0.126 0.000 2.015 593 A HA -0.095 4.221 4.320 -0.006 0.000 0.219 593 A C 1.870 179.435 177.584 -0.031 0.000 1.163 593 A CA 1.819 53.812 52.037 -0.074 0.000 0.646 593 A CB -0.348 18.607 19.000 -0.075 0.000 0.806 593 A HN 0.548 nan 8.150 nan 0.000 0.448 594 S N -1.675 114.018 115.700 -0.010 0.000 2.572 594 S HA 0.470 4.936 4.470 -0.006 0.000 0.228 594 S C 0.510 175.157 174.600 0.077 0.000 0.963 594 S CA -0.416 57.806 58.200 0.037 0.000 0.939 594 S CB -0.326 62.899 63.200 0.040 0.000 0.804 594 S HN 0.425 nan 8.310 nan 0.000 0.480 595 M N 1.833 121.473 119.600 0.067 0.000 2.267 595 M HA 0.283 4.759 4.480 -0.006 0.000 0.303 595 M C 0.682 177.033 176.300 0.085 0.000 1.164 595 M CA -0.599 54.763 55.300 0.103 0.000 1.060 595 M CB 0.398 33.060 32.600 0.102 0.000 1.455 595 M HN 0.274 nan 8.290 nan 0.000 0.483 596 H N 3.227 122.315 119.070 0.029 0.000 2.964 596 H HA 0.033 4.585 4.556 -0.007 0.000 0.328 596 H C -1.832 173.473 175.328 -0.039 0.000 1.030 596 H CA -0.706 55.332 56.048 -0.017 0.000 1.445 596 H CB 0.881 30.633 29.762 -0.017 0.000 1.449 596 H HN 0.346 nan 8.280 nan 0.000 0.581 597 P HA -0.175 nan 4.420 nan 0.000 0.216 597 P C 1.643 178.915 177.300 -0.046 0.000 1.150 597 P CA 0.854 63.846 63.100 -0.180 0.000 0.837 597 P CB 0.343 31.887 31.700 -0.260 0.000 0.786 598 V N 0.422 120.362 119.914 0.043 0.000 2.270 598 V HA -0.193 3.923 4.120 -0.006 0.000 0.245 598 V C 2.660 178.781 176.094 0.046 0.000 1.043 598 V CA 2.651 64.988 62.300 0.061 0.000 1.014 598 V CB -2.033 29.807 31.823 0.028 0.000 0.645 598 V HN 0.162 nan 8.190 nan 0.000 0.447 599 T N 0.833 115.434 114.554 0.078 0.000 2.665 599 T HA -0.251 4.095 4.350 -0.006 0.000 0.268 599 T C 2.088 176.815 174.700 0.045 0.000 1.035 599 T CA 1.854 63.956 62.100 0.003 0.000 1.151 599 T CB -0.578 68.287 68.868 -0.006 0.000 0.862 599 T HN 0.572 nan 8.240 nan 0.000 0.438 600 A N 2.141 125.017 122.820 0.093 0.000 1.883 600 A HA -0.123 4.193 4.320 -0.006 0.000 0.217 600 A C 2.323 179.995 177.584 0.148 0.000 1.186 600 A CA 1.938 54.070 52.037 0.159 0.000 0.624 600 A CB -0.790 18.263 19.000 0.089 0.000 0.822 600 A HN 0.409 nan 8.150 nan 0.000 0.444 601 M N -0.310 119.334 119.600 0.072 0.000 2.080 601 M HA -0.133 4.343 4.480 -0.006 0.000 0.260 601 M C 2.031 178.334 176.300 0.005 0.000 1.068 601 M CA 1.896 57.225 55.300 0.049 0.000 1.109 601 M CB -0.776 31.848 32.600 0.040 0.000 1.342 601 M HN 0.435 nan 8.290 nan 0.000 0.405 602 L N -0.856 120.357 121.223 -0.017 0.000 2.109 602 L HA -0.145 4.192 4.340 -0.006 0.000 0.207 602 L C 2.409 179.214 176.870 -0.107 0.000 1.086 602 L CA 0.495 55.310 54.840 -0.041 0.000 0.760 602 L CB -0.667 41.374 42.059 -0.030 0.000 0.910 602 L HN 0.083 nan 8.230 nan 0.000 0.437 603 V N 0.260 120.072 119.914 -0.171 0.000 2.358 603 V HA -0.190 3.927 4.120 -0.006 0.000 0.246 603 V C 2.638 178.360 176.094 -0.620 0.000 1.047 603 V CA 1.929 64.008 62.300 -0.368 0.000 1.035 603 V CB -1.247 30.302 31.823 -0.456 0.000 0.658 603 V HN 0.561 nan 8.190 nan 0.000 0.452 604 G N -0.115 108.333 108.800 -0.586 0.000 2.491 604 G HA2 -0.300 3.657 3.960 -0.006 0.000 0.218 604 G HA3 -0.300 3.657 3.960 -0.006 0.000 0.218 604 G C 1.677 176.445 174.900 -0.219 0.000 1.180 604 G CA 1.166 46.000 45.100 -0.443 0.000 0.774 604 G HN 0.464 nan 8.290 nan 0.000 0.562 605 K N 0.085 120.415 120.400 -0.117 0.000 2.026 605 K HA -0.070 4.246 4.320 -0.006 0.000 0.208 605 K C 2.277 178.837 176.600 -0.068 0.000 1.048 605 K CA 1.284 57.538 56.287 -0.054 0.000 0.929 605 K CB -0.191 32.304 32.500 -0.007 0.000 0.713 605 K HN 0.096 nan 8.250 nan 0.000 0.439 606 D N 0.615 120.957 120.400 -0.096 0.000 2.133 606 D HA -0.175 4.461 4.640 -0.006 0.000 0.192 606 D C 1.418 177.666 176.300 -0.086 0.000 1.001 606 D CA 1.201 55.153 54.000 -0.080 0.000 0.844 606 D CB -0.031 40.712 40.800 -0.094 0.000 0.944 606 D HN 0.009 nan 8.370 nan 0.000 0.447 607 L N 0.214 121.335 121.223 -0.170 0.000 2.591 607 L HA 0.119 4.456 4.340 -0.006 0.000 0.228 607 L C 0.569 177.402 176.870 -0.061 0.000 1.133 607 L CA 0.343 55.100 54.840 -0.137 0.000 0.880 607 L CB -0.427 41.456 42.059 -0.294 0.000 1.033 607 L HN -0.001 nan 8.230 nan 0.000 0.450 608 K N -0.243 120.126 120.400 -0.052 0.000 3.156 608 K HA -0.166 4.150 4.320 -0.006 0.000 0.266 608 K C -0.089 176.515 176.600 0.006 0.000 0.966 608 K CA 0.756 57.039 56.287 -0.008 0.000 0.719 608 K CB -1.718 30.794 32.500 0.021 0.000 1.333 608 K HN 0.316 nan 8.250 nan 0.000 0.468 609 V N 0.000 119.905 119.914 -0.014 0.000 2.409 609 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 609 V CA 0.000 62.326 62.300 0.043 0.000 1.235 609 V CB 0.000 31.874 31.823 0.085 0.000 1.184 609 V HN 0.000 nan 8.190 nan 0.000 0.556