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 1u2v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAGRLPACVV DCGTGYTKLG YAGNTEPQFI IPSCIAIKEX XXXXXXXXXX DATA SEQUENCE VMKGVDDLDF FIGDEAIEKP TYATKWPIRH GIVEDWDLME RFMEQVIFKY DATA SEQUENCE LRAEPEDHYF LLTEPPLNTP ENREYTAEIM FESFNVPGLY IAVQAVLALA DATA SEQUENCE ASWTSRQVGE RTLTGTVIDS GDGVTHVIPV AEGYVIGSCI KHIPIAGRDI DATA SEQUENCE TYFIQQLLRD REVGIPPEQS LETAKAVKER YSYVCPDLVK EFNKYDTDGS DATA SEQUENCE KWIKQYTGIN AISKKEFSID VGYERFLGPE IFFHPEFANP DFTQPISEVV DATA SEQUENCE DEVIQNCPID VRRPLYKNIV LSGGSTMFRD FGRRLQRDLK RTVDARLKLS DATA SEQUENCE EELXXXXXKP KPIDVQVITH HMQRYAVWFG GSMLASTPEF YQVCHTKKDY DATA SEQUENCE EEIGPSICRH NPVFGVMS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.013 176.300 -0.479 0.000 1.140 1 M CA 0.000 55.173 55.300 -0.212 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 A N 2.159 124.285 122.820 -1.157 0.000 1.702 2 A HA 0.221 4.541 4.320 -0.001 0.000 0.229 2 A C 0.500 177.761 177.584 -0.537 0.000 1.240 2 A CA 1.351 52.670 52.037 -1.197 0.000 0.725 2 A CB -1.896 16.628 19.000 -0.794 0.000 1.188 2 A HN 1.206 nan 8.150 nan 0.000 0.251 3 G N 1.210 109.765 108.800 -0.409 0.000 3.262 3 G HA2 0.584 4.544 3.960 -0.001 0.000 0.229 3 G HA3 0.584 4.544 3.960 -0.001 0.000 0.229 3 G C 0.581 175.395 174.900 -0.143 0.000 1.280 3 G CA -0.048 44.926 45.100 -0.210 0.000 0.951 3 G HN 1.093 nan 8.290 nan 0.000 0.589 4 R N -0.952 119.491 120.500 -0.095 0.000 2.189 4 R HA 0.180 4.520 4.340 -0.001 0.000 0.218 4 R C 0.703 176.974 176.300 -0.049 0.000 1.074 4 R CA 0.628 56.689 56.100 -0.065 0.000 0.991 4 R CB -0.631 29.639 30.300 -0.051 0.000 0.883 4 R HN 0.203 nan 8.270 nan 0.000 0.457 5 L N 3.206 124.395 121.223 -0.057 0.000 2.289 5 L HA 0.453 4.792 4.340 -0.001 0.000 0.285 5 L C -1.971 174.953 176.870 0.090 0.000 1.049 5 L CA -2.557 52.274 54.840 -0.016 0.000 0.804 5 L CB 1.147 43.098 42.059 -0.180 0.000 1.195 5 L HN 0.060 nan 8.230 nan 0.000 0.428 6 P HA 0.204 nan 4.420 nan 0.000 0.274 6 P C -0.625 176.915 177.300 0.400 0.000 1.231 6 P CA -0.466 62.781 63.100 0.245 0.000 0.790 6 P CB 1.240 33.056 31.700 0.194 0.000 0.951 7 A N 2.014 124.994 122.820 0.266 0.000 2.406 7 A HA 0.233 4.552 4.320 -0.001 0.000 0.243 7 A C 0.309 177.842 177.584 -0.086 0.000 1.082 7 A CA -0.272 51.859 52.037 0.156 0.000 0.786 7 A CB -0.306 18.713 19.000 0.032 0.000 1.029 7 A HN 0.672 nan 8.150 nan 0.000 0.495 8 C N 0.792 119.838 119.300 -0.424 0.000 2.401 8 C HA 0.557 5.017 4.460 -0.001 0.000 0.365 8 C C 0.192 174.911 174.990 -0.453 0.000 1.250 8 C CA -0.373 58.204 59.018 -0.735 0.000 2.131 8 C CB 0.234 27.129 27.740 -1.408 0.000 2.445 8 C HN 0.555 nan 8.230 nan 0.000 0.550 9 V N 4.238 123.997 119.914 -0.259 0.000 2.407 9 V HA 0.467 4.586 4.120 -0.001 0.000 0.291 9 V C -0.467 175.727 176.094 0.166 0.000 1.018 9 V CA -0.296 61.925 62.300 -0.132 0.000 0.842 9 V CB 1.559 33.115 31.823 -0.445 0.000 0.996 9 V HN 0.691 nan 8.190 nan 0.000 0.426 10 V N 3.625 123.636 119.914 0.161 0.000 2.407 10 V HA 0.452 4.572 4.120 -0.001 0.000 0.291 10 V C -0.792 175.431 176.094 0.216 0.000 1.018 10 V CA -0.479 61.957 62.300 0.227 0.000 0.842 10 V CB 1.924 33.869 31.823 0.204 0.000 0.996 10 V HN 0.920 nan 8.190 nan 0.000 0.426 11 D N 3.807 124.374 120.400 0.278 0.000 2.460 11 D HA 0.328 4.967 4.640 -0.001 0.000 0.232 11 D C -0.496 175.896 176.300 0.153 0.000 1.079 11 D CA -0.155 53.975 54.000 0.217 0.000 0.864 11 D CB 0.951 41.933 40.800 0.304 0.000 1.048 11 D HN 0.516 nan 8.370 nan 0.000 0.523 12 C N 4.249 123.605 119.300 0.092 0.000 2.289 12 C HA 0.770 5.230 4.460 -0.001 0.000 0.340 12 C C 1.154 176.152 174.990 0.014 0.000 1.152 12 C CA -0.554 58.478 59.018 0.025 0.000 1.650 12 C CB -0.452 27.252 27.740 -0.060 0.000 2.203 12 C HN 0.660 nan 8.230 nan 0.000 0.511 13 G N 2.595 111.425 108.800 0.050 0.000 2.531 13 G HA2 0.418 4.377 3.960 -0.001 0.000 0.313 13 G HA3 0.418 4.377 3.960 -0.001 0.000 0.313 13 G C 0.845 175.762 174.900 0.028 0.000 1.238 13 G CA -0.116 45.022 45.100 0.063 0.000 0.994 13 G HN 0.545 nan 8.290 nan 0.000 0.493 14 T N -0.125 114.452 114.554 0.038 0.000 2.821 14 T HA -0.021 4.329 4.350 -0.001 0.000 0.267 14 T C 2.206 176.934 174.700 0.047 0.000 1.046 14 T CA 1.799 63.905 62.100 0.010 0.000 1.139 14 T CB -0.140 68.722 68.868 -0.009 0.000 0.871 14 T HN 0.585 nan 8.240 nan 0.000 0.454 15 G N -1.234 107.617 108.800 0.084 0.000 2.645 15 G HA2 0.288 4.248 3.960 -0.001 0.000 0.207 15 G HA3 0.288 4.248 3.960 -0.001 0.000 0.207 15 G C -0.137 174.718 174.900 -0.074 0.000 1.145 15 G CA -0.157 44.975 45.100 0.054 0.000 0.831 15 G HN 0.393 nan 8.290 nan 0.000 0.563 16 Y N -0.080 120.300 120.300 0.134 0.000 2.536 16 Y HA 0.615 5.165 4.550 -0.001 0.000 0.347 16 Y C -0.322 175.623 175.900 0.075 0.000 1.000 16 Y CA -0.730 57.439 58.100 0.114 0.000 1.051 16 Y CB 2.417 40.942 38.460 0.108 0.000 1.259 16 Y HN -0.181 nan 8.280 nan 0.000 0.468 17 T N 3.023 117.704 114.554 0.212 0.000 2.792 17 T HA 0.432 4.782 4.350 -0.001 0.000 0.280 17 T C -0.857 173.881 174.700 0.064 0.000 0.990 17 T CA -0.945 61.242 62.100 0.145 0.000 0.960 17 T CB 0.529 69.524 68.868 0.212 0.000 0.939 17 T HN 0.231 nan 8.240 nan 0.000 0.439 18 K N 3.516 123.926 120.400 0.017 0.000 2.213 18 K HA 0.698 5.018 4.320 -0.001 0.000 0.270 18 K C -0.494 176.029 176.600 -0.128 0.000 1.002 18 K CA -0.561 55.599 56.287 -0.212 0.000 0.868 18 K CB 0.715 33.030 32.500 -0.308 0.000 1.093 18 K HN 0.539 nan 8.250 nan 0.000 0.454 19 L N -0.898 120.187 121.223 -0.229 0.000 2.393 19 L HA 1.010 5.349 4.340 -0.001 0.000 0.260 19 L C 0.052 176.901 176.870 -0.035 0.000 1.002 19 L CA -0.885 53.961 54.840 0.009 0.000 0.818 19 L CB 2.381 44.463 42.059 0.037 0.000 1.369 19 L HN 0.616 nan 8.230 nan 0.000 0.412 20 G N -0.299 108.606 108.800 0.174 0.000 2.323 20 G HA2 0.341 4.300 3.960 -0.001 0.000 0.291 20 G HA3 0.341 4.300 3.960 -0.001 0.000 0.291 20 G C -2.397 172.553 174.900 0.084 0.000 1.278 20 G CA -0.714 44.492 45.100 0.176 0.000 0.860 20 G HN 0.526 nan 8.290 nan 0.000 0.504 21 Y N 0.699 121.140 120.300 0.235 0.000 2.420 21 Y HA 0.662 5.212 4.550 -0.001 0.000 0.334 21 Y C 1.016 176.954 175.900 0.063 0.000 1.094 21 Y CA 0.134 58.285 58.100 0.086 0.000 1.126 21 Y CB 1.912 40.393 38.460 0.036 0.000 1.217 21 Y HN 0.830 nan 8.280 nan 0.000 0.462 22 A N 1.326 124.174 122.820 0.047 0.000 2.531 22 A HA 0.410 4.730 4.320 -0.001 0.000 0.236 22 A C 1.341 178.906 177.584 -0.033 0.000 1.062 22 A CA 1.055 53.012 52.037 -0.134 0.000 0.760 22 A CB -0.910 17.958 19.000 -0.220 0.000 0.995 22 A HN 1.481 nan 8.150 nan 0.000 0.501 23 G N 1.910 110.650 108.800 -0.099 0.000 2.313 23 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.215 23 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.215 23 G C 0.316 175.242 174.900 0.044 0.000 1.023 23 G CA 0.094 45.176 45.100 -0.029 0.000 0.626 23 G HN 0.829 nan 8.290 nan 0.000 0.503 24 N N 0.902 119.686 118.700 0.141 0.000 2.482 24 N HA 0.365 5.105 4.740 -0.001 0.000 0.260 24 N C 1.164 176.876 175.510 0.337 0.000 1.236 24 N CA 0.902 54.093 53.050 0.236 0.000 0.938 24 N CB 1.052 39.722 38.487 0.307 0.000 1.128 24 N HN 0.224 nan 8.380 nan 0.000 0.448 25 T N 0.159 114.910 114.554 0.329 0.000 3.009 25 T HA 0.038 4.388 4.350 -0.001 0.000 0.258 25 T C 0.340 175.359 174.700 0.531 0.000 1.063 25 T CA 0.870 63.250 62.100 0.467 0.000 1.139 25 T CB 0.250 69.314 68.868 0.327 0.000 0.890 25 T HN 0.398 nan 8.240 nan 0.000 0.471 26 E N 1.008 121.384 120.200 0.293 0.000 2.263 26 E HA 0.422 4.772 4.350 -0.001 0.000 0.264 26 E C -2.799 173.564 176.600 -0.396 0.000 0.923 26 E CA -2.823 53.614 56.400 0.062 0.000 0.802 26 E CB 1.224 30.919 29.700 -0.008 0.000 1.228 26 E HN 0.005 nan 8.360 nan 0.000 0.417 27 P HA 0.119 nan 4.420 nan 0.000 0.272 27 P C 0.254 177.143 177.300 -0.684 0.000 1.223 27 P CA -0.012 62.206 63.100 -1.469 0.000 0.784 27 P CB 0.685 31.522 31.700 -1.439 0.000 0.923 28 Q N 0.309 119.812 119.800 -0.495 0.000 2.331 28 Q HA 0.199 4.539 4.340 -0.001 0.000 0.203 28 Q C -0.309 175.229 176.000 -0.770 0.000 0.944 28 Q CA 1.226 56.745 55.803 -0.473 0.000 0.892 28 Q CB -0.129 28.437 28.738 -0.287 0.000 0.983 28 Q HN 0.449 nan 8.270 nan 0.000 0.482 29 F N -0.940 118.845 119.950 -0.275 0.000 2.591 29 F HA 0.507 5.034 4.527 -0.001 0.000 0.309 29 F C -0.710 174.892 175.800 -0.331 0.000 1.098 29 F CA -0.957 56.898 58.000 -0.240 0.000 0.937 29 F CB 1.766 40.640 39.000 -0.209 0.000 1.250 29 F HN -0.308 nan 8.300 nan 0.000 0.447 30 I N 5.201 125.725 120.570 -0.077 0.000 2.542 30 I HA 0.433 4.602 4.170 -0.001 0.000 0.278 30 I C -0.956 175.207 176.117 0.077 0.000 1.069 30 I CA -0.372 60.849 61.300 -0.132 0.000 1.100 30 I CB 1.088 38.905 38.000 -0.305 0.000 1.204 30 I HN 0.457 nan 8.210 nan 0.000 0.470 31 I N 3.115 123.752 120.570 0.112 0.000 2.740 31 I HA 0.729 4.898 4.170 -0.001 0.000 0.303 31 I C -2.804 173.392 176.117 0.131 0.000 1.044 31 I CA -2.897 58.474 61.300 0.117 0.000 1.064 31 I CB 2.066 39.985 38.000 -0.134 0.000 1.249 31 I HN 0.100 nan 8.210 nan 0.000 0.433 32 P HA 0.062 nan 4.420 nan 0.000 0.264 32 P C -0.452 176.787 177.300 -0.102 0.000 1.193 32 P CA 0.118 63.038 63.100 -0.300 0.000 0.763 32 P CB 0.591 32.171 31.700 -0.199 0.000 0.810 33 S N 2.086 117.741 115.700 -0.074 0.000 4.085 33 S HA 0.164 4.634 4.470 -0.001 0.000 0.189 33 S C 0.484 174.883 174.600 -0.335 0.000 1.392 33 S CA -0.337 57.788 58.200 -0.125 0.000 0.972 33 S CB -1.322 61.798 63.200 -0.134 0.000 1.482 33 S HN 0.548 nan 8.310 nan 0.000 0.446 34 C N 0.231 119.312 119.300 -0.366 0.000 2.802 34 C HA 0.869 5.329 4.460 -0.001 0.000 0.307 34 C C -0.488 174.373 174.990 -0.215 0.000 1.222 34 C CA -1.385 57.183 59.018 -0.750 0.000 1.580 34 C CB 0.496 27.218 27.740 -1.697 0.000 2.119 34 C HN 0.599 nan 8.230 nan 0.000 0.479 35 I N 1.927 122.358 120.570 -0.232 0.000 2.533 35 I HA 0.689 4.859 4.170 -0.001 0.000 0.290 35 I C -0.241 175.847 176.117 -0.048 0.000 1.056 35 I CA -0.489 60.794 61.300 -0.028 0.000 1.057 35 I CB 1.783 39.786 38.000 0.005 0.000 1.240 35 I HN 1.144 nan 8.210 nan 0.000 0.423 36 A N 8.523 131.385 122.820 0.070 0.000 2.276 36 A HA 0.752 5.071 4.320 -0.001 0.000 0.316 36 A C -0.457 177.308 177.584 0.300 0.000 1.229 36 A CA -0.580 51.539 52.037 0.136 0.000 0.851 36 A CB 0.505 19.571 19.000 0.110 0.000 1.165 36 A HN 0.772 nan 8.150 nan 0.000 0.513 37 I N -1.014 119.739 120.570 0.306 0.000 3.436 37 I HA 0.683 4.853 4.170 -0.001 0.000 0.300 37 I C -0.621 175.689 176.117 0.321 0.000 1.131 37 I CA -1.305 60.215 61.300 0.367 0.000 1.001 37 I CB 1.718 39.822 38.000 0.173 0.000 1.305 37 I HN 0.230 nan 8.210 nan 0.000 0.494 38 K N 1.813 122.314 120.400 0.168 0.000 2.156 38 K HA 0.513 4.832 4.320 -0.001 0.000 0.271 38 K C -0.859 175.744 176.600 0.006 0.000 0.995 38 K CA -0.218 56.051 56.287 -0.030 0.000 0.890 38 K CB 1.613 34.057 32.500 -0.093 0.000 1.073 38 K HN 0.895 nan 8.250 nan 0.000 0.454 52 M N 4.685 124.290 119.600 0.009 0.000 2.185 52 M HA 0.534 5.014 4.480 -0.001 0.000 0.357 52 M C -0.092 176.214 176.300 0.009 0.000 1.260 52 M CA 0.047 55.355 55.300 0.013 0.000 1.124 52 M CB 1.289 33.900 32.600 0.019 0.000 1.600 52 M HN 0.726 nan 8.290 nan 0.000 0.467 53 K N 1.241 121.647 120.400 0.009 0.000 2.477 53 K HA 0.855 5.175 4.320 -0.001 0.000 0.255 53 K C 0.229 176.833 176.600 0.007 0.000 0.952 53 K CA -0.561 55.729 56.287 0.006 0.000 0.826 53 K CB 1.854 34.356 32.500 0.003 0.000 1.331 53 K HN 0.729 nan 8.250 nan 0.000 0.437 54 G N 0.733 109.535 108.800 0.003 0.000 2.543 54 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.286 54 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.286 54 G C 0.319 175.221 174.900 0.003 0.000 1.153 54 G CA 0.530 45.630 45.100 0.001 0.000 0.968 54 G HN 1.389 nan 8.290 nan 0.000 0.544 55 V N -1.982 117.935 119.914 0.005 0.000 2.915 55 V HA 0.478 4.597 4.120 -0.001 0.000 0.364 55 V C 1.043 177.152 176.094 0.025 0.000 1.354 55 V CA 0.908 63.213 62.300 0.008 0.000 1.213 55 V CB 0.625 32.442 31.823 -0.010 0.000 1.268 55 V HN 0.467 nan 8.190 nan 0.000 0.557 56 D N 2.355 122.775 120.400 0.033 0.000 2.219 56 D HA -0.183 4.457 4.640 -0.001 0.000 0.205 56 D C 1.784 178.139 176.300 0.091 0.000 0.970 56 D CA 1.840 55.871 54.000 0.052 0.000 0.851 56 D CB -0.024 40.800 40.800 0.040 0.000 0.943 56 D HN 0.810 nan 8.370 nan 0.000 0.488 57 D N 0.716 121.168 120.400 0.086 0.000 2.309 57 D HA -0.147 4.493 4.640 -0.001 0.000 0.212 57 D C 1.866 178.317 176.300 0.251 0.000 0.968 57 D CA 0.415 54.490 54.000 0.126 0.000 0.882 57 D CB -0.235 40.612 40.800 0.079 0.000 0.918 57 D HN 0.294 nan 8.370 nan 0.000 0.503 58 L N 0.043 121.366 121.223 0.167 0.000 2.585 58 L HA 0.100 4.440 4.340 -0.001 0.000 0.226 58 L C 0.725 177.525 176.870 -0.117 0.000 1.113 58 L CA -0.129 54.762 54.840 0.085 0.000 0.876 58 L CB 0.158 42.188 42.059 -0.048 0.000 1.072 58 L HN -0.186 nan 8.230 nan 0.000 0.468 59 D N 1.511 121.944 120.400 0.054 0.000 2.551 59 D HA 0.189 4.829 4.640 -0.001 0.000 0.223 59 D C -0.582 175.837 176.300 0.198 0.000 1.144 59 D CA -0.035 53.994 54.000 0.048 0.000 1.025 59 D CB -0.275 40.627 40.800 0.169 0.000 1.085 59 D HN 0.088 nan 8.370 nan 0.000 0.506 60 F N -0.006 119.827 119.950 -0.195 0.000 2.686 60 F HA 0.697 5.223 4.527 -0.000 0.000 0.311 60 F C -1.734 173.710 175.800 -0.593 0.000 1.128 60 F CA -1.479 56.415 58.000 -0.177 0.000 0.946 60 F CB 0.873 39.843 39.000 -0.050 0.000 1.336 60 F HN -0.173 nan 8.300 nan 0.000 0.457 61 F N 1.725 121.709 119.950 0.056 0.000 2.620 61 F HA 0.803 5.330 4.527 -0.001 0.000 0.320 61 F C -0.204 175.642 175.800 0.078 0.000 1.069 61 F CA -1.114 56.849 58.000 -0.062 0.000 0.953 61 F CB 2.344 41.199 39.000 -0.241 0.000 1.322 61 F HN 0.735 nan 8.300 nan 0.000 0.479 62 I N -0.974 119.701 120.570 0.175 0.000 3.074 62 I HA 0.979 5.149 4.170 -0.001 0.000 0.310 62 I C 0.198 176.287 176.117 -0.047 0.000 1.153 62 I CA -0.673 60.632 61.300 0.009 0.000 0.993 62 I CB 1.802 39.636 38.000 -0.277 0.000 1.237 62 I HN 0.865 nan 8.210 nan 0.000 0.443 63 G N 3.016 111.761 108.800 -0.092 0.000 2.547 63 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.271 63 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.271 63 G C 0.293 175.165 174.900 -0.045 0.000 1.209 63 G CA 0.629 45.673 45.100 -0.093 0.000 0.959 63 G HN 0.842 nan 8.290 nan 0.000 0.563 64 D N 0.710 121.111 120.400 0.002 0.000 2.123 64 D HA -0.067 4.573 4.640 -0.001 0.000 0.196 64 D C 2.238 178.543 176.300 0.008 0.000 0.992 64 D CA 1.646 55.664 54.000 0.030 0.000 0.833 64 D CB -0.218 40.620 40.800 0.063 0.000 0.954 64 D HN 0.699 nan 8.370 nan 0.000 0.455 65 E N 0.264 120.476 120.200 0.019 0.000 2.331 65 E HA -0.098 4.251 4.350 -0.001 0.000 0.199 65 E C 1.572 178.118 176.600 -0.090 0.000 1.008 65 E CA 0.697 57.077 56.400 -0.033 0.000 0.843 65 E CB 0.068 29.808 29.700 0.067 0.000 0.761 65 E HN 0.189 nan 8.360 nan 0.000 0.507 66 A N -0.092 122.713 122.820 -0.025 0.000 2.348 66 A HA 0.164 4.484 4.320 -0.001 0.000 0.224 66 A C 1.753 179.308 177.584 -0.048 0.000 1.227 66 A CA -0.172 51.845 52.037 -0.034 0.000 0.885 66 A CB 0.132 19.127 19.000 -0.009 0.000 0.933 66 A HN 0.100 nan 8.150 nan 0.000 0.506 67 I N -0.233 120.322 120.570 -0.025 0.000 2.400 67 I HA -0.105 4.065 4.170 -0.001 0.000 0.248 67 I C 1.411 177.555 176.117 0.045 0.000 1.109 67 I CA 1.115 62.432 61.300 0.030 0.000 1.425 67 I CB 0.092 38.137 38.000 0.075 0.000 1.094 67 I HN 0.298 nan 8.210 nan 0.000 0.425 68 E N -0.100 120.109 120.200 0.014 0.000 2.501 68 E HA 0.109 4.459 4.350 -0.001 0.000 0.201 68 E C 0.070 176.671 176.600 0.003 0.000 1.016 68 E CA -0.164 56.248 56.400 0.020 0.000 0.920 68 E CB -0.136 29.574 29.700 0.017 0.000 1.023 68 E HN -0.042 nan 8.360 nan 0.000 0.474 69 K N 2.490 122.872 120.400 -0.028 0.000 2.367 69 K HA -0.020 4.299 4.320 -0.001 0.000 0.275 69 K C -1.662 174.998 176.600 0.100 0.000 1.125 69 K CA -0.698 55.575 56.287 -0.024 0.000 1.133 69 K CB 0.180 32.612 32.500 -0.114 0.000 0.875 69 K HN 0.007 nan 8.250 nan 0.000 0.467 70 P HA -0.169 nan 4.420 nan 0.000 0.216 70 P C 1.060 178.414 177.300 0.090 0.000 1.154 70 P CA 1.436 64.580 63.100 0.074 0.000 0.865 70 P CB 0.312 32.039 31.700 0.045 0.000 0.789 71 T N -3.118 111.517 114.554 0.135 0.000 3.186 71 T HA 0.154 4.504 4.350 -0.001 0.000 0.257 71 T C -0.473 174.155 174.700 -0.120 0.000 1.029 71 T CA -0.260 61.837 62.100 -0.004 0.000 0.916 71 T CB -0.498 68.311 68.868 -0.098 0.000 1.041 71 T HN -0.160 nan 8.240 nan 0.000 0.562 72 Y N 0.643 120.966 120.300 0.038 0.000 2.499 72 Y HA 0.709 5.258 4.550 -0.001 0.000 0.347 72 Y C 0.157 176.088 175.900 0.052 0.000 0.987 72 Y CA -1.754 56.384 58.100 0.064 0.000 1.044 72 Y CB 1.621 40.144 38.460 0.105 0.000 1.245 72 Y HN 0.086 nan 8.280 nan 0.000 0.461 73 A N 1.422 124.360 122.820 0.198 0.000 2.289 73 A HA 0.579 4.899 4.320 -0.001 0.000 0.298 73 A C -0.315 177.338 177.584 0.116 0.000 1.208 73 A CA -0.556 51.558 52.037 0.129 0.000 0.845 73 A CB -0.019 19.034 19.000 0.088 0.000 1.125 73 A HN 0.704 nan 8.150 nan 0.000 0.517 74 T N 4.571 119.179 114.554 0.090 0.000 2.761 74 T HA 0.343 4.693 4.350 -0.001 0.000 0.296 74 T C -0.007 174.679 174.700 -0.024 0.000 0.934 74 T CA -0.186 61.919 62.100 0.008 0.000 1.091 74 T CB 0.234 69.129 68.868 0.045 0.000 0.896 74 T HN 0.544 nan 8.240 nan 0.000 0.515 75 K N 2.447 122.742 120.400 -0.173 0.000 2.267 75 K HA 0.383 4.703 4.320 -0.001 0.000 0.246 75 K C -1.174 175.176 176.600 -0.417 0.000 0.954 75 K CA -0.691 55.518 56.287 -0.130 0.000 0.824 75 K CB 2.012 34.471 32.500 -0.067 0.000 1.167 75 K HN 0.601 nan 8.250 nan 0.000 0.431 76 W N 2.616 123.868 121.300 -0.080 0.000 2.394 76 W HA 0.324 4.984 4.660 -0.000 0.000 0.312 76 W C -1.738 174.677 176.519 -0.173 0.000 0.981 76 W CA -1.861 55.406 57.345 -0.130 0.000 1.519 76 W CB 1.060 30.445 29.460 -0.124 0.000 1.304 76 W HN 0.503 nan 8.180 nan 0.000 0.412 77 P HA -0.110 nan 4.420 nan 0.000 0.223 77 P C 0.040 177.209 177.300 -0.219 0.000 1.144 77 P CA 1.448 64.424 63.100 -0.206 0.000 0.783 77 P CB 0.474 31.980 31.700 -0.323 0.000 0.771 78 I N 0.175 120.648 120.570 -0.162 0.000 2.406 78 I HA 0.336 4.506 4.170 -0.001 0.000 0.290 78 I C 0.198 176.233 176.117 -0.136 0.000 0.999 78 I CA -0.957 60.243 61.300 -0.167 0.000 1.124 78 I CB 1.752 39.645 38.000 -0.178 0.000 1.289 78 I HN -0.310 nan 8.210 nan 0.000 0.441 79 R N 5.322 125.714 120.500 -0.181 0.000 2.561 79 R HA 0.379 4.719 4.340 -0.001 0.000 0.297 79 R C -0.313 175.803 176.300 -0.308 0.000 0.969 79 R CA -0.932 54.952 56.100 -0.360 0.000 0.879 79 R CB 1.118 31.182 30.300 -0.394 0.000 1.178 79 R HN 0.697 nan 8.270 nan 0.000 0.445 80 H N 0.911 119.970 119.070 -0.018 0.000 2.741 80 H HA -0.217 4.339 4.556 -0.000 0.000 0.305 80 H C 1.033 176.362 175.328 0.002 0.000 1.169 80 H CA 1.192 57.241 56.048 0.002 0.000 1.144 80 H CB -1.501 28.255 29.762 -0.010 0.000 1.397 80 H HN 1.130 nan 8.280 nan 0.000 0.409 81 G N -0.610 108.208 108.800 0.030 0.000 2.189 81 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.267 81 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.267 81 G C 0.303 175.196 174.900 -0.011 0.000 0.975 81 G CA 0.485 45.591 45.100 0.010 0.000 0.644 81 G HN 0.559 nan 8.290 nan 0.000 0.537 82 I N 0.687 121.249 120.570 -0.013 0.000 2.530 82 I HA 0.405 4.574 4.170 -0.001 0.000 0.297 82 I C 0.765 176.802 176.117 -0.134 0.000 1.011 82 I CA -1.368 59.915 61.300 -0.028 0.000 1.107 82 I CB 2.156 40.186 38.000 0.050 0.000 1.285 82 I HN -0.130 nan 8.210 nan 0.000 0.436 83 V N 6.064 125.819 119.914 -0.265 0.000 2.540 83 V HA -0.007 4.113 4.120 -0.001 0.000 0.297 83 V C 0.967 176.787 176.094 -0.457 0.000 1.024 83 V CA 0.394 62.354 62.300 -0.567 0.000 1.105 83 V CB 0.299 31.342 31.823 -1.299 0.000 0.938 83 V HN 0.755 nan 8.190 nan 0.000 0.482 84 E N 1.971 121.956 120.200 -0.358 0.000 2.447 84 E HA 0.126 4.476 4.350 -0.001 0.000 0.204 84 E C 0.145 176.638 176.600 -0.178 0.000 0.977 84 E CA 0.206 56.497 56.400 -0.181 0.000 0.950 84 E CB 0.643 30.286 29.700 -0.095 0.000 0.975 84 E HN 0.732 nan 8.360 nan 0.000 0.496 85 D N -0.816 119.401 120.400 -0.304 0.000 2.358 85 D HA 0.076 4.716 4.640 -0.001 0.000 0.253 85 D C 0.041 176.191 176.300 -0.250 0.000 1.288 85 D CA -0.473 53.421 54.000 -0.177 0.000 0.950 85 D CB 0.029 40.756 40.800 -0.122 0.000 1.197 85 D HN -0.131 nan 8.370 nan 0.000 0.550 86 W N 1.941 123.194 121.300 -0.078 0.000 2.402 86 W HA -0.065 4.594 4.660 -0.001 0.000 0.286 86 W C 1.749 178.226 176.519 -0.070 0.000 1.221 86 W CA 0.285 57.584 57.345 -0.077 0.000 1.257 86 W CB 0.147 29.535 29.460 -0.120 0.000 1.120 86 W HN 0.363 nan 8.180 nan 0.000 0.551 87 D N -0.074 120.391 120.400 0.108 0.000 2.097 87 D HA -0.155 4.485 4.640 -0.001 0.000 0.195 87 D C 2.129 178.409 176.300 -0.033 0.000 0.989 87 D CA 1.268 55.288 54.000 0.033 0.000 0.827 87 D CB -0.624 40.180 40.800 0.006 0.000 0.966 87 D HN 0.007 nan 8.370 nan 0.000 0.456 88 L N 0.100 121.276 121.223 -0.078 0.000 2.093 88 L HA -0.055 4.284 4.340 -0.001 0.000 0.208 88 L C 2.209 179.004 176.870 -0.125 0.000 1.085 88 L CA 1.048 55.804 54.840 -0.140 0.000 0.755 88 L CB -0.774 41.197 42.059 -0.147 0.000 0.904 88 L HN 0.043 nan 8.230 nan 0.000 0.435 89 M N -0.337 119.179 119.600 -0.140 0.000 2.117 89 M HA -0.203 4.277 4.480 -0.001 0.000 0.262 89 M C 2.228 178.563 176.300 0.058 0.000 1.065 89 M CA 1.606 56.825 55.300 -0.135 0.000 1.114 89 M CB -0.435 31.996 32.600 -0.282 0.000 1.361 89 M HN 0.334 nan 8.290 nan 0.000 0.408 90 E N -0.593 119.666 120.200 0.097 0.000 2.077 90 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 90 E C 2.103 178.819 176.600 0.194 0.000 0.989 90 E CA 1.364 57.875 56.400 0.184 0.000 0.800 90 E CB -0.012 29.769 29.700 0.134 0.000 0.746 90 E HN 0.525 nan 8.360 nan 0.000 0.452 91 R N -0.626 119.884 120.500 0.017 0.000 2.090 91 R HA -0.093 4.247 4.340 -0.001 0.000 0.228 91 R C 2.274 178.536 176.300 -0.063 0.000 1.110 91 R CA 1.187 57.209 56.100 -0.130 0.000 0.973 91 R CB -0.388 29.515 30.300 -0.661 0.000 0.869 91 R HN 0.236 nan 8.270 nan 0.000 0.440 92 F N 1.204 121.031 119.950 -0.206 0.000 2.095 92 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 92 F C 2.211 178.029 175.800 0.030 0.000 1.104 92 F CA 1.489 59.435 58.000 -0.090 0.000 1.232 92 F CB 0.017 38.938 39.000 -0.130 0.000 0.987 92 F HN -0.080 nan 8.300 nan 0.000 0.475 93 M N 0.247 120.023 119.600 0.293 0.000 2.213 93 M HA -0.196 4.284 4.480 -0.001 0.000 0.263 93 M C 2.006 178.294 176.300 -0.020 0.000 1.062 93 M CA 1.512 56.880 55.300 0.113 0.000 1.105 93 M CB -1.197 31.465 32.600 0.103 0.000 1.385 93 M HN 0.297 nan 8.290 nan 0.000 0.417 94 E N -0.218 120.126 120.200 0.240 0.000 2.085 94 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 94 E C 2.044 178.809 176.600 0.274 0.000 0.994 94 E CA 1.235 57.862 56.400 0.379 0.000 0.801 94 E CB -0.121 29.880 29.700 0.501 0.000 0.743 94 E HN 0.626 nan 8.360 nan 0.000 0.453 95 Q N 0.037 119.948 119.800 0.185 0.000 2.187 95 Q HA -0.053 4.287 4.340 -0.001 0.000 0.199 95 Q C 2.354 178.389 176.000 0.058 0.000 0.957 95 Q CA 0.561 56.414 55.803 0.084 0.000 0.857 95 Q CB 0.264 29.044 28.738 0.070 0.000 0.929 95 Q HN 0.135 nan 8.270 nan 0.000 0.453 96 V N 1.105 120.984 119.914 -0.057 0.000 2.392 96 V HA -0.274 3.846 4.120 -0.001 0.000 0.249 96 V C 1.995 178.034 176.094 -0.091 0.000 1.059 96 V CA 1.677 63.918 62.300 -0.099 0.000 1.051 96 V CB -0.312 31.447 31.823 -0.108 0.000 0.658 96 V HN 0.334 nan 8.190 nan 0.000 0.455 97 I N -1.951 118.523 120.570 -0.160 0.000 2.385 97 I HA -0.063 4.106 4.170 -0.001 0.000 0.244 97 I C 1.994 177.888 176.117 -0.372 0.000 1.089 97 I CA 1.388 62.497 61.300 -0.318 0.000 1.410 97 I CB -0.201 37.432 38.000 -0.611 0.000 1.117 97 I HN 0.200 nan 8.210 nan 0.000 0.429 98 F N 0.650 120.559 119.950 -0.068 0.000 2.569 98 F HA 0.068 4.594 4.527 -0.001 0.000 0.295 98 F C 2.364 178.090 175.800 -0.124 0.000 1.115 98 F CA 0.704 58.670 58.000 -0.057 0.000 1.450 98 F CB -0.058 38.924 39.000 -0.029 0.000 1.107 98 F HN -0.123 nan 8.300 nan 0.000 0.563 99 K N -1.153 119.213 120.400 -0.057 0.000 2.240 99 K HA 0.014 4.334 4.320 -0.001 0.000 0.202 99 K C 1.530 177.821 176.600 -0.515 0.000 1.053 99 K CA 0.784 56.877 56.287 -0.324 0.000 0.973 99 K CB -0.077 32.117 32.500 -0.510 0.000 0.924 99 K HN 0.082 nan 8.250 nan 0.000 0.477 100 Y N 0.878 120.987 120.300 -0.317 0.000 2.190 100 Y HA 0.067 4.616 4.550 -0.000 0.000 0.290 100 Y C 2.043 177.804 175.900 -0.232 0.000 1.115 100 Y CA 0.687 58.432 58.100 -0.591 0.000 1.107 100 Y CB -0.263 37.535 38.460 -1.103 0.000 1.033 100 Y HN -0.113 nan 8.280 nan 0.000 0.502 101 L N -0.310 120.919 121.223 0.009 0.000 2.083 101 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 101 L C 0.583 177.548 176.870 0.158 0.000 1.083 101 L CA 1.198 56.102 54.840 0.107 0.000 0.752 101 L CB -0.470 41.496 42.059 -0.155 0.000 0.899 101 L HN 0.263 nan 8.230 nan 0.000 0.433 102 R N -0.721 119.794 120.500 0.024 0.000 3.332 102 R HA -0.137 4.202 4.340 -0.001 0.000 0.263 102 R C -0.216 176.111 176.300 0.045 0.000 1.053 102 R CA 0.266 56.386 56.100 0.033 0.000 0.705 102 R CB -1.925 28.420 30.300 0.075 0.000 1.166 102 R HN 0.381 nan 8.270 nan 0.000 0.427 103 A N 1.177 123.957 122.820 -0.066 0.000 2.305 103 A HA 0.424 4.744 4.320 -0.001 0.000 0.322 103 A C 0.062 177.605 177.584 -0.069 0.000 1.187 103 A CA -0.575 51.422 52.037 -0.067 0.000 0.825 103 A CB 1.222 20.019 19.000 -0.337 0.000 1.164 103 A HN 0.236 nan 8.150 nan 0.000 0.498 104 E N 4.336 124.630 120.200 0.156 0.000 2.029 104 E HA 0.185 4.535 4.350 -0.001 0.000 0.276 104 E C -1.560 175.182 176.600 0.236 0.000 1.163 104 E CA -2.194 54.302 56.400 0.160 0.000 0.909 104 E CB 0.618 30.440 29.700 0.203 0.000 1.046 104 E HN 0.370 nan 8.360 nan 0.000 0.406 105 P HA -0.206 nan 4.420 nan 0.000 0.220 105 P C 0.142 177.620 177.300 0.297 0.000 1.144 105 P CA 1.272 64.516 63.100 0.238 0.000 0.800 105 P CB 0.384 32.132 31.700 0.080 0.000 0.772 106 E N -0.640 119.706 120.200 0.242 0.000 2.435 106 E HA -0.047 4.302 4.350 -0.001 0.000 0.195 106 E C 0.735 177.449 176.600 0.189 0.000 1.029 106 E CA 0.316 56.837 56.400 0.203 0.000 0.865 106 E CB -0.075 29.727 29.700 0.170 0.000 0.833 106 E HN 0.306 nan 8.360 nan 0.000 0.510 107 D N -0.578 119.936 120.400 0.189 0.000 2.398 107 D HA 0.056 4.696 4.640 -0.001 0.000 0.210 107 D C 0.040 176.317 176.300 -0.039 0.000 1.094 107 D CA 0.327 54.359 54.000 0.054 0.000 0.839 107 D CB 0.392 41.154 40.800 -0.062 0.000 0.963 107 D HN 0.168 nan 8.370 nan 0.000 0.506 108 H N -0.055 119.166 119.070 0.252 0.000 2.529 108 H HA 0.188 4.744 4.556 -0.001 0.000 0.348 108 H C -0.514 175.019 175.328 0.343 0.000 1.079 108 H CA -0.584 55.610 56.048 0.243 0.000 1.198 108 H CB 1.249 31.020 29.762 0.014 0.000 1.521 108 H HN -0.108 nan 8.280 nan 0.000 0.514 109 Y N 1.304 121.774 120.300 0.284 0.000 2.326 109 Y HA 0.102 4.652 4.550 -0.001 0.000 0.333 109 Y C 0.013 176.037 175.900 0.206 0.000 1.240 109 Y CA 0.402 58.672 58.100 0.283 0.000 1.365 109 Y CB 0.449 39.043 38.460 0.224 0.000 1.289 109 Y HN 0.414 nan 8.280 nan 0.000 0.548 110 F N 2.582 122.665 119.950 0.222 0.000 2.532 110 F HA 0.516 5.043 4.527 -0.001 0.000 0.321 110 F C -0.736 175.218 175.800 0.258 0.000 1.089 110 F CA -0.924 57.166 58.000 0.149 0.000 0.926 110 F CB 1.571 40.572 39.000 0.003 0.000 1.168 110 F HN 0.192 nan 8.300 nan 0.000 0.459 111 L N 5.507 126.928 121.223 0.330 0.000 2.349 111 L HA 0.660 5.000 4.340 -0.001 0.000 0.278 111 L C -1.659 175.342 176.870 0.218 0.000 0.996 111 L CA -0.292 54.739 54.840 0.318 0.000 0.825 111 L CB 0.872 42.971 42.059 0.067 0.000 1.243 111 L HN 0.582 nan 8.230 nan 0.000 0.412 112 L N 3.193 124.549 121.223 0.222 0.000 2.286 112 L HA 0.714 5.054 4.340 -0.001 0.000 0.265 112 L C 0.082 177.021 176.870 0.115 0.000 1.012 112 L CA -0.716 54.218 54.840 0.155 0.000 0.818 112 L CB 2.375 44.517 42.059 0.137 0.000 1.337 112 L HN 0.619 nan 8.230 nan 0.000 0.438 113 T N -1.894 112.713 114.554 0.089 0.000 2.930 113 T HA 0.713 5.062 4.350 -0.001 0.000 0.290 113 T C -0.883 173.847 174.700 0.050 0.000 1.052 113 T CA -0.732 61.406 62.100 0.063 0.000 1.017 113 T CB 2.268 71.174 68.868 0.064 0.000 1.137 113 T HN 0.771 nan 8.240 nan 0.000 0.511 114 E N 0.220 120.440 120.200 0.034 0.000 2.366 114 E HA 0.607 4.957 4.350 -0.001 0.000 0.278 114 E C -3.325 173.285 176.600 0.018 0.000 0.923 114 E CA -2.475 53.945 56.400 0.033 0.000 0.761 114 E CB 1.840 31.565 29.700 0.043 0.000 1.231 114 E HN 0.329 nan 8.360 nan 0.000 0.443 115 P HA 0.275 nan 4.420 nan 0.000 0.274 115 P C -2.546 174.757 177.300 0.004 0.000 1.246 115 P CA -1.283 61.809 63.100 -0.012 0.000 0.795 115 P CB -0.028 31.661 31.700 -0.018 0.000 1.006 116 P HA 0.131 nan 4.420 nan 0.000 0.272 116 P C 0.091 177.417 177.300 0.042 0.000 1.240 116 P CA 0.118 63.233 63.100 0.024 0.000 0.791 116 P CB 0.218 31.929 31.700 0.018 0.000 0.978 117 L N -2.802 118.456 121.223 0.058 0.000 4.982 117 L HA -0.233 4.107 4.340 -0.001 0.000 0.402 117 L C 0.426 177.334 176.870 0.064 0.000 0.863 117 L CA 1.050 55.928 54.840 0.064 0.000 1.876 117 L CB -2.797 39.309 42.059 0.077 0.000 1.554 117 L HN 0.508 nan 8.230 nan 0.000 0.603 118 N N 0.781 119.519 118.700 0.063 0.000 2.454 118 N HA 0.266 5.005 4.740 -0.001 0.000 0.254 118 N C 0.559 176.114 175.510 0.075 0.000 1.228 118 N CA 0.926 54.023 53.050 0.078 0.000 0.900 118 N CB 0.678 39.213 38.487 0.079 0.000 1.089 118 N HN 0.371 nan 8.380 nan 0.000 0.449 119 T N 1.311 115.916 114.554 0.085 0.000 2.868 119 T HA 0.272 4.622 4.350 -0.001 0.000 0.292 119 T C -1.741 172.973 174.700 0.024 0.000 1.028 119 T CA -1.288 60.844 62.100 0.054 0.000 1.059 119 T CB 1.174 70.076 68.868 0.056 0.000 0.991 119 T HN 0.369 nan 8.240 nan 0.000 0.531 120 P HA 0.010 nan 4.420 nan 0.000 0.219 120 P C 1.278 178.504 177.300 -0.124 0.000 1.150 120 P CA 0.743 63.821 63.100 -0.037 0.000 0.814 120 P CB 0.080 31.759 31.700 -0.034 0.000 0.787 121 E N -0.363 119.727 120.200 -0.185 0.000 2.058 121 E HA -0.182 4.168 4.350 -0.001 0.000 0.194 121 E C 1.735 177.948 176.600 -0.646 0.000 0.997 121 E CA 1.352 57.480 56.400 -0.453 0.000 0.801 121 E CB -1.071 28.393 29.700 -0.393 0.000 0.746 121 E HN 0.372 nan 8.360 nan 0.000 0.450 122 N N 0.059 118.636 118.700 -0.206 0.000 2.205 122 N HA -0.154 4.586 4.740 -0.001 0.000 0.186 122 N C 1.723 177.283 175.510 0.084 0.000 1.015 122 N CA 0.682 53.793 53.050 0.100 0.000 0.862 122 N CB -0.050 38.662 38.487 0.373 0.000 0.986 122 N HN 0.066 nan 8.380 nan 0.000 0.429 123 R N 1.080 121.582 120.500 0.004 0.000 2.092 123 R HA -0.051 4.289 4.340 -0.001 0.000 0.231 123 R C 1.830 178.131 176.300 0.002 0.000 1.119 123 R CA 0.957 57.083 56.100 0.042 0.000 0.970 123 R CB -0.049 30.266 30.300 0.025 0.000 0.864 123 R HN 0.393 nan 8.270 nan 0.000 0.440 124 E N -0.054 120.062 120.200 -0.141 0.000 2.072 124 E HA -0.197 4.153 4.350 -0.001 0.000 0.191 124 E C 1.791 178.350 176.600 -0.069 0.000 0.985 124 E CA 1.232 57.559 56.400 -0.122 0.000 0.801 124 E CB -0.162 29.381 29.700 -0.261 0.000 0.750 124 E HN 0.505 nan 8.360 nan 0.000 0.452 125 Y N 0.972 121.139 120.300 -0.223 0.000 2.207 125 Y HA -0.213 4.336 4.550 -0.001 0.000 0.287 125 Y C 2.798 178.568 175.900 -0.217 0.000 1.156 125 Y CA 0.871 58.678 58.100 -0.490 0.000 1.182 125 Y CB -0.236 37.405 38.460 -1.365 0.000 0.979 125 Y HN 0.038 nan 8.280 nan 0.000 0.521 126 T N -0.137 114.522 114.554 0.176 0.000 2.777 126 T HA -0.181 4.169 4.350 -0.001 0.000 0.266 126 T C 2.128 176.920 174.700 0.153 0.000 1.040 126 T CA 1.158 63.438 62.100 0.300 0.000 1.141 126 T CB -0.434 68.609 68.868 0.291 0.000 0.868 126 T HN 0.469 nan 8.240 nan 0.000 0.444 127 A N 1.220 124.127 122.820 0.145 0.000 1.930 127 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 127 A C 2.175 179.840 177.584 0.136 0.000 1.175 127 A CA 1.712 53.850 52.037 0.169 0.000 0.627 127 A CB -0.562 18.672 19.000 0.389 0.000 0.815 127 A HN 0.599 nan 8.150 nan 0.000 0.443 128 E N -0.060 120.247 120.200 0.179 0.000 2.085 128 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 128 E C 1.821 178.449 176.600 0.047 0.000 0.994 128 E CA 1.460 57.956 56.400 0.160 0.000 0.801 128 E CB -0.217 29.566 29.700 0.137 0.000 0.743 128 E HN 0.690 nan 8.360 nan 0.000 0.453 129 I N 0.320 120.919 120.570 0.049 0.000 2.133 129 I HA -0.279 3.891 4.170 -0.001 0.000 0.238 129 I C 2.465 178.560 176.117 -0.037 0.000 1.074 129 I CA 0.784 62.092 61.300 0.014 0.000 1.342 129 I CB -0.252 37.840 38.000 0.152 0.000 1.053 129 I HN 0.231 nan 8.210 nan 0.000 0.404 130 M N -0.169 119.397 119.600 -0.056 0.000 2.159 130 M HA -0.174 4.305 4.480 -0.001 0.000 0.263 130 M C 2.269 178.362 176.300 -0.345 0.000 1.063 130 M CA 1.984 57.158 55.300 -0.209 0.000 1.110 130 M CB -1.260 31.050 32.600 -0.482 0.000 1.374 130 M HN 0.142 nan 8.290 nan 0.000 0.411 131 F N 0.471 120.256 119.950 -0.274 0.000 2.317 131 F HA 0.008 4.535 4.527 -0.001 0.000 0.293 131 F C 2.358 178.013 175.800 -0.241 0.000 1.085 131 F CA 0.832 58.604 58.000 -0.380 0.000 1.390 131 F CB -0.412 37.998 39.000 -0.983 0.000 1.077 131 F HN 0.244 nan 8.300 nan 0.000 0.517 132 E N -0.941 119.242 120.200 -0.028 0.000 2.340 132 E HA 0.005 4.355 4.350 -0.001 0.000 0.194 132 E C 1.873 178.414 176.600 -0.099 0.000 0.996 132 E CA 0.805 57.197 56.400 -0.013 0.000 0.869 132 E CB 0.055 29.778 29.700 0.038 0.000 0.835 132 E HN 0.237 nan 8.360 nan 0.000 0.493 133 S N 0.354 115.912 115.700 -0.237 0.000 2.444 133 S HA 0.068 4.537 4.470 -0.001 0.000 0.223 133 S C 1.277 175.605 174.600 -0.454 0.000 1.054 133 S CA 0.270 58.190 58.200 -0.467 0.000 0.947 133 S CB -0.002 62.666 63.200 -0.887 0.000 0.850 133 S HN 0.126 nan 8.310 nan 0.000 0.527 134 F N 2.397 122.340 119.950 -0.011 0.000 2.765 134 F HA 0.332 4.858 4.527 -0.001 0.000 0.302 134 F C 0.443 176.242 175.800 -0.003 0.000 1.111 134 F CA -0.476 57.526 58.000 0.003 0.000 1.359 134 F CB -0.769 38.168 39.000 -0.106 0.000 1.097 134 F HN 0.052 nan 8.300 nan 0.000 0.577 135 N N 0.360 119.119 118.700 0.100 0.000 2.708 135 N HA -0.175 4.565 4.740 -0.001 0.000 0.251 135 N C -0.147 175.429 175.510 0.110 0.000 1.017 135 N CA 0.880 53.997 53.050 0.111 0.000 0.742 135 N CB -2.106 36.456 38.487 0.124 0.000 0.943 135 N HN 0.298 nan 8.380 nan 0.000 0.539 136 V N -2.121 117.790 119.914 -0.005 0.000 2.843 136 V HA 0.238 4.358 4.120 -0.001 0.000 0.305 136 V C -0.506 175.610 176.094 0.036 0.000 1.065 136 V CA -0.898 61.395 62.300 -0.012 0.000 1.116 136 V CB 1.004 32.709 31.823 -0.196 0.000 0.968 136 V HN -0.006 nan 8.190 nan 0.000 0.487 137 P HA 0.219 nan 4.420 nan 0.000 0.231 137 P C 0.595 177.693 177.300 -0.337 0.000 1.168 137 P CA 1.247 64.326 63.100 -0.035 0.000 0.779 137 P CB 0.389 32.117 31.700 0.048 0.000 0.844 138 G N -0.302 108.153 108.800 -0.574 0.000 2.732 138 G HA2 0.530 4.489 3.960 -0.001 0.000 0.296 138 G HA3 0.530 4.489 3.960 -0.001 0.000 0.296 138 G C -2.556 172.197 174.900 -0.244 0.000 1.448 138 G CA -0.302 44.392 45.100 -0.676 0.000 0.911 138 G HN 0.151 nan 8.290 nan 0.000 0.528 139 L N 0.905 122.135 121.223 0.011 0.000 2.445 139 L HA 0.883 5.223 4.340 -0.001 0.000 0.262 139 L C -2.020 174.999 176.870 0.249 0.000 0.974 139 L CA -1.041 53.849 54.840 0.083 0.000 0.822 139 L CB 2.221 44.193 42.059 -0.145 0.000 1.339 139 L HN 0.660 nan 8.230 nan 0.000 0.409 140 Y N 4.659 125.048 120.300 0.149 0.000 2.421 140 Y HA 0.717 5.267 4.550 -0.001 0.000 0.339 140 Y C -1.338 174.676 175.900 0.190 0.000 0.996 140 Y CA -0.816 57.380 58.100 0.160 0.000 1.046 140 Y CB 1.694 40.277 38.460 0.204 0.000 1.226 140 Y HN 0.531 nan 8.280 nan 0.000 0.445 141 I N 5.999 126.388 120.570 -0.301 0.000 2.382 141 I HA 0.620 4.790 4.170 -0.001 0.000 0.285 141 I C -0.378 175.522 176.117 -0.361 0.000 1.007 141 I CA -0.622 60.581 61.300 -0.161 0.000 1.142 141 I CB 1.263 39.229 38.000 -0.057 0.000 1.289 141 I HN 0.761 nan 8.210 nan 0.000 0.453 142 A N 6.003 128.766 122.820 -0.095 0.000 2.303 142 A HA 0.699 5.018 4.320 -0.001 0.000 0.317 142 A C -0.292 177.287 177.584 -0.008 0.000 1.149 142 A CA -0.574 51.462 52.037 -0.002 0.000 0.822 142 A CB 1.419 20.563 19.000 0.241 0.000 1.131 142 A HN 0.595 nan 8.150 nan 0.000 0.493 143 V N 2.236 122.137 119.914 -0.021 0.000 2.498 143 V HA 0.219 4.338 4.120 -0.001 0.000 0.279 143 V C 1.035 177.117 176.094 -0.019 0.000 1.048 143 V CA 0.013 62.305 62.300 -0.014 0.000 0.967 143 V CB 0.699 32.517 31.823 -0.009 0.000 0.988 143 V HN 1.032 nan 8.190 nan 0.000 0.473 144 Q N 4.364 124.158 119.800 -0.009 0.000 2.118 144 Q HA -0.224 4.115 4.340 -0.001 0.000 0.211 144 Q C 2.309 178.294 176.000 -0.025 0.000 0.998 144 Q CA 2.921 58.719 55.803 -0.008 0.000 0.872 144 Q CB -0.441 28.297 28.738 0.001 0.000 0.925 144 Q HN 1.074 nan 8.270 nan 0.000 0.414 145 A N 0.079 122.880 122.820 -0.032 0.000 1.883 145 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 145 A C 2.350 179.898 177.584 -0.060 0.000 1.186 145 A CA 1.821 53.838 52.037 -0.034 0.000 0.624 145 A CB -0.929 18.055 19.000 -0.026 0.000 0.822 145 A HN 0.249 nan 8.150 nan 0.000 0.444 146 V N 0.188 120.055 119.914 -0.079 0.000 2.332 146 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 146 V C 2.555 178.533 176.094 -0.195 0.000 1.055 146 V CA 1.978 64.200 62.300 -0.130 0.000 1.038 146 V CB -0.854 30.885 31.823 -0.141 0.000 0.651 146 V HN 0.569 nan 8.190 nan 0.000 0.450 147 L N 0.094 121.219 121.223 -0.162 0.000 2.083 147 L HA -0.171 4.169 4.340 -0.001 0.000 0.209 147 L C 2.753 179.513 176.870 -0.184 0.000 1.083 147 L CA 1.549 56.267 54.840 -0.204 0.000 0.752 147 L CB -0.831 41.152 42.059 -0.126 0.000 0.899 147 L HN 0.387 nan 8.230 nan 0.000 0.433 148 A N -0.014 122.749 122.820 -0.095 0.000 1.933 148 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 148 A C 2.276 179.805 177.584 -0.092 0.000 1.175 148 A CA 1.346 53.362 52.037 -0.035 0.000 0.628 148 A CB -0.565 18.438 19.000 0.005 0.000 0.814 148 A HN 0.353 nan 8.150 nan 0.000 0.444 149 L N -0.967 120.159 121.223 -0.162 0.000 2.027 149 L HA -0.186 4.154 4.340 -0.001 0.000 0.206 149 L C 3.126 179.666 176.870 -0.550 0.000 1.074 149 L CA 1.094 55.813 54.840 -0.202 0.000 0.745 149 L CB -0.526 41.451 42.059 -0.136 0.000 0.898 149 L HN 0.452 nan 8.230 nan 0.000 0.433 150 A N -0.129 122.196 122.820 -0.824 0.000 1.940 150 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 150 A C 2.456 179.428 177.584 -1.020 0.000 1.176 150 A CA 1.743 52.808 52.037 -1.620 0.000 0.631 150 A CB -0.636 17.657 19.000 -1.178 0.000 0.814 150 A HN 0.452 nan 8.150 nan 0.000 0.446 151 A N 0.340 122.898 122.820 -0.437 0.000 1.969 151 A HA -0.062 4.258 4.320 -0.001 0.000 0.218 151 A C 2.398 179.815 177.584 -0.279 0.000 1.169 151 A CA 2.050 54.029 52.037 -0.096 0.000 0.635 151 A CB -0.913 18.158 19.000 0.119 0.000 0.810 151 A HN 1.047 nan 8.150 nan 0.000 0.445 152 S N -1.726 113.834 115.700 -0.233 0.000 2.507 152 S HA -0.142 4.328 4.470 -0.001 0.000 0.235 152 S C 1.292 175.932 174.600 0.068 0.000 0.988 152 S CA 0.669 58.801 58.200 -0.114 0.000 0.944 152 S CB -0.665 62.605 63.200 0.118 0.000 0.762 152 S HN 0.655 nan 8.310 nan 0.000 0.526 153 W N 2.264 123.533 121.300 -0.052 0.000 2.632 153 W HA 0.168 4.827 4.660 -0.001 0.000 0.248 153 W C 2.415 178.927 176.519 -0.011 0.000 1.259 153 W CA 0.256 57.590 57.345 -0.019 0.000 1.288 153 W CB -1.670 27.782 29.460 -0.014 0.000 1.136 153 W HN 0.414 nan 8.180 nan 0.000 0.640 154 T N -1.075 113.565 114.554 0.144 0.000 3.054 154 T HA -0.014 4.335 4.350 -0.001 0.000 0.259 154 T C 1.124 175.857 174.700 0.055 0.000 1.092 154 T CA 0.517 62.670 62.100 0.089 0.000 1.121 154 T CB -0.127 68.729 68.868 -0.020 0.000 0.912 154 T HN -0.070 nan 8.240 nan 0.000 0.489 155 S N 0.281 116.007 115.700 0.044 0.000 2.572 155 S HA 0.191 4.660 4.470 -0.001 0.000 0.279 155 S C 1.275 175.922 174.600 0.079 0.000 1.341 155 S CA -0.438 57.810 58.200 0.079 0.000 1.043 155 S CB 0.522 63.790 63.200 0.115 0.000 0.887 155 S HN 0.474 nan 8.310 nan 0.000 0.516 156 R N 2.169 122.709 120.500 0.068 0.000 2.276 156 R HA 0.001 4.341 4.340 -0.001 0.000 0.203 156 R C 2.061 178.391 176.300 0.049 0.000 1.017 156 R CA 0.807 56.941 56.100 0.056 0.000 1.010 156 R CB -0.060 30.272 30.300 0.053 0.000 0.900 156 R HN 0.719 nan 8.270 nan 0.000 0.469 157 Q N 0.483 120.316 119.800 0.056 0.000 2.230 157 Q HA -0.016 4.324 4.340 -0.001 0.000 0.202 157 Q C 0.675 176.707 176.000 0.053 0.000 0.963 157 Q CA 0.746 56.580 55.803 0.051 0.000 0.866 157 Q CB 0.304 29.076 28.738 0.056 0.000 0.931 157 Q HN 0.172 nan 8.270 nan 0.000 0.452 158 V N -2.902 117.051 119.914 0.064 0.000 2.472 158 V HA 0.703 4.822 4.120 -0.001 0.000 0.290 158 V C 0.665 176.775 176.094 0.026 0.000 1.037 158 V CA -0.250 62.084 62.300 0.057 0.000 0.908 158 V CB 1.544 33.427 31.823 0.099 0.000 0.985 158 V HN 0.095 nan 8.190 nan 0.000 0.454 159 G N 2.434 111.234 108.800 -0.000 0.000 2.944 159 G HA2 0.316 4.276 3.960 -0.001 0.000 0.223 159 G HA3 0.316 4.276 3.960 -0.001 0.000 0.223 159 G C 0.164 175.023 174.900 -0.068 0.000 1.071 159 G CA 0.200 45.285 45.100 -0.024 0.000 0.806 159 G HN 0.755 nan 8.290 nan 0.000 0.538 160 E N 0.827 120.976 120.200 -0.085 0.000 2.234 160 E HA 0.508 4.858 4.350 -0.001 0.000 0.266 160 E C -0.114 176.333 176.600 -0.256 0.000 0.877 160 E CA -0.766 55.548 56.400 -0.143 0.000 0.758 160 E CB 0.955 30.604 29.700 -0.085 0.000 1.170 160 E HN 0.041 nan 8.360 nan 0.000 0.415 161 R N 2.270 122.486 120.500 -0.473 0.000 2.491 161 R HA 0.415 4.754 4.340 -0.001 0.000 0.283 161 R C -0.404 175.636 176.300 -0.435 0.000 1.072 161 R CA 0.189 55.712 56.100 -0.961 0.000 1.048 161 R CB 1.067 30.515 30.300 -1.420 0.000 0.983 161 R HN 0.499 nan 8.270 nan 0.000 0.450 162 T N 2.303 116.816 114.554 -0.067 0.000 2.942 162 T HA 0.305 4.654 4.350 -0.001 0.000 0.327 162 T C -0.443 174.493 174.700 0.393 0.000 1.360 162 T CA -0.669 61.528 62.100 0.162 0.000 1.055 162 T CB 0.946 69.876 68.868 0.102 0.000 1.261 162 T HN 0.469 nan 8.240 nan 0.000 0.485 163 L N 3.163 124.531 121.223 0.243 0.000 3.017 163 L HA 0.343 4.683 4.340 -0.001 0.000 0.255 163 L C 0.104 177.028 176.870 0.090 0.000 1.247 163 L CA -0.156 54.783 54.840 0.164 0.000 1.038 163 L CB 0.749 42.868 42.059 0.100 0.000 1.380 163 L HN 0.580 nan 8.230 nan 0.000 0.548 164 T N 0.401 115.016 114.554 0.100 0.000 2.791 164 T HA 0.730 5.080 4.350 -0.001 0.000 0.288 164 T C 0.205 174.945 174.700 0.067 0.000 0.999 164 T CA -0.481 61.661 62.100 0.071 0.000 0.952 164 T CB 1.829 70.737 68.868 0.067 0.000 0.938 164 T HN 0.420 nan 8.240 nan 0.000 0.444 165 G N 1.594 110.421 108.800 0.045 0.000 2.441 165 G HA2 0.522 4.481 3.960 -0.001 0.000 0.294 165 G HA3 0.522 4.481 3.960 -0.001 0.000 0.294 165 G C -1.345 173.565 174.900 0.016 0.000 1.393 165 G CA -0.714 44.409 45.100 0.039 0.000 0.796 165 G HN 0.473 nan 8.290 nan 0.000 0.494 166 T N 0.660 115.222 114.554 0.013 0.000 2.772 166 T HA 0.549 4.898 4.350 -0.001 0.000 0.288 166 T C -0.197 174.515 174.700 0.020 0.000 0.994 166 T CA -0.300 61.800 62.100 0.000 0.000 0.951 166 T CB 1.480 70.335 68.868 -0.023 0.000 0.933 166 T HN 0.499 nan 8.240 nan 0.000 0.447 167 V N 5.212 125.137 119.914 0.018 0.000 2.407 167 V HA 0.426 4.545 4.120 -0.001 0.000 0.278 167 V C 0.118 176.236 176.094 0.040 0.000 1.037 167 V CA -0.720 61.597 62.300 0.028 0.000 0.900 167 V CB 1.172 33.005 31.823 0.016 0.000 0.983 167 V HN 0.820 nan 8.190 nan 0.000 0.459 168 I N 4.112 124.713 120.570 0.051 0.000 2.347 168 I HA 0.297 4.467 4.170 -0.001 0.000 0.283 168 I C -0.469 175.678 176.117 0.051 0.000 1.058 168 I CA -0.181 61.157 61.300 0.063 0.000 1.202 168 I CB 1.146 39.202 38.000 0.093 0.000 1.386 168 I HN 0.616 nan 8.210 nan 0.000 0.475 169 D N 4.591 125.045 120.400 0.090 0.000 2.280 169 D HA 0.315 4.954 4.640 -0.001 0.000 0.236 169 D C -0.669 175.724 176.300 0.156 0.000 1.082 169 D CA -0.001 54.064 54.000 0.108 0.000 0.834 169 D CB 1.311 42.188 40.800 0.129 0.000 1.100 169 D HN 0.284 nan 8.370 nan 0.000 0.486 170 S N 2.623 118.367 115.700 0.074 0.000 2.779 170 S HA 0.661 5.131 4.470 -0.001 0.000 0.293 170 S C 0.278 174.926 174.600 0.080 0.000 1.150 170 S CA -0.380 57.880 58.200 0.099 0.000 1.057 170 S CB 0.776 64.033 63.200 0.095 0.000 1.021 170 S HN 0.576 nan 8.310 nan 0.000 0.485 171 G N 2.712 111.580 108.800 0.114 0.000 3.387 171 G HA2 0.226 4.185 3.960 -0.001 0.000 0.195 171 G HA3 0.226 4.185 3.960 -0.001 0.000 0.195 171 G C 0.224 175.170 174.900 0.077 0.000 1.853 171 G CA 0.274 45.429 45.100 0.092 0.000 0.879 171 G HN 0.623 nan 8.290 nan 0.000 0.651 172 D N -1.952 118.490 120.400 0.069 0.000 2.482 172 D HA 0.177 4.817 4.640 -0.001 0.000 0.251 172 D C 2.190 178.500 176.300 0.017 0.000 1.073 172 D CA 1.015 55.039 54.000 0.041 0.000 0.892 172 D CB 0.241 41.060 40.800 0.032 0.000 1.202 172 D HN 0.336 nan 8.370 nan 0.000 0.496 173 G N -0.035 108.779 108.800 0.025 0.000 2.518 173 G HA2 0.216 4.176 3.960 -0.001 0.000 0.213 173 G HA3 0.216 4.176 3.960 -0.001 0.000 0.213 173 G C 0.231 175.112 174.900 -0.032 0.000 1.226 173 G CA 0.529 45.632 45.100 0.005 0.000 0.822 173 G HN 0.148 nan 8.290 nan 0.000 0.546 174 V N -0.334 119.550 119.914 -0.050 0.000 3.007 174 V HA 0.534 4.653 4.120 -0.001 0.000 0.311 174 V C -0.605 175.324 176.094 -0.276 0.000 1.120 174 V CA -0.764 61.429 62.300 -0.179 0.000 0.980 174 V CB 2.032 33.703 31.823 -0.253 0.000 1.033 174 V HN 0.154 nan 8.190 nan 0.000 0.429 175 T N 1.999 116.409 114.554 -0.240 0.000 2.829 175 T HA 0.611 4.961 4.350 -0.001 0.000 0.282 175 T C -0.855 173.678 174.700 -0.279 0.000 0.990 175 T CA -0.237 61.784 62.100 -0.132 0.000 1.028 175 T CB 0.474 69.404 68.868 0.104 0.000 0.951 175 T HN 0.755 nan 8.240 nan 0.000 0.460 176 H N 0.111 119.222 119.070 0.068 0.000 2.492 176 H HA 0.602 5.158 4.556 -0.000 0.000 0.345 176 H C -0.676 174.635 175.328 -0.029 0.000 1.136 176 H CA -0.853 55.199 56.048 0.006 0.000 1.202 176 H CB 1.084 30.871 29.762 0.042 0.000 1.524 176 H HN 0.269 nan 8.280 nan 0.000 0.506 177 V N 4.427 124.356 119.914 0.026 0.000 2.293 177 V HA 0.253 4.373 4.120 -0.001 0.000 0.275 177 V C -0.211 175.873 176.094 -0.018 0.000 1.021 177 V CA -0.391 61.912 62.300 0.005 0.000 0.815 177 V CB -0.029 31.786 31.823 -0.014 0.000 1.025 177 V HN 0.618 nan 8.190 nan 0.000 0.448 178 I N 8.054 128.627 120.570 0.004 0.000 2.328 178 I HA 0.384 4.554 4.170 -0.001 0.000 0.287 178 I C -2.278 173.835 176.117 -0.008 0.000 1.012 178 I CA -1.904 59.392 61.300 -0.007 0.000 1.195 178 I CB 2.184 40.184 38.000 0.000 0.000 1.350 178 I HN 0.374 nan 8.210 nan 0.000 0.464 179 P HA 0.255 nan 4.420 nan 0.000 0.286 179 P C -0.821 176.484 177.300 0.007 0.000 1.269 179 P CA -0.281 62.811 63.100 -0.014 0.000 0.787 179 P CB 1.904 33.588 31.700 -0.027 0.000 0.920 180 V N 2.860 122.782 119.914 0.013 0.000 2.588 180 V HA 0.690 4.810 4.120 -0.001 0.000 0.304 180 V C 0.065 176.184 176.094 0.043 0.000 1.042 180 V CA -0.846 61.472 62.300 0.030 0.000 0.877 180 V CB 1.797 33.628 31.823 0.013 0.000 0.996 180 V HN 0.711 nan 8.190 nan 0.000 0.425 181 A N 2.963 125.826 122.820 0.071 0.000 2.340 181 A HA 0.739 5.058 4.320 -0.001 0.000 0.297 181 A C 0.169 177.824 177.584 0.117 0.000 1.195 181 A CA -0.464 51.623 52.037 0.082 0.000 0.769 181 A CB 0.316 19.363 19.000 0.078 0.000 1.163 181 A HN 1.026 nan 8.150 nan 0.000 0.472 182 E N 1.550 121.808 120.200 0.097 0.000 2.252 182 E HA -0.253 4.096 4.350 -0.001 0.000 0.218 182 E C 1.107 177.745 176.600 0.065 0.000 1.253 182 E CA 1.156 57.621 56.400 0.108 0.000 0.705 182 E CB -1.451 28.339 29.700 0.150 0.000 1.172 182 E HN 2.233 nan 8.360 nan 0.000 0.369 183 G N -0.806 107.974 108.800 -0.034 0.000 2.212 183 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.266 183 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.266 183 G C -0.248 174.385 174.900 -0.444 0.000 0.978 183 G CA 0.734 45.688 45.100 -0.243 0.000 0.632 183 G HN 0.359 nan 8.290 nan 0.000 0.537 184 Y N 0.174 120.510 120.300 0.060 0.000 2.328 184 Y HA 0.557 5.107 4.550 -0.001 0.000 0.333 184 Y C 0.790 176.714 175.900 0.040 0.000 0.958 184 Y CA -1.037 57.098 58.100 0.058 0.000 1.167 184 Y CB 1.864 40.368 38.460 0.074 0.000 1.151 184 Y HN 0.094 nan 8.280 nan 0.000 0.470 185 V N 5.315 125.320 119.914 0.150 0.000 2.720 185 V HA -0.131 3.989 4.120 -0.001 0.000 0.307 185 V C 0.614 176.770 176.094 0.103 0.000 1.071 185 V CA 0.590 62.946 62.300 0.093 0.000 1.199 185 V CB 0.150 32.013 31.823 0.068 0.000 0.900 185 V HN 0.603 nan 8.190 nan 0.000 0.494 186 I N 5.178 125.787 120.570 0.066 0.000 2.224 186 I HA 0.165 4.335 4.170 -0.001 0.000 0.293 186 I C 1.727 177.867 176.117 0.038 0.000 1.155 186 I CA 0.141 61.472 61.300 0.052 0.000 1.297 186 I CB 0.298 38.318 38.000 0.034 0.000 1.487 186 I HN 0.846 nan 8.210 nan 0.000 0.564 187 G N 3.402 112.231 108.800 0.048 0.000 2.505 187 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.220 187 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.220 187 G C 1.667 176.588 174.900 0.035 0.000 1.145 187 G CA 1.251 46.377 45.100 0.044 0.000 0.761 187 G HN 0.627 nan 8.290 nan 0.000 0.571 188 S N -1.096 114.622 115.700 0.030 0.000 2.507 188 S HA -0.049 4.420 4.470 -0.001 0.000 0.235 188 S C 1.655 176.266 174.600 0.017 0.000 0.988 188 S CA 1.101 59.316 58.200 0.026 0.000 0.944 188 S CB -0.465 62.748 63.200 0.021 0.000 0.762 188 S HN 0.317 nan 8.310 nan 0.000 0.526 189 C N 1.185 120.491 119.300 0.009 0.000 3.104 189 C HA 0.526 4.985 4.460 -0.001 0.000 0.284 189 C C 0.821 175.796 174.990 -0.025 0.000 1.326 189 C CA -1.169 57.846 59.018 -0.004 0.000 1.725 189 C CB -1.394 26.342 27.740 -0.007 0.000 2.156 189 C HN 0.566 nan 8.230 nan 0.000 0.638 190 I N 1.679 122.228 120.570 -0.034 0.000 2.779 190 I HA 0.162 4.331 4.170 -0.001 0.000 0.285 190 I C 0.095 176.111 176.117 -0.168 0.000 1.134 190 I CA 0.826 62.064 61.300 -0.102 0.000 1.398 190 I CB 0.501 38.436 38.000 -0.108 0.000 1.404 190 I HN 0.026 nan 8.210 nan 0.000 0.587 191 K N 2.958 123.197 120.400 -0.268 0.000 2.501 191 K HA 0.489 4.809 4.320 -0.001 0.000 0.252 191 K C -1.395 174.967 176.600 -0.398 0.000 0.934 191 K CA -0.699 55.446 56.287 -0.236 0.000 0.797 191 K CB 1.544 34.002 32.500 -0.070 0.000 1.270 191 K HN 0.413 nan 8.250 nan 0.000 0.431 192 H N 1.466 120.517 119.070 -0.031 0.000 2.529 192 H HA 0.592 5.148 4.556 -0.001 0.000 0.348 192 H C -0.422 174.773 175.328 -0.222 0.000 1.152 192 H CA -0.673 55.296 56.048 -0.132 0.000 1.202 192 H CB 1.373 31.047 29.762 -0.147 0.000 1.562 192 H HN 0.281 nan 8.280 nan 0.000 0.515 193 I N 3.154 123.613 120.570 -0.185 0.000 2.389 193 I HA 0.208 4.377 4.170 -0.001 0.000 0.288 193 I C -1.957 173.895 176.117 -0.441 0.000 0.999 193 I CA -2.263 58.799 61.300 -0.397 0.000 1.129 193 I CB 2.338 40.257 38.000 -0.135 0.000 1.288 193 I HN 0.469 nan 8.210 nan 0.000 0.444 194 P HA 0.052 nan 4.420 nan 0.000 0.274 194 P C -0.516 176.630 177.300 -0.256 0.000 1.370 194 P CA 0.840 63.683 63.100 -0.429 0.000 0.760 194 P CB -0.243 31.178 31.700 -0.464 0.000 1.308 195 I N -0.557 119.888 120.570 -0.208 0.000 2.533 195 I HA 0.654 4.823 4.170 -0.001 0.000 0.290 195 I C 0.169 176.212 176.117 -0.122 0.000 1.056 195 I CA -0.674 60.535 61.300 -0.152 0.000 1.057 195 I CB 1.930 39.854 38.000 -0.126 0.000 1.240 195 I HN -0.134 nan 8.210 nan 0.000 0.423 196 A N 3.646 126.365 122.820 -0.168 0.000 2.809 196 A HA 0.649 4.968 4.320 -0.001 0.000 0.310 196 A C 0.953 178.493 177.584 -0.073 0.000 1.138 196 A CA -0.012 51.984 52.037 -0.069 0.000 0.610 196 A CB -0.545 18.460 19.000 0.009 0.000 1.432 196 A HN 0.769 nan 8.150 nan 0.000 0.597 197 G N 0.398 109.215 108.800 0.029 0.000 2.529 197 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.219 197 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.219 197 G C 1.437 176.363 174.900 0.043 0.000 1.177 197 G CA 1.849 46.981 45.100 0.054 0.000 0.773 197 G HN 1.120 nan 8.290 nan 0.000 0.573 198 R N 0.081 120.594 120.500 0.022 0.000 2.148 198 R HA -0.004 4.336 4.340 -0.001 0.000 0.227 198 R C 1.603 177.935 176.300 0.054 0.000 1.103 198 R CA 1.686 57.805 56.100 0.032 0.000 0.983 198 R CB -0.491 29.806 30.300 -0.005 0.000 0.874 198 R HN 0.213 nan 8.270 nan 0.000 0.451 199 D N 1.163 121.567 120.400 0.005 0.000 2.183 199 D HA -0.020 4.619 4.640 -0.001 0.000 0.203 199 D C 2.034 178.383 176.300 0.082 0.000 0.969 199 D CA 1.005 55.015 54.000 0.017 0.000 0.842 199 D CB 0.044 40.797 40.800 -0.078 0.000 0.957 199 D HN 0.359 nan 8.370 nan 0.000 0.484 200 I N 0.787 121.381 120.570 0.039 0.000 2.500 200 I HA -0.147 4.023 4.170 -0.001 0.000 0.252 200 I C 2.210 178.432 176.117 0.174 0.000 1.142 200 I CA 0.772 62.131 61.300 0.099 0.000 1.451 200 I CB -0.149 37.886 38.000 0.057 0.000 1.093 200 I HN -0.095 nan 8.210 nan 0.000 0.430 201 T N -0.010 114.635 114.554 0.151 0.000 2.770 201 T HA -0.198 4.152 4.350 -0.001 0.000 0.263 201 T C 1.827 176.612 174.700 0.143 0.000 1.039 201 T CA 1.209 63.387 62.100 0.130 0.000 1.142 201 T CB -0.403 68.532 68.868 0.111 0.000 0.868 201 T HN 0.293 nan 8.240 nan 0.000 0.435 202 Y N 1.027 121.369 120.300 0.070 0.000 2.207 202 Y HA -0.148 4.401 4.550 -0.001 0.000 0.287 202 Y C 2.000 177.974 175.900 0.124 0.000 1.156 202 Y CA 1.016 59.160 58.100 0.073 0.000 1.182 202 Y CB -0.421 38.077 38.460 0.063 0.000 0.979 202 Y HN 0.199 nan 8.280 nan 0.000 0.521 203 F N 0.479 120.475 119.950 0.077 0.000 2.084 203 F HA -0.204 4.323 4.527 0.000 0.000 0.296 203 F C 2.067 177.832 175.800 -0.058 0.000 1.111 203 F CA 1.700 59.706 58.000 0.010 0.000 1.224 203 F CB -0.884 38.150 39.000 0.056 0.000 0.991 203 F HN 0.021 nan 8.300 nan 0.000 0.471 204 I N 0.176 120.641 120.570 -0.175 0.000 2.423 204 I HA -0.330 3.840 4.170 -0.001 0.000 0.254 204 I C 2.515 178.485 176.117 -0.246 0.000 1.151 204 I CA 1.461 62.589 61.300 -0.287 0.000 1.421 204 I CB -0.700 37.234 38.000 -0.110 0.000 1.079 204 I HN 0.363 nan 8.210 nan 0.000 0.431 205 Q N 0.970 120.652 119.800 -0.196 0.000 2.020 205 Q HA -0.269 4.070 4.340 -0.001 0.000 0.202 205 Q C 2.271 178.125 176.000 -0.242 0.000 0.982 205 Q CA 1.810 57.492 55.803 -0.201 0.000 0.838 205 Q CB 0.002 28.600 28.738 -0.233 0.000 0.899 205 Q HN 0.562 nan 8.270 nan 0.000 0.423 206 Q N 0.140 119.756 119.800 -0.308 0.000 2.030 206 Q HA -0.180 4.160 4.340 -0.001 0.000 0.204 206 Q C 2.307 178.174 176.000 -0.222 0.000 0.986 206 Q CA 1.533 57.186 55.803 -0.250 0.000 0.843 206 Q CB -0.210 28.409 28.738 -0.199 0.000 0.904 206 Q HN 0.418 nan 8.270 nan 0.000 0.420 207 L N 0.401 121.431 121.223 -0.323 0.000 2.081 207 L HA -0.244 4.096 4.340 -0.001 0.000 0.212 207 L C 2.311 179.076 176.870 -0.174 0.000 1.080 207 L CA 1.046 55.718 54.840 -0.281 0.000 0.754 207 L CB -0.407 41.401 42.059 -0.419 0.000 0.893 207 L HN 0.293 nan 8.230 nan 0.000 0.433 208 L N -1.126 119.997 121.223 -0.168 0.000 2.109 208 L HA -0.139 4.201 4.340 -0.001 0.000 0.207 208 L C 2.784 179.600 176.870 -0.091 0.000 1.086 208 L CA 0.909 55.682 54.840 -0.111 0.000 0.760 208 L CB -0.380 41.621 42.059 -0.097 0.000 0.910 208 L HN 0.170 nan 8.230 nan 0.000 0.437 209 R N 0.259 120.696 120.500 -0.105 0.000 2.070 209 R HA -0.143 4.197 4.340 -0.001 0.000 0.233 209 R C 1.252 177.511 176.300 -0.068 0.000 1.137 209 R CA 1.492 57.540 56.100 -0.086 0.000 0.945 209 R CB -0.409 29.833 30.300 -0.098 0.000 0.845 209 R HN 0.302 nan 8.270 nan 0.000 0.430 210 D N -0.321 120.037 120.400 -0.071 0.000 2.368 210 D HA -0.090 4.549 4.640 -0.001 0.000 0.250 210 D C 1.166 177.445 176.300 -0.035 0.000 1.142 210 D CA 0.725 54.696 54.000 -0.049 0.000 0.925 210 D CB 0.219 40.991 40.800 -0.047 0.000 0.896 210 D HN 0.286 nan 8.370 nan 0.000 0.525 211 R N -0.606 119.870 120.500 -0.040 0.000 4.137 211 R HA -0.009 4.330 4.340 -0.001 0.000 0.082 211 R C -0.435 175.848 176.300 -0.029 0.000 0.716 211 R CA -0.209 55.875 56.100 -0.028 0.000 1.733 211 R CB 0.617 30.900 30.300 -0.027 0.000 1.564 211 R HN -0.119 nan 8.270 nan 0.000 0.427 212 E N 1.639 121.818 120.200 -0.035 0.000 2.319 212 E HA 0.262 4.612 4.350 -0.001 0.000 0.268 212 E C -1.045 175.537 176.600 -0.031 0.000 1.050 212 E CA -0.240 56.145 56.400 -0.024 0.000 0.878 212 E CB 2.169 31.863 29.700 -0.011 0.000 1.066 212 E HN 0.078 nan 8.360 nan 0.000 0.406 213 V N 0.237 120.137 119.914 -0.023 0.000 2.823 213 V HA 0.662 4.782 4.120 -0.001 0.000 0.312 213 V C 0.596 176.662 176.094 -0.047 0.000 1.072 213 V CA 0.703 62.979 62.300 -0.040 0.000 0.937 213 V CB 1.397 33.203 31.823 -0.028 0.000 1.013 213 V HN 0.846 nan 8.190 nan 0.000 0.430 214 G N 5.286 114.023 108.800 -0.104 0.000 2.316 214 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.203 214 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.203 214 G C 0.154 174.773 174.900 -0.470 0.000 0.999 214 G CA -0.065 44.938 45.100 -0.161 0.000 0.649 214 G HN 0.916 nan 8.290 nan 0.000 0.489 215 I N 3.480 123.793 120.570 -0.429 0.000 2.578 215 I HA 0.196 4.366 4.170 -0.001 0.000 0.286 215 I C -1.895 173.951 176.117 -0.452 0.000 1.126 215 I CA -1.441 59.494 61.300 -0.609 0.000 1.380 215 I CB 0.689 38.549 38.000 -0.232 0.000 1.408 215 I HN -0.075 nan 8.210 nan 0.000 0.532 216 P HA 0.019 nan 4.420 nan 0.000 0.257 216 P C -1.932 175.285 177.300 -0.137 0.000 1.189 216 P CA -0.764 62.188 63.100 -0.246 0.000 0.780 216 P CB 0.088 31.692 31.700 -0.161 0.000 0.772 217 P HA -0.219 nan 4.420 nan 0.000 0.220 217 P C 1.040 178.323 177.300 -0.029 0.000 1.142 217 P CA 1.378 64.443 63.100 -0.060 0.000 0.801 217 P CB -0.010 31.662 31.700 -0.047 0.000 0.764 218 E N -0.976 119.213 120.200 -0.019 0.000 2.371 218 E HA -0.035 4.315 4.350 -0.001 0.000 0.194 218 E C 0.837 177.453 176.600 0.028 0.000 1.012 218 E CA 0.768 57.173 56.400 0.009 0.000 0.860 218 E CB 0.031 29.741 29.700 0.016 0.000 0.811 218 E HN 0.517 nan 8.360 nan 0.000 0.502 219 Q N -0.246 119.569 119.800 0.026 0.000 2.182 219 Q HA 0.214 4.554 4.340 -0.001 0.000 0.305 219 Q C 1.111 177.147 176.000 0.060 0.000 0.880 219 Q CA -0.115 55.730 55.803 0.070 0.000 1.131 219 Q CB 1.010 29.827 28.738 0.131 0.000 1.237 219 Q HN -0.077 nan 8.270 nan 0.000 0.447 220 S N 0.539 116.251 115.700 0.020 0.000 2.357 220 S HA -0.084 4.386 4.470 -0.001 0.000 0.221 220 S C 1.603 176.212 174.600 0.016 0.000 1.031 220 S CA 0.849 59.050 58.200 0.000 0.000 0.982 220 S CB 0.181 63.365 63.200 -0.028 0.000 0.853 220 S HN 0.474 nan 8.310 nan 0.000 0.458 221 L N 2.336 123.578 121.223 0.032 0.000 2.027 221 L HA 0.032 4.372 4.340 -0.001 0.000 0.206 221 L C 2.496 179.399 176.870 0.056 0.000 1.074 221 L CA 2.158 57.024 54.840 0.044 0.000 0.745 221 L CB -0.871 41.222 42.059 0.057 0.000 0.898 221 L HN 0.433 nan 8.230 nan 0.000 0.433 222 E N -1.091 119.155 120.200 0.077 0.000 2.049 222 E HA -0.267 4.083 4.350 -0.001 0.000 0.198 222 E C 1.853 178.514 176.600 0.102 0.000 1.007 222 E CA 2.223 58.684 56.400 0.102 0.000 0.809 222 E CB -0.125 29.655 29.700 0.135 0.000 0.749 222 E HN 0.523 nan 8.360 nan 0.000 0.450 223 T N 0.923 115.551 114.554 0.123 0.000 2.759 223 T HA -0.142 4.208 4.350 -0.001 0.000 0.269 223 T C 1.858 176.510 174.700 -0.080 0.000 1.042 223 T CA 1.480 63.629 62.100 0.081 0.000 1.140 223 T CB -0.331 68.648 68.868 0.185 0.000 0.864 223 T HN 0.374 nan 8.240 nan 0.000 0.455 224 A N 1.687 124.491 122.820 -0.026 0.000 1.845 224 A HA -0.093 4.227 4.320 -0.001 0.000 0.215 224 A C 2.234 179.814 177.584 -0.007 0.000 1.195 224 A CA 1.909 53.925 52.037 -0.036 0.000 0.616 224 A CB -0.606 18.382 19.000 -0.019 0.000 0.832 224 A HN 0.460 nan 8.150 nan 0.000 0.443 225 K N -0.384 120.031 120.400 0.025 0.000 2.152 225 K HA -0.122 4.198 4.320 -0.001 0.000 0.206 225 K C 2.095 178.711 176.600 0.027 0.000 1.048 225 K CA 1.230 57.544 56.287 0.046 0.000 0.933 225 K CB -0.301 32.234 32.500 0.059 0.000 0.721 225 K HN 0.403 nan 8.250 nan 0.000 0.447 226 A N 0.493 123.308 122.820 -0.008 0.000 1.841 226 A HA -0.107 4.213 4.320 -0.001 0.000 0.214 226 A C 2.218 179.760 177.584 -0.070 0.000 1.195 226 A CA 1.633 53.649 52.037 -0.034 0.000 0.611 226 A CB -0.759 18.216 19.000 -0.041 0.000 0.835 226 A HN 0.142 nan 8.150 nan 0.000 0.443 227 V N 0.749 120.566 119.914 -0.161 0.000 2.332 227 V HA -0.324 3.795 4.120 -0.001 0.000 0.248 227 V C 2.536 178.733 176.094 0.172 0.000 1.055 227 V CA 2.526 64.841 62.300 0.026 0.000 1.038 227 V CB -0.829 30.942 31.823 -0.086 0.000 0.651 227 V HN 0.726 nan 8.190 nan 0.000 0.450 228 K N 1.094 121.566 120.400 0.119 0.000 1.987 228 K HA -0.266 4.054 4.320 -0.001 0.000 0.216 228 K C 2.020 178.780 176.600 0.266 0.000 1.051 228 K CA 2.312 58.734 56.287 0.225 0.000 0.942 228 K CB -0.302 32.328 32.500 0.217 0.000 0.722 228 K HN 0.749 nan 8.250 nan 0.000 0.444 229 E N -0.453 119.812 120.200 0.110 0.000 2.511 229 E HA -0.101 4.248 4.350 -0.001 0.000 0.196 229 E C 1.580 178.157 176.600 -0.037 0.000 1.066 229 E CA 0.336 56.738 56.400 0.003 0.000 0.871 229 E CB 0.229 29.885 29.700 -0.074 0.000 0.863 229 E HN 0.286 nan 8.360 nan 0.000 0.520 230 R N -1.024 119.439 120.500 -0.061 0.000 2.287 230 R HA 0.162 4.501 4.340 -0.001 0.000 0.197 230 R C 0.526 176.532 176.300 -0.489 0.000 0.900 230 R CA 0.488 56.392 56.100 -0.326 0.000 1.052 230 R CB 0.469 30.473 30.300 -0.495 0.000 1.117 230 R HN 0.183 nan 8.270 nan 0.000 0.568 231 Y N -1.326 119.076 120.300 0.170 0.000 2.476 231 Y HA 0.351 4.901 4.550 -0.001 0.000 0.274 231 Y C 0.882 177.018 175.900 0.394 0.000 1.120 231 Y CA -0.479 57.764 58.100 0.238 0.000 1.214 231 Y CB 0.385 38.960 38.460 0.191 0.000 1.285 231 Y HN -0.192 nan 8.280 nan 0.000 0.520 232 S N 1.019 117.026 115.700 0.512 0.000 2.592 232 S HA 0.240 4.710 4.470 -0.001 0.000 0.256 232 S C -0.825 174.182 174.600 0.678 0.000 1.369 232 S CA 0.565 59.046 58.200 0.469 0.000 0.984 232 S CB 0.100 63.541 63.200 0.402 0.000 0.919 232 S HN 0.415 nan 8.310 nan 0.000 0.576 233 Y N -4.040 116.421 120.300 0.268 0.000 3.005 233 Y HA 0.447 4.997 4.550 -0.000 0.000 0.408 233 Y C -1.937 174.076 175.900 0.188 0.000 1.148 233 Y CA -1.425 56.856 58.100 0.303 0.000 1.235 233 Y CB 0.080 38.730 38.460 0.316 0.000 1.602 233 Y HN 0.287 nan 8.280 nan 0.000 0.479 234 V N 2.475 122.590 119.914 0.333 0.000 2.398 234 V HA 0.565 4.684 4.120 -0.001 0.000 0.286 234 V C 0.479 176.682 176.094 0.181 0.000 1.026 234 V CA -0.375 62.028 62.300 0.172 0.000 0.868 234 V CB 0.761 32.721 31.823 0.229 0.000 0.982 234 V HN 1.179 nan 8.190 nan 0.000 0.443 235 C N 4.537 123.847 119.300 0.016 0.000 2.349 235 C HA 0.700 5.159 4.460 -0.001 0.000 0.361 235 C C -1.089 173.836 174.990 -0.109 0.000 1.189 235 C CA -1.483 57.531 59.018 -0.007 0.000 2.155 235 C CB 1.561 29.181 27.740 -0.199 0.000 2.336 235 C HN 0.678 nan 8.230 nan 0.000 0.540 236 P HA 0.171 nan 4.420 nan 0.000 0.222 236 P C -0.495 176.724 177.300 -0.135 0.000 1.157 236 P CA 1.301 64.324 63.100 -0.129 0.000 0.816 236 P CB 0.095 31.745 31.700 -0.083 0.000 0.813 237 D N -1.769 118.542 120.400 -0.149 0.000 2.890 237 D HA 0.206 4.846 4.640 -0.001 0.000 0.233 237 D C 0.814 177.001 176.300 -0.189 0.000 1.306 237 D CA -0.382 53.542 54.000 -0.127 0.000 0.929 237 D CB 0.929 41.670 40.800 -0.098 0.000 1.512 237 D HN -0.285 nan 8.370 nan 0.000 0.568 238 L N 2.757 123.916 121.223 -0.107 0.000 2.012 238 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 238 L C 2.463 179.314 176.870 -0.031 0.000 1.073 238 L CA 1.537 56.321 54.840 -0.094 0.000 0.748 238 L CB -0.628 41.527 42.059 0.160 0.000 0.891 238 L HN 0.557 nan 8.230 nan 0.000 0.431 239 V N -2.512 117.428 119.914 0.044 0.000 2.261 239 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 239 V C 2.343 178.421 176.094 -0.026 0.000 1.047 239 V CA 1.594 63.933 62.300 0.065 0.000 1.015 239 V CB -0.866 30.965 31.823 0.014 0.000 0.642 239 V HN 0.360 nan 8.190 nan 0.000 0.446 240 K N -0.036 120.311 120.400 -0.088 0.000 2.160 240 K HA -0.254 4.066 4.320 -0.001 0.000 0.206 240 K C 2.237 178.704 176.600 -0.221 0.000 1.047 240 K CA 2.107 58.324 56.287 -0.117 0.000 0.930 240 K CB -0.187 32.248 32.500 -0.109 0.000 0.720 240 K HN 0.614 nan 8.250 nan 0.000 0.450 241 E N 0.324 120.288 120.200 -0.393 0.000 2.028 241 E HA -0.110 4.240 4.350 -0.001 0.000 0.190 241 E C 1.541 177.753 176.600 -0.647 0.000 0.984 241 E CA 1.173 57.126 56.400 -0.745 0.000 0.800 241 E CB -0.177 28.703 29.700 -1.367 0.000 0.758 241 E HN 0.138 nan 8.360 nan 0.000 0.448 242 F N 1.063 120.731 119.950 -0.470 0.000 2.250 242 F HA -0.114 4.413 4.527 -0.001 0.000 0.301 242 F C 2.163 177.897 175.800 -0.109 0.000 1.077 242 F CA 1.367 59.224 58.000 -0.237 0.000 1.348 242 F CB -0.419 38.448 39.000 -0.223 0.000 1.040 242 F HN 0.208 nan 8.300 nan 0.000 0.509 243 N N -0.238 118.486 118.700 0.041 0.000 2.409 243 N HA -0.124 4.615 4.740 -0.001 0.000 0.179 243 N C 1.729 177.252 175.510 0.022 0.000 1.032 243 N CA 0.481 53.552 53.050 0.035 0.000 0.898 243 N CB 0.118 38.604 38.487 -0.002 0.000 0.971 243 N HN 0.281 nan 8.380 nan 0.000 0.441 244 K N -0.193 120.154 120.400 -0.088 0.000 2.005 244 K HA -0.079 4.241 4.320 -0.001 0.000 0.206 244 K C 1.611 178.195 176.600 -0.026 0.000 1.044 244 K CA 1.031 57.221 56.287 -0.163 0.000 0.942 244 K CB -0.271 31.864 32.500 -0.609 0.000 0.727 244 K HN 0.247 nan 8.250 nan 0.000 0.439 245 Y N 1.414 121.564 120.300 -0.251 0.000 2.315 245 Y HA -0.239 4.311 4.550 0.000 0.000 0.288 245 Y C 1.669 177.693 175.900 0.207 0.000 1.154 245 Y CA 0.344 58.492 58.100 0.081 0.000 1.229 245 Y CB 0.076 38.716 38.460 0.301 0.000 0.980 245 Y HN 0.168 nan 8.280 nan 0.000 0.540 246 D N -1.409 119.199 120.400 0.348 0.000 2.216 246 D HA -0.069 4.570 4.640 -0.001 0.000 0.208 246 D C 2.048 178.459 176.300 0.185 0.000 0.960 246 D CA 1.192 55.352 54.000 0.266 0.000 0.861 246 D CB -0.357 40.582 40.800 0.232 0.000 0.985 246 D HN 0.140 nan 8.370 nan 0.000 0.493 247 T N -0.121 114.531 114.554 0.163 0.000 2.896 247 T HA -0.092 4.257 4.350 -0.001 0.000 0.263 247 T C 0.694 175.487 174.700 0.155 0.000 1.050 247 T CA 1.012 63.193 62.100 0.135 0.000 1.140 247 T CB 0.143 69.079 68.868 0.113 0.000 0.877 247 T HN -0.041 nan 8.240 nan 0.000 0.457 248 D N 0.144 120.676 120.400 0.220 0.000 2.938 248 D HA 0.289 4.929 4.640 -0.001 0.000 0.369 248 D C 1.452 177.929 176.300 0.296 0.000 1.301 248 D CA -0.259 53.885 54.000 0.240 0.000 0.805 248 D CB -0.282 40.688 40.800 0.283 0.000 1.161 248 D HN 0.213 nan 8.370 nan 0.000 0.474 249 G N -0.224 108.711 108.800 0.224 0.000 2.516 249 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.221 249 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.221 249 G C 1.367 176.328 174.900 0.102 0.000 1.107 249 G CA 0.925 46.135 45.100 0.184 0.000 0.747 249 G HN 0.385 nan 8.290 nan 0.000 0.567 250 S N -0.578 115.169 115.700 0.079 0.000 2.522 250 S HA 0.083 4.553 4.470 -0.001 0.000 0.227 250 S C 1.609 176.188 174.600 -0.035 0.000 0.986 250 S CA 0.684 58.895 58.200 0.019 0.000 0.929 250 S CB -0.091 63.120 63.200 0.018 0.000 0.769 250 S HN 0.433 nan 8.310 nan 0.000 0.529 251 K N -0.976 119.392 120.400 -0.054 0.000 2.792 251 K HA 0.246 4.566 4.320 -0.001 0.000 0.207 251 K C -0.588 175.663 176.600 -0.581 0.000 1.103 251 K CA -0.188 55.940 56.287 -0.265 0.000 1.048 251 K CB 0.559 32.892 32.500 -0.278 0.000 0.777 251 K HN 0.372 nan 8.250 nan 0.000 0.468 252 W N -0.210 120.965 121.300 -0.207 0.000 2.166 252 W HA 0.274 4.935 4.660 0.000 0.000 0.196 252 W C -0.090 176.128 176.519 -0.503 0.000 0.895 252 W CA -0.426 56.656 57.345 -0.439 0.000 1.069 252 W CB 0.820 29.798 29.460 -0.802 0.000 0.798 252 W HN -0.150 nan 8.180 nan 0.000 0.647 253 I N 3.300 123.791 120.570 -0.131 0.000 2.352 253 I HA 0.179 4.349 4.170 -0.001 0.000 0.290 253 I C 0.258 176.318 176.117 -0.096 0.000 1.036 253 I CA -0.240 60.990 61.300 -0.118 0.000 1.336 253 I CB 0.182 38.137 38.000 -0.075 0.000 1.407 253 I HN -0.259 nan 8.210 nan 0.000 0.497 254 K N 5.775 126.098 120.400 -0.127 0.000 2.168 254 K HA 0.515 4.834 4.320 -0.001 0.000 0.239 254 K C -0.133 176.354 176.600 -0.189 0.000 0.999 254 K CA -0.831 55.364 56.287 -0.154 0.000 0.900 254 K CB 1.370 33.731 32.500 -0.233 0.000 1.111 254 K HN 0.371 nan 8.250 nan 0.000 0.452 255 Q N 0.873 120.608 119.800 -0.108 0.000 2.306 255 Q HA 0.334 4.673 4.340 -0.001 0.000 0.265 255 Q C -1.151 174.883 176.000 0.057 0.000 1.022 255 Q CA -0.778 55.003 55.803 -0.037 0.000 0.853 255 Q CB 1.778 30.514 28.738 -0.003 0.000 1.327 255 Q HN 0.588 nan 8.270 nan 0.000 0.449 256 Y N 0.914 121.189 120.300 -0.041 0.000 2.373 256 Y HA 0.302 4.852 4.550 -0.000 0.000 0.327 256 Y C -0.901 175.010 175.900 0.019 0.000 1.036 256 Y CA -0.624 57.508 58.100 0.055 0.000 1.265 256 Y CB 1.105 39.616 38.460 0.085 0.000 1.108 256 Y HN 0.608 nan 8.280 nan 0.000 0.471 257 T N 1.924 116.184 114.554 -0.491 0.000 2.882 257 T HA 0.874 5.224 4.350 -0.001 0.000 0.287 257 T C 0.255 174.367 174.700 -0.980 0.000 0.992 257 T CA -0.193 61.560 62.100 -0.578 0.000 1.076 257 T CB 1.631 70.301 68.868 -0.331 0.000 0.961 257 T HN 0.954 nan 8.240 nan 0.000 0.490 258 G N 1.191 109.265 108.800 -1.210 0.000 2.694 258 G HA2 0.612 4.572 3.960 -0.001 0.000 0.290 258 G HA3 0.612 4.572 3.960 -0.001 0.000 0.290 258 G C -1.528 172.635 174.900 -1.229 0.000 1.386 258 G CA -1.007 43.357 45.100 -1.227 0.000 0.872 258 G HN 0.697 nan 8.290 nan 0.000 0.475 259 I N 1.685 121.923 120.570 -0.552 0.000 2.321 259 I HA 0.246 4.415 4.170 -0.001 0.000 0.291 259 I C 0.377 176.582 176.117 0.147 0.000 0.998 259 I CA -1.067 60.111 61.300 -0.202 0.000 1.227 259 I CB 1.308 39.258 38.000 -0.083 0.000 1.368 259 I HN 0.362 nan 8.210 nan 0.000 0.466 260 N N 4.380 123.257 118.700 0.295 0.000 2.492 260 N HA 0.140 4.880 4.740 -0.001 0.000 0.260 260 N C 0.803 176.418 175.510 0.176 0.000 1.215 260 N CA 0.450 53.716 53.050 0.360 0.000 0.923 260 N CB 1.541 40.196 38.487 0.281 0.000 1.092 260 N HN 0.733 nan 8.380 nan 0.000 0.448 261 A N 4.378 127.282 122.820 0.140 0.000 1.840 261 A HA -0.031 4.289 4.320 -0.001 0.000 0.214 261 A C 2.589 180.212 177.584 0.065 0.000 1.198 261 A CA 2.175 54.267 52.037 0.091 0.000 0.608 261 A CB -1.302 17.746 19.000 0.079 0.000 0.839 261 A HN 0.706 nan 8.150 nan 0.000 0.443 262 I N -0.605 119.998 120.570 0.056 0.000 2.163 262 I HA 0.111 4.280 4.170 -0.001 0.000 0.240 262 I C 2.846 178.987 176.117 0.040 0.000 1.081 262 I CA 2.751 64.076 61.300 0.041 0.000 1.353 262 I CB -1.831 36.188 38.000 0.032 0.000 1.054 262 I HN 0.578 nan 8.210 nan 0.000 0.407 263 S N -0.005 115.724 115.700 0.049 0.000 2.522 263 S HA 0.332 4.802 4.470 -0.001 0.000 0.227 263 S C 1.656 176.282 174.600 0.044 0.000 0.986 263 S CA 1.823 60.050 58.200 0.045 0.000 0.929 263 S CB -0.613 62.618 63.200 0.051 0.000 0.769 263 S HN 2.101 nan 8.310 nan 0.000 0.529 264 K N -1.087 119.344 120.400 0.051 0.000 3.257 264 K HA 0.160 4.480 4.320 -0.001 0.000 0.270 264 K C 0.010 176.626 176.600 0.026 0.000 0.984 264 K CA 1.797 58.105 56.287 0.035 0.000 0.739 264 K CB -2.997 29.516 32.500 0.021 0.000 1.351 264 K HN 1.831 nan 8.250 nan 0.000 0.463 265 K N 1.026 121.455 120.400 0.047 0.000 2.427 265 K HA 0.660 4.979 4.320 -0.001 0.000 0.252 265 K C -0.372 176.231 176.600 0.004 0.000 0.931 265 K CA -0.189 56.118 56.287 0.033 0.000 0.793 265 K CB 1.158 33.695 32.500 0.061 0.000 1.211 265 K HN 0.610 nan 8.250 nan 0.000 0.426 266 E N 2.182 122.333 120.200 -0.082 0.000 2.104 266 E HA 0.305 4.654 4.350 -0.001 0.000 0.278 266 E C -0.540 175.960 176.600 -0.168 0.000 1.127 266 E CA -0.364 55.896 56.400 -0.233 0.000 0.897 266 E CB -0.215 29.359 29.700 -0.209 0.000 1.043 266 E HN 0.523 nan 8.360 nan 0.000 0.410 267 F N 0.836 120.751 119.950 -0.057 0.000 2.397 267 F HA 0.530 5.057 4.527 -0.001 0.000 0.331 267 F C 0.157 175.918 175.800 -0.066 0.000 1.090 267 F CA -1.318 56.656 58.000 -0.043 0.000 1.065 267 F CB 1.024 40.012 39.000 -0.019 0.000 1.184 267 F HN 0.063 nan 8.300 nan 0.000 0.499 268 S N 4.518 120.312 115.700 0.157 0.000 2.561 268 S HA 0.810 5.279 4.470 -0.001 0.000 0.303 268 S C -0.730 173.954 174.600 0.141 0.000 1.110 268 S CA -0.724 57.520 58.200 0.072 0.000 1.034 268 S CB 0.996 64.195 63.200 -0.002 0.000 1.010 268 S HN 0.980 nan 8.310 nan 0.000 0.482 269 I N -0.851 119.822 120.570 0.171 0.000 3.067 269 I HA 0.688 4.857 4.170 -0.001 0.000 0.312 269 I C -1.081 175.083 176.117 0.078 0.000 1.073 269 I CA -1.025 60.359 61.300 0.140 0.000 1.016 269 I CB 1.727 39.844 38.000 0.196 0.000 1.227 269 I HN 0.408 nan 8.210 nan 0.000 0.456 270 D N 2.069 122.483 120.400 0.023 0.000 2.181 270 D HA 0.494 5.134 4.640 -0.001 0.000 0.248 270 D C -0.924 175.332 176.300 -0.074 0.000 1.020 270 D CA -0.178 53.802 54.000 -0.034 0.000 0.891 270 D CB 2.926 43.698 40.800 -0.047 0.000 1.187 270 D HN 0.266 nan 8.370 nan 0.000 0.443 271 V N 1.395 121.224 119.914 -0.142 0.000 2.448 271 V HA 0.656 4.776 4.120 -0.001 0.000 0.295 271 V C 0.760 176.787 176.094 -0.112 0.000 1.025 271 V CA -0.276 61.916 62.300 -0.179 0.000 0.859 271 V CB 1.533 33.111 31.823 -0.408 0.000 0.988 271 V HN 0.780 nan 8.190 nan 0.000 0.431 272 G N 1.790 110.549 108.800 -0.067 0.000 3.420 272 G HA2 0.177 4.136 3.960 -0.001 0.000 0.183 272 G HA3 0.177 4.136 3.960 -0.001 0.000 0.183 272 G C 0.596 175.578 174.900 0.138 0.000 1.315 272 G CA -0.058 45.075 45.100 0.055 0.000 0.958 272 G HN 0.522 nan 8.290 nan 0.000 0.745 273 Y N 2.263 122.554 120.300 -0.015 0.000 2.173 273 Y HA -0.270 4.281 4.550 0.000 0.000 0.282 273 Y C 3.100 178.471 175.900 -0.880 0.000 1.192 273 Y CA 1.566 59.280 58.100 -0.643 0.000 1.176 273 Y CB -0.000 38.294 38.460 -0.276 0.000 0.969 273 Y HN 0.456 nan 8.280 nan 0.000 0.519 274 E N 1.585 121.605 120.200 -0.300 0.000 2.160 274 E HA -0.226 4.124 4.350 -0.001 0.000 0.195 274 E C 1.786 178.218 176.600 -0.279 0.000 0.991 274 E CA 1.088 57.303 56.400 -0.308 0.000 0.810 274 E CB -0.579 28.989 29.700 -0.220 0.000 0.742 274 E HN 0.533 nan 8.360 nan 0.000 0.466 275 R N 0.236 120.638 120.500 -0.164 0.000 2.133 275 R HA -0.187 4.153 4.340 -0.001 0.000 0.245 275 R C 2.515 178.665 176.300 -0.250 0.000 1.137 275 R CA 2.594 58.705 56.100 0.018 0.000 0.947 275 R CB -0.674 29.868 30.300 0.403 0.000 0.865 275 R HN 0.467 nan 8.270 nan 0.000 0.437 276 F N -1.850 117.868 119.950 -0.387 0.000 2.714 276 F HA 0.256 4.782 4.527 -0.001 0.000 0.294 276 F C 1.631 177.273 175.800 -0.263 0.000 1.120 276 F CA -0.066 57.595 58.000 -0.565 0.000 1.398 276 F CB -0.331 38.249 39.000 -0.699 0.000 1.120 276 F HN -0.162 nan 8.300 nan 0.000 0.589 277 L N 1.040 121.936 121.223 -0.545 0.000 2.156 277 L HA 0.085 4.425 4.340 -0.001 0.000 0.208 277 L C 2.719 179.708 176.870 0.199 0.000 1.095 277 L CA 1.054 55.850 54.840 -0.074 0.000 0.770 277 L CB -1.166 40.833 42.059 -0.100 0.000 0.914 277 L HN 0.430 nan 8.230 nan 0.000 0.439 278 G N 1.313 110.134 108.800 0.035 0.000 2.552 278 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.216 278 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.216 278 G C -0.760 174.126 174.900 -0.024 0.000 1.240 278 G CA 0.786 45.956 45.100 0.116 0.000 0.796 278 G HN 0.284 nan 8.290 nan 0.000 0.568 279 P HA -0.049 nan 4.420 nan 0.000 0.219 279 P C 1.419 178.772 177.300 0.089 0.000 1.146 279 P CA 1.422 64.357 63.100 -0.276 0.000 0.808 279 P CB 0.062 31.442 31.700 -0.534 0.000 0.779 280 E N 0.592 120.849 120.200 0.095 0.000 2.209 280 E HA -0.184 4.166 4.350 -0.001 0.000 0.196 280 E C 1.692 178.283 176.600 -0.016 0.000 0.993 280 E CA 0.837 57.336 56.400 0.164 0.000 0.819 280 E CB -1.235 28.523 29.700 0.096 0.000 0.745 280 E HN 0.340 nan 8.360 nan 0.000 0.477 281 I N -2.205 118.271 120.570 -0.155 0.000 2.700 281 I HA -0.167 4.003 4.170 -0.001 0.000 0.261 281 I C 1.434 177.408 176.117 -0.238 0.000 1.219 281 I CA 0.788 61.921 61.300 -0.279 0.000 1.463 281 I CB -0.407 37.387 38.000 -0.343 0.000 1.092 281 I HN -0.087 nan 8.210 nan 0.000 0.452 282 F N 1.651 121.437 119.950 -0.274 0.000 2.146 282 F HA -0.021 4.505 4.527 -0.001 0.000 0.298 282 F C 1.882 177.291 175.800 -0.651 0.000 1.096 282 F CA 1.792 59.505 58.000 -0.479 0.000 1.275 282 F CB -0.581 37.973 39.000 -0.745 0.000 1.008 282 F HN 0.023 nan 8.300 nan 0.000 0.480 283 F N -2.396 117.542 119.950 -0.019 0.000 2.664 283 F HA 0.077 4.603 4.527 -0.001 0.000 0.296 283 F C 0.517 175.961 175.800 -0.594 0.000 1.125 283 F CA 0.575 58.398 58.000 -0.295 0.000 1.444 283 F CB -0.537 38.253 39.000 -0.350 0.000 1.114 283 F HN -0.061 nan 8.300 nan 0.000 0.576 284 H N -1.168 117.797 119.070 -0.174 0.000 2.439 284 H HA 0.214 4.769 4.556 -0.001 0.000 0.228 284 H C -2.051 173.106 175.328 -0.286 0.000 1.423 284 H CA -1.522 54.323 56.048 -0.338 0.000 1.386 284 H CB 0.526 29.785 29.762 -0.838 0.000 1.641 284 H HN -0.155 nan 8.280 nan 0.000 0.508 285 P HA -0.273 nan 4.420 nan 0.000 0.217 285 P C 1.466 178.796 177.300 0.050 0.000 1.148 285 P CA 1.463 64.570 63.100 0.011 0.000 0.834 285 P CB 0.287 32.057 31.700 0.117 0.000 0.783 286 E N -1.469 118.786 120.200 0.092 0.000 2.267 286 E HA -0.209 4.141 4.350 -0.001 0.000 0.197 286 E C 1.352 178.073 176.600 0.201 0.000 0.998 286 E CA 0.858 57.337 56.400 0.131 0.000 0.830 286 E CB -1.078 28.704 29.700 0.137 0.000 0.751 286 E HN 0.137 nan 8.360 nan 0.000 0.491 287 F N 1.488 121.379 119.950 -0.098 0.000 2.161 287 F HA -0.052 4.474 4.527 -0.002 0.000 0.300 287 F C 2.373 177.995 175.800 -0.297 0.000 1.089 287 F CA 1.207 59.089 58.000 -0.195 0.000 1.282 287 F CB -0.360 38.460 39.000 -0.299 0.000 1.010 287 F HN 0.239 nan 8.300 nan 0.000 0.485 288 A N -1.781 120.978 122.820 -0.102 0.000 2.141 288 A HA 0.142 4.462 4.320 -0.001 0.000 0.201 288 A C 0.684 178.267 177.584 -0.002 0.000 1.344 288 A CA -0.151 51.812 52.037 -0.124 0.000 0.971 288 A CB -0.237 18.600 19.000 -0.272 0.000 1.035 288 A HN 0.272 nan 8.150 nan 0.000 0.480 289 N N 0.602 119.313 118.700 0.018 0.000 2.476 289 N HA 0.349 5.089 4.740 -0.001 0.000 0.257 289 N C -2.344 173.204 175.510 0.063 0.000 0.970 289 N CA -1.739 51.340 53.050 0.048 0.000 0.938 289 N CB 1.676 40.212 38.487 0.082 0.000 1.144 289 N HN -0.152 nan 8.380 nan 0.000 0.500 290 P HA -0.064 nan 4.420 nan 0.000 0.225 290 P C -0.180 177.149 177.300 0.048 0.000 1.148 290 P CA 0.978 64.103 63.100 0.042 0.000 0.779 290 P CB 0.321 32.040 31.700 0.032 0.000 0.780 291 D N -2.732 117.712 120.400 0.072 0.000 2.423 291 D HA 0.091 4.731 4.640 -0.001 0.000 0.212 291 D C -0.013 176.384 176.300 0.163 0.000 1.060 291 D CA 0.240 54.295 54.000 0.092 0.000 0.872 291 D CB 0.218 41.067 40.800 0.081 0.000 1.012 291 D HN 0.135 nan 8.370 nan 0.000 0.503 292 F N 1.517 121.462 119.950 -0.008 0.000 2.482 292 F HA 0.316 4.844 4.527 0.001 0.000 0.331 292 F C 0.660 176.460 175.800 0.001 0.000 1.115 292 F CA -0.523 57.473 58.000 -0.007 0.000 0.955 292 F CB 1.841 40.830 39.000 -0.018 0.000 1.136 292 F HN -0.260 nan 8.300 nan 0.000 0.452 293 T N 0.722 114.923 114.554 -0.588 0.000 3.332 293 T HA 0.244 4.594 4.350 -0.001 0.000 0.304 293 T C -0.073 174.351 174.700 -0.461 0.000 0.971 293 T CA -0.288 61.594 62.100 -0.363 0.000 0.954 293 T CB -0.316 68.454 68.868 -0.164 0.000 1.175 293 T HN 0.566 nan 8.240 nan 0.000 0.519 294 Q N 2.527 121.784 119.800 -0.904 0.000 2.294 294 Q HA 0.352 4.691 4.340 -0.001 0.000 0.257 294 Q C -2.671 173.184 176.000 -0.242 0.000 0.955 294 Q CA -2.126 53.367 55.803 -0.516 0.000 0.936 294 Q CB 1.293 29.726 28.738 -0.508 0.000 1.188 294 Q HN 0.255 nan 8.270 nan 0.000 0.420 295 P HA -0.028 nan 4.420 nan 0.000 0.269 295 P C 0.466 177.752 177.300 -0.023 0.000 1.209 295 P CA 0.147 63.195 63.100 -0.086 0.000 0.776 295 P CB 0.651 32.297 31.700 -0.090 0.000 0.876 296 I N 2.340 122.883 120.570 -0.045 0.000 2.335 296 I HA -0.311 3.859 4.170 -0.001 0.000 0.251 296 I C 1.715 177.826 176.117 -0.010 0.000 1.129 296 I CA 2.007 63.292 61.300 -0.025 0.000 1.402 296 I CB -0.049 37.854 38.000 -0.162 0.000 1.069 296 I HN 0.352 nan 8.210 nan 0.000 0.424 297 S N -0.312 115.394 115.700 0.011 0.000 2.399 297 S HA -0.212 4.257 4.470 -0.001 0.000 0.231 297 S C 1.813 176.435 174.600 0.037 0.000 1.022 297 S CA 1.224 59.446 58.200 0.036 0.000 0.983 297 S CB -0.479 62.754 63.200 0.055 0.000 0.803 297 S HN 0.588 nan 8.310 nan 0.000 0.480 298 E N 0.773 120.986 120.200 0.022 0.000 2.072 298 E HA -0.043 4.306 4.350 -0.001 0.000 0.190 298 E C 2.126 178.749 176.600 0.039 0.000 0.982 298 E CA 1.115 57.528 56.400 0.023 0.000 0.803 298 E CB -0.236 29.460 29.700 -0.008 0.000 0.755 298 E HN 0.412 nan 8.360 nan 0.000 0.453 299 V N 0.883 120.828 119.914 0.052 0.000 2.343 299 V HA -0.242 3.877 4.120 -0.001 0.000 0.247 299 V C 2.358 178.479 176.094 0.045 0.000 1.051 299 V CA 1.309 63.652 62.300 0.073 0.000 1.036 299 V CB -0.480 31.417 31.823 0.123 0.000 0.654 299 V HN 0.133 nan 8.190 nan 0.000 0.451 300 V N 0.606 120.544 119.914 0.039 0.000 2.295 300 V HA -0.322 3.798 4.120 -0.001 0.000 0.246 300 V C 2.317 178.425 176.094 0.023 0.000 1.049 300 V CA 2.509 64.822 62.300 0.022 0.000 1.024 300 V CB -0.743 31.099 31.823 0.032 0.000 0.648 300 V HN 0.658 nan 8.190 nan 0.000 0.447 301 D N -0.217 120.230 120.400 0.077 0.000 2.123 301 D HA -0.239 4.400 4.640 -0.001 0.000 0.196 301 D C 2.196 178.538 176.300 0.069 0.000 0.992 301 D CA 1.703 55.783 54.000 0.134 0.000 0.833 301 D CB -0.076 40.814 40.800 0.149 0.000 0.954 301 D HN 0.546 nan 8.370 nan 0.000 0.455 302 E N -0.570 119.659 120.200 0.047 0.000 2.038 302 E HA -0.187 4.163 4.350 -0.001 0.000 0.195 302 E C 2.180 178.785 176.600 0.008 0.000 1.000 302 E CA 1.281 57.701 56.400 0.033 0.000 0.803 302 E CB 0.004 29.726 29.700 0.036 0.000 0.750 302 E HN 0.158 nan 8.360 nan 0.000 0.448 303 V N 1.442 121.351 119.914 -0.007 0.000 2.287 303 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 303 V C 2.369 178.422 176.094 -0.068 0.000 1.053 303 V CA 1.907 64.188 62.300 -0.032 0.000 1.027 303 V CB -0.443 31.357 31.823 -0.039 0.000 0.646 303 V HN 0.369 nan 8.190 nan 0.000 0.447 304 I N -0.475 120.018 120.570 -0.129 0.000 2.361 304 I HA -0.222 3.948 4.170 -0.001 0.000 0.251 304 I C 2.596 178.625 176.117 -0.147 0.000 1.133 304 I CA 1.112 62.264 61.300 -0.246 0.000 1.413 304 I CB -0.470 37.147 38.000 -0.639 0.000 1.073 304 I HN 0.344 nan 8.210 nan 0.000 0.424 305 Q N 0.546 120.316 119.800 -0.050 0.000 2.230 305 Q HA -0.087 4.252 4.340 -0.001 0.000 0.202 305 Q C 1.745 177.749 176.000 0.006 0.000 0.963 305 Q CA 0.972 56.784 55.803 0.016 0.000 0.866 305 Q CB -0.395 28.376 28.738 0.056 0.000 0.931 305 Q HN 0.563 nan 8.270 nan 0.000 0.452 306 N N -0.245 118.451 118.700 -0.006 0.000 2.457 306 N HA -0.044 4.696 4.740 -0.001 0.000 0.180 306 N C 0.511 176.018 175.510 -0.005 0.000 1.050 306 N CA 0.175 53.224 53.050 -0.000 0.000 0.906 306 N CB 0.092 38.579 38.487 0.000 0.000 0.968 306 N HN 0.158 nan 8.380 nan 0.000 0.445 307 C N 1.636 120.924 119.300 -0.019 0.000 2.580 307 C HA 0.283 4.743 4.460 -0.001 0.000 0.371 307 C C -1.854 173.134 174.990 -0.004 0.000 1.308 307 C CA -1.191 57.818 59.018 -0.015 0.000 2.428 307 C CB 0.466 28.185 27.740 -0.035 0.000 2.529 307 C HN 0.208 nan 8.230 nan 0.000 0.657 308 P HA -0.022 nan 4.420 nan 0.000 0.263 308 P C 0.802 178.111 177.300 0.015 0.000 1.175 308 P CA 0.316 63.423 63.100 0.012 0.000 0.761 308 P CB 0.253 31.963 31.700 0.016 0.000 0.794 309 I N 3.233 123.816 120.570 0.022 0.000 2.151 309 I HA -0.274 3.895 4.170 -0.001 0.000 0.243 309 I C 1.380 177.517 176.117 0.034 0.000 1.080 309 I CA 1.899 63.217 61.300 0.030 0.000 1.339 309 I CB -0.536 37.483 38.000 0.030 0.000 1.039 309 I HN 0.334 nan 8.210 nan 0.000 0.409 310 D N -0.509 119.909 120.400 0.030 0.000 2.351 310 D HA -0.092 4.547 4.640 -0.001 0.000 0.216 310 D C 1.971 178.291 176.300 0.034 0.000 0.968 310 D CA 0.926 54.945 54.000 0.033 0.000 0.899 310 D CB 0.197 41.014 40.800 0.029 0.000 0.907 310 D HN 0.343 nan 8.370 nan 0.000 0.514 311 V N 0.780 120.710 119.914 0.028 0.000 3.605 311 V HA 0.018 4.137 4.120 -0.001 0.000 0.284 311 V C 0.773 176.870 176.094 0.005 0.000 1.386 311 V CA -0.113 62.200 62.300 0.022 0.000 1.053 311 V CB 0.027 31.862 31.823 0.018 0.000 0.857 311 V HN 0.090 nan 8.190 nan 0.000 0.436 312 R N 0.341 120.845 120.500 0.007 0.000 4.556 312 R HA 0.383 4.722 4.340 -0.001 0.000 0.197 312 R C 0.854 177.218 176.300 0.106 0.000 1.791 312 R CA 0.062 56.147 56.100 -0.026 0.000 1.526 312 R CB -0.077 30.216 30.300 -0.010 0.000 1.410 312 R HN 0.306 nan 8.270 nan 0.000 0.826 313 R N -0.325 120.243 120.500 0.114 0.000 3.080 313 R HA 0.079 4.418 4.340 -0.001 0.000 0.058 313 R C -1.435 174.950 176.300 0.141 0.000 0.799 313 R CA -0.106 56.121 56.100 0.213 0.000 2.610 313 R CB -0.074 30.310 30.300 0.141 0.000 1.404 313 R HN 0.238 nan 8.270 nan 0.000 0.489 314 P HA -0.037 nan 4.420 nan 0.000 0.221 314 P C 1.037 178.371 177.300 0.057 0.000 1.150 314 P CA 0.994 64.133 63.100 0.066 0.000 0.800 314 P CB 0.227 31.957 31.700 0.051 0.000 0.787 315 L N -2.513 118.720 121.223 0.016 0.000 2.023 315 L HA -0.168 4.172 4.340 -0.001 0.000 0.205 315 L C 2.309 179.171 176.870 -0.014 0.000 1.073 315 L CA 1.500 56.316 54.840 -0.041 0.000 0.745 315 L CB -1.035 40.934 42.059 -0.150 0.000 0.900 315 L HN -0.042 nan 8.230 nan 0.000 0.435 316 Y N 0.261 120.577 120.300 0.026 0.000 2.315 316 Y HA -0.276 4.273 4.550 -0.001 0.000 0.288 316 Y C 2.587 178.501 175.900 0.024 0.000 1.154 316 Y CA 1.453 59.566 58.100 0.021 0.000 1.229 316 Y CB -0.337 38.132 38.460 0.016 0.000 0.980 316 Y HN 0.138 nan 8.280 nan 0.000 0.540 317 K N 0.216 120.725 120.400 0.181 0.000 2.365 317 K HA -0.040 4.279 4.320 -0.001 0.000 0.197 317 K C 0.282 176.939 176.600 0.095 0.000 1.042 317 K CA 0.592 56.949 56.287 0.117 0.000 0.987 317 K CB -0.004 32.553 32.500 0.094 0.000 0.779 317 K HN 0.197 nan 8.250 nan 0.000 0.484 318 N N 0.960 119.714 118.700 0.090 0.000 2.765 318 N HA 0.189 4.929 4.740 -0.001 0.000 0.277 318 N C -1.392 174.163 175.510 0.076 0.000 1.750 318 N CA -0.271 52.830 53.050 0.086 0.000 0.827 318 N CB 0.528 39.069 38.487 0.090 0.000 1.200 318 N HN 0.022 nan 8.380 nan 0.000 0.494 319 I N 1.930 122.546 120.570 0.077 0.000 2.325 319 I HA 0.247 4.417 4.170 -0.001 0.000 0.291 319 I C -0.032 176.132 176.117 0.077 0.000 1.019 319 I CA -0.525 60.815 61.300 0.067 0.000 1.302 319 I CB 1.441 39.483 38.000 0.069 0.000 1.401 319 I HN -0.080 nan 8.210 nan 0.000 0.485 320 V N 7.395 127.352 119.914 0.072 0.000 2.815 320 V HA 0.509 4.628 4.120 -0.001 0.000 0.314 320 V C -0.015 176.118 176.094 0.065 0.000 1.064 320 V CA -0.726 61.622 62.300 0.080 0.000 0.952 320 V CB 2.237 34.109 31.823 0.082 0.000 1.020 320 V HN 0.458 nan 8.190 nan 0.000 0.439 321 L N 3.189 124.438 121.223 0.043 0.000 2.334 321 L HA 0.875 5.215 4.340 -0.001 0.000 0.273 321 L C -0.235 176.609 176.870 -0.044 0.000 1.013 321 L CA -0.310 54.528 54.840 -0.004 0.000 0.816 321 L CB 2.063 44.105 42.059 -0.028 0.000 1.278 321 L HN 0.800 nan 8.230 nan 0.000 0.431 322 S N 0.705 116.374 115.700 -0.050 0.000 2.543 322 S HA 0.910 5.379 4.470 -0.001 0.000 0.273 322 S C -0.570 173.998 174.600 -0.054 0.000 1.152 322 S CA -0.115 58.062 58.200 -0.038 0.000 0.910 322 S CB 1.991 65.203 63.200 0.021 0.000 1.105 322 S HN 1.369 nan 8.310 nan 0.000 0.465 323 G N 0.874 109.630 108.800 -0.074 0.000 2.484 323 G HA2 0.410 4.370 3.960 -0.001 0.000 0.685 323 G HA3 0.410 4.370 3.960 -0.001 0.000 0.685 323 G C 0.578 175.382 174.900 -0.161 0.000 1.294 323 G CA -0.123 44.934 45.100 -0.071 0.000 0.879 323 G HN 1.678 nan 8.290 nan 0.000 0.646 324 G N -0.242 108.469 108.800 -0.149 0.000 2.422 324 G HA2 0.031 3.991 3.960 -0.001 0.000 0.218 324 G HA3 0.031 3.991 3.960 -0.001 0.000 0.218 324 G C 1.953 176.679 174.900 -0.290 0.000 1.146 324 G CA 1.943 46.907 45.100 -0.226 0.000 0.769 324 G HN 1.416 nan 8.290 nan 0.000 0.547 325 S N 0.134 115.725 115.700 -0.182 0.000 2.584 325 S HA -0.042 4.428 4.470 -0.001 0.000 0.240 325 S C 2.189 176.596 174.600 -0.321 0.000 0.975 325 S CA 1.451 59.579 58.200 -0.120 0.000 0.949 325 S CB -0.210 63.100 63.200 0.184 0.000 0.761 325 S HN 0.720 nan 8.310 nan 0.000 0.536 326 T N -2.017 112.245 114.554 -0.486 0.000 3.044 326 T HA 0.256 4.605 4.350 -0.001 0.000 0.260 326 T C 1.457 175.909 174.700 -0.414 0.000 1.019 326 T CA -0.236 61.418 62.100 -0.743 0.000 0.921 326 T CB -0.066 68.450 68.868 -0.586 0.000 1.053 326 T HN 0.112 nan 8.240 nan 0.000 0.533 327 M N 0.843 120.202 119.600 -0.401 0.000 2.296 327 M HA 0.234 4.714 4.480 -0.001 0.000 0.265 327 M C -0.015 176.207 176.300 -0.131 0.000 1.064 327 M CA 0.147 55.270 55.300 -0.294 0.000 1.109 327 M CB -1.450 30.931 32.600 -0.364 0.000 1.396 327 M HN 0.232 nan 8.290 nan 0.000 0.430 328 F N 2.266 122.231 119.950 0.026 0.000 2.512 328 F HA -0.054 4.473 4.527 -0.000 0.000 0.406 328 F C 1.334 177.272 175.800 0.230 0.000 0.990 328 F CA 0.212 58.318 58.000 0.176 0.000 1.137 328 F CB -0.600 38.568 39.000 0.279 0.000 0.960 328 F HN 0.091 nan 8.300 nan 0.000 0.533 329 R N 4.156 124.907 120.500 0.418 0.000 2.494 329 R HA -0.122 4.218 4.340 -0.001 0.000 0.291 329 R C 0.403 176.906 176.300 0.339 0.000 0.953 329 R CA 0.745 57.026 56.100 0.301 0.000 1.098 329 R CB -0.007 30.442 30.300 0.248 0.000 0.911 329 R HN 0.806 nan 8.270 nan 0.000 0.407 330 D N 2.462 123.007 120.400 0.242 0.000 3.028 330 D HA -0.285 4.354 4.640 -0.001 0.000 0.207 330 D C 0.590 177.017 176.300 0.212 0.000 1.100 330 D CA 1.364 55.478 54.000 0.190 0.000 0.995 330 D CB -1.332 39.570 40.800 0.170 0.000 1.108 330 D HN 0.583 nan 8.370 nan 0.000 0.421 331 F N 1.378 121.439 119.950 0.185 0.000 2.091 331 F HA -0.111 4.416 4.527 0.000 0.000 0.299 331 F C 2.314 178.201 175.800 0.144 0.000 1.103 331 F CA 2.794 60.926 58.000 0.219 0.000 1.228 331 F CB -0.461 38.663 39.000 0.208 0.000 0.984 331 F HN 0.047 nan 8.300 nan 0.000 0.477 332 G N -0.009 108.906 108.800 0.191 0.000 2.404 332 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.215 332 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.215 332 G C 1.808 176.688 174.900 -0.032 0.000 1.174 332 G CA 0.697 45.827 45.100 0.051 0.000 0.780 332 G HN 0.386 nan 8.290 nan 0.000 0.537 333 R N 0.284 120.782 120.500 -0.004 0.000 2.083 333 R HA -0.145 4.195 4.340 -0.001 0.000 0.237 333 R C 2.581 178.821 176.300 -0.100 0.000 1.137 333 R CA 1.840 57.920 56.100 -0.032 0.000 0.951 333 R CB -0.224 30.072 30.300 -0.006 0.000 0.851 333 R HN 0.274 nan 8.270 nan 0.000 0.434 334 R N 0.923 121.324 120.500 -0.166 0.000 2.092 334 R HA -0.047 4.293 4.340 -0.001 0.000 0.231 334 R C 2.224 178.327 176.300 -0.328 0.000 1.119 334 R CA 1.385 57.281 56.100 -0.339 0.000 0.970 334 R CB -0.806 29.142 30.300 -0.586 0.000 0.864 334 R HN 0.413 nan 8.270 nan 0.000 0.440 335 L N 0.087 121.170 121.223 -0.233 0.000 2.056 335 L HA -0.179 4.161 4.340 -0.001 0.000 0.207 335 L C 2.483 179.306 176.870 -0.079 0.000 1.078 335 L CA 1.869 56.636 54.840 -0.122 0.000 0.749 335 L CB -0.339 41.563 42.059 -0.262 0.000 0.901 335 L HN 0.437 nan 8.230 nan 0.000 0.433 336 Q N -0.283 119.473 119.800 -0.074 0.000 2.084 336 Q HA -0.278 4.062 4.340 -0.001 0.000 0.202 336 Q C 2.368 178.337 176.000 -0.052 0.000 0.978 336 Q CA 1.601 57.381 55.803 -0.038 0.000 0.844 336 Q CB -0.067 28.657 28.738 -0.023 0.000 0.898 336 Q HN 0.389 nan 8.270 nan 0.000 0.426 337 R N 0.148 120.600 120.500 -0.080 0.000 2.082 337 R HA -0.191 4.149 4.340 -0.001 0.000 0.234 337 R C 1.604 177.855 176.300 -0.083 0.000 1.136 337 R CA 2.187 58.236 56.100 -0.085 0.000 0.935 337 R CB -0.250 29.983 30.300 -0.111 0.000 0.842 337 R HN 0.311 nan 8.270 nan 0.000 0.430 338 D N 0.549 120.885 120.400 -0.106 0.000 2.106 338 D HA -0.202 4.438 4.640 -0.001 0.000 0.191 338 D C 1.784 178.060 176.300 -0.039 0.000 0.997 338 D CA 1.110 55.063 54.000 -0.079 0.000 0.834 338 D CB -0.331 40.422 40.800 -0.079 0.000 0.956 338 D HN 0.152 nan 8.370 nan 0.000 0.448 339 L N 0.833 122.044 121.223 -0.020 0.000 2.083 339 L HA -0.126 4.214 4.340 -0.001 0.000 0.209 339 L C 1.872 178.724 176.870 -0.029 0.000 1.083 339 L CA 1.783 56.627 54.840 0.006 0.000 0.752 339 L CB -0.333 41.753 42.059 0.046 0.000 0.899 339 L HN -0.093 nan 8.230 nan 0.000 0.433 340 K N -1.001 119.371 120.400 -0.047 0.000 2.155 340 K HA -0.105 4.215 4.320 -0.001 0.000 0.203 340 K C 2.214 178.773 176.600 -0.067 0.000 1.052 340 K CA 0.862 57.106 56.287 -0.072 0.000 0.948 340 K CB 0.033 32.497 32.500 -0.060 0.000 0.728 340 K HN 0.305 nan 8.250 nan 0.000 0.448 341 R N -0.500 119.968 120.500 -0.054 0.000 2.092 341 R HA -0.054 4.286 4.340 -0.001 0.000 0.231 341 R C 2.157 178.432 176.300 -0.041 0.000 1.119 341 R CA 1.598 57.670 56.100 -0.046 0.000 0.970 341 R CB -0.204 30.070 30.300 -0.043 0.000 0.864 341 R HN 0.164 nan 8.270 nan 0.000 0.440 342 T N 0.536 115.068 114.554 -0.037 0.000 2.668 342 T HA -0.111 4.238 4.350 -0.001 0.000 0.262 342 T C 1.859 176.535 174.700 -0.041 0.000 1.045 342 T CA 1.329 63.413 62.100 -0.026 0.000 1.152 342 T CB -0.327 68.538 68.868 -0.005 0.000 0.864 342 T HN 0.058 nan 8.240 nan 0.000 0.419 343 V N 1.984 121.854 119.914 -0.075 0.000 2.392 343 V HA -0.199 3.921 4.120 -0.001 0.000 0.249 343 V C 1.923 177.952 176.094 -0.108 0.000 1.059 343 V CA 2.101 64.322 62.300 -0.131 0.000 1.051 343 V CB -0.577 31.066 31.823 -0.301 0.000 0.658 343 V HN 0.386 nan 8.190 nan 0.000 0.455 344 D N 0.376 120.722 120.400 -0.089 0.000 2.103 344 D HA -0.035 4.605 4.640 -0.001 0.000 0.199 344 D C 2.271 178.543 176.300 -0.047 0.000 0.978 344 D CA 1.609 55.569 54.000 -0.068 0.000 0.829 344 D CB -0.516 40.248 40.800 -0.059 0.000 0.981 344 D HN 0.535 nan 8.370 nan 0.000 0.464 345 A N 1.058 123.855 122.820 -0.039 0.000 1.917 345 A HA -0.251 4.068 4.320 -0.001 0.000 0.219 345 A C 2.183 179.753 177.584 -0.023 0.000 1.182 345 A CA 1.953 53.974 52.037 -0.027 0.000 0.633 345 A CB -0.568 18.419 19.000 -0.021 0.000 0.819 345 A HN 0.162 nan 8.150 nan 0.000 0.448 346 R N -0.912 119.573 120.500 -0.025 0.000 2.070 346 R HA -0.067 4.272 4.340 -0.001 0.000 0.233 346 R C 1.482 177.771 176.300 -0.019 0.000 1.137 346 R CA 1.495 57.585 56.100 -0.017 0.000 0.945 346 R CB -0.401 29.892 30.300 -0.013 0.000 0.845 346 R HN 0.370 nan 8.270 nan 0.000 0.430 347 L N 1.447 122.652 121.223 -0.030 0.000 2.633 347 L HA -0.034 4.306 4.340 -0.001 0.000 0.235 347 L C 2.085 178.942 176.870 -0.021 0.000 1.163 347 L CA 1.318 56.142 54.840 -0.027 0.000 0.859 347 L CB -0.348 41.688 42.059 -0.039 0.000 0.973 347 L HN 0.202 nan 8.230 nan 0.000 0.451 348 K N -0.561 119.826 120.400 -0.020 0.000 2.067 348 K HA -0.063 4.256 4.320 -0.001 0.000 0.203 348 K C 1.835 178.428 176.600 -0.011 0.000 1.048 348 K CA 0.733 57.010 56.287 -0.016 0.000 0.954 348 K CB 0.062 32.552 32.500 -0.017 0.000 0.737 348 K HN 0.107 nan 8.250 nan 0.000 0.444 349 L N 1.291 122.508 121.223 -0.010 0.000 2.353 349 L HA -0.073 4.266 4.340 -0.001 0.000 0.220 349 L C 2.067 178.934 176.870 -0.005 0.000 1.133 349 L CA 1.231 56.067 54.840 -0.006 0.000 0.798 349 L CB -0.328 41.728 42.059 -0.005 0.000 0.922 349 L HN 0.102 nan 8.230 nan 0.000 0.445 350 S N -1.150 114.546 115.700 -0.006 0.000 2.377 350 S HA -0.135 4.335 4.470 -0.001 0.000 0.223 350 S C 1.930 176.527 174.600 -0.004 0.000 1.030 350 S CA 0.823 59.021 58.200 -0.003 0.000 0.970 350 S CB -0.018 63.180 63.200 -0.004 0.000 0.830 350 S HN 0.521 nan 8.310 nan 0.000 0.473 351 E N 1.185 121.381 120.200 -0.006 0.000 2.072 351 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 351 E C 1.773 178.371 176.600 -0.005 0.000 0.985 351 E CA 1.027 57.423 56.400 -0.006 0.000 0.801 351 E CB 0.024 29.719 29.700 -0.008 0.000 0.750 351 E HN 0.546 nan 8.360 nan 0.000 0.452 352 E N 0.484 120.681 120.200 -0.005 0.000 2.004 352 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 352 E C 1.079 177.678 176.600 -0.003 0.000 0.987 352 E CA 0.130 56.528 56.400 -0.004 0.000 0.822 352 E CB -0.062 29.635 29.700 -0.005 0.000 0.779 352 E HN 0.153 nan 8.360 nan 0.000 0.458 360 P HA 0.175 nan 4.420 nan 0.000 0.275 360 P C -0.649 176.645 177.300 -0.009 0.000 1.227 360 P CA -0.304 62.793 63.100 -0.005 0.000 0.781 360 P CB 0.820 32.516 31.700 -0.006 0.000 0.906 361 K N 3.803 124.199 120.400 -0.006 0.000 2.489 361 K HA 0.079 4.398 4.320 -0.001 0.000 0.278 361 K C -2.000 174.589 176.600 -0.019 0.000 1.000 361 K CA -1.091 55.191 56.287 -0.008 0.000 1.012 361 K CB -0.286 32.214 32.500 -0.001 0.000 0.903 361 K HN 0.296 nan 8.250 nan 0.000 0.485 362 P HA -0.073 nan 4.420 nan 0.000 0.267 362 P C -0.703 176.566 177.300 -0.051 0.000 1.201 362 P CA 0.395 63.471 63.100 -0.040 0.000 0.775 362 P CB 0.372 32.052 31.700 -0.033 0.000 0.854 363 I N 2.006 122.521 120.570 -0.092 0.000 2.312 363 I HA 0.129 4.298 4.170 -0.001 0.000 0.290 363 I C 0.460 176.509 176.117 -0.114 0.000 1.008 363 I CA -0.547 60.674 61.300 -0.131 0.000 1.226 363 I CB 0.885 38.712 38.000 -0.289 0.000 1.371 363 I HN 0.241 nan 8.210 nan 0.000 0.468 364 D N 7.079 127.451 120.400 -0.048 0.000 2.338 364 D HA 0.150 4.790 4.640 -0.001 0.000 0.255 364 D C -0.663 175.641 176.300 0.007 0.000 1.237 364 D CA 0.023 54.014 54.000 -0.016 0.000 0.883 364 D CB 0.974 41.782 40.800 0.015 0.000 1.087 364 D HN 0.065 nan 8.370 nan 0.000 0.485 365 V N 5.327 125.233 119.914 -0.013 0.000 2.347 365 V HA 0.303 4.422 4.120 -0.001 0.000 0.280 365 V C 0.167 176.288 176.094 0.044 0.000 1.021 365 V CA -0.525 61.794 62.300 0.033 0.000 0.847 365 V CB 1.259 33.074 31.823 -0.014 0.000 0.990 365 V HN 0.498 nan 8.190 nan 0.000 0.444 366 Q N 3.241 123.085 119.800 0.073 0.000 2.323 366 Q HA 0.627 4.966 4.340 -0.001 0.000 0.271 366 Q C -1.680 174.359 176.000 0.066 0.000 1.048 366 Q CA -0.511 55.327 55.803 0.058 0.000 0.792 366 Q CB 2.836 31.609 28.738 0.058 0.000 1.280 366 Q HN 0.570 nan 8.270 nan 0.000 0.441 367 V N 4.968 124.914 119.914 0.052 0.000 2.378 367 V HA 0.379 4.499 4.120 -0.001 0.000 0.288 367 V C -0.153 175.978 176.094 0.061 0.000 1.016 367 V CA -0.699 61.635 62.300 0.057 0.000 0.840 367 V CB 1.400 33.247 31.823 0.040 0.000 0.994 367 V HN 0.673 nan 8.190 nan 0.000 0.431 368 I N 4.898 125.514 120.570 0.077 0.000 2.428 368 I HA 0.474 4.644 4.170 -0.001 0.000 0.289 368 I C 0.579 176.736 176.117 0.067 0.000 1.019 368 I CA 0.229 61.581 61.300 0.087 0.000 1.351 368 I CB 1.529 39.606 38.000 0.127 0.000 1.412 368 I HN 0.754 nan 8.210 nan 0.000 0.513 369 T N 3.585 118.161 114.554 0.037 0.000 2.893 369 T HA 0.715 5.064 4.350 -0.001 0.000 0.293 369 T C -0.565 174.093 174.700 -0.071 0.000 1.027 369 T CA -0.739 61.320 62.100 -0.067 0.000 0.988 369 T CB 2.470 71.306 68.868 -0.053 0.000 1.043 369 T HN 0.786 nan 8.240 nan 0.000 0.461 370 H N 0.136 119.128 119.070 -0.131 0.000 2.933 370 H HA 0.415 4.971 4.556 -0.001 0.000 0.310 370 H C -0.221 174.945 175.328 -0.269 0.000 1.351 370 H CA -0.795 55.123 56.048 -0.218 0.000 1.137 370 H CB 0.598 30.290 29.762 -0.117 0.000 1.853 370 H HN 0.624 nan 8.280 nan 0.000 0.539 371 H N 0.398 119.523 119.070 0.092 0.000 2.495 371 H HA 0.052 4.607 4.556 -0.000 0.000 0.287 371 H C 0.941 176.245 175.328 -0.041 0.000 1.033 371 H CA 0.863 56.901 56.048 -0.016 0.000 1.307 371 H CB 0.441 30.184 29.762 -0.032 0.000 1.401 371 H HN 0.333 nan 8.280 nan 0.000 0.555 372 M N 1.011 120.733 119.600 0.204 0.000 2.631 372 M HA 0.091 4.571 4.480 -0.001 0.000 0.241 372 M C 1.333 177.676 176.300 0.072 0.000 1.255 372 M CA 0.093 55.385 55.300 -0.014 0.000 0.983 372 M CB -0.127 32.106 32.600 -0.612 0.000 1.580 372 M HN 0.217 nan 8.290 nan 0.000 0.464 373 Q N -0.123 119.595 119.800 -0.137 0.000 2.172 373 Q HA -0.073 4.267 4.340 -0.001 0.000 0.200 373 Q C 2.114 177.993 176.000 -0.202 0.000 0.964 373 Q CA 0.802 56.464 55.803 -0.236 0.000 0.855 373 Q CB 0.070 28.558 28.738 -0.416 0.000 0.918 373 Q HN 0.320 nan 8.270 nan 0.000 0.444 374 R N 0.487 120.797 120.500 -0.317 0.000 2.091 374 R HA -0.133 4.207 4.340 -0.001 0.000 0.238 374 R C 0.315 176.272 176.300 -0.571 0.000 1.136 374 R CA 1.615 57.375 56.100 -0.567 0.000 0.959 374 R CB -0.158 29.604 30.300 -0.897 0.000 0.856 374 R HN 0.383 nan 8.270 nan 0.000 0.437 375 Y N -0.992 119.334 120.300 0.042 0.000 2.669 375 Y HA 0.368 4.918 4.550 -0.000 0.000 0.302 375 Y C 1.303 177.345 175.900 0.236 0.000 1.000 375 Y CA -0.175 58.003 58.100 0.130 0.000 1.222 375 Y CB 0.442 38.976 38.460 0.123 0.000 1.209 375 Y HN 0.034 nan 8.280 nan 0.000 0.571 376 A N -0.035 122.941 122.820 0.260 0.000 1.892 376 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 376 A C 2.154 179.903 177.584 0.276 0.000 1.188 376 A CA 2.341 54.551 52.037 0.288 0.000 0.631 376 A CB -0.825 18.302 19.000 0.210 0.000 0.822 376 A HN 0.367 nan 8.150 nan 0.000 0.447 377 V N -2.416 117.630 119.914 0.219 0.000 2.295 377 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 377 V C 2.180 178.367 176.094 0.156 0.000 1.049 377 V CA 2.029 64.418 62.300 0.147 0.000 1.024 377 V CB -0.893 31.012 31.823 0.136 0.000 0.648 377 V HN 0.862 nan 8.190 nan 0.000 0.447 378 W N -0.185 121.185 121.300 0.116 0.000 2.388 378 W HA -0.188 4.472 4.660 -0.001 0.000 0.294 378 W C 2.279 178.834 176.519 0.061 0.000 1.212 378 W CA 1.461 58.847 57.345 0.069 0.000 1.271 378 W CB -0.332 29.166 29.460 0.064 0.000 1.126 378 W HN 0.309 nan 8.180 nan 0.000 0.535 379 F N 1.021 121.127 119.950 0.260 0.000 2.102 379 F HA -0.045 4.482 4.527 -0.001 0.000 0.298 379 F C 2.279 177.982 175.800 -0.162 0.000 1.105 379 F CA 2.633 60.696 58.000 0.105 0.000 1.239 379 F CB -1.012 38.096 39.000 0.179 0.000 0.991 379 F HN -0.115 nan 8.300 nan 0.000 0.474 380 G N -0.452 108.235 108.800 -0.189 0.000 2.418 380 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.217 380 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.217 380 G C 1.926 176.535 174.900 -0.486 0.000 1.158 380 G CA 0.702 45.569 45.100 -0.388 0.000 0.771 380 G HN 0.645 nan 8.290 nan 0.000 0.545 381 G N 0.330 108.866 108.800 -0.439 0.000 2.418 381 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.217 381 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.217 381 G C 2.101 176.594 174.900 -0.678 0.000 1.158 381 G CA 1.616 46.424 45.100 -0.487 0.000 0.771 381 G HN 0.514 nan 8.290 nan 0.000 0.545 382 S N -0.291 114.844 115.700 -0.943 0.000 2.368 382 S HA -0.101 4.369 4.470 -0.001 0.000 0.225 382 S C 2.498 176.719 174.600 -0.630 0.000 1.030 382 S CA 1.528 59.164 58.200 -0.941 0.000 0.999 382 S CB -0.245 62.203 63.200 -1.254 0.000 0.844 382 S HN 0.174 nan 8.310 nan 0.000 0.459 383 M N 0.828 120.024 119.600 -0.674 0.000 2.175 383 M HA 0.062 4.542 4.480 -0.001 0.000 0.264 383 M C 2.122 178.233 176.300 -0.315 0.000 1.063 383 M CA 1.193 56.197 55.300 -0.494 0.000 1.119 383 M CB -1.446 30.790 32.600 -0.606 0.000 1.377 383 M HN 0.358 nan 8.290 nan 0.000 0.415 384 L N -0.498 120.518 121.223 -0.345 0.000 2.156 384 L HA -0.051 4.289 4.340 -0.001 0.000 0.208 384 L C 2.433 179.204 176.870 -0.164 0.000 1.095 384 L CA 0.760 55.497 54.840 -0.171 0.000 0.770 384 L CB -0.725 41.164 42.059 -0.285 0.000 0.914 384 L HN 0.219 nan 8.230 nan 0.000 0.439 385 A N -0.493 121.992 122.820 -0.558 0.000 2.235 385 A HA -0.053 4.266 4.320 -0.001 0.000 0.208 385 A C 1.941 179.211 177.584 -0.523 0.000 1.172 385 A CA 1.077 52.430 52.037 -1.140 0.000 0.786 385 A CB -0.370 17.825 19.000 -1.342 0.000 0.804 385 A HN 0.441 nan 8.150 nan 0.000 0.479 386 S N -0.381 115.177 115.700 -0.238 0.000 2.574 386 S HA 0.260 4.730 4.470 -0.001 0.000 0.242 386 S C 0.415 175.041 174.600 0.043 0.000 0.982 386 S CA 0.214 58.381 58.200 -0.055 0.000 0.977 386 S CB -0.800 62.349 63.200 -0.085 0.000 0.814 386 S HN 0.582 nan 8.310 nan 0.000 0.464 387 T N -2.038 112.577 114.554 0.101 0.000 2.908 387 T HA 0.600 4.950 4.350 -0.001 0.000 0.290 387 T C -2.551 172.276 174.700 0.213 0.000 1.034 387 T CA -1.978 60.206 62.100 0.139 0.000 1.010 387 T CB 1.662 70.623 68.868 0.155 0.000 1.068 387 T HN -0.211 nan 8.240 nan 0.000 0.481 388 P HA -0.103 nan 4.420 nan 0.000 0.216 388 P C 1.599 178.941 177.300 0.070 0.000 1.153 388 P CA 0.913 64.081 63.100 0.113 0.000 0.858 388 P CB 0.139 31.856 31.700 0.029 0.000 0.789 389 E N -1.376 118.833 120.200 0.014 0.000 2.086 389 E HA -0.235 4.115 4.350 -0.001 0.000 0.200 389 E C 1.836 178.126 176.600 -0.518 0.000 1.012 389 E CA 1.191 57.502 56.400 -0.148 0.000 0.812 389 E CB -0.752 28.961 29.700 0.022 0.000 0.743 389 E HN 0.223 nan 8.360 nan 0.000 0.453 390 F N 0.782 120.310 119.950 -0.703 0.000 2.087 390 F HA -0.291 4.236 4.527 -0.001 0.000 0.299 390 F C 1.979 177.345 175.800 -0.723 0.000 1.100 390 F CA 1.616 59.017 58.000 -0.999 0.000 1.226 390 F CB -0.668 37.976 39.000 -0.593 0.000 0.983 390 F HN 0.042 nan 8.300 nan 0.000 0.479 391 Y N 0.445 120.464 120.300 -0.468 0.000 2.352 391 Y HA -0.190 4.360 4.550 -0.000 0.000 0.292 391 Y C 2.527 178.208 175.900 -0.365 0.000 1.136 391 Y CA 1.629 59.431 58.100 -0.497 0.000 1.227 391 Y CB -0.721 37.508 38.460 -0.385 0.000 0.991 391 Y HN 0.240 nan 8.280 nan 0.000 0.545 392 Q N -0.546 119.114 119.800 -0.234 0.000 2.083 392 Q HA -0.108 4.231 4.340 -0.001 0.000 0.198 392 Q C 2.361 178.217 176.000 -0.240 0.000 0.969 392 Q CA 1.879 57.577 55.803 -0.175 0.000 0.838 392 Q CB -0.255 28.400 28.738 -0.137 0.000 0.900 392 Q HN 0.516 nan 8.270 nan 0.000 0.436 393 V N -2.200 117.460 119.914 -0.423 0.000 3.041 393 V HA 0.020 4.140 4.120 -0.001 0.000 0.260 393 V C 1.155 177.019 176.094 -0.383 0.000 1.105 393 V CA -0.174 61.907 62.300 -0.366 0.000 1.125 393 V CB -0.724 30.860 31.823 -0.398 0.000 0.730 393 V HN 0.209 nan 8.190 nan 0.000 0.479 394 C N 1.552 120.561 119.300 -0.485 0.000 2.679 394 C HA 0.268 4.727 4.460 -0.001 0.000 0.417 394 C C 0.711 175.575 174.990 -0.210 0.000 1.302 394 C CA -0.005 58.819 59.018 -0.322 0.000 1.973 394 C CB -1.025 26.507 27.740 -0.346 0.000 2.715 394 C HN 0.664 nan 8.230 nan 0.000 0.628 395 H N 0.616 119.760 119.070 0.124 0.000 2.527 395 H HA 0.384 4.939 4.556 -0.001 0.000 0.321 395 H C 0.746 176.168 175.328 0.156 0.000 1.087 395 H CA 0.066 56.197 56.048 0.139 0.000 1.337 395 H CB 0.804 30.672 29.762 0.176 0.000 1.440 395 H HN 0.748 nan 8.280 nan 0.000 0.490 396 T N -0.432 114.240 114.554 0.198 0.000 2.874 396 T HA 0.083 4.432 4.350 -0.001 0.000 0.281 396 T C 1.471 176.203 174.700 0.053 0.000 0.994 396 T CA -0.989 61.185 62.100 0.125 0.000 1.015 396 T CB 1.326 70.261 68.868 0.112 0.000 1.028 396 T HN 0.536 nan 8.240 nan 0.000 0.523 397 K N 0.778 121.231 120.400 0.090 0.000 2.063 397 K HA -0.080 4.240 4.320 -0.001 0.000 0.208 397 K C 2.240 178.811 176.600 -0.049 0.000 1.048 397 K CA 1.690 57.976 56.287 -0.002 0.000 0.928 397 K CB -0.373 32.210 32.500 0.138 0.000 0.713 397 K HN 0.709 nan 8.250 nan 0.000 0.442 398 K N 0.128 120.536 120.400 0.012 0.000 2.026 398 K HA -0.162 4.158 4.320 -0.001 0.000 0.208 398 K C 1.280 177.869 176.600 -0.019 0.000 1.048 398 K CA 1.934 58.227 56.287 0.010 0.000 0.929 398 K CB -0.139 32.382 32.500 0.034 0.000 0.713 398 K HN 0.211 nan 8.250 nan 0.000 0.439 399 D N -0.367 120.027 120.400 -0.010 0.000 2.144 399 D HA -0.181 4.459 4.640 -0.001 0.000 0.200 399 D C 1.713 177.950 176.300 -0.104 0.000 0.978 399 D CA 0.959 54.946 54.000 -0.022 0.000 0.833 399 D CB -0.243 40.588 40.800 0.051 0.000 0.961 399 D HN 0.312 nan 8.370 nan 0.000 0.470 400 Y N 1.658 121.760 120.300 -0.330 0.000 2.242 400 Y HA -0.140 4.410 4.550 -0.001 0.000 0.291 400 Y C 2.149 177.865 175.900 -0.306 0.000 1.137 400 Y CA 1.523 59.337 58.100 -0.478 0.000 1.181 400 Y CB 0.110 37.883 38.460 -1.145 0.000 0.989 400 Y HN -0.100 nan 8.280 nan 0.000 0.527 401 E N -0.301 119.832 120.200 -0.111 0.000 2.152 401 E HA -0.151 4.199 4.350 -0.001 0.000 0.192 401 E C 1.907 178.431 176.600 -0.126 0.000 0.983 401 E CA 1.269 57.616 56.400 -0.088 0.000 0.818 401 E CB 0.064 29.765 29.700 0.002 0.000 0.758 401 E HN 0.592 nan 8.360 nan 0.000 0.467 402 E N -0.318 119.815 120.200 -0.111 0.000 2.190 402 E HA 0.017 4.366 4.350 -0.001 0.000 0.191 402 E C 1.686 178.215 176.600 -0.119 0.000 0.978 402 E CA 0.530 56.875 56.400 -0.091 0.000 0.839 402 E CB 0.382 30.050 29.700 -0.053 0.000 0.787 402 E HN 0.228 nan 8.360 nan 0.000 0.473 403 I N -0.718 119.757 120.570 -0.158 0.000 3.339 403 I HA 0.228 4.398 4.170 -0.001 0.000 0.285 403 I C 0.923 176.897 176.117 -0.238 0.000 1.201 403 I CA 0.283 61.486 61.300 -0.162 0.000 1.434 403 I CB 0.759 38.681 38.000 -0.129 0.000 1.152 403 I HN 0.095 nan 8.210 nan 0.000 0.443 404 G N 1.650 110.216 108.800 -0.390 0.000 2.497 404 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.686 404 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.686 404 G C -2.483 172.034 174.900 -0.637 0.000 1.288 404 G CA -0.441 44.339 45.100 -0.534 0.000 0.899 404 G HN -0.094 nan 8.290 nan 0.000 0.608 405 P HA -0.058 nan 4.420 nan 0.000 0.231 405 P C 1.745 178.969 177.300 -0.125 0.000 1.158 405 P CA 1.751 64.707 63.100 -0.239 0.000 0.763 405 P CB -0.050 31.650 31.700 -0.000 0.000 0.805 406 S N 0.519 116.112 115.700 -0.179 0.000 2.453 406 S HA -0.123 4.347 4.470 -0.001 0.000 0.231 406 S C 2.057 176.573 174.600 -0.140 0.000 1.005 406 S CA 0.650 58.769 58.200 -0.135 0.000 0.949 406 S CB -1.565 61.560 63.200 -0.126 0.000 0.774 406 S HN 0.312 nan 8.310 nan 0.000 0.510 407 I N -0.864 119.585 120.570 -0.201 0.000 2.614 407 I HA 0.006 4.176 4.170 -0.001 0.000 0.258 407 I C 1.829 177.647 176.117 -0.499 0.000 1.189 407 I CA 0.713 61.824 61.300 -0.315 0.000 1.462 407 I CB -1.031 36.745 38.000 -0.373 0.000 1.092 407 I HN 0.259 nan 8.210 nan 0.000 0.442 408 C N 1.090 120.234 119.300 -0.260 0.000 2.539 408 C HA 0.147 4.607 4.460 -0.001 0.000 0.271 408 C C 2.736 177.714 174.990 -0.020 0.000 1.412 408 C CA 0.115 59.071 59.018 -0.104 0.000 1.729 408 C CB -1.701 26.106 27.740 0.111 0.000 1.739 408 C HN 0.481 nan 8.230 nan 0.000 0.570 409 R N -0.213 120.267 120.500 -0.033 0.000 2.115 409 R HA -0.054 4.285 4.340 -0.001 0.000 0.230 409 R C 0.628 176.993 176.300 0.108 0.000 1.111 409 R CA 0.930 57.041 56.100 0.019 0.000 0.976 409 R CB -0.118 30.181 30.300 -0.001 0.000 0.870 409 R HN 0.590 nan 8.270 nan 0.000 0.445 410 H N 0.062 119.154 119.070 0.035 0.000 2.529 410 H HA 0.328 4.883 4.556 -0.001 0.000 0.348 410 H C -1.229 174.238 175.328 0.232 0.000 1.079 410 H CA -0.806 55.311 56.048 0.116 0.000 1.198 410 H CB 0.848 30.674 29.762 0.107 0.000 1.521 410 H HN -0.095 nan 8.280 nan 0.000 0.514 411 N N 6.730 125.172 118.700 -0.429 0.000 2.623 411 N HA 0.198 4.938 4.740 -0.001 0.000 0.256 411 N C -2.797 172.543 175.510 -0.282 0.000 1.045 411 N CA -1.476 51.393 53.050 -0.302 0.000 0.863 411 N CB 1.891 40.050 38.487 -0.547 0.000 1.182 411 N HN 0.493 nan 8.380 nan 0.000 0.523 412 P HA -0.089 nan 4.420 nan 0.000 0.261 412 P C 0.190 177.688 177.300 0.330 0.000 1.173 412 P CA 0.103 63.305 63.100 0.169 0.000 0.760 412 P CB 0.744 32.581 31.700 0.229 0.000 0.783 413 V N 5.522 125.568 119.914 0.220 0.000 2.834 413 V HA 0.592 4.712 4.120 -0.001 0.000 0.301 413 V C -0.210 176.042 176.094 0.263 0.000 1.066 413 V CA 0.233 62.611 62.300 0.130 0.000 1.052 413 V CB -0.201 31.487 31.823 -0.225 0.000 1.021 413 V HN 0.559 nan 8.190 nan 0.000 0.480 414 F N 2.273 122.251 119.950 0.048 0.000 2.745 414 F HA 0.863 5.390 4.527 -0.000 0.000 0.316 414 F C 0.517 176.376 175.800 0.098 0.000 1.155 414 F CA -0.179 57.852 58.000 0.053 0.000 0.937 414 F CB 1.332 40.336 39.000 0.006 0.000 1.361 414 F HN 0.947 nan 8.300 nan 0.000 0.472 415 G N -0.015 108.906 108.800 0.201 0.000 2.218 415 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.216 415 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.216 415 G C 0.154 175.141 174.900 0.145 0.000 0.994 415 G CA 0.191 45.398 45.100 0.178 0.000 0.637 415 G HN 0.928 nan 8.290 nan 0.000 0.505 416 V N 1.380 121.355 119.914 0.102 0.000 2.543 416 V HA 0.417 4.537 4.120 -0.001 0.000 0.232 416 V C 1.757 177.826 176.094 -0.041 0.000 1.087 416 V CA 1.190 63.474 62.300 -0.027 0.000 1.113 416 V CB -0.252 31.598 31.823 0.045 0.000 0.779 416 V HN 0.324 nan 8.190 nan 0.000 0.495 417 M N 1.376 120.988 119.600 0.019 0.000 2.217 417 M HA 0.390 4.870 4.480 -0.001 0.000 0.352 417 M C -0.002 176.313 176.300 0.024 0.000 1.376 417 M CA 1.158 56.469 55.300 0.017 0.000 1.107 417 M CB 0.257 32.882 32.600 0.042 0.000 1.723 417 M HN 0.559 nan 8.290 nan 0.000 0.461 418 S N 0.000 115.702 115.700 0.004 0.000 2.498 418 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 418 S CA 0.000 58.205 58.200 0.008 0.000 1.107 418 S CB 0.000 63.213 63.200 0.021 0.000 0.593 418 S HN 0.000 nan 8.310 nan 0.000 0.517