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 2gls_1_B DATA FIRST_RESID 1 DATA SEQUENCE SAEHVLTMLN EHEVKFVDLR FTDTKGKEQH VTIPAHQVNA EFFEEGKMFD DATA SEQUENCE GSSIGGWKGI NESDMVLMPD ASTAVIDPFF ADSTLIIRCD ILEPGTLQGY DATA SEQUENCE DRDPRSIAKR AEDYLRATGI ADTVLFGPEP EFFLFDDIRF GASISGSHVA DATA SEQUENCE IDDIEGAWNS STKYEGGNKG HRPGVKGGYF PVPPVDSAQD IRSEMCLVME DATA SEQUENCE QMGLVVEAHH HEVATAGQNE VATRFNTMTK KADEIQIYKY VVHNVAHRFG DATA SEQUENCE KTATFMPKPM FGDNGSGMHC HMSLAKNGTN LFSGDKYAGL SEQALYYIGG DATA SEQUENCE VIKHAKAINA LANPTTNSYK RLVPGYEAPV MLAYSARNRS ASIRIPVVAS DATA SEQUENCE PKARRIEVRF PDPAANPYLC FAALLMAGLD GIKNKIHPGE PMDKNLYDLP DATA SEQUENCE PEEAKEIPQV AGSLEEALNA LDLDREFLKA GGVFTDEAID AYIALRREED DATA SEQUENCE DRVRMTPHPV EFELYYSV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.545 174.600 -0.092 0.000 1.055 1 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 1 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 2 A N 1.214 123.843 122.820 -0.319 0.000 1.872 2 A HA 0.097 4.411 4.320 -0.009 0.000 0.214 2 A C 1.803 179.145 177.584 -0.403 0.000 1.187 2 A CA 1.759 53.321 52.037 -0.791 0.000 0.614 2 A CB -1.249 17.109 19.000 -1.069 0.000 0.826 2 A HN 0.813 nan 8.150 nan 0.000 0.442 3 E N -0.214 119.855 120.200 -0.217 0.000 2.136 3 E HA -0.287 4.057 4.350 -0.009 0.000 0.202 3 E C 1.725 178.289 176.600 -0.060 0.000 1.019 3 E CA 1.991 58.332 56.400 -0.098 0.000 0.819 3 E CB -0.682 28.994 29.700 -0.039 0.000 0.739 3 E HN 0.856 nan 8.360 nan 0.000 0.458 4 H N 0.513 119.507 119.070 -0.127 0.000 2.267 4 H HA -0.046 4.504 4.556 -0.009 0.000 0.302 4 H C 2.223 177.512 175.328 -0.064 0.000 1.056 4 H CA 1.963 57.962 56.048 -0.081 0.000 1.269 4 H CB -0.613 29.108 29.762 -0.068 0.000 1.385 4 H HN -0.061 nan 8.280 nan 0.000 0.501 5 V N 0.954 120.778 119.914 -0.150 0.000 2.257 5 V HA -0.371 3.744 4.120 -0.009 0.000 0.257 5 V C 2.808 178.799 176.094 -0.171 0.000 1.077 5 V CA 2.004 64.220 62.300 -0.139 0.000 1.063 5 V CB -0.885 30.873 31.823 -0.108 0.000 0.664 5 V HN 0.433 nan 8.190 nan 0.000 0.450 6 L N 0.291 121.409 121.223 -0.175 0.000 1.997 6 L HA -0.294 4.041 4.340 -0.009 0.000 0.227 6 L C 2.829 179.632 176.870 -0.112 0.000 1.087 6 L CA 3.236 58.012 54.840 -0.107 0.000 0.797 6 L CB -1.918 40.069 42.059 -0.120 0.000 0.902 6 L HN 0.794 nan 8.230 nan 0.000 0.441 7 T N -2.392 112.053 114.554 -0.181 0.000 2.502 7 T HA -0.377 3.967 4.350 -0.009 0.000 0.258 7 T C 1.909 176.519 174.700 -0.150 0.000 1.146 7 T CA 2.199 64.203 62.100 -0.160 0.000 1.208 7 T CB -0.665 68.127 68.868 -0.126 0.000 0.864 7 T HN 0.283 nan 8.240 nan 0.000 0.402 8 M N 0.103 119.549 119.600 -0.257 0.000 2.211 8 M HA -0.217 4.257 4.480 -0.009 0.000 0.244 8 M C 2.089 178.436 176.300 0.078 0.000 1.077 8 M CA 2.034 57.289 55.300 -0.074 0.000 1.053 8 M CB -0.517 31.999 32.600 -0.140 0.000 1.347 8 M HN 0.351 nan 8.290 nan 0.000 0.395 9 L N 0.516 121.743 121.223 0.005 0.000 2.079 9 L HA -0.256 4.078 4.340 -0.009 0.000 0.210 9 L C 2.008 178.897 176.870 0.030 0.000 1.081 9 L CA 1.952 56.814 54.840 0.036 0.000 0.752 9 L CB -1.183 40.895 42.059 0.031 0.000 0.896 9 L HN 0.492 nan 8.230 nan 0.000 0.433 10 N N -1.567 117.129 118.700 -0.006 0.000 2.432 10 N HA -0.101 4.634 4.740 -0.009 0.000 0.174 10 N C 1.606 177.081 175.510 -0.059 0.000 1.037 10 N CA 0.204 53.240 53.050 -0.023 0.000 0.892 10 N CB 0.066 38.536 38.487 -0.029 0.000 1.049 10 N HN 0.140 nan 8.380 nan 0.000 0.442 11 E N 1.447 121.590 120.200 -0.094 0.000 2.136 11 E HA -0.189 4.155 4.350 -0.009 0.000 0.202 11 E C 1.176 177.544 176.600 -0.387 0.000 1.019 11 E CA 1.570 57.810 56.400 -0.267 0.000 0.819 11 E CB -0.216 29.304 29.700 -0.301 0.000 0.739 11 E HN 0.578 nan 8.360 nan 0.000 0.458 12 H N -2.457 116.595 119.070 -0.029 0.000 2.827 12 H HA 0.213 4.763 4.556 -0.009 0.000 0.269 12 H C 0.739 176.055 175.328 -0.020 0.000 1.031 12 H CA 0.623 56.659 56.048 -0.021 0.000 1.202 12 H CB 1.272 31.023 29.762 -0.018 0.000 1.511 12 H HN -0.028 nan 8.280 nan 0.000 0.517 13 E N -0.083 120.156 120.200 0.064 0.000 3.859 13 E HA -0.220 4.124 4.350 -0.009 0.000 0.180 13 E C 0.368 176.980 176.600 0.020 0.000 1.098 13 E CA 1.350 57.767 56.400 0.028 0.000 2.483 13 E CB -1.115 28.603 29.700 0.030 0.000 1.694 13 E HN 0.219 nan 8.360 nan 0.000 0.488 14 V N 0.919 120.850 119.914 0.029 0.000 3.855 14 V HA -0.002 4.112 4.120 -0.009 0.000 0.547 14 V C -1.021 175.030 176.094 -0.072 0.000 0.694 14 V CA 1.844 64.143 62.300 -0.001 0.000 2.115 14 V CB 0.147 31.986 31.823 0.026 0.000 2.500 14 V HN 0.899 nan 8.190 nan 0.000 0.522 15 K N 4.416 124.732 120.400 -0.141 0.000 2.578 15 K HA 0.718 5.032 4.320 -0.009 0.000 0.269 15 K C -0.528 175.925 176.600 -0.245 0.000 0.941 15 K CA -0.094 55.948 56.287 -0.409 0.000 0.847 15 K CB 0.748 32.741 32.500 -0.846 0.000 1.397 15 K HN 1.898 nan 8.250 nan 0.000 0.422 16 F N -1.163 118.792 119.950 0.008 0.000 2.183 16 F HA -0.199 4.323 4.527 -0.009 0.000 0.318 16 F C -0.515 175.312 175.800 0.046 0.000 1.287 16 F CA -0.505 57.521 58.000 0.044 0.000 0.912 16 F CB -0.492 38.626 39.000 0.198 0.000 4.135 16 F HN 0.458 nan 8.300 nan 0.000 0.138 17 V N 2.756 122.821 119.914 0.252 0.000 2.739 17 V HA 0.507 4.622 4.120 -0.009 0.000 0.293 17 V C -0.992 175.188 176.094 0.143 0.000 1.199 17 V CA 0.484 62.919 62.300 0.227 0.000 0.931 17 V CB 1.546 33.508 31.823 0.231 0.000 1.052 17 V HN 1.082 nan 8.190 nan 0.000 0.441 18 D N 5.379 125.652 120.400 -0.212 0.000 2.192 18 D HA -0.015 4.619 4.640 -0.009 0.000 0.054 18 D C 0.332 175.920 176.300 -1.186 0.000 1.440 18 D CA 0.352 53.569 54.000 -1.305 0.000 1.003 18 D CB -0.058 40.221 40.800 -0.870 0.000 2.941 18 D HN 1.389 nan 8.370 nan 0.000 0.201 19 L N 3.257 124.050 121.223 -0.717 0.000 3.819 19 L HA 0.022 4.356 4.340 -0.009 0.000 0.439 19 L C 0.160 176.818 176.870 -0.353 0.000 0.914 19 L CA 1.176 55.745 54.840 -0.451 0.000 0.756 19 L CB -0.908 40.941 42.059 -0.351 0.000 1.225 19 L HN 0.759 nan 8.230 nan 0.000 0.806 20 R N 3.396 123.815 120.500 -0.136 0.000 1.002 20 R HA -0.157 4.177 4.340 -0.009 0.000 0.430 20 R C -0.817 175.598 176.300 0.193 0.000 1.355 20 R CA 1.044 57.123 56.100 -0.034 0.000 1.047 20 R CB -1.323 28.846 30.300 -0.219 0.000 3.187 20 R HN 0.888 nan 8.270 nan 0.000 0.514 21 F N -0.677 119.270 119.950 -0.005 0.000 1.897 21 F HA -0.000 4.522 4.527 -0.009 0.000 0.235 21 F C 0.817 176.595 175.800 -0.036 0.000 1.286 21 F CA 0.029 58.015 58.000 -0.023 0.000 1.175 21 F CB 0.209 39.201 39.000 -0.015 0.000 2.109 21 F HN 0.542 nan 8.300 nan 0.000 0.103 22 T N 1.454 116.091 114.554 0.140 0.000 2.652 22 T HA 0.372 4.716 4.350 -0.009 0.000 0.319 22 T C -1.362 173.394 174.700 0.094 0.000 1.029 22 T CA 0.315 62.436 62.100 0.036 0.000 0.990 22 T CB 0.501 69.362 68.868 -0.011 0.000 1.098 22 T HN 0.459 nan 8.240 nan 0.000 0.520 23 D N -1.057 119.401 120.400 0.098 0.000 2.414 23 D HA 0.130 4.765 4.640 -0.009 0.000 0.187 23 D C -0.432 175.941 176.300 0.121 0.000 1.255 23 D CA -0.633 53.440 54.000 0.121 0.000 0.825 23 D CB -0.650 40.237 40.800 0.144 0.000 1.912 23 D HN 0.422 nan 8.370 nan 0.000 0.530 24 T N 1.567 116.180 114.554 0.098 0.000 2.636 24 T HA -0.038 4.307 4.350 -0.009 0.000 0.348 24 T C 1.555 176.320 174.700 0.107 0.000 1.076 24 T CA -0.349 61.805 62.100 0.090 0.000 1.064 24 T CB 0.644 69.555 68.868 0.071 0.000 0.995 24 T HN 0.317 nan 8.240 nan 0.000 0.547 25 K N 0.794 121.255 120.400 0.103 0.000 2.281 25 K HA -0.064 4.251 4.320 -0.009 0.000 0.203 25 K C 2.132 178.834 176.600 0.169 0.000 1.046 25 K CA 1.420 57.800 56.287 0.155 0.000 0.938 25 K CB -1.004 31.596 32.500 0.166 0.000 0.737 25 K HN 0.776 nan 8.250 nan 0.000 0.458 26 G N -0.146 108.722 108.800 0.113 0.000 2.664 26 G HA2 0.036 3.990 3.960 -0.009 0.000 0.216 26 G HA3 0.036 3.990 3.960 -0.009 0.000 0.216 26 G C 0.043 174.983 174.900 0.068 0.000 1.243 26 G CA 0.070 45.226 45.100 0.093 0.000 0.859 26 G HN 0.097 nan 8.290 nan 0.000 0.574 27 K N -0.457 119.980 120.400 0.061 0.000 2.774 27 K HA 0.130 4.444 4.320 -0.009 0.000 0.283 27 K C -1.245 175.391 176.600 0.060 0.000 1.050 27 K CA -0.718 55.596 56.287 0.045 0.000 0.872 27 K CB 1.891 34.410 32.500 0.031 0.000 1.434 27 K HN 0.327 nan 8.250 nan 0.000 0.372 28 E N 1.832 122.071 120.200 0.064 0.000 2.168 28 E HA -0.250 4.094 4.350 -0.009 0.000 0.366 28 E C -1.123 175.513 176.600 0.060 0.000 0.676 28 E CA 1.528 57.973 56.400 0.075 0.000 1.332 28 E CB 0.324 30.080 29.700 0.093 0.000 0.549 28 E HN 0.317 nan 8.360 nan 0.000 0.403 29 Q N 1.428 121.266 119.800 0.063 0.000 2.522 29 Q HA 0.401 4.735 4.340 -0.009 0.000 0.285 29 Q C -1.192 174.842 176.000 0.057 0.000 0.982 29 Q CA -0.644 55.164 55.803 0.008 0.000 0.805 29 Q CB 1.967 30.715 28.738 0.017 0.000 1.457 29 Q HN 0.814 nan 8.270 nan 0.000 0.394 30 H N -2.440 116.623 119.070 -0.012 0.000 2.990 30 H HA 0.871 5.421 4.556 -0.010 0.000 0.343 30 H C -1.489 173.786 175.328 -0.088 0.000 1.270 30 H CA -0.887 55.084 56.048 -0.128 0.000 1.118 30 H CB 1.075 30.629 29.762 -0.346 0.000 1.861 30 H HN 0.303 nan 8.280 nan 0.000 0.544 31 V N 0.803 120.846 119.914 0.216 0.000 3.012 31 V HA 0.529 4.643 4.120 -0.009 0.000 0.307 31 V C -0.661 175.438 176.094 0.010 0.000 1.166 31 V CA -0.653 61.785 62.300 0.231 0.000 0.974 31 V CB 2.405 34.376 31.823 0.246 0.000 1.040 31 V HN 1.068 nan 8.190 nan 0.000 0.428 32 T N 4.982 119.530 114.554 -0.010 0.000 2.797 32 T HA 0.630 4.974 4.350 -0.009 0.000 0.279 32 T C -0.650 174.068 174.700 0.030 0.000 0.991 32 T CA -0.376 61.675 62.100 -0.082 0.000 0.979 32 T CB 1.334 70.060 68.868 -0.237 0.000 0.943 32 T HN 0.286 nan 8.240 nan 0.000 0.444 33 I N 4.745 125.375 120.570 0.101 0.000 2.404 33 I HA 0.385 4.549 4.170 -0.009 0.000 0.293 33 I C -2.284 173.882 176.117 0.081 0.000 0.992 33 I CA -3.110 58.226 61.300 0.060 0.000 1.149 33 I CB 1.981 39.993 38.000 0.021 0.000 1.315 33 I HN 0.326 nan 8.210 nan 0.000 0.446 34 P HA 0.055 nan 4.420 nan 0.000 0.266 34 P C 0.546 177.665 177.300 -0.303 0.000 1.195 34 P CA -0.017 63.005 63.100 -0.130 0.000 0.768 34 P CB 0.622 32.078 31.700 -0.407 0.000 0.838 35 A N 3.842 126.487 122.820 -0.292 0.000 1.915 35 A HA -0.287 4.028 4.320 -0.009 0.000 0.220 35 A C 1.512 179.016 177.584 -0.134 0.000 1.198 35 A CA 2.319 54.246 52.037 -0.182 0.000 0.647 35 A CB -2.048 16.848 19.000 -0.174 0.000 0.825 35 A HN 0.809 nan 8.150 nan 0.000 0.456 36 H N -2.161 116.868 119.070 -0.068 0.000 4.542 36 H HA -0.049 4.502 4.556 -0.009 0.000 0.293 36 H C 1.448 176.717 175.328 -0.097 0.000 0.934 36 H CA 0.491 56.503 56.048 -0.059 0.000 0.795 36 H CB -0.471 29.263 29.762 -0.047 0.000 2.058 36 H HN 0.381 nan 8.280 nan 0.000 1.431 37 Q N -1.006 118.840 119.800 0.077 0.000 1.760 37 Q HA -0.250 4.084 4.340 -0.009 0.000 0.155 37 Q C 0.449 176.264 176.000 -0.308 0.000 0.873 37 Q CA 1.590 57.328 55.803 -0.109 0.000 1.619 37 Q CB -1.824 26.796 28.738 -0.197 0.000 1.927 37 Q HN 0.378 nan 8.270 nan 0.000 0.695 38 V N 2.633 122.359 119.914 -0.315 0.000 2.686 38 V HA 0.195 4.310 4.120 -0.009 0.000 0.295 38 V C 1.102 177.259 176.094 0.106 0.000 1.055 38 V CA 0.949 63.057 62.300 -0.319 0.000 1.050 38 V CB 1.056 32.846 31.823 -0.055 0.000 0.984 38 V HN 0.706 nan 8.190 nan 0.000 0.482 39 N N 2.679 121.630 118.700 0.418 0.000 3.361 39 N HA 0.232 4.966 4.740 -0.009 0.000 0.153 39 N C -0.326 175.430 175.510 0.411 0.000 1.094 39 N CA -0.094 53.165 53.050 0.348 0.000 2.730 39 N CB -0.382 38.212 38.487 0.179 0.000 1.175 39 N HN 1.292 nan 8.380 nan 0.000 0.776 40 A N 0.054 123.284 122.820 0.683 0.000 2.431 40 A HA 0.055 4.369 4.320 -0.009 0.000 0.685 40 A C 0.639 178.385 177.584 0.271 0.000 0.140 40 A CA 1.396 53.682 52.037 0.415 0.000 0.038 40 A CB -1.285 17.847 19.000 0.221 0.000 3.966 40 A HN 0.933 nan 8.150 nan 0.000 0.547 41 E N 0.256 120.577 120.200 0.202 0.000 3.597 41 E HA -0.205 4.139 4.350 -0.009 0.000 0.153 41 E C 0.869 177.532 176.600 0.105 0.000 0.891 41 E CA 2.169 58.649 56.400 0.133 0.000 2.817 41 E CB -1.764 28.035 29.700 0.165 0.000 1.438 41 E HN 1.585 nan 8.360 nan 0.000 0.656 42 F N 0.762 120.719 119.950 0.011 0.000 2.027 42 F HA -0.247 4.274 4.527 -0.009 0.000 0.297 42 F C 2.093 177.740 175.800 -0.255 0.000 1.129 42 F CA 2.468 60.394 58.000 -0.124 0.000 1.195 42 F CB -0.326 38.600 39.000 -0.124 0.000 0.960 42 F HN 0.190 nan 8.300 nan 0.000 0.485 43 F N 0.174 120.029 119.950 -0.157 0.000 2.269 43 F HA -0.146 4.376 4.527 -0.009 0.000 0.301 43 F C 2.253 177.946 175.800 -0.178 0.000 1.082 43 F CA 1.533 59.389 58.000 -0.240 0.000 1.360 43 F CB -0.303 38.664 39.000 -0.055 0.000 1.041 43 F HN 0.065 nan 8.300 nan 0.000 0.512 44 E N -0.249 119.963 120.200 0.020 0.000 2.340 44 E HA -0.020 4.325 4.350 -0.009 0.000 0.198 44 E C 1.382 177.961 176.600 -0.035 0.000 0.961 44 E CA 0.648 57.054 56.400 0.009 0.000 0.905 44 E CB 0.105 29.837 29.700 0.052 0.000 0.884 44 E HN 0.564 nan 8.360 nan 0.000 0.491 45 E N -1.754 118.415 120.200 -0.053 0.000 2.572 45 E HA 0.379 4.723 4.350 -0.009 0.000 0.220 45 E C 0.935 177.487 176.600 -0.080 0.000 0.945 45 E CA 0.118 56.491 56.400 -0.044 0.000 1.070 45 E CB 0.807 30.507 29.700 -0.000 0.000 1.090 45 E HN 0.115 nan 8.360 nan 0.000 0.506 46 G N 1.281 109.976 108.800 -0.175 0.000 2.642 46 G HA2 -0.206 3.748 3.960 -0.009 0.000 0.231 46 G HA3 -0.206 3.748 3.960 -0.009 0.000 0.231 46 G C -0.781 174.098 174.900 -0.035 0.000 1.338 46 G CA -0.239 44.716 45.100 -0.241 0.000 0.883 46 G HN 0.079 nan 8.290 nan 0.000 0.570 47 K N -0.195 120.204 120.400 -0.002 0.000 2.482 47 K HA 0.723 5.037 4.320 -0.009 0.000 0.257 47 K C 0.095 176.753 176.600 0.096 0.000 0.969 47 K CA -0.605 55.746 56.287 0.106 0.000 0.842 47 K CB 1.896 34.505 32.500 0.181 0.000 1.359 47 K HN 1.112 nan 8.250 nan 0.000 0.441 48 M N 1.389 121.077 119.600 0.148 0.000 2.470 48 M HA 0.544 5.019 4.480 -0.009 0.000 0.285 48 M C -1.460 175.039 176.300 0.332 0.000 1.213 48 M CA -0.727 54.727 55.300 0.258 0.000 0.901 48 M CB 2.097 34.784 32.600 0.145 0.000 1.718 48 M HN 0.596 nan 8.290 nan 0.000 0.469 49 F N -0.068 119.891 119.950 0.014 0.000 3.043 49 F HA 0.922 5.443 4.527 -0.010 0.000 0.357 49 F C -1.088 174.719 175.800 0.013 0.000 1.302 49 F CA -0.853 57.161 58.000 0.023 0.000 1.069 49 F CB 0.935 39.959 39.000 0.039 0.000 1.539 49 F HN 0.738 nan 8.300 nan 0.000 0.505 50 D N -0.131 119.774 120.400 -0.825 0.000 2.781 50 D HA 0.398 5.033 4.640 -0.009 0.000 0.295 50 D C 0.492 176.390 176.300 -0.670 0.000 1.143 50 D CA -0.132 53.413 54.000 -0.758 0.000 1.076 50 D CB 0.696 41.331 40.800 -0.275 0.000 1.444 50 D HN 0.919 nan 8.370 nan 0.000 0.567 51 G N -0.160 108.474 108.800 -0.277 0.000 2.338 51 G HA2 0.128 4.082 3.960 -0.009 0.000 1.024 51 G HA3 0.128 4.082 3.960 -0.009 0.000 1.024 51 G C -0.287 174.575 174.900 -0.064 0.000 1.090 51 G CA 1.665 46.722 45.100 -0.073 0.000 1.646 51 G HN 1.396 nan 8.290 nan 0.000 0.929 52 S N -2.928 112.742 115.700 -0.050 0.000 3.131 52 S HA 0.063 4.527 4.470 -0.009 0.000 0.767 52 S C 0.651 175.247 174.600 -0.006 0.000 0.744 52 S CA 0.865 59.052 58.200 -0.021 0.000 1.466 52 S CB -1.413 61.794 63.200 0.011 0.000 1.035 52 S HN 2.147 nan 8.310 nan 0.000 0.730 53 S N -0.742 114.933 115.700 -0.041 0.000 1.505 53 S HA -0.070 4.394 4.470 -0.009 0.000 0.248 53 S C -0.276 174.281 174.600 -0.073 0.000 1.017 53 S CA 0.195 58.373 58.200 -0.037 0.000 1.104 53 S CB -1.004 62.200 63.200 0.007 0.000 1.310 53 S HN 2.050 nan 8.310 nan 0.000 0.531 54 I N -1.751 118.731 120.570 -0.148 0.000 2.715 54 I HA 0.672 4.836 4.170 -0.009 0.000 0.278 54 I C -0.560 175.216 176.117 -0.569 0.000 1.388 54 I CA 0.237 61.389 61.300 -0.246 0.000 1.129 54 I CB 0.782 38.665 38.000 -0.195 0.000 1.422 54 I HN 0.508 nan 8.210 nan 0.000 0.436 55 G N 2.959 111.386 108.800 -0.621 0.000 2.433 55 G HA2 0.636 4.590 3.960 -0.009 0.000 0.306 55 G HA3 0.636 4.590 3.960 -0.009 0.000 0.306 55 G C -1.260 173.436 174.900 -0.341 0.000 1.627 55 G CA -0.061 44.412 45.100 -1.045 0.000 0.893 55 G HN 1.143 nan 8.290 nan 0.000 0.648 56 G N 0.103 108.836 108.800 -0.112 0.000 2.643 56 G HA2 0.824 4.778 3.960 -0.009 0.000 0.305 56 G HA3 0.824 4.778 3.960 -0.009 0.000 0.305 56 G C -0.365 174.613 174.900 0.130 0.000 1.387 56 G CA 0.366 45.503 45.100 0.062 0.000 0.982 56 G HN 2.382 nan 8.290 nan 0.000 0.501 57 W N 2.721 124.075 121.300 0.090 0.000 3.078 57 W HA -0.209 4.446 4.660 -0.009 0.000 0.195 57 W C -0.190 176.372 176.519 0.071 0.000 0.640 57 W CA -0.484 56.898 57.345 0.063 0.000 0.459 57 W CB -0.397 29.090 29.460 0.045 0.000 2.859 57 W HN 0.737 nan 8.180 nan 0.000 0.416 58 K N 2.329 122.956 120.400 0.379 0.000 2.174 58 K HA 0.203 4.517 4.320 -0.009 0.000 0.247 58 K C 1.378 177.720 176.600 -0.430 0.000 1.056 58 K CA 1.130 57.469 56.287 0.088 0.000 0.799 58 K CB -0.774 31.916 32.500 0.317 0.000 1.066 58 K HN 1.515 nan 8.250 nan 0.000 0.530 59 G N 1.465 110.180 108.800 -0.143 0.000 2.629 59 G HA2 -0.183 3.771 3.960 -0.009 0.000 0.334 59 G HA3 -0.183 3.771 3.960 -0.009 0.000 0.334 59 G C -0.236 174.472 174.900 -0.320 0.000 0.208 59 G CA 0.286 45.293 45.100 -0.154 0.000 1.166 59 G HN 0.267 nan 8.290 nan 0.000 0.475 60 I N 2.666 122.971 120.570 -0.442 0.000 2.502 60 I HA 0.187 4.351 4.170 -0.009 0.000 0.276 60 I C 0.448 176.321 176.117 -0.408 0.000 1.057 60 I CA -1.548 59.395 61.300 -0.594 0.000 1.163 60 I CB 0.458 37.790 38.000 -1.112 0.000 1.288 60 I HN 0.435 nan 8.210 nan 0.000 0.479 61 N N 4.897 123.421 118.700 -0.294 0.000 2.467 61 N HA 0.340 5.075 4.740 -0.009 0.000 0.262 61 N C -0.623 174.731 175.510 -0.260 0.000 1.234 61 N CA -0.306 52.589 53.050 -0.258 0.000 0.952 61 N CB 1.083 39.486 38.487 -0.141 0.000 1.158 61 N HN 0.436 nan 8.380 nan 0.000 0.463 62 E N 0.179 120.214 120.200 -0.276 0.000 2.256 62 E HA 0.180 4.524 4.350 -0.009 0.000 0.268 62 E C -0.907 175.797 176.600 0.173 0.000 0.877 62 E CA -0.738 55.623 56.400 -0.065 0.000 0.757 62 E CB 1.614 31.291 29.700 -0.038 0.000 1.183 62 E HN 0.489 nan 8.360 nan 0.000 0.418 63 S N 1.887 117.644 115.700 0.095 0.000 2.573 63 S HA 0.114 4.579 4.470 -0.009 0.000 0.277 63 S C -0.166 174.497 174.600 0.105 0.000 1.346 63 S CA -0.527 57.720 58.200 0.078 0.000 1.034 63 S CB 0.626 63.830 63.200 0.008 0.000 0.879 63 S HN 0.485 nan 8.310 nan 0.000 0.528 64 D N 1.580 121.989 120.400 0.015 0.000 2.446 64 D HA 0.175 4.810 4.640 -0.009 0.000 0.251 64 D C -0.350 175.823 176.300 -0.212 0.000 1.137 64 D CA -0.381 53.549 54.000 -0.115 0.000 0.890 64 D CB 0.767 41.457 40.800 -0.183 0.000 1.071 64 D HN 0.448 nan 8.370 nan 0.000 0.528 65 M N 3.360 122.844 119.600 -0.193 0.000 3.698 65 M HA 0.003 4.478 4.480 -0.009 0.000 0.183 65 M C 0.057 176.141 176.300 -0.360 0.000 1.633 65 M CA 0.003 55.158 55.300 -0.242 0.000 1.740 65 M CB -0.724 31.778 32.600 -0.163 0.000 1.191 65 M HN 0.143 nan 8.290 nan 0.000 0.535 66 V N 3.269 122.851 119.914 -0.554 0.000 3.215 66 V HA -0.225 3.889 4.120 -0.009 0.000 0.260 66 V C 0.404 176.203 176.094 -0.493 0.000 0.981 66 V CA 0.654 62.493 62.300 -0.768 0.000 1.127 66 V CB -2.027 28.781 31.823 -1.692 0.000 0.736 66 V HN 0.682 nan 8.190 nan 0.000 0.436 67 L N 2.159 123.205 121.223 -0.296 0.000 2.311 67 L HA 0.798 5.132 4.340 -0.009 0.000 0.245 67 L C 0.586 177.425 176.870 -0.052 0.000 1.181 67 L CA -1.119 53.635 54.840 -0.144 0.000 1.167 67 L CB 0.753 42.729 42.059 -0.139 0.000 1.646 67 L HN 0.295 nan 8.230 nan 0.000 0.491 68 M N -0.401 119.185 119.600 -0.024 0.000 2.076 68 M HA -0.152 4.323 4.480 -0.009 0.000 0.189 68 M C -1.851 174.479 176.300 0.050 0.000 0.418 68 M CA 0.414 55.719 55.300 0.009 0.000 0.384 68 M CB -1.740 30.859 32.600 -0.001 0.000 0.983 68 M HN 0.475 nan 8.290 nan 0.000 0.940 69 P HA -0.039 nan 4.420 nan 0.000 0.269 69 P C -0.148 177.236 177.300 0.140 0.000 1.601 69 P CA 0.615 63.837 63.100 0.205 0.000 0.831 69 P CB -0.068 31.870 31.700 0.396 0.000 1.688 70 D N -0.330 120.125 120.400 0.092 0.000 3.105 70 D HA 0.038 4.673 4.640 -0.009 0.000 0.291 70 D C 1.006 177.348 176.300 0.069 0.000 1.218 70 D CA 0.038 54.076 54.000 0.063 0.000 1.029 70 D CB -1.045 39.773 40.800 0.030 0.000 1.207 70 D HN -0.016 nan 8.370 nan 0.000 0.437 71 A N 1.114 123.969 122.820 0.059 0.000 3.092 71 A HA 0.396 4.711 4.320 -0.009 0.000 0.278 71 A C 0.145 177.776 177.584 0.079 0.000 1.956 71 A CA 0.089 52.161 52.037 0.058 0.000 1.501 71 A CB -1.231 17.798 19.000 0.049 0.000 0.977 71 A HN 0.310 nan 8.150 nan 0.000 0.607 72 S N -0.035 115.717 115.700 0.087 0.000 2.546 72 S HA 0.846 5.310 4.470 -0.009 0.000 0.272 72 S C -0.579 174.068 174.600 0.078 0.000 1.140 72 S CA 0.056 58.321 58.200 0.109 0.000 0.920 72 S CB 1.860 65.152 63.200 0.153 0.000 1.083 72 S HN 1.690 nan 8.310 nan 0.000 0.476 73 T N -1.029 113.557 114.554 0.054 0.000 2.770 73 T HA 0.677 5.021 4.350 -0.009 0.000 0.323 73 T C -1.259 173.420 174.700 -0.036 0.000 1.683 73 T CA -0.395 61.707 62.100 0.003 0.000 1.024 73 T CB 0.732 69.603 68.868 0.005 0.000 1.557 73 T HN 1.834 nan 8.240 nan 0.000 0.494 74 A N 2.021 124.781 122.820 -0.100 0.000 2.302 74 A HA 0.644 4.958 4.320 -0.009 0.000 0.295 74 A C 0.346 177.881 177.584 -0.083 0.000 1.235 74 A CA -0.539 51.420 52.037 -0.131 0.000 0.876 74 A CB 0.062 18.907 19.000 -0.258 0.000 1.133 74 A HN 1.038 nan 8.150 nan 0.000 0.533 75 V N 5.158 125.032 119.914 -0.067 0.000 2.479 75 V HA 0.052 4.166 4.120 -0.009 0.000 0.281 75 V C 0.545 176.627 176.094 -0.019 0.000 1.031 75 V CA -0.080 62.211 62.300 -0.015 0.000 1.038 75 V CB -0.291 31.526 31.823 -0.010 0.000 0.981 75 V HN 0.732 nan 8.190 nan 0.000 0.478 76 I N 4.422 125.003 120.570 0.018 0.000 3.233 76 I HA 0.284 4.448 4.170 -0.009 0.000 0.231 76 I C 1.176 177.296 176.117 0.005 0.000 1.255 76 I CA 0.036 61.328 61.300 -0.013 0.000 0.809 76 I CB -0.313 37.691 38.000 0.005 0.000 1.688 76 I HN 0.865 nan 8.210 nan 0.000 0.910 77 D N -2.263 118.132 120.400 -0.009 0.000 4.846 77 D HA -0.165 4.469 4.640 -0.009 0.000 0.139 77 D C -2.010 174.291 176.300 0.001 0.000 0.655 77 D CA 0.515 54.523 54.000 0.013 0.000 1.183 77 D CB -3.066 37.737 40.800 0.006 0.000 0.735 77 D HN 0.416 nan 8.370 nan 0.000 0.572 78 P HA -0.050 nan 4.420 nan 0.000 0.259 78 P C 1.158 178.170 177.300 -0.479 0.000 1.155 78 P CA 0.682 63.781 63.100 -0.002 0.000 0.759 78 P CB -0.326 31.398 31.700 0.041 0.000 0.753 79 F N 2.252 122.127 119.950 -0.125 0.000 2.296 79 F HA -0.311 4.210 4.527 -0.010 0.000 0.283 79 F C 0.694 176.194 175.800 -0.501 0.000 1.155 79 F CA 0.867 58.622 58.000 -0.408 0.000 1.376 79 F CB -1.897 36.783 39.000 -0.533 0.000 0.876 79 F HN 0.061 nan 8.300 nan 0.000 0.536 80 F N 0.807 120.533 119.950 -0.374 0.000 2.399 80 F HA 0.671 5.192 4.527 -0.009 0.000 0.334 80 F C 0.857 176.312 175.800 -0.575 0.000 1.097 80 F CA -1.441 56.485 58.000 -0.123 0.000 1.076 80 F CB 0.416 39.817 39.000 0.668 0.000 1.162 80 F HN 0.407 nan 8.300 nan 0.000 0.495 81 A N 2.290 125.063 122.820 -0.078 0.000 2.583 81 A HA 0.367 4.682 4.320 -0.009 0.000 0.231 81 A C -0.472 177.068 177.584 -0.073 0.000 1.065 81 A CA 0.228 52.198 52.037 -0.111 0.000 0.760 81 A CB -0.274 18.715 19.000 -0.019 0.000 1.001 81 A HN 0.825 nan 8.150 nan 0.000 0.509 82 D N -0.477 119.882 120.400 -0.068 0.000 2.706 82 D HA 0.172 4.807 4.640 -0.009 0.000 0.229 82 D C -1.068 175.233 176.300 0.001 0.000 1.145 82 D CA -0.323 53.698 54.000 0.035 0.000 0.746 82 D CB 0.066 40.963 40.800 0.162 0.000 2.093 82 D HN 0.250 nan 8.370 nan 0.000 0.473 83 S N 0.793 116.526 115.700 0.055 0.000 2.405 83 S HA 0.374 4.838 4.470 -0.009 0.000 0.291 83 S C 0.026 174.693 174.600 0.112 0.000 1.137 83 S CA -0.294 57.948 58.200 0.069 0.000 1.061 83 S CB -0.033 63.236 63.200 0.115 0.000 1.001 83 S HN 0.473 nan 8.310 nan 0.000 0.507 84 T N 5.440 120.024 114.554 0.051 0.000 2.799 84 T HA 0.366 4.710 4.350 -0.009 0.000 0.296 84 T C -0.480 174.334 174.700 0.190 0.000 0.947 84 T CA -0.440 61.695 62.100 0.059 0.000 1.141 84 T CB -0.255 68.564 68.868 -0.081 0.000 0.891 84 T HN 0.468 nan 8.240 nan 0.000 0.533 85 L N 7.688 129.152 121.223 0.402 0.000 2.427 85 L HA 0.520 4.855 4.340 -0.009 0.000 0.264 85 L C -0.251 176.722 176.870 0.171 0.000 0.989 85 L CA -1.197 53.788 54.840 0.241 0.000 0.865 85 L CB 0.091 42.293 42.059 0.238 0.000 1.209 85 L HN 0.562 nan 8.230 nan 0.000 0.430 86 I N 2.855 123.504 120.570 0.132 0.000 3.591 86 I HA 0.097 4.262 4.170 -0.009 0.000 0.206 86 I C 0.418 176.424 176.117 -0.185 0.000 1.403 86 I CA 0.081 61.414 61.300 0.056 0.000 0.995 86 I CB -0.668 37.349 38.000 0.029 0.000 1.582 86 I HN 0.486 nan 8.210 nan 0.000 0.892 87 I N -0.215 120.248 120.570 -0.178 0.000 2.841 87 I HA 0.335 4.499 4.170 -0.009 0.000 0.298 87 I C -0.234 175.786 176.117 -0.163 0.000 1.304 87 I CA -0.639 60.506 61.300 -0.257 0.000 1.019 87 I CB 1.809 39.570 38.000 -0.398 0.000 1.282 87 I HN 0.618 nan 8.210 nan 0.000 0.432 88 R N 3.413 123.816 120.500 -0.162 0.000 2.296 88 R HA 0.411 4.746 4.340 -0.009 0.000 0.327 88 R C 0.126 176.354 176.300 -0.120 0.000 1.137 88 R CA 0.017 56.037 56.100 -0.134 0.000 1.020 88 R CB 0.157 30.387 30.300 -0.118 0.000 1.110 88 R HN 0.903 nan 8.270 nan 0.000 0.499 89 C N 1.545 120.777 119.300 -0.113 0.000 0.170 89 C HA -0.264 4.190 4.460 -0.009 0.000 0.017 89 C C 1.014 175.976 174.990 -0.046 0.000 0.171 89 C CA 0.981 59.962 59.018 -0.062 0.000 0.499 89 C CB -0.279 27.434 27.740 -0.044 0.000 3.212 89 C HN 0.836 nan 8.230 nan 0.000 1.118 90 D N 0.460 120.874 120.400 0.025 0.000 2.424 90 D HA 0.369 5.004 4.640 -0.009 0.000 0.220 90 D C 0.662 176.977 176.300 0.026 0.000 1.150 90 D CA 0.243 54.297 54.000 0.090 0.000 0.831 90 D CB 0.049 40.998 40.800 0.248 0.000 0.981 90 D HN 0.490 nan 8.370 nan 0.000 0.500 91 I N 0.742 121.300 120.570 -0.020 0.000 6.622 91 I HA -0.399 3.766 4.170 -0.009 0.000 0.100 91 I C 0.992 177.102 176.117 -0.012 0.000 1.323 91 I CA 0.795 62.075 61.300 -0.032 0.000 2.062 91 I CB -0.524 37.449 38.000 -0.045 0.000 2.540 91 I HN 0.175 nan 8.210 nan 0.000 0.254 92 L N -1.319 119.891 121.223 -0.021 0.000 2.546 92 L HA 0.434 4.768 4.340 -0.009 0.000 0.182 92 L C 1.135 177.979 176.870 -0.043 0.000 1.167 92 L CA 1.435 56.258 54.840 -0.028 0.000 0.845 92 L CB -0.065 41.972 42.059 -0.036 0.000 1.134 92 L HN 0.710 nan 8.230 nan 0.000 0.500 93 E N -1.633 118.542 120.200 -0.042 0.000 2.970 93 E HA 0.170 4.514 4.350 -0.009 0.000 0.118 93 E C -2.132 174.447 176.600 -0.035 0.000 1.977 93 E CA 0.771 57.142 56.400 -0.049 0.000 1.144 93 E CB -0.753 28.901 29.700 -0.077 0.000 1.592 93 E HN 0.110 nan 8.360 nan 0.000 0.809 94 P HA 0.074 nan 4.420 nan 0.000 0.217 94 P C 1.366 178.654 177.300 -0.020 0.000 1.154 94 P CA 1.917 65.004 63.100 -0.022 0.000 0.841 94 P CB -0.076 31.612 31.700 -0.019 0.000 0.790 95 G N 0.682 109.468 108.800 -0.023 0.000 2.491 95 G HA2 -0.222 3.732 3.960 -0.009 0.000 0.218 95 G HA3 -0.222 3.732 3.960 -0.009 0.000 0.218 95 G C 0.395 175.282 174.900 -0.021 0.000 1.180 95 G CA 2.559 47.648 45.100 -0.019 0.000 0.774 95 G HN 0.594 nan 8.290 nan 0.000 0.562 96 T N -2.550 111.988 114.554 -0.026 0.000 3.386 96 T HA 0.023 4.368 4.350 -0.009 0.000 0.422 96 T C 0.049 174.731 174.700 -0.030 0.000 0.767 96 T CA 1.003 63.086 62.100 -0.028 0.000 2.225 96 T CB -2.013 66.838 68.868 -0.029 0.000 1.714 96 T HN 1.166 nan 8.240 nan 0.000 0.727 97 L N -1.142 120.064 121.223 -0.029 0.000 3.429 97 L HA 0.525 4.859 4.340 -0.009 0.000 0.222 97 L C 0.690 177.541 176.870 -0.032 0.000 1.740 97 L CA -0.618 54.202 54.840 -0.033 0.000 1.801 97 L CB -0.310 41.732 42.059 -0.028 0.000 1.764 97 L HN 0.524 nan 8.230 nan 0.000 0.566 98 Q N 2.217 121.999 119.800 -0.031 0.000 2.318 98 Q HA 0.260 4.594 4.340 -0.009 0.000 0.270 98 Q C 0.252 176.254 176.000 0.003 0.000 1.237 98 Q CA 0.314 56.100 55.803 -0.028 0.000 0.937 98 Q CB -0.033 28.687 28.738 -0.030 0.000 1.375 98 Q HN 0.561 nan 8.270 nan 0.000 0.452 99 G N 3.943 112.752 108.800 0.014 0.000 2.341 99 G HA2 -0.218 3.737 3.960 -0.009 0.000 0.231 99 G HA3 -0.218 3.737 3.960 -0.009 0.000 0.231 99 G C -0.361 174.608 174.900 0.115 0.000 1.206 99 G CA -0.080 45.061 45.100 0.069 0.000 0.865 99 G HN 0.841 nan 8.290 nan 0.000 0.515 100 Y N 1.026 121.301 120.300 -0.042 0.000 2.650 100 Y HA 0.206 4.750 4.550 -0.009 0.000 0.331 100 Y C 0.533 176.416 175.900 -0.029 0.000 1.165 100 Y CA -0.188 57.877 58.100 -0.059 0.000 1.473 100 Y CB 0.508 38.906 38.460 -0.102 0.000 1.224 100 Y HN 0.615 nan 8.280 nan 0.000 0.533 101 D N 3.482 123.919 120.400 0.061 0.000 2.870 101 D HA -0.244 4.390 4.640 -0.009 0.000 0.228 101 D C 0.047 176.363 176.300 0.028 0.000 1.147 101 D CA 1.451 55.450 54.000 -0.001 0.000 0.757 101 D CB -0.788 39.947 40.800 -0.108 0.000 1.091 101 D HN 1.002 nan 8.370 nan 0.000 0.429 102 R N -2.385 118.136 120.500 0.035 0.000 4.791 102 R HA 0.315 4.649 4.340 -0.009 0.000 0.211 102 R C -1.009 175.282 176.300 -0.015 0.000 0.887 102 R CA -0.279 55.831 56.100 0.017 0.000 0.581 102 R CB 0.361 30.683 30.300 0.036 0.000 2.042 102 R HN -0.116 nan 8.270 nan 0.000 0.353 103 D N -0.199 120.188 120.400 -0.021 0.000 2.848 103 D HA -0.038 4.597 4.640 -0.009 0.000 0.201 103 D C -2.040 174.179 176.300 -0.136 0.000 1.021 103 D CA 0.336 54.299 54.000 -0.061 0.000 0.814 103 D CB -0.586 40.175 40.800 -0.065 0.000 0.986 103 D HN 0.232 nan 8.370 nan 0.000 0.438 104 P HA -0.251 nan 4.420 nan 0.000 0.219 104 P C 1.499 178.578 177.300 -0.369 0.000 1.158 104 P CA 2.741 65.780 63.100 -0.103 0.000 0.895 104 P CB -0.041 31.718 31.700 0.099 0.000 0.792 105 R N -1.246 118.895 120.500 -0.598 0.000 2.120 105 R HA -0.040 4.294 4.340 -0.009 0.000 0.234 105 R C 2.115 178.144 176.300 -0.452 0.000 1.123 105 R CA 2.015 57.561 56.100 -0.924 0.000 0.975 105 R CB -1.318 28.449 30.300 -0.888 0.000 0.866 105 R HN -0.009 nan 8.270 nan 0.000 0.446 106 S N 0.878 116.403 115.700 -0.291 0.000 2.349 106 S HA -0.070 4.395 4.470 -0.009 0.000 0.216 106 S C 1.866 176.339 174.600 -0.213 0.000 1.033 106 S CA 1.603 59.683 58.200 -0.201 0.000 1.021 106 S CB -0.316 62.796 63.200 -0.146 0.000 0.968 106 S HN 0.346 nan 8.310 nan 0.000 0.426 107 I N 2.157 122.574 120.570 -0.256 0.000 2.161 107 I HA -0.378 3.786 4.170 -0.009 0.000 0.246 107 I C 2.521 178.482 176.117 -0.259 0.000 1.048 107 I CA 1.326 62.415 61.300 -0.352 0.000 1.314 107 I CB -0.767 36.900 38.000 -0.555 0.000 1.014 107 I HN 0.312 nan 8.210 nan 0.000 0.418 108 A N 1.430 124.128 122.820 -0.203 0.000 1.873 108 A HA -0.374 3.940 4.320 -0.009 0.000 0.219 108 A C 2.281 179.841 177.584 -0.040 0.000 1.269 108 A CA 3.072 55.062 52.037 -0.079 0.000 0.671 108 A CB -0.932 18.007 19.000 -0.101 0.000 0.842 108 A HN 0.543 nan 8.150 nan 0.000 0.460 109 K N -0.755 119.607 120.400 -0.063 0.000 1.991 109 K HA -0.177 4.138 4.320 -0.009 0.000 0.212 109 K C 2.138 178.737 176.600 -0.002 0.000 1.049 109 K CA 1.315 57.591 56.287 -0.019 0.000 0.932 109 K CB -0.460 32.015 32.500 -0.042 0.000 0.717 109 K HN 0.411 nan 8.250 nan 0.000 0.441 110 R N 1.158 121.630 120.500 -0.046 0.000 2.227 110 R HA -0.301 4.033 4.340 -0.009 0.000 0.246 110 R C 2.535 178.865 176.300 0.050 0.000 1.119 110 R CA 1.953 58.045 56.100 -0.014 0.000 0.930 110 R CB -1.494 28.750 30.300 -0.094 0.000 0.912 110 R HN 0.403 nan 8.270 nan 0.000 0.435 111 A N 1.116 123.916 122.820 -0.033 0.000 1.877 111 A HA -0.333 3.982 4.320 -0.009 0.000 0.218 111 A C 2.116 179.802 177.584 0.170 0.000 1.301 111 A CA 2.181 54.223 52.037 0.008 0.000 0.699 111 A CB -1.097 17.911 19.000 0.013 0.000 0.844 111 A HN 0.568 nan 8.150 nan 0.000 0.464 112 E N -0.586 119.699 120.200 0.141 0.000 2.103 112 E HA -0.366 3.979 4.350 -0.009 0.000 0.229 112 E C 1.760 178.459 176.600 0.164 0.000 1.061 112 E CA 2.145 58.641 56.400 0.160 0.000 0.916 112 E CB -0.316 29.453 29.700 0.116 0.000 0.806 112 E HN 0.811 nan 8.360 nan 0.000 0.489 113 D N -0.538 119.936 120.400 0.122 0.000 2.178 113 D HA -0.230 4.404 4.640 -0.009 0.000 0.201 113 D C 1.973 178.347 176.300 0.123 0.000 0.980 113 D CA 1.401 55.459 54.000 0.096 0.000 0.842 113 D CB -0.696 40.138 40.800 0.056 0.000 0.948 113 D HN 0.448 nan 8.370 nan 0.000 0.472 114 Y N 1.158 121.475 120.300 0.028 0.000 2.145 114 Y HA -0.123 4.421 4.550 -0.009 0.000 0.286 114 Y C 2.280 178.211 175.900 0.052 0.000 1.145 114 Y CA 1.448 59.567 58.100 0.033 0.000 1.148 114 Y CB -0.700 37.778 38.460 0.030 0.000 0.981 114 Y HN 0.065 nan 8.280 nan 0.000 0.507 115 L N 0.962 122.454 121.223 0.448 0.000 2.010 115 L HA -0.374 3.961 4.340 -0.009 0.000 0.219 115 L C 2.429 179.321 176.870 0.036 0.000 1.077 115 L CA 2.643 57.668 54.840 0.308 0.000 0.773 115 L CB -0.569 41.654 42.059 0.273 0.000 0.892 115 L HN 0.378 nan 8.230 nan 0.000 0.436 116 R N -0.043 120.484 120.500 0.045 0.000 2.117 116 R HA -0.163 4.171 4.340 -0.009 0.000 0.243 116 R C 1.993 178.258 176.300 -0.057 0.000 1.143 116 R CA 1.422 57.525 56.100 0.005 0.000 0.968 116 R CB -0.557 29.757 30.300 0.023 0.000 0.863 116 R HN 0.535 nan 8.270 nan 0.000 0.444 117 A N 0.645 123.385 122.820 -0.133 0.000 2.252 117 A HA -0.047 4.268 4.320 -0.009 0.000 0.207 117 A C 1.954 179.408 177.584 -0.218 0.000 1.194 117 A CA 1.180 53.115 52.037 -0.169 0.000 0.809 117 A CB -0.448 18.445 19.000 -0.179 0.000 0.814 117 A HN 0.489 nan 8.150 nan 0.000 0.482 118 T N -5.074 109.349 114.554 -0.218 0.000 2.980 118 T HA 0.405 4.750 4.350 -0.009 0.000 0.239 118 T C 1.565 176.224 174.700 -0.069 0.000 1.011 118 T CA 1.495 63.498 62.100 -0.163 0.000 1.171 118 T CB -0.088 68.707 68.868 -0.121 0.000 0.873 118 T HN 1.457 nan 8.240 nan 0.000 0.431 119 G N 0.945 109.723 108.800 -0.037 0.000 2.255 119 G HA2 -0.176 3.778 3.960 -0.009 0.000 0.196 119 G HA3 -0.176 3.778 3.960 -0.009 0.000 0.196 119 G C 1.022 175.930 174.900 0.013 0.000 0.998 119 G CA 0.157 45.250 45.100 -0.012 0.000 0.656 119 G HN 0.549 nan 8.290 nan 0.000 0.490 120 I N 1.046 121.633 120.570 0.029 0.000 2.462 120 I HA 0.117 4.282 4.170 -0.009 0.000 0.259 120 I C 1.464 177.627 176.117 0.076 0.000 1.156 120 I CA 1.810 63.146 61.300 0.061 0.000 1.417 120 I CB -0.711 37.354 38.000 0.107 0.000 1.088 120 I HN 1.077 nan 8.210 nan 0.000 0.442 121 A N -0.412 122.450 122.820 0.070 0.000 2.343 121 A HA 0.211 4.525 4.320 -0.009 0.000 0.296 121 A C -0.028 177.588 177.584 0.053 0.000 1.020 121 A CA -0.371 51.704 52.037 0.064 0.000 0.579 121 A CB 0.101 19.154 19.000 0.088 0.000 1.441 121 A HN -0.029 nan 8.150 nan 0.000 0.552 122 D N -0.707 119.720 120.400 0.044 0.000 2.379 122 D HA 0.271 4.906 4.640 -0.009 0.000 0.218 122 D C -0.024 176.302 176.300 0.042 0.000 1.006 122 D CA 1.746 55.768 54.000 0.037 0.000 0.893 122 D CB 0.884 41.698 40.800 0.023 0.000 1.019 122 D HN 0.523 nan 8.370 nan 0.000 0.503 123 T N -0.203 114.375 114.554 0.038 0.000 2.993 123 T HA 0.364 4.708 4.350 -0.009 0.000 0.312 123 T C -1.699 173.008 174.700 0.012 0.000 1.115 123 T CA -0.451 61.670 62.100 0.035 0.000 1.027 123 T CB 1.900 70.786 68.868 0.029 0.000 1.116 123 T HN -0.267 nan 8.240 nan 0.000 0.464 124 V N 6.679 126.609 119.914 0.026 0.000 2.398 124 V HA 0.627 4.742 4.120 -0.009 0.000 0.286 124 V C -0.797 175.262 176.094 -0.059 0.000 1.026 124 V CA -0.695 61.577 62.300 -0.047 0.000 0.868 124 V CB 0.947 32.793 31.823 0.039 0.000 0.982 124 V HN 0.728 nan 8.190 nan 0.000 0.443 125 L N 6.813 127.916 121.223 -0.199 0.000 2.322 125 L HA 0.598 4.933 4.340 -0.009 0.000 0.279 125 L C -0.834 175.848 176.870 -0.312 0.000 1.036 125 L CA -0.243 54.534 54.840 -0.105 0.000 0.807 125 L CB 1.595 43.629 42.059 -0.043 0.000 1.226 125 L HN 0.574 nan 8.230 nan 0.000 0.433 126 F N 0.050 119.909 119.950 -0.150 0.000 2.547 126 F HA 0.591 5.113 4.527 -0.009 0.000 0.316 126 F C 0.433 176.122 175.800 -0.185 0.000 1.121 126 F CA -0.540 57.278 58.000 -0.303 0.000 0.911 126 F CB 2.435 40.995 39.000 -0.732 0.000 1.179 126 F HN 0.420 nan 8.300 nan 0.000 0.443 127 G N 4.549 113.401 108.800 0.086 0.000 3.171 127 G HA2 0.529 4.484 3.960 -0.009 0.000 0.305 127 G HA3 0.529 4.484 3.960 -0.009 0.000 0.305 127 G C -3.313 171.596 174.900 0.015 0.000 1.584 127 G CA -1.453 43.697 45.100 0.084 0.000 1.070 127 G HN 0.191 nan 8.290 nan 0.000 0.535 128 P HA 0.348 nan 4.420 nan 0.000 0.281 128 P C -0.554 176.706 177.300 -0.066 0.000 1.249 128 P CA -0.423 62.707 63.100 0.050 0.000 0.810 128 P CB 1.677 33.496 31.700 0.198 0.000 1.008 129 E N 2.431 122.583 120.200 -0.081 0.000 2.489 129 E HA 0.310 4.655 4.350 -0.009 0.000 0.232 129 E C -2.493 174.038 176.600 -0.114 0.000 0.990 129 E CA -2.033 54.289 56.400 -0.129 0.000 0.768 129 E CB 1.027 30.621 29.700 -0.177 0.000 1.270 129 E HN 0.353 nan 8.360 nan 0.000 0.423 130 P HA 0.163 nan 4.420 nan 0.000 0.297 130 P C -0.548 176.811 177.300 0.099 0.000 1.319 130 P CA -0.320 62.748 63.100 -0.053 0.000 0.810 130 P CB 1.299 32.862 31.700 -0.229 0.000 0.947 131 E N 3.164 123.437 120.200 0.121 0.000 2.232 131 E HA 0.694 5.038 4.350 -0.009 0.000 0.265 131 E C -0.317 176.331 176.600 0.080 0.000 1.001 131 E CA -0.667 55.715 56.400 -0.030 0.000 0.870 131 E CB 1.315 30.928 29.700 -0.146 0.000 1.175 131 E HN 0.485 nan 8.360 nan 0.000 0.407 132 F N -1.745 118.108 119.950 -0.161 0.000 2.711 132 F HA 0.647 5.168 4.527 -0.010 0.000 0.313 132 F C -1.525 174.045 175.800 -0.384 0.000 1.141 132 F CA -1.386 56.368 58.000 -0.411 0.000 0.941 132 F CB 1.067 39.493 39.000 -0.957 0.000 1.349 132 F HN 0.264 nan 8.300 nan 0.000 0.464 133 F N 1.580 121.392 119.950 -0.230 0.000 2.508 133 F HA 0.684 5.205 4.527 -0.009 0.000 0.325 133 F C -0.903 174.607 175.800 -0.485 0.000 1.090 133 F CA -0.898 56.836 58.000 -0.443 0.000 0.945 133 F CB 2.056 40.701 39.000 -0.591 0.000 1.156 133 F HN 0.379 nan 8.300 nan 0.000 0.463 134 L N 5.615 126.682 121.223 -0.260 0.000 2.384 134 L HA 0.482 4.817 4.340 -0.009 0.000 0.261 134 L C -1.317 175.511 176.870 -0.071 0.000 1.024 134 L CA -0.451 54.301 54.840 -0.147 0.000 0.899 134 L CB -0.208 41.839 42.059 -0.020 0.000 1.243 134 L HN 0.319 nan 8.230 nan 0.000 0.449 135 F N -0.046 120.016 119.950 0.186 0.000 2.598 135 F HA 0.557 5.079 4.527 -0.008 0.000 0.327 135 F C 1.105 176.986 175.800 0.136 0.000 1.057 135 F CA -1.027 57.078 58.000 0.175 0.000 0.957 135 F CB 0.620 39.745 39.000 0.208 0.000 1.278 135 F HN 0.097 nan 8.300 nan 0.000 0.484 136 D N -0.454 120.168 120.400 0.371 0.000 2.091 136 D HA -0.038 4.596 4.640 -0.009 0.000 0.199 136 D C -0.258 176.159 176.300 0.195 0.000 0.980 136 D CA 1.748 55.888 54.000 0.232 0.000 0.831 136 D CB 0.021 40.934 40.800 0.188 0.000 0.987 136 D HN 0.512 nan 8.370 nan 0.000 0.460 137 D N -0.699 119.817 120.400 0.192 0.000 2.787 137 D HA 0.329 4.963 4.640 -0.009 0.000 0.246 137 D C -1.521 174.851 176.300 0.121 0.000 1.150 137 D CA -0.552 53.527 54.000 0.132 0.000 0.864 137 D CB 1.625 42.482 40.800 0.095 0.000 1.481 137 D HN -0.247 nan 8.370 nan 0.000 0.509 138 I N 3.864 124.510 120.570 0.127 0.000 2.503 138 I HA 0.382 4.546 4.170 -0.009 0.000 0.282 138 I C -1.079 175.108 176.117 0.118 0.000 1.059 138 I CA -0.413 60.972 61.300 0.141 0.000 1.081 138 I CB 0.840 38.986 38.000 0.244 0.000 1.210 138 I HN 0.454 nan 8.210 nan 0.000 0.450 139 R N 7.181 127.741 120.500 0.100 0.000 2.562 139 R HA 0.821 5.155 4.340 -0.009 0.000 0.298 139 R C -1.194 175.172 176.300 0.110 0.000 0.961 139 R CA -0.464 55.646 56.100 0.016 0.000 0.881 139 R CB 2.246 32.576 30.300 0.050 0.000 1.159 139 R HN 0.498 nan 8.270 nan 0.000 0.450 140 F N -1.491 118.394 119.950 -0.109 0.000 2.807 140 F HA 0.820 5.342 4.527 -0.008 0.000 0.316 140 F C -0.715 174.811 175.800 -0.457 0.000 1.162 140 F CA -0.858 56.861 58.000 -0.468 0.000 0.910 140 F CB 1.275 40.102 39.000 -0.289 0.000 1.314 140 F HN 0.681 nan 8.300 nan 0.000 0.454 141 G N -0.072 108.517 108.800 -0.353 0.000 2.356 141 G HA2 0.803 4.758 3.960 -0.009 0.000 0.294 141 G HA3 0.803 4.758 3.960 -0.009 0.000 0.294 141 G C -2.423 172.446 174.900 -0.050 0.000 1.423 141 G CA -0.294 44.742 45.100 -0.106 0.000 0.806 141 G HN 1.938 nan 8.290 nan 0.000 0.527 142 A N -0.687 122.156 122.820 0.039 0.000 2.589 142 A HA 1.038 5.352 4.320 -0.009 0.000 0.296 142 A C -0.373 177.245 177.584 0.058 0.000 1.062 142 A CA 0.231 52.301 52.037 0.055 0.000 0.686 142 A CB 1.505 20.526 19.000 0.035 0.000 1.282 142 A HN 2.510 nan 8.150 nan 0.000 0.404 143 S N 1.364 117.102 115.700 0.063 0.000 2.551 143 S HA 0.413 4.877 4.470 -0.009 0.000 0.325 143 S C 0.400 175.032 174.600 0.052 0.000 0.963 143 S CA 0.146 58.377 58.200 0.051 0.000 0.876 143 S CB -0.533 62.695 63.200 0.045 0.000 1.132 143 S HN 2.465 nan 8.310 nan 0.000 0.458 144 I N 1.930 122.529 120.570 0.049 0.000 4.298 144 I HA -0.443 3.721 4.170 -0.009 0.000 0.099 144 I C 2.048 178.200 176.117 0.058 0.000 0.613 144 I CA 3.032 64.362 61.300 0.050 0.000 0.931 144 I CB -1.113 36.910 38.000 0.037 0.000 0.821 144 I HN 1.167 nan 8.210 nan 0.000 0.202 145 S N 0.286 116.012 115.700 0.044 0.000 2.453 145 S HA 0.289 4.753 4.470 -0.009 0.000 0.231 145 S C 0.738 175.354 174.600 0.027 0.000 1.005 145 S CA 1.198 59.416 58.200 0.031 0.000 0.949 145 S CB -0.242 62.967 63.200 0.015 0.000 0.774 145 S HN 1.210 nan 8.310 nan 0.000 0.510 146 G N -0.834 107.997 108.800 0.052 0.000 2.428 146 G HA2 0.509 4.463 3.960 -0.009 0.000 0.304 146 G HA3 0.509 4.463 3.960 -0.009 0.000 0.304 146 G C -1.501 173.463 174.900 0.108 0.000 1.303 146 G CA -0.105 45.034 45.100 0.064 0.000 0.825 146 G HN 1.082 nan 8.290 nan 0.000 0.484 147 S N -0.712 115.071 115.700 0.138 0.000 2.578 147 S HA 0.857 5.322 4.470 -0.009 0.000 0.272 147 S C -0.979 173.746 174.600 0.208 0.000 1.145 147 S CA -0.179 58.104 58.200 0.137 0.000 0.835 147 S CB 2.053 65.296 63.200 0.071 0.000 1.104 147 S HN 2.418 nan 8.310 nan 0.000 0.458 148 H N -1.561 117.522 119.070 0.021 0.000 2.866 148 H HA 0.698 5.250 4.556 -0.008 0.000 0.259 148 H C -2.280 173.081 175.328 0.055 0.000 1.442 148 H CA -0.453 55.599 56.048 0.007 0.000 1.156 148 H CB 0.535 30.298 29.762 0.001 0.000 1.785 148 H HN 1.537 nan 8.280 nan 0.000 0.456 149 V N 0.231 120.209 119.914 0.107 0.000 3.108 149 V HA 0.731 4.845 4.120 -0.009 0.000 0.287 149 V C -1.673 174.488 176.094 0.112 0.000 1.436 149 V CA 0.243 62.595 62.300 0.087 0.000 1.001 149 V CB 1.431 33.230 31.823 -0.039 0.000 1.141 149 V HN 1.552 nan 8.190 nan 0.000 0.443 150 A N 6.067 128.950 122.820 0.104 0.000 2.449 150 A HA 0.965 5.279 4.320 -0.009 0.000 0.302 150 A C -1.451 176.095 177.584 -0.064 0.000 1.048 150 A CA -0.563 51.468 52.037 -0.009 0.000 0.708 150 A CB 1.772 20.784 19.000 0.020 0.000 1.274 150 A HN 1.025 nan 8.150 nan 0.000 0.410 151 I N 1.054 121.521 120.570 -0.171 0.000 2.545 151 I HA 0.561 4.725 4.170 -0.009 0.000 0.292 151 I C -0.931 175.189 176.117 0.005 0.000 1.040 151 I CA -0.083 61.054 61.300 -0.271 0.000 1.068 151 I CB 2.450 40.103 38.000 -0.578 0.000 1.251 151 I HN 0.837 nan 8.210 nan 0.000 0.424 152 D N 4.170 124.624 120.400 0.091 0.000 2.655 152 D HA 0.494 5.129 4.640 -0.009 0.000 0.229 152 D C -2.046 174.414 176.300 0.266 0.000 1.229 152 D CA -0.279 53.941 54.000 0.365 0.000 0.807 152 D CB 1.999 42.996 40.800 0.328 0.000 1.514 152 D HN 0.524 nan 8.370 nan 0.000 0.444 153 D N 3.080 123.600 120.400 0.199 0.000 2.414 153 D HA 0.098 4.732 4.640 -0.009 0.000 0.187 153 D C -0.781 175.538 176.300 0.032 0.000 1.255 153 D CA -0.417 53.689 54.000 0.176 0.000 0.825 153 D CB 0.627 41.618 40.800 0.318 0.000 1.912 153 D HN 0.536 nan 8.370 nan 0.000 0.530 154 I N 2.637 123.247 120.570 0.067 0.000 3.045 154 I HA 0.080 4.245 4.170 -0.009 0.000 0.306 154 I C 0.922 176.990 176.117 -0.081 0.000 1.232 154 I CA 0.986 62.277 61.300 -0.014 0.000 1.415 154 I CB -0.418 37.549 38.000 -0.056 0.000 1.364 154 I HN 0.632 nan 8.210 nan 0.000 0.538 155 E N 4.157 124.253 120.200 -0.173 0.000 6.028 155 E HA 0.236 4.581 4.350 -0.009 0.000 0.553 155 E C -0.195 176.157 176.600 -0.414 0.000 1.836 155 E CA 0.029 56.326 56.400 -0.172 0.000 3.049 155 E CB -0.920 28.750 29.700 -0.050 0.000 0.782 155 E HN 1.385 nan 8.360 nan 0.000 0.263 156 G N 0.511 109.089 108.800 -0.370 0.000 2.880 156 G HA2 0.068 4.022 3.960 -0.009 0.000 0.220 156 G HA3 0.068 4.022 3.960 -0.009 0.000 0.220 156 G C 0.820 175.273 174.900 -0.746 0.000 0.486 156 G CA 0.945 45.527 45.100 -0.864 0.000 0.914 156 G HN 1.364 nan 8.290 nan 0.000 0.427 157 A N 4.895 127.567 122.820 -0.248 0.000 1.870 157 A HA -0.155 4.160 4.320 -0.009 0.000 0.219 157 A C 2.262 179.824 177.584 -0.038 0.000 1.286 157 A CA 3.552 55.559 52.037 -0.050 0.000 0.682 157 A CB -1.430 17.644 19.000 0.123 0.000 0.844 157 A HN 2.341 nan 8.150 nan 0.000 0.460 158 W N -0.080 121.246 121.300 0.044 0.000 2.122 158 W HA -0.389 4.264 4.660 -0.012 0.000 0.345 158 W C 1.164 177.716 176.519 0.054 0.000 1.467 158 W CA 1.975 59.343 57.345 0.038 0.000 1.565 158 W CB -1.556 27.921 29.460 0.027 0.000 1.044 158 W HN 0.396 nan 8.180 nan 0.000 0.484 159 N N 0.915 119.550 118.700 -0.109 0.000 2.519 159 N HA -0.147 4.588 4.740 -0.009 0.000 0.186 159 N C 2.000 177.567 175.510 0.095 0.000 1.062 159 N CA 1.941 54.993 53.050 0.003 0.000 0.910 159 N CB -0.354 38.092 38.487 -0.069 0.000 0.958 159 N HN 0.543 nan 8.380 nan 0.000 0.445 160 S N 0.099 115.828 115.700 0.048 0.000 2.363 160 S HA -0.264 4.201 4.470 -0.009 0.000 0.218 160 S C 2.155 176.802 174.600 0.079 0.000 1.035 160 S CA 1.561 59.786 58.200 0.041 0.000 1.043 160 S CB -1.208 62.002 63.200 0.017 0.000 0.986 160 S HN 0.428 nan 8.310 nan 0.000 0.423 161 S N 2.170 117.914 115.700 0.074 0.000 2.399 161 S HA -0.164 4.301 4.470 -0.009 0.000 0.235 161 S C 0.989 175.636 174.600 0.079 0.000 1.063 161 S CA 1.513 59.754 58.200 0.067 0.000 1.070 161 S CB -2.191 61.049 63.200 0.068 0.000 0.904 161 S HN 0.669 nan 8.310 nan 0.000 0.456 162 T N 2.973 117.590 114.554 0.104 0.000 2.905 162 T HA 0.216 4.560 4.350 -0.009 0.000 0.299 162 T C -0.072 174.695 174.700 0.112 0.000 1.024 162 T CA 0.034 62.168 62.100 0.058 0.000 1.151 162 T CB 0.365 69.233 68.868 -0.000 0.000 0.987 162 T HN 0.506 nan 8.240 nan 0.000 0.535 163 K N 1.721 122.109 120.400 -0.020 0.000 2.174 163 K HA 0.317 4.632 4.320 -0.009 0.000 0.275 163 K C -0.606 175.970 176.600 -0.040 0.000 1.015 163 K CA -0.074 56.232 56.287 0.031 0.000 0.933 163 K CB 0.433 32.917 32.500 -0.027 0.000 1.025 163 K HN 0.585 nan 8.250 nan 0.000 0.463 164 Y N 1.531 121.828 120.300 -0.004 0.000 2.886 164 Y HA 0.110 4.656 4.550 -0.006 0.000 0.244 164 Y C 0.854 176.752 175.900 -0.002 0.000 1.017 164 Y CA 0.882 58.980 58.100 -0.002 0.000 1.389 164 Y CB 0.476 38.933 38.460 -0.005 0.000 1.477 164 Y HN 0.838 nan 8.280 nan 0.000 0.466 165 E N -2.524 117.771 120.200 0.159 0.000 3.112 165 E HA -0.109 4.235 4.350 -0.009 0.000 0.142 165 E C 1.646 178.286 176.600 0.068 0.000 0.663 165 E CA 1.089 57.538 56.400 0.083 0.000 2.917 165 E CB -1.746 27.990 29.700 0.060 0.000 1.914 165 E HN 0.281 nan 8.360 nan 0.000 0.778 166 G N 1.896 110.740 108.800 0.072 0.000 2.498 166 G HA2 0.345 4.299 3.960 -0.009 0.000 0.219 166 G HA3 0.345 4.299 3.960 -0.009 0.000 0.219 166 G C 1.191 176.105 174.900 0.023 0.000 1.119 166 G CA 1.490 46.610 45.100 0.034 0.000 0.766 166 G HN 1.308 nan 8.290 nan 0.000 0.552 167 G N -0.231 108.606 108.800 0.061 0.000 2.999 167 G HA2 -0.316 3.638 3.960 -0.009 0.000 0.686 167 G HA3 -0.316 3.638 3.960 -0.009 0.000 0.686 167 G C 0.646 175.540 174.900 -0.010 0.000 1.551 167 G CA 0.287 45.432 45.100 0.075 0.000 1.126 167 G HN 0.403 nan 8.290 nan 0.000 0.603 168 N N 1.210 119.915 118.700 0.009 0.000 1.524 168 N HA -0.416 4.318 4.740 -0.009 0.000 0.117 168 N C 1.666 177.055 175.510 -0.202 0.000 0.436 168 N CA 3.256 56.247 53.050 -0.098 0.000 0.787 168 N CB -0.254 38.230 38.487 -0.005 0.000 0.665 168 N HN 1.170 nan 8.380 nan 0.000 1.384 169 K N -3.583 116.727 120.400 -0.150 0.000 3.547 169 K HA -0.189 4.126 4.320 -0.009 0.000 0.309 169 K C 0.948 177.372 176.600 -0.294 0.000 1.324 169 K CA 1.328 57.513 56.287 -0.170 0.000 0.988 169 K CB -2.344 30.081 32.500 -0.124 0.000 1.261 169 K HN 0.648 nan 8.250 nan 0.000 0.444 170 G N 2.072 110.703 108.800 -0.282 0.000 2.400 170 G HA2 -0.337 3.617 3.960 -0.009 0.000 0.332 170 G HA3 -0.337 3.617 3.960 -0.009 0.000 0.332 170 G C 0.261 174.966 174.900 -0.324 0.000 0.964 170 G CA 1.516 46.442 45.100 -0.290 0.000 0.703 170 G HN 0.684 nan 8.290 nan 0.000 0.528 171 H N 0.571 119.599 119.070 -0.070 0.000 2.723 171 H HA 0.470 5.021 4.556 -0.009 0.000 0.294 171 H C 1.012 176.296 175.328 -0.074 0.000 1.079 171 H CA 0.410 56.422 56.048 -0.060 0.000 1.411 171 H CB 0.626 30.359 29.762 -0.050 0.000 1.439 171 H HN 0.614 nan 8.280 nan 0.000 0.474 172 R N 2.934 123.443 120.500 0.015 0.000 2.712 172 R HA 0.336 4.671 4.340 -0.009 0.000 0.272 172 R C -3.634 172.637 176.300 -0.048 0.000 1.032 172 R CA -1.758 54.320 56.100 -0.037 0.000 0.874 172 R CB 0.773 31.026 30.300 -0.077 0.000 1.256 172 R HN 0.292 nan 8.270 nan 0.000 0.468 173 P HA 0.290 nan 4.420 nan 0.000 0.297 173 P C -0.180 177.093 177.300 -0.045 0.000 1.342 173 P CA -0.211 62.843 63.100 -0.077 0.000 0.801 173 P CB 1.421 33.031 31.700 -0.151 0.000 0.920 174 G N 4.246 113.032 108.800 -0.023 0.000 2.394 174 G HA2 0.427 4.382 3.960 -0.009 0.000 0.298 174 G HA3 0.427 4.382 3.960 -0.009 0.000 0.298 174 G C 0.180 175.094 174.900 0.024 0.000 1.087 174 G CA -0.329 44.775 45.100 0.007 0.000 1.035 174 G HN 0.503 nan 8.290 nan 0.000 0.420 175 V N 0.541 120.494 119.914 0.065 0.000 3.789 175 V HA -0.310 3.804 4.120 -0.009 0.000 0.471 175 V C 1.018 177.128 176.094 0.028 0.000 1.698 175 V CA 0.733 63.078 62.300 0.075 0.000 2.193 175 V CB -0.731 31.131 31.823 0.064 0.000 2.150 175 V HN 1.172 nan 8.190 nan 0.000 0.522 176 K N 1.159 121.569 120.400 0.017 0.000 2.141 176 K HA 0.167 4.481 4.320 -0.009 0.000 0.218 176 K C 0.774 177.331 176.600 -0.071 0.000 1.124 176 K CA 0.986 57.249 56.287 -0.040 0.000 1.450 176 K CB -1.547 30.931 32.500 -0.036 0.000 0.906 176 K HN 1.608 nan 8.250 nan 0.000 0.364 177 G N 0.932 109.680 108.800 -0.086 0.000 5.068 177 G HA2 0.153 4.108 3.960 -0.009 0.000 0.218 177 G HA3 0.153 4.108 3.960 -0.009 0.000 0.218 177 G C 0.054 174.893 174.900 -0.101 0.000 0.891 177 G CA -0.309 44.742 45.100 -0.081 0.000 0.776 177 G HN 0.521 nan 8.290 nan 0.000 0.284 178 G N 0.484 109.203 108.800 -0.136 0.000 2.663 178 G HA2 0.437 4.391 3.960 -0.009 0.000 0.320 178 G HA3 0.437 4.391 3.960 -0.009 0.000 0.320 178 G C -0.860 174.027 174.900 -0.021 0.000 0.937 178 G CA -0.342 44.643 45.100 -0.192 0.000 1.332 178 G HN 0.133 nan 8.290 nan 0.000 0.461 179 Y N 3.249 123.331 120.300 -0.364 0.000 2.470 179 Y HA 0.264 4.808 4.550 -0.009 0.000 0.352 179 Y C 0.376 175.998 175.900 -0.464 0.000 0.967 179 Y CA -2.463 55.281 58.100 -0.593 0.000 1.121 179 Y CB -0.539 37.583 38.460 -0.564 0.000 1.149 179 Y HN 0.604 nan 8.280 nan 0.000 0.641 180 F N -1.164 118.827 119.950 0.068 0.000 3.048 180 F HA -0.257 4.265 4.527 -0.009 0.000 0.287 180 F C -1.991 173.784 175.800 -0.042 0.000 0.796 180 F CA -0.669 57.309 58.000 -0.037 0.000 1.111 180 F CB -2.400 36.470 39.000 -0.216 0.000 1.320 180 F HN 0.193 nan 8.300 nan 0.000 0.430 181 P HA 0.346 nan 4.420 nan 0.000 0.271 181 P C 0.184 177.496 177.300 0.021 0.000 1.216 181 P CA -0.094 63.022 63.100 0.026 0.000 0.771 181 P CB 1.180 32.870 31.700 -0.018 0.000 0.864 182 V N 2.704 122.629 119.914 0.018 0.000 2.763 182 V HA 0.067 4.181 4.120 -0.009 0.000 0.306 182 V C -1.485 174.601 176.094 -0.013 0.000 1.059 182 V CA -0.784 61.522 62.300 0.011 0.000 1.138 182 V CB -0.678 31.146 31.823 0.002 0.000 0.940 182 V HN 0.469 nan 8.190 nan 0.000 0.489 183 P HA -0.316 nan 4.420 nan 0.000 0.236 183 P C -1.287 175.997 177.300 -0.026 0.000 0.763 183 P CA 3.447 66.545 63.100 -0.003 0.000 1.069 183 P CB -1.805 29.902 31.700 0.012 0.000 0.743 184 P HA -0.225 nan 4.420 nan 0.000 0.233 184 P C 1.392 178.688 177.300 -0.007 0.000 1.141 184 P CA 2.310 65.367 63.100 -0.072 0.000 0.951 184 P CB -0.910 30.648 31.700 -0.236 0.000 0.778 185 V N -0.696 119.206 119.914 -0.018 0.000 2.809 185 V HA -0.059 4.055 4.120 -0.009 0.000 0.256 185 V C 1.351 177.420 176.094 -0.043 0.000 1.080 185 V CA 1.256 63.549 62.300 -0.012 0.000 1.102 185 V CB -1.068 30.731 31.823 -0.040 0.000 0.705 185 V HN 0.127 nan 8.190 nan 0.000 0.475 186 D N 0.560 120.948 120.400 -0.019 0.000 2.485 186 D HA 0.165 4.800 4.640 -0.009 0.000 0.221 186 D C 1.555 177.894 176.300 0.064 0.000 1.112 186 D CA 0.704 54.716 54.000 0.020 0.000 0.911 186 D CB 1.213 42.046 40.800 0.054 0.000 1.019 186 D HN 0.331 nan 8.370 nan 0.000 0.516 187 S N 3.030 118.776 115.700 0.076 0.000 2.574 187 S HA -0.257 4.207 4.470 -0.009 0.000 0.307 187 S C 0.842 175.486 174.600 0.073 0.000 1.244 187 S CA 1.206 59.450 58.200 0.074 0.000 1.144 187 S CB -0.500 62.757 63.200 0.094 0.000 1.130 187 S HN 1.270 nan 8.310 nan 0.000 0.444 188 A N -1.685 121.185 122.820 0.084 0.000 2.447 188 A HA 0.371 4.685 4.320 -0.009 0.000 0.348 188 A C 0.217 177.822 177.584 0.035 0.000 0.760 188 A CA 0.087 52.168 52.037 0.073 0.000 0.569 188 A CB -0.565 18.488 19.000 0.088 0.000 1.592 188 A HN 0.186 nan 8.150 nan 0.000 0.368 189 Q N -0.130 119.689 119.800 0.031 0.000 1.879 189 Q HA -0.115 4.219 4.340 -0.009 0.000 0.214 189 Q C 1.241 177.227 176.000 -0.022 0.000 0.973 189 Q CA 1.908 57.707 55.803 -0.007 0.000 0.856 189 Q CB -0.208 28.586 28.738 0.093 0.000 0.907 189 Q HN 0.918 nan 8.270 nan 0.000 0.436 190 D N 0.839 121.284 120.400 0.075 0.000 3.111 190 D HA -0.282 4.352 4.640 -0.009 0.000 0.190 190 D C 1.648 177.962 176.300 0.024 0.000 1.141 190 D CA 2.265 56.344 54.000 0.131 0.000 0.888 190 D CB -0.742 40.184 40.800 0.210 0.000 0.905 190 D HN 0.301 nan 8.370 nan 0.000 0.497 191 I N 0.345 120.875 120.570 -0.067 0.000 2.163 191 I HA -0.235 3.929 4.170 -0.009 0.000 0.243 191 I C 2.382 178.272 176.117 -0.378 0.000 1.085 191 I CA 1.441 62.461 61.300 -0.467 0.000 1.347 191 I CB -0.566 37.203 38.000 -0.384 0.000 1.044 191 I HN 0.008 nan 8.210 nan 0.000 0.408 192 R N 0.756 121.073 120.500 -0.305 0.000 2.078 192 R HA -0.055 4.279 4.340 -0.009 0.000 0.224 192 R C 2.424 178.586 176.300 -0.230 0.000 1.149 192 R CA 1.651 57.513 56.100 -0.397 0.000 0.916 192 R CB -1.093 28.682 30.300 -0.875 0.000 0.821 192 R HN 0.278 nan 8.270 nan 0.000 0.434 193 S N 1.294 116.922 115.700 -0.120 0.000 2.426 193 S HA -0.331 4.134 4.470 -0.009 0.000 0.259 193 S C 1.886 176.518 174.600 0.054 0.000 1.096 193 S CA 2.205 60.516 58.200 0.186 0.000 1.219 193 S CB -0.536 62.778 63.200 0.190 0.000 1.124 193 S HN 0.434 nan 8.310 nan 0.000 0.436 194 E N 0.989 121.173 120.200 -0.026 0.000 2.065 194 E HA -0.203 4.141 4.350 -0.009 0.000 0.201 194 E C 2.063 178.600 176.600 -0.105 0.000 1.016 194 E CA 1.785 58.147 56.400 -0.063 0.000 0.818 194 E CB -0.349 29.254 29.700 -0.162 0.000 0.749 194 E HN 0.582 nan 8.360 nan 0.000 0.453 195 M N -0.326 119.165 119.600 -0.181 0.000 2.195 195 M HA -0.235 4.240 4.480 -0.009 0.000 0.260 195 M C 2.427 178.671 176.300 -0.095 0.000 1.066 195 M CA 1.363 56.553 55.300 -0.184 0.000 1.089 195 M CB -0.470 31.984 32.600 -0.243 0.000 1.377 195 M HN 0.344 nan 8.290 nan 0.000 0.411 196 C N 0.518 119.806 119.300 -0.020 0.000 2.496 196 C HA -0.120 4.334 4.460 -0.009 0.000 0.281 196 C C 2.638 177.637 174.990 0.015 0.000 1.250 196 C CA 0.480 59.517 59.018 0.032 0.000 1.717 196 C CB -1.227 26.576 27.740 0.105 0.000 2.082 196 C HN 0.533 nan 8.230 nan 0.000 0.472 197 L N 1.127 122.362 121.223 0.020 0.000 2.026 197 L HA -0.282 4.052 4.340 -0.009 0.000 0.231 197 L C 2.538 179.412 176.870 0.006 0.000 1.095 197 L CA 1.963 56.813 54.840 0.017 0.000 0.810 197 L CB -1.353 40.721 42.059 0.024 0.000 0.909 197 L HN 0.267 nan 8.230 nan 0.000 0.444 198 V N -1.025 118.884 119.914 -0.010 0.000 2.407 198 V HA -0.331 3.784 4.120 -0.009 0.000 0.248 198 V C 2.468 178.559 176.094 -0.006 0.000 1.055 198 V CA 2.051 64.344 62.300 -0.010 0.000 1.049 198 V CB -0.528 31.278 31.823 -0.028 0.000 0.662 198 V HN 0.389 nan 8.190 nan 0.000 0.455 199 M N -0.323 119.264 119.600 -0.021 0.000 2.073 199 M HA -0.251 4.223 4.480 -0.009 0.000 0.258 199 M C 2.372 178.683 176.300 0.017 0.000 1.070 199 M CA 2.189 57.484 55.300 -0.008 0.000 1.103 199 M CB -0.476 32.114 32.600 -0.018 0.000 1.321 199 M HN 0.412 nan 8.290 nan 0.000 0.405 200 E N -0.348 119.863 120.200 0.019 0.000 2.051 200 E HA -0.298 4.047 4.350 -0.009 0.000 0.192 200 E C 1.913 178.523 176.600 0.017 0.000 0.991 200 E CA 1.585 57.997 56.400 0.020 0.000 0.799 200 E CB -0.403 29.310 29.700 0.020 0.000 0.748 200 E HN 0.563 nan 8.360 nan 0.000 0.449 201 Q N 0.868 120.676 119.800 0.014 0.000 2.082 201 Q HA -0.272 4.063 4.340 -0.009 0.000 0.211 201 Q C 2.166 178.172 176.000 0.011 0.000 1.002 201 Q CA 2.207 58.017 55.803 0.012 0.000 0.868 201 Q CB -0.207 28.536 28.738 0.010 0.000 0.931 201 Q HN 0.194 nan 8.270 nan 0.000 0.414 202 M N -1.385 118.225 119.600 0.017 0.000 2.358 202 M HA -0.011 4.463 4.480 -0.009 0.000 0.264 202 M C 0.890 177.202 176.300 0.020 0.000 1.064 202 M CA 1.755 57.068 55.300 0.022 0.000 1.093 202 M CB 0.345 32.969 32.600 0.040 0.000 1.401 202 M HN 0.546 nan 8.290 nan 0.000 0.440 203 G N -0.705 108.106 108.800 0.019 0.000 2.183 203 G HA2 -0.131 3.823 3.960 -0.009 0.000 0.168 203 G HA3 -0.131 3.823 3.960 -0.009 0.000 0.168 203 G C -0.228 174.680 174.900 0.013 0.000 1.008 203 G CA -0.006 45.103 45.100 0.015 0.000 0.677 203 G HN 0.422 nan 8.290 nan 0.000 0.498 204 L N -0.242 120.995 121.223 0.023 0.000 2.448 204 L HA 0.891 5.225 4.340 -0.009 0.000 0.258 204 L C 0.582 177.463 176.870 0.019 0.000 1.104 204 L CA -1.509 53.346 54.840 0.025 0.000 0.800 204 L CB 1.046 43.140 42.059 0.059 0.000 1.241 204 L HN -0.113 nan 8.230 nan 0.000 0.472 205 V N 1.187 121.108 119.914 0.012 0.000 2.409 205 V HA 0.388 4.502 4.120 -0.009 0.000 0.291 205 V C -0.108 176.013 176.094 0.044 0.000 1.020 205 V CA -0.634 61.674 62.300 0.014 0.000 0.848 205 V CB 1.855 33.668 31.823 -0.016 0.000 0.990 205 V HN 0.473 nan 8.190 nan 0.000 0.430 206 V N 4.877 124.823 119.914 0.052 0.000 2.607 206 V HA 0.339 4.454 4.120 -0.009 0.000 0.289 206 V C 0.850 176.980 176.094 0.060 0.000 1.053 206 V CA -0.108 62.236 62.300 0.074 0.000 0.996 206 V CB 1.599 33.465 31.823 0.073 0.000 0.995 206 V HN 0.981 nan 8.190 nan 0.000 0.476 207 E N 2.382 122.627 120.200 0.075 0.000 2.514 207 E HA 0.556 4.900 4.350 -0.009 0.000 0.215 207 E C 0.114 176.736 176.600 0.037 0.000 0.946 207 E CA 0.566 57.001 56.400 0.058 0.000 1.038 207 E CB 1.390 31.136 29.700 0.077 0.000 1.069 207 E HN 0.819 nan 8.360 nan 0.000 0.503 208 A N 1.272 124.122 122.820 0.050 0.000 2.624 208 A HA 0.315 4.630 4.320 -0.009 0.000 0.303 208 A C -1.689 175.981 177.584 0.143 0.000 0.885 208 A CA -0.918 51.130 52.037 0.018 0.000 0.639 208 A CB 0.040 19.047 19.000 0.012 0.000 1.263 208 A HN 0.303 nan 8.150 nan 0.000 0.396 209 H N 0.044 119.185 119.070 0.119 0.000 2.928 209 H HA 1.010 5.561 4.556 -0.009 0.000 0.371 209 H C -0.617 174.808 175.328 0.162 0.000 1.186 209 H CA -0.136 55.962 56.048 0.083 0.000 1.134 209 H CB 1.130 30.914 29.762 0.036 0.000 1.824 209 H HN 2.041 nan 8.280 nan 0.000 0.554 210 H N -2.167 117.117 119.070 0.357 0.000 2.864 210 H HA 0.246 4.797 4.556 -0.009 0.000 0.265 210 H C -1.651 173.775 175.328 0.164 0.000 1.452 210 H CA -0.995 55.242 56.048 0.316 0.000 1.153 210 H CB 0.411 30.345 29.762 0.287 0.000 1.792 210 H HN 0.868 nan 8.280 nan 0.000 0.472 211 H N 1.213 120.456 119.070 0.289 0.000 2.646 211 H HA 0.228 4.778 4.556 -0.010 0.000 0.325 211 H C -0.059 175.439 175.328 0.282 0.000 1.075 211 H CA 0.040 56.155 56.048 0.111 0.000 1.421 211 H CB 1.074 30.917 29.762 0.136 0.000 1.461 211 H HN 0.624 nan 8.280 nan 0.000 0.525 212 E N 2.700 122.885 120.200 -0.025 0.000 4.367 212 E HA 0.074 4.418 4.350 -0.009 0.000 0.345 212 E C 0.274 176.844 176.600 -0.050 0.000 1.312 212 E CA -0.319 56.126 56.400 0.075 0.000 2.005 212 E CB 0.610 30.211 29.700 -0.166 0.000 1.642 212 E HN 0.460 nan 8.360 nan 0.000 0.783 213 V N -0.099 119.605 119.914 -0.350 0.000 3.023 213 V HA 0.496 4.610 4.120 -0.009 0.000 0.384 213 V C -0.050 175.941 176.094 -0.172 0.000 1.289 213 V CA -0.401 61.653 62.300 -0.409 0.000 1.383 213 V CB -0.301 31.119 31.823 -0.671 0.000 1.388 213 V HN 0.438 nan 8.190 nan 0.000 0.551 214 A N -0.159 122.623 122.820 -0.064 0.000 2.357 214 A HA 0.598 4.913 4.320 -0.009 0.000 0.295 214 A C 1.205 178.890 177.584 0.167 0.000 1.121 214 A CA 0.298 52.369 52.037 0.056 0.000 0.742 214 A CB 1.047 20.106 19.000 0.099 0.000 1.181 214 A HN 0.499 nan 8.150 nan 0.000 0.454 215 T N 0.852 115.498 114.554 0.153 0.000 2.850 215 T HA -0.355 3.989 4.350 -0.009 0.000 0.232 215 T C 1.087 175.864 174.700 0.128 0.000 1.186 215 T CA 2.502 64.682 62.100 0.135 0.000 1.104 215 T CB -0.639 68.378 68.868 0.248 0.000 0.792 215 T HN 1.989 nan 8.240 nan 0.000 0.505 216 A N 1.144 124.156 122.820 0.320 0.000 2.938 216 A HA 0.661 4.975 4.320 -0.009 0.000 0.344 216 A C 1.143 178.995 177.584 0.447 0.000 1.142 216 A CA 0.201 52.430 52.037 0.320 0.000 0.841 216 A CB -0.191 18.974 19.000 0.275 0.000 1.083 216 A HN 1.773 nan 8.150 nan 0.000 0.479 217 G N 0.531 109.444 108.800 0.187 0.000 2.248 217 G HA2 -0.202 3.752 3.960 -0.009 0.000 0.263 217 G HA3 -0.202 3.752 3.960 -0.009 0.000 0.263 217 G C -0.009 174.601 174.900 -0.483 0.000 1.082 217 G CA 0.069 45.141 45.100 -0.046 0.000 0.863 217 G HN 0.743 nan 8.290 nan 0.000 0.495 218 Q N -0.093 119.222 119.800 -0.808 0.000 2.296 218 Q HA 0.345 4.679 4.340 -0.009 0.000 0.263 218 Q C 0.118 175.483 176.000 -1.057 0.000 1.026 218 Q CA 0.179 55.272 55.803 -1.183 0.000 0.912 218 Q CB 0.341 28.427 28.738 -1.087 0.000 1.198 218 Q HN 0.624 nan 8.270 nan 0.000 0.407 219 N N 2.320 120.348 118.700 -1.119 0.000 2.238 219 N HA 0.332 5.066 4.740 -0.009 0.000 0.302 219 N C -1.499 173.197 175.510 -1.357 0.000 1.072 219 N CA -0.605 51.759 53.050 -1.143 0.000 0.792 219 N CB 2.079 40.022 38.487 -0.907 0.000 1.425 219 N HN 0.422 nan 8.380 nan 0.000 0.478 220 E N 1.414 121.093 120.200 -0.868 0.000 2.292 220 E HA 0.527 4.872 4.350 -0.009 0.000 0.272 220 E C -1.762 174.683 176.600 -0.257 0.000 0.881 220 E CA -0.740 55.327 56.400 -0.555 0.000 0.754 220 E CB 1.574 30.975 29.700 -0.499 0.000 1.201 220 E HN 0.221 nan 8.360 nan 0.000 0.425 221 V N 2.415 122.406 119.914 0.129 0.000 2.531 221 V HA 0.718 4.832 4.120 -0.009 0.000 0.301 221 V C -0.267 176.027 176.094 0.334 0.000 1.034 221 V CA -0.763 61.705 62.300 0.281 0.000 0.865 221 V CB 1.313 33.337 31.823 0.334 0.000 0.995 221 V HN 0.780 nan 8.190 nan 0.000 0.424 222 A N 3.215 126.170 122.820 0.225 0.000 2.312 222 A HA 0.916 5.230 4.320 -0.009 0.000 0.328 222 A C -0.046 177.633 177.584 0.158 0.000 1.158 222 A CA -0.471 51.661 52.037 0.159 0.000 0.821 222 A CB 1.272 20.346 19.000 0.122 0.000 1.170 222 A HN 0.752 nan 8.150 nan 0.000 0.490 223 T N 1.651 116.272 114.554 0.112 0.000 2.928 223 T HA 0.349 4.693 4.350 -0.009 0.000 0.296 223 T C -0.133 174.614 174.700 0.078 0.000 1.000 223 T CA -0.506 61.655 62.100 0.102 0.000 0.989 223 T CB 1.031 69.978 68.868 0.131 0.000 1.005 223 T HN 0.696 nan 8.240 nan 0.000 0.442 224 R N 2.359 122.902 120.500 0.072 0.000 2.504 224 R HA 0.150 4.484 4.340 -0.009 0.000 0.291 224 R C 0.589 176.846 176.300 -0.072 0.000 0.974 224 R CA -0.183 55.965 56.100 0.081 0.000 1.077 224 R CB -0.094 30.192 30.300 -0.024 0.000 0.926 224 R HN 0.634 nan 8.270 nan 0.000 0.407 225 F N 1.996 121.943 119.950 -0.005 0.000 2.670 225 F HA -0.137 4.385 4.527 -0.009 0.000 0.325 225 F C 0.240 176.029 175.800 -0.018 0.000 1.125 225 F CA -0.062 57.926 58.000 -0.021 0.000 1.345 225 F CB 0.181 39.161 39.000 -0.034 0.000 1.019 225 F HN 0.575 nan 8.300 nan 0.000 0.640 226 N N -2.112 116.566 118.700 -0.036 0.000 3.701 226 N HA 0.483 5.217 4.740 -0.009 0.000 0.328 226 N C -1.605 173.924 175.510 0.032 0.000 1.359 226 N CA -0.013 52.977 53.050 -0.101 0.000 0.622 226 N CB 1.181 39.601 38.487 -0.112 0.000 3.393 226 N HN 0.945 nan 8.380 nan 0.000 0.505 227 T N -0.785 113.787 114.554 0.030 0.000 2.876 227 T HA 0.378 4.723 4.350 -0.009 0.000 0.289 227 T C 1.214 175.983 174.700 0.115 0.000 1.014 227 T CA -0.603 61.545 62.100 0.080 0.000 0.986 227 T CB 1.449 70.351 68.868 0.056 0.000 1.021 227 T HN 0.603 nan 8.240 nan 0.000 0.458 228 M N 1.772 121.494 119.600 0.204 0.000 2.255 228 M HA -0.127 4.347 4.480 -0.009 0.000 0.260 228 M C 2.029 178.425 176.300 0.159 0.000 1.069 228 M CA 2.471 57.866 55.300 0.158 0.000 1.089 228 M CB -2.312 30.398 32.600 0.182 0.000 1.269 228 M HN 0.603 nan 8.290 nan 0.000 0.434 229 T N 0.081 114.733 114.554 0.163 0.000 2.649 229 T HA -0.223 4.122 4.350 -0.009 0.000 0.268 229 T C 1.808 176.614 174.700 0.178 0.000 1.036 229 T CA 2.340 64.541 62.100 0.169 0.000 1.157 229 T CB -0.402 68.511 68.868 0.075 0.000 0.861 229 T HN 0.409 nan 8.240 nan 0.000 0.445 230 K N 0.894 121.360 120.400 0.110 0.000 1.973 230 K HA -0.047 4.267 4.320 -0.009 0.000 0.210 230 K C 2.382 179.036 176.600 0.090 0.000 1.045 230 K CA 1.425 57.762 56.287 0.083 0.000 0.937 230 K CB -0.175 32.345 32.500 0.033 0.000 0.721 230 K HN 0.139 nan 8.250 nan 0.000 0.438 231 K N 0.428 120.861 120.400 0.055 0.000 2.020 231 K HA -0.196 4.118 4.320 -0.009 0.000 0.212 231 K C 1.822 178.491 176.600 0.116 0.000 1.050 231 K CA 1.824 58.131 56.287 0.034 0.000 0.929 231 K CB -0.602 31.872 32.500 -0.044 0.000 0.714 231 K HN 0.245 nan 8.250 nan 0.000 0.443 232 A N 1.931 124.885 122.820 0.223 0.000 1.881 232 A HA -0.315 3.999 4.320 -0.009 0.000 0.219 232 A C 2.023 179.572 177.584 -0.059 0.000 1.215 232 A CA 2.576 54.767 52.037 0.257 0.000 0.648 232 A CB -1.360 17.839 19.000 0.332 0.000 0.832 232 A HN 0.791 nan 8.150 nan 0.000 0.455 233 D N -0.464 120.010 120.400 0.124 0.000 2.263 233 D HA -0.177 4.458 4.640 -0.009 0.000 0.208 233 D C 1.475 177.805 176.300 0.050 0.000 0.971 233 D CA 1.412 55.484 54.000 0.121 0.000 0.867 233 D CB -0.486 40.528 40.800 0.357 0.000 0.929 233 D HN 0.694 nan 8.370 nan 0.000 0.492 234 E N 0.233 120.465 120.200 0.052 0.000 2.106 234 E HA -0.096 4.248 4.350 -0.009 0.000 0.192 234 E C 2.364 178.993 176.600 0.048 0.000 0.984 234 E CA 0.287 56.717 56.400 0.050 0.000 0.806 234 E CB 0.121 29.848 29.700 0.045 0.000 0.750 234 E HN 0.355 nan 8.360 nan 0.000 0.458 235 I N 1.562 122.129 120.570 -0.004 0.000 2.208 235 I HA -0.249 3.916 4.170 -0.009 0.000 0.245 235 I C 2.334 178.409 176.117 -0.069 0.000 1.097 235 I CA 1.272 62.532 61.300 -0.067 0.000 1.363 235 I CB -0.992 36.916 38.000 -0.153 0.000 1.051 235 I HN 0.103 nan 8.210 nan 0.000 0.413 236 Q N 0.280 120.020 119.800 -0.099 0.000 2.152 236 Q HA -0.163 4.171 4.340 -0.009 0.000 0.206 236 Q C 2.128 178.135 176.000 0.013 0.000 0.985 236 Q CA 1.402 57.164 55.803 -0.069 0.000 0.863 236 Q CB -0.269 28.434 28.738 -0.058 0.000 0.904 236 Q HN 0.419 nan 8.270 nan 0.000 0.422 237 I N -1.150 119.447 120.570 0.045 0.000 2.296 237 I HA -0.198 3.966 4.170 -0.009 0.000 0.242 237 I C 2.082 178.259 176.117 0.101 0.000 1.087 237 I CA 0.690 62.041 61.300 0.084 0.000 1.393 237 I CB -1.637 36.403 38.000 0.068 0.000 1.093 237 I HN 0.177 nan 8.210 nan 0.000 0.421 238 Y N 2.626 122.905 120.300 -0.034 0.000 2.133 238 Y HA -0.349 4.195 4.550 -0.009 0.000 0.279 238 Y C 2.546 178.376 175.900 -0.117 0.000 1.209 238 Y CA 2.106 60.173 58.100 -0.054 0.000 1.152 238 Y CB -0.183 38.241 38.460 -0.061 0.000 0.961 238 Y HN 0.082 nan 8.280 nan 0.000 0.512 239 K N -1.052 119.359 120.400 0.019 0.000 1.973 239 K HA -0.242 4.072 4.320 -0.009 0.000 0.210 239 K C 2.026 178.552 176.600 -0.123 0.000 1.045 239 K CA 1.714 57.857 56.287 -0.239 0.000 0.937 239 K CB -1.174 31.085 32.500 -0.401 0.000 0.721 239 K HN 0.465 nan 8.250 nan 0.000 0.438 240 Y N 2.038 122.283 120.300 -0.091 0.000 2.132 240 Y HA -0.321 4.224 4.550 -0.009 0.000 0.280 240 Y C 2.088 177.965 175.900 -0.038 0.000 1.193 240 Y CA 1.407 59.507 58.100 -0.000 0.000 1.157 240 Y CB -0.411 38.058 38.460 0.015 0.000 0.966 240 Y HN -0.181 nan 8.280 nan 0.000 0.511 241 V N -1.024 118.872 119.914 -0.031 0.000 2.307 241 V HA -0.283 3.832 4.120 -0.009 0.000 0.245 241 V C 2.303 178.228 176.094 -0.282 0.000 1.045 241 V CA 1.601 63.803 62.300 -0.163 0.000 1.024 241 V CB -0.534 31.229 31.823 -0.099 0.000 0.651 241 V HN 0.386 nan 8.190 nan 0.000 0.449 242 V N -0.404 119.289 119.914 -0.368 0.000 2.220 242 V HA -0.363 3.752 4.120 -0.009 0.000 0.246 242 V C 2.177 178.070 176.094 -0.334 0.000 1.049 242 V CA 2.654 64.640 62.300 -0.523 0.000 1.003 242 V CB -1.023 30.335 31.823 -0.775 0.000 0.634 242 V HN 0.656 nan 8.190 nan 0.000 0.444 243 H N -0.235 118.716 119.070 -0.197 0.000 2.330 243 H HA -0.272 4.278 4.556 -0.009 0.000 0.290 243 H C 2.374 177.611 175.328 -0.152 0.000 1.111 243 H CA 2.330 58.301 56.048 -0.129 0.000 1.226 243 H CB -0.041 29.684 29.762 -0.061 0.000 1.355 243 H HN 0.482 nan 8.280 nan 0.000 0.485 244 N N -0.721 117.915 118.700 -0.106 0.000 2.148 244 N HA -0.105 4.629 4.740 -0.009 0.000 0.186 244 N C 1.928 177.399 175.510 -0.064 0.000 1.031 244 N CA 1.037 53.987 53.050 -0.166 0.000 0.848 244 N CB 0.121 38.355 38.487 -0.423 0.000 1.005 244 N HN -0.015 nan 8.380 nan 0.000 0.427 245 V N 1.288 121.121 119.914 -0.135 0.000 2.295 245 V HA -0.229 3.886 4.120 -0.009 0.000 0.246 245 V C 2.296 178.337 176.094 -0.089 0.000 1.049 245 V CA 1.909 64.133 62.300 -0.126 0.000 1.024 245 V CB -1.064 30.579 31.823 -0.301 0.000 0.648 245 V HN 0.368 nan 8.190 nan 0.000 0.447 246 A N -0.112 122.614 122.820 -0.157 0.000 1.903 246 A HA -0.362 3.952 4.320 -0.009 0.000 0.219 246 A C 2.289 179.917 177.584 0.074 0.000 1.191 246 A CA 2.533 54.516 52.037 -0.091 0.000 0.638 246 A CB -0.935 17.987 19.000 -0.131 0.000 0.823 246 A HN 0.767 nan 8.150 nan 0.000 0.451 247 H N -0.214 118.852 119.070 -0.008 0.000 2.436 247 H HA -0.008 4.542 4.556 -0.009 0.000 0.294 247 H C 2.093 177.464 175.328 0.072 0.000 1.048 247 H CA 1.524 57.592 56.048 0.033 0.000 1.353 247 H CB -0.297 29.468 29.762 0.005 0.000 1.414 247 H HN 0.560 nan 8.280 nan 0.000 0.536 248 R N -0.362 120.289 120.500 0.251 0.000 2.189 248 R HA -0.078 4.257 4.340 -0.009 0.000 0.223 248 R C 1.695 178.142 176.300 0.245 0.000 1.092 248 R CA 0.807 57.041 56.100 0.222 0.000 0.989 248 R CB -0.412 30.023 30.300 0.225 0.000 0.876 248 R HN 0.286 nan 8.270 nan 0.000 0.457 249 F N -0.896 119.029 119.950 -0.043 0.000 2.234 249 F HA 0.102 4.624 4.527 -0.009 0.000 0.296 249 F C 1.727 177.492 175.800 -0.059 0.000 1.089 249 F CA 0.912 58.887 58.000 -0.042 0.000 1.343 249 F CB 0.586 39.570 39.000 -0.028 0.000 1.040 249 F HN 0.393 nan 8.300 nan 0.000 0.498 250 G N -0.111 108.741 108.800 0.087 0.000 2.870 250 G HA2 -0.084 3.870 3.960 -0.009 0.000 0.216 250 G HA3 -0.084 3.870 3.960 -0.009 0.000 0.216 250 G C -0.095 174.816 174.900 0.019 0.000 0.973 250 G CA -0.635 44.461 45.100 -0.006 0.000 0.807 250 G HN 0.144 nan 8.290 nan 0.000 0.573 251 K N 0.180 120.617 120.400 0.062 0.000 2.280 251 K HA 0.742 5.056 4.320 -0.009 0.000 0.234 251 K C -0.680 175.982 176.600 0.104 0.000 1.028 251 K CA -0.621 55.722 56.287 0.094 0.000 0.882 251 K CB 1.679 34.244 32.500 0.108 0.000 1.194 251 K HN -0.013 nan 8.250 nan 0.000 0.458 252 T N 0.572 115.214 114.554 0.146 0.000 2.867 252 T HA 0.567 4.911 4.350 -0.009 0.000 0.282 252 T C -1.117 173.641 174.700 0.096 0.000 1.000 252 T CA -0.493 61.705 62.100 0.163 0.000 1.042 252 T CB 1.184 70.185 68.868 0.222 0.000 0.973 252 T HN 0.604 nan 8.240 nan 0.000 0.465 253 A N 2.351 125.226 122.820 0.092 0.000 2.350 253 A HA 0.781 5.095 4.320 -0.009 0.000 0.324 253 A C -0.176 177.416 177.584 0.013 0.000 1.118 253 A CA -0.633 51.374 52.037 -0.051 0.000 0.783 253 A CB 1.673 20.552 19.000 -0.202 0.000 1.236 253 A HN 0.687 nan 8.150 nan 0.000 0.457 254 T N 1.216 115.681 114.554 -0.148 0.000 2.928 254 T HA 0.506 4.850 4.350 -0.009 0.000 0.296 254 T C -0.994 173.614 174.700 -0.153 0.000 1.000 254 T CA -0.210 61.880 62.100 -0.017 0.000 0.989 254 T CB 0.045 68.987 68.868 0.124 0.000 1.005 254 T HN 0.359 nan 8.240 nan 0.000 0.442 255 F N 4.724 124.802 119.950 0.213 0.000 2.757 255 F HA 0.317 4.839 4.527 -0.009 0.000 0.292 255 F C 1.095 176.990 175.800 0.157 0.000 1.204 255 F CA -0.656 57.452 58.000 0.180 0.000 1.417 255 F CB -0.591 38.481 39.000 0.119 0.000 1.001 255 F HN 0.471 nan 8.300 nan 0.000 0.508 256 M N -0.550 119.181 119.600 0.217 0.000 2.255 256 M HA 0.381 4.855 4.480 -0.009 0.000 0.336 256 M C -1.869 174.533 176.300 0.169 0.000 1.135 256 M CA -1.642 53.757 55.300 0.165 0.000 1.145 256 M CB 0.348 33.012 32.600 0.106 0.000 1.473 256 M HN -0.266 nan 8.290 nan 0.000 0.462 257 P HA 0.008 nan 4.420 nan 0.000 0.224 257 P C -0.042 177.340 177.300 0.137 0.000 1.157 257 P CA 1.295 64.479 63.100 0.140 0.000 0.799 257 P CB 0.183 31.940 31.700 0.096 0.000 0.809 258 K N -0.585 119.871 120.400 0.093 0.000 3.350 258 K HA 0.214 4.528 4.320 -0.009 0.000 0.167 258 K C -1.887 174.722 176.600 0.015 0.000 1.058 258 K CA -1.354 54.982 56.287 0.082 0.000 0.783 258 K CB 0.538 33.101 32.500 0.104 0.000 0.872 258 K HN -0.184 nan 8.250 nan 0.000 0.561 259 P HA -0.209 nan 4.420 nan 0.000 0.216 259 P C 0.104 177.338 177.300 -0.110 0.000 1.157 259 P CA 1.498 64.532 63.100 -0.110 0.000 0.880 259 P CB 0.069 31.657 31.700 -0.186 0.000 0.791 260 M N -3.281 116.255 119.600 -0.107 0.000 2.690 260 M HA 0.552 5.027 4.480 -0.009 0.000 0.302 260 M C -0.592 175.788 176.300 0.134 0.000 1.234 260 M CA -1.321 53.970 55.300 -0.014 0.000 0.853 260 M CB 1.668 34.229 32.600 -0.064 0.000 1.748 260 M HN -0.294 nan 8.290 nan 0.000 0.469 261 F N 1.490 121.432 119.950 -0.013 0.000 2.405 261 F HA 0.657 5.178 4.527 -0.010 0.000 0.355 261 F C 0.706 176.530 175.800 0.040 0.000 1.121 261 F CA 0.107 58.120 58.000 0.021 0.000 1.112 261 F CB 0.867 39.875 39.000 0.013 0.000 1.126 261 F HN 0.914 nan 8.300 nan 0.000 0.481 262 G N 3.916 112.571 108.800 -0.242 0.000 2.207 262 G HA2 -0.238 3.716 3.960 -0.009 0.000 0.216 262 G HA3 -0.238 3.716 3.960 -0.009 0.000 0.216 262 G C -0.420 174.443 174.900 -0.061 0.000 1.053 262 G CA 0.317 45.209 45.100 -0.346 0.000 0.764 262 G HN 0.786 nan 8.290 nan 0.000 0.495 263 D N -1.487 118.957 120.400 0.072 0.000 2.750 263 D HA 0.323 4.957 4.640 -0.009 0.000 0.142 263 D C 1.345 177.754 176.300 0.183 0.000 1.370 263 D CA 0.242 54.333 54.000 0.153 0.000 1.563 263 D CB 0.238 41.168 40.800 0.217 0.000 1.697 263 D HN 0.035 nan 8.370 nan 0.000 0.188 264 N N -0.738 118.128 118.700 0.277 0.000 1.842 264 N HA 0.078 4.812 4.740 -0.009 0.000 0.226 264 N C -0.320 175.333 175.510 0.238 0.000 1.431 264 N CA 0.744 53.910 53.050 0.192 0.000 0.722 264 N CB 0.962 39.496 38.487 0.078 0.000 1.040 264 N HN 0.360 nan 8.380 nan 0.000 0.534 265 G N 2.645 111.676 108.800 0.386 0.000 2.637 265 G HA2 -0.263 3.691 3.960 -0.009 0.000 0.331 265 G HA3 -0.263 3.691 3.960 -0.009 0.000 0.331 265 G C 0.241 175.293 174.900 0.253 0.000 0.110 265 G CA 1.073 46.390 45.100 0.361 0.000 1.187 265 G HN 0.389 nan 8.290 nan 0.000 0.548 266 S N 1.248 117.109 115.700 0.269 0.000 2.536 266 S HA 0.382 4.846 4.470 -0.009 0.000 0.294 266 S C 0.915 175.601 174.600 0.144 0.000 1.289 266 S CA 0.163 58.443 58.200 0.134 0.000 1.035 266 S CB 1.279 64.576 63.200 0.163 0.000 0.783 266 S HN 1.940 nan 8.310 nan 0.000 0.497 267 G N 0.341 109.206 108.800 0.109 0.000 2.706 267 G HA2 0.558 4.512 3.960 -0.009 0.000 0.297 267 G HA3 0.558 4.512 3.960 -0.009 0.000 0.297 267 G C -1.177 173.784 174.900 0.103 0.000 1.403 267 G CA -1.013 44.164 45.100 0.129 0.000 0.954 267 G HN 0.774 nan 8.290 nan 0.000 0.500 268 M N 2.821 122.489 119.600 0.113 0.000 2.152 268 M HA 0.368 4.842 4.480 -0.009 0.000 0.354 268 M C -0.305 176.088 176.300 0.154 0.000 1.173 268 M CA -0.509 54.840 55.300 0.082 0.000 1.110 268 M CB -0.230 32.393 32.600 0.039 0.000 1.366 268 M HN 0.650 nan 8.290 nan 0.000 0.415 269 H N 2.926 121.997 119.070 0.002 0.000 2.790 269 H HA 0.249 4.800 4.556 -0.009 0.000 0.358 269 H C -0.535 174.794 175.328 0.001 0.000 1.103 269 H CA -0.554 55.490 56.048 -0.005 0.000 1.426 269 H CB 0.612 30.354 29.762 -0.034 0.000 1.424 269 H HN 0.789 nan 8.280 nan 0.000 0.599 270 C N 2.822 122.214 119.300 0.154 0.000 2.397 270 C HA 0.331 4.785 4.460 -0.009 0.000 0.325 270 C C -0.124 175.007 174.990 0.236 0.000 1.201 270 C CA -1.118 58.027 59.018 0.212 0.000 1.377 270 C CB -0.444 27.520 27.740 0.373 0.000 2.038 270 C HN 0.830 nan 8.230 nan 0.000 0.457 271 H N 3.589 122.694 119.070 0.058 0.000 2.487 271 H HA 0.738 5.289 4.556 -0.009 0.000 0.333 271 H C 0.211 175.415 175.328 -0.206 0.000 1.114 271 H CA -0.330 55.683 56.048 -0.057 0.000 1.310 271 H CB 1.293 31.024 29.762 -0.051 0.000 1.462 271 H HN 0.834 nan 8.280 nan 0.000 0.516 272 M N 0.795 120.243 119.600 -0.254 0.000 2.833 272 M HA 0.519 4.994 4.480 -0.009 0.000 0.270 272 M C -1.531 174.249 176.300 -0.866 0.000 1.209 272 M CA -0.898 54.019 55.300 -0.639 0.000 0.826 272 M CB 2.710 34.753 32.600 -0.928 0.000 1.657 272 M HN 0.600 nan 8.290 nan 0.000 0.492 273 S N 1.376 116.411 115.700 -1.109 0.000 2.675 273 S HA 0.573 5.037 4.470 -0.009 0.000 0.297 273 S C -1.947 172.070 174.600 -0.972 0.000 1.035 273 S CA -0.945 56.267 58.200 -1.647 0.000 0.852 273 S CB 1.104 63.623 63.200 -1.134 0.000 1.051 273 S HN 1.115 nan 8.310 nan 0.000 0.451 274 L N 1.742 122.451 121.223 -0.856 0.000 2.334 274 L HA 1.115 5.449 4.340 -0.009 0.000 0.270 274 L C 0.293 177.130 176.870 -0.054 0.000 1.018 274 L CA -0.737 53.977 54.840 -0.209 0.000 0.811 274 L CB 0.892 42.947 42.059 -0.008 0.000 1.271 274 L HN 1.129 nan 8.230 nan 0.000 0.443 275 A N 0.436 123.246 122.820 -0.018 0.000 2.515 275 A HA 0.806 5.121 4.320 -0.009 0.000 0.296 275 A C 0.105 177.704 177.584 0.025 0.000 1.094 275 A CA -0.472 51.568 52.037 0.005 0.000 0.718 275 A CB 1.937 20.923 19.000 -0.024 0.000 1.307 275 A HN 0.614 nan 8.150 nan 0.000 0.408 276 K N 0.258 120.672 120.400 0.023 0.000 2.218 276 K HA 0.169 4.484 4.320 -0.009 0.000 0.222 276 K C 1.199 177.807 176.600 0.014 0.000 1.030 276 K CA 1.220 57.520 56.287 0.021 0.000 0.946 276 K CB -0.415 32.096 32.500 0.019 0.000 1.000 276 K HN 0.753 nan 8.250 nan 0.000 0.461 277 N N -0.882 117.824 118.700 0.009 0.000 2.335 277 N HA 0.054 4.789 4.740 -0.009 0.000 0.197 277 N C 0.663 176.176 175.510 0.006 0.000 1.045 277 N CA 1.169 54.223 53.050 0.007 0.000 0.928 277 N CB 0.236 38.726 38.487 0.004 0.000 1.118 277 N HN 0.337 nan 8.380 nan 0.000 0.471 278 G N 1.221 110.022 108.800 0.002 0.000 5.252 278 G HA2 0.204 4.158 3.960 -0.009 0.000 0.214 278 G HA3 0.204 4.158 3.960 -0.009 0.000 0.214 278 G C -0.829 174.067 174.900 -0.007 0.000 0.817 278 G CA -0.228 44.872 45.100 -0.000 0.000 0.715 278 G HN 0.259 nan 8.290 nan 0.000 0.480 279 T N -1.412 113.138 114.554 -0.006 0.000 2.949 279 T HA 0.421 4.765 4.350 -0.009 0.000 0.300 279 T C -0.437 174.263 174.700 -0.001 0.000 0.988 279 T CA -0.981 61.116 62.100 -0.005 0.000 0.993 279 T CB 0.952 69.821 68.868 0.002 0.000 0.984 279 T HN 0.332 nan 8.240 nan 0.000 0.442 280 N N 4.171 122.867 118.700 -0.007 0.000 2.558 280 N HA 0.208 4.942 4.740 -0.009 0.000 0.233 280 N C 1.037 176.589 175.510 0.069 0.000 1.038 280 N CA -1.098 51.956 53.050 0.006 0.000 0.934 280 N CB 0.845 39.299 38.487 -0.056 0.000 1.175 280 N HN 0.452 nan 8.380 nan 0.000 0.512 281 L N -1.108 120.171 121.223 0.094 0.000 2.922 281 L HA 0.036 4.371 4.340 -0.009 0.000 0.255 281 L C 0.226 177.172 176.870 0.126 0.000 1.165 281 L CA 0.646 55.538 54.840 0.088 0.000 0.875 281 L CB -1.991 40.106 42.059 0.064 0.000 1.075 281 L HN 0.491 nan 8.230 nan 0.000 0.453 282 F N -0.528 119.372 119.950 -0.082 0.000 2.714 282 F HA 0.264 4.786 4.527 -0.009 0.000 0.294 282 F C 1.885 177.638 175.800 -0.078 0.000 1.120 282 F CA -0.028 57.912 58.000 -0.100 0.000 1.398 282 F CB 0.155 39.051 39.000 -0.172 0.000 1.120 282 F HN 0.199 nan 8.300 nan 0.000 0.589 283 S N -0.892 114.857 115.700 0.082 0.000 2.661 283 S HA 0.671 5.136 4.470 -0.009 0.000 0.265 283 S C 0.342 174.944 174.600 0.004 0.000 1.225 283 S CA 0.360 58.572 58.200 0.021 0.000 0.986 283 S CB 0.665 63.866 63.200 0.001 0.000 1.008 283 S HN 0.544 nan 8.310 nan 0.000 0.565 284 G N 1.156 109.953 108.800 -0.005 0.000 2.302 284 G HA2 0.125 4.079 3.960 -0.009 0.000 0.264 284 G HA3 0.125 4.079 3.960 -0.009 0.000 0.264 284 G C -1.521 173.376 174.900 -0.005 0.000 1.335 284 G CA -0.026 45.072 45.100 -0.003 0.000 0.982 284 G HN 0.832 nan 8.290 nan 0.000 0.473 285 D N 0.172 120.575 120.400 0.005 0.000 2.549 285 D HA 0.500 5.135 4.640 -0.009 0.000 0.270 285 D C 0.146 176.465 176.300 0.032 0.000 1.181 285 D CA 0.326 54.334 54.000 0.013 0.000 1.070 285 D CB 1.557 42.366 40.800 0.016 0.000 1.154 285 D HN 1.549 nan 8.370 nan 0.000 0.602 286 K N -0.179 120.253 120.400 0.055 0.000 6.320 286 K HA -0.245 4.069 4.320 -0.009 0.000 0.744 286 K C -1.436 175.261 176.600 0.162 0.000 1.766 286 K CA -0.264 56.084 56.287 0.101 0.000 1.669 286 K CB -2.137 30.416 32.500 0.087 0.000 2.014 286 K HN 0.654 nan 8.250 nan 0.000 0.322 287 Y N 1.470 121.783 120.300 0.021 0.000 2.666 287 Y HA -0.189 4.355 4.550 -0.009 0.000 0.047 287 Y C 0.678 176.587 175.900 0.016 0.000 1.851 287 Y CA 2.139 60.258 58.100 0.032 0.000 1.295 287 Y CB -1.221 37.270 38.460 0.051 0.000 1.947 287 Y HN 1.885 nan 8.280 nan 0.000 0.279 288 A N 2.968 125.489 122.820 -0.499 0.000 2.783 288 A HA 0.148 4.462 4.320 -0.009 0.000 0.292 288 A C 2.487 179.927 177.584 -0.240 0.000 1.495 288 A CA 2.351 54.097 52.037 -0.485 0.000 0.787 288 A CB -1.890 16.570 19.000 -0.900 0.000 1.017 288 A HN 3.117 nan 8.150 nan 0.000 0.516 289 G N -2.249 106.473 108.800 -0.129 0.000 2.512 289 G HA2 0.104 4.058 3.960 -0.009 0.000 0.254 289 G HA3 0.104 4.058 3.960 -0.009 0.000 0.254 289 G C 0.352 175.217 174.900 -0.058 0.000 1.199 289 G CA 0.169 45.224 45.100 -0.074 0.000 0.941 289 G HN 2.202 nan 8.290 nan 0.000 0.569 290 L N -1.987 119.209 121.223 -0.044 0.000 5.435 290 L HA 0.123 4.457 4.340 -0.009 0.000 0.289 290 L C 0.533 177.395 176.870 -0.013 0.000 1.068 290 L CA 1.777 56.601 54.840 -0.026 0.000 1.213 290 L CB -0.856 41.179 42.059 -0.039 0.000 1.970 290 L HN 2.884 nan 8.230 nan 0.000 0.824 291 S N -2.270 113.416 115.700 -0.023 0.000 2.608 291 S HA 0.416 4.880 4.470 -0.009 0.000 0.285 291 S C -0.001 174.607 174.600 0.013 0.000 1.108 291 S CA -0.069 58.128 58.200 -0.004 0.000 0.858 291 S CB 1.593 64.781 63.200 -0.019 0.000 1.077 291 S HN 0.764 nan 8.310 nan 0.000 0.450 292 E N 1.491 121.741 120.200 0.083 0.000 2.351 292 E HA -0.333 4.012 4.350 -0.009 0.000 0.249 292 E C 1.893 178.702 176.600 0.349 0.000 1.062 292 E CA 2.959 59.510 56.400 0.253 0.000 1.066 292 E CB -0.414 29.391 29.700 0.175 0.000 0.955 292 E HN 0.658 nan 8.360 nan 0.000 0.504 293 Q N -0.639 119.227 119.800 0.110 0.000 2.045 293 Q HA -0.370 3.964 4.340 -0.009 0.000 0.215 293 Q C 2.179 178.123 176.000 -0.095 0.000 1.026 293 Q CA 2.212 58.001 55.803 -0.023 0.000 0.885 293 Q CB -0.959 27.692 28.738 -0.145 0.000 0.984 293 Q HN 0.480 nan 8.270 nan 0.000 0.414 294 A N 0.810 123.375 122.820 -0.424 0.000 1.881 294 A HA -0.254 4.060 4.320 -0.009 0.000 0.219 294 A C 2.286 179.739 177.584 -0.218 0.000 1.215 294 A CA 2.192 53.813 52.037 -0.693 0.000 0.648 294 A CB -1.044 17.686 19.000 -0.451 0.000 0.832 294 A HN 0.315 nan 8.150 nan 0.000 0.455 295 L N -1.693 119.447 121.223 -0.138 0.000 2.034 295 L HA -0.296 4.038 4.340 -0.009 0.000 0.217 295 L C 2.544 179.258 176.870 -0.260 0.000 1.077 295 L CA 2.341 57.039 54.840 -0.235 0.000 0.769 295 L CB -1.177 40.738 42.059 -0.238 0.000 0.890 295 L HN 0.565 nan 8.230 nan 0.000 0.435 296 Y N -2.920 117.366 120.300 -0.024 0.000 2.207 296 Y HA -0.306 4.238 4.550 -0.009 0.000 0.287 296 Y C 2.447 178.349 175.900 0.004 0.000 1.156 296 Y CA 1.532 59.636 58.100 0.007 0.000 1.182 296 Y CB -0.770 37.699 38.460 0.014 0.000 0.979 296 Y HN 0.080 nan 8.280 nan 0.000 0.521 297 Y N 0.306 120.629 120.300 0.037 0.000 2.036 297 Y HA -0.291 4.254 4.550 -0.009 0.000 0.273 297 Y C 2.282 178.208 175.900 0.042 0.000 1.135 297 Y CA 1.861 59.995 58.100 0.055 0.000 1.106 297 Y CB -0.708 37.741 38.460 -0.019 0.000 0.976 297 Y HN -0.037 nan 8.280 nan 0.000 0.483 298 I N 0.389 121.064 120.570 0.175 0.000 2.285 298 I HA -0.388 3.776 4.170 -0.009 0.000 0.253 298 I C 2.536 178.664 176.117 0.018 0.000 1.104 298 I CA 1.721 63.062 61.300 0.068 0.000 1.372 298 I CB -1.211 36.713 38.000 -0.128 0.000 1.057 298 I HN 0.383 nan 8.210 nan 0.000 0.431 299 G N 0.266 109.038 108.800 -0.046 0.000 2.524 299 G HA2 -0.142 3.812 3.960 -0.009 0.000 0.215 299 G HA3 -0.142 3.812 3.960 -0.009 0.000 0.215 299 G C 1.812 176.677 174.900 -0.058 0.000 1.239 299 G CA 0.817 45.874 45.100 -0.072 0.000 0.798 299 G HN 0.489 nan 8.290 nan 0.000 0.557 300 G N 0.649 109.418 108.800 -0.051 0.000 2.649 300 G HA2 -0.297 3.657 3.960 -0.009 0.000 0.220 300 G HA3 -0.297 3.657 3.960 -0.009 0.000 0.220 300 G C 1.828 176.710 174.900 -0.029 0.000 1.189 300 G CA 2.462 47.532 45.100 -0.051 0.000 0.777 300 G HN 0.452 nan 8.290 nan 0.000 0.602 301 V N 1.967 121.883 119.914 0.004 0.000 2.214 301 V HA -0.231 3.883 4.120 -0.009 0.000 0.244 301 V C 2.782 178.908 176.094 0.054 0.000 1.045 301 V CA 1.759 64.120 62.300 0.100 0.000 0.993 301 V CB -0.891 31.041 31.823 0.182 0.000 0.633 301 V HN 0.344 nan 8.190 nan 0.000 0.449 302 I N 0.188 120.792 120.570 0.056 0.000 2.182 302 I HA -0.376 3.788 4.170 -0.009 0.000 0.248 302 I C 2.539 178.593 176.117 -0.105 0.000 1.073 302 I CA 2.659 63.964 61.300 0.009 0.000 1.335 302 I CB -1.034 36.976 38.000 0.018 0.000 1.031 302 I HN 0.433 nan 8.210 nan 0.000 0.420 303 K N 1.005 121.274 120.400 -0.218 0.000 1.978 303 K HA -0.154 4.160 4.320 -0.009 0.000 0.214 303 K C 1.747 178.005 176.600 -0.570 0.000 1.049 303 K CA 1.561 57.579 56.287 -0.448 0.000 0.939 303 K CB -0.212 31.892 32.500 -0.660 0.000 0.721 303 K HN 0.461 nan 8.250 nan 0.000 0.441 304 H N -0.388 118.527 119.070 -0.258 0.000 2.568 304 H HA 0.327 4.878 4.556 -0.009 0.000 0.302 304 H C 1.266 176.506 175.328 -0.147 0.000 1.065 304 H CA 0.339 56.198 56.048 -0.314 0.000 1.140 304 H CB 0.211 29.481 29.762 -0.820 0.000 1.474 304 H HN 0.323 nan 8.280 nan 0.000 0.545 305 A N 2.171 124.974 122.820 -0.027 0.000 1.881 305 A HA -0.310 4.004 4.320 -0.009 0.000 0.219 305 A C 2.320 179.902 177.584 -0.003 0.000 1.215 305 A CA 1.923 53.974 52.037 0.024 0.000 0.648 305 A CB -0.304 18.677 19.000 -0.032 0.000 0.832 305 A HN 0.372 nan 8.150 nan 0.000 0.455 306 K N -0.672 119.714 120.400 -0.024 0.000 2.000 306 K HA -0.194 4.120 4.320 -0.009 0.000 0.218 306 K C 2.377 179.018 176.600 0.069 0.000 1.053 306 K CA 1.477 57.766 56.287 0.004 0.000 0.946 306 K CB -0.629 31.867 32.500 -0.006 0.000 0.723 306 K HN 0.475 nan 8.250 nan 0.000 0.446 307 A N 2.288 125.167 122.820 0.098 0.000 1.927 307 A HA -0.220 4.094 4.320 -0.009 0.000 0.220 307 A C 2.239 179.928 177.584 0.176 0.000 1.185 307 A CA 2.064 54.193 52.037 0.153 0.000 0.639 307 A CB -0.999 18.137 19.000 0.226 0.000 0.820 307 A HN 0.394 nan 8.150 nan 0.000 0.451 308 I N 0.410 121.102 120.570 0.202 0.000 2.099 308 I HA -0.298 3.866 4.170 -0.009 0.000 0.239 308 I C 1.951 178.210 176.117 0.236 0.000 1.066 308 I CA 2.126 63.574 61.300 0.246 0.000 1.324 308 I CB -1.570 36.625 38.000 0.324 0.000 1.037 308 I HN 0.499 nan 8.210 nan 0.000 0.401 309 N N 2.647 121.476 118.700 0.213 0.000 2.588 309 N HA -0.110 4.624 4.740 -0.009 0.000 0.190 309 N C 1.517 177.168 175.510 0.234 0.000 1.094 309 N CA 1.346 54.518 53.050 0.202 0.000 0.921 309 N CB -0.610 37.892 38.487 0.023 0.000 0.959 309 N HN 0.480 nan 8.380 nan 0.000 0.448 310 A N 0.101 123.052 122.820 0.218 0.000 2.016 310 A HA 0.159 4.473 4.320 -0.009 0.000 0.217 310 A C 2.131 179.890 177.584 0.292 0.000 1.162 310 A CA 0.434 52.626 52.037 0.258 0.000 0.662 310 A CB -0.301 18.822 19.000 0.205 0.000 0.812 310 A HN 0.328 nan 8.150 nan 0.000 0.450 311 L N -1.640 119.680 121.223 0.160 0.000 2.221 311 L HA 0.137 4.471 4.340 -0.009 0.000 0.202 311 L C 1.856 178.773 176.870 0.079 0.000 1.074 311 L CA 1.151 56.002 54.840 0.019 0.000 0.795 311 L CB -0.112 41.885 42.059 -0.105 0.000 0.960 311 L HN 0.376 nan 8.230 nan 0.000 0.458 312 A N -0.244 122.655 122.820 0.131 0.000 2.965 312 A HA 0.322 4.637 4.320 -0.009 0.000 0.304 312 A C -0.324 177.342 177.584 0.137 0.000 1.214 312 A CA -0.118 51.987 52.037 0.114 0.000 0.977 312 A CB -0.279 18.800 19.000 0.132 0.000 1.127 312 A HN 0.402 nan 8.150 nan 0.000 0.572 313 N N 0.289 119.053 118.700 0.107 0.000 2.968 313 N HA 0.176 4.911 4.740 -0.009 0.000 0.192 313 N C -3.461 172.077 175.510 0.047 0.000 1.357 313 N CA -0.318 52.719 53.050 -0.022 0.000 1.069 313 N CB 1.238 39.602 38.487 -0.204 0.000 1.596 313 N HN 0.207 nan 8.380 nan 0.000 0.588 314 P HA 0.359 nan 4.420 nan 0.000 0.314 314 P C -0.477 176.891 177.300 0.113 0.000 1.306 314 P CA 0.156 63.351 63.100 0.157 0.000 0.782 314 P CB 0.224 32.022 31.700 0.164 0.000 1.337 315 T N -2.942 111.672 114.554 0.100 0.000 0.626 315 T HA -0.211 4.133 4.350 -0.009 0.000 0.764 315 T C 0.921 175.701 174.700 0.132 0.000 0.991 315 T CA 1.006 63.154 62.100 0.081 0.000 4.028 315 T CB -2.467 66.427 68.868 0.042 0.000 2.274 315 T HN 0.580 nan 8.240 nan 0.000 0.391 316 T N 3.573 118.221 114.554 0.157 0.000 2.575 316 T HA -0.448 3.896 4.350 -0.009 0.000 0.228 316 T C 1.711 176.524 174.700 0.189 0.000 1.332 316 T CA 2.770 64.978 62.100 0.180 0.000 1.074 316 T CB -1.140 67.772 68.868 0.072 0.000 0.806 316 T HN 0.997 nan 8.240 nan 0.000 0.475 317 N N -0.106 118.653 118.700 0.098 0.000 2.069 317 N HA -0.222 4.512 4.740 -0.009 0.000 0.196 317 N C 2.025 177.580 175.510 0.076 0.000 1.024 317 N CA 1.689 54.783 53.050 0.073 0.000 0.869 317 N CB -0.351 38.160 38.487 0.038 0.000 1.035 317 N HN 0.343 nan 8.380 nan 0.000 0.434 318 S N -0.729 114.996 115.700 0.042 0.000 2.406 318 S HA -0.265 4.199 4.470 -0.009 0.000 0.242 318 S C 1.393 175.884 174.600 -0.182 0.000 1.079 318 S CA 1.811 59.947 58.200 -0.108 0.000 1.133 318 S CB -0.617 62.443 63.200 -0.233 0.000 1.005 318 S HN 0.553 nan 8.310 nan 0.000 0.443 319 Y N 1.058 121.395 120.300 0.062 0.000 2.583 319 Y HA 0.185 4.729 4.550 -0.010 0.000 0.293 319 Y C 2.115 178.045 175.900 0.050 0.000 1.157 319 Y CA 0.474 58.604 58.100 0.051 0.000 1.315 319 Y CB -0.029 38.448 38.460 0.028 0.000 1.021 319 Y HN 0.235 nan 8.280 nan 0.000 0.536 320 K N 0.417 120.909 120.400 0.153 0.000 2.459 320 K HA -0.023 4.292 4.320 -0.009 0.000 0.193 320 K C 1.854 178.528 176.600 0.123 0.000 1.030 320 K CA 0.541 56.896 56.287 0.114 0.000 1.026 320 K CB 0.128 32.676 32.500 0.080 0.000 0.809 320 K HN 0.478 nan 8.250 nan 0.000 0.504 321 R N -0.070 120.499 120.500 0.114 0.000 2.167 321 R HA 0.095 4.430 4.340 -0.009 0.000 0.201 321 R C 1.173 177.546 176.300 0.122 0.000 1.024 321 R CA 0.192 56.366 56.100 0.123 0.000 1.053 321 R CB -0.331 30.035 30.300 0.109 0.000 0.987 321 R HN -0.056 nan 8.270 nan 0.000 0.493 322 L N 2.693 123.978 121.223 0.103 0.000 2.855 322 L HA 0.217 4.551 4.340 -0.009 0.000 0.245 322 L C -0.466 176.493 176.870 0.148 0.000 1.276 322 L CA -0.245 54.665 54.840 0.115 0.000 1.118 322 L CB 0.919 43.011 42.059 0.054 0.000 1.444 322 L HN 0.010 nan 8.230 nan 0.000 0.440 323 V N 0.901 120.898 119.914 0.139 0.000 2.546 323 V HA 0.227 4.342 4.120 -0.009 0.000 0.284 323 V C -1.775 174.397 176.094 0.129 0.000 1.050 323 V CA -1.658 60.717 62.300 0.125 0.000 0.981 323 V CB 1.327 33.224 31.823 0.123 0.000 0.990 323 V HN 0.159 nan 8.190 nan 0.000 0.474 324 P HA 0.076 nan 4.420 nan 0.000 0.256 324 P C 0.371 177.765 177.300 0.157 0.000 1.173 324 P CA 0.706 63.876 63.100 0.117 0.000 0.768 324 P CB 0.416 32.166 31.700 0.084 0.000 0.758 325 G N 2.149 111.079 108.800 0.217 0.000 3.157 325 G HA2 0.388 4.342 3.960 -0.009 0.000 0.206 325 G HA3 0.388 4.342 3.960 -0.009 0.000 0.206 325 G C -0.009 175.242 174.900 0.586 0.000 1.903 325 G CA 0.318 45.650 45.100 0.387 0.000 0.771 325 G HN 0.596 nan 8.290 nan 0.000 0.750 326 Y N -4.304 116.043 120.300 0.079 0.000 3.153 326 Y HA 0.202 4.747 4.550 -0.010 0.000 0.359 326 Y C 1.403 177.356 175.900 0.088 0.000 0.935 326 Y CA 0.559 58.711 58.100 0.086 0.000 0.896 326 Y CB -0.241 38.268 38.460 0.080 0.000 1.311 326 Y HN 0.268 nan 8.280 nan 0.000 0.486 327 E N 2.764 122.628 120.200 -0.559 0.000 2.079 327 E HA 0.384 4.728 4.350 -0.009 0.000 0.191 327 E C 1.042 177.581 176.600 -0.101 0.000 0.961 327 E CA 0.968 57.040 56.400 -0.546 0.000 0.823 327 E CB -0.067 29.268 29.700 -0.609 0.000 0.789 327 E HN 0.439 nan 8.360 nan 0.000 0.459 328 A N 3.721 126.558 122.820 0.028 0.000 2.492 328 A HA 0.183 4.497 4.320 -0.009 0.000 0.254 328 A C -2.139 175.512 177.584 0.111 0.000 1.091 328 A CA -0.819 51.282 52.037 0.106 0.000 0.768 328 A CB -0.137 18.956 19.000 0.155 0.000 1.028 328 A HN -0.021 nan 8.150 nan 0.000 0.498 329 P HA 0.229 nan 4.420 nan 0.000 0.245 329 P C 0.242 177.629 177.300 0.144 0.000 1.740 329 P CA -0.142 63.036 63.100 0.129 0.000 1.125 329 P CB 0.574 32.356 31.700 0.137 0.000 1.747 330 V N -0.367 119.612 119.914 0.109 0.000 3.432 330 V HA 0.285 4.399 4.120 -0.009 0.000 0.298 330 V C 0.761 176.884 176.094 0.049 0.000 1.464 330 V CA -0.002 62.340 62.300 0.070 0.000 1.046 330 V CB -0.206 31.663 31.823 0.078 0.000 0.887 330 V HN 0.137 nan 8.190 nan 0.000 0.441 331 M N 1.606 121.245 119.600 0.065 0.000 2.242 331 M HA 0.432 4.906 4.480 -0.009 0.000 0.344 331 M C -0.718 175.612 176.300 0.050 0.000 1.140 331 M CA -0.139 55.187 55.300 0.044 0.000 1.160 331 M CB 1.372 33.998 32.600 0.042 0.000 1.491 331 M HN 0.163 nan 8.290 nan 0.000 0.459 332 L N 2.860 124.098 121.223 0.025 0.000 2.417 332 L HA 0.563 4.897 4.340 -0.009 0.000 0.258 332 L C 0.119 177.005 176.870 0.026 0.000 1.088 332 L CA 0.081 54.949 54.840 0.047 0.000 0.975 332 L CB -0.041 42.031 42.059 0.023 0.000 1.341 332 L HN 0.843 nan 8.230 nan 0.000 0.431 333 A N 1.353 124.195 122.820 0.037 0.000 2.529 333 A HA 0.907 5.222 4.320 -0.009 0.000 0.296 333 A C -1.765 175.847 177.584 0.047 0.000 1.205 333 A CA -0.521 51.478 52.037 -0.063 0.000 0.671 333 A CB 1.363 20.252 19.000 -0.185 0.000 1.301 333 A HN 0.363 nan 8.150 nan 0.000 0.450 334 Y N -2.937 117.378 120.300 0.026 0.000 2.553 334 Y HA 0.853 5.397 4.550 -0.009 0.000 0.347 334 Y C 0.464 176.435 175.900 0.117 0.000 1.019 334 Y CA -0.193 57.955 58.100 0.079 0.000 1.032 334 Y CB 1.845 40.359 38.460 0.090 0.000 1.284 334 Y HN 0.635 nan 8.280 nan 0.000 0.466 335 S N 0.424 116.307 115.700 0.304 0.000 3.050 335 S HA 0.408 4.873 4.470 -0.009 0.000 0.261 335 S C 0.833 175.560 174.600 0.212 0.000 1.057 335 S CA 0.662 59.005 58.200 0.239 0.000 1.012 335 S CB -0.276 62.978 63.200 0.091 0.000 0.919 335 S HN 1.984 nan 8.310 nan 0.000 0.429 336 A N 1.246 124.140 122.820 0.123 0.000 3.168 336 A HA -0.142 4.173 4.320 -0.009 0.000 0.249 336 A C 0.606 178.219 177.584 0.048 0.000 1.280 336 A CA 1.867 53.932 52.037 0.047 0.000 1.128 336 A CB -2.076 16.925 19.000 0.002 0.000 1.160 336 A HN 0.973 nan 8.150 nan 0.000 0.900 337 R N -3.328 117.211 120.500 0.064 0.000 4.837 337 R HA 0.202 4.537 4.340 -0.009 0.000 0.225 337 R C 0.251 176.583 176.300 0.053 0.000 0.896 337 R CA -0.108 56.024 56.100 0.054 0.000 0.587 337 R CB -0.630 29.699 30.300 0.049 0.000 2.075 337 R HN 0.802 nan 8.270 nan 0.000 0.355 338 N N 2.375 121.102 118.700 0.044 0.000 2.828 338 N HA -0.213 4.522 4.740 -0.009 0.000 0.277 338 N C 0.151 175.684 175.510 0.039 0.000 0.971 338 N CA 0.991 54.062 53.050 0.035 0.000 0.861 338 N CB 0.028 38.523 38.487 0.014 0.000 0.925 338 N HN 0.441 nan 8.380 nan 0.000 0.585 339 R N 0.788 121.313 120.500 0.042 0.000 3.564 339 R HA -0.069 4.266 4.340 -0.009 0.000 0.211 339 R C 1.114 177.443 176.300 0.048 0.000 0.862 339 R CA 1.295 57.421 56.100 0.043 0.000 1.169 339 R CB -1.028 29.292 30.300 0.033 0.000 0.784 339 R HN 0.398 nan 8.270 nan 0.000 0.444 340 S N -2.729 113.001 115.700 0.051 0.000 1.929 340 S HA -0.238 4.226 4.470 -0.009 0.000 0.234 340 S C 0.142 174.789 174.600 0.077 0.000 1.022 340 S CA 1.338 59.584 58.200 0.076 0.000 1.520 340 S CB -1.821 61.431 63.200 0.086 0.000 1.942 340 S HN 1.287 nan 8.310 nan 0.000 0.555 341 A N 1.865 124.724 122.820 0.065 0.000 2.410 341 A HA 0.585 4.899 4.320 -0.009 0.000 0.292 341 A C 1.170 178.812 177.584 0.096 0.000 1.232 341 A CA 0.810 52.887 52.037 0.066 0.000 0.893 341 A CB 0.119 19.149 19.000 0.050 0.000 1.131 341 A HN 1.364 nan 8.150 nan 0.000 0.530 342 S N 2.607 118.390 115.700 0.137 0.000 2.547 342 S HA 0.080 4.544 4.470 -0.009 0.000 0.235 342 S C 0.500 175.212 174.600 0.187 0.000 0.980 342 S CA 0.519 58.847 58.200 0.213 0.000 0.941 342 S CB -0.352 63.060 63.200 0.353 0.000 0.763 342 S HN 0.546 nan 8.310 nan 0.000 0.532 343 I N 1.702 122.369 120.570 0.161 0.000 2.439 343 I HA 0.452 4.616 4.170 -0.009 0.000 0.285 343 I C -0.265 175.940 176.117 0.146 0.000 1.021 343 I CA -0.447 60.949 61.300 0.160 0.000 1.091 343 I CB 1.807 39.945 38.000 0.229 0.000 1.242 343 I HN 0.138 nan 8.210 nan 0.000 0.439 344 R N 7.377 127.925 120.500 0.080 0.000 2.437 344 R HA 0.534 4.869 4.340 -0.009 0.000 0.310 344 R C -0.622 175.691 176.300 0.023 0.000 0.955 344 R CA -0.629 55.510 56.100 0.065 0.000 0.851 344 R CB 1.302 31.621 30.300 0.032 0.000 1.161 344 R HN 0.581 nan 8.270 nan 0.000 0.446 345 I N 3.779 124.375 120.570 0.042 0.000 2.310 345 I HA 0.444 4.608 4.170 -0.009 0.000 0.287 345 I C -2.475 173.602 176.117 -0.066 0.000 1.073 345 I CA -3.248 58.034 61.300 -0.030 0.000 1.216 345 I CB 0.252 38.242 38.000 -0.016 0.000 1.415 345 I HN 0.460 nan 8.210 nan 0.000 0.480 346 P HA 0.012 nan 4.420 nan 0.000 0.270 346 P C 0.613 177.854 177.300 -0.098 0.000 1.223 346 P CA 0.017 63.061 63.100 -0.093 0.000 0.785 346 P CB 1.524 33.135 31.700 -0.147 0.000 0.923 347 V N 2.371 122.241 119.914 -0.073 0.000 4.170 347 V HA -0.096 4.018 4.120 -0.009 0.000 0.295 347 V C 1.158 177.198 176.094 -0.091 0.000 1.025 347 V CA 1.782 64.035 62.300 -0.079 0.000 1.092 347 V CB 0.097 31.889 31.823 -0.052 0.000 1.173 347 V HN 0.567 nan 8.190 nan 0.000 0.466 348 V N -2.431 117.434 119.914 -0.082 0.000 4.732 348 V HA 0.772 4.886 4.120 -0.009 0.000 0.145 348 V C 1.035 177.086 176.094 -0.072 0.000 1.249 348 V CA 1.044 63.292 62.300 -0.086 0.000 1.164 348 V CB -0.545 31.221 31.823 -0.095 0.000 1.415 348 V HN 2.716 nan 8.190 nan 0.000 0.617 349 A N 0.800 123.582 122.820 -0.062 0.000 4.951 349 A HA -0.136 4.178 4.320 -0.009 0.000 0.255 349 A C 0.714 178.267 177.584 -0.052 0.000 2.318 349 A CA 0.842 52.848 52.037 -0.051 0.000 0.714 349 A CB -2.419 16.552 19.000 -0.048 0.000 1.005 349 A HN 2.163 nan 8.150 nan 0.000 0.316 350 S N 2.618 118.287 115.700 -0.052 0.000 2.555 350 S HA 0.385 4.850 4.470 -0.009 0.000 0.293 350 S C -0.889 173.674 174.600 -0.062 0.000 1.248 350 S CA -0.028 58.141 58.200 -0.052 0.000 1.096 350 S CB 0.594 63.761 63.200 -0.055 0.000 0.881 350 S HN 0.763 nan 8.310 nan 0.000 0.498 351 P HA -0.156 nan 4.420 nan 0.000 0.221 351 P C 1.202 178.465 177.300 -0.062 0.000 1.145 351 P CA 0.694 63.763 63.100 -0.052 0.000 0.795 351 P CB 0.171 31.849 31.700 -0.037 0.000 0.775 352 K N 0.511 120.874 120.400 -0.062 0.000 2.144 352 K HA -0.123 4.191 4.320 -0.009 0.000 0.209 352 K C 1.177 177.714 176.600 -0.106 0.000 1.047 352 K CA 1.430 57.674 56.287 -0.071 0.000 0.927 352 K CB -0.575 31.888 32.500 -0.062 0.000 0.716 352 K HN 0.172 nan 8.250 nan 0.000 0.454 353 A N 1.429 124.177 122.820 -0.121 0.000 2.893 353 A HA 0.425 4.739 4.320 -0.009 0.000 0.333 353 A C -0.778 176.713 177.584 -0.155 0.000 1.152 353 A CA -0.667 51.267 52.037 -0.171 0.000 0.782 353 A CB 0.544 19.424 19.000 -0.200 0.000 1.108 353 A HN 0.054 nan 8.150 nan 0.000 0.469 354 R N 1.142 121.557 120.500 -0.141 0.000 2.514 354 R HA 0.825 5.159 4.340 -0.009 0.000 0.301 354 R C -0.237 175.975 176.300 -0.147 0.000 0.962 354 R CA -0.215 55.815 56.100 -0.117 0.000 0.882 354 R CB 0.759 31.018 30.300 -0.067 0.000 1.143 354 R HN 0.739 nan 8.270 nan 0.000 0.452 355 R N 3.050 123.447 120.500 -0.171 0.000 3.015 355 R HA 0.563 4.897 4.340 -0.009 0.000 0.258 355 R C -1.065 175.140 176.300 -0.159 0.000 1.172 355 R CA -0.864 55.097 56.100 -0.232 0.000 1.003 355 R CB 0.621 30.716 30.300 -0.343 0.000 1.326 355 R HN 0.330 nan 8.270 nan 0.000 0.449 356 I N 1.037 121.493 120.570 -0.191 0.000 2.447 356 I HA 0.316 4.480 4.170 -0.009 0.000 0.287 356 I C -0.917 175.141 176.117 -0.098 0.000 1.023 356 I CA -0.456 60.796 61.300 -0.080 0.000 1.083 356 I CB 1.779 39.804 38.000 0.043 0.000 1.245 356 I HN 0.686 nan 8.210 nan 0.000 0.434 357 E N 6.468 126.633 120.200 -0.059 0.000 2.114 357 E HA 0.389 4.733 4.350 -0.009 0.000 0.266 357 E C -1.149 175.471 176.600 0.033 0.000 0.896 357 E CA -0.487 55.967 56.400 0.090 0.000 0.750 357 E CB 1.780 31.558 29.700 0.131 0.000 1.121 357 E HN 0.405 nan 8.360 nan 0.000 0.413 358 V N 4.748 124.670 119.914 0.014 0.000 2.311 358 V HA 0.543 4.657 4.120 -0.009 0.000 0.275 358 V C -1.101 174.832 176.094 -0.268 0.000 1.022 358 V CA -0.660 61.574 62.300 -0.111 0.000 0.830 358 V CB 0.556 32.305 31.823 -0.125 0.000 1.012 358 V HN 0.566 nan 8.190 nan 0.000 0.452 359 R N 6.559 126.915 120.500 -0.241 0.000 2.255 359 R HA 0.770 5.105 4.340 -0.009 0.000 0.326 359 R C -0.104 176.197 176.300 0.002 0.000 0.986 359 R CA -0.110 55.850 56.100 -0.234 0.000 0.847 359 R CB 0.732 30.669 30.300 -0.606 0.000 1.111 359 R HN 0.918 nan 8.270 nan 0.000 0.452 360 F N -2.448 117.557 119.950 0.090 0.000 2.093 360 F HA 0.258 4.779 4.527 -0.010 0.000 0.443 360 F C -2.377 173.458 175.800 0.058 0.000 0.870 360 F CA -0.911 57.132 58.000 0.072 0.000 0.787 360 F CB -0.435 38.604 39.000 0.065 0.000 1.238 360 F HN 0.252 nan 8.300 nan 0.000 0.522 361 P HA 0.192 nan 4.420 nan 0.000 0.266 361 P C -1.235 176.135 177.300 0.116 0.000 1.195 361 P CA 0.764 63.945 63.100 0.135 0.000 0.768 361 P CB 0.644 32.338 31.700 -0.011 0.000 0.838 362 D N 1.861 122.311 120.400 0.084 0.000 2.619 362 D HA 0.291 4.925 4.640 -0.009 0.000 0.241 362 D C -2.149 174.187 176.300 0.061 0.000 1.087 362 D CA -2.449 51.600 54.000 0.082 0.000 0.851 362 D CB 0.618 41.469 40.800 0.084 0.000 1.474 362 D HN 0.075 nan 8.370 nan 0.000 0.478 363 P HA -0.258 nan 4.420 nan 0.000 0.223 363 P C 0.722 178.047 177.300 0.041 0.000 1.138 363 P CA 1.149 64.306 63.100 0.094 0.000 0.787 363 P CB -0.099 31.795 31.700 0.324 0.000 0.752 364 A N -1.683 121.170 122.820 0.056 0.000 2.337 364 A HA 0.496 4.811 4.320 -0.009 0.000 0.227 364 A C 1.072 178.654 177.584 -0.003 0.000 1.259 364 A CA 0.191 52.255 52.037 0.046 0.000 0.870 364 A CB -0.268 18.779 19.000 0.080 0.000 0.927 364 A HN 0.271 nan 8.150 nan 0.000 0.497 365 A N 0.601 123.378 122.820 -0.072 0.000 2.330 365 A HA 0.580 4.894 4.320 -0.009 0.000 0.329 365 A C -0.563 176.909 177.584 -0.186 0.000 1.135 365 A CA -0.940 51.042 52.037 -0.092 0.000 0.817 365 A CB 0.417 19.356 19.000 -0.102 0.000 1.269 365 A HN 0.392 nan 8.150 nan 0.000 0.469 366 N N 2.168 120.787 118.700 -0.136 0.000 2.431 366 N HA 0.217 4.952 4.740 -0.009 0.000 0.265 366 N C -2.527 172.729 175.510 -0.424 0.000 1.184 366 N CA -1.866 51.052 53.050 -0.219 0.000 0.943 366 N CB 0.172 38.612 38.487 -0.078 0.000 1.080 366 N HN 0.184 nan 8.380 nan 0.000 0.477 367 P HA -0.224 nan 4.420 nan 0.000 0.218 367 P C 0.737 177.511 177.300 -0.877 0.000 1.150 367 P CA 1.486 63.886 63.100 -1.168 0.000 0.841 367 P CB -0.042 31.146 31.700 -0.855 0.000 0.784 368 Y N -0.691 119.426 120.300 -0.306 0.000 2.034 368 Y HA -0.228 4.316 4.550 -0.009 0.000 0.269 368 Y C 2.524 178.338 175.900 -0.143 0.000 1.125 368 Y CA 0.612 58.624 58.100 -0.147 0.000 1.097 368 Y CB -1.306 37.099 38.460 -0.091 0.000 0.978 368 Y HN -0.193 nan 8.280 nan 0.000 0.480 369 L N -0.605 120.649 121.223 0.051 0.000 1.971 369 L HA -0.338 3.996 4.340 -0.009 0.000 0.215 369 L C 2.834 179.721 176.870 0.028 0.000 1.072 369 L CA 1.522 56.404 54.840 0.069 0.000 0.758 369 L CB -1.292 40.776 42.059 0.014 0.000 0.889 369 L HN 0.547 nan 8.230 nan 0.000 0.433 370 C N 0.620 119.840 119.300 -0.133 0.000 2.359 370 C HA -0.281 4.174 4.460 -0.009 0.000 0.277 370 C C 2.758 177.719 174.990 -0.049 0.000 1.192 370 C CA 1.211 60.137 59.018 -0.154 0.000 1.759 370 C CB -1.137 26.374 27.740 -0.381 0.000 2.038 370 C HN 0.432 nan 8.230 nan 0.000 0.448 371 F N 1.507 121.327 119.950 -0.216 0.000 2.043 371 F HA -0.179 4.343 4.527 -0.009 0.000 0.297 371 F C 2.748 178.488 175.800 -0.100 0.000 1.121 371 F CA 1.318 58.994 58.000 -0.540 0.000 1.199 371 F CB -1.008 37.435 39.000 -0.927 0.000 0.968 371 F HN 0.421 nan 8.300 nan 0.000 0.478 372 A N 0.724 123.655 122.820 0.186 0.000 1.859 372 A HA -0.330 3.984 4.320 -0.009 0.000 0.218 372 A C 2.366 180.126 177.584 0.294 0.000 1.242 372 A CA 2.653 54.818 52.037 0.214 0.000 0.661 372 A CB -1.588 17.485 19.000 0.121 0.000 0.842 372 A HN 0.401 nan 8.150 nan 0.000 0.455 373 A N -1.311 121.695 122.820 0.310 0.000 1.927 373 A HA -0.132 4.182 4.320 -0.009 0.000 0.220 373 A C 2.104 179.900 177.584 0.353 0.000 1.185 373 A CA 2.022 54.232 52.037 0.289 0.000 0.639 373 A CB -0.649 18.450 19.000 0.164 0.000 0.820 373 A HN 0.490 nan 8.150 nan 0.000 0.451 374 L N -0.423 121.017 121.223 0.361 0.000 1.956 374 L HA -0.190 4.145 4.340 -0.009 0.000 0.216 374 L C 2.508 179.638 176.870 0.432 0.000 1.073 374 L CA 2.006 57.108 54.840 0.435 0.000 0.762 374 L CB -1.295 41.111 42.059 0.578 0.000 0.889 374 L HN 0.512 nan 8.230 nan 0.000 0.433 375 L N -1.132 120.420 121.223 0.548 0.000 1.951 375 L HA -0.327 4.007 4.340 -0.009 0.000 0.222 375 L C 2.617 179.662 176.870 0.293 0.000 1.078 375 L CA 2.087 57.230 54.840 0.505 0.000 0.778 375 L CB -0.482 41.901 42.059 0.540 0.000 0.893 375 L HN 0.318 nan 8.230 nan 0.000 0.436 376 M N -0.462 119.297 119.600 0.266 0.000 2.146 376 M HA -0.298 4.176 4.480 -0.009 0.000 0.251 376 M C 2.248 178.706 176.300 0.264 0.000 1.083 376 M CA 2.298 57.704 55.300 0.176 0.000 1.076 376 M CB -1.568 31.108 32.600 0.127 0.000 1.332 376 M HN 0.541 nan 8.290 nan 0.000 0.400 377 A N -0.807 122.210 122.820 0.329 0.000 1.831 377 A HA 0.146 4.461 4.320 -0.009 0.000 0.213 377 A C 2.349 179.920 177.584 -0.021 0.000 1.223 377 A CA 1.756 53.921 52.037 0.212 0.000 0.604 377 A CB -1.630 17.427 19.000 0.094 0.000 0.878 377 A HN 0.475 nan 8.150 nan 0.000 0.450 378 G N 0.666 109.295 108.800 -0.285 0.000 2.873 378 G HA2 -0.403 3.551 3.960 -0.009 0.000 0.233 378 G HA3 -0.403 3.551 3.960 -0.009 0.000 0.233 378 G C 1.380 175.836 174.900 -0.741 0.000 1.124 378 G CA 2.397 46.765 45.100 -1.219 0.000 0.747 378 G HN 1.040 nan 8.290 nan 0.000 0.644 379 L N -0.226 120.880 121.223 -0.194 0.000 2.162 379 L HA 0.284 4.619 4.340 -0.009 0.000 0.205 379 L C 1.984 178.929 176.870 0.126 0.000 1.086 379 L CA 2.147 57.054 54.840 0.113 0.000 0.778 379 L CB -1.301 40.930 42.059 0.288 0.000 0.928 379 L HN 0.253 nan 8.230 nan 0.000 0.446 380 D N 0.246 120.733 120.400 0.145 0.000 2.271 380 D HA -0.145 4.490 4.640 -0.009 0.000 0.207 380 D C 2.038 178.429 176.300 0.151 0.000 0.983 380 D CA 1.579 55.682 54.000 0.172 0.000 0.878 380 D CB -0.258 40.674 40.800 0.220 0.000 0.920 380 D HN 0.459 nan 8.370 nan 0.000 0.479 381 G N 0.402 109.267 108.800 0.109 0.000 2.456 381 G HA2 -0.134 3.821 3.960 -0.009 0.000 0.213 381 G HA3 -0.134 3.821 3.960 -0.009 0.000 0.213 381 G C 1.621 176.663 174.900 0.236 0.000 1.215 381 G CA 0.415 45.593 45.100 0.131 0.000 0.805 381 G HN 0.276 nan 8.290 nan 0.000 0.537 382 I N 0.824 121.521 120.570 0.211 0.000 2.147 382 I HA -0.182 3.982 4.170 -0.009 0.000 0.245 382 I C 2.405 178.549 176.117 0.045 0.000 1.059 382 I CA 1.480 62.895 61.300 0.192 0.000 1.320 382 I CB -0.433 37.686 38.000 0.198 0.000 1.021 382 I HN 0.147 nan 8.210 nan 0.000 0.415 383 K N 1.120 121.577 120.400 0.095 0.000 2.345 383 K HA -0.126 4.188 4.320 -0.009 0.000 0.247 383 K C 0.680 177.319 176.600 0.065 0.000 0.935 383 K CA 0.450 56.781 56.287 0.073 0.000 1.019 383 K CB -0.749 31.823 32.500 0.119 0.000 1.182 383 K HN 0.456 nan 8.250 nan 0.000 0.677 384 N N 2.330 121.086 118.700 0.094 0.000 2.381 384 N HA -0.096 4.639 4.740 -0.009 0.000 0.288 384 N C 0.235 175.838 175.510 0.154 0.000 1.346 384 N CA 0.373 53.481 53.050 0.097 0.000 0.970 384 N CB 0.015 38.555 38.487 0.088 0.000 1.351 384 N HN 0.450 nan 8.380 nan 0.000 0.488 385 K N 1.771 122.276 120.400 0.176 0.000 1.783 385 K HA -0.346 3.969 4.320 -0.009 0.000 0.115 385 K C 0.083 177.004 176.600 0.535 0.000 1.071 385 K CA 1.302 57.822 56.287 0.387 0.000 0.377 385 K CB -1.057 31.586 32.500 0.239 0.000 0.613 385 K HN 0.540 nan 8.250 nan 0.000 0.922 386 I N 0.949 121.670 120.570 0.252 0.000 8.150 386 I HA -0.183 3.981 4.170 -0.009 0.000 0.126 386 I C -0.873 175.215 176.117 -0.048 0.000 1.852 386 I CA 1.650 63.009 61.300 0.098 0.000 2.037 386 I CB -0.235 37.821 38.000 0.094 0.000 3.778 386 I HN 0.743 nan 8.210 nan 0.000 0.169 387 H N 8.863 127.831 119.070 -0.170 0.000 3.096 387 H HA 0.358 4.908 4.556 -0.009 0.000 0.335 387 H C -2.148 173.097 175.328 -0.138 0.000 0.990 387 H CA -1.300 54.586 56.048 -0.270 0.000 1.393 387 H CB 1.932 31.534 29.762 -0.267 0.000 1.742 387 H HN 0.388 nan 8.280 nan 0.000 0.501 388 P HA -0.261 nan 4.420 nan 0.000 0.221 388 P C 0.887 177.970 177.300 -0.361 0.000 1.107 388 P CA 2.597 65.487 63.100 -0.351 0.000 0.986 388 P CB 0.068 31.556 31.700 -0.354 0.000 0.774 389 G N -1.313 106.996 108.800 -0.818 0.000 2.464 389 G HA2 -0.131 3.823 3.960 -0.009 0.000 0.216 389 G HA3 -0.131 3.823 3.960 -0.009 0.000 0.216 389 G C -0.886 173.945 174.900 -0.115 0.000 1.186 389 G CA 0.010 44.945 45.100 -0.275 0.000 1.010 389 G HN 0.417 nan 8.290 nan 0.000 0.585 390 E N 2.449 122.558 120.200 -0.151 0.000 2.280 390 E HA 0.634 4.978 4.350 -0.009 0.000 0.264 390 E C -1.625 174.582 176.600 -0.654 0.000 1.064 390 E CA -1.143 55.096 56.400 -0.268 0.000 0.900 390 E CB 1.047 30.620 29.700 -0.212 0.000 1.123 390 E HN 0.482 nan 8.360 nan 0.000 0.418 391 P HA 0.051 nan 4.420 nan 0.000 0.277 391 P C 0.218 177.220 177.300 -0.497 0.000 1.271 391 P CA -0.425 62.036 63.100 -1.066 0.000 0.795 391 P CB 0.818 32.164 31.700 -0.590 0.000 1.101 392 M N 0.650 120.036 119.600 -0.356 0.000 2.214 392 M HA -0.079 4.396 4.480 -0.009 0.000 0.257 392 M C 0.452 176.677 176.300 -0.125 0.000 1.125 392 M CA 1.924 57.109 55.300 -0.192 0.000 1.099 392 M CB -2.090 30.436 32.600 -0.123 0.000 1.209 392 M HN 0.426 nan 8.290 nan 0.000 0.448 393 D N -0.605 119.755 120.400 -0.067 0.000 2.978 393 D HA -0.175 4.460 4.640 -0.009 0.000 0.205 393 D C -0.402 175.863 176.300 -0.058 0.000 1.093 393 D CA 0.998 54.977 54.000 -0.035 0.000 1.006 393 D CB -1.029 39.759 40.800 -0.021 0.000 1.116 393 D HN 0.407 nan 8.370 nan 0.000 0.419 394 K N 0.421 120.773 120.400 -0.080 0.000 2.752 394 K HA 0.257 4.572 4.320 -0.009 0.000 0.199 394 K C -0.625 175.908 176.600 -0.112 0.000 1.069 394 K CA -0.733 55.483 56.287 -0.118 0.000 1.033 394 K CB 0.952 33.377 32.500 -0.124 0.000 1.229 394 K HN 0.033 nan 8.250 nan 0.000 0.572 395 N N 2.660 121.307 118.700 -0.089 0.000 2.359 395 N HA -0.106 4.628 4.740 -0.009 0.000 0.261 395 N C 1.372 176.896 175.510 0.023 0.000 1.267 395 N CA 0.095 53.147 53.050 0.003 0.000 0.864 395 N CB 0.440 38.987 38.487 0.100 0.000 1.063 395 N HN 0.602 nan 8.380 nan 0.000 0.474 396 L N 5.818 127.091 121.223 0.084 0.000 2.645 396 L HA -0.449 3.886 4.340 -0.009 0.000 0.241 396 L C 1.427 178.387 176.870 0.149 0.000 2.000 396 L CA 2.604 57.513 54.840 0.115 0.000 0.772 396 L CB -1.266 40.891 42.059 0.164 0.000 1.505 396 L HN 0.968 nan 8.230 nan 0.000 0.393 397 Y N 0.740 121.064 120.300 0.041 0.000 3.091 397 Y HA -0.290 4.254 4.550 -0.009 0.000 0.217 397 Y C -0.579 175.330 175.900 0.015 0.000 1.070 397 Y CA 0.398 58.515 58.100 0.029 0.000 1.389 397 Y CB -1.647 36.837 38.460 0.040 0.000 1.135 397 Y HN 0.435 nan 8.280 nan 0.000 0.684 398 D N 2.737 123.238 120.400 0.168 0.000 2.392 398 D HA 0.190 4.825 4.640 -0.009 0.000 0.228 398 D C 0.367 176.710 176.300 0.072 0.000 1.074 398 D CA -0.338 53.718 54.000 0.095 0.000 0.838 398 D CB 1.432 42.234 40.800 0.004 0.000 1.067 398 D HN 0.492 nan 8.370 nan 0.000 0.511 399 L N 4.383 125.653 121.223 0.078 0.000 4.037 399 L HA -0.249 4.085 4.340 -0.009 0.000 0.495 399 L C -1.583 175.312 176.870 0.041 0.000 1.050 399 L CA 0.138 55.008 54.840 0.050 0.000 0.670 399 L CB -0.838 41.240 42.059 0.032 0.000 1.178 399 L HN 0.277 nan 8.230 nan 0.000 0.733 400 P HA -0.360 nan 4.420 nan 0.000 0.231 400 P C -1.348 175.969 177.300 0.028 0.000 0.982 400 P CA 3.265 66.389 63.100 0.040 0.000 1.072 400 P CB -1.480 30.236 31.700 0.027 0.000 0.706 401 P HA -0.123 nan 4.420 nan 0.000 0.206 401 P C 0.700 178.006 177.300 0.011 0.000 1.085 401 P CA 0.791 63.897 63.100 0.010 0.000 0.746 401 P CB -0.497 31.207 31.700 0.007 0.000 0.586 402 E N -0.030 120.175 120.200 0.008 0.000 2.405 402 E HA -0.318 4.026 4.350 -0.009 0.000 0.240 402 E C -0.197 176.402 176.600 -0.001 0.000 1.269 402 E CA 1.002 57.405 56.400 0.005 0.000 0.716 402 E CB -1.000 28.707 29.700 0.012 0.000 1.228 402 E HN 0.351 nan 8.360 nan 0.000 0.393 403 E N -4.551 115.647 120.200 -0.003 0.000 3.760 403 E HA -0.377 3.967 4.350 -0.009 0.000 0.317 403 E C 1.077 177.672 176.600 -0.008 0.000 0.730 403 E CA 1.516 57.912 56.400 -0.008 0.000 1.106 403 E CB -1.967 27.725 29.700 -0.013 0.000 1.574 403 E HN 0.586 nan 8.360 nan 0.000 0.451 404 A N 1.389 124.208 122.820 -0.001 0.000 1.978 404 A HA -0.243 4.072 4.320 -0.009 0.000 0.220 404 A C 2.168 179.757 177.584 0.009 0.000 1.170 404 A CA 2.480 54.521 52.037 0.005 0.000 0.636 404 A CB -0.531 18.483 19.000 0.023 0.000 0.810 404 A HN 0.490 nan 8.150 nan 0.000 0.448 405 K N -0.077 120.327 120.400 0.008 0.000 2.097 405 K HA -0.100 4.215 4.320 -0.009 0.000 0.205 405 K C 1.838 178.436 176.600 -0.003 0.000 1.050 405 K CA 1.449 57.739 56.287 0.005 0.000 0.938 405 K CB -0.264 32.237 32.500 0.003 0.000 0.718 405 K HN 0.432 nan 8.250 nan 0.000 0.442 406 E N 1.189 121.385 120.200 -0.007 0.000 2.072 406 E HA -0.138 4.206 4.350 -0.009 0.000 0.191 406 E C 0.550 177.140 176.600 -0.017 0.000 0.985 406 E CA 0.253 56.645 56.400 -0.013 0.000 0.801 406 E CB 0.004 29.695 29.700 -0.015 0.000 0.750 406 E HN 0.310 nan 8.360 nan 0.000 0.452 407 I N 3.165 123.725 120.570 -0.017 0.000 2.989 407 I HA -0.102 4.062 4.170 -0.009 0.000 0.311 407 I C -2.053 174.053 176.117 -0.019 0.000 1.221 407 I CA -0.991 60.296 61.300 -0.021 0.000 1.449 407 I CB 0.064 38.054 38.000 -0.015 0.000 1.325 407 I HN -0.042 nan 8.210 nan 0.000 0.557 408 P HA 0.051 nan 4.420 nan 0.000 0.263 408 P C -0.856 176.431 177.300 -0.021 0.000 1.195 408 P CA 0.135 63.218 63.100 -0.028 0.000 0.762 408 P CB 0.397 32.077 31.700 -0.034 0.000 0.799 409 Q N 1.551 121.336 119.800 -0.025 0.000 2.348 409 Q HA 0.236 4.571 4.340 -0.009 0.000 0.271 409 Q C 0.316 176.285 176.000 -0.051 0.000 1.067 409 Q CA -0.930 54.859 55.803 -0.024 0.000 0.839 409 Q CB 2.043 30.775 28.738 -0.010 0.000 1.354 409 Q HN 0.107 nan 8.270 nan 0.000 0.447 410 V N 1.796 121.670 119.914 -0.066 0.000 3.488 410 V HA -0.067 4.047 4.120 -0.009 0.000 0.286 410 V C 0.815 176.844 176.094 -0.108 0.000 1.206 410 V CA 1.563 63.766 62.300 -0.162 0.000 1.238 410 V CB -1.729 29.968 31.823 -0.211 0.000 1.004 410 V HN 0.940 nan 8.190 nan 0.000 0.445 411 A N -0.336 122.450 122.820 -0.055 0.000 2.816 411 A HA -0.174 4.140 4.320 -0.009 0.000 0.270 411 A C 1.204 178.794 177.584 0.009 0.000 1.413 411 A CA 0.648 52.668 52.037 -0.027 0.000 0.866 411 A CB -2.272 16.716 19.000 -0.021 0.000 1.032 411 A HN 1.610 nan 8.150 nan 0.000 0.642 412 G N -0.701 108.130 108.800 0.052 0.000 2.115 412 G HA2 0.476 4.430 3.960 -0.009 0.000 0.244 412 G HA3 0.476 4.430 3.960 -0.009 0.000 0.244 412 G C 0.458 175.244 174.900 -0.191 0.000 1.105 412 G CA 1.113 46.283 45.100 0.117 0.000 0.893 412 G HN 2.103 nan 8.290 nan 0.000 0.443 413 S N 1.419 116.648 115.700 -0.784 0.000 3.573 413 S HA -0.171 4.293 4.470 -0.009 0.000 0.853 413 S C 0.955 174.967 174.600 -0.980 0.000 0.417 413 S CA 0.032 57.652 58.200 -0.966 0.000 1.418 413 S CB -1.562 61.429 63.200 -0.348 0.000 0.841 413 S HN 1.054 nan 8.310 nan 0.000 1.109 414 L N 1.838 122.326 121.223 -1.225 0.000 2.199 414 L HA -0.406 3.928 4.340 -0.009 0.000 0.248 414 L C 2.576 179.316 176.870 -0.218 0.000 1.116 414 L CA 2.874 57.456 54.840 -0.429 0.000 0.843 414 L CB -0.508 41.528 42.059 -0.038 0.000 0.961 414 L HN 0.978 nan 8.230 nan 0.000 0.441 415 E N -0.411 119.697 120.200 -0.152 0.000 2.246 415 E HA -0.423 3.921 4.350 -0.009 0.000 0.232 415 E C 1.830 178.376 176.600 -0.089 0.000 1.087 415 E CA 2.587 58.930 56.400 -0.094 0.000 0.964 415 E CB -0.427 29.221 29.700 -0.086 0.000 0.827 415 E HN 0.623 nan 8.360 nan 0.000 0.476 416 E N -0.312 119.809 120.200 -0.130 0.000 2.048 416 E HA -0.316 4.029 4.350 -0.009 0.000 0.202 416 E C 2.006 178.566 176.600 -0.067 0.000 1.021 416 E CA 1.808 58.145 56.400 -0.105 0.000 0.825 416 E CB -0.445 29.172 29.700 -0.139 0.000 0.756 416 E HN 0.431 nan 8.360 nan 0.000 0.454 417 A N 1.278 124.043 122.820 -0.091 0.000 1.883 417 A HA -0.204 4.110 4.320 -0.009 0.000 0.217 417 A C 2.326 179.942 177.584 0.053 0.000 1.186 417 A CA 1.514 53.560 52.037 0.015 0.000 0.624 417 A CB -0.871 18.193 19.000 0.107 0.000 0.822 417 A HN 0.424 nan 8.150 nan 0.000 0.444 418 L N -0.577 120.667 121.223 0.035 0.000 1.997 418 L HA -0.309 4.025 4.340 -0.009 0.000 0.216 418 L C 2.384 179.281 176.870 0.045 0.000 1.074 418 L CA 2.538 57.410 54.840 0.053 0.000 0.763 418 L CB -1.228 40.841 42.059 0.015 0.000 0.890 418 L HN 0.496 nan 8.230 nan 0.000 0.434 419 N N -0.237 118.474 118.700 0.017 0.000 2.005 419 N HA -0.217 4.517 4.740 -0.009 0.000 0.199 419 N C 1.828 177.358 175.510 0.032 0.000 1.054 419 N CA 1.993 55.053 53.050 0.016 0.000 0.864 419 N CB -0.481 38.003 38.487 -0.005 0.000 1.063 419 N HN 0.399 nan 8.380 nan 0.000 0.428 420 A N 1.174 124.014 122.820 0.033 0.000 1.887 420 A HA -0.306 4.009 4.320 -0.009 0.000 0.225 420 A C 2.220 179.850 177.584 0.078 0.000 1.464 420 A CA 2.301 54.370 52.037 0.052 0.000 0.717 420 A CB -1.462 17.572 19.000 0.056 0.000 0.848 420 A HN 0.439 nan 8.150 nan 0.000 0.477 421 L N -0.835 120.439 121.223 0.086 0.000 2.051 421 L HA -0.290 4.044 4.340 -0.009 0.000 0.214 421 L C 2.324 179.225 176.870 0.051 0.000 1.076 421 L CA 2.636 57.523 54.840 0.078 0.000 0.758 421 L CB -0.476 41.628 42.059 0.074 0.000 0.890 421 L HN 0.634 nan 8.230 nan 0.000 0.433 422 D N -0.661 119.769 120.400 0.050 0.000 2.158 422 D HA -0.214 4.420 4.640 -0.009 0.000 0.197 422 D C 1.904 178.226 176.300 0.037 0.000 0.995 422 D CA 1.561 55.583 54.000 0.037 0.000 0.846 422 D CB 0.115 40.934 40.800 0.031 0.000 0.941 422 D HN 0.252 nan 8.370 nan 0.000 0.456 423 L N 0.215 121.467 121.223 0.050 0.000 2.145 423 L HA 0.072 4.406 4.340 -0.009 0.000 0.201 423 L C 2.081 179.004 176.870 0.089 0.000 1.075 423 L CA 1.029 55.904 54.840 0.058 0.000 0.773 423 L CB -0.894 41.196 42.059 0.052 0.000 0.936 423 L HN -0.030 nan 8.230 nan 0.000 0.451 424 D N -0.292 120.187 120.400 0.132 0.000 2.221 424 D HA -0.170 4.464 4.640 -0.009 0.000 0.204 424 D C 1.741 178.155 176.300 0.190 0.000 0.982 424 D CA 0.289 54.434 54.000 0.240 0.000 0.857 424 D CB 0.201 41.217 40.800 0.359 0.000 0.934 424 D HN 0.022 nan 8.370 nan 0.000 0.475 425 R N 0.651 121.174 120.500 0.037 0.000 2.373 425 R HA -0.296 4.038 4.340 -0.009 0.000 0.175 425 R C 1.741 177.934 176.300 -0.178 0.000 0.903 425 R CA 1.736 57.784 56.100 -0.086 0.000 0.256 425 R CB -1.553 28.734 30.300 -0.021 0.000 0.628 425 R HN 0.303 nan 8.270 nan 0.000 0.234 426 E N -0.220 119.960 120.200 -0.033 0.000 2.223 426 E HA -0.250 4.094 4.350 -0.009 0.000 0.249 426 E C 1.834 178.368 176.600 -0.109 0.000 1.008 426 E CA 2.176 58.572 56.400 -0.006 0.000 0.975 426 E CB -1.120 28.650 29.700 0.116 0.000 0.901 426 E HN 0.610 nan 8.360 nan 0.000 0.537 427 F N 0.091 119.961 119.950 -0.133 0.000 2.304 427 F HA -0.215 4.307 4.527 -0.010 0.000 0.301 427 F C 1.864 177.569 175.800 -0.159 0.000 1.052 427 F CA 0.817 58.707 58.000 -0.185 0.000 1.389 427 F CB -0.244 38.488 39.000 -0.447 0.000 1.081 427 F HN 0.026 nan 8.300 nan 0.000 0.538 428 L N 0.917 121.378 121.223 -1.270 0.000 2.062 428 L HA 0.038 4.372 4.340 -0.009 0.000 0.202 428 L C 2.574 179.302 176.870 -0.237 0.000 1.079 428 L CA 1.440 55.736 54.840 -0.907 0.000 0.755 428 L CB -1.597 39.745 42.059 -1.195 0.000 0.913 428 L HN 0.121 nan 8.230 nan 0.000 0.445 429 K N -0.019 120.258 120.400 -0.205 0.000 2.242 429 K HA -0.145 4.169 4.320 -0.009 0.000 0.206 429 K C 0.680 177.255 176.600 -0.042 0.000 1.045 429 K CA 0.950 57.205 56.287 -0.054 0.000 0.930 429 K CB -0.195 32.266 32.500 -0.065 0.000 0.726 429 K HN 0.334 nan 8.250 nan 0.000 0.462 430 A N -0.059 122.709 122.820 -0.086 0.000 2.438 430 A HA 0.421 4.736 4.320 -0.009 0.000 0.280 430 A C 0.988 178.510 177.584 -0.103 0.000 1.160 430 A CA 0.480 52.493 52.037 -0.042 0.000 0.821 430 A CB -0.220 18.773 19.000 -0.012 0.000 1.101 430 A HN 0.511 nan 8.150 nan 0.000 0.515 431 G N 1.261 110.100 108.800 0.065 0.000 2.391 431 G HA2 0.217 4.171 3.960 -0.009 0.000 0.204 431 G HA3 0.217 4.171 3.960 -0.009 0.000 0.204 431 G C 1.414 176.380 174.900 0.110 0.000 1.012 431 G CA 0.855 46.079 45.100 0.208 0.000 0.651 431 G HN 2.554 nan 8.290 nan 0.000 0.494 432 G N -1.386 107.417 108.800 0.006 0.000 2.278 432 G HA2 0.093 4.047 3.960 -0.009 0.000 0.210 432 G HA3 0.093 4.047 3.960 -0.009 0.000 0.210 432 G C 1.079 175.934 174.900 -0.075 0.000 1.000 432 G CA 1.150 46.246 45.100 -0.006 0.000 0.635 432 G HN 2.067 nan 8.290 nan 0.000 0.495 433 V N 1.666 121.502 119.914 -0.131 0.000 2.415 433 V HA 0.536 4.650 4.120 -0.009 0.000 0.252 433 V C -0.146 175.787 176.094 -0.268 0.000 1.043 433 V CA 0.734 62.863 62.300 -0.286 0.000 1.149 433 V CB -1.669 29.986 31.823 -0.280 0.000 1.143 433 V HN 1.084 nan 8.190 nan 0.000 0.478 434 F N 2.816 122.693 119.950 -0.121 0.000 2.164 434 F HA -0.092 4.430 4.527 -0.010 0.000 0.530 434 F C 0.305 176.049 175.800 -0.093 0.000 1.300 434 F CA 0.295 58.219 58.000 -0.127 0.000 1.698 434 F CB -1.314 37.565 39.000 -0.202 0.000 2.723 434 F HN 0.521 nan 8.300 nan 0.000 0.722 435 T N 2.752 117.385 114.554 0.131 0.000 2.874 435 T HA 0.245 4.589 4.350 -0.009 0.000 0.281 435 T C 1.008 175.764 174.700 0.093 0.000 0.994 435 T CA -0.501 61.650 62.100 0.084 0.000 1.015 435 T CB 1.355 70.261 68.868 0.063 0.000 1.028 435 T HN 0.451 nan 8.240 nan 0.000 0.523 436 D N 0.728 121.164 120.400 0.060 0.000 2.087 436 D HA -0.118 4.516 4.640 -0.009 0.000 0.192 436 D C 2.039 178.375 176.300 0.060 0.000 0.993 436 D CA 1.176 55.204 54.000 0.047 0.000 0.828 436 D CB -0.050 40.773 40.800 0.038 0.000 0.968 436 D HN 0.489 nan 8.370 nan 0.000 0.448 437 E N 0.916 121.155 120.200 0.065 0.000 2.081 437 E HA -0.322 4.023 4.350 -0.009 0.000 0.235 437 E C 2.043 178.696 176.600 0.089 0.000 1.043 437 E CA 1.383 57.824 56.400 0.069 0.000 0.924 437 E CB -1.052 28.692 29.700 0.073 0.000 0.821 437 E HN 0.233 nan 8.360 nan 0.000 0.517 438 A N 1.982 124.866 122.820 0.106 0.000 1.883 438 A HA -0.329 3.985 4.320 -0.009 0.000 0.232 438 A C 2.320 180.013 177.584 0.182 0.000 1.671 438 A CA 2.820 54.949 52.037 0.152 0.000 0.748 438 A CB -1.206 17.914 19.000 0.201 0.000 0.850 438 A HN 0.356 nan 8.150 nan 0.000 0.488 439 I N -0.314 120.345 120.570 0.150 0.000 2.068 439 I HA -0.301 3.863 4.170 -0.009 0.000 0.238 439 I C 2.187 178.379 176.117 0.124 0.000 1.046 439 I CA 2.437 63.780 61.300 0.071 0.000 1.306 439 I CB -1.688 36.302 38.000 -0.016 0.000 1.023 439 I HN 0.411 nan 8.210 nan 0.000 0.399 440 D N 0.996 121.448 120.400 0.087 0.000 2.157 440 D HA -0.192 4.443 4.640 -0.009 0.000 0.197 440 D C 2.176 178.523 176.300 0.078 0.000 0.995 440 D CA 1.901 55.943 54.000 0.070 0.000 0.860 440 D CB -0.590 40.240 40.800 0.050 0.000 1.016 440 D HN 0.337 nan 8.370 nan 0.000 0.452 441 A N 0.336 123.197 122.820 0.070 0.000 1.906 441 A HA -0.336 3.978 4.320 -0.009 0.000 0.222 441 A C 2.241 179.866 177.584 0.068 0.000 1.282 441 A CA 2.555 54.621 52.037 0.049 0.000 0.675 441 A CB -1.619 17.408 19.000 0.044 0.000 0.838 441 A HN 0.473 nan 8.150 nan 0.000 0.469 442 Y N 0.651 120.962 120.300 0.019 0.000 1.974 442 Y HA -0.335 4.210 4.550 -0.009 0.000 0.255 442 Y C 2.245 178.154 175.900 0.016 0.000 1.125 442 Y CA 2.193 60.308 58.100 0.026 0.000 1.085 442 Y CB -0.391 38.093 38.460 0.041 0.000 0.957 442 Y HN 0.341 nan 8.280 nan 0.000 0.484 443 I N 0.633 121.255 120.570 0.086 0.000 2.345 443 I HA -0.518 3.647 4.170 -0.009 0.000 0.228 443 I C 2.689 178.728 176.117 -0.130 0.000 0.960 443 I CA 2.134 63.415 61.300 -0.032 0.000 1.262 443 I CB -2.046 35.988 38.000 0.057 0.000 0.969 443 I HN 0.552 nan 8.210 nan 0.000 0.385 444 A N 0.438 123.223 122.820 -0.059 0.000 2.001 444 A HA -0.266 4.048 4.320 -0.009 0.000 0.224 444 A C 2.392 179.923 177.584 -0.088 0.000 1.203 444 A CA 2.283 54.287 52.037 -0.055 0.000 0.667 444 A CB -0.970 18.014 19.000 -0.026 0.000 0.823 444 A HN 0.515 nan 8.150 nan 0.000 0.473 445 L N -1.802 119.335 121.223 -0.142 0.000 2.004 445 L HA -0.127 4.207 4.340 -0.009 0.000 0.205 445 L C 2.795 179.561 176.870 -0.173 0.000 1.089 445 L CA 1.063 55.810 54.840 -0.155 0.000 0.756 445 L CB -0.459 41.488 42.059 -0.188 0.000 0.900 445 L HN 0.264 nan 8.230 nan 0.000 0.440 446 R N 0.064 120.391 120.500 -0.289 0.000 2.153 446 R HA -0.244 4.091 4.340 -0.009 0.000 0.252 446 R C 2.047 178.276 176.300 -0.119 0.000 1.158 446 R CA 1.211 57.179 56.100 -0.220 0.000 0.975 446 R CB -1.309 28.812 30.300 -0.298 0.000 0.871 446 R HN 0.219 nan 8.270 nan 0.000 0.450 447 R N 1.307 121.739 120.500 -0.114 0.000 2.113 447 R HA -0.130 4.205 4.340 -0.009 0.000 0.231 447 R C 2.107 178.376 176.300 -0.052 0.000 1.129 447 R CA 2.030 58.090 56.100 -0.066 0.000 0.915 447 R CB -0.751 29.517 30.300 -0.053 0.000 0.837 447 R HN 0.482 nan 8.270 nan 0.000 0.430 448 E N 0.177 120.346 120.200 -0.051 0.000 2.082 448 E HA -0.302 4.042 4.350 -0.009 0.000 0.215 448 E C 1.859 178.440 176.600 -0.031 0.000 1.048 448 E CA 2.235 58.613 56.400 -0.036 0.000 0.869 448 E CB -0.308 29.371 29.700 -0.035 0.000 0.773 448 E HN 0.550 nan 8.360 nan 0.000 0.466 449 E N 0.775 120.954 120.200 -0.036 0.000 2.048 449 E HA -0.291 4.053 4.350 -0.009 0.000 0.202 449 E C 2.017 178.605 176.600 -0.019 0.000 1.021 449 E CA 1.638 58.023 56.400 -0.025 0.000 0.825 449 E CB -0.405 29.280 29.700 -0.025 0.000 0.756 449 E HN 0.304 nan 8.360 nan 0.000 0.454 450 D N 1.111 121.498 120.400 -0.022 0.000 2.170 450 D HA -0.230 4.405 4.640 -0.009 0.000 0.193 450 D C 1.505 177.794 176.300 -0.018 0.000 1.004 450 D CA 1.984 55.974 54.000 -0.018 0.000 0.860 450 D CB -0.052 40.732 40.800 -0.026 0.000 0.931 450 D HN 0.084 nan 8.370 nan 0.000 0.448 451 D N -0.741 119.647 120.400 -0.020 0.000 2.077 451 D HA -0.149 4.485 4.640 -0.009 0.000 0.197 451 D C 2.054 178.347 176.300 -0.011 0.000 0.983 451 D CA 1.218 55.208 54.000 -0.016 0.000 0.841 451 D CB -0.616 40.174 40.800 -0.017 0.000 0.992 451 D HN 0.158 nan 8.370 nan 0.000 0.450 452 R N 1.033 121.526 120.500 -0.010 0.000 2.159 452 R HA -0.201 4.134 4.340 -0.009 0.000 0.252 452 R C 1.997 178.294 176.300 -0.005 0.000 1.144 452 R CA 1.706 57.803 56.100 -0.006 0.000 0.961 452 R CB -0.916 29.381 30.300 -0.006 0.000 0.877 452 R HN 0.103 nan 8.270 nan 0.000 0.444 453 V N 1.056 120.966 119.914 -0.008 0.000 2.255 453 V HA -0.300 3.814 4.120 -0.009 0.000 0.247 453 V C 2.454 178.549 176.094 0.002 0.000 1.051 453 V CA 2.540 64.838 62.300 -0.004 0.000 1.018 453 V CB -0.634 31.187 31.823 -0.002 0.000 0.641 453 V HN 0.576 nan 8.190 nan 0.000 0.445 454 R N 0.182 120.680 120.500 -0.003 0.000 2.119 454 R HA 0.008 4.342 4.340 -0.009 0.000 0.222 454 R C 1.927 178.225 176.300 -0.003 0.000 1.088 454 R CA 1.364 57.461 56.100 -0.004 0.000 0.984 454 R CB -0.925 29.366 30.300 -0.015 0.000 0.884 454 R HN 0.365 nan 8.270 nan 0.000 0.447 455 M N 1.113 120.711 119.600 -0.003 0.000 2.213 455 M HA -0.023 4.451 4.480 -0.009 0.000 0.263 455 M C 0.115 176.420 176.300 0.009 0.000 1.062 455 M CA 1.242 56.542 55.300 0.000 0.000 1.105 455 M CB -0.191 32.410 32.600 0.001 0.000 1.385 455 M HN 0.031 nan 8.290 nan 0.000 0.417 456 T N 3.198 117.760 114.554 0.012 0.000 2.752 456 T HA 0.220 4.564 4.350 -0.009 0.000 0.295 456 T C -2.212 172.505 174.700 0.029 0.000 0.923 456 T CA -1.125 60.989 62.100 0.023 0.000 1.112 456 T CB 0.154 69.032 68.868 0.017 0.000 0.884 456 T HN 0.101 nan 8.240 nan 0.000 0.525 457 P HA 0.110 nan 4.420 nan 0.000 0.271 457 P C -0.658 176.683 177.300 0.069 0.000 1.216 457 P CA -0.287 62.822 63.100 0.016 0.000 0.776 457 P CB 0.458 32.139 31.700 -0.031 0.000 0.881 458 H N 3.946 122.982 119.070 -0.057 0.000 2.562 458 H HA 0.192 4.743 4.556 -0.009 0.000 0.314 458 H C -1.336 173.996 175.328 0.006 0.000 1.079 458 H CA -1.917 54.117 56.048 -0.023 0.000 1.349 458 H CB 1.111 30.842 29.762 -0.052 0.000 1.432 458 H HN 0.231 nan 8.280 nan 0.000 0.479 459 P HA -0.306 nan 4.420 nan 0.000 0.218 459 P C 1.605 179.137 177.300 0.386 0.000 1.165 459 P CA 1.225 64.540 63.100 0.358 0.000 0.922 459 P CB 0.113 31.906 31.700 0.155 0.000 0.794 460 V N -0.117 120.085 119.914 0.480 0.000 2.282 460 V HA -0.297 3.817 4.120 -0.009 0.000 0.249 460 V C 2.387 178.483 176.094 0.003 0.000 1.057 460 V CA 2.119 64.486 62.300 0.112 0.000 1.032 460 V CB -1.304 30.440 31.823 -0.132 0.000 0.645 460 V HN 0.191 nan 8.190 nan 0.000 0.447 461 E N -0.735 119.422 120.200 -0.073 0.000 2.169 461 E HA -0.286 4.059 4.350 -0.009 0.000 0.202 461 E C 1.979 178.488 176.600 -0.151 0.000 1.016 461 E CA 2.045 58.360 56.400 -0.143 0.000 0.817 461 E CB -0.303 29.269 29.700 -0.214 0.000 0.736 461 E HN 0.681 nan 8.360 nan 0.000 0.462 462 F N 0.959 120.961 119.950 0.087 0.000 2.134 462 F HA -0.174 4.348 4.527 -0.008 0.000 0.299 462 F C 2.518 178.327 175.800 0.014 0.000 1.097 462 F CA 0.807 58.862 58.000 0.092 0.000 1.264 462 F CB -0.094 38.929 39.000 0.039 0.000 1.001 462 F HN -0.040 nan 8.300 nan 0.000 0.479 463 E N 0.795 121.082 120.200 0.144 0.000 2.045 463 E HA -0.268 4.076 4.350 -0.009 0.000 0.212 463 E C 2.316 178.866 176.600 -0.083 0.000 1.039 463 E CA 2.227 58.641 56.400 0.023 0.000 0.860 463 E CB -0.726 28.967 29.700 -0.012 0.000 0.776 463 E HN 0.456 nan 8.360 nan 0.000 0.467 464 L N -1.999 119.095 121.223 -0.215 0.000 2.102 464 L HA -0.025 4.309 4.340 -0.009 0.000 0.202 464 L C 2.215 178.484 176.870 -1.002 0.000 1.076 464 L CA 1.343 55.830 54.840 -0.589 0.000 0.761 464 L CB -0.997 40.713 42.059 -0.581 0.000 0.921 464 L HN 0.024 nan 8.230 nan 0.000 0.444 465 Y N -0.854 119.469 120.300 0.038 0.000 2.523 465 Y HA -0.010 4.535 4.550 -0.009 0.000 0.279 465 Y C 2.447 178.410 175.900 0.104 0.000 1.139 465 Y CA -0.054 58.066 58.100 0.034 0.000 1.296 465 Y CB -0.775 37.662 38.460 -0.038 0.000 1.045 465 Y HN 0.147 nan 8.280 nan 0.000 0.538 466 Y N 0.584 120.945 120.300 0.102 0.000 2.026 466 Y HA -0.263 4.283 4.550 -0.008 0.000 0.253 466 Y C 1.817 177.790 175.900 0.123 0.000 1.098 466 Y CA 1.938 60.142 58.100 0.173 0.000 1.074 466 Y CB -0.562 38.029 38.460 0.219 0.000 0.971 466 Y HN -0.197 nan 8.280 nan 0.000 0.482 467 S N 1.024 116.928 115.700 0.340 0.000 4.027 467 S HA 0.175 4.639 4.470 -0.009 0.000 0.188 467 S C -0.234 174.413 174.600 0.079 0.000 1.230 467 S CA 0.020 58.317 58.200 0.161 0.000 0.920 467 S CB -1.290 62.044 63.200 0.224 0.000 1.577 467 S HN 0.334 nan 8.310 nan 0.000 0.445 468 V N 0.000 119.936 119.914 0.037 0.000 2.409 468 V HA 0.000 4.114 4.120 -0.009 0.000 0.244 468 V CA 0.000 62.342 62.300 0.070 0.000 1.235 468 V CB 0.000 31.901 31.823 0.130 0.000 1.184 468 V HN 0.000 nan 8.190 nan 0.000 0.556