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 1f1h_1_J 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 0.000 174.465 174.600 -0.226 0.000 1.055 1 S CA 0.000 58.173 58.200 -0.044 0.000 1.107 1 S CB 0.000 63.160 63.200 -0.066 0.000 0.593 2 A N 1.290 123.769 122.820 -0.569 0.000 1.894 2 A HA -0.225 4.114 4.320 0.030 0.000 0.220 2 A C 2.045 179.357 177.584 -0.453 0.000 1.237 2 A CA 3.096 54.502 52.037 -1.052 0.000 0.660 2 A CB -2.019 16.405 19.000 -0.961 0.000 0.835 2 A HN 1.265 nan 8.150 nan 0.000 0.461 3 E N -0.523 119.544 120.200 -0.221 0.000 2.058 3 E HA -0.275 4.094 4.350 0.030 0.000 0.194 3 E C 1.955 178.549 176.600 -0.011 0.000 0.997 3 E CA 2.148 58.496 56.400 -0.086 0.000 0.801 3 E CB -0.768 28.904 29.700 -0.047 0.000 0.746 3 E HN 0.807 nan 8.360 nan 0.000 0.450 4 H N -0.124 118.898 119.070 -0.081 0.000 2.353 4 H HA -0.079 4.499 4.556 0.036 0.000 0.300 4 H C 1.979 177.309 175.328 0.004 0.000 1.090 4 H CA 1.785 57.816 56.048 -0.029 0.000 1.327 4 H CB 0.100 29.848 29.762 -0.023 0.000 1.383 4 H HN 0.180 nan 8.280 nan 0.000 0.508 5 V N 1.600 121.402 119.914 -0.187 0.000 2.332 5 V HA -0.269 3.869 4.120 0.030 0.000 0.248 5 V C 2.820 178.891 176.094 -0.039 0.000 1.055 5 V CA 1.214 63.429 62.300 -0.141 0.000 1.038 5 V CB -0.567 31.320 31.823 0.108 0.000 0.651 5 V HN 0.402 nan 8.190 nan 0.000 0.450 6 L N -0.160 121.066 121.223 0.005 0.000 2.265 6 L HA -0.137 4.221 4.340 0.030 0.000 0.215 6 L C 2.448 179.326 176.870 0.013 0.000 1.117 6 L CA 2.049 56.915 54.840 0.044 0.000 0.782 6 L CB -1.937 40.154 42.059 0.053 0.000 0.914 6 L HN 0.421 nan 8.230 nan 0.000 0.441 7 T N -0.669 113.875 114.554 -0.017 0.000 2.698 7 T HA -0.154 4.214 4.350 0.030 0.000 0.260 7 T C 2.010 176.708 174.700 -0.005 0.000 1.044 7 T CA 1.044 63.143 62.100 -0.002 0.000 1.149 7 T CB -0.085 68.803 68.868 0.033 0.000 0.864 7 T HN 0.193 nan 8.240 nan 0.000 0.419 8 M N 0.766 120.336 119.600 -0.051 0.000 2.195 8 M HA -0.068 4.430 4.480 0.030 0.000 0.260 8 M C 2.134 178.501 176.300 0.111 0.000 1.066 8 M CA 1.382 56.715 55.300 0.055 0.000 1.089 8 M CB -0.700 31.877 32.600 -0.038 0.000 1.377 8 M HN 0.224 nan 8.290 nan 0.000 0.411 9 L N -0.342 120.912 121.223 0.051 0.000 2.083 9 L HA -0.233 4.125 4.340 0.030 0.000 0.209 9 L C 1.690 178.591 176.870 0.052 0.000 1.083 9 L CA 1.419 56.291 54.840 0.055 0.000 0.752 9 L CB -0.681 41.402 42.059 0.040 0.000 0.899 9 L HN 0.383 nan 8.230 nan 0.000 0.433 10 N N -0.753 117.967 118.700 0.033 0.000 2.368 10 N HA -0.132 4.626 4.740 0.030 0.000 0.176 10 N C 1.714 177.221 175.510 -0.005 0.000 1.021 10 N CA 0.336 53.395 53.050 0.015 0.000 0.888 10 N CB 0.094 38.585 38.487 0.007 0.000 0.995 10 N HN 0.241 nan 8.380 nan 0.000 0.437 11 E N 0.049 120.232 120.200 -0.028 0.000 2.153 11 E HA -0.163 4.205 4.350 0.030 0.000 0.194 11 E C 0.491 176.938 176.600 -0.255 0.000 0.988 11 E CA 0.983 57.295 56.400 -0.146 0.000 0.811 11 E CB 0.144 29.733 29.700 -0.184 0.000 0.746 11 E HN 0.541 nan 8.360 nan 0.000 0.466 12 H N -0.426 118.649 119.070 0.007 0.000 2.592 12 H HA 0.154 4.728 4.556 0.029 0.000 0.279 12 H C -0.398 174.940 175.328 0.015 0.000 1.089 12 H CA 0.194 56.250 56.048 0.013 0.000 1.150 12 H CB 0.543 30.314 29.762 0.015 0.000 1.575 12 H HN 0.205 nan 8.280 nan 0.000 0.547 13 E N 0.827 121.081 120.200 0.091 0.000 2.199 13 E HA -0.152 4.217 4.350 0.030 0.000 0.208 13 E C -0.335 176.301 176.600 0.060 0.000 1.310 13 E CA 0.022 56.455 56.400 0.055 0.000 0.709 13 E CB -1.256 28.469 29.700 0.042 0.000 1.127 13 E HN 0.091 nan 8.360 nan 0.000 0.354 14 V N 1.299 121.254 119.914 0.067 0.000 2.599 14 V HA -0.109 4.029 4.120 0.030 0.000 0.300 14 V C 1.592 177.669 176.094 -0.029 0.000 1.034 14 V CA 0.739 63.068 62.300 0.049 0.000 1.115 14 V CB 1.115 32.969 31.823 0.051 0.000 0.934 14 V HN 0.305 nan 8.190 nan 0.000 0.485 15 K N 3.611 123.983 120.400 -0.047 0.000 2.276 15 K HA 0.253 4.591 4.320 0.030 0.000 0.198 15 K C -0.201 175.991 176.600 -0.680 0.000 1.052 15 K CA 0.765 56.869 56.287 -0.307 0.000 0.984 15 K CB 0.441 32.813 32.500 -0.213 0.000 0.836 15 K HN 0.501 nan 8.250 nan 0.000 0.490 16 F N -0.160 119.782 119.950 -0.014 0.000 2.629 16 F HA 0.388 4.933 4.527 0.029 0.000 0.316 16 F C -0.428 175.362 175.800 -0.016 0.000 1.081 16 F CA -1.240 56.736 58.000 -0.040 0.000 0.954 16 F CB 1.708 40.694 39.000 -0.023 0.000 1.337 16 F HN -0.463 nan 8.300 nan 0.000 0.474 17 V N 0.946 120.955 119.914 0.158 0.000 2.531 17 V HA 0.314 4.452 4.120 0.030 0.000 0.301 17 V C -1.408 174.758 176.094 0.120 0.000 1.034 17 V CA -0.637 61.718 62.300 0.092 0.000 0.865 17 V CB 1.795 33.603 31.823 -0.025 0.000 0.995 17 V HN 0.650 nan 8.190 nan 0.000 0.424 18 D N 4.293 124.787 120.400 0.157 0.000 2.412 18 D HA 0.425 5.083 4.640 0.030 0.000 0.224 18 D C -0.634 175.751 176.300 0.143 0.000 1.093 18 D CA -0.347 53.763 54.000 0.183 0.000 0.850 18 D CB 1.045 42.028 40.800 0.305 0.000 1.046 18 D HN 0.156 nan 8.370 nan 0.000 0.507 19 L N 4.459 125.758 121.223 0.126 0.000 2.315 19 L HA 0.360 4.718 4.340 0.030 0.000 0.283 19 L C 0.647 177.623 176.870 0.178 0.000 1.089 19 L CA 0.309 55.233 54.840 0.139 0.000 0.833 19 L CB 0.302 42.428 42.059 0.113 0.000 1.170 19 L HN 0.339 nan 8.230 nan 0.000 0.442 20 R N 4.286 124.887 120.500 0.168 0.000 2.711 20 R HA 0.809 5.168 4.340 0.030 0.000 0.284 20 R C -0.958 175.498 176.300 0.261 0.000 0.968 20 R CA -0.633 55.547 56.100 0.132 0.000 0.924 20 R CB 2.265 32.576 30.300 0.018 0.000 1.162 20 R HN 0.510 nan 8.270 nan 0.000 0.465 21 F N -2.485 117.508 119.950 0.072 0.000 2.779 21 F HA 0.540 5.084 4.527 0.028 0.000 0.316 21 F C -1.277 174.597 175.800 0.123 0.000 1.164 21 F CA -0.998 57.060 58.000 0.097 0.000 0.924 21 F CB 1.635 40.713 39.000 0.130 0.000 1.348 21 F HN 0.179 nan 8.300 nan 0.000 0.467 22 T N 1.486 116.252 114.554 0.353 0.000 2.807 22 T HA 0.395 4.764 4.350 0.030 0.000 0.279 22 T C -0.921 173.991 174.700 0.353 0.000 0.993 22 T CA -0.537 61.705 62.100 0.237 0.000 0.970 22 T CB 1.274 70.332 68.868 0.318 0.000 0.950 22 T HN 0.771 nan 8.240 nan 0.000 0.441 23 D N 1.482 121.952 120.400 0.118 0.000 2.433 23 D HA 0.150 4.808 4.640 0.030 0.000 0.255 23 D C 1.238 177.638 176.300 0.165 0.000 1.226 23 D CA -0.405 53.578 54.000 -0.028 0.000 1.015 23 D CB 0.016 40.647 40.800 -0.283 0.000 1.091 23 D HN 0.308 nan 8.370 nan 0.000 0.527 24 T N -0.394 114.249 114.554 0.148 0.000 2.720 24 T HA -0.143 4.225 4.350 0.030 0.000 0.268 24 T C 1.586 176.444 174.700 0.263 0.000 1.037 24 T CA 1.500 63.789 62.100 0.316 0.000 1.144 24 T CB -0.199 68.886 68.868 0.361 0.000 0.864 24 T HN 0.417 nan 8.240 nan 0.000 0.444 25 K N 0.077 120.552 120.400 0.124 0.000 2.283 25 K HA 0.092 4.430 4.320 0.030 0.000 0.202 25 K C 1.543 178.217 176.600 0.123 0.000 1.048 25 K CA 0.730 57.079 56.287 0.104 0.000 0.948 25 K CB 0.042 32.552 32.500 0.017 0.000 0.742 25 K HN 0.470 nan 8.250 nan 0.000 0.458 26 G N 1.613 110.485 108.800 0.119 0.000 2.168 26 G HA2 -0.206 3.772 3.960 0.030 0.000 0.197 26 G HA3 -0.206 3.772 3.960 0.030 0.000 0.197 26 G C -0.321 174.612 174.900 0.055 0.000 0.997 26 G CA -0.323 44.840 45.100 0.104 0.000 0.658 26 G HN 0.148 nan 8.290 nan 0.000 0.513 27 K N 1.559 121.976 120.400 0.028 0.000 2.227 27 K HA 0.524 4.862 4.320 0.030 0.000 0.280 27 K C 0.465 177.041 176.600 -0.041 0.000 1.041 27 K CA -0.551 55.733 56.287 -0.005 0.000 0.905 27 K CB 0.658 33.144 32.500 -0.025 0.000 1.068 27 K HN 0.292 nan 8.250 nan 0.000 0.470 28 E N 3.177 123.355 120.200 -0.037 0.000 2.414 28 E HA -0.025 4.343 4.350 0.030 0.000 0.263 28 E C -0.515 175.970 176.600 -0.192 0.000 1.000 28 E CA 0.048 56.394 56.400 -0.091 0.000 0.914 28 E CB 0.535 30.202 29.700 -0.055 0.000 0.948 28 E HN 0.461 nan 8.360 nan 0.000 0.444 29 Q N 2.431 121.989 119.800 -0.403 0.000 2.378 29 Q HA 0.387 4.746 4.340 0.030 0.000 0.276 29 Q C -0.428 175.364 176.000 -0.347 0.000 1.083 29 Q CA -0.835 54.671 55.803 -0.496 0.000 0.856 29 Q CB 2.096 30.214 28.738 -1.034 0.000 1.383 29 Q HN 0.712 nan 8.270 nan 0.000 0.458 30 H N -2.335 116.542 119.070 -0.321 0.000 3.037 30 H HA 0.700 5.274 4.556 0.030 0.000 0.336 30 H C -1.820 173.488 175.328 -0.034 0.000 1.323 30 H CA -0.840 55.129 56.048 -0.131 0.000 1.159 30 H CB 0.938 30.663 29.762 -0.062 0.000 1.882 30 H HN 0.416 nan 8.280 nan 0.000 0.535 31 V N 1.550 121.359 119.914 -0.174 0.000 2.851 31 V HA 0.549 4.687 4.120 0.030 0.000 0.307 31 V C -1.068 174.957 176.094 -0.117 0.000 1.129 31 V CA -0.154 62.010 62.300 -0.226 0.000 0.932 31 V CB 2.262 34.034 31.823 -0.085 0.000 1.024 31 V HN 1.092 nan 8.190 nan 0.000 0.426 32 T N 7.354 121.824 114.554 -0.139 0.000 2.824 32 T HA 0.732 5.100 4.350 0.030 0.000 0.280 32 T C -0.773 173.916 174.700 -0.018 0.000 0.995 32 T CA -0.148 61.924 62.100 -0.046 0.000 1.009 32 T CB 1.345 70.152 68.868 -0.102 0.000 0.955 32 T HN 0.509 nan 8.240 nan 0.000 0.452 33 I N 4.237 124.814 120.570 0.011 0.000 2.545 33 I HA 0.426 4.614 4.170 0.030 0.000 0.292 33 I C -2.438 173.648 176.117 -0.051 0.000 1.040 33 I CA -2.549 58.714 61.300 -0.062 0.000 1.068 33 I CB 2.288 40.181 38.000 -0.178 0.000 1.251 33 I HN 0.374 nan 8.210 nan 0.000 0.424 34 P HA 0.112 nan 4.420 nan 0.000 0.269 34 P C 0.037 177.020 177.300 -0.529 0.000 1.209 34 P CA -0.041 62.762 63.100 -0.494 0.000 0.776 34 P CB 0.724 31.914 31.700 -0.850 0.000 0.876 35 A N 3.008 125.543 122.820 -0.474 0.000 1.940 35 A HA -0.246 4.093 4.320 0.030 0.000 0.219 35 A C 1.712 179.157 177.584 -0.230 0.000 1.176 35 A CA 2.173 54.043 52.037 -0.279 0.000 0.631 35 A CB -1.827 17.062 19.000 -0.185 0.000 0.814 35 A HN 0.813 nan 8.150 nan 0.000 0.446 36 H N -1.347 117.626 119.070 -0.162 0.000 2.560 36 H HA 0.029 4.604 4.556 0.031 0.000 0.283 36 H C 1.392 176.645 175.328 -0.125 0.000 1.028 36 H CA 1.326 57.301 56.048 -0.121 0.000 1.221 36 H CB -0.247 29.451 29.762 -0.106 0.000 1.363 36 H HN 0.407 nan 8.280 nan 0.000 0.594 37 Q N 0.671 120.358 119.800 -0.188 0.000 2.425 37 Q HA 0.168 4.527 4.340 0.030 0.000 0.204 37 Q C 0.040 175.858 176.000 -0.303 0.000 0.933 37 Q CA 0.102 55.805 55.803 -0.166 0.000 0.939 37 Q CB 0.692 29.269 28.738 -0.268 0.000 1.044 37 Q HN 0.370 nan 8.270 nan 0.000 0.513 38 V N 3.566 123.291 119.914 -0.314 0.000 2.461 38 V HA 0.168 4.307 4.120 0.030 0.000 0.275 38 V C 0.119 176.211 176.094 -0.004 0.000 1.047 38 V CA -0.323 61.779 62.300 -0.329 0.000 0.955 38 V CB 0.737 32.435 31.823 -0.207 0.000 0.988 38 V HN 0.419 nan 8.190 nan 0.000 0.471 39 N N 3.867 122.653 118.700 0.144 0.000 3.243 39 N HA 0.576 5.334 4.740 0.030 0.000 0.280 39 N C 0.521 176.225 175.510 0.323 0.000 1.545 39 N CA -0.210 52.962 53.050 0.203 0.000 0.854 39 N CB 1.081 39.640 38.487 0.120 0.000 1.612 39 N HN 0.399 nan 8.380 nan 0.000 0.577 40 A N 0.076 123.034 122.820 0.231 0.000 1.859 40 A HA -0.262 4.076 4.320 0.030 0.000 0.217 40 A C 1.897 179.614 177.584 0.221 0.000 1.198 40 A CA 2.635 54.801 52.037 0.216 0.000 0.629 40 A CB -1.483 17.593 19.000 0.125 0.000 0.830 40 A HN 0.908 nan 8.150 nan 0.000 0.446 41 E N -0.609 119.689 120.200 0.165 0.000 2.055 41 E HA -0.298 4.071 4.350 0.030 0.000 0.209 41 E C 1.739 178.423 176.600 0.140 0.000 1.036 41 E CA 2.193 58.672 56.400 0.131 0.000 0.849 41 E CB -0.693 29.073 29.700 0.110 0.000 0.767 41 E HN 0.584 nan 8.360 nan 0.000 0.461 42 F N -0.390 119.551 119.950 -0.015 0.000 2.111 42 F HA -0.297 4.249 4.527 0.032 0.000 0.300 42 F C 1.875 177.564 175.800 -0.185 0.000 1.088 42 F CA 1.996 59.918 58.000 -0.130 0.000 1.243 42 F CB -0.355 38.513 39.000 -0.220 0.000 0.996 42 F HN 0.127 nan 8.300 nan 0.000 0.483 43 F N 0.423 120.238 119.950 -0.225 0.000 2.259 43 F HA -0.077 4.469 4.527 0.031 0.000 0.298 43 F C 2.224 177.902 175.800 -0.203 0.000 1.088 43 F CA 1.445 59.253 58.000 -0.319 0.000 1.358 43 F CB -0.244 38.681 39.000 -0.125 0.000 1.040 43 F HN -0.003 nan 8.300 nan 0.000 0.505 44 E N -0.343 119.896 120.200 0.064 0.000 2.250 44 E HA -0.093 4.275 4.350 0.030 0.000 0.192 44 E C 1.287 177.877 176.600 -0.017 0.000 0.986 44 E CA 1.009 57.427 56.400 0.030 0.000 0.849 44 E CB 0.090 29.819 29.700 0.048 0.000 0.797 44 E HN 0.540 nan 8.360 nan 0.000 0.482 45 E N -0.656 119.520 120.200 -0.040 0.000 2.715 45 E HA 0.258 4.626 4.350 0.030 0.000 0.224 45 E C 0.836 177.394 176.600 -0.071 0.000 0.962 45 E CA 0.059 56.434 56.400 -0.042 0.000 1.145 45 E CB 0.684 30.379 29.700 -0.008 0.000 1.083 45 E HN 0.096 nan 8.360 nan 0.000 0.506 46 G N 2.150 110.851 108.800 -0.165 0.000 2.682 46 G HA2 -0.314 3.664 3.960 0.030 0.000 0.256 46 G HA3 -0.314 3.664 3.960 0.030 0.000 0.256 46 G C -0.611 174.297 174.900 0.014 0.000 1.333 46 G CA 0.169 45.146 45.100 -0.204 0.000 0.904 46 G HN 0.287 nan 8.290 nan 0.000 0.569 47 K N -0.075 120.363 120.400 0.063 0.000 2.371 47 K HA 0.663 5.001 4.320 0.030 0.000 0.251 47 K C 0.676 177.294 176.600 0.029 0.000 0.934 47 K CA -0.672 55.667 56.287 0.086 0.000 0.798 47 K CB 1.241 33.817 32.500 0.126 0.000 1.204 47 K HN 0.757 nan 8.250 nan 0.000 0.427 48 M N 2.352 121.993 119.600 0.067 0.000 2.734 48 M HA 0.612 5.110 4.480 0.030 0.000 0.264 48 M C 0.058 176.523 176.300 0.275 0.000 1.080 48 M CA -0.905 54.499 55.300 0.174 0.000 0.981 48 M CB 0.804 33.502 32.600 0.164 0.000 1.514 48 M HN 0.492 nan 8.290 nan 0.000 0.569 49 F N -1.276 118.658 119.950 -0.027 0.000 2.849 49 F HA 0.597 5.142 4.527 0.031 0.000 0.341 49 F C -0.715 175.081 175.800 -0.007 0.000 1.185 49 F CA -1.256 56.740 58.000 -0.007 0.000 1.007 49 F CB 1.142 40.148 39.000 0.011 0.000 1.454 49 F HN 0.707 nan 8.300 nan 0.000 0.518 50 D N -0.695 119.806 120.400 0.169 0.000 2.892 50 D HA 0.257 4.915 4.640 0.030 0.000 0.291 50 D C 1.478 177.772 176.300 -0.010 0.000 1.341 50 D CA -0.195 53.825 54.000 0.034 0.000 0.844 50 D CB 0.736 41.565 40.800 0.049 0.000 1.093 50 D HN 0.739 nan 8.370 nan 0.000 0.480 51 G N 1.121 109.821 108.800 -0.166 0.000 2.597 51 G HA2 -0.476 3.502 3.960 0.030 0.000 0.222 51 G HA3 -0.476 3.502 3.960 0.030 0.000 0.222 51 G C 1.698 176.535 174.900 -0.105 0.000 1.135 51 G CA 1.352 46.268 45.100 -0.307 0.000 0.759 51 G HN 0.561 nan 8.290 nan 0.000 0.595 52 S N 0.134 115.772 115.700 -0.103 0.000 2.510 52 S HA -0.160 4.329 4.470 0.030 0.000 0.269 52 S C 1.958 176.562 174.600 0.007 0.000 0.979 52 S CA 1.901 60.081 58.200 -0.035 0.000 0.963 52 S CB -0.481 62.701 63.200 -0.031 0.000 0.733 52 S HN 0.272 nan 8.310 nan 0.000 0.525 53 S N 0.520 116.231 115.700 0.019 0.000 2.575 53 S HA 0.373 4.862 4.470 0.030 0.000 0.215 53 S C 0.647 175.272 174.600 0.042 0.000 0.966 53 S CA -0.264 57.960 58.200 0.039 0.000 0.911 53 S CB -0.082 63.151 63.200 0.055 0.000 0.780 53 S HN 0.494 nan 8.310 nan 0.000 0.514 54 I N 1.208 121.809 120.570 0.052 0.000 2.918 54 I HA 0.403 4.591 4.170 0.030 0.000 0.316 54 I C 0.911 176.999 176.117 -0.048 0.000 1.001 54 I CA -0.575 60.711 61.300 -0.024 0.000 1.142 54 I CB 0.574 38.528 38.000 -0.078 0.000 1.356 54 I HN 0.068 nan 8.210 nan 0.000 0.524 55 G N 0.606 109.315 108.800 -0.151 0.000 2.325 55 G HA2 0.462 4.440 3.960 0.030 0.000 0.298 55 G HA3 0.462 4.440 3.960 0.030 0.000 0.298 55 G C 0.721 175.574 174.900 -0.079 0.000 1.134 55 G CA 0.155 45.200 45.100 -0.092 0.000 0.876 55 G HN 1.117 nan 8.290 nan 0.000 0.452 56 G N 1.073 109.924 108.800 0.086 0.000 2.184 56 G HA2 -0.266 3.712 3.960 0.030 0.000 0.264 56 G HA3 -0.266 3.712 3.960 0.030 0.000 0.264 56 G C 0.706 175.920 174.900 0.524 0.000 0.975 56 G CA 0.811 46.050 45.100 0.231 0.000 0.642 56 G HN 0.634 nan 8.290 nan 0.000 0.536 57 W N 0.357 121.735 121.300 0.131 0.000 2.871 57 W HA 0.405 5.083 4.660 0.029 0.000 0.340 57 W C 1.232 177.805 176.519 0.089 0.000 1.058 57 W CA -0.698 56.764 57.345 0.195 0.000 1.633 57 W CB 0.188 29.772 29.460 0.207 0.000 1.067 57 W HN 0.327 nan 8.180 nan 0.000 0.554 58 K N 1.799 122.355 120.400 0.261 0.000 2.294 58 K HA 0.396 4.735 4.320 0.030 0.000 0.288 58 K C 0.384 177.041 176.600 0.095 0.000 1.072 58 K CA 0.204 56.570 56.287 0.132 0.000 0.960 58 K CB -0.167 32.385 32.500 0.087 0.000 1.043 58 K HN -0.000 nan 8.250 nan 0.000 0.455 59 G N 4.478 113.315 108.800 0.061 0.000 2.368 59 G HA2 0.200 4.179 3.960 0.030 0.000 0.320 59 G HA3 0.200 4.179 3.960 0.030 0.000 0.320 59 G C 0.726 175.632 174.900 0.011 0.000 1.158 59 G CA -0.764 44.358 45.100 0.035 0.000 0.912 59 G HN 0.564 nan 8.290 nan 0.000 0.456 60 I N 2.411 122.988 120.570 0.013 0.000 2.151 60 I HA -0.194 3.994 4.170 0.030 0.000 0.243 60 I C 2.120 178.233 176.117 -0.007 0.000 1.080 60 I CA 1.106 62.409 61.300 0.004 0.000 1.339 60 I CB -0.786 37.218 38.000 0.008 0.000 1.039 60 I HN 0.622 nan 8.210 nan 0.000 0.409 61 N N 0.345 119.039 118.700 -0.010 0.000 2.174 61 N HA -0.115 4.643 4.740 0.030 0.000 0.191 61 N C 0.197 175.687 175.510 -0.033 0.000 1.059 61 N CA 0.527 53.566 53.050 -0.018 0.000 0.889 61 N CB -0.166 38.312 38.487 -0.015 0.000 1.069 61 N HN 0.204 nan 8.380 nan 0.000 0.461 62 E N 1.605 121.780 120.200 -0.041 0.000 2.710 62 E HA -0.015 4.353 4.350 0.030 0.000 0.299 62 E C 0.024 176.561 176.600 -0.105 0.000 1.132 62 E CA 0.131 56.490 56.400 -0.069 0.000 1.220 62 E CB -0.870 28.790 29.700 -0.067 0.000 1.058 62 E HN 0.196 nan 8.360 nan 0.000 0.472 63 S N -0.160 115.478 115.700 -0.103 0.000 2.527 63 S HA -0.018 4.470 4.470 0.030 0.000 0.222 63 S C -0.026 174.439 174.600 -0.226 0.000 0.985 63 S CA -0.028 58.089 58.200 -0.138 0.000 0.921 63 S CB 0.024 63.169 63.200 -0.091 0.000 0.772 63 S HN 0.309 nan 8.310 nan 0.000 0.529 64 D N 1.104 121.380 120.400 -0.207 0.000 2.232 64 D HA 0.641 5.299 4.640 0.030 0.000 0.242 64 D C -0.509 175.617 176.300 -0.289 0.000 1.093 64 D CA 0.040 53.896 54.000 -0.239 0.000 0.845 64 D CB 0.904 41.629 40.800 -0.124 0.000 1.124 64 D HN 0.001 nan 8.370 nan 0.000 0.467 65 M N 1.415 120.772 119.600 -0.405 0.000 2.727 65 M HA 0.528 5.027 4.480 0.030 0.000 0.300 65 M C -1.305 175.063 176.300 0.113 0.000 1.246 65 M CA -0.918 54.205 55.300 -0.295 0.000 0.835 65 M CB 2.376 34.651 32.600 -0.542 0.000 1.755 65 M HN 0.060 nan 8.290 nan 0.000 0.473 66 V N 2.469 122.452 119.914 0.115 0.000 2.435 66 V HA 0.462 4.601 4.120 0.030 0.000 0.290 66 V C -0.720 175.392 176.094 0.031 0.000 1.030 66 V CA -0.801 61.564 62.300 0.108 0.000 0.881 66 V CB 1.511 33.334 31.823 -0.000 0.000 0.983 66 V HN 0.619 nan 8.190 nan 0.000 0.445 67 L N 5.248 126.414 121.223 -0.096 0.000 2.261 67 L HA 0.440 4.799 4.340 0.030 0.000 0.289 67 L C -0.136 176.638 176.870 -0.160 0.000 1.059 67 L CA -0.236 54.472 54.840 -0.220 0.000 0.816 67 L CB 1.074 42.932 42.059 -0.334 0.000 1.191 67 L HN 0.622 nan 8.230 nan 0.000 0.431 68 M N 8.435 127.947 119.600 -0.146 0.000 2.080 68 M HA 0.377 4.875 4.480 0.030 0.000 0.350 68 M C -2.343 173.861 176.300 -0.161 0.000 1.143 68 M CA -2.602 52.599 55.300 -0.164 0.000 1.064 68 M CB 0.732 33.266 32.600 -0.109 0.000 1.429 68 M HN 0.095 nan 8.290 nan 0.000 0.418 69 P HA 0.019 nan 4.420 nan 0.000 0.264 69 P C -0.954 176.326 177.300 -0.034 0.000 1.193 69 P CA 0.190 63.164 63.100 -0.210 0.000 0.763 69 P CB 0.487 31.816 31.700 -0.620 0.000 0.810 70 D N 3.023 123.453 120.400 0.051 0.000 2.467 70 D HA 0.248 4.906 4.640 0.030 0.000 0.220 70 D C 1.257 177.651 176.300 0.156 0.000 1.103 70 D CA -0.685 53.368 54.000 0.088 0.000 0.886 70 D CB 0.753 41.590 40.800 0.063 0.000 1.025 70 D HN 0.269 nan 8.370 nan 0.000 0.514 71 A N 2.923 125.875 122.820 0.219 0.000 2.131 71 A HA -0.178 4.160 4.320 0.030 0.000 0.220 71 A C 2.042 179.715 177.584 0.148 0.000 1.158 71 A CA 1.786 53.957 52.037 0.223 0.000 0.665 71 A CB -0.344 18.668 19.000 0.021 0.000 0.795 71 A HN 0.577 nan 8.150 nan 0.000 0.460 72 S N -0.664 115.103 115.700 0.111 0.000 2.461 72 S HA -0.097 4.392 4.470 0.030 0.000 0.228 72 S C 1.662 176.327 174.600 0.107 0.000 1.005 72 S CA 1.409 59.668 58.200 0.098 0.000 0.942 72 S CB -0.993 62.245 63.200 0.062 0.000 0.776 72 S HN 0.767 nan 8.310 nan 0.000 0.514 73 T N -0.363 114.257 114.554 0.109 0.000 3.129 73 T HA 0.505 4.874 4.350 0.030 0.000 0.251 73 T C 0.689 175.446 174.700 0.095 0.000 1.117 73 T CA 0.174 62.332 62.100 0.096 0.000 1.034 73 T CB -0.467 68.456 68.868 0.091 0.000 0.968 73 T HN 0.552 nan 8.240 nan 0.000 0.526 74 A N 1.276 124.168 122.820 0.120 0.000 2.561 74 A HA 0.520 4.858 4.320 0.030 0.000 0.251 74 A C 0.087 177.709 177.584 0.064 0.000 1.062 74 A CA -0.212 51.883 52.037 0.097 0.000 0.761 74 A CB -0.216 18.842 19.000 0.096 0.000 0.986 74 A HN 0.803 nan 8.150 nan 0.000 0.510 75 V N 5.150 125.075 119.914 0.020 0.000 2.969 75 V HA 0.386 4.525 4.120 0.030 0.000 0.304 75 V C -0.807 175.244 176.094 -0.072 0.000 1.192 75 V CA -1.022 61.264 62.300 -0.023 0.000 0.962 75 V CB 1.786 33.600 31.823 -0.014 0.000 1.045 75 V HN 0.768 nan 8.190 nan 0.000 0.428 76 I N 4.296 124.785 120.570 -0.135 0.000 2.588 76 I HA 0.215 4.403 4.170 0.030 0.000 0.283 76 I C 0.538 176.557 176.117 -0.163 0.000 1.119 76 I CA 0.407 61.602 61.300 -0.175 0.000 1.419 76 I CB 0.839 38.657 38.000 -0.303 0.000 1.394 76 I HN 0.724 nan 8.210 nan 0.000 0.562 77 D N 8.952 129.258 120.400 -0.157 0.000 2.317 77 D HA 0.144 4.803 4.640 0.030 0.000 0.252 77 D C -1.682 174.449 176.300 -0.281 0.000 1.174 77 D CA -1.269 52.573 54.000 -0.263 0.000 0.866 77 D CB 1.916 42.434 40.800 -0.470 0.000 1.127 77 D HN 0.302 nan 8.370 nan 0.000 0.467 78 P HA 0.067 nan 4.420 nan 0.000 0.249 78 P C 0.461 177.376 177.300 -0.642 0.000 1.229 78 P CA 0.178 62.934 63.100 -0.572 0.000 0.788 78 P CB 0.118 31.380 31.700 -0.730 0.000 1.072 79 F N -1.242 118.660 119.950 -0.079 0.000 2.557 79 F HA 0.280 4.825 4.527 0.030 0.000 0.278 79 F C 1.494 177.394 175.800 0.165 0.000 1.051 79 F CA -0.711 57.288 58.000 -0.002 0.000 1.357 79 F CB -0.966 37.994 39.000 -0.068 0.000 1.104 79 F HN -0.294 nan 8.300 nan 0.000 0.654 80 F N 0.883 120.971 119.950 0.230 0.000 2.629 80 F HA 0.091 4.637 4.527 0.032 0.000 0.369 80 F C 1.593 177.450 175.800 0.095 0.000 1.125 80 F CA -0.289 57.792 58.000 0.135 0.000 1.330 80 F CB 0.549 39.612 39.000 0.104 0.000 1.071 80 F HN 0.035 nan 8.300 nan 0.000 0.595 81 A N 2.109 125.081 122.820 0.253 0.000 1.968 81 A HA -0.063 4.275 4.320 0.030 0.000 0.217 81 A C 0.462 178.136 177.584 0.150 0.000 1.169 81 A CA 0.778 52.910 52.037 0.158 0.000 0.638 81 A CB -0.255 18.807 19.000 0.103 0.000 0.812 81 A HN 0.679 nan 8.150 nan 0.000 0.446 82 D N 0.112 120.616 120.400 0.173 0.000 2.168 82 D HA 0.260 4.918 4.640 0.030 0.000 0.246 82 D C -0.663 175.789 176.300 0.253 0.000 1.050 82 D CA -0.045 54.084 54.000 0.215 0.000 0.857 82 D CB 1.449 42.428 40.800 0.300 0.000 1.169 82 D HN 0.035 nan 8.370 nan 0.000 0.453 83 S N 1.229 117.051 115.700 0.203 0.000 2.629 83 S HA 0.102 4.590 4.470 0.030 0.000 0.302 83 S C 0.007 174.738 174.600 0.218 0.000 1.244 83 S CA 0.214 58.516 58.200 0.171 0.000 1.098 83 S CB -0.327 62.949 63.200 0.127 0.000 0.858 83 S HN 0.509 nan 8.310 nan 0.000 0.502 84 T N 4.819 119.501 114.554 0.213 0.000 2.916 84 T HA 0.558 4.926 4.350 0.030 0.000 0.298 84 T C -1.104 173.674 174.700 0.131 0.000 1.031 84 T CA -0.904 61.346 62.100 0.249 0.000 0.993 84 T CB 1.163 70.279 68.868 0.414 0.000 1.045 84 T HN 0.441 nan 8.240 nan 0.000 0.454 85 L N 5.391 126.677 121.223 0.104 0.000 2.296 85 L HA 0.680 5.039 4.340 0.030 0.000 0.286 85 L C -0.703 176.209 176.870 0.070 0.000 1.023 85 L CA -0.688 54.179 54.840 0.045 0.000 0.812 85 L CB 0.764 42.843 42.059 0.034 0.000 1.223 85 L HN 0.724 nan 8.230 nan 0.000 0.421 86 I N 6.115 126.703 120.570 0.030 0.000 2.428 86 I HA 0.338 4.526 4.170 0.030 0.000 0.289 86 I C -0.380 175.771 176.117 0.057 0.000 1.019 86 I CA -0.074 61.244 61.300 0.031 0.000 1.351 86 I CB 0.930 38.898 38.000 -0.053 0.000 1.412 86 I HN 0.479 nan 8.210 nan 0.000 0.513 87 I N 5.887 126.508 120.570 0.086 0.000 2.500 87 I HA 0.328 4.517 4.170 0.030 0.000 0.286 87 I C -0.096 176.083 176.117 0.104 0.000 1.063 87 I CA -0.658 60.708 61.300 0.111 0.000 1.062 87 I CB 1.787 39.883 38.000 0.159 0.000 1.223 87 I HN 0.559 nan 8.210 nan 0.000 0.435 88 R N 4.465 125.021 120.500 0.094 0.000 2.590 88 R HA 0.497 4.856 4.340 0.030 0.000 0.274 88 R C -1.062 175.295 176.300 0.094 0.000 1.061 88 R CA 0.240 56.402 56.100 0.102 0.000 1.081 88 R CB 0.708 31.067 30.300 0.099 0.000 0.984 88 R HN 0.710 nan 8.270 nan 0.000 0.448 89 C N 1.812 121.177 119.300 0.109 0.000 2.913 89 C HA 0.543 5.021 4.460 0.030 0.000 0.322 89 C C -1.028 173.978 174.990 0.026 0.000 1.292 89 C CA -0.835 58.210 59.018 0.046 0.000 1.649 89 C CB 2.082 29.835 27.740 0.022 0.000 2.139 89 C HN 0.774 nan 8.230 nan 0.000 0.475 90 D N 0.928 121.307 120.400 -0.036 0.000 2.269 90 D HA 0.459 5.118 4.640 0.030 0.000 0.244 90 D C -0.866 175.376 176.300 -0.095 0.000 0.992 90 D CA -0.167 53.797 54.000 -0.061 0.000 0.894 90 D CB 1.671 42.433 40.800 -0.064 0.000 1.248 90 D HN 0.222 nan 8.370 nan 0.000 0.468 91 I N 2.514 123.019 120.570 -0.107 0.000 2.312 91 I HA 0.301 4.489 4.170 0.030 0.000 0.290 91 I C 0.183 176.242 176.117 -0.097 0.000 1.008 91 I CA -0.319 60.907 61.300 -0.123 0.000 1.226 91 I CB 0.395 38.277 38.000 -0.196 0.000 1.371 91 I HN 0.138 nan 8.210 nan 0.000 0.468 92 L N 4.424 125.597 121.223 -0.084 0.000 2.330 92 L HA 0.509 4.867 4.340 0.030 0.000 0.271 92 L C 0.246 177.054 176.870 -0.104 0.000 1.013 92 L CA -1.000 53.795 54.840 -0.075 0.000 0.816 92 L CB 1.843 43.865 42.059 -0.062 0.000 1.287 92 L HN 0.426 nan 8.230 nan 0.000 0.435 93 E N 2.224 122.367 120.200 -0.094 0.000 2.338 93 E HA 0.235 4.603 4.350 0.030 0.000 0.272 93 E C -2.391 174.157 176.600 -0.086 0.000 1.029 93 E CA -1.490 54.837 56.400 -0.122 0.000 0.872 93 E CB 0.947 30.598 29.700 -0.081 0.000 1.015 93 E HN 0.189 nan 8.360 nan 0.000 0.417 94 P HA 0.066 nan 4.420 nan 0.000 0.267 94 P C 0.565 177.838 177.300 -0.046 0.000 1.200 94 P CA 0.927 63.991 63.100 -0.059 0.000 0.772 94 P CB 0.882 32.544 31.700 -0.063 0.000 0.855 95 G N 1.727 110.508 108.800 -0.033 0.000 5.229 95 G HA2 -0.395 3.584 3.960 0.030 0.000 0.250 95 G HA3 -0.395 3.584 3.960 0.030 0.000 0.250 95 G C 1.517 176.402 174.900 -0.025 0.000 1.380 95 G CA 0.944 46.029 45.100 -0.025 0.000 0.933 95 G HN 0.628 nan 8.290 nan 0.000 0.731 96 T N 0.332 114.869 114.554 -0.029 0.000 2.720 96 T HA 0.033 4.401 4.350 0.030 0.000 0.268 96 T C 1.643 176.326 174.700 -0.027 0.000 1.037 96 T CA 2.208 64.292 62.100 -0.026 0.000 1.144 96 T CB -0.331 68.522 68.868 -0.026 0.000 0.864 96 T HN 1.528 nan 8.240 nan 0.000 0.444 97 L N 0.688 121.890 121.223 -0.034 0.000 3.843 97 L HA -0.173 4.185 4.340 0.030 0.000 0.411 97 L C 1.460 178.309 176.870 -0.035 0.000 1.205 97 L CA 1.372 56.190 54.840 -0.036 0.000 0.945 97 L CB -1.704 40.337 42.059 -0.030 0.000 1.929 97 L HN 0.537 nan 8.230 nan 0.000 0.934 98 Q N 0.775 120.554 119.800 -0.034 0.000 2.123 98 Q HA 0.210 4.568 4.340 0.030 0.000 0.196 98 Q C 1.016 176.992 176.000 -0.040 0.000 0.958 98 Q CA 1.378 57.161 55.803 -0.032 0.000 0.841 98 Q CB 0.490 29.211 28.738 -0.028 0.000 0.915 98 Q HN 0.773 nan 8.270 nan 0.000 0.455 99 G N 0.979 109.754 108.800 -0.040 0.000 2.951 99 G HA2 -0.160 3.818 3.960 0.030 0.000 0.508 99 G HA3 -0.160 3.818 3.960 0.030 0.000 0.508 99 G C -1.181 173.697 174.900 -0.037 0.000 1.203 99 G CA -0.350 44.719 45.100 -0.051 0.000 1.209 99 G HN 0.257 nan 8.290 nan 0.000 0.552 100 Y N 2.465 122.636 120.300 -0.216 0.000 2.969 100 Y HA 0.002 4.570 4.550 0.030 0.000 0.339 100 Y C 1.488 177.226 175.900 -0.270 0.000 1.272 100 Y CA 0.736 58.670 58.100 -0.276 0.000 1.577 100 Y CB 0.615 38.824 38.460 -0.419 0.000 1.234 100 Y HN 0.613 nan 8.280 nan 0.000 0.590 101 D N 4.304 124.435 120.400 -0.449 0.000 2.149 101 D HA -0.170 4.488 4.640 0.030 0.000 0.198 101 D C 1.725 177.621 176.300 -0.673 0.000 0.990 101 D CA 1.610 55.320 54.000 -0.482 0.000 0.839 101 D CB 0.091 40.687 40.800 -0.340 0.000 0.948 101 D HN 0.580 nan 8.370 nan 0.000 0.460 102 R N 0.266 120.006 120.500 -1.267 0.000 2.317 102 R HA 0.054 4.412 4.340 0.030 0.000 0.208 102 R C -0.049 175.858 176.300 -0.655 0.000 0.914 102 R CA -0.093 55.448 56.100 -0.931 0.000 1.060 102 R CB 0.241 29.961 30.300 -0.967 0.000 1.015 102 R HN -0.022 nan 8.270 nan 0.000 0.498 103 D N 0.527 120.546 120.400 -0.635 0.000 2.336 103 D HA 0.061 4.719 4.640 0.030 0.000 0.249 103 D C -1.774 174.406 176.300 -0.200 0.000 1.213 103 D CA -2.501 51.318 54.000 -0.302 0.000 0.870 103 D CB 1.473 42.127 40.800 -0.245 0.000 1.076 103 D HN -0.136 nan 8.370 nan 0.000 0.483 104 P HA -0.139 nan 4.420 nan 0.000 0.216 104 P C 1.307 178.401 177.300 -0.343 0.000 1.150 104 P CA 1.005 64.035 63.100 -0.117 0.000 0.843 104 P CB 0.230 31.970 31.700 0.068 0.000 0.787 105 R N -0.700 119.489 120.500 -0.520 0.000 2.073 105 R HA -0.029 4.329 4.340 0.030 0.000 0.229 105 R C 2.229 178.349 176.300 -0.300 0.000 1.120 105 R CA 1.522 57.225 56.100 -0.662 0.000 0.967 105 R CB -0.509 29.444 30.300 -0.579 0.000 0.862 105 R HN 0.062 nan 8.270 nan 0.000 0.436 106 S N 0.791 116.350 115.700 -0.235 0.000 2.368 106 S HA -0.110 4.378 4.470 0.030 0.000 0.225 106 S C 1.852 176.334 174.600 -0.196 0.000 1.030 106 S CA 1.249 59.342 58.200 -0.179 0.000 0.999 106 S CB -0.163 62.934 63.200 -0.170 0.000 0.844 106 S HN 0.294 nan 8.310 nan 0.000 0.459 107 I N 1.551 121.958 120.570 -0.272 0.000 2.208 107 I HA -0.251 3.938 4.170 0.030 0.000 0.245 107 I C 2.658 178.631 176.117 -0.239 0.000 1.097 107 I CA 1.214 62.294 61.300 -0.365 0.000 1.363 107 I CB -0.506 37.143 38.000 -0.585 0.000 1.051 107 I HN 0.278 nan 8.210 nan 0.000 0.413 108 A N 0.653 123.395 122.820 -0.131 0.000 1.930 108 A HA -0.194 4.144 4.320 0.030 0.000 0.217 108 A C 2.316 179.914 177.584 0.022 0.000 1.175 108 A CA 1.439 53.480 52.037 0.007 0.000 0.627 108 A CB -0.365 18.726 19.000 0.151 0.000 0.815 108 A HN 0.311 nan 8.150 nan 0.000 0.443 109 K N -0.534 119.857 120.400 -0.015 0.000 2.057 109 K HA -0.096 4.243 4.320 0.030 0.000 0.206 109 K C 2.279 178.887 176.600 0.014 0.000 1.050 109 K CA 1.357 57.650 56.287 0.009 0.000 0.935 109 K CB -0.178 32.313 32.500 -0.016 0.000 0.715 109 K HN 0.388 nan 8.250 nan 0.000 0.439 110 R N 0.318 120.801 120.500 -0.029 0.000 2.096 110 R HA -0.104 4.255 4.340 0.030 0.000 0.235 110 R C 2.312 178.643 176.300 0.051 0.000 1.127 110 R CA 1.308 57.400 56.100 -0.013 0.000 0.968 110 R CB -0.309 29.939 30.300 -0.087 0.000 0.861 110 R HN 0.180 nan 8.270 nan 0.000 0.440 111 A N 1.110 123.955 122.820 0.041 0.000 1.968 111 A HA -0.131 4.208 4.320 0.030 0.000 0.217 111 A C 1.843 179.545 177.584 0.196 0.000 1.169 111 A CA 1.040 53.150 52.037 0.122 0.000 0.638 111 A CB -0.142 18.928 19.000 0.116 0.000 0.812 111 A HN 0.246 nan 8.150 nan 0.000 0.446 112 E N 0.034 120.322 120.200 0.147 0.000 2.107 112 E HA -0.154 4.214 4.350 0.030 0.000 0.191 112 E C 1.231 177.913 176.600 0.138 0.000 0.982 112 E CA 1.109 57.599 56.400 0.149 0.000 0.809 112 E CB -0.209 29.562 29.700 0.119 0.000 0.756 112 E HN 0.531 nan 8.360 nan 0.000 0.459 113 D N 0.485 120.958 120.400 0.122 0.000 2.084 113 D HA -0.183 4.475 4.640 0.030 0.000 0.194 113 D C 1.794 178.175 176.300 0.135 0.000 0.990 113 D CA 0.980 55.044 54.000 0.105 0.000 0.826 113 D CB -0.550 40.301 40.800 0.086 0.000 0.971 113 D HN 0.203 nan 8.370 nan 0.000 0.453 114 Y N 1.395 121.723 120.300 0.047 0.000 2.256 114 Y HA -0.176 4.391 4.550 0.029 0.000 0.288 114 Y C 2.182 178.126 175.900 0.073 0.000 1.155 114 Y CA 1.054 59.187 58.100 0.055 0.000 1.203 114 Y CB -0.190 38.304 38.460 0.056 0.000 0.980 114 Y HN -0.039 nan 8.280 nan 0.000 0.530 115 L N 0.057 121.377 121.223 0.161 0.000 2.017 115 L HA -0.245 4.113 4.340 0.030 0.000 0.208 115 L C 2.444 179.312 176.870 -0.003 0.000 1.073 115 L CA 1.867 56.763 54.840 0.093 0.000 0.745 115 L CB -0.435 41.724 42.059 0.167 0.000 0.894 115 L HN 0.284 nan 8.230 nan 0.000 0.432 116 R N -0.535 119.979 120.500 0.022 0.000 2.081 116 R HA -0.144 4.214 4.340 0.030 0.000 0.235 116 R C 2.303 178.580 176.300 -0.037 0.000 1.131 116 R CA 1.331 57.434 56.100 0.006 0.000 0.960 116 R CB -0.426 29.890 30.300 0.027 0.000 0.856 116 R HN 0.455 nan 8.270 nan 0.000 0.436 117 A N 0.810 123.591 122.820 -0.066 0.000 1.908 117 A HA -0.201 4.137 4.320 0.030 0.000 0.218 117 A C 2.195 179.689 177.584 -0.149 0.000 1.181 117 A CA 2.208 54.188 52.037 -0.094 0.000 0.627 117 A CB -0.955 17.994 19.000 -0.085 0.000 0.818 117 A HN 0.534 nan 8.150 nan 0.000 0.445 118 T N -3.988 110.410 114.554 -0.259 0.000 3.118 118 T HA 0.335 4.703 4.350 0.030 0.000 0.260 118 T C 1.533 176.176 174.700 -0.095 0.000 1.139 118 T CA 1.120 63.086 62.100 -0.223 0.000 1.085 118 T CB -0.371 68.305 68.868 -0.321 0.000 0.934 118 T HN 1.750 nan 8.240 nan 0.000 0.518 119 G N 1.555 110.317 108.800 -0.063 0.000 2.175 119 G HA2 -0.308 3.670 3.960 0.030 0.000 0.265 119 G HA3 -0.308 3.670 3.960 0.030 0.000 0.265 119 G C 0.834 175.739 174.900 0.009 0.000 0.979 119 G CA 0.530 45.620 45.100 -0.017 0.000 0.663 119 G HN 0.619 nan 8.290 nan 0.000 0.533 120 I N 0.174 120.753 120.570 0.014 0.000 2.454 120 I HA 0.229 4.417 4.170 0.030 0.000 0.254 120 I C 1.536 177.702 176.117 0.082 0.000 1.156 120 I CA 1.435 62.772 61.300 0.062 0.000 1.433 120 I CB -0.379 37.677 38.000 0.093 0.000 1.082 120 I HN 0.719 nan 8.210 nan 0.000 0.432 121 A N 0.660 123.521 122.820 0.068 0.000 2.515 121 A HA 0.350 4.689 4.320 0.030 0.000 0.292 121 A C -0.727 176.888 177.584 0.052 0.000 1.065 121 A CA -0.222 51.854 52.037 0.066 0.000 0.641 121 A CB 0.441 19.493 19.000 0.086 0.000 1.306 121 A HN 0.153 nan 8.150 nan 0.000 0.441 122 D N -0.985 119.441 120.400 0.044 0.000 2.423 122 D HA 0.259 4.917 4.640 0.030 0.000 0.212 122 D C 0.578 176.910 176.300 0.054 0.000 1.060 122 D CA 1.224 55.250 54.000 0.043 0.000 0.872 122 D CB 0.343 41.162 40.800 0.033 0.000 1.012 122 D HN 0.781 nan 8.370 nan 0.000 0.503 123 T N -1.536 113.049 114.554 0.051 0.000 2.933 123 T HA 0.634 5.002 4.350 0.030 0.000 0.305 123 T C -0.652 174.079 174.700 0.052 0.000 1.092 123 T CA -0.999 61.138 62.100 0.061 0.000 1.008 123 T CB 2.162 71.063 68.868 0.054 0.000 1.102 123 T HN -0.048 nan 8.240 nan 0.000 0.469 124 V N 2.371 122.345 119.914 0.100 0.000 2.398 124 V HA 0.610 4.748 4.120 0.030 0.000 0.286 124 V C -0.751 175.416 176.094 0.121 0.000 1.026 124 V CA -0.981 61.382 62.300 0.106 0.000 0.868 124 V CB 1.046 33.033 31.823 0.274 0.000 0.982 124 V HN 0.742 nan 8.190 nan 0.000 0.443 125 L N 5.061 126.255 121.223 -0.049 0.000 2.296 125 L HA 0.636 4.995 4.340 0.030 0.000 0.286 125 L C -0.659 176.130 176.870 -0.136 0.000 1.023 125 L CA -0.241 54.587 54.840 -0.020 0.000 0.812 125 L CB 0.999 42.940 42.059 -0.197 0.000 1.223 125 L HN 0.515 nan 8.230 nan 0.000 0.421 126 F N 0.967 120.880 119.950 -0.062 0.000 2.507 126 F HA 0.690 5.229 4.527 0.020 0.000 0.325 126 F C 0.646 176.415 175.800 -0.051 0.000 1.116 126 F CA -0.616 57.271 58.000 -0.188 0.000 0.930 126 F CB 2.474 41.196 39.000 -0.464 0.000 1.146 126 F HN 0.441 nan 8.300 nan 0.000 0.447 127 G N 4.361 113.211 108.800 0.083 0.000 3.712 127 G HA2 0.517 4.495 3.960 0.030 0.000 0.327 127 G HA3 0.517 4.495 3.960 0.030 0.000 0.327 127 G C -3.258 171.742 174.900 0.167 0.000 1.566 127 G CA -1.455 43.743 45.100 0.163 0.000 0.953 127 G HN 0.216 nan 8.290 nan 0.000 0.488 128 P HA 0.319 nan 4.420 nan 0.000 0.278 128 P C -0.350 177.011 177.300 0.102 0.000 1.238 128 P CA -0.270 62.912 63.100 0.135 0.000 0.794 128 P CB 1.524 33.340 31.700 0.192 0.000 0.955 129 E N 2.577 122.834 120.200 0.095 0.000 2.969 129 E HA 0.216 4.585 4.350 0.030 0.000 0.213 129 E C -2.190 174.405 176.600 -0.008 0.000 1.107 129 E CA -1.860 54.578 56.400 0.064 0.000 1.007 129 E CB 0.470 30.235 29.700 0.108 0.000 1.326 129 E HN 0.415 nan 8.360 nan 0.000 0.432 130 P HA 0.099 nan 4.420 nan 0.000 0.282 130 P C -0.464 176.960 177.300 0.206 0.000 1.262 130 P CA -0.063 63.052 63.100 0.026 0.000 0.773 130 P CB 1.281 32.896 31.700 -0.141 0.000 0.879 131 E N 2.421 122.724 120.200 0.171 0.000 2.227 131 E HA 0.636 5.005 4.350 0.030 0.000 0.268 131 E C -0.373 176.304 176.600 0.128 0.000 0.990 131 E CA -0.543 55.883 56.400 0.043 0.000 0.856 131 E CB 0.961 30.578 29.700 -0.137 0.000 1.159 131 E HN 0.473 nan 8.360 nan 0.000 0.401 132 F N -1.234 118.542 119.950 -0.291 0.000 2.789 132 F HA 0.652 5.196 4.527 0.029 0.000 0.319 132 F C -1.616 173.810 175.800 -0.624 0.000 1.168 132 F CA -1.272 56.426 58.000 -0.503 0.000 0.934 132 F CB 0.954 39.389 39.000 -0.942 0.000 1.375 132 F HN 0.258 nan 8.300 nan 0.000 0.480 133 F N 1.449 121.226 119.950 -0.288 0.000 2.532 133 F HA 0.704 5.250 4.527 0.031 0.000 0.321 133 F C -0.823 174.658 175.800 -0.533 0.000 1.089 133 F CA -0.845 56.855 58.000 -0.499 0.000 0.926 133 F CB 2.248 40.807 39.000 -0.735 0.000 1.168 133 F HN 0.334 nan 8.300 nan 0.000 0.459 134 L N 4.323 125.378 121.223 -0.279 0.000 2.319 134 L HA 0.506 4.864 4.340 0.030 0.000 0.281 134 L C -0.972 175.863 176.870 -0.058 0.000 1.005 134 L CA -0.315 54.424 54.840 -0.168 0.000 0.828 134 L CB 0.990 43.018 42.059 -0.053 0.000 1.227 134 L HN 0.562 nan 8.230 nan 0.000 0.415 135 F N 1.087 121.125 119.950 0.147 0.000 2.572 135 F HA 0.377 4.923 4.527 0.032 0.000 0.342 135 F C 0.859 176.731 175.800 0.119 0.000 1.064 135 F CA -0.880 57.208 58.000 0.147 0.000 1.008 135 F CB 1.807 40.899 39.000 0.153 0.000 1.303 135 F HN 0.403 nan 8.300 nan 0.000 0.492 136 D N -0.594 120.017 120.400 0.350 0.000 2.379 136 D HA 0.057 4.715 4.640 0.030 0.000 0.218 136 D C -0.683 175.722 176.300 0.176 0.000 1.006 136 D CA 0.994 55.123 54.000 0.215 0.000 0.893 136 D CB 0.435 41.345 40.800 0.184 0.000 1.019 136 D HN 0.447 nan 8.370 nan 0.000 0.503 137 D N -0.410 120.099 120.400 0.181 0.000 2.977 137 D HA 0.383 5.041 4.640 0.030 0.000 0.220 137 D C -1.813 174.542 176.300 0.091 0.000 1.267 137 D CA -0.619 53.451 54.000 0.117 0.000 0.884 137 D CB 1.879 42.727 40.800 0.081 0.000 1.667 137 D HN -0.186 nan 8.370 nan 0.000 0.536 138 I N 2.646 123.274 120.570 0.095 0.000 2.512 138 I HA 0.566 4.754 4.170 0.030 0.000 0.287 138 I C -1.588 174.552 176.117 0.037 0.000 1.069 138 I CA -0.169 61.191 61.300 0.100 0.000 1.056 138 I CB 1.330 39.476 38.000 0.244 0.000 1.229 138 I HN 0.438 nan 8.210 nan 0.000 0.429 139 R N 6.726 127.239 120.500 0.022 0.000 2.686 139 R HA 0.851 5.209 4.340 0.030 0.000 0.283 139 R C -1.616 174.650 176.300 -0.058 0.000 0.978 139 R CA -0.550 55.496 56.100 -0.090 0.000 0.897 139 R CB 2.008 32.312 30.300 0.006 0.000 1.192 139 R HN 0.574 nan 8.270 nan 0.000 0.457 140 F N -1.364 118.464 119.950 -0.204 0.000 2.741 140 F HA 0.871 5.416 4.527 0.030 0.000 0.311 140 F C -0.706 174.789 175.800 -0.507 0.000 1.149 140 F CA -1.070 56.616 58.000 -0.523 0.000 0.930 140 F CB 1.371 40.199 39.000 -0.286 0.000 1.312 140 F HN 0.660 nan 8.300 nan 0.000 0.450 141 G N -0.180 108.441 108.800 -0.298 0.000 2.387 141 G HA2 0.784 4.762 3.960 0.030 0.000 0.294 141 G HA3 0.784 4.762 3.960 0.030 0.000 0.294 141 G C -2.490 172.407 174.900 -0.005 0.000 1.509 141 G CA -0.320 44.749 45.100 -0.052 0.000 0.806 141 G HN 1.839 nan 8.290 nan 0.000 0.546 142 A N -0.187 122.664 122.820 0.051 0.000 2.465 142 A HA 0.975 5.313 4.320 0.030 0.000 0.292 142 A C -0.163 177.449 177.584 0.046 0.000 1.041 142 A CA 0.381 52.445 52.037 0.044 0.000 0.718 142 A CB 1.389 20.405 19.000 0.027 0.000 1.266 142 A HN 2.359 nan 8.150 nan 0.000 0.403 143 S N 1.628 117.355 115.700 0.044 0.000 2.720 143 S HA 0.592 5.080 4.470 0.030 0.000 0.287 143 S C 0.901 175.521 174.600 0.034 0.000 1.168 143 S CA -0.020 58.202 58.200 0.035 0.000 0.832 143 S CB 0.618 63.836 63.200 0.031 0.000 1.166 143 S HN 1.356 nan 8.310 nan 0.000 0.493 144 I N 1.552 122.140 120.570 0.030 0.000 2.264 144 I HA -0.176 4.012 4.170 0.030 0.000 0.248 144 I C 2.023 178.162 176.117 0.035 0.000 1.111 144 I CA 2.160 63.481 61.300 0.035 0.000 1.382 144 I CB -0.263 37.755 38.000 0.030 0.000 1.060 144 I HN 0.845 nan 8.210 nan 0.000 0.418 145 S N -0.376 115.335 115.700 0.019 0.000 2.603 145 S HA 0.400 4.888 4.470 0.030 0.000 0.220 145 S C 0.693 175.276 174.600 -0.028 0.000 0.967 145 S CA 0.129 58.330 58.200 0.001 0.000 0.920 145 S CB 0.208 63.402 63.200 -0.011 0.000 0.773 145 S HN 0.687 nan 8.310 nan 0.000 0.529 146 G N -0.005 108.787 108.800 -0.013 0.000 2.327 146 G HA2 0.456 4.434 3.960 0.030 0.000 0.291 146 G HA3 0.456 4.434 3.960 0.030 0.000 0.291 146 G C -1.521 173.385 174.900 0.010 0.000 1.290 146 G CA -0.286 44.787 45.100 -0.045 0.000 0.857 146 G HN 0.844 nan 8.290 nan 0.000 0.520 147 S N -0.435 115.270 115.700 0.009 0.000 2.596 147 S HA 0.917 5.405 4.470 0.030 0.000 0.270 147 S C -1.082 173.578 174.600 0.101 0.000 1.155 147 S CA -0.428 57.798 58.200 0.044 0.000 0.827 147 S CB 2.274 65.466 63.200 -0.013 0.000 1.130 147 S HN 2.116 nan 8.310 nan 0.000 0.467 148 H N -1.653 117.395 119.070 -0.038 0.000 3.005 148 H HA 0.741 5.315 4.556 0.031 0.000 0.311 148 H C -2.304 173.030 175.328 0.010 0.000 1.366 148 H CA -0.782 55.238 56.048 -0.046 0.000 1.210 148 H CB 0.879 30.606 29.762 -0.059 0.000 1.894 148 H HN 0.959 nan 8.280 nan 0.000 0.520 149 V N 1.073 120.962 119.914 -0.043 0.000 2.777 149 V HA 0.778 4.916 4.120 0.030 0.000 0.306 149 V C -1.394 174.699 176.094 -0.002 0.000 1.112 149 V CA 0.230 62.507 62.300 -0.040 0.000 0.917 149 V CB 1.221 33.005 31.823 -0.065 0.000 1.018 149 V HN 1.307 nan 8.190 nan 0.000 0.426 150 A N 7.650 130.479 122.820 0.015 0.000 2.357 150 A HA 0.854 5.192 4.320 0.030 0.000 0.295 150 A C -0.967 176.546 177.584 -0.118 0.000 1.121 150 A CA -0.471 51.528 52.037 -0.064 0.000 0.742 150 A CB 0.969 19.964 19.000 -0.009 0.000 1.181 150 A HN 0.846 nan 8.150 nan 0.000 0.454 151 I N 1.612 122.029 120.570 -0.254 0.000 2.437 151 I HA 0.498 4.687 4.170 0.030 0.000 0.298 151 I C -0.697 175.306 176.117 -0.190 0.000 0.984 151 I CA -0.288 60.794 61.300 -0.362 0.000 1.214 151 I CB 1.993 39.625 38.000 -0.613 0.000 1.365 151 I HN 0.618 nan 8.210 nan 0.000 0.469 152 D N 3.653 124.013 120.400 -0.066 0.000 2.927 152 D HA 0.444 5.103 4.640 0.030 0.000 0.219 152 D C -1.803 174.641 176.300 0.240 0.000 1.248 152 D CA -0.269 53.883 54.000 0.253 0.000 0.861 152 D CB 2.107 43.030 40.800 0.204 0.000 1.677 152 D HN 0.524 nan 8.370 nan 0.000 0.511 153 D N 2.111 122.684 120.400 0.288 0.000 2.655 153 D HA 0.218 4.876 4.640 0.030 0.000 0.229 153 D C 0.476 176.827 176.300 0.084 0.000 1.229 153 D CA -0.629 53.502 54.000 0.217 0.000 0.807 153 D CB 1.532 42.531 40.800 0.331 0.000 1.514 153 D HN 0.229 nan 8.370 nan 0.000 0.444 154 I N 1.833 122.465 120.570 0.104 0.000 2.423 154 I HA -0.130 4.058 4.170 0.030 0.000 0.254 154 I C 1.378 177.467 176.117 -0.048 0.000 1.151 154 I CA 1.754 63.081 61.300 0.045 0.000 1.421 154 I CB 0.017 38.033 38.000 0.028 0.000 1.079 154 I HN 0.507 nan 8.210 nan 0.000 0.431 155 E N 0.143 120.319 120.200 -0.039 0.000 2.385 155 E HA 0.108 4.476 4.350 0.030 0.000 0.194 155 E C 1.217 177.668 176.600 -0.250 0.000 1.013 155 E CA 0.339 56.696 56.400 -0.071 0.000 0.866 155 E CB -0.194 29.541 29.700 0.058 0.000 0.832 155 E HN 0.552 nan 8.360 nan 0.000 0.500 156 G N 1.091 109.574 108.800 -0.527 0.000 2.202 156 G HA2 0.059 4.038 3.960 0.030 0.000 0.251 156 G HA3 0.059 4.038 3.960 0.030 0.000 0.251 156 G C 0.977 175.257 174.900 -1.033 0.000 1.219 156 G CA 0.397 44.684 45.100 -1.355 0.000 0.943 156 G HN 0.187 nan 8.290 nan 0.000 0.465 157 A N 3.058 125.516 122.820 -0.604 0.000 2.024 157 A HA -0.133 4.205 4.320 0.030 0.000 0.220 157 A C 1.944 179.467 177.584 -0.101 0.000 1.164 157 A CA 1.807 53.715 52.037 -0.215 0.000 0.643 157 A CB -0.594 18.390 19.000 -0.027 0.000 0.806 157 A HN 1.149 nan 8.150 nan 0.000 0.451 158 W N -0.318 121.012 121.300 0.050 0.000 2.525 158 W HA 0.037 4.715 4.660 0.030 0.000 0.259 158 W C 0.895 177.442 176.519 0.047 0.000 1.253 158 W CA 0.661 58.028 57.345 0.037 0.000 1.262 158 W CB -0.608 28.865 29.460 0.022 0.000 1.122 158 W HN 0.171 nan 8.180 nan 0.000 0.607 159 N N 0.977 119.595 118.700 -0.136 0.000 2.398 159 N HA -0.080 4.678 4.740 0.030 0.000 0.188 159 N C 1.698 177.256 175.510 0.079 0.000 1.122 159 N CA 1.172 54.240 53.050 0.030 0.000 0.866 159 N CB -0.177 38.319 38.487 0.015 0.000 0.970 159 N HN 0.401 nan 8.380 nan 0.000 0.462 160 S N -0.221 115.497 115.700 0.029 0.000 2.440 160 S HA -0.119 4.369 4.470 0.030 0.000 0.238 160 S C 1.840 176.472 174.600 0.054 0.000 1.010 160 S CA 1.320 59.535 58.200 0.026 0.000 0.972 160 S CB -0.248 62.959 63.200 0.012 0.000 0.774 160 S HN 0.324 nan 8.310 nan 0.000 0.501 161 S N -0.268 115.478 115.700 0.076 0.000 2.524 161 S HA 0.197 4.686 4.470 0.030 0.000 0.215 161 S C 0.547 175.185 174.600 0.064 0.000 0.986 161 S CA -0.366 57.873 58.200 0.065 0.000 0.911 161 S CB -0.459 62.778 63.200 0.062 0.000 0.805 161 S HN 0.353 nan 8.310 nan 0.000 0.501 162 T N 3.733 118.338 114.554 0.084 0.000 2.916 162 T HA 0.194 4.562 4.350 0.030 0.000 0.303 162 T C -0.120 174.572 174.700 -0.012 0.000 1.025 162 T CA 0.103 62.200 62.100 -0.006 0.000 1.142 162 T CB 0.509 69.317 68.868 -0.100 0.000 0.947 162 T HN 0.276 nan 8.240 nan 0.000 0.544 163 K N 2.718 123.057 120.400 -0.101 0.000 2.258 163 K HA 0.324 4.662 4.320 0.030 0.000 0.284 163 K C -0.917 175.587 176.600 -0.161 0.000 1.051 163 K CA -0.245 56.016 56.287 -0.043 0.000 0.923 163 K CB 0.720 33.199 32.500 -0.035 0.000 1.046 163 K HN 0.550 nan 8.250 nan 0.000 0.474 164 Y N 0.475 120.778 120.300 0.005 0.000 2.549 164 Y HA 0.030 4.598 4.550 0.030 0.000 0.339 164 Y C 1.532 177.435 175.900 0.005 0.000 1.053 164 Y CA -0.541 57.563 58.100 0.007 0.000 1.105 164 Y CB 1.549 40.012 38.460 0.004 0.000 1.258 164 Y HN 0.660 nan 8.280 nan 0.000 0.478 165 E N -0.193 120.108 120.200 0.167 0.000 2.427 165 E HA 0.019 4.387 4.350 0.030 0.000 0.196 165 E C 0.942 177.592 176.600 0.083 0.000 1.028 165 E CA 0.925 57.380 56.400 0.091 0.000 0.864 165 E CB 0.023 29.758 29.700 0.058 0.000 0.813 165 E HN 0.834 nan 8.360 nan 0.000 0.514 166 G N 0.564 109.423 108.800 0.099 0.000 3.651 166 G HA2 0.473 4.451 3.960 0.030 0.000 0.279 166 G HA3 0.473 4.451 3.960 0.030 0.000 0.279 166 G C 0.318 175.248 174.900 0.050 0.000 1.024 166 G CA -0.087 45.047 45.100 0.056 0.000 0.813 166 G HN 0.532 nan 8.290 nan 0.000 0.518 167 G N 0.190 109.042 108.800 0.086 0.000 2.788 167 G HA2 -0.141 3.837 3.960 0.030 0.000 0.686 167 G HA3 -0.141 3.837 3.960 0.030 0.000 0.686 167 G C -0.832 174.100 174.900 0.055 0.000 1.147 167 G CA -0.691 44.450 45.100 0.068 0.000 0.755 167 G HN 0.434 nan 8.290 nan 0.000 0.634 168 N N 0.869 119.613 118.700 0.073 0.000 2.430 168 N HA 0.261 5.020 4.740 0.030 0.000 0.265 168 N C 1.344 176.799 175.510 -0.092 0.000 1.100 168 N CA -0.542 52.509 53.050 0.002 0.000 0.961 168 N CB 1.015 39.586 38.487 0.140 0.000 1.075 168 N HN 0.459 nan 8.380 nan 0.000 0.478 169 K N 2.518 122.813 120.400 -0.176 0.000 2.305 169 K HA 0.092 4.431 4.320 0.030 0.000 0.199 169 K C 1.073 177.540 176.600 -0.220 0.000 1.047 169 K CA 0.722 56.923 56.287 -0.143 0.000 0.976 169 K CB -0.334 32.103 32.500 -0.103 0.000 0.765 169 K HN 0.824 nan 8.250 nan 0.000 0.474 170 G N 2.002 110.671 108.800 -0.218 0.000 2.168 170 G HA2 -0.239 3.739 3.960 0.030 0.000 0.263 170 G HA3 -0.239 3.739 3.960 0.030 0.000 0.263 170 G C -0.178 174.526 174.900 -0.327 0.000 0.977 170 G CA 0.294 45.242 45.100 -0.253 0.000 0.659 170 G HN 0.416 nan 8.290 nan 0.000 0.533 171 H N 0.962 119.997 119.070 -0.058 0.000 2.818 171 H HA 0.420 4.994 4.556 0.031 0.000 0.269 171 H C 1.010 176.304 175.328 -0.056 0.000 1.277 171 H CA 0.281 56.300 56.048 -0.048 0.000 1.290 171 H CB 0.197 29.936 29.762 -0.040 0.000 1.479 171 H HN 0.752 nan 8.280 nan 0.000 0.507 172 R N 2.005 122.520 120.500 0.025 0.000 2.771 172 R HA 0.510 4.868 4.340 0.030 0.000 0.274 172 R C -3.111 173.175 176.300 -0.023 0.000 0.987 172 R CA -2.145 53.945 56.100 -0.017 0.000 0.908 172 R CB 1.434 31.692 30.300 -0.069 0.000 1.213 172 R HN 0.170 nan 8.270 nan 0.000 0.468 173 P HA 0.071 nan 4.420 nan 0.000 0.271 173 P C -0.058 177.228 177.300 -0.024 0.000 1.226 173 P CA 0.083 63.155 63.100 -0.048 0.000 0.765 173 P CB 1.133 32.773 31.700 -0.101 0.000 0.835 174 G N 2.479 111.276 108.800 -0.006 0.000 2.653 174 G HA2 0.253 4.231 3.960 0.030 0.000 0.265 174 G HA3 0.253 4.231 3.960 0.030 0.000 0.265 174 G C -0.252 174.666 174.900 0.029 0.000 1.237 174 G CA -0.664 44.441 45.100 0.010 0.000 0.946 174 G HN 0.387 nan 8.290 nan 0.000 0.522 175 V N 1.038 120.980 119.914 0.047 0.000 2.557 175 V HA 0.058 4.197 4.120 0.030 0.000 0.301 175 V C 1.127 177.241 176.094 0.033 0.000 1.026 175 V CA 0.793 63.129 62.300 0.060 0.000 1.137 175 V CB 0.562 32.421 31.823 0.060 0.000 0.917 175 V HN 0.967 nan 8.190 nan 0.000 0.484 176 K N 2.683 123.105 120.400 0.036 0.000 3.274 176 K HA -0.199 4.139 4.320 0.030 0.000 0.300 176 K C 1.126 177.726 176.600 -0.000 0.000 1.230 176 K CA 0.852 57.140 56.287 0.001 0.000 0.884 176 K CB -1.332 31.150 32.500 -0.029 0.000 1.242 176 K HN 1.024 nan 8.250 nan 0.000 0.467 177 G N -0.478 108.334 108.800 0.020 0.000 3.519 177 G HA2 0.271 4.250 3.960 0.030 0.000 0.269 177 G HA3 0.271 4.250 3.960 0.030 0.000 0.269 177 G C 0.828 175.737 174.900 0.015 0.000 1.028 177 G CA 0.306 45.417 45.100 0.019 0.000 0.809 177 G HN 0.265 nan 8.290 nan 0.000 0.521 178 G N -0.099 108.713 108.800 0.019 0.000 3.262 178 G HA2 0.117 4.096 3.960 0.030 0.000 0.228 178 G HA3 0.117 4.096 3.960 0.030 0.000 0.228 178 G C -0.287 174.631 174.900 0.029 0.000 1.197 178 G CA -0.313 44.706 45.100 -0.136 0.000 0.819 178 G HN 0.238 nan 8.290 nan 0.000 0.531 179 Y N 0.853 121.107 120.300 -0.076 0.000 2.425 179 Y HA 0.408 4.976 4.550 0.030 0.000 0.347 179 Y C 0.467 176.398 175.900 0.051 0.000 0.976 179 Y CA -1.951 56.108 58.100 -0.068 0.000 1.190 179 Y CB -0.020 38.282 38.460 -0.262 0.000 1.136 179 Y HN 0.237 nan 8.280 nan 0.000 0.517 180 F N 2.064 121.912 119.950 -0.171 0.000 2.935 180 F HA -0.270 4.274 4.527 0.030 0.000 0.317 180 F C -1.578 174.150 175.800 -0.120 0.000 0.699 180 F CA -0.244 57.633 58.000 -0.205 0.000 1.127 180 F CB -2.619 36.185 39.000 -0.327 0.000 1.491 180 F HN 0.400 nan 8.300 nan 0.000 0.337 181 P HA 0.230 nan 4.420 nan 0.000 0.265 181 P C 0.183 177.475 177.300 -0.014 0.000 1.187 181 P CA 0.212 63.316 63.100 0.007 0.000 0.766 181 P CB 0.681 32.365 31.700 -0.025 0.000 0.820 182 V N 1.979 121.876 119.914 -0.029 0.000 3.133 182 V HA 0.365 4.504 4.120 0.030 0.000 0.305 182 V C -2.251 173.819 176.094 -0.041 0.000 1.084 182 V CA -2.119 60.157 62.300 -0.040 0.000 1.089 182 V CB -0.569 31.225 31.823 -0.049 0.000 1.073 182 V HN 0.391 nan 8.190 nan 0.000 0.477 183 P HA 0.187 nan 4.420 nan 0.000 0.269 183 P C -1.890 175.372 177.300 -0.063 0.000 1.217 183 P CA -0.856 62.228 63.100 -0.026 0.000 0.783 183 P CB -0.113 31.583 31.700 -0.007 0.000 0.898 184 P HA -0.020 nan 4.420 nan 0.000 0.245 184 P C 0.981 178.286 177.300 0.008 0.000 1.212 184 P CA 0.529 63.616 63.100 -0.023 0.000 0.774 184 P CB 0.090 31.786 31.700 -0.007 0.000 0.999 185 V N 0.800 120.705 119.914 -0.015 0.000 2.343 185 V HA -0.148 3.991 4.120 0.030 0.000 0.247 185 V C 1.200 177.285 176.094 -0.016 0.000 1.051 185 V CA 1.849 64.149 62.300 0.001 0.000 1.036 185 V CB -1.086 30.723 31.823 -0.024 0.000 0.654 185 V HN 0.211 nan 8.190 nan 0.000 0.451 186 D N -0.118 120.275 120.400 -0.013 0.000 2.347 186 D HA 0.118 4.776 4.640 0.030 0.000 0.235 186 D C 1.018 177.362 176.300 0.074 0.000 1.149 186 D CA 0.501 54.527 54.000 0.044 0.000 0.850 186 D CB 1.300 42.136 40.800 0.059 0.000 1.061 186 D HN 0.277 nan 8.370 nan 0.000 0.487 187 S N 2.227 117.988 115.700 0.101 0.000 2.575 187 S HA 0.224 4.712 4.470 0.030 0.000 0.215 187 S C 1.118 175.757 174.600 0.066 0.000 0.966 187 S CA -0.013 58.230 58.200 0.072 0.000 0.911 187 S CB 0.356 63.595 63.200 0.064 0.000 0.780 187 S HN 0.390 nan 8.310 nan 0.000 0.514 188 A N 0.603 123.463 122.820 0.067 0.000 2.574 188 A HA 0.463 4.801 4.320 0.030 0.000 0.283 188 A C 1.628 179.186 177.584 -0.042 0.000 1.270 188 A CA -0.156 51.878 52.037 -0.005 0.000 0.945 188 A CB -0.066 18.896 19.000 -0.062 0.000 1.127 188 A HN 0.393 nan 8.150 nan 0.000 0.522 189 Q N 1.040 120.851 119.800 0.017 0.000 1.993 189 Q HA -0.188 4.170 4.340 0.030 0.000 0.202 189 Q C 1.154 177.144 176.000 -0.017 0.000 0.984 189 Q CA 2.472 58.296 55.803 0.036 0.000 0.837 189 Q CB -0.167 28.617 28.738 0.077 0.000 0.902 189 Q HN 0.593 nan 8.270 nan 0.000 0.423 190 D N -0.171 120.245 120.400 0.026 0.000 2.123 190 D HA -0.158 4.500 4.640 0.030 0.000 0.196 190 D C 1.958 178.234 176.300 -0.041 0.000 0.992 190 D CA 1.570 55.607 54.000 0.062 0.000 0.833 190 D CB -0.169 40.731 40.800 0.168 0.000 0.954 190 D HN 0.419 nan 8.370 nan 0.000 0.455 191 I N 0.786 121.244 120.570 -0.187 0.000 2.142 191 I HA -0.239 3.950 4.170 0.030 0.000 0.240 191 I C 2.622 178.467 176.117 -0.454 0.000 1.078 191 I CA 1.032 61.985 61.300 -0.579 0.000 1.343 191 I CB -0.325 37.362 38.000 -0.521 0.000 1.046 191 I HN -0.114 nan 8.210 nan 0.000 0.405 192 R N 0.702 120.961 120.500 -0.402 0.000 2.073 192 R HA -0.115 4.243 4.340 0.030 0.000 0.234 192 R C 2.576 178.563 176.300 -0.521 0.000 1.134 192 R CA 1.779 57.556 56.100 -0.539 0.000 0.952 192 R CB -0.491 29.282 30.300 -0.879 0.000 0.850 192 R HN 0.275 nan 8.270 nan 0.000 0.433 193 S N 0.712 116.160 115.700 -0.420 0.000 2.382 193 S HA -0.128 4.360 4.470 0.030 0.000 0.228 193 S C 1.723 176.286 174.600 -0.060 0.000 1.027 193 S CA 0.988 59.129 58.200 -0.098 0.000 0.991 193 S CB -0.111 63.132 63.200 0.072 0.000 0.823 193 S HN 0.268 nan 8.310 nan 0.000 0.469 194 E N 1.195 121.344 120.200 -0.085 0.000 2.077 194 E HA -0.078 4.290 4.350 0.030 0.000 0.193 194 E C 2.002 178.559 176.600 -0.070 0.000 0.989 194 E CA 0.994 57.377 56.400 -0.028 0.000 0.800 194 E CB -0.291 29.418 29.700 0.014 0.000 0.746 194 E HN 0.548 nan 8.360 nan 0.000 0.452 195 M N -0.361 119.143 119.600 -0.160 0.000 2.149 195 M HA -0.213 4.285 4.480 0.030 0.000 0.261 195 M C 2.621 178.854 176.300 -0.112 0.000 1.064 195 M CA 1.177 56.379 55.300 -0.164 0.000 1.102 195 M CB -0.382 32.066 32.600 -0.253 0.000 1.369 195 M HN 0.165 nan 8.290 nan 0.000 0.408 196 C N 0.348 119.601 119.300 -0.078 0.000 2.453 196 C HA -0.095 4.383 4.460 0.030 0.000 0.277 196 C C 2.669 177.658 174.990 -0.002 0.000 1.262 196 C CA 0.563 59.575 59.018 -0.010 0.000 1.718 196 C CB -1.079 26.700 27.740 0.066 0.000 2.031 196 C HN 0.529 nan 8.230 nan 0.000 0.480 197 L N 0.610 121.833 121.223 -0.001 0.000 2.012 197 L HA -0.154 4.204 4.340 0.030 0.000 0.210 197 L C 2.563 179.422 176.870 -0.018 0.000 1.073 197 L CA 1.353 56.193 54.840 0.000 0.000 0.748 197 L CB -0.917 41.147 42.059 0.008 0.000 0.891 197 L HN 0.220 nan 8.230 nan 0.000 0.431 198 V N -0.560 119.334 119.914 -0.034 0.000 2.358 198 V HA -0.289 3.849 4.120 0.030 0.000 0.246 198 V C 2.513 178.578 176.094 -0.048 0.000 1.047 198 V CA 1.749 64.010 62.300 -0.064 0.000 1.035 198 V CB -0.433 31.345 31.823 -0.075 0.000 0.658 198 V HN 0.377 nan 8.190 nan 0.000 0.452 199 M N -0.480 119.101 119.600 -0.033 0.000 2.108 199 M HA -0.234 4.265 4.480 0.030 0.000 0.261 199 M C 2.270 178.573 176.300 0.005 0.000 1.066 199 M CA 1.964 57.258 55.300 -0.010 0.000 1.107 199 M CB -0.524 32.068 32.600 -0.013 0.000 1.356 199 M HN 0.395 nan 8.290 nan 0.000 0.406 200 E N -0.019 120.182 120.200 0.002 0.000 2.106 200 E HA -0.216 4.152 4.350 0.030 0.000 0.192 200 E C 1.914 178.512 176.600 -0.004 0.000 0.984 200 E CA 1.017 57.420 56.400 0.005 0.000 0.806 200 E CB -0.162 29.543 29.700 0.008 0.000 0.750 200 E HN 0.621 nan 8.360 nan 0.000 0.458 201 Q N -0.335 119.454 119.800 -0.018 0.000 2.437 201 Q HA -0.021 4.337 4.340 0.030 0.000 0.210 201 Q C 1.395 177.377 176.000 -0.030 0.000 0.972 201 Q CA 0.729 56.516 55.803 -0.027 0.000 0.903 201 Q CB 0.093 28.799 28.738 -0.053 0.000 0.967 201 Q HN 0.286 nan 8.270 nan 0.000 0.486 202 M N -1.305 118.282 119.600 -0.022 0.000 2.475 202 M HA 0.212 4.710 4.480 0.030 0.000 0.283 202 M C 0.540 176.846 176.300 0.010 0.000 1.165 202 M CA 0.277 55.570 55.300 -0.012 0.000 0.976 202 M CB 1.133 33.730 32.600 -0.005 0.000 1.428 202 M HN 0.360 nan 8.290 nan 0.000 0.495 203 G N 0.679 109.485 108.800 0.010 0.000 2.194 203 G HA2 -0.208 3.771 3.960 0.030 0.000 0.236 203 G HA3 -0.208 3.771 3.960 0.030 0.000 0.236 203 G C -0.158 174.750 174.900 0.012 0.000 0.987 203 G CA -0.441 44.667 45.100 0.014 0.000 0.635 203 G HN 0.301 nan 8.290 nan 0.000 0.520 204 L N 0.573 121.810 121.223 0.023 0.000 2.456 204 L HA 0.692 5.050 4.340 0.030 0.000 0.257 204 L C 0.659 177.538 176.870 0.015 0.000 1.162 204 L CA -0.565 54.293 54.840 0.030 0.000 0.808 204 L CB 1.681 43.783 42.059 0.071 0.000 1.136 204 L HN -0.007 nan 8.230 nan 0.000 0.466 205 V N 2.209 122.127 119.914 0.006 0.000 2.407 205 V HA 0.369 4.508 4.120 0.030 0.000 0.291 205 V C -0.363 175.746 176.094 0.025 0.000 1.018 205 V CA -0.780 61.518 62.300 -0.003 0.000 0.842 205 V CB 1.828 33.623 31.823 -0.045 0.000 0.996 205 V HN 0.403 nan 8.190 nan 0.000 0.426 206 V N 4.527 124.465 119.914 0.041 0.000 2.498 206 V HA 0.274 4.412 4.120 0.030 0.000 0.279 206 V C 0.909 177.037 176.094 0.057 0.000 1.048 206 V CA 0.049 62.390 62.300 0.069 0.000 0.967 206 V CB 1.533 33.403 31.823 0.078 0.000 0.988 206 V HN 0.992 nan 8.190 nan 0.000 0.473 207 E N 2.484 122.729 120.200 0.075 0.000 2.290 207 E HA 0.512 4.881 4.350 0.030 0.000 0.197 207 E C 0.383 177.019 176.600 0.060 0.000 0.948 207 E CA 0.758 57.194 56.400 0.061 0.000 0.895 207 E CB 0.883 30.624 29.700 0.069 0.000 0.865 207 E HN 0.878 nan 8.360 nan 0.000 0.486 208 A N 0.126 123.003 122.820 0.095 0.000 2.567 208 A HA 0.516 4.855 4.320 0.030 0.000 0.291 208 A C -1.874 175.812 177.584 0.170 0.000 1.048 208 A CA -0.796 51.292 52.037 0.085 0.000 0.661 208 A CB 0.823 19.885 19.000 0.103 0.000 1.288 208 A HN 0.302 nan 8.150 nan 0.000 0.424 209 H N -0.457 118.663 119.070 0.084 0.000 2.974 209 H HA 0.887 5.461 4.556 0.030 0.000 0.366 209 H C -0.952 174.400 175.328 0.040 0.000 1.155 209 H CA -0.189 55.870 56.048 0.019 0.000 1.186 209 H CB 0.985 30.735 29.762 -0.020 0.000 1.799 209 H HN 1.457 nan 8.280 nan 0.000 0.541 210 H N -0.790 118.410 119.070 0.216 0.000 2.987 210 H HA 0.336 4.910 4.556 0.030 0.000 0.316 210 H C -1.458 173.961 175.328 0.153 0.000 1.380 210 H CA -1.067 55.041 56.048 0.100 0.000 1.160 210 H CB 0.554 30.282 29.762 -0.057 0.000 1.865 210 H HN 0.902 nan 8.280 nan 0.000 0.521 211 H N 0.279 119.488 119.070 0.233 0.000 2.615 211 H HA 0.276 4.850 4.556 0.031 0.000 0.363 211 H C -0.032 175.586 175.328 0.484 0.000 1.148 211 H CA -0.108 56.050 56.048 0.184 0.000 1.401 211 H CB 0.863 30.738 29.762 0.187 0.000 1.461 211 H HN 0.576 nan 8.280 nan 0.000 0.588 212 E N 1.967 122.378 120.200 0.351 0.000 2.601 212 E HA 0.079 4.447 4.350 0.030 0.000 0.250 212 E C 1.298 178.079 176.600 0.301 0.000 1.099 212 E CA -0.434 56.172 56.400 0.342 0.000 0.968 212 E CB 1.434 31.051 29.700 -0.138 0.000 1.290 212 E HN 0.498 nan 8.360 nan 0.000 0.505 213 V N 0.764 120.553 119.914 -0.207 0.000 2.343 213 V HA -0.155 3.983 4.120 0.030 0.000 0.247 213 V C 1.147 177.249 176.094 0.012 0.000 1.051 213 V CA 1.779 63.954 62.300 -0.209 0.000 1.036 213 V CB -0.702 30.906 31.823 -0.359 0.000 0.654 213 V HN 0.616 nan 8.190 nan 0.000 0.451 214 A N -0.072 122.776 122.820 0.046 0.000 2.425 214 A HA 0.365 4.703 4.320 0.030 0.000 0.242 214 A C 0.684 178.434 177.584 0.277 0.000 1.077 214 A CA 0.649 52.800 52.037 0.191 0.000 0.781 214 A CB 0.157 19.389 19.000 0.387 0.000 1.020 214 A HN 0.333 nan 8.150 nan 0.000 0.494 215 T N 0.047 114.757 114.554 0.261 0.000 2.729 215 T HA 0.422 4.791 4.350 0.030 0.000 0.298 215 T C 1.023 175.916 174.700 0.321 0.000 1.013 215 T CA 1.154 63.380 62.100 0.209 0.000 0.957 215 T CB 0.130 69.054 68.868 0.094 0.000 1.130 215 T HN 2.377 nan 8.240 nan 0.000 0.526 216 A N -0.447 122.478 122.820 0.174 0.000 2.822 216 A HA 0.100 4.438 4.320 0.030 0.000 0.287 216 A C 1.392 179.279 177.584 0.504 0.000 1.479 216 A CA 1.423 53.627 52.037 0.279 0.000 0.779 216 A CB -2.329 16.909 19.000 0.396 0.000 1.022 216 A HN 2.599 nan 8.150 nan 0.000 0.532 217 G N -1.987 107.006 108.800 0.322 0.000 2.171 217 G HA2 -0.150 3.828 3.960 0.030 0.000 0.238 217 G HA3 -0.150 3.828 3.960 0.030 0.000 0.238 217 G C -0.155 174.577 174.900 -0.281 0.000 1.039 217 G CA 0.898 46.042 45.100 0.073 0.000 0.759 217 G HN 1.693 nan 8.290 nan 0.000 0.501 218 Q N -0.309 119.219 119.800 -0.453 0.000 2.304 218 Q HA 0.524 4.882 4.340 0.030 0.000 0.260 218 Q C 0.335 175.737 176.000 -0.997 0.000 0.965 218 Q CA 0.094 55.251 55.803 -1.077 0.000 0.898 218 Q CB 0.331 28.407 28.738 -1.103 0.000 1.196 218 Q HN 0.595 nan 8.270 nan 0.000 0.402 219 N N 1.996 120.011 118.700 -1.141 0.000 2.647 219 N HA 0.451 5.210 4.740 0.030 0.000 0.266 219 N C -1.862 172.910 175.510 -1.230 0.000 1.373 219 N CA -0.782 51.613 53.050 -1.092 0.000 0.807 219 N CB 1.953 39.818 38.487 -1.037 0.000 1.513 219 N HN 0.509 nan 8.380 nan 0.000 0.505 220 E N 0.329 120.034 120.200 -0.825 0.000 2.335 220 E HA 0.454 4.822 4.350 0.030 0.000 0.280 220 E C -1.969 174.515 176.600 -0.192 0.000 0.918 220 E CA -0.561 55.544 56.400 -0.492 0.000 0.765 220 E CB 1.884 31.301 29.700 -0.471 0.000 1.218 220 E HN 0.229 nan 8.360 nan 0.000 0.425 221 V N 2.671 122.706 119.914 0.201 0.000 2.376 221 V HA 0.551 4.689 4.120 0.030 0.000 0.287 221 V C -0.224 176.083 176.094 0.355 0.000 1.015 221 V CA -0.572 61.880 62.300 0.253 0.000 0.834 221 V CB 1.221 33.166 31.823 0.202 0.000 1.001 221 V HN 0.746 nan 8.190 nan 0.000 0.428 222 A N 4.206 127.174 122.820 0.247 0.000 2.309 222 A HA 0.709 5.048 4.320 0.030 0.000 0.290 222 A C 0.558 178.260 177.584 0.196 0.000 1.206 222 A CA -0.163 52.006 52.037 0.220 0.000 0.850 222 A CB 0.226 19.349 19.000 0.205 0.000 1.118 222 A HN 0.877 nan 8.150 nan 0.000 0.523 223 T N 0.488 115.152 114.554 0.183 0.000 2.940 223 T HA 0.627 4.996 4.350 0.030 0.000 0.288 223 T C 0.108 174.859 174.700 0.085 0.000 1.033 223 T CA -0.866 61.318 62.100 0.140 0.000 1.033 223 T CB 1.141 70.114 68.868 0.174 0.000 1.079 223 T HN 0.751 nan 8.240 nan 0.000 0.496 224 R N 0.837 121.352 120.500 0.026 0.000 2.594 224 R HA 0.413 4.772 4.340 0.030 0.000 0.272 224 R C 0.311 176.555 176.300 -0.094 0.000 1.074 224 R CA -0.804 55.271 56.100 -0.043 0.000 1.105 224 R CB 0.137 30.336 30.300 -0.168 0.000 1.008 224 R HN 0.689 nan 8.270 nan 0.000 0.472 225 F N 1.834 121.786 119.950 0.003 0.000 2.579 225 F HA 0.307 4.838 4.527 0.008 0.000 0.311 225 F C 0.048 175.862 175.800 0.023 0.000 1.272 225 F CA -0.567 57.437 58.000 0.006 0.000 1.335 225 F CB 0.183 39.162 39.000 -0.034 0.000 1.191 225 F HN 0.522 nan 8.300 nan 0.000 0.575 226 N N -1.988 116.810 118.700 0.162 0.000 3.501 226 N HA 0.136 4.895 4.740 0.030 0.000 0.235 226 N C -1.576 174.071 175.510 0.228 0.000 1.442 226 N CA 0.042 53.134 53.050 0.070 0.000 0.872 226 N CB 1.153 39.631 38.487 -0.016 0.000 1.414 226 N HN 1.025 nan 8.380 nan 0.000 0.485 227 T N -0.738 113.916 114.554 0.168 0.000 2.932 227 T HA 0.103 4.471 4.350 0.030 0.000 0.312 227 T C 1.928 176.741 174.700 0.188 0.000 1.071 227 T CA 0.041 62.248 62.100 0.179 0.000 1.128 227 T CB 0.352 69.298 68.868 0.130 0.000 0.984 227 T HN 0.586 nan 8.240 nan 0.000 0.549 228 M N 1.784 121.516 119.600 0.220 0.000 2.226 228 M HA -0.232 4.266 4.480 0.030 0.000 0.257 228 M C 2.190 178.562 176.300 0.121 0.000 1.070 228 M CA 2.753 58.122 55.300 0.115 0.000 1.087 228 M CB -1.054 31.600 32.600 0.090 0.000 1.278 228 M HN 0.908 nan 8.290 nan 0.000 0.426 229 T N -0.126 114.516 114.554 0.147 0.000 2.746 229 T HA -0.194 4.174 4.350 0.030 0.000 0.267 229 T C 1.686 176.496 174.700 0.184 0.000 1.039 229 T CA 1.796 64.012 62.100 0.194 0.000 1.142 229 T CB -0.317 68.655 68.868 0.173 0.000 0.866 229 T HN 0.421 nan 8.240 nan 0.000 0.444 230 K N 0.837 121.321 120.400 0.140 0.000 2.097 230 K HA -0.137 4.201 4.320 0.030 0.000 0.206 230 K C 2.310 178.971 176.600 0.103 0.000 1.049 230 K CA 1.205 57.560 56.287 0.114 0.000 0.933 230 K CB -0.026 32.525 32.500 0.085 0.000 0.717 230 K HN -0.029 nan 8.250 nan 0.000 0.442 231 K N 0.640 121.115 120.400 0.125 0.000 2.097 231 K HA -0.010 4.329 4.320 0.030 0.000 0.205 231 K C 1.673 178.354 176.600 0.134 0.000 1.050 231 K CA 1.487 57.863 56.287 0.147 0.000 0.938 231 K CB -0.423 32.193 32.500 0.193 0.000 0.718 231 K HN 0.247 nan 8.250 nan 0.000 0.442 232 A N 0.702 123.554 122.820 0.053 0.000 1.969 232 A HA -0.137 4.202 4.320 0.030 0.000 0.218 232 A C 1.645 178.967 177.584 -0.437 0.000 1.169 232 A CA 1.859 53.630 52.037 -0.444 0.000 0.635 232 A CB -0.523 17.899 19.000 -0.962 0.000 0.810 232 A HN 0.341 nan 8.150 nan 0.000 0.445 233 D N 0.022 120.366 120.400 -0.093 0.000 2.097 233 D HA -0.127 4.531 4.640 0.030 0.000 0.195 233 D C 1.924 178.231 176.300 0.011 0.000 0.989 233 D CA 1.427 55.460 54.000 0.054 0.000 0.827 233 D CB -0.441 40.438 40.800 0.130 0.000 0.966 233 D HN 0.615 nan 8.370 nan 0.000 0.456 234 E N 0.217 120.431 120.200 0.024 0.000 2.118 234 E HA -0.154 4.214 4.350 0.030 0.000 0.195 234 E C 2.140 178.765 176.600 0.042 0.000 0.992 234 E CA 0.406 56.835 56.400 0.049 0.000 0.804 234 E CB 0.052 29.789 29.700 0.061 0.000 0.741 234 E HN 0.251 nan 8.360 nan 0.000 0.458 235 I N 1.426 121.968 120.570 -0.047 0.000 2.226 235 I HA -0.244 3.944 4.170 0.030 0.000 0.245 235 I C 2.379 178.440 176.117 -0.094 0.000 1.100 235 I CA 1.329 62.555 61.300 -0.124 0.000 1.374 235 I CB -0.891 36.965 38.000 -0.241 0.000 1.057 235 I HN 0.167 nan 8.210 nan 0.000 0.413 236 Q N 0.209 119.950 119.800 -0.099 0.000 2.124 236 Q HA -0.110 4.248 4.340 0.030 0.000 0.202 236 Q C 2.371 178.399 176.000 0.047 0.000 0.977 236 Q CA 1.342 57.120 55.803 -0.041 0.000 0.850 236 Q CB -0.198 28.534 28.738 -0.010 0.000 0.901 236 Q HN 0.519 nan 8.270 nan 0.000 0.429 237 I N -0.231 120.381 120.570 0.070 0.000 2.252 237 I HA -0.280 3.908 4.170 0.030 0.000 0.245 237 I C 2.298 178.520 176.117 0.174 0.000 1.102 237 I CA 0.995 62.368 61.300 0.122 0.000 1.385 237 I CB -0.350 37.703 38.000 0.088 0.000 1.064 237 I HN 0.111 nan 8.210 nan 0.000 0.414 238 Y N 2.157 122.453 120.300 -0.006 0.000 2.070 238 Y HA -0.314 4.254 4.550 0.029 0.000 0.280 238 Y C 2.521 178.368 175.900 -0.088 0.000 1.148 238 Y CA 1.789 59.868 58.100 -0.034 0.000 1.125 238 Y CB -0.233 38.195 38.460 -0.053 0.000 0.975 238 Y HN -0.054 nan 8.280 nan 0.000 0.492 239 K N -1.170 119.289 120.400 0.099 0.000 2.103 239 K HA -0.273 4.065 4.320 0.030 0.000 0.207 239 K C 2.020 178.622 176.600 0.003 0.000 1.048 239 K CA 1.836 58.028 56.287 -0.157 0.000 0.930 239 K CB -0.644 31.634 32.500 -0.370 0.000 0.716 239 K HN 0.428 nan 8.250 nan 0.000 0.444 240 Y N 1.492 121.786 120.300 -0.009 0.000 2.114 240 Y HA -0.260 4.308 4.550 0.030 0.000 0.284 240 Y C 2.035 177.936 175.900 0.002 0.000 1.143 240 Y CA 1.195 59.312 58.100 0.029 0.000 1.135 240 Y CB -0.383 38.092 38.460 0.024 0.000 0.980 240 Y HN -0.246 nan 8.280 nan 0.000 0.499 241 V N -0.933 118.988 119.914 0.012 0.000 2.295 241 V HA -0.315 3.824 4.120 0.030 0.000 0.246 241 V C 2.386 178.342 176.094 -0.231 0.000 1.049 241 V CA 1.731 64.017 62.300 -0.024 0.000 1.024 241 V CB -0.957 30.868 31.823 0.004 0.000 0.648 241 V HN 0.340 nan 8.190 nan 0.000 0.447 242 V N -0.333 119.366 119.914 -0.358 0.000 2.255 242 V HA -0.339 3.799 4.120 0.030 0.000 0.247 242 V C 2.253 178.104 176.094 -0.404 0.000 1.051 242 V CA 2.546 64.520 62.300 -0.543 0.000 1.018 242 V CB -0.912 30.417 31.823 -0.823 0.000 0.641 242 V HN 0.638 nan 8.190 nan 0.000 0.445 243 H N -0.031 118.881 119.070 -0.262 0.000 2.319 243 H HA -0.186 4.388 4.556 0.031 0.000 0.297 243 H C 2.306 177.428 175.328 -0.344 0.000 1.097 243 H CA 2.118 58.024 56.048 -0.236 0.000 1.285 243 H CB -0.036 29.635 29.762 -0.151 0.000 1.368 243 H HN 0.456 nan 8.280 nan 0.000 0.495 244 N N -0.522 117.895 118.700 -0.472 0.000 2.300 244 N HA -0.088 4.670 4.740 0.030 0.000 0.179 244 N C 1.701 176.859 175.510 -0.586 0.000 1.016 244 N CA 0.633 53.198 53.050 -0.809 0.000 0.876 244 N CB 0.243 37.631 38.487 -1.831 0.000 0.979 244 N HN 0.042 nan 8.380 nan 0.000 0.432 245 V N 0.759 120.455 119.914 -0.362 0.000 2.453 245 V HA -0.111 4.028 4.120 0.030 0.000 0.247 245 V C 2.244 178.287 176.094 -0.085 0.000 1.048 245 V CA 1.654 63.897 62.300 -0.095 0.000 1.049 245 V CB -0.831 30.924 31.823 -0.113 0.000 0.672 245 V HN 0.324 nan 8.190 nan 0.000 0.457 246 A N -0.259 122.464 122.820 -0.162 0.000 1.865 246 A HA -0.333 4.005 4.320 0.030 0.000 0.217 246 A C 2.102 179.711 177.584 0.041 0.000 1.191 246 A CA 2.519 54.500 52.037 -0.093 0.000 0.623 246 A CB -0.926 18.012 19.000 -0.102 0.000 0.826 246 A HN 0.713 nan 8.150 nan 0.000 0.444 247 H N -0.623 118.404 119.070 -0.072 0.000 2.319 247 H HA -0.086 4.488 4.556 0.030 0.000 0.299 247 H C 2.220 177.557 175.328 0.015 0.000 1.092 247 H CA 2.046 58.067 56.048 -0.044 0.000 1.302 247 H CB -0.127 29.561 29.762 -0.124 0.000 1.373 247 H HN 0.345 nan 8.280 nan 0.000 0.497 248 R N -0.602 119.953 120.500 0.093 0.000 2.241 248 R HA -0.112 4.246 4.340 0.030 0.000 0.224 248 R C 0.811 177.195 176.300 0.141 0.000 1.101 248 R CA 1.203 57.371 56.100 0.113 0.000 0.995 248 R CB -0.205 30.212 30.300 0.196 0.000 0.870 248 R HN 0.397 nan 8.270 nan 0.000 0.463 249 F N -0.852 119.057 119.950 -0.068 0.000 2.664 249 F HA 0.214 4.760 4.527 0.031 0.000 0.303 249 F C 1.303 177.067 175.800 -0.059 0.000 1.092 249 F CA 0.269 58.239 58.000 -0.049 0.000 1.305 249 F CB 1.113 40.095 39.000 -0.032 0.000 1.054 249 F HN 0.201 nan 8.300 nan 0.000 0.565 250 G N 0.904 109.727 108.800 0.039 0.000 2.137 250 G HA2 -0.233 3.745 3.960 0.030 0.000 0.237 250 G HA3 -0.233 3.745 3.960 0.030 0.000 0.237 250 G C 0.181 175.103 174.900 0.037 0.000 1.002 250 G CA -0.130 44.962 45.100 -0.014 0.000 0.702 250 G HN 0.172 nan 8.290 nan 0.000 0.515 251 K N -0.766 119.669 120.400 0.058 0.000 2.312 251 K HA 0.852 5.191 4.320 0.030 0.000 0.236 251 K C -0.415 176.238 176.600 0.088 0.000 1.079 251 K CA -0.267 56.071 56.287 0.085 0.000 0.900 251 K CB 1.504 34.048 32.500 0.073 0.000 1.297 251 K HN 0.300 nan 8.250 nan 0.000 0.498 252 T N -0.538 114.086 114.554 0.117 0.000 3.011 252 T HA 0.613 4.981 4.350 0.030 0.000 0.303 252 T C -1.608 173.139 174.700 0.079 0.000 0.997 252 T CA -0.539 61.643 62.100 0.137 0.000 1.007 252 T CB 0.906 69.887 68.868 0.190 0.000 1.017 252 T HN 0.587 nan 8.240 nan 0.000 0.443 253 A N 3.319 126.174 122.820 0.057 0.000 2.312 253 A HA 0.848 5.186 4.320 0.030 0.000 0.328 253 A C 0.169 177.759 177.584 0.010 0.000 1.158 253 A CA -0.662 51.333 52.037 -0.071 0.000 0.821 253 A CB 1.612 20.457 19.000 -0.258 0.000 1.170 253 A HN 0.846 nan 8.150 nan 0.000 0.490 254 T N 0.304 114.770 114.554 -0.147 0.000 2.912 254 T HA 0.578 4.946 4.350 0.030 0.000 0.299 254 T C -0.890 173.714 174.700 -0.160 0.000 1.052 254 T CA -0.251 61.851 62.100 0.004 0.000 0.996 254 T CB 0.428 69.362 68.868 0.110 0.000 1.070 254 T HN 0.368 nan 8.240 nan 0.000 0.465 255 F N 2.398 122.448 119.950 0.166 0.000 2.639 255 F HA 0.462 5.008 4.527 0.032 0.000 0.302 255 F C 1.191 177.082 175.800 0.150 0.000 1.097 255 F CA -0.467 57.623 58.000 0.150 0.000 1.294 255 F CB 0.083 39.137 39.000 0.090 0.000 1.027 255 F HN 0.323 nan 8.300 nan 0.000 0.550 256 M N 1.578 121.331 119.600 0.256 0.000 2.245 256 M HA -0.026 4.472 4.480 0.030 0.000 0.335 256 M C -1.242 175.176 176.300 0.197 0.000 1.155 256 M CA -0.791 54.620 55.300 0.186 0.000 1.055 256 M CB 0.380 33.058 32.600 0.129 0.000 1.670 256 M HN -0.143 nan 8.290 nan 0.000 0.447 257 P HA -0.082 nan 4.420 nan 0.000 0.217 257 P C -0.263 177.128 177.300 0.151 0.000 1.151 257 P CA 1.360 64.544 63.100 0.141 0.000 0.828 257 P CB 0.294 32.041 31.700 0.079 0.000 0.788 258 K N -0.929 119.541 120.400 0.116 0.000 2.814 258 K HA 0.216 4.554 4.320 0.030 0.000 0.205 258 K C -2.219 174.410 176.600 0.049 0.000 1.093 258 K CA -1.807 54.541 56.287 0.101 0.000 1.035 258 K CB 0.447 33.007 32.500 0.100 0.000 1.220 258 K HN -0.127 nan 8.250 nan 0.000 0.576 259 P HA -0.051 nan 4.420 nan 0.000 0.222 259 P C -0.233 177.027 177.300 -0.066 0.000 1.153 259 P CA 0.770 63.834 63.100 -0.060 0.000 0.798 259 P CB 0.399 32.028 31.700 -0.119 0.000 0.796 260 M N -0.801 118.764 119.600 -0.059 0.000 2.395 260 M HA 0.342 4.840 4.480 0.030 0.000 0.307 260 M C -0.738 175.606 176.300 0.073 0.000 1.091 260 M CA -1.135 54.164 55.300 -0.002 0.000 0.919 260 M CB 2.637 35.228 32.600 -0.014 0.000 1.662 260 M HN -0.268 nan 8.290 nan 0.000 0.440 261 F N 1.879 121.828 119.950 -0.003 0.000 2.427 261 F HA 0.584 5.129 4.527 0.030 0.000 0.352 261 F C 0.934 176.750 175.800 0.026 0.000 1.100 261 F CA 1.154 59.164 58.000 0.017 0.000 1.191 261 F CB 0.848 39.857 39.000 0.015 0.000 1.128 261 F HN 0.840 nan 8.300 nan 0.000 0.533 262 G N 3.284 111.531 108.800 -0.923 0.000 2.195 262 G HA2 -0.182 3.797 3.960 0.030 0.000 0.224 262 G HA3 -0.182 3.797 3.960 0.030 0.000 0.224 262 G C -0.512 174.233 174.900 -0.259 0.000 0.990 262 G CA 0.063 44.767 45.100 -0.659 0.000 0.639 262 G HN 0.788 nan 8.290 nan 0.000 0.514 263 D N -0.306 120.010 120.400 -0.140 0.000 2.579 263 D HA 0.315 4.974 4.640 0.030 0.000 0.257 263 D C -0.154 176.164 176.300 0.031 0.000 1.176 263 D CA -0.645 53.349 54.000 -0.010 0.000 0.914 263 D CB 0.824 41.689 40.800 0.108 0.000 1.431 263 D HN 0.071 nan 8.370 nan 0.000 0.454 264 N N -0.491 118.250 118.700 0.068 0.000 2.294 264 N HA 0.133 4.892 4.740 0.030 0.000 0.248 264 N C 0.150 175.776 175.510 0.193 0.000 1.242 264 N CA 0.632 53.729 53.050 0.078 0.000 0.848 264 N CB 0.522 39.026 38.487 0.029 0.000 1.084 264 N HN 0.351 nan 8.380 nan 0.000 0.457 265 G N 0.422 109.306 108.800 0.139 0.000 2.531 265 G HA2 0.339 4.318 3.960 0.030 0.000 0.313 265 G HA3 0.339 4.318 3.960 0.030 0.000 0.313 265 G C -0.965 174.039 174.900 0.173 0.000 1.238 265 G CA -0.404 44.815 45.100 0.199 0.000 0.994 265 G HN 0.462 nan 8.290 nan 0.000 0.493 266 S N -1.038 114.778 115.700 0.195 0.000 2.437 266 S HA 0.690 5.179 4.470 0.030 0.000 0.305 266 S C 0.436 175.086 174.600 0.083 0.000 1.109 266 S CA -0.322 57.936 58.200 0.096 0.000 1.099 266 S CB 1.414 64.699 63.200 0.141 0.000 1.004 266 S HN 0.946 nan 8.310 nan 0.000 0.475 267 G N 1.214 110.022 108.800 0.014 0.000 2.735 267 G HA2 0.690 4.668 3.960 0.030 0.000 0.301 267 G HA3 0.690 4.668 3.960 0.030 0.000 0.301 267 G C -0.974 173.915 174.900 -0.019 0.000 1.279 267 G CA -0.756 44.356 45.100 0.020 0.000 1.019 267 G HN 0.621 nan 8.290 nan 0.000 0.497 268 M N 1.449 121.065 119.600 0.025 0.000 2.353 268 M HA 0.304 4.802 4.480 0.030 0.000 0.218 268 M C -0.687 175.666 176.300 0.088 0.000 1.044 268 M CA -0.481 54.838 55.300 0.033 0.000 0.615 268 M CB -0.051 32.597 32.600 0.079 0.000 1.531 268 M HN 0.719 nan 8.290 nan 0.000 0.378 269 H N 0.603 119.680 119.070 0.012 0.000 3.038 269 H HA 0.057 4.630 4.556 0.029 0.000 0.338 269 H C -0.506 174.778 175.328 -0.074 0.000 1.041 269 H CA -0.154 55.852 56.048 -0.071 0.000 1.394 269 H CB 0.610 30.309 29.762 -0.105 0.000 1.357 269 H HN 0.549 nan 8.280 nan 0.000 0.600 270 C N 4.625 123.907 119.300 -0.031 0.000 2.321 270 C HA 0.161 4.640 4.460 0.030 0.000 0.323 270 C C 0.082 174.947 174.990 -0.208 0.000 1.191 270 C CA -0.808 58.173 59.018 -0.061 0.000 1.455 270 C CB -0.524 27.215 27.740 -0.002 0.000 2.083 270 C HN 0.791 nan 8.230 nan 0.000 0.442 271 H N 3.536 122.528 119.070 -0.130 0.000 2.610 271 H HA 0.521 5.095 4.556 0.030 0.000 0.336 271 H C -0.156 174.932 175.328 -0.401 0.000 1.087 271 H CA 0.513 56.443 56.048 -0.196 0.000 1.405 271 H CB 0.997 30.686 29.762 -0.123 0.000 1.460 271 H HN 0.572 nan 8.280 nan 0.000 0.538 272 M N 1.393 120.775 119.600 -0.364 0.000 2.575 272 M HA 0.315 4.814 4.480 0.030 0.000 0.284 272 M C -0.721 175.154 176.300 -0.708 0.000 1.253 272 M CA -0.741 54.161 55.300 -0.664 0.000 0.861 272 M CB 2.818 34.922 32.600 -0.825 0.000 1.733 272 M HN 0.652 nan 8.290 nan 0.000 0.462 273 S N 1.284 116.417 115.700 -0.943 0.000 2.578 273 S HA 0.767 5.256 4.470 0.030 0.000 0.272 273 S C -1.828 172.086 174.600 -1.143 0.000 1.145 273 S CA -1.030 56.290 58.200 -1.467 0.000 0.835 273 S CB 1.268 63.912 63.200 -0.926 0.000 1.104 273 S HN 0.708 nan 8.310 nan 0.000 0.458 274 L N 1.334 121.784 121.223 -1.289 0.000 2.322 274 L HA 0.977 5.336 4.340 0.030 0.000 0.269 274 L C 0.150 176.875 176.870 -0.242 0.000 1.012 274 L CA -0.811 53.758 54.840 -0.451 0.000 0.815 274 L CB 1.893 43.899 42.059 -0.089 0.000 1.295 274 L HN 1.105 nan 8.230 nan 0.000 0.438 275 A N 1.898 124.659 122.820 -0.098 0.000 2.587 275 A HA 0.762 5.100 4.320 0.030 0.000 0.293 275 A C -1.405 176.179 177.584 0.001 0.000 1.087 275 A CA -0.625 51.382 52.037 -0.049 0.000 0.692 275 A CB 2.133 21.093 19.000 -0.068 0.000 1.291 275 A HN 0.609 nan 8.150 nan 0.000 0.407 276 K N 1.469 121.874 120.400 0.009 0.000 2.581 276 K HA 0.358 4.697 4.320 0.030 0.000 0.249 276 K C -0.785 175.823 176.600 0.014 0.000 0.966 276 K CA -0.558 55.741 56.287 0.019 0.000 0.811 276 K CB 0.725 33.242 32.500 0.029 0.000 1.223 276 K HN 0.760 nan 8.250 nan 0.000 0.438 277 N N 2.609 121.318 118.700 0.015 0.000 2.714 277 N HA -0.217 4.542 4.740 0.030 0.000 0.252 277 N C 0.406 175.922 175.510 0.009 0.000 1.014 277 N CA 1.461 54.518 53.050 0.013 0.000 0.735 277 N CB -1.190 37.305 38.487 0.012 0.000 0.924 277 N HN 1.123 nan 8.380 nan 0.000 0.540 278 G N -1.649 107.156 108.800 0.008 0.000 2.168 278 G HA2 -0.338 3.640 3.960 0.030 0.000 0.257 278 G HA3 -0.338 3.640 3.960 0.030 0.000 0.257 278 G C 0.136 175.034 174.900 -0.004 0.000 0.997 278 G CA 0.979 46.081 45.100 0.004 0.000 0.708 278 G HN 0.575 nan 8.290 nan 0.000 0.520 279 T N 0.256 114.807 114.554 -0.004 0.000 2.823 279 T HA 0.471 4.839 4.350 0.030 0.000 0.279 279 T C -0.047 174.645 174.700 -0.015 0.000 0.998 279 T CA -0.623 61.473 62.100 -0.006 0.000 0.994 279 T CB 1.587 70.458 68.868 0.005 0.000 0.960 279 T HN 0.222 nan 8.240 nan 0.000 0.448 280 N N 2.867 121.553 118.700 -0.024 0.000 2.415 280 N HA 0.063 4.821 4.740 0.030 0.000 0.250 280 N C 0.554 176.085 175.510 0.034 0.000 1.127 280 N CA -0.638 52.390 53.050 -0.038 0.000 0.945 280 N CB 0.180 38.629 38.487 -0.063 0.000 1.196 280 N HN 0.348 nan 8.380 nan 0.000 0.499 281 L N 3.297 124.566 121.223 0.076 0.000 2.642 281 L HA -0.006 4.352 4.340 0.030 0.000 0.236 281 L C 0.965 178.036 176.870 0.335 0.000 1.169 281 L CA 0.829 55.776 54.840 0.178 0.000 0.851 281 L CB -0.784 41.395 42.059 0.200 0.000 0.968 281 L HN 0.506 nan 8.230 nan 0.000 0.453 282 F N -1.953 117.937 119.950 -0.100 0.000 2.721 282 F HA 0.223 4.775 4.527 0.042 0.000 0.301 282 F C 1.495 177.240 175.800 -0.092 0.000 1.096 282 F CA -0.771 57.159 58.000 -0.117 0.000 1.308 282 F CB -0.402 38.498 39.000 -0.167 0.000 1.086 282 F HN 0.005 nan 8.300 nan 0.000 0.587 283 S N -0.326 115.426 115.700 0.087 0.000 2.525 283 S HA 0.792 5.281 4.470 0.030 0.000 0.278 283 S C 0.136 174.734 174.600 -0.003 0.000 1.234 283 S CA 0.117 58.331 58.200 0.024 0.000 1.058 283 S CB 1.782 64.988 63.200 0.009 0.000 0.983 283 S HN 0.280 nan 8.310 nan 0.000 0.495 284 G N 1.765 110.554 108.800 -0.018 0.000 2.650 284 G HA2 0.443 4.421 3.960 0.030 0.000 0.310 284 G HA3 0.443 4.421 3.960 0.030 0.000 0.310 284 G C -0.781 174.106 174.900 -0.023 0.000 1.270 284 G CA -0.161 44.923 45.100 -0.026 0.000 0.810 284 G HN 0.649 nan 8.290 nan 0.000 0.493 285 D N -0.536 119.851 120.400 -0.022 0.000 2.346 285 D HA 0.143 4.802 4.640 0.030 0.000 0.206 285 D C 1.027 177.323 176.300 -0.006 0.000 1.001 285 D CA 0.375 54.366 54.000 -0.014 0.000 0.871 285 D CB 0.346 41.140 40.800 -0.010 0.000 0.943 285 D HN 0.150 nan 8.370 nan 0.000 0.518 286 K N 0.330 120.729 120.400 -0.002 0.000 2.400 286 K HA 0.029 4.367 4.320 0.030 0.000 0.253 286 K C 0.069 176.715 176.600 0.077 0.000 1.076 286 K CA -0.629 55.680 56.287 0.037 0.000 0.887 286 K CB -0.560 31.950 32.500 0.018 0.000 1.168 286 K HN 0.181 nan 8.250 nan 0.000 0.505 287 Y N 0.887 121.195 120.300 0.014 0.000 2.996 287 Y HA -0.108 4.459 4.550 0.029 0.000 0.347 287 Y C 0.894 176.810 175.900 0.026 0.000 1.276 287 Y CA 1.207 59.331 58.100 0.041 0.000 1.601 287 Y CB -0.248 38.282 38.460 0.116 0.000 1.193 287 Y HN 0.715 nan 8.280 nan 0.000 0.582 288 A N 3.988 126.496 122.820 -0.520 0.000 2.774 288 A HA -0.176 4.163 4.320 0.030 0.000 0.290 288 A C 1.726 179.244 177.584 -0.111 0.000 1.484 288 A CA 1.600 53.420 52.037 -0.362 0.000 0.863 288 A CB -2.237 16.525 19.000 -0.397 0.000 0.989 288 A HN 2.572 nan 8.150 nan 0.000 0.554 289 G N -3.939 104.819 108.800 -0.070 0.000 2.175 289 G HA2 -0.055 3.923 3.960 0.030 0.000 0.244 289 G HA3 -0.055 3.923 3.960 0.030 0.000 0.244 289 G C -0.022 174.870 174.900 -0.014 0.000 0.982 289 G CA 0.363 45.442 45.100 -0.035 0.000 0.641 289 G HN 1.362 nan 8.290 nan 0.000 0.527 290 L N 2.034 123.258 121.223 0.001 0.000 2.439 290 L HA 0.618 4.976 4.340 0.030 0.000 0.269 290 L C 1.472 178.296 176.870 -0.077 0.000 1.179 290 L CA 0.242 55.062 54.840 -0.033 0.000 0.828 290 L CB 1.219 43.264 42.059 -0.024 0.000 1.106 290 L HN 0.594 nan 8.230 nan 0.000 0.467 291 S N 1.266 116.883 115.700 -0.138 0.000 2.669 291 S HA 0.239 4.728 4.470 0.030 0.000 0.270 291 S C 0.885 175.334 174.600 -0.252 0.000 1.225 291 S CA -0.013 58.097 58.200 -0.151 0.000 0.991 291 S CB 0.665 63.789 63.200 -0.126 0.000 0.987 291 S HN 0.692 nan 8.310 nan 0.000 0.552 292 E N -0.207 119.838 120.200 -0.258 0.000 2.274 292 E HA -0.190 4.178 4.350 0.030 0.000 0.194 292 E C 1.879 178.104 176.600 -0.626 0.000 0.996 292 E CA 0.765 56.903 56.400 -0.436 0.000 0.840 292 E CB -0.299 29.174 29.700 -0.378 0.000 0.772 292 E HN 0.787 nan 8.360 nan 0.000 0.491 293 Q N 0.816 120.383 119.800 -0.389 0.000 2.124 293 Q HA -0.141 4.217 4.340 0.030 0.000 0.202 293 Q C 2.161 177.881 176.000 -0.467 0.000 0.977 293 Q CA 1.688 57.322 55.803 -0.283 0.000 0.850 293 Q CB -0.194 28.471 28.738 -0.121 0.000 0.901 293 Q HN 0.427 nan 8.270 nan 0.000 0.429 294 A N 0.440 122.796 122.820 -0.773 0.000 1.898 294 A HA -0.137 4.201 4.320 0.030 0.000 0.216 294 A C 1.996 179.222 177.584 -0.597 0.000 1.181 294 A CA 1.139 52.481 52.037 -1.159 0.000 0.620 294 A CB -0.661 17.710 19.000 -1.048 0.000 0.819 294 A HN 0.446 nan 8.150 nan 0.000 0.442 295 L N -1.825 119.081 121.223 -0.529 0.000 2.083 295 L HA -0.194 4.164 4.340 0.030 0.000 0.209 295 L C 2.509 179.195 176.870 -0.306 0.000 1.083 295 L CA 1.159 55.691 54.840 -0.513 0.000 0.752 295 L CB -0.698 41.023 42.059 -0.564 0.000 0.899 295 L HN 0.400 nan 8.230 nan 0.000 0.433 296 Y N -1.413 118.759 120.300 -0.213 0.000 2.293 296 Y HA -0.239 4.329 4.550 0.030 0.000 0.291 296 Y C 2.492 178.340 175.900 -0.088 0.000 1.137 296 Y CA 0.429 58.452 58.100 -0.129 0.000 1.202 296 Y CB -1.079 37.343 38.460 -0.063 0.000 0.990 296 Y HN 0.105 nan 8.280 nan 0.000 0.537 297 Y N 0.180 120.445 120.300 -0.057 0.000 2.145 297 Y HA -0.243 4.326 4.550 0.031 0.000 0.286 297 Y C 2.330 178.202 175.900 -0.047 0.000 1.145 297 Y CA 1.637 59.724 58.100 -0.023 0.000 1.148 297 Y CB -0.457 37.966 38.460 -0.062 0.000 0.981 297 Y HN -0.023 nan 8.280 nan 0.000 0.507 298 I N -0.433 120.179 120.570 0.069 0.000 2.163 298 I HA -0.327 3.861 4.170 0.030 0.000 0.243 298 I C 2.660 178.730 176.117 -0.079 0.000 1.085 298 I CA 1.498 62.771 61.300 -0.045 0.000 1.347 298 I CB -1.186 36.626 38.000 -0.313 0.000 1.044 298 I HN 0.396 nan 8.210 nan 0.000 0.408 299 G N 0.690 109.425 108.800 -0.108 0.000 2.469 299 G HA2 -0.237 3.741 3.960 0.030 0.000 0.219 299 G HA3 -0.237 3.741 3.960 0.030 0.000 0.219 299 G C 1.693 176.522 174.900 -0.118 0.000 1.150 299 G CA 0.983 46.027 45.100 -0.093 0.000 0.763 299 G HN 0.514 nan 8.290 nan 0.000 0.561 300 G N 0.294 109.026 108.800 -0.114 0.000 2.421 300 G HA2 -0.146 3.833 3.960 0.030 0.000 0.216 300 G HA3 -0.146 3.833 3.960 0.030 0.000 0.216 300 G C 1.790 176.599 174.900 -0.151 0.000 1.171 300 G CA 1.245 46.253 45.100 -0.153 0.000 0.775 300 G HN 0.338 nan 8.290 nan 0.000 0.543 301 V N 1.321 121.191 119.914 -0.073 0.000 2.343 301 V HA -0.144 3.994 4.120 0.030 0.000 0.247 301 V C 2.777 178.889 176.094 0.030 0.000 1.051 301 V CA 1.458 63.778 62.300 0.033 0.000 1.036 301 V CB -0.353 31.547 31.823 0.127 0.000 0.654 301 V HN 0.403 nan 8.190 nan 0.000 0.451 302 I N -0.204 120.356 120.570 -0.016 0.000 2.315 302 I HA -0.226 3.963 4.170 0.030 0.000 0.248 302 I C 2.543 178.588 176.117 -0.120 0.000 1.117 302 I CA 1.601 62.887 61.300 -0.024 0.000 1.404 302 I CB -0.449 37.546 38.000 -0.008 0.000 1.071 302 I HN 0.295 nan 8.210 nan 0.000 0.419 303 K N 0.505 120.753 120.400 -0.254 0.000 2.057 303 K HA -0.158 4.180 4.320 0.030 0.000 0.206 303 K C 1.588 177.894 176.600 -0.491 0.000 1.050 303 K CA 1.286 57.317 56.287 -0.426 0.000 0.935 303 K CB 0.061 32.168 32.500 -0.654 0.000 0.715 303 K HN 0.389 nan 8.250 nan 0.000 0.439 304 H N -0.590 118.316 119.070 -0.273 0.000 2.505 304 H HA 0.245 4.819 4.556 0.030 0.000 0.289 304 H C 1.367 176.612 175.328 -0.139 0.000 1.052 304 H CA 0.427 56.258 56.048 -0.362 0.000 1.156 304 H CB 0.513 29.669 29.762 -1.010 0.000 1.507 304 H HN 0.284 nan 8.280 nan 0.000 0.548 305 A N 1.886 124.706 122.820 0.000 0.000 1.869 305 A HA -0.258 4.080 4.320 0.030 0.000 0.218 305 A C 2.306 179.866 177.584 -0.041 0.000 1.203 305 A CA 1.750 53.785 52.037 -0.004 0.000 0.638 305 A CB -0.286 18.652 19.000 -0.103 0.000 0.831 305 A HN 0.304 nan 8.150 nan 0.000 0.450 306 K N -0.531 119.845 120.400 -0.039 0.000 2.113 306 K HA -0.128 4.210 4.320 0.030 0.000 0.208 306 K C 2.234 178.875 176.600 0.068 0.000 1.047 306 K CA 1.219 57.502 56.287 -0.007 0.000 0.928 306 K CB -0.341 32.155 32.500 -0.006 0.000 0.716 306 K HN 0.499 nan 8.250 nan 0.000 0.446 307 A N 1.324 124.213 122.820 0.115 0.000 1.897 307 A HA -0.072 4.266 4.320 0.030 0.000 0.215 307 A C 2.078 179.778 177.584 0.194 0.000 1.181 307 A CA 0.957 53.096 52.037 0.169 0.000 0.620 307 A CB -0.431 18.734 19.000 0.275 0.000 0.821 307 A HN 0.156 nan 8.150 nan 0.000 0.443 308 I N 0.182 120.898 120.570 0.242 0.000 2.361 308 I HA -0.292 3.896 4.170 0.030 0.000 0.251 308 I C 2.127 178.423 176.117 0.298 0.000 1.133 308 I CA 1.420 62.899 61.300 0.297 0.000 1.413 308 I CB -0.626 37.618 38.000 0.407 0.000 1.073 308 I HN 0.438 nan 8.210 nan 0.000 0.424 309 N N 1.009 119.846 118.700 0.228 0.000 2.094 309 N HA -0.204 4.555 4.740 0.030 0.000 0.191 309 N C 1.954 177.637 175.510 0.288 0.000 1.023 309 N CA 1.234 54.428 53.050 0.240 0.000 0.857 309 N CB -0.208 38.379 38.487 0.167 0.000 1.013 309 N HN 0.355 nan 8.380 nan 0.000 0.426 310 A N 0.254 123.224 122.820 0.249 0.000 2.076 310 A HA -0.103 4.235 4.320 0.030 0.000 0.220 310 A C 1.860 179.639 177.584 0.325 0.000 1.160 310 A CA 1.258 53.468 52.037 0.288 0.000 0.653 310 A CB -0.302 18.841 19.000 0.238 0.000 0.801 310 A HN 0.219 nan 8.150 nan 0.000 0.455 311 L N -2.607 118.749 121.223 0.220 0.000 2.500 311 L HA 0.267 4.625 4.340 0.030 0.000 0.219 311 L C 2.574 179.570 176.870 0.210 0.000 1.057 311 L CA 0.828 55.770 54.840 0.171 0.000 0.854 311 L CB -0.096 41.982 42.059 0.032 0.000 1.078 311 L HN 0.214 nan 8.230 nan 0.000 0.480 312 A N -0.599 122.375 122.820 0.257 0.000 2.132 312 A HA 0.129 4.467 4.320 0.030 0.000 0.213 312 A C 0.758 178.476 177.584 0.224 0.000 1.154 312 A CA 0.576 52.770 52.037 0.262 0.000 0.753 312 A CB -0.057 19.165 19.000 0.371 0.000 0.826 312 A HN 0.407 nan 8.150 nan 0.000 0.469 313 N N 0.125 118.950 118.700 0.208 0.000 2.711 313 N HA 0.151 4.909 4.740 0.030 0.000 0.263 313 N C -2.683 172.905 175.510 0.132 0.000 1.667 313 N CA -0.724 52.363 53.050 0.063 0.000 0.785 313 N CB 1.407 39.836 38.487 -0.097 0.000 1.231 313 N HN 0.220 nan 8.380 nan 0.000 0.503 314 P HA -0.023 nan 4.420 nan 0.000 0.249 314 P C 0.221 177.622 177.300 0.167 0.000 1.241 314 P CA 0.654 63.889 63.100 0.225 0.000 0.781 314 P CB 0.076 31.927 31.700 0.253 0.000 1.088 315 T N -4.452 110.186 114.554 0.139 0.000 2.924 315 T HA 0.349 4.717 4.350 0.030 0.000 0.291 315 T C 1.287 176.111 174.700 0.207 0.000 1.045 315 T CA -0.123 62.053 62.100 0.126 0.000 1.015 315 T CB 1.292 70.205 68.868 0.074 0.000 1.103 315 T HN -0.087 nan 8.240 nan 0.000 0.496 316 T N -0.804 113.867 114.554 0.194 0.000 2.915 316 T HA -0.131 4.237 4.350 0.030 0.000 0.269 316 T C 1.643 176.482 174.700 0.231 0.000 1.071 316 T CA 1.270 63.526 62.100 0.260 0.000 1.132 316 T CB -0.650 68.306 68.868 0.147 0.000 0.878 316 T HN 0.729 nan 8.240 nan 0.000 0.479 317 N N 0.886 119.661 118.700 0.124 0.000 2.244 317 N HA -0.109 4.649 4.740 0.030 0.000 0.183 317 N C 1.815 177.351 175.510 0.044 0.000 1.016 317 N CA 1.202 54.304 53.050 0.086 0.000 0.866 317 N CB -0.184 38.337 38.487 0.056 0.000 0.980 317 N HN 0.415 nan 8.380 nan 0.000 0.430 318 S N 0.045 115.715 115.700 -0.049 0.000 2.387 318 S HA -0.142 4.346 4.470 0.030 0.000 0.230 318 S C 1.216 175.606 174.600 -0.349 0.000 1.035 318 S CA 1.073 59.130 58.200 -0.238 0.000 1.014 318 S CB -0.406 62.521 63.200 -0.455 0.000 0.836 318 S HN 0.474 nan 8.310 nan 0.000 0.466 319 Y N 1.365 121.719 120.300 0.091 0.000 2.578 319 Y HA 0.144 4.713 4.550 0.031 0.000 0.297 319 Y C 1.918 177.866 175.900 0.081 0.000 1.176 319 Y CA 0.279 58.426 58.100 0.078 0.000 1.315 319 Y CB -0.260 38.236 38.460 0.061 0.000 1.031 319 Y HN 0.175 nan 8.280 nan 0.000 0.524 320 K N -0.273 120.217 120.400 0.150 0.000 2.393 320 K HA 0.057 4.395 4.320 0.030 0.000 0.193 320 K C 2.008 178.682 176.600 0.124 0.000 1.026 320 K CA 0.120 56.496 56.287 0.149 0.000 1.064 320 K CB 0.312 32.903 32.500 0.151 0.000 0.833 320 K HN 0.223 nan 8.250 nan 0.000 0.521 321 R N 0.888 121.440 120.500 0.087 0.000 2.103 321 R HA 0.122 4.480 4.340 0.030 0.000 0.212 321 R C 0.492 176.840 176.300 0.080 0.000 1.107 321 R CA 0.289 56.436 56.100 0.077 0.000 1.025 321 R CB 0.227 30.566 30.300 0.065 0.000 0.929 321 R HN 0.016 nan 8.270 nan 0.000 0.456 322 L N 2.802 124.069 121.223 0.075 0.000 2.391 322 L HA 0.256 4.614 4.340 0.030 0.000 0.249 322 L C -0.754 176.188 176.870 0.121 0.000 1.308 322 L CA -0.327 54.573 54.840 0.100 0.000 1.209 322 L CB 0.970 43.088 42.059 0.099 0.000 1.401 322 L HN 0.006 nan 8.230 nan 0.000 0.416 323 V N 2.639 122.614 119.914 0.101 0.000 2.735 323 V HA 0.442 4.580 4.120 0.030 0.000 0.310 323 V C -1.968 174.174 176.094 0.080 0.000 1.061 323 V CA -1.864 60.493 62.300 0.096 0.000 0.913 323 V CB 2.840 34.729 31.823 0.111 0.000 1.005 323 V HN 0.276 nan 8.190 nan 0.000 0.428 324 P HA 0.082 nan 4.420 nan 0.000 0.231 324 P C 0.200 177.578 177.300 0.129 0.000 1.210 324 P CA 0.732 63.872 63.100 0.066 0.000 1.332 324 P CB -0.423 31.272 31.700 -0.008 0.000 1.594 325 G N 0.409 109.283 108.800 0.123 0.000 2.642 325 G HA2 0.342 4.320 3.960 0.030 0.000 0.291 325 G HA3 0.342 4.320 3.960 0.030 0.000 0.291 325 G C 0.132 175.215 174.900 0.305 0.000 1.345 325 G CA -0.505 44.642 45.100 0.078 0.000 1.043 325 G HN 0.339 nan 8.290 nan 0.000 0.528 326 Y N -1.428 118.890 120.300 0.029 0.000 2.503 326 Y HA 0.169 4.737 4.550 0.030 0.000 0.277 326 Y C 2.527 178.449 175.900 0.037 0.000 1.102 326 Y CA -0.138 57.983 58.100 0.036 0.000 1.261 326 Y CB 0.647 39.126 38.460 0.031 0.000 1.096 326 Y HN 0.278 nan 8.280 nan 0.000 0.546 327 E N 1.391 121.660 120.200 0.116 0.000 2.340 327 E HA 0.100 4.468 4.350 0.030 0.000 0.194 327 E C 0.847 177.494 176.600 0.078 0.000 0.996 327 E CA 0.119 56.563 56.400 0.073 0.000 0.869 327 E CB 0.070 29.780 29.700 0.016 0.000 0.835 327 E HN 0.219 nan 8.360 nan 0.000 0.493 328 A N 4.485 127.353 122.820 0.079 0.000 2.526 328 A HA 0.082 4.420 4.320 0.030 0.000 0.267 328 A C -1.883 175.767 177.584 0.111 0.000 1.095 328 A CA -0.829 51.263 52.037 0.092 0.000 0.775 328 A CB -0.311 18.739 19.000 0.083 0.000 1.036 328 A HN -0.102 nan 8.150 nan 0.000 0.510 329 P HA 0.071 nan 4.420 nan 0.000 0.241 329 P C 0.633 178.029 177.300 0.159 0.000 1.760 329 P CA 0.213 63.394 63.100 0.134 0.000 1.081 329 P CB -0.108 31.673 31.700 0.136 0.000 1.975 330 V N -1.386 118.602 119.914 0.123 0.000 3.661 330 V HA 0.222 4.360 4.120 0.030 0.000 0.271 330 V C 0.841 176.983 176.094 0.081 0.000 1.315 330 V CA 0.242 62.599 62.300 0.096 0.000 1.072 330 V CB -0.398 31.472 31.823 0.079 0.000 0.830 330 V HN 0.050 nan 8.190 nan 0.000 0.443 331 M N 1.808 121.468 119.600 0.100 0.000 2.120 331 M HA 0.372 4.871 4.480 0.030 0.000 0.354 331 M C -0.613 175.740 176.300 0.088 0.000 1.287 331 M CA -0.498 54.858 55.300 0.094 0.000 1.103 331 M CB 1.188 33.848 32.600 0.100 0.000 1.623 331 M HN 0.127 nan 8.290 nan 0.000 0.471 332 L N 3.883 125.147 121.223 0.068 0.000 2.376 332 L HA 0.346 4.704 4.340 0.030 0.000 0.250 332 L C 0.320 177.238 176.870 0.080 0.000 1.335 332 L CA 0.176 55.060 54.840 0.073 0.000 1.214 332 L CB -1.546 40.533 42.059 0.033 0.000 1.395 332 L HN 0.834 nan 8.230 nan 0.000 0.424 333 A N 1.957 124.836 122.820 0.098 0.000 2.609 333 A HA 0.766 5.104 4.320 0.030 0.000 0.291 333 A C -1.540 176.126 177.584 0.137 0.000 1.096 333 A CA -0.632 51.459 52.037 0.089 0.000 0.684 333 A CB 1.250 20.247 19.000 -0.005 0.000 1.282 333 A HN 0.313 nan 8.150 nan 0.000 0.412 334 Y N -0.599 119.660 120.300 -0.069 0.000 2.446 334 Y HA 0.895 5.464 4.550 0.032 0.000 0.338 334 Y C -0.039 175.793 175.900 -0.114 0.000 1.055 334 Y CA -1.018 57.031 58.100 -0.086 0.000 1.101 334 Y CB 1.720 40.106 38.460 -0.122 0.000 1.221 334 Y HN 1.149 nan 8.280 nan 0.000 0.460 335 S N 0.707 116.424 115.700 0.029 0.000 2.565 335 S HA 0.621 5.110 4.470 0.030 0.000 0.274 335 S C -0.304 174.393 174.600 0.162 0.000 1.144 335 S CA -0.171 58.042 58.200 0.022 0.000 0.849 335 S CB 0.949 64.136 63.200 -0.021 0.000 1.103 335 S HN 1.405 nan 8.310 nan 0.000 0.455 336 A N 2.837 125.803 122.820 0.243 0.000 2.132 336 A HA 0.221 4.560 4.320 0.030 0.000 0.213 336 A C 1.818 179.458 177.584 0.093 0.000 1.154 336 A CA 0.758 52.898 52.037 0.172 0.000 0.753 336 A CB -0.195 18.889 19.000 0.140 0.000 0.826 336 A HN 0.805 nan 8.150 nan 0.000 0.469 337 R N -1.130 119.419 120.500 0.081 0.000 2.306 337 R HA 0.109 4.467 4.340 0.030 0.000 0.183 337 R C 0.094 176.419 176.300 0.041 0.000 0.937 337 R CA 0.179 56.310 56.100 0.051 0.000 1.118 337 R CB -0.943 29.382 30.300 0.042 0.000 1.224 337 R HN 0.259 nan 8.270 nan 0.000 0.597 338 N N 1.845 120.567 118.700 0.036 0.000 2.359 338 N HA -0.094 4.665 4.740 0.030 0.000 0.261 338 N C 0.472 176.001 175.510 0.033 0.000 1.267 338 N CA 0.168 53.235 53.050 0.028 0.000 0.864 338 N CB 0.862 39.357 38.487 0.012 0.000 1.063 338 N HN 0.086 nan 8.380 nan 0.000 0.474 339 R N 1.362 121.886 120.500 0.040 0.000 2.300 339 R HA 0.204 4.562 4.340 0.030 0.000 0.199 339 R C 1.120 177.454 176.300 0.057 0.000 0.920 339 R CA 0.479 56.605 56.100 0.043 0.000 1.046 339 R CB -0.121 30.208 30.300 0.048 0.000 0.984 339 R HN 0.628 nan 8.270 nan 0.000 0.493 340 S N -0.418 115.321 115.700 0.065 0.000 2.461 340 S HA 0.151 4.639 4.470 0.030 0.000 0.228 340 S C 0.957 175.603 174.600 0.077 0.000 1.005 340 S CA 0.379 58.629 58.200 0.083 0.000 0.942 340 S CB -0.002 63.249 63.200 0.085 0.000 0.776 340 S HN 0.319 nan 8.310 nan 0.000 0.514 341 A N 2.510 125.364 122.820 0.056 0.000 2.491 341 A HA 0.391 4.729 4.320 0.030 0.000 0.261 341 A C 1.263 178.889 177.584 0.070 0.000 1.101 341 A CA -0.103 51.968 52.037 0.057 0.000 0.772 341 A CB 0.053 19.073 19.000 0.034 0.000 1.043 341 A HN 0.407 nan 8.150 nan 0.000 0.501 342 S N 2.088 117.856 115.700 0.114 0.000 2.607 342 S HA 0.150 4.638 4.470 0.030 0.000 0.224 342 S C 0.359 175.023 174.600 0.106 0.000 0.969 342 S CA 0.417 58.714 58.200 0.161 0.000 0.927 342 S CB -0.484 62.907 63.200 0.319 0.000 0.772 342 S HN 0.570 nan 8.310 nan 0.000 0.533 343 I N 1.748 122.366 120.570 0.080 0.000 2.493 343 I HA 0.402 4.590 4.170 0.030 0.000 0.279 343 I C -0.164 175.981 176.117 0.045 0.000 1.045 343 I CA -0.547 60.782 61.300 0.048 0.000 1.106 343 I CB 1.336 39.396 38.000 0.101 0.000 1.216 343 I HN -0.001 nan 8.210 nan 0.000 0.459 344 R N 5.680 126.168 120.500 -0.020 0.000 2.404 344 R HA 0.539 4.897 4.340 0.030 0.000 0.291 344 R C -0.729 175.599 176.300 0.047 0.000 1.025 344 R CA -0.709 55.396 56.100 0.009 0.000 0.991 344 R CB 1.777 32.050 30.300 -0.045 0.000 1.053 344 R HN 0.455 nan 8.270 nan 0.000 0.479 345 I N 5.843 126.480 120.570 0.111 0.000 2.330 345 I HA 0.283 4.471 4.170 0.030 0.000 0.286 345 I C -2.132 174.047 176.117 0.105 0.000 1.025 345 I CA -3.047 58.334 61.300 0.135 0.000 1.197 345 I CB 1.080 39.230 38.000 0.250 0.000 1.358 345 I HN 0.190 nan 8.210 nan 0.000 0.467 346 P HA 0.024 nan 4.420 nan 0.000 0.261 346 P C -0.084 177.243 177.300 0.045 0.000 1.203 346 P CA 0.028 63.175 63.100 0.079 0.000 0.767 346 P CB 0.419 32.175 31.700 0.094 0.000 0.785 347 V N 6.022 125.955 119.914 0.032 0.000 2.415 347 V HA 0.165 4.303 4.120 0.030 0.000 0.267 347 V C 0.574 176.667 176.094 -0.002 0.000 1.042 347 V CA 0.259 62.561 62.300 0.003 0.000 1.000 347 V CB 0.884 32.704 31.823 -0.005 0.000 1.015 347 V HN 0.313 nan 8.190 nan 0.000 0.478 348 V N 4.877 124.784 119.914 -0.012 0.000 2.925 348 V HA 0.772 4.911 4.120 0.030 0.000 0.311 348 V C 0.852 176.932 176.094 -0.022 0.000 1.104 348 V CA 0.200 62.490 62.300 -0.016 0.000 0.954 348 V CB 2.152 33.962 31.823 -0.021 0.000 1.022 348 V HN 0.805 nan 8.190 nan 0.000 0.427 349 A N 3.884 126.691 122.820 -0.021 0.000 1.836 349 A HA -0.047 4.291 4.320 0.030 0.000 0.215 349 A C 1.535 179.105 177.584 -0.022 0.000 1.214 349 A CA 1.943 53.967 52.037 -0.020 0.000 0.636 349 A CB -0.848 18.142 19.000 -0.017 0.000 0.847 349 A HN 1.310 nan 8.150 nan 0.000 0.451 350 S N 0.212 115.898 115.700 -0.023 0.000 2.533 350 S HA 0.286 4.774 4.470 0.030 0.000 0.282 350 S C -1.597 172.986 174.600 -0.029 0.000 1.304 350 S CA -0.949 57.236 58.200 -0.025 0.000 1.063 350 S CB 0.727 63.912 63.200 -0.024 0.000 0.881 350 S HN 0.157 nan 8.310 nan 0.000 0.493 351 P HA -0.011 nan 4.420 nan 0.000 0.222 351 P C 1.299 178.578 177.300 -0.034 0.000 1.147 351 P CA 0.587 63.673 63.100 -0.024 0.000 0.790 351 P CB 0.186 31.875 31.700 -0.018 0.000 0.780 352 K N -0.270 120.106 120.400 -0.039 0.000 2.211 352 K HA -0.027 4.311 4.320 0.030 0.000 0.204 352 K C 1.466 178.010 176.600 -0.093 0.000 1.047 352 K CA 1.229 57.484 56.287 -0.055 0.000 0.935 352 K CB -0.535 31.941 32.500 -0.041 0.000 0.728 352 K HN 0.075 nan 8.250 nan 0.000 0.452 353 A N 0.791 123.558 122.820 -0.088 0.000 2.500 353 A HA 0.128 4.466 4.320 0.030 0.000 0.267 353 A C 0.475 177.994 177.584 -0.110 0.000 1.290 353 A CA -0.333 51.628 52.037 -0.126 0.000 0.928 353 A CB -0.032 18.907 19.000 -0.101 0.000 1.066 353 A HN 0.051 nan 8.150 nan 0.000 0.516 354 R N 1.419 121.875 120.500 -0.074 0.000 2.438 354 R HA 0.478 4.836 4.340 0.030 0.000 0.287 354 R C 0.464 176.746 176.300 -0.030 0.000 1.077 354 R CA 0.181 56.264 56.100 -0.028 0.000 1.034 354 R CB 0.348 30.654 30.300 0.010 0.000 0.993 354 R HN 0.714 nan 8.270 nan 0.000 0.459 355 R N 3.397 123.905 120.500 0.014 0.000 2.921 355 R HA 0.372 4.731 4.340 0.030 0.000 0.268 355 R C -1.257 175.089 176.300 0.076 0.000 1.008 355 R CA -0.914 55.196 56.100 0.017 0.000 0.876 355 R CB 0.529 30.749 30.300 -0.133 0.000 1.395 355 R HN 0.559 nan 8.270 nan 0.000 0.443 356 I N -2.383 118.210 120.570 0.038 0.000 2.785 356 I HA 0.601 4.789 4.170 0.030 0.000 0.302 356 I C -0.932 175.142 176.117 -0.072 0.000 1.069 356 I CA -0.839 60.469 61.300 0.014 0.000 1.045 356 I CB 2.499 40.511 38.000 0.021 0.000 1.236 356 I HN 0.697 nan 8.210 nan 0.000 0.429 357 E N 4.107 124.229 120.200 -0.129 0.000 2.186 357 E HA 0.402 4.770 4.350 0.030 0.000 0.255 357 E C -1.602 174.844 176.600 -0.257 0.000 0.881 357 E CA -0.705 55.492 56.400 -0.338 0.000 0.752 357 E CB 2.052 31.428 29.700 -0.539 0.000 1.176 357 E HN 0.619 nan 8.360 nan 0.000 0.421 358 V N 6.130 125.897 119.914 -0.245 0.000 2.372 358 V HA 0.177 4.315 4.120 0.030 0.000 0.261 358 V C 1.242 177.145 176.094 -0.317 0.000 1.055 358 V CA 0.006 62.148 62.300 -0.262 0.000 0.930 358 V CB 0.736 32.373 31.823 -0.311 0.000 1.031 358 V HN 0.691 nan 8.190 nan 0.000 0.479 359 R N 3.362 123.710 120.500 -0.253 0.000 2.297 359 R HA 0.052 4.410 4.340 0.030 0.000 0.197 359 R C 1.681 178.019 176.300 0.062 0.000 0.943 359 R CA 0.709 56.697 56.100 -0.186 0.000 1.038 359 R CB -0.005 30.098 30.300 -0.329 0.000 0.957 359 R HN 0.880 nan 8.270 nan 0.000 0.484 360 F N 0.011 120.019 119.950 0.097 0.000 2.512 360 F HA 0.326 4.873 4.527 0.033 0.000 0.296 360 F C -1.562 174.308 175.800 0.116 0.000 1.110 360 F CA -1.322 56.743 58.000 0.108 0.000 1.446 360 F CB -1.438 37.617 39.000 0.093 0.000 1.092 360 F HN -0.271 nan 8.300 nan 0.000 0.554 361 P HA 0.061 nan 4.420 nan 0.000 0.268 361 P C -0.918 176.469 177.300 0.145 0.000 1.208 361 P CA 0.313 63.496 63.100 0.138 0.000 0.777 361 P CB 0.715 32.449 31.700 0.057 0.000 0.875 362 D N 0.974 121.454 120.400 0.133 0.000 2.493 362 D HA 0.378 5.036 4.640 0.030 0.000 0.239 362 D C -2.399 173.964 176.300 0.106 0.000 1.049 362 D CA -2.081 51.986 54.000 0.112 0.000 1.008 362 D CB 0.127 40.986 40.800 0.097 0.000 1.398 362 D HN 0.007 nan 8.370 nan 0.000 0.513 363 P HA 0.012 nan 4.420 nan 0.000 0.228 363 P C 0.862 178.201 177.300 0.065 0.000 1.151 363 P CA 1.118 64.280 63.100 0.104 0.000 0.770 363 P CB 0.054 31.932 31.700 0.295 0.000 0.786 364 A N -0.419 122.462 122.820 0.103 0.000 2.167 364 A HA 0.280 4.619 4.320 0.030 0.000 0.214 364 A C 1.306 178.930 177.584 0.068 0.000 1.151 364 A CA 0.401 52.493 52.037 0.092 0.000 0.735 364 A CB -1.034 18.027 19.000 0.102 0.000 0.802 364 A HN 0.237 nan 8.150 nan 0.000 0.467 365 A N 0.838 123.694 122.820 0.059 0.000 2.462 365 A HA 0.327 4.665 4.320 0.030 0.000 0.243 365 A C 0.423 177.997 177.584 -0.017 0.000 1.076 365 A CA -0.379 51.694 52.037 0.059 0.000 0.773 365 A CB -0.118 18.924 19.000 0.070 0.000 1.010 365 A HN 0.379 nan 8.150 nan 0.000 0.493 366 N N 3.686 122.401 118.700 0.026 0.000 2.416 366 N HA 0.070 4.828 4.740 0.030 0.000 0.265 366 N C -1.295 174.083 175.510 -0.220 0.000 1.195 366 N CA -1.840 51.200 53.050 -0.017 0.000 0.943 366 N CB 0.952 39.515 38.487 0.126 0.000 1.115 366 N HN 0.345 nan 8.380 nan 0.000 0.481 367 P HA -0.202 nan 4.420 nan 0.000 0.216 367 P C 0.774 177.377 177.300 -1.162 0.000 1.153 367 P CA 1.608 64.040 63.100 -1.114 0.000 0.858 367 P CB 0.035 31.053 31.700 -1.137 0.000 0.789 368 Y N 0.213 120.242 120.300 -0.452 0.000 2.089 368 Y HA -0.139 4.426 4.550 0.026 0.000 0.282 368 Y C 2.900 178.717 175.900 -0.138 0.000 1.139 368 Y CA 0.929 58.874 58.100 -0.257 0.000 1.123 368 Y CB -1.434 36.951 38.460 -0.125 0.000 0.980 368 Y HN -0.240 nan 8.280 nan 0.000 0.493 369 L N -1.090 120.198 121.223 0.109 0.000 2.083 369 L HA -0.255 4.104 4.340 0.030 0.000 0.209 369 L C 2.696 179.654 176.870 0.145 0.000 1.083 369 L CA 1.214 56.146 54.840 0.153 0.000 0.752 369 L CB -0.879 41.239 42.059 0.099 0.000 0.899 369 L HN 0.480 nan 8.230 nan 0.000 0.433 370 C N 0.262 119.593 119.300 0.051 0.000 2.462 370 C HA -0.169 4.310 4.460 0.030 0.000 0.278 370 C C 2.781 177.958 174.990 0.312 0.000 1.253 370 C CA 0.480 59.585 59.018 0.146 0.000 1.713 370 C CB -0.916 26.881 27.740 0.095 0.000 2.049 370 C HN 0.438 nan 8.230 nan 0.000 0.477 371 F N 1.378 121.305 119.950 -0.038 0.000 2.102 371 F HA -0.115 4.429 4.527 0.029 0.000 0.298 371 F C 2.801 178.595 175.800 -0.010 0.000 1.105 371 F CA 0.941 58.793 58.000 -0.246 0.000 1.239 371 F CB -0.733 37.781 39.000 -0.811 0.000 0.991 371 F HN 0.344 nan 8.300 nan 0.000 0.474 372 A N 0.512 123.482 122.820 0.251 0.000 1.883 372 A HA -0.205 4.134 4.320 0.030 0.000 0.217 372 A C 2.348 180.128 177.584 0.325 0.000 1.186 372 A CA 1.928 54.130 52.037 0.276 0.000 0.624 372 A CB -1.215 17.934 19.000 0.248 0.000 0.822 372 A HN 0.360 nan 8.150 nan 0.000 0.444 373 A N -0.900 122.098 122.820 0.297 0.000 1.933 373 A HA -0.030 4.309 4.320 0.030 0.000 0.218 373 A C 2.046 179.828 177.584 0.331 0.000 1.175 373 A CA 1.712 53.871 52.037 0.203 0.000 0.628 373 A CB -0.504 18.562 19.000 0.110 0.000 0.814 373 A HN 0.402 nan 8.150 nan 0.000 0.444 374 L N -0.431 121.017 121.223 0.375 0.000 2.017 374 L HA -0.127 4.231 4.340 0.030 0.000 0.208 374 L C 2.466 179.544 176.870 0.348 0.000 1.073 374 L CA 1.505 56.579 54.840 0.389 0.000 0.745 374 L CB -1.156 41.199 42.059 0.494 0.000 0.894 374 L HN 0.460 nan 8.230 nan 0.000 0.432 375 L N -1.327 120.164 121.223 0.446 0.000 1.970 375 L HA -0.279 4.080 4.340 0.030 0.000 0.212 375 L C 2.560 179.569 176.870 0.232 0.000 1.071 375 L CA 1.512 56.593 54.840 0.402 0.000 0.751 375 L CB -0.202 42.127 42.059 0.451 0.000 0.889 375 L HN 0.263 nan 8.230 nan 0.000 0.432 376 M N -0.571 119.184 119.600 0.259 0.000 2.195 376 M HA -0.220 4.278 4.480 0.030 0.000 0.260 376 M C 2.351 178.846 176.300 0.325 0.000 1.066 376 M CA 1.916 57.355 55.300 0.232 0.000 1.089 376 M CB -1.556 31.105 32.600 0.102 0.000 1.377 376 M HN 0.395 nan 8.290 nan 0.000 0.411 377 A N 0.044 123.065 122.820 0.335 0.000 1.897 377 A HA 0.094 4.432 4.320 0.030 0.000 0.215 377 A C 2.475 180.018 177.584 -0.068 0.000 1.181 377 A CA 1.702 53.816 52.037 0.127 0.000 0.620 377 A CB -1.311 17.728 19.000 0.065 0.000 0.821 377 A HN 0.492 nan 8.150 nan 0.000 0.443 378 G N -0.097 108.485 108.800 -0.363 0.000 2.418 378 G HA2 -0.144 3.834 3.960 0.030 0.000 0.217 378 G HA3 -0.144 3.834 3.960 0.030 0.000 0.217 378 G C 1.526 176.183 174.900 -0.406 0.000 1.158 378 G CA 0.997 45.497 45.100 -1.000 0.000 0.771 378 G HN 0.414 nan 8.290 nan 0.000 0.545 379 L N 0.259 121.423 121.223 -0.098 0.000 2.093 379 L HA -0.034 4.324 4.340 0.030 0.000 0.208 379 L C 2.431 179.377 176.870 0.127 0.000 1.085 379 L CA 1.475 56.389 54.840 0.124 0.000 0.755 379 L CB -0.343 41.881 42.059 0.276 0.000 0.904 379 L HN 0.236 nan 8.230 nan 0.000 0.435 380 D N -0.097 120.377 120.400 0.124 0.000 2.269 380 D HA -0.107 4.552 4.640 0.030 0.000 0.208 380 D C 2.081 178.417 176.300 0.061 0.000 0.963 380 D CA 1.012 55.093 54.000 0.135 0.000 0.864 380 D CB 0.193 41.115 40.800 0.203 0.000 0.936 380 D HN 0.210 nan 8.370 nan 0.000 0.505 381 G N -0.066 108.740 108.800 0.010 0.000 2.408 381 G HA2 -0.093 3.885 3.960 0.030 0.000 0.215 381 G HA3 -0.093 3.885 3.960 0.030 0.000 0.215 381 G C 1.620 176.520 174.900 -0.000 0.000 1.156 381 G CA 0.206 45.290 45.100 -0.026 0.000 0.793 381 G HN 0.288 nan 8.290 nan 0.000 0.535 382 I N 0.175 120.790 120.570 0.075 0.000 2.162 382 I HA -0.066 4.123 4.170 0.030 0.000 0.238 382 I C 2.743 178.886 176.117 0.042 0.000 1.076 382 I CA 0.881 62.264 61.300 0.138 0.000 1.353 382 I CB -0.118 38.000 38.000 0.196 0.000 1.063 382 I HN 0.022 nan 8.210 nan 0.000 0.408 383 K N 0.745 121.178 120.400 0.056 0.000 2.127 383 K HA -0.181 4.157 4.320 0.030 0.000 0.208 383 K C 0.925 177.514 176.600 -0.020 0.000 1.047 383 K CA 1.468 57.778 56.287 0.038 0.000 0.927 383 K CB -0.328 32.218 32.500 0.078 0.000 0.716 383 K HN 0.501 nan 8.250 nan 0.000 0.450 384 N N 0.753 119.417 118.700 -0.059 0.000 2.273 384 N HA 0.036 4.795 4.740 0.030 0.000 0.231 384 N C -0.909 174.442 175.510 -0.265 0.000 1.134 384 N CA -0.098 52.885 53.050 -0.112 0.000 0.856 384 N CB 0.668 39.120 38.487 -0.059 0.000 1.068 384 N HN 0.006 nan 8.380 nan 0.000 0.510 385 K N 1.198 121.307 120.400 -0.486 0.000 3.213 385 K HA -0.188 4.150 4.320 0.030 0.000 0.266 385 K C -0.269 175.800 176.600 -0.885 0.000 0.911 385 K CA 0.732 56.273 56.287 -1.245 0.000 0.684 385 K CB -1.737 30.261 32.500 -0.838 0.000 1.402 385 K HN 0.487 nan 8.250 nan 0.000 0.465 386 I N 1.915 122.212 120.570 -0.456 0.000 2.483 386 I HA -0.013 4.175 4.170 0.030 0.000 0.291 386 I C 1.380 177.520 176.117 0.039 0.000 1.112 386 I CA -0.090 61.118 61.300 -0.153 0.000 1.350 386 I CB 0.020 37.952 38.000 -0.113 0.000 1.419 386 I HN 0.137 nan 8.210 nan 0.000 0.523 387 H N 9.721 128.817 119.070 0.043 0.000 2.848 387 H HA 0.109 4.683 4.556 0.031 0.000 0.317 387 H C -1.445 173.930 175.328 0.078 0.000 1.046 387 H CA -1.232 54.913 56.048 0.161 0.000 1.470 387 H CB 1.510 31.355 29.762 0.140 0.000 1.483 387 H HN 0.447 nan 8.280 nan 0.000 0.548 388 P HA 0.046 nan 4.420 nan 0.000 0.247 388 P C 0.752 178.106 177.300 0.090 0.000 1.225 388 P CA 0.839 63.857 63.100 -0.137 0.000 0.768 388 P CB 0.281 31.740 31.700 -0.401 0.000 1.020 389 G N 0.720 109.624 108.800 0.173 0.000 2.598 389 G HA2 -0.247 3.732 3.960 0.030 0.000 0.244 389 G HA3 -0.247 3.732 3.960 0.030 0.000 0.244 389 G C -0.765 174.293 174.900 0.262 0.000 1.302 389 G CA -0.229 45.043 45.100 0.287 0.000 0.903 389 G HN 0.396 nan 8.290 nan 0.000 0.575 390 E N 1.220 121.478 120.200 0.096 0.000 2.248 390 E HA 0.662 5.030 4.350 0.030 0.000 0.272 390 E C -1.972 174.383 176.600 -0.409 0.000 1.008 390 E CA -1.490 54.874 56.400 -0.060 0.000 0.856 390 E CB 0.947 30.621 29.700 -0.042 0.000 1.120 390 E HN 0.378 nan 8.360 nan 0.000 0.397 391 P HA 0.098 nan 4.420 nan 0.000 0.272 391 P C -0.618 176.365 177.300 -0.528 0.000 1.223 391 P CA -0.138 62.265 63.100 -1.161 0.000 0.784 391 P CB 0.412 31.389 31.700 -1.205 0.000 0.923 392 M N 2.093 121.439 119.600 -0.422 0.000 3.371 392 M HA 0.155 4.653 4.480 0.030 0.000 0.212 392 M C -0.329 175.896 176.300 -0.125 0.000 1.200 392 M CA 0.145 55.323 55.300 -0.203 0.000 1.211 392 M CB -1.009 31.507 32.600 -0.140 0.000 1.210 392 M HN 0.080 nan 8.290 nan 0.000 0.601 393 D N -0.082 120.257 120.400 -0.102 0.000 2.349 393 D HA -0.030 4.628 4.640 0.030 0.000 0.224 393 D C 1.266 177.553 176.300 -0.022 0.000 1.029 393 D CA 0.464 54.445 54.000 -0.032 0.000 0.879 393 D CB 0.461 41.271 40.800 0.016 0.000 0.906 393 D HN 0.251 nan 8.370 nan 0.000 0.528 394 K N 0.311 120.689 120.400 -0.037 0.000 2.005 394 K HA 0.145 4.483 4.320 0.030 0.000 0.214 394 K C 0.637 177.226 176.600 -0.017 0.000 1.030 394 K CA 0.588 56.859 56.287 -0.027 0.000 0.955 394 K CB -0.172 32.306 32.500 -0.038 0.000 0.767 394 K HN 0.061 nan 8.250 nan 0.000 0.446 395 N N -0.444 118.244 118.700 -0.020 0.000 3.134 395 N HA 0.073 4.832 4.740 0.030 0.000 0.235 395 N C -1.283 174.223 175.510 -0.006 0.000 1.092 395 N CA -0.424 52.621 53.050 -0.007 0.000 1.038 395 N CB 0.877 39.358 38.487 -0.010 0.000 1.684 395 N HN -0.103 nan 8.380 nan 0.000 0.551 396 L N 1.033 122.268 121.223 0.020 0.000 2.484 396 L HA -0.051 4.307 4.340 0.030 0.000 0.297 396 L C 1.482 178.390 176.870 0.064 0.000 1.292 396 L CA 0.379 55.252 54.840 0.055 0.000 0.827 396 L CB -0.372 41.734 42.059 0.078 0.000 1.077 396 L HN 0.649 nan 8.230 nan 0.000 0.560 397 Y N 0.042 120.331 120.300 -0.019 0.000 2.556 397 Y HA -0.187 4.381 4.550 0.030 0.000 0.290 397 Y C 1.894 177.754 175.900 -0.066 0.000 1.149 397 Y CA 1.396 59.480 58.100 -0.027 0.000 1.329 397 Y CB -0.558 37.900 38.460 -0.003 0.000 0.975 397 Y HN 0.714 nan 8.280 nan 0.000 0.561 398 D N -0.118 120.316 120.400 0.056 0.000 2.350 398 D HA -0.095 4.563 4.640 0.030 0.000 0.216 398 D C 0.685 176.947 176.300 -0.063 0.000 0.968 398 D CA 0.689 54.621 54.000 -0.113 0.000 0.894 398 D CB -0.068 40.487 40.800 -0.410 0.000 0.909 398 D HN 0.335 nan 8.370 nan 0.000 0.520 399 L N 2.668 123.878 121.223 -0.021 0.000 2.583 399 L HA 0.167 4.525 4.340 0.030 0.000 0.239 399 L C -2.044 174.809 176.870 -0.028 0.000 1.347 399 L CA -1.470 53.350 54.840 -0.034 0.000 1.246 399 L CB -0.557 41.475 42.059 -0.044 0.000 1.496 399 L HN -0.270 nan 8.230 nan 0.000 0.413 400 P HA -0.091 nan 4.420 nan 0.000 0.273 400 P C -2.302 174.980 177.300 -0.030 0.000 1.237 400 P CA -0.788 62.377 63.100 0.108 0.000 0.813 400 P CB -0.726 31.037 31.700 0.104 0.000 0.930 401 P HA -0.187 nan 4.420 nan 0.000 0.200 401 P C 0.219 177.468 177.300 -0.084 0.000 0.924 401 P CA 1.235 64.291 63.100 -0.072 0.000 1.021 401 P CB -0.768 30.953 31.700 0.035 0.000 1.047 402 E N 2.270 122.386 120.200 -0.139 0.000 2.431 402 E HA -0.037 4.331 4.350 0.030 0.000 0.200 402 E C 1.033 177.582 176.600 -0.085 0.000 0.995 402 E CA 0.248 56.589 56.400 -0.099 0.000 0.915 402 E CB 0.435 30.070 29.700 -0.109 0.000 0.930 402 E HN 0.556 nan 8.360 nan 0.000 0.496 403 E N -0.793 119.345 120.200 -0.104 0.000 3.042 403 E HA 0.185 4.553 4.350 0.030 0.000 0.144 403 E C 0.327 176.876 176.600 -0.084 0.000 0.893 403 E CA 0.604 56.957 56.400 -0.078 0.000 1.422 403 E CB 0.212 29.867 29.700 -0.075 0.000 0.997 403 E HN 0.089 nan 8.360 nan 0.000 0.420 404 A N 1.416 124.178 122.820 -0.097 0.000 3.601 404 A HA -0.255 4.084 4.320 0.030 0.000 0.266 404 A C 0.630 178.067 177.584 -0.245 0.000 1.077 404 A CA 1.401 53.396 52.037 -0.069 0.000 1.228 404 A CB -1.633 17.370 19.000 0.005 0.000 1.099 404 A HN 0.254 nan 8.150 nan 0.000 0.916 405 K N -0.704 119.485 120.400 -0.352 0.000 3.653 405 K HA -0.156 4.182 4.320 0.030 0.000 0.275 405 K C -0.413 176.009 176.600 -0.297 0.000 0.962 405 K CA 1.174 57.150 56.287 -0.519 0.000 0.773 405 K CB -1.395 30.464 32.500 -1.067 0.000 1.463 405 K HN 0.773 nan 8.250 nan 0.000 0.450 406 E N 1.086 121.221 120.200 -0.108 0.000 2.346 406 E HA 0.112 4.480 4.350 0.030 0.000 0.317 406 E C 0.707 177.306 176.600 -0.002 0.000 1.404 406 E CA -0.105 56.293 56.400 -0.004 0.000 1.534 406 E CB -0.038 29.664 29.700 0.003 0.000 1.309 406 E HN 0.234 nan 8.360 nan 0.000 0.499 407 I N 2.040 122.617 120.570 0.012 0.000 2.396 407 I HA 0.215 4.403 4.170 0.030 0.000 0.292 407 I C -1.876 174.272 176.117 0.053 0.000 0.999 407 I CA -2.657 58.656 61.300 0.021 0.000 1.310 407 I CB 0.456 38.467 38.000 0.018 0.000 1.404 407 I HN -0.124 nan 8.210 nan 0.000 0.496 408 P HA 0.125 nan 4.420 nan 0.000 0.265 408 P C -0.613 176.706 177.300 0.032 0.000 1.193 408 P CA 0.167 63.282 63.100 0.024 0.000 0.765 408 P CB 0.587 32.290 31.700 0.004 0.000 0.823 409 Q N 0.378 120.191 119.800 0.021 0.000 2.496 409 Q HA 0.499 4.857 4.340 0.030 0.000 0.286 409 Q C -0.337 175.641 176.000 -0.036 0.000 1.103 409 Q CA -1.325 54.485 55.803 0.012 0.000 0.813 409 Q CB 1.885 30.642 28.738 0.033 0.000 1.444 409 Q HN 0.299 nan 8.270 nan 0.000 0.443 410 V N -1.016 118.857 119.914 -0.067 0.000 3.319 410 V HA 0.542 4.681 4.120 0.030 0.000 0.303 410 V C 0.262 176.332 176.094 -0.039 0.000 1.094 410 V CA -0.691 61.527 62.300 -0.137 0.000 1.106 410 V CB 0.147 31.840 31.823 -0.217 0.000 1.099 410 V HN 0.851 nan 8.190 nan 0.000 0.476 411 A N 1.903 124.712 122.820 -0.018 0.000 2.531 411 A HA 0.475 4.814 4.320 0.030 0.000 0.236 411 A C 1.380 178.962 177.584 -0.003 0.000 1.062 411 A CA 0.339 52.365 52.037 -0.017 0.000 0.760 411 A CB -0.166 18.820 19.000 -0.025 0.000 0.995 411 A HN 1.791 nan 8.150 nan 0.000 0.501 412 G N 0.286 109.031 108.800 -0.092 0.000 3.088 412 G HA2 0.403 4.382 3.960 0.030 0.000 0.217 412 G HA3 0.403 4.382 3.960 0.030 0.000 0.217 412 G C 0.402 175.170 174.900 -0.220 0.000 1.159 412 G CA 0.883 45.946 45.100 -0.062 0.000 0.760 412 G HN 1.638 nan 8.290 nan 0.000 0.550 413 S N -1.661 113.679 115.700 -0.600 0.000 2.587 413 S HA 0.358 4.846 4.470 0.030 0.000 0.269 413 S C 0.267 174.193 174.600 -1.123 0.000 1.154 413 S CA -0.591 57.129 58.200 -0.800 0.000 0.824 413 S CB 1.134 64.150 63.200 -0.307 0.000 1.118 413 S HN 0.082 nan 8.310 nan 0.000 0.462 414 L N 1.534 122.300 121.223 -0.763 0.000 2.056 414 L HA 0.184 4.542 4.340 0.030 0.000 0.207 414 L C 2.515 179.304 176.870 -0.136 0.000 1.078 414 L CA 2.445 57.125 54.840 -0.266 0.000 0.749 414 L CB -0.994 41.113 42.059 0.080 0.000 0.901 414 L HN 1.026 nan 8.230 nan 0.000 0.433 415 E N -0.534 119.594 120.200 -0.121 0.000 2.130 415 E HA -0.336 4.032 4.350 0.030 0.000 0.196 415 E C 2.074 178.635 176.600 -0.065 0.000 0.998 415 E CA 1.744 58.105 56.400 -0.065 0.000 0.806 415 E CB -0.126 29.539 29.700 -0.060 0.000 0.738 415 E HN 0.725 nan 8.360 nan 0.000 0.459 416 E N -0.404 119.726 120.200 -0.117 0.000 2.107 416 E HA -0.144 4.225 4.350 0.030 0.000 0.191 416 E C 1.916 178.483 176.600 -0.054 0.000 0.982 416 E CA 0.852 57.198 56.400 -0.090 0.000 0.809 416 E CB -0.117 29.509 29.700 -0.123 0.000 0.756 416 E HN 0.311 nan 8.360 nan 0.000 0.459 417 A N 1.212 123.993 122.820 -0.066 0.000 1.898 417 A HA -0.100 4.239 4.320 0.030 0.000 0.216 417 A C 2.200 179.828 177.584 0.073 0.000 1.181 417 A CA 0.921 52.979 52.037 0.035 0.000 0.620 417 A CB -0.584 18.492 19.000 0.128 0.000 0.819 417 A HN 0.307 nan 8.150 nan 0.000 0.442 418 L N -0.808 120.453 121.223 0.064 0.000 2.046 418 L HA -0.218 4.140 4.340 0.030 0.000 0.208 418 L C 2.452 179.357 176.870 0.059 0.000 1.077 418 L CA 1.759 56.651 54.840 0.086 0.000 0.747 418 L CB -0.717 41.383 42.059 0.068 0.000 0.896 418 L HN 0.501 nan 8.230 nan 0.000 0.432 419 N N -0.128 118.590 118.700 0.031 0.000 2.043 419 N HA -0.204 4.555 4.740 0.030 0.000 0.193 419 N C 1.907 177.438 175.510 0.034 0.000 1.037 419 N CA 1.606 54.670 53.050 0.024 0.000 0.851 419 N CB -0.123 38.367 38.487 0.006 0.000 1.027 419 N HN 0.311 nan 8.380 nan 0.000 0.422 420 A N 0.580 123.422 122.820 0.037 0.000 1.892 420 A HA -0.184 4.154 4.320 0.030 0.000 0.218 420 A C 2.128 179.757 177.584 0.075 0.000 1.188 420 A CA 1.454 53.523 52.037 0.053 0.000 0.631 420 A CB -1.018 18.013 19.000 0.052 0.000 0.822 420 A HN 0.400 nan 8.150 nan 0.000 0.447 421 L N 0.175 121.443 121.223 0.075 0.000 2.083 421 L HA -0.172 4.187 4.340 0.030 0.000 0.209 421 L C 1.980 178.867 176.870 0.028 0.000 1.083 421 L CA 2.812 57.686 54.840 0.056 0.000 0.752 421 L CB -0.638 41.452 42.059 0.053 0.000 0.899 421 L HN 0.494 nan 8.230 nan 0.000 0.433 422 D N -0.557 119.867 120.400 0.039 0.000 2.087 422 D HA -0.219 4.439 4.640 0.030 0.000 0.192 422 D C 2.079 178.394 176.300 0.025 0.000 0.993 422 D CA 2.254 56.272 54.000 0.029 0.000 0.828 422 D CB -0.197 40.623 40.800 0.033 0.000 0.968 422 D HN 0.439 nan 8.370 nan 0.000 0.448 423 L N -0.245 121.000 121.223 0.036 0.000 2.007 423 L HA -0.069 4.290 4.340 0.030 0.000 0.205 423 L C 1.666 178.572 176.870 0.060 0.000 1.073 423 L CA 1.163 56.027 54.840 0.040 0.000 0.744 423 L CB -0.600 41.482 42.059 0.039 0.000 0.898 423 L HN 0.006 nan 8.230 nan 0.000 0.435 424 D N 0.407 120.863 120.400 0.093 0.000 2.494 424 D HA -0.058 4.600 4.640 0.030 0.000 0.249 424 D C 1.786 178.200 176.300 0.189 0.000 1.223 424 D CA 0.017 54.117 54.000 0.166 0.000 0.865 424 D CB 0.113 41.042 40.800 0.215 0.000 0.974 424 D HN 0.259 nan 8.370 nan 0.000 0.491 425 R N -0.505 120.021 120.500 0.044 0.000 2.236 425 R HA 0.010 4.369 4.340 0.030 0.000 0.208 425 R C 1.177 177.371 176.300 -0.177 0.000 1.036 425 R CA 0.345 56.377 56.100 -0.114 0.000 1.001 425 R CB -0.084 30.150 30.300 -0.110 0.000 0.896 425 R HN -0.025 nan 8.270 nan 0.000 0.464 426 E N 1.791 121.972 120.200 -0.031 0.000 2.097 426 E HA -0.217 4.151 4.350 0.030 0.000 0.196 426 E C 1.789 178.344 176.600 -0.076 0.000 1.000 426 E CA 1.712 58.093 56.400 -0.033 0.000 0.804 426 E CB -0.464 29.258 29.700 0.036 0.000 0.740 426 E HN 0.663 nan 8.360 nan 0.000 0.454 427 F N -0.284 119.530 119.950 -0.226 0.000 2.333 427 F HA -0.122 4.423 4.527 0.029 0.000 0.300 427 F C 1.757 177.412 175.800 -0.241 0.000 1.083 427 F CA 0.562 58.401 58.000 -0.269 0.000 1.395 427 F CB -0.213 38.458 39.000 -0.548 0.000 1.056 427 F HN -0.070 nan 8.300 nan 0.000 0.529 428 L N 1.097 121.707 121.223 -1.021 0.000 2.202 428 L HA 0.057 4.415 4.340 0.030 0.000 0.205 428 L C 2.155 178.844 176.870 -0.302 0.000 1.083 428 L CA 1.127 55.451 54.840 -0.860 0.000 0.790 428 L CB -1.116 40.174 42.059 -1.282 0.000 0.942 428 L HN 0.177 nan 8.230 nan 0.000 0.452 429 K N 0.094 120.345 120.400 -0.250 0.000 2.439 429 K HA 0.116 4.455 4.320 0.030 0.000 0.197 429 K C 0.892 177.416 176.600 -0.127 0.000 1.041 429 K CA 0.338 56.556 56.287 -0.115 0.000 0.970 429 K CB -0.066 32.382 32.500 -0.087 0.000 0.773 429 K HN 0.224 nan 8.250 nan 0.000 0.479 430 A N 1.081 123.791 122.820 -0.185 0.000 2.565 430 A HA 0.290 4.628 4.320 0.030 0.000 0.237 430 A C 1.301 178.649 177.584 -0.393 0.000 1.053 430 A CA 0.842 52.748 52.037 -0.217 0.000 0.755 430 A CB -0.469 18.389 19.000 -0.237 0.000 0.980 430 A HN 0.535 nan 8.150 nan 0.000 0.506 431 G N 1.002 109.713 108.800 -0.150 0.000 2.180 431 G HA2 0.108 4.087 3.960 0.030 0.000 0.263 431 G HA3 0.108 4.087 3.960 0.030 0.000 0.263 431 G C 1.689 176.566 174.900 -0.039 0.000 0.989 431 G CA 1.111 46.210 45.100 -0.002 0.000 0.692 431 G HN 2.837 nan 8.290 nan 0.000 0.526 432 G N -2.273 106.486 108.800 -0.068 0.000 2.203 432 G HA2 -0.173 3.806 3.960 0.030 0.000 0.263 432 G HA3 -0.173 3.806 3.960 0.030 0.000 0.263 432 G C 1.347 176.192 174.900 -0.093 0.000 1.012 432 G CA 1.185 46.250 45.100 -0.058 0.000 0.749 432 G HN 1.457 nan 8.290 nan 0.000 0.512 433 V N -1.006 118.829 119.914 -0.131 0.000 2.223 433 V HA 0.116 4.255 4.120 0.030 0.000 0.244 433 V C 1.452 177.394 176.094 -0.253 0.000 1.045 433 V CA 1.789 63.982 62.300 -0.178 0.000 1.000 433 V CB -0.385 31.348 31.823 -0.150 0.000 0.635 433 V HN 0.319 nan 8.190 nan 0.000 0.445 434 F N 0.552 120.380 119.950 -0.203 0.000 2.420 434 F HA 0.451 4.997 4.527 0.030 0.000 0.342 434 F C 0.708 176.409 175.800 -0.165 0.000 1.113 434 F CA -0.538 57.346 58.000 -0.194 0.000 1.059 434 F CB 1.354 40.210 39.000 -0.240 0.000 1.128 434 F HN 0.075 nan 8.300 nan 0.000 0.475 435 T N -1.174 113.386 114.554 0.010 0.000 2.927 435 T HA 0.217 4.585 4.350 0.030 0.000 0.281 435 T C 0.831 175.537 174.700 0.009 0.000 0.998 435 T CA -0.849 61.241 62.100 -0.017 0.000 1.019 435 T CB 1.348 70.179 68.868 -0.062 0.000 1.061 435 T HN 0.486 nan 8.240 nan 0.000 0.518 436 D N 0.974 121.371 120.400 -0.004 0.000 2.104 436 D HA -0.105 4.553 4.640 0.030 0.000 0.194 436 D C 1.909 178.218 176.300 0.015 0.000 0.994 436 D CA 1.593 55.594 54.000 0.003 0.000 0.830 436 D CB -0.076 40.724 40.800 -0.001 0.000 0.959 436 D HN 0.752 nan 8.370 nan 0.000 0.452 437 E N 1.263 121.466 120.200 0.005 0.000 2.085 437 E HA -0.118 4.250 4.350 0.030 0.000 0.194 437 E C 2.050 178.662 176.600 0.020 0.000 0.994 437 E CA 1.157 57.565 56.400 0.012 0.000 0.801 437 E CB -0.413 29.287 29.700 -0.000 0.000 0.743 437 E HN 0.247 nan 8.360 nan 0.000 0.453 438 A N 0.935 123.750 122.820 -0.009 0.000 1.883 438 A HA -0.186 4.152 4.320 0.030 0.000 0.217 438 A C 2.305 179.955 177.584 0.111 0.000 1.186 438 A CA 1.468 53.506 52.037 0.002 0.000 0.624 438 A CB -0.719 18.243 19.000 -0.063 0.000 0.822 438 A HN 0.210 nan 8.150 nan 0.000 0.444 439 I N -0.246 120.389 120.570 0.110 0.000 2.202 439 I HA -0.211 3.978 4.170 0.030 0.000 0.242 439 I C 1.790 177.990 176.117 0.137 0.000 1.091 439 I CA 1.464 62.830 61.300 0.110 0.000 1.368 439 I CB -0.520 37.491 38.000 0.019 0.000 1.058 439 I HN 0.273 nan 8.210 nan 0.000 0.410 440 D N 1.197 121.653 120.400 0.094 0.000 2.144 440 D HA -0.127 4.532 4.640 0.030 0.000 0.199 440 D C 2.244 178.609 176.300 0.109 0.000 0.984 440 D CA 1.463 55.515 54.000 0.088 0.000 0.834 440 D CB -0.107 40.727 40.800 0.056 0.000 0.955 440 D HN 0.336 nan 8.370 nan 0.000 0.465 441 A N 0.339 123.234 122.820 0.124 0.000 1.877 441 A HA -0.221 4.117 4.320 0.030 0.000 0.216 441 A C 2.198 179.881 177.584 0.165 0.000 1.186 441 A CA 1.251 53.370 52.037 0.136 0.000 0.620 441 A CB -1.069 18.021 19.000 0.151 0.000 0.822 441 A HN 0.322 nan 8.150 nan 0.000 0.443 442 Y N 0.389 120.742 120.300 0.088 0.000 2.114 442 Y HA -0.195 4.374 4.550 0.032 0.000 0.284 442 Y C 2.070 178.014 175.900 0.073 0.000 1.143 442 Y CA 1.924 60.081 58.100 0.094 0.000 1.135 442 Y CB -0.261 38.265 38.460 0.110 0.000 0.980 442 Y HN 0.255 nan 8.280 nan 0.000 0.499 443 I N 0.117 120.825 120.570 0.229 0.000 2.264 443 I HA -0.387 3.802 4.170 0.030 0.000 0.248 443 I C 2.583 178.709 176.117 0.016 0.000 1.111 443 I CA 1.305 62.675 61.300 0.118 0.000 1.382 443 I CB -0.635 37.443 38.000 0.130 0.000 1.060 443 I HN 0.403 nan 8.210 nan 0.000 0.418 444 A N 0.625 123.460 122.820 0.025 0.000 1.897 444 A HA -0.105 4.233 4.320 0.030 0.000 0.215 444 A C 2.281 179.848 177.584 -0.027 0.000 1.181 444 A CA 1.057 53.099 52.037 0.008 0.000 0.620 444 A CB -0.644 18.374 19.000 0.030 0.000 0.821 444 A HN 0.341 nan 8.150 nan 0.000 0.443 445 L N -0.834 120.353 121.223 -0.059 0.000 1.994 445 L HA -0.193 4.166 4.340 0.030 0.000 0.208 445 L C 2.802 179.600 176.870 -0.121 0.000 1.071 445 L CA 1.211 55.998 54.840 -0.089 0.000 0.745 445 L CB -0.452 41.533 42.059 -0.124 0.000 0.892 445 L HN 0.269 nan 8.230 nan 0.000 0.431 446 R N -0.165 120.212 120.500 -0.205 0.000 2.148 446 R HA -0.123 4.235 4.340 0.030 0.000 0.227 446 R C 2.213 178.473 176.300 -0.066 0.000 1.103 446 R CA 0.957 56.959 56.100 -0.163 0.000 0.983 446 R CB -0.682 29.474 30.300 -0.239 0.000 0.874 446 R HN 0.306 nan 8.270 nan 0.000 0.451 447 R N 1.392 121.863 120.500 -0.048 0.000 2.115 447 R HA -0.119 4.239 4.340 0.030 0.000 0.230 447 R C 2.131 178.424 176.300 -0.012 0.000 1.111 447 R CA 1.613 57.703 56.100 -0.016 0.000 0.976 447 R CB 0.051 30.348 30.300 -0.004 0.000 0.870 447 R HN 0.491 nan 8.270 nan 0.000 0.445 448 E N -0.304 119.885 120.200 -0.018 0.000 2.216 448 E HA -0.158 4.210 4.350 0.030 0.000 0.192 448 E C 1.212 177.806 176.600 -0.010 0.000 0.988 448 E CA 0.919 57.313 56.400 -0.010 0.000 0.834 448 E CB 0.022 29.716 29.700 -0.010 0.000 0.772 448 E HN 0.422 nan 8.360 nan 0.000 0.479 449 E N 1.024 121.214 120.200 -0.017 0.000 2.072 449 E HA -0.176 4.193 4.350 0.030 0.000 0.190 449 E C 1.612 178.214 176.600 0.004 0.000 0.982 449 E CA 1.224 57.617 56.400 -0.011 0.000 0.803 449 E CB -0.061 29.628 29.700 -0.018 0.000 0.755 449 E HN 0.248 nan 8.360 nan 0.000 0.453 450 D N 0.935 121.339 120.400 0.007 0.000 2.149 450 D HA -0.180 4.478 4.640 0.030 0.000 0.198 450 D C 1.445 177.753 176.300 0.015 0.000 0.990 450 D CA 1.168 55.179 54.000 0.017 0.000 0.839 450 D CB -0.003 40.805 40.800 0.013 0.000 0.948 450 D HN 0.001 nan 8.370 nan 0.000 0.460 451 D N -0.396 120.009 120.400 0.008 0.000 2.117 451 D HA -0.108 4.550 4.640 0.030 0.000 0.197 451 D C 2.209 178.517 176.300 0.014 0.000 0.987 451 D CA 0.674 54.680 54.000 0.010 0.000 0.829 451 D CB -0.131 40.673 40.800 0.007 0.000 0.961 451 D HN 0.259 nan 8.370 nan 0.000 0.460 452 R N 0.278 120.785 120.500 0.012 0.000 2.091 452 R HA -0.087 4.272 4.340 0.030 0.000 0.238 452 R C 2.326 178.638 176.300 0.020 0.000 1.136 452 R CA 0.823 56.931 56.100 0.014 0.000 0.959 452 R CB -0.466 29.837 30.300 0.006 0.000 0.856 452 R HN 0.158 nan 8.270 nan 0.000 0.437 453 V N 0.678 120.606 119.914 0.023 0.000 2.453 453 V HA -0.171 3.967 4.120 0.030 0.000 0.247 453 V C 2.281 178.405 176.094 0.050 0.000 1.048 453 V CA 1.529 63.851 62.300 0.037 0.000 1.049 453 V CB -0.467 31.382 31.823 0.044 0.000 0.672 453 V HN 0.278 nan 8.190 nan 0.000 0.457 454 R N -0.676 119.846 120.500 0.038 0.000 2.148 454 R HA 0.047 4.405 4.340 0.030 0.000 0.223 454 R C 2.152 178.472 176.300 0.034 0.000 1.088 454 R CA 1.208 57.328 56.100 0.034 0.000 0.985 454 R CB -0.186 30.126 30.300 0.019 0.000 0.880 454 R HN 0.456 nan 8.270 nan 0.000 0.451 455 M N -0.595 119.024 119.600 0.032 0.000 2.476 455 M HA 0.025 4.523 4.480 0.030 0.000 0.262 455 M C 0.212 176.539 176.300 0.045 0.000 1.111 455 M CA 0.693 56.011 55.300 0.031 0.000 1.127 455 M CB 0.590 33.204 32.600 0.024 0.000 1.376 455 M HN -0.153 nan 8.290 nan 0.000 0.465 456 T N 2.651 117.238 114.554 0.054 0.000 2.749 456 T HA 0.297 4.666 4.350 0.030 0.000 0.295 456 T C -2.280 172.485 174.700 0.109 0.000 0.936 456 T CA -1.072 61.070 62.100 0.070 0.000 1.060 456 T CB 0.624 69.522 68.868 0.050 0.000 0.904 456 T HN -0.008 nan 8.240 nan 0.000 0.500 457 P HA 0.056 nan 4.420 nan 0.000 0.264 457 P C -0.551 176.920 177.300 0.285 0.000 1.183 457 P CA 0.015 63.247 63.100 0.221 0.000 0.763 457 P CB 0.249 32.134 31.700 0.310 0.000 0.807 458 H N 4.130 123.313 119.070 0.189 0.000 2.489 458 H HA 0.214 4.789 4.556 0.030 0.000 0.322 458 H C -1.503 173.989 175.328 0.272 0.000 1.091 458 H CA -2.090 54.057 56.048 0.165 0.000 1.291 458 H CB 1.212 31.028 29.762 0.089 0.000 1.436 458 H HN 0.308 nan 8.280 nan 0.000 0.480 459 P HA -0.268 nan 4.420 nan 0.000 0.218 459 P C 1.372 178.926 177.300 0.424 0.000 1.154 459 P CA 1.215 64.509 63.100 0.323 0.000 0.872 459 P CB 0.202 31.950 31.700 0.079 0.000 0.790 460 V N -0.228 119.976 119.914 0.483 0.000 2.720 460 V HA -0.224 3.915 4.120 0.030 0.000 0.256 460 V C 2.105 178.192 176.094 -0.011 0.000 1.082 460 V CA 1.678 64.044 62.300 0.109 0.000 1.101 460 V CB -1.172 30.563 31.823 -0.147 0.000 0.693 460 V HN 0.250 nan 8.190 nan 0.000 0.479 461 E N -0.608 119.644 120.200 0.086 0.000 2.268 461 E HA -0.153 4.216 4.350 0.030 0.000 0.195 461 E C 1.989 178.525 176.600 -0.105 0.000 0.995 461 E CA 1.090 57.481 56.400 -0.015 0.000 0.836 461 E CB -0.130 29.617 29.700 0.078 0.000 0.763 461 E HN 0.657 nan 8.360 nan 0.000 0.491 462 F N 0.923 120.917 119.950 0.073 0.000 2.234 462 F HA -0.045 4.500 4.527 0.030 0.000 0.296 462 F C 2.425 178.241 175.800 0.027 0.000 1.089 462 F CA 0.833 58.891 58.000 0.097 0.000 1.343 462 F CB -0.012 39.014 39.000 0.043 0.000 1.040 462 F HN -0.039 nan 8.300 nan 0.000 0.498 463 E N 0.311 120.583 120.200 0.121 0.000 2.077 463 E HA -0.208 4.160 4.350 0.030 0.000 0.193 463 E C 2.012 178.558 176.600 -0.090 0.000 0.989 463 E CA 1.177 57.583 56.400 0.009 0.000 0.800 463 E CB -0.068 29.613 29.700 -0.032 0.000 0.746 463 E HN 0.157 nan 8.360 nan 0.000 0.452 464 L N -0.609 120.449 121.223 -0.274 0.000 2.131 464 L HA -0.059 4.299 4.340 0.030 0.000 0.206 464 L C 1.190 177.736 176.870 -0.540 0.000 1.087 464 L CA 1.549 56.042 54.840 -0.579 0.000 0.767 464 L CB -0.264 41.084 42.059 -1.185 0.000 0.917 464 L HN 0.294 nan 8.230 nan 0.000 0.441 465 Y N -4.588 115.703 120.300 -0.015 0.000 2.527 465 Y HA 0.107 4.675 4.550 0.030 0.000 0.247 465 Y C 1.828 177.722 175.900 -0.011 0.000 1.138 465 Y CA -1.157 56.917 58.100 -0.043 0.000 1.228 465 Y CB -0.857 37.536 38.460 -0.112 0.000 1.252 465 Y HN 0.019 nan 8.280 nan 0.000 0.531 466 Y N 1.011 121.344 120.300 0.056 0.000 2.207 466 Y HA -0.213 4.355 4.550 0.030 0.000 0.287 466 Y C 1.792 177.731 175.900 0.064 0.000 1.156 466 Y CA 1.914 60.058 58.100 0.073 0.000 1.182 466 Y CB -0.005 38.550 38.460 0.159 0.000 0.979 466 Y HN -0.064 nan 8.280 nan 0.000 0.521 467 S N -0.367 115.398 115.700 0.108 0.000 2.679 467 S HA 0.130 4.618 4.470 0.030 0.000 0.233 467 S C 0.518 175.115 174.600 -0.006 0.000 0.951 467 S CA -0.156 58.058 58.200 0.024 0.000 0.973 467 S CB -0.482 62.774 63.200 0.093 0.000 0.778 467 S HN 0.139 nan 8.310 nan 0.000 0.477 468 V N 0.000 119.909 119.914 -0.009 0.000 2.409 468 V HA 0.000 4.138 4.120 0.030 0.000 0.244 468 V CA 0.000 62.300 62.300 0.001 0.000 1.235 468 V CB 0.000 31.833 31.823 0.017 0.000 1.184 468 V HN 0.000 nan 8.190 nan 0.000 0.556