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_I 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 -0.045 0.000 1.107 1 S CB 0.000 63.160 63.200 -0.066 0.000 0.593 2 A N 1.292 123.770 122.820 -0.569 0.000 1.894 2 A HA -0.225 4.092 4.320 -0.006 0.000 0.220 2 A C 2.045 179.358 177.584 -0.453 0.000 1.237 2 A CA 3.096 54.502 52.037 -1.052 0.000 0.660 2 A CB -2.020 16.404 19.000 -0.960 0.000 0.835 2 A HN 1.265 nan 8.150 nan 0.000 0.461 3 E N -0.523 119.545 120.200 -0.221 0.000 2.058 3 E HA -0.275 4.071 4.350 -0.006 0.000 0.194 3 E C 1.955 178.549 176.600 -0.011 0.000 0.997 3 E CA 2.150 58.498 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 -0.125 118.896 119.070 -0.081 0.000 2.353 4 H HA -0.079 4.474 4.556 -0.005 0.000 0.300 4 H C 1.979 177.310 175.328 0.004 0.000 1.090 4 H CA 1.785 57.815 56.048 -0.030 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 1.601 121.403 119.914 -0.187 0.000 2.332 5 V HA -0.269 3.847 4.120 -0.006 0.000 0.248 5 V C 2.821 178.892 176.094 -0.039 0.000 1.055 5 V CA 1.215 63.431 62.300 -0.141 0.000 1.038 5 V CB -0.568 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 -0.159 121.067 121.223 0.005 0.000 2.265 6 L HA -0.138 4.199 4.340 -0.006 0.000 0.215 6 L C 2.449 179.327 176.870 0.013 0.000 1.117 6 L CA 2.052 56.919 54.840 0.044 0.000 0.782 6 L CB -1.938 40.153 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 -0.155 4.192 4.350 -0.006 0.000 0.260 7 T C 2.010 176.707 174.700 -0.005 0.000 1.044 7 T CA 1.046 63.145 62.100 -0.002 0.000 1.149 7 T CB -0.085 68.802 68.868 0.033 0.000 0.864 7 T HN 0.194 nan 8.240 nan 0.000 0.419 8 M N 0.766 120.335 119.600 -0.051 0.000 2.195 8 M HA -0.068 4.408 4.480 -0.006 0.000 0.260 8 M C 2.134 178.500 176.300 0.111 0.000 1.066 8 M CA 1.380 56.713 55.300 0.055 0.000 1.089 8 M CB -0.700 31.878 32.600 -0.038 0.000 1.377 8 M HN 0.224 nan 8.290 nan 0.000 0.411 9 L N -0.342 120.911 121.223 0.051 0.000 2.083 9 L HA -0.233 4.103 4.340 -0.006 0.000 0.209 9 L C 1.690 178.591 176.870 0.052 0.000 1.083 9 L CA 1.419 56.292 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 4.605 4.740 -0.006 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 0.050 120.233 120.200 -0.028 0.000 2.153 11 E HA -0.163 4.183 4.350 -0.006 0.000 0.194 11 E C 0.491 176.938 176.600 -0.256 0.000 0.988 11 E CA 0.984 57.296 56.400 -0.146 0.000 0.811 11 E CB 0.144 29.733 29.700 -0.185 0.000 0.746 11 E HN 0.541 nan 8.360 nan 0.000 0.466 12 H N -0.426 118.648 119.070 0.007 0.000 2.592 12 H HA 0.154 4.707 4.556 -0.006 0.000 0.279 12 H C -0.397 174.941 175.328 0.015 0.000 1.089 12 H CA 0.195 56.251 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 0.824 121.079 120.200 0.091 0.000 2.199 13 E HA -0.152 4.195 4.350 -0.006 0.000 0.208 13 E C -0.334 176.302 176.600 0.060 0.000 1.310 13 E CA 0.023 56.456 56.400 0.055 0.000 0.709 13 E CB -1.258 28.467 29.700 0.042 0.000 1.127 13 E HN 0.091 nan 8.360 nan 0.000 0.354 14 V N 1.296 121.251 119.914 0.067 0.000 2.599 14 V HA -0.109 4.007 4.120 -0.006 0.000 0.300 14 V C 1.593 177.669 176.094 -0.029 0.000 1.034 14 V CA 0.741 63.071 62.300 0.049 0.000 1.115 14 V CB 1.114 32.967 31.823 0.051 0.000 0.934 14 V HN 0.305 nan 8.190 nan 0.000 0.485 15 K N 3.610 123.981 120.400 -0.047 0.000 2.313 15 K HA 0.253 4.570 4.320 -0.006 0.000 0.197 15 K C -0.202 175.990 176.600 -0.680 0.000 1.061 15 K CA 0.763 56.867 56.287 -0.306 0.000 0.980 15 K CB 0.443 32.815 32.500 -0.213 0.000 0.888 15 K HN 0.501 nan 8.250 nan 0.000 0.502 16 F N -0.159 119.783 119.950 -0.014 0.000 2.629 16 F HA 0.388 4.912 4.527 -0.005 0.000 0.316 16 F C -0.429 175.362 175.800 -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 0.947 120.956 119.914 0.158 0.000 2.531 17 V HA 0.314 4.430 4.120 -0.006 0.000 0.301 17 V C -1.407 174.759 176.094 0.120 0.000 1.034 17 V CA -0.637 61.718 62.300 0.092 0.000 0.865 17 V CB 1.793 33.602 31.823 -0.024 0.000 0.995 17 V HN 0.650 nan 8.190 nan 0.000 0.424 18 D N 4.297 124.791 120.400 0.157 0.000 2.412 18 D HA 0.425 5.061 4.640 -0.006 0.000 0.224 18 D C -0.634 175.752 176.300 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 4.463 125.761 121.223 0.126 0.000 2.315 19 L HA 0.360 4.697 4.340 -0.006 0.000 0.283 19 L C 0.647 177.623 176.870 0.178 0.000 1.089 19 L CA 0.308 55.232 54.840 0.139 0.000 0.833 19 L CB 0.301 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 4.287 124.888 120.500 0.168 0.000 2.711 20 R HA 0.809 5.146 4.340 -0.006 0.000 0.284 20 R C -0.956 175.500 176.300 0.261 0.000 0.968 20 R CA -0.632 55.547 56.100 0.132 0.000 0.924 20 R CB 2.263 32.574 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 0.541 5.064 4.527 -0.006 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 40.712 39.000 0.130 0.000 1.348 21 F HN 0.179 nan 8.300 nan 0.000 0.467 22 T N 1.484 116.250 114.554 0.353 0.000 2.829 22 T HA 0.396 4.742 4.350 -0.006 0.000 0.280 22 T C -0.922 173.990 174.700 0.353 0.000 0.999 22 T CA -0.537 61.705 62.100 0.237 0.000 0.983 22 T CB 1.275 70.334 68.868 0.318 0.000 0.968 22 T HN 0.771 nan 8.240 nan 0.000 0.446 23 D N 1.479 121.950 120.400 0.118 0.000 2.433 23 D HA 0.150 4.787 4.640 -0.006 0.000 0.255 23 D C 1.238 177.638 176.300 0.166 0.000 1.226 23 D CA -0.406 53.578 54.000 -0.028 0.000 1.015 23 D CB 0.015 40.645 40.800 -0.283 0.000 1.091 23 D HN 0.308 nan 8.370 nan 0.000 0.527 24 T N -0.397 114.246 114.554 0.148 0.000 2.720 24 T HA -0.143 4.204 4.350 -0.006 0.000 0.268 24 T C 1.586 176.444 174.700 0.263 0.000 1.037 24 T CA 1.499 63.788 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 0.078 120.552 120.400 0.124 0.000 2.283 25 K HA 0.091 4.408 4.320 -0.006 0.000 0.202 25 K C 1.543 178.217 176.600 0.123 0.000 1.048 25 K CA 0.731 57.080 56.287 0.104 0.000 0.948 25 K CB 0.042 32.551 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 3.751 3.960 -0.006 0.000 0.197 26 G HA3 -0.206 3.751 3.960 -0.006 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 1.559 121.975 120.400 0.028 0.000 2.227 27 K HA 0.524 4.841 4.320 -0.006 0.000 0.280 27 K C 0.465 177.040 176.600 -0.041 0.000 1.041 27 K CA -0.552 55.732 56.287 -0.005 0.000 0.905 27 K CB 0.659 33.145 32.500 -0.025 0.000 1.068 27 K HN 0.291 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 4.321 4.350 -0.006 0.000 0.263 28 E C -0.515 175.970 176.600 -0.192 0.000 1.000 28 E CA 0.049 56.395 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 4.724 4.340 -0.006 0.000 0.276 29 Q C -0.427 175.364 176.000 -0.347 0.000 1.083 29 Q CA -0.834 54.671 55.803 -0.496 0.000 0.856 29 Q CB 2.096 30.213 28.738 -1.034 0.000 1.383 29 Q HN 0.712 nan 8.270 nan 0.000 0.458 30 H N -2.336 116.541 119.070 -0.321 0.000 3.037 30 H HA 0.700 5.253 4.556 -0.005 0.000 0.336 30 H C -1.819 173.489 175.328 -0.034 0.000 1.323 30 H CA -0.841 55.129 56.048 -0.132 0.000 1.159 30 H CB 0.939 30.664 29.762 -0.063 0.000 1.882 30 H HN 0.416 nan 8.280 nan 0.000 0.535 31 V N 1.548 121.358 119.914 -0.174 0.000 2.851 31 V HA 0.548 4.665 4.120 -0.006 0.000 0.307 31 V C -1.067 174.957 176.094 -0.117 0.000 1.129 31 V CA -0.154 62.011 62.300 -0.226 0.000 0.932 31 V CB 2.260 34.032 31.823 -0.085 0.000 1.024 31 V HN 1.091 nan 8.190 nan 0.000 0.426 32 T N 7.358 121.829 114.554 -0.139 0.000 2.824 32 T HA 0.732 5.078 4.350 -0.006 0.000 0.280 32 T C -0.771 173.918 174.700 -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 70.151 68.868 -0.102 0.000 0.955 32 T HN 0.509 nan 8.240 nan 0.000 0.452 33 I N 4.236 124.813 120.570 0.011 0.000 2.545 33 I HA 0.426 4.592 4.170 -0.006 0.000 0.292 33 I C -2.438 173.648 176.117 -0.051 0.000 1.040 33 I CA -2.550 58.713 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 0.113 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 -0.042 62.761 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 3.008 125.544 122.820 -0.474 0.000 1.940 35 A HA -0.246 4.071 4.320 -0.006 0.000 0.219 35 A C 1.711 179.157 177.584 -0.231 0.000 1.176 35 A CA 2.174 54.043 52.037 -0.279 0.000 0.631 35 A CB -1.827 17.063 19.000 -0.185 0.000 0.814 35 A HN 0.813 nan 8.150 nan 0.000 0.446 36 H N -1.351 117.622 119.070 -0.162 0.000 2.560 36 H HA 0.030 4.585 4.556 -0.001 0.000 0.283 36 H C 1.391 176.644 175.328 -0.125 0.000 1.028 36 H CA 1.324 57.300 56.048 -0.121 0.000 1.221 36 H CB -0.247 29.452 29.762 -0.106 0.000 1.363 36 H HN 0.407 nan 8.280 nan 0.000 0.594 37 Q N 0.672 120.359 119.800 -0.189 0.000 2.425 37 Q HA 0.169 4.505 4.340 -0.006 0.000 0.204 37 Q C 0.038 175.856 176.000 -0.303 0.000 0.933 37 Q CA 0.101 55.804 55.803 -0.166 0.000 0.939 37 Q CB 0.694 29.271 28.738 -0.268 0.000 1.044 37 Q HN 0.370 nan 8.270 nan 0.000 0.513 38 V N 3.562 123.288 119.914 -0.314 0.000 2.461 38 V HA 0.169 4.286 4.120 -0.006 0.000 0.275 38 V C 0.119 176.210 176.094 -0.004 0.000 1.047 38 V CA -0.324 61.779 62.300 -0.329 0.000 0.955 38 V CB 0.740 32.439 31.823 -0.207 0.000 0.988 38 V HN 0.419 nan 8.190 nan 0.000 0.471 39 N N 3.866 122.652 118.700 0.144 0.000 3.243 39 N HA 0.576 5.312 4.740 -0.006 0.000 0.280 39 N C 0.521 176.225 175.510 0.324 0.000 1.545 39 N CA -0.210 52.962 53.050 0.203 0.000 0.854 39 N CB 1.079 39.638 38.487 0.120 0.000 1.612 39 N HN 0.399 nan 8.380 nan 0.000 0.577 40 A N 0.075 123.033 122.820 0.231 0.000 1.859 40 A HA -0.262 4.055 4.320 -0.006 0.000 0.217 40 A C 1.898 179.614 177.584 0.221 0.000 1.198 40 A CA 2.634 54.801 52.037 0.216 0.000 0.629 40 A CB -1.482 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 -0.297 4.049 4.350 -0.006 0.000 0.209 41 E C 1.739 178.423 176.600 0.140 0.000 1.036 41 E CA 2.191 58.669 56.400 0.131 0.000 0.849 41 E CB -0.692 29.074 29.700 0.110 0.000 0.767 41 E HN 0.584 nan 8.360 nan 0.000 0.461 42 F N -0.389 119.552 119.950 -0.015 0.000 2.111 42 F HA -0.298 4.226 4.527 -0.005 0.000 0.300 42 F C 1.874 177.563 175.800 -0.185 0.000 1.088 42 F CA 1.998 59.919 58.000 -0.131 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 -0.226 0.000 2.259 43 F HA -0.077 4.446 4.527 -0.006 0.000 0.298 43 F C 2.225 177.903 175.800 -0.204 0.000 1.088 43 F CA 1.448 59.257 58.000 -0.319 0.000 1.358 43 F CB -0.245 38.680 39.000 -0.125 0.000 1.040 43 F HN -0.002 nan 8.300 nan 0.000 0.505 44 E N -0.344 119.895 120.200 0.064 0.000 2.250 44 E HA -0.093 4.253 4.350 -0.006 0.000 0.192 44 E C 1.288 177.878 176.600 -0.017 0.000 0.986 44 E CA 1.011 57.429 56.400 0.030 0.000 0.849 44 E CB 0.090 29.818 29.700 0.048 0.000 0.797 44 E HN 0.540 nan 8.360 nan 0.000 0.482 45 E N -0.654 119.522 120.200 -0.041 0.000 2.715 45 E HA 0.258 4.605 4.350 -0.006 0.000 0.224 45 E C 0.837 177.394 176.600 -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 30.380 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 3.642 3.960 -0.006 0.000 0.256 46 G HA3 -0.314 3.642 3.960 -0.006 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 -0.205 0.000 0.904 46 G HN 0.287 nan 8.290 nan 0.000 0.569 47 K N -0.071 120.367 120.400 0.063 0.000 2.371 47 K HA 0.662 4.978 4.320 -0.006 0.000 0.251 47 K C 0.677 177.294 176.600 0.029 0.000 0.934 47 K CA -0.671 55.667 56.287 0.086 0.000 0.798 47 K CB 1.240 33.816 32.500 0.126 0.000 1.204 47 K HN 0.757 nan 8.250 nan 0.000 0.427 48 M N 2.360 122.000 119.600 0.067 0.000 2.734 48 M HA 0.612 5.088 4.480 -0.006 0.000 0.264 48 M C 0.059 176.524 176.300 0.275 0.000 1.080 48 M CA -0.904 54.501 55.300 0.174 0.000 0.981 48 M CB 0.801 33.499 32.600 0.164 0.000 1.514 48 M HN 0.492 nan 8.290 nan 0.000 0.569 49 F N -1.278 118.656 119.950 -0.027 0.000 2.849 49 F HA 0.597 5.120 4.527 -0.007 0.000 0.341 49 F C -0.713 175.083 175.800 -0.007 0.000 1.185 49 F CA -1.256 56.740 58.000 -0.007 0.000 1.007 49 F CB 1.141 40.147 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 2.772 50 D HA 0.256 4.893 4.640 -0.006 0.000 0.272 50 D C 1.479 177.774 176.300 -0.010 0.000 1.314 50 D CA -0.194 53.827 54.000 0.034 0.000 0.835 50 D CB 0.735 41.565 40.800 0.049 0.000 1.080 50 D HN 0.739 nan 8.370 nan 0.000 0.482 51 G N 1.123 109.824 108.800 -0.166 0.000 2.597 51 G HA2 -0.477 3.480 3.960 -0.006 0.000 0.222 51 G HA3 -0.477 3.480 3.960 -0.006 0.000 0.222 51 G C 1.698 176.535 174.900 -0.105 0.000 1.135 51 G CA 1.355 46.271 45.100 -0.307 0.000 0.759 51 G HN 0.561 nan 8.290 nan 0.000 0.595 52 S N 0.133 115.771 115.700 -0.103 0.000 2.510 52 S HA -0.160 4.307 4.470 -0.006 0.000 0.269 52 S C 1.959 176.563 174.600 0.007 0.000 0.979 52 S CA 1.902 60.082 58.200 -0.035 0.000 0.963 52 S CB -0.481 62.700 63.200 -0.031 0.000 0.733 52 S HN 0.272 nan 8.310 nan 0.000 0.525 53 S N 0.521 116.233 115.700 0.019 0.000 2.575 53 S HA 0.373 4.840 4.470 -0.006 0.000 0.215 53 S C 0.646 175.272 174.600 0.042 0.000 0.966 53 S CA -0.262 57.961 58.200 0.039 0.000 0.911 53 S CB -0.083 63.150 63.200 0.055 0.000 0.780 53 S HN 0.494 nan 8.310 nan 0.000 0.514 54 I N 1.206 121.808 120.570 0.052 0.000 2.918 54 I HA 0.403 4.569 4.170 -0.006 0.000 0.316 54 I C 0.911 176.999 176.117 -0.049 0.000 1.001 54 I CA -0.575 60.710 61.300 -0.024 0.000 1.142 54 I CB 0.576 38.529 38.000 -0.078 0.000 1.356 54 I HN 0.068 nan 8.210 nan 0.000 0.524 55 G N 0.607 109.316 108.800 -0.151 0.000 2.325 55 G HA2 0.462 4.418 3.960 -0.006 0.000 0.298 55 G HA3 0.462 4.418 3.960 -0.006 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 3.691 3.960 -0.006 0.000 0.264 56 G HA3 -0.266 3.691 3.960 -0.006 0.000 0.264 56 G C 0.705 175.919 174.900 0.524 0.000 0.975 56 G CA 0.810 46.049 45.100 0.231 0.000 0.642 56 G HN 0.634 nan 8.290 nan 0.000 0.536 57 W N 0.354 121.733 121.300 0.131 0.000 2.871 57 W HA 0.405 5.061 4.660 -0.007 0.000 0.340 57 W C 1.231 177.804 176.519 0.089 0.000 1.058 57 W CA -0.699 56.763 57.345 0.195 0.000 1.633 57 W CB 0.189 29.773 29.460 0.207 0.000 1.067 57 W HN 0.326 nan 8.180 nan 0.000 0.554 58 K N 1.798 122.354 120.400 0.261 0.000 2.294 58 K HA 0.397 4.714 4.320 -0.006 0.000 0.288 58 K C 0.384 177.040 176.600 0.095 0.000 1.072 58 K CA 0.204 56.570 56.287 0.132 0.000 0.960 58 K CB -0.165 32.387 32.500 0.087 0.000 1.043 58 K HN -0.000 nan 8.250 nan 0.000 0.455 59 G N 4.481 113.318 108.800 0.061 0.000 2.368 59 G HA2 0.200 4.157 3.960 -0.006 0.000 0.320 59 G HA3 0.200 4.157 3.960 -0.006 0.000 0.320 59 G C 0.726 175.633 174.900 0.011 0.000 1.158 59 G CA -0.763 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 2.412 122.990 120.570 0.013 0.000 2.151 60 I HA -0.195 3.972 4.170 -0.006 0.000 0.243 60 I C 2.121 178.233 176.117 -0.007 0.000 1.080 60 I CA 1.108 62.410 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 0.344 119.038 118.700 -0.010 0.000 2.174 61 N HA -0.115 4.621 4.740 -0.006 0.000 0.191 61 N C 0.197 175.687 175.510 -0.033 0.000 1.059 61 N CA 0.528 53.567 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 1.604 121.780 120.200 -0.041 0.000 2.710 62 E HA -0.015 4.331 4.350 -0.006 0.000 0.299 62 E C 0.023 176.560 176.600 -0.105 0.000 1.132 62 E CA 0.132 56.491 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 -0.017 4.449 4.470 -0.006 0.000 0.222 63 S C -0.027 174.438 174.600 -0.226 0.000 0.985 63 S CA -0.030 58.087 58.200 -0.138 0.000 0.921 63 S CB 0.025 63.170 63.200 -0.091 0.000 0.772 63 S HN 0.309 nan 8.310 nan 0.000 0.529 64 D N 1.105 121.381 120.400 -0.207 0.000 2.232 64 D HA 0.641 5.278 4.640 -0.006 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 5.004 4.480 -0.006 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 2.475 122.458 119.914 0.115 0.000 2.435 66 V HA 0.462 4.579 4.120 -0.006 0.000 0.290 66 V C -0.719 175.394 176.094 0.031 0.000 1.030 66 V CA -0.800 61.565 62.300 0.108 0.000 0.881 66 V CB 1.508 33.331 31.823 -0.000 0.000 0.983 66 V HN 0.619 nan 8.190 nan 0.000 0.445 67 L N 5.252 126.418 121.223 -0.096 0.000 2.261 67 L HA 0.440 4.777 4.340 -0.006 0.000 0.289 67 L C -0.135 176.639 176.870 -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 42.933 42.059 -0.334 0.000 1.191 67 L HN 0.622 nan 8.230 nan 0.000 0.431 68 M N 8.435 127.948 119.600 -0.146 0.000 2.080 68 M HA 0.376 4.853 4.480 -0.006 0.000 0.350 68 M C -2.342 173.861 176.300 -0.161 0.000 1.143 68 M CA -2.601 52.600 55.300 -0.164 0.000 1.064 68 M CB 0.731 33.265 32.600 -0.109 0.000 1.429 68 M HN 0.095 nan 8.290 nan 0.000 0.418 69 P HA 0.018 nan 4.420 nan 0.000 0.264 69 P C -0.953 176.326 177.300 -0.034 0.000 1.193 69 P CA 0.191 63.165 63.100 -0.210 0.000 0.763 69 P CB 0.486 31.815 31.700 -0.619 0.000 0.810 70 D N 3.026 123.457 120.400 0.051 0.000 2.467 70 D HA 0.247 4.884 4.640 -0.006 0.000 0.220 70 D C 1.257 177.651 176.300 0.156 0.000 1.103 70 D CA -0.684 53.369 54.000 0.089 0.000 0.886 70 D CB 0.753 41.590 40.800 0.063 0.000 1.025 70 D HN 0.270 nan 8.370 nan 0.000 0.514 71 A N 2.925 125.876 122.820 0.219 0.000 2.131 71 A HA -0.178 4.139 4.320 -0.006 0.000 0.220 71 A C 2.042 179.715 177.584 0.148 0.000 1.158 71 A CA 1.784 53.955 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 -0.665 115.102 115.700 0.111 0.000 2.461 72 S HA -0.097 4.370 4.470 -0.006 0.000 0.228 72 S C 1.663 176.327 174.600 0.107 0.000 1.005 72 S CA 1.409 59.667 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 -0.360 114.259 114.554 0.109 0.000 3.129 73 T HA 0.505 4.851 4.350 -0.006 0.000 0.251 73 T C 0.690 175.447 174.700 0.095 0.000 1.117 73 T CA 0.175 62.333 62.100 0.096 0.000 1.034 73 T CB -0.468 68.454 68.868 0.091 0.000 0.968 73 T HN 0.552 nan 8.240 nan 0.000 0.526 74 A N 1.277 124.168 122.820 0.120 0.000 2.561 74 A HA 0.519 4.836 4.320 -0.006 0.000 0.251 74 A C 0.087 177.709 177.584 0.064 0.000 1.062 74 A CA -0.211 51.884 52.037 0.097 0.000 0.761 74 A CB -0.217 18.841 19.000 0.096 0.000 0.986 74 A HN 0.803 nan 8.150 nan 0.000 0.510 75 V N 5.150 125.076 119.914 0.020 0.000 2.969 75 V HA 0.387 4.503 4.120 -0.006 0.000 0.304 75 V C -0.806 175.245 176.094 -0.073 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 4.292 124.781 120.570 -0.135 0.000 2.588 76 I HA 0.216 4.382 4.170 -0.006 0.000 0.283 76 I C 0.537 176.556 176.117 -0.163 0.000 1.119 76 I CA 0.406 61.602 61.300 -0.175 0.000 1.419 76 I CB 0.841 38.660 38.000 -0.303 0.000 1.394 76 I HN 0.724 nan 8.210 nan 0.000 0.562 77 D N 8.944 129.250 120.400 -0.157 0.000 2.317 77 D HA 0.145 4.781 4.640 -0.006 0.000 0.252 77 D C -1.682 174.449 176.300 -0.281 0.000 1.174 77 D CA -1.271 52.572 54.000 -0.263 0.000 0.866 77 D CB 1.917 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 0.066 nan 4.420 nan 0.000 0.249 78 P C 0.461 177.375 177.300 -0.642 0.000 1.229 78 P CA 0.179 62.935 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 -1.244 118.659 119.950 -0.079 0.000 2.557 79 F HA 0.280 4.803 4.527 -0.006 0.000 0.278 79 F C 1.494 177.393 175.800 0.165 0.000 1.051 79 F CA -0.711 57.288 58.000 -0.002 0.000 1.357 79 F CB -0.967 37.993 39.000 -0.068 0.000 1.104 79 F HN -0.294 nan 8.300 nan 0.000 0.654 80 F N 0.886 120.974 119.950 0.230 0.000 2.629 80 F HA 0.090 4.614 4.527 -0.005 0.000 0.369 80 F C 1.593 177.450 175.800 0.095 0.000 1.125 80 F CA -0.288 57.793 58.000 0.135 0.000 1.330 80 F CB 0.548 39.611 39.000 0.104 0.000 1.071 80 F HN 0.036 nan 8.300 nan 0.000 0.595 81 A N 2.113 125.085 122.820 0.253 0.000 1.968 81 A HA -0.063 4.253 4.320 -0.006 0.000 0.217 81 A C 0.462 178.136 177.584 0.150 0.000 1.169 81 A CA 0.776 52.908 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 0.110 120.614 120.400 0.173 0.000 2.168 82 D HA 0.260 4.896 4.640 -0.006 0.000 0.246 82 D C -0.662 175.790 176.300 0.253 0.000 1.050 82 D CA -0.045 54.084 54.000 0.215 0.000 0.857 82 D CB 1.448 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 1.224 117.046 115.700 0.203 0.000 2.629 83 S HA 0.102 4.569 4.470 -0.006 0.000 0.302 83 S C 0.006 174.737 174.600 0.218 0.000 1.244 83 S CA 0.212 58.515 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 4.820 119.502 114.554 0.214 0.000 2.916 84 T HA 0.558 4.904 4.350 -0.006 0.000 0.298 84 T C -1.105 173.674 174.700 0.131 0.000 1.031 84 T CA -0.903 61.346 62.100 0.249 0.000 0.993 84 T CB 1.162 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 5.392 126.678 121.223 0.104 0.000 2.296 85 L HA 0.680 5.017 4.340 -0.006 0.000 0.286 85 L C -0.704 176.208 176.870 0.070 0.000 1.023 85 L CA -0.688 54.179 54.840 0.045 0.000 0.812 85 L CB 0.765 42.844 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 4.505 4.170 -0.006 0.000 0.289 86 I C -0.381 175.770 176.117 0.057 0.000 1.019 86 I CA -0.076 61.242 61.300 0.031 0.000 1.351 86 I CB 0.933 38.901 38.000 -0.053 0.000 1.412 86 I HN 0.479 nan 8.210 nan 0.000 0.513 87 I N 5.885 126.507 120.570 0.086 0.000 2.500 87 I HA 0.329 4.495 4.170 -0.006 0.000 0.286 87 I C -0.096 176.083 176.117 0.104 0.000 1.063 87 I CA -0.659 60.708 61.300 0.111 0.000 1.062 87 I CB 1.788 39.884 38.000 0.159 0.000 1.223 87 I HN 0.559 nan 8.210 nan 0.000 0.435 88 R N 4.466 125.022 120.500 0.094 0.000 2.590 88 R HA 0.497 4.834 4.340 -0.006 0.000 0.274 88 R C -1.062 175.294 176.300 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 1.812 121.178 119.300 0.109 0.000 2.913 89 C HA 0.543 4.999 4.460 -0.006 0.000 0.322 89 C C -1.029 173.977 174.990 0.026 0.000 1.292 89 C CA -0.836 58.210 59.018 0.046 0.000 1.649 89 C CB 2.083 29.836 27.740 0.022 0.000 2.139 89 C HN 0.774 nan 8.230 nan 0.000 0.475 90 D N 0.929 121.308 120.400 -0.036 0.000 2.269 90 D HA 0.460 5.096 4.640 -0.006 0.000 0.244 90 D C -0.867 175.376 176.300 -0.095 0.000 0.992 90 D CA -0.167 53.797 54.000 -0.061 0.000 0.894 90 D CB 1.672 42.434 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 4.468 4.170 -0.006 0.000 0.290 91 I C 0.182 176.241 176.117 -0.097 0.000 1.008 91 I CA -0.319 60.907 61.300 -0.123 0.000 1.226 91 I CB 0.396 38.278 38.000 -0.196 0.000 1.371 91 I HN 0.138 nan 8.210 nan 0.000 0.468 92 L N 4.424 125.596 121.223 -0.085 0.000 2.330 92 L HA 0.509 4.845 4.340 -0.006 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 1.844 43.866 42.059 -0.062 0.000 1.287 92 L HN 0.426 nan 8.230 nan 0.000 0.435 93 E N 2.226 122.370 120.200 -0.094 0.000 2.338 93 E HA 0.235 4.582 4.350 -0.006 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 30.599 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 0.881 32.544 31.700 -0.063 0.000 0.855 95 G N 1.725 110.505 108.800 -0.033 0.000 5.229 95 G HA2 -0.395 3.562 3.960 -0.006 0.000 0.250 95 G HA3 -0.395 3.562 3.960 -0.006 0.000 0.250 95 G C 1.517 176.402 174.900 -0.025 0.000 1.380 95 G CA 0.945 46.030 45.100 -0.025 0.000 0.933 95 G HN 0.628 nan 8.290 nan 0.000 0.731 96 T N 0.331 114.868 114.554 -0.029 0.000 2.720 96 T HA 0.033 4.379 4.350 -0.006 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 0.687 121.890 121.223 -0.034 0.000 3.843 97 L HA -0.173 4.163 4.340 -0.006 0.000 0.411 97 L C 1.460 178.310 176.870 -0.035 0.000 1.205 97 L CA 1.372 56.191 54.840 -0.036 0.000 0.945 97 L CB -1.705 40.336 42.059 -0.030 0.000 1.929 97 L HN 0.537 nan 8.230 nan 0.000 0.934 98 Q N 0.775 120.555 119.800 -0.034 0.000 2.123 98 Q HA 0.210 4.546 4.340 -0.006 0.000 0.196 98 Q C 1.016 176.993 176.000 -0.040 0.000 0.958 98 Q CA 1.378 57.162 55.803 -0.032 0.000 0.841 98 Q CB 0.488 29.209 28.738 -0.028 0.000 0.915 98 Q HN 0.773 nan 8.270 nan 0.000 0.455 99 G N 0.976 109.752 108.800 -0.040 0.000 2.951 99 G HA2 -0.160 3.796 3.960 -0.006 0.000 0.508 99 G HA3 -0.160 3.796 3.960 -0.006 0.000 0.508 99 G C -1.180 173.698 174.900 -0.037 0.000 1.203 99 G CA -0.350 44.720 45.100 -0.051 0.000 1.209 99 G HN 0.257 nan 8.290 nan 0.000 0.552 100 Y N 2.468 122.638 120.300 -0.216 0.000 2.969 100 Y HA 0.002 4.549 4.550 -0.005 0.000 0.339 100 Y C 1.489 177.227 175.900 -0.270 0.000 1.272 100 Y CA 0.736 58.670 58.100 -0.276 0.000 1.577 100 Y CB 0.614 38.823 38.460 -0.418 0.000 1.234 100 Y HN 0.614 nan 8.280 nan 0.000 0.590 101 D N 4.306 124.437 120.400 -0.449 0.000 2.149 101 D HA -0.170 4.466 4.640 -0.006 0.000 0.198 101 D C 1.725 177.621 176.300 -0.674 0.000 0.990 101 D CA 1.611 55.321 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 4.390 4.340 -0.006 0.000 0.208 102 R C -0.048 175.858 176.300 -0.655 0.000 0.914 102 R CA -0.094 55.448 56.100 -0.931 0.000 1.060 102 R CB 0.241 29.961 30.300 -0.968 0.000 1.015 102 R HN -0.022 nan 8.270 nan 0.000 0.498 103 D N 0.531 120.550 120.400 -0.635 0.000 2.336 103 D HA 0.061 4.697 4.640 -0.006 0.000 0.249 103 D C -1.773 174.406 176.300 -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 42.126 40.800 -0.245 0.000 1.076 103 D HN -0.136 nan 8.370 nan 0.000 0.483 104 P HA -0.140 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 1.007 64.037 63.100 -0.117 0.000 0.843 104 P CB 0.230 31.970 31.700 0.067 0.000 0.787 105 R N -0.700 119.488 120.500 -0.520 0.000 2.073 105 R HA -0.029 4.307 4.340 -0.006 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 29.443 30.300 -0.579 0.000 0.862 105 R HN 0.062 nan 8.270 nan 0.000 0.436 106 S N 0.790 116.349 115.700 -0.235 0.000 2.368 106 S HA -0.110 4.356 4.470 -0.006 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 62.935 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 -0.250 3.916 4.170 -0.006 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 -0.366 0.000 1.363 107 I CB -0.505 37.143 38.000 -0.586 0.000 1.051 107 I HN 0.278 nan 8.210 nan 0.000 0.413 108 A N 0.653 123.394 122.820 -0.131 0.000 1.930 108 A HA -0.194 4.123 4.320 -0.006 0.000 0.217 108 A C 2.316 179.914 177.584 0.022 0.000 1.175 108 A CA 1.438 53.479 52.037 0.007 0.000 0.627 108 A CB -0.364 18.727 19.000 0.151 0.000 0.815 108 A HN 0.312 nan 8.150 nan 0.000 0.443 109 K N -0.532 119.859 120.400 -0.015 0.000 2.057 109 K HA -0.096 4.221 4.320 -0.006 0.000 0.206 109 K C 2.279 178.887 176.600 0.014 0.000 1.050 109 K CA 1.359 57.652 56.287 0.009 0.000 0.935 109 K CB -0.178 32.312 32.500 -0.016 0.000 0.715 109 K HN 0.388 nan 8.250 nan 0.000 0.439 110 R N 0.319 120.802 120.500 -0.029 0.000 2.096 110 R HA -0.104 4.233 4.340 -0.006 0.000 0.235 110 R C 2.312 178.642 176.300 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 1.109 123.953 122.820 0.041 0.000 1.968 111 A HA -0.130 4.186 4.320 -0.006 0.000 0.217 111 A C 1.843 179.545 177.584 0.196 0.000 1.169 111 A CA 1.037 53.148 52.037 0.122 0.000 0.638 111 A CB -0.141 18.929 19.000 0.116 0.000 0.812 111 A HN 0.245 nan 8.150 nan 0.000 0.446 112 E N 0.035 120.323 120.200 0.147 0.000 2.107 112 E HA -0.154 4.192 4.350 -0.006 0.000 0.191 112 E C 1.229 177.912 176.600 0.138 0.000 0.982 112 E CA 1.109 57.598 56.400 0.149 0.000 0.809 112 E CB -0.209 29.563 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 4.454 4.640 -0.006 0.000 0.194 113 D C 1.794 178.175 176.300 0.135 0.000 0.990 113 D CA 0.981 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 4.371 4.550 -0.006 0.000 0.288 114 Y C 2.182 178.126 175.900 0.073 0.000 1.155 114 Y CA 1.052 59.185 58.100 0.055 0.000 1.203 114 Y CB -0.189 38.305 38.460 0.056 0.000 0.980 114 Y HN -0.039 nan 8.280 nan 0.000 0.530 115 L N 0.058 121.378 121.223 0.162 0.000 2.017 115 L HA -0.245 4.091 4.340 -0.006 0.000 0.208 115 L C 2.443 179.312 176.870 -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 -0.534 119.979 120.500 0.022 0.000 2.081 116 R HA -0.144 4.193 4.340 -0.006 0.000 0.235 116 R C 2.303 178.580 176.300 -0.037 0.000 1.131 116 R CA 1.330 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 4.115 4.320 -0.006 0.000 0.218 117 A C 2.195 179.689 177.584 -0.149 0.000 1.181 117 A CA 2.208 54.189 52.037 -0.094 0.000 0.627 117 A CB -0.954 17.995 19.000 -0.085 0.000 0.818 117 A HN 0.534 nan 8.150 nan 0.000 0.445 118 T N -3.993 110.406 114.554 -0.259 0.000 3.118 118 T HA 0.335 4.681 4.350 -0.006 0.000 0.260 118 T C 1.533 176.176 174.700 -0.095 0.000 1.139 118 T CA 1.119 63.086 62.100 -0.223 0.000 1.085 118 T CB -0.368 68.307 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 3.648 3.960 -0.006 0.000 0.265 119 G HA3 -0.308 3.648 3.960 -0.006 0.000 0.265 119 G C 0.834 175.739 174.900 0.009 0.000 0.979 119 G CA 0.529 45.619 45.100 -0.017 0.000 0.663 119 G HN 0.618 nan 8.290 nan 0.000 0.533 120 I N 0.174 120.752 120.570 0.014 0.000 2.454 120 I HA 0.229 4.395 4.170 -0.006 0.000 0.254 120 I C 1.537 177.703 176.117 0.082 0.000 1.156 120 I CA 1.436 62.773 61.300 0.062 0.000 1.433 120 I CB -0.378 37.677 38.000 0.093 0.000 1.082 120 I HN 0.718 nan 8.210 nan 0.000 0.432 121 A N 0.659 123.520 122.820 0.068 0.000 2.515 121 A HA 0.351 4.667 4.320 -0.006 0.000 0.292 121 A C -0.727 176.888 177.584 0.052 0.000 1.065 121 A CA -0.222 51.855 52.037 0.066 0.000 0.641 121 A CB 0.443 19.494 19.000 0.086 0.000 1.306 121 A HN 0.153 nan 8.150 nan 0.000 0.441 122 D N -0.987 119.440 120.400 0.044 0.000 2.423 122 D HA 0.259 4.895 4.640 -0.006 0.000 0.212 122 D C 0.578 176.910 176.300 0.054 0.000 1.060 122 D CA 1.225 55.251 54.000 0.043 0.000 0.872 122 D CB 0.342 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 -1.537 113.047 114.554 0.051 0.000 2.933 123 T HA 0.634 4.980 4.350 -0.006 0.000 0.305 123 T C -0.653 174.078 174.700 0.052 0.000 1.092 123 T CA -0.999 61.137 62.100 0.062 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 2.367 122.341 119.914 0.100 0.000 2.398 124 V HA 0.610 4.727 4.120 -0.006 0.000 0.286 124 V C -0.752 175.415 176.094 0.121 0.000 1.026 124 V CA -0.981 61.382 62.300 0.106 0.000 0.868 124 V CB 1.047 33.034 31.823 0.274 0.000 0.982 124 V HN 0.742 nan 8.190 nan 0.000 0.443 125 L N 5.059 126.253 121.223 -0.050 0.000 2.296 125 L HA 0.636 4.973 4.340 -0.006 0.000 0.286 125 L C -0.659 176.129 176.870 -0.136 0.000 1.023 125 L CA -0.242 54.586 54.840 -0.020 0.000 0.812 125 L CB 1.000 42.941 42.059 -0.197 0.000 1.223 125 L HN 0.515 nan 8.230 nan 0.000 0.421 126 F N 0.966 120.879 119.950 -0.062 0.000 2.507 126 F HA 0.690 5.214 4.527 -0.005 0.000 0.325 126 F C 0.646 176.415 175.800 -0.051 0.000 1.116 126 F CA -0.615 57.272 58.000 -0.188 0.000 0.930 126 F CB 2.475 41.197 39.000 -0.464 0.000 1.146 126 F HN 0.441 nan 8.300 nan 0.000 0.447 127 G N 4.358 113.208 108.800 0.083 0.000 3.712 127 G HA2 0.517 4.473 3.960 -0.006 0.000 0.327 127 G HA3 0.517 4.473 3.960 -0.006 0.000 0.327 127 G C -3.258 171.742 174.900 0.167 0.000 1.566 127 G CA -1.454 43.744 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 -0.269 62.912 63.100 0.135 0.000 0.794 128 P CB 1.524 33.339 31.700 0.192 0.000 0.955 129 E N 2.578 122.835 120.200 0.095 0.000 2.969 129 E HA 0.216 4.563 4.350 -0.006 0.000 0.213 129 E C -2.191 174.404 176.600 -0.008 0.000 1.107 129 E CA -1.861 54.578 56.400 0.064 0.000 1.007 129 E CB 0.474 30.238 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 -0.465 176.959 177.300 0.206 0.000 1.262 130 P CA -0.064 63.051 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 2.422 122.725 120.200 0.171 0.000 2.227 131 E HA 0.636 4.983 4.350 -0.006 0.000 0.268 131 E C -0.372 176.305 176.600 0.129 0.000 0.990 131 E CA -0.542 55.884 56.400 0.043 0.000 0.856 131 E CB 0.958 30.576 29.700 -0.137 0.000 1.159 131 E HN 0.473 nan 8.360 nan 0.000 0.401 132 F N -1.233 118.542 119.950 -0.291 0.000 2.789 132 F HA 0.651 5.175 4.527 -0.005 0.000 0.319 132 F C -1.615 173.811 175.800 -0.623 0.000 1.168 132 F CA -1.273 56.425 58.000 -0.503 0.000 0.934 132 F CB 0.953 39.388 39.000 -0.941 0.000 1.375 132 F HN 0.258 nan 8.300 nan 0.000 0.480 133 F N 1.447 121.224 119.950 -0.288 0.000 2.532 133 F HA 0.705 5.228 4.527 -0.006 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 -0.500 0.000 0.926 133 F CB 2.248 40.807 39.000 -0.735 0.000 1.168 133 F HN 0.333 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 4.842 4.340 -0.006 0.000 0.281 134 L C -0.972 175.863 176.870 -0.058 0.000 1.005 134 L CA -0.316 54.423 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 1.086 121.125 119.950 0.147 0.000 2.572 135 F HA 0.377 4.901 4.527 -0.006 0.000 0.342 135 F C 0.860 176.731 175.800 0.119 0.000 1.064 135 F CA -0.879 57.209 58.000 0.147 0.000 1.008 135 F CB 1.805 40.897 39.000 0.153 0.000 1.303 135 F HN 0.403 nan 8.300 nan 0.000 0.492 136 D N -0.596 120.014 120.400 0.351 0.000 2.379 136 D HA 0.057 4.694 4.640 -0.006 0.000 0.218 136 D C -0.685 175.721 176.300 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 41.346 40.800 0.184 0.000 1.019 136 D HN 0.447 nan 8.370 nan 0.000 0.503 137 D N -0.408 120.101 120.400 0.181 0.000 2.977 137 D HA 0.383 5.019 4.640 -0.006 0.000 0.220 137 D C -1.812 174.543 176.300 0.092 0.000 1.267 137 D CA -0.619 53.451 54.000 0.117 0.000 0.884 137 D CB 1.877 42.726 40.800 0.082 0.000 1.667 137 D HN -0.186 nan 8.370 nan 0.000 0.536 138 I N 2.649 123.276 120.570 0.096 0.000 2.512 138 I HA 0.566 4.732 4.170 -0.006 0.000 0.287 138 I C -1.587 174.552 176.117 0.037 0.000 1.069 138 I CA -0.169 61.191 61.300 0.100 0.000 1.056 138 I CB 1.329 39.475 38.000 0.244 0.000 1.229 138 I HN 0.438 nan 8.210 nan 0.000 0.429 139 R N 6.727 127.240 120.500 0.022 0.000 2.686 139 R HA 0.851 5.187 4.340 -0.006 0.000 0.283 139 R C -1.615 174.650 176.300 -0.057 0.000 0.978 139 R CA -0.549 55.497 56.100 -0.090 0.000 0.897 139 R CB 2.008 32.311 30.300 0.006 0.000 1.192 139 R HN 0.574 nan 8.270 nan 0.000 0.457 140 F N -1.365 118.463 119.950 -0.204 0.000 2.741 140 F HA 0.871 5.394 4.527 -0.006 0.000 0.311 140 F C -0.705 174.791 175.800 -0.506 0.000 1.149 140 F CA -1.069 56.617 58.000 -0.523 0.000 0.930 140 F CB 1.372 40.201 39.000 -0.286 0.000 1.312 140 F HN 0.660 nan 8.300 nan 0.000 0.450 141 G N -0.179 108.443 108.800 -0.298 0.000 2.387 141 G HA2 0.784 4.740 3.960 -0.006 0.000 0.294 141 G HA3 0.784 4.740 3.960 -0.006 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 1.838 nan 8.290 nan 0.000 0.546 142 A N -0.186 122.664 122.820 0.051 0.000 2.465 142 A HA 0.975 5.291 4.320 -0.006 0.000 0.292 142 A C -0.163 177.449 177.584 0.046 0.000 1.041 142 A CA 0.380 52.444 52.037 0.044 0.000 0.718 142 A CB 1.390 20.407 19.000 0.027 0.000 1.266 142 A HN 2.359 nan 8.150 nan 0.000 0.403 143 S N 1.627 117.353 115.700 0.044 0.000 2.720 143 S HA 0.591 5.058 4.470 -0.006 0.000 0.287 143 S C 0.901 175.521 174.600 0.034 0.000 1.168 143 S CA -0.019 58.202 58.200 0.035 0.000 0.832 143 S CB 0.616 63.834 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 -0.177 3.990 4.170 -0.006 0.000 0.248 144 I C 2.023 178.161 176.117 0.035 0.000 1.111 144 I CA 2.161 63.482 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 4.867 4.470 -0.006 0.000 0.220 145 S C 0.692 175.275 174.600 -0.028 0.000 0.967 145 S CA 0.128 58.329 58.200 0.001 0.000 0.920 145 S CB 0.208 63.401 63.200 -0.011 0.000 0.773 145 S HN 0.687 nan 8.310 nan 0.000 0.529 146 G N -0.006 108.786 108.800 -0.013 0.000 2.327 146 G HA2 0.455 4.412 3.960 -0.006 0.000 0.291 146 G HA3 0.455 4.412 3.960 -0.006 0.000 0.291 146 G C -1.520 173.386 174.900 0.010 0.000 1.290 146 G CA -0.286 44.787 45.100 -0.045 0.000 0.857 146 G HN 0.843 nan 8.290 nan 0.000 0.520 147 S N -0.436 115.270 115.700 0.009 0.000 2.596 147 S HA 0.917 5.384 4.470 -0.006 0.000 0.270 147 S C -1.083 173.578 174.600 0.101 0.000 1.155 147 S CA -0.429 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 -1.654 117.393 119.070 -0.038 0.000 3.005 148 H HA 0.741 5.293 4.556 -0.006 0.000 0.311 148 H C -2.303 173.031 175.328 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 30.605 29.762 -0.059 0.000 1.894 148 H HN 0.959 nan 8.280 nan 0.000 0.520 149 V N 1.073 120.961 119.914 -0.043 0.000 2.777 149 V HA 0.778 4.895 4.120 -0.006 0.000 0.306 149 V C -1.393 174.700 176.094 -0.002 0.000 1.112 149 V CA 0.230 62.506 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 5.170 4.320 -0.006 0.000 0.295 150 A C -0.967 176.547 177.584 -0.118 0.000 1.121 150 A CA -0.471 51.528 52.037 -0.064 0.000 0.742 150 A CB 0.968 19.963 19.000 -0.009 0.000 1.181 150 A HN 0.846 nan 8.150 nan 0.000 0.454 151 I N 1.611 122.029 120.570 -0.254 0.000 2.437 151 I HA 0.499 4.665 4.170 -0.006 0.000 0.298 151 I C -0.698 175.305 176.117 -0.190 0.000 0.984 151 I CA -0.289 60.794 61.300 -0.362 0.000 1.214 151 I CB 1.994 39.626 38.000 -0.613 0.000 1.365 151 I HN 0.617 nan 8.210 nan 0.000 0.469 152 D N 3.650 124.010 120.400 -0.066 0.000 2.927 152 D HA 0.444 5.080 4.640 -0.006 0.000 0.219 152 D C -1.804 174.640 176.300 0.240 0.000 1.248 152 D CA -0.269 53.883 54.000 0.254 0.000 0.861 152 D CB 2.106 43.029 40.800 0.204 0.000 1.677 152 D HN 0.524 nan 8.370 nan 0.000 0.511 153 D N 2.113 122.686 120.400 0.288 0.000 2.655 153 D HA 0.218 4.854 4.640 -0.006 0.000 0.229 153 D C 0.478 176.829 176.300 0.084 0.000 1.229 153 D CA -0.629 53.501 54.000 0.217 0.000 0.807 153 D CB 1.533 42.532 40.800 0.331 0.000 1.514 153 D HN 0.229 nan 8.370 nan 0.000 0.444 154 I N 1.836 122.468 120.570 0.103 0.000 2.423 154 I HA -0.130 4.036 4.170 -0.006 0.000 0.254 154 I C 1.378 177.466 176.117 -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 38.034 38.000 0.028 0.000 1.079 154 I HN 0.507 nan 8.210 nan 0.000 0.431 155 E N 0.141 120.318 120.200 -0.040 0.000 2.385 155 E HA 0.108 4.455 4.350 -0.006 0.000 0.194 155 E C 1.217 177.667 176.600 -0.250 0.000 1.013 155 E CA 0.339 56.696 56.400 -0.071 0.000 0.866 155 E CB -0.193 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 1.093 109.576 108.800 -0.527 0.000 2.202 156 G HA2 0.060 4.016 3.960 -0.006 0.000 0.251 156 G HA3 0.060 4.016 3.960 -0.006 0.000 0.251 156 G C 0.977 175.257 174.900 -1.034 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 3.061 125.518 122.820 -0.604 0.000 2.024 157 A HA -0.134 4.183 4.320 -0.006 0.000 0.220 157 A C 1.943 179.467 177.584 -0.101 0.000 1.164 157 A CA 1.807 53.715 52.037 -0.214 0.000 0.643 157 A CB -0.593 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 -0.322 121.008 121.300 0.050 0.000 2.525 158 W HA 0.038 4.694 4.660 -0.006 0.000 0.259 158 W C 0.895 177.442 176.519 0.047 0.000 1.253 158 W CA 0.659 58.026 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 0.975 119.594 118.700 -0.136 0.000 2.398 159 N HA -0.080 4.656 4.740 -0.006 0.000 0.188 159 N C 1.698 177.255 175.510 0.079 0.000 1.122 159 N CA 1.171 54.239 53.050 0.030 0.000 0.866 159 N CB -0.175 38.321 38.487 0.015 0.000 0.970 159 N HN 0.401 nan 8.380 nan 0.000 0.462 160 S N -0.220 115.497 115.700 0.029 0.000 2.440 160 S HA -0.119 4.348 4.470 -0.006 0.000 0.238 160 S C 1.840 176.472 174.600 0.054 0.000 1.010 160 S CA 1.319 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 -0.266 115.479 115.700 0.076 0.000 2.524 161 S HA 0.197 4.664 4.470 -0.006 0.000 0.215 161 S C 0.546 175.185 174.600 0.064 0.000 0.986 161 S CA -0.367 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 3.734 118.338 114.554 0.084 0.000 2.916 162 T HA 0.194 4.540 4.350 -0.006 0.000 0.303 162 T C -0.120 174.572 174.700 -0.013 0.000 1.025 162 T CA 0.103 62.200 62.100 -0.006 0.000 1.142 162 T CB 0.508 69.316 68.868 -0.100 0.000 0.947 162 T HN 0.277 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 4.641 4.320 -0.006 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 0.473 120.777 120.300 0.005 0.000 2.549 164 Y HA 0.030 4.576 4.550 -0.006 0.000 0.339 164 Y C 1.532 177.435 175.900 0.005 0.000 1.053 164 Y CA -0.541 57.562 58.100 0.007 0.000 1.105 164 Y CB 1.550 40.013 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 4.366 4.350 -0.006 0.000 0.196 165 E C 0.941 177.591 176.600 0.083 0.000 1.028 165 E CA 0.926 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 0.563 109.422 108.800 0.099 0.000 3.651 166 G HA2 0.473 4.430 3.960 -0.006 0.000 0.279 166 G HA3 0.473 4.430 3.960 -0.006 0.000 0.279 166 G C 0.317 175.247 174.900 0.050 0.000 1.024 166 G CA -0.088 45.046 45.100 0.056 0.000 0.813 166 G HN 0.532 nan 8.290 nan 0.000 0.518 167 G N 0.192 109.043 108.800 0.086 0.000 2.788 167 G HA2 -0.141 3.815 3.960 -0.006 0.000 0.686 167 G HA3 -0.141 3.815 3.960 -0.006 0.000 0.686 167 G C -0.832 174.101 174.900 0.055 0.000 1.147 167 G CA -0.690 44.451 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 0.262 4.998 4.740 -0.006 0.000 0.265 168 N C 1.344 176.799 175.510 -0.092 0.000 1.100 168 N CA -0.543 52.508 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 2.518 122.812 120.400 -0.176 0.000 2.305 169 K HA 0.092 4.409 4.320 -0.006 0.000 0.199 169 K C 1.072 177.540 176.600 -0.221 0.000 1.047 169 K CA 0.722 56.923 56.287 -0.143 0.000 0.976 169 K CB -0.334 32.104 32.500 -0.103 0.000 0.765 169 K HN 0.824 nan 8.250 nan 0.000 0.474 170 G N 2.003 110.672 108.800 -0.218 0.000 2.168 170 G HA2 -0.239 3.718 3.960 -0.006 0.000 0.263 170 G HA3 -0.239 3.718 3.960 -0.006 0.000 0.263 170 G C -0.178 174.525 174.900 -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 0.961 119.996 119.070 -0.058 0.000 2.818 171 H HA 0.420 4.972 4.556 -0.006 0.000 0.269 171 H C 1.011 176.305 175.328 -0.056 0.000 1.277 171 H CA 0.281 56.301 56.048 -0.048 0.000 1.290 171 H CB 0.196 29.934 29.762 -0.040 0.000 1.479 171 H HN 0.753 nan 8.280 nan 0.000 0.507 172 R N 2.001 122.516 120.500 0.025 0.000 2.771 172 R HA 0.510 4.847 4.340 -0.006 0.000 0.274 172 R C -3.111 173.176 176.300 -0.023 0.000 0.987 172 R CA -2.145 53.945 56.100 -0.017 0.000 0.908 172 R CB 1.432 31.691 30.300 -0.069 0.000 1.213 172 R HN 0.169 nan 8.270 nan 0.000 0.468 173 P HA 0.071 nan 4.420 nan 0.000 0.271 173 P C -0.058 177.227 177.300 -0.024 0.000 1.226 173 P CA 0.083 63.154 63.100 -0.047 0.000 0.765 173 P CB 1.134 32.773 31.700 -0.101 0.000 0.835 174 G N 2.476 111.273 108.800 -0.006 0.000 2.653 174 G HA2 0.253 4.210 3.960 -0.006 0.000 0.265 174 G HA3 0.253 4.210 3.960 -0.006 0.000 0.265 174 G C -0.253 174.665 174.900 0.030 0.000 1.237 174 G CA -0.665 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 0.059 4.175 4.120 -0.006 0.000 0.301 175 V C 1.126 177.239 176.094 0.033 0.000 1.026 175 V CA 0.791 63.127 62.300 0.060 0.000 1.137 175 V CB 0.563 32.422 31.823 0.060 0.000 0.917 175 V HN 0.967 nan 8.190 nan 0.000 0.484 176 K N 2.686 123.107 120.400 0.036 0.000 3.274 176 K HA -0.199 4.118 4.320 -0.006 0.000 0.300 176 K C 1.125 177.725 176.600 -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 -0.477 108.335 108.800 0.020 0.000 3.519 177 G HA2 0.272 4.228 3.960 -0.006 0.000 0.269 177 G HA3 0.272 4.228 3.960 -0.006 0.000 0.269 177 G C 0.827 175.736 174.900 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 -0.099 108.712 108.800 0.018 0.000 3.262 178 G HA2 0.118 4.074 3.960 -0.006 0.000 0.228 178 G HA3 0.118 4.074 3.960 -0.006 0.000 0.228 178 G C -0.288 174.630 174.900 0.029 0.000 1.197 178 G CA -0.314 44.705 45.100 -0.136 0.000 0.819 178 G HN 0.238 nan 8.290 nan 0.000 0.531 179 Y N 0.855 121.109 120.300 -0.076 0.000 2.425 179 Y HA 0.408 4.954 4.550 -0.006 0.000 0.347 179 Y C 0.467 176.398 175.900 0.052 0.000 0.976 179 Y CA -1.950 56.109 58.100 -0.069 0.000 1.190 179 Y CB -0.021 38.282 38.460 -0.263 0.000 1.136 179 Y HN 0.237 nan 8.280 nan 0.000 0.517 180 F N 2.061 121.908 119.950 -0.171 0.000 2.935 180 F HA -0.270 4.253 4.527 -0.006 0.000 0.317 180 F C -1.577 174.151 175.800 -0.120 0.000 0.699 180 F CA -0.244 57.633 58.000 -0.205 0.000 1.127 180 F CB -2.620 36.184 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 0.184 177.475 177.300 -0.014 0.000 1.187 181 P CA 0.214 63.318 63.100 0.007 0.000 0.766 181 P CB 0.680 32.365 31.700 -0.025 0.000 0.820 182 V N 1.982 121.878 119.914 -0.029 0.000 3.133 182 V HA 0.366 4.483 4.120 -0.006 0.000 0.305 182 V C -2.251 173.818 176.094 -0.041 0.000 1.084 182 V CA -2.121 60.155 62.300 -0.040 0.000 1.089 182 V CB -0.566 31.227 31.823 -0.049 0.000 1.073 182 V HN 0.390 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 -0.857 62.227 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 0.980 178.285 177.300 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 -0.006 0.000 0.999 185 V N 0.799 120.704 119.914 -0.015 0.000 2.343 185 V HA -0.147 3.969 4.120 -0.006 0.000 0.247 185 V C 1.201 177.285 176.094 -0.016 0.000 1.051 185 V CA 1.848 64.148 62.300 0.001 0.000 1.036 185 V CB -1.085 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 -0.116 120.277 120.400 -0.013 0.000 2.347 186 D HA 0.118 4.754 4.640 -0.006 0.000 0.235 186 D C 1.019 177.364 176.300 0.074 0.000 1.149 186 D CA 0.501 54.528 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 2.228 117.988 115.700 0.101 0.000 2.575 187 S HA 0.223 4.690 4.470 -0.006 0.000 0.215 187 S C 1.118 175.758 174.600 0.066 0.000 0.966 187 S CA -0.012 58.231 58.200 0.072 0.000 0.911 187 S CB 0.355 63.594 63.200 0.064 0.000 0.780 187 S HN 0.391 nan 8.310 nan 0.000 0.514 188 A N 0.603 123.464 122.820 0.067 0.000 2.574 188 A HA 0.463 4.780 4.320 -0.006 0.000 0.283 188 A C 1.627 179.186 177.584 -0.042 0.000 1.270 188 A CA -0.157 51.877 52.037 -0.005 0.000 0.945 188 A CB -0.065 18.897 19.000 -0.062 0.000 1.127 188 A HN 0.393 nan 8.150 nan 0.000 0.522 189 Q N 1.038 120.848 119.800 0.017 0.000 1.993 189 Q HA -0.188 4.149 4.340 -0.006 0.000 0.202 189 Q C 1.153 177.143 176.000 -0.017 0.000 0.984 189 Q CA 2.470 58.295 55.803 0.036 0.000 0.837 189 Q CB -0.166 28.618 28.738 0.077 0.000 0.902 189 Q HN 0.592 nan 8.270 nan 0.000 0.423 190 D N -0.170 120.245 120.400 0.026 0.000 2.123 190 D HA -0.158 4.479 4.640 -0.006 0.000 0.196 190 D C 1.958 178.233 176.300 -0.041 0.000 0.992 190 D CA 1.567 55.604 54.000 0.062 0.000 0.833 190 D CB -0.168 40.732 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 3.928 4.170 -0.006 0.000 0.240 191 I C 2.622 178.466 176.117 -0.454 0.000 1.078 191 I CA 1.033 61.986 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 4.222 4.340 -0.006 0.000 0.234 192 R C 2.576 178.563 176.300 -0.522 0.000 1.134 192 R CA 1.778 57.554 56.100 -0.539 0.000 0.952 192 R CB -0.491 29.283 30.300 -0.878 0.000 0.850 192 R HN 0.275 nan 8.270 nan 0.000 0.433 193 S N 0.713 116.161 115.700 -0.420 0.000 2.382 193 S HA -0.128 4.338 4.470 -0.006 0.000 0.228 193 S C 1.722 176.286 174.600 -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 1.195 121.343 120.200 -0.085 0.000 2.077 194 E HA -0.078 4.269 4.350 -0.006 0.000 0.193 194 E C 2.002 178.560 176.600 -0.070 0.000 0.989 194 E CA 0.993 57.376 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 0.549 nan 8.360 nan 0.000 0.452 195 M N -0.360 119.144 119.600 -0.160 0.000 2.149 195 M HA -0.213 4.263 4.480 -0.006 0.000 0.261 195 M C 2.622 178.854 176.300 -0.112 0.000 1.064 195 M CA 1.179 56.381 55.300 -0.164 0.000 1.102 195 M CB -0.384 32.064 32.600 -0.253 0.000 1.369 195 M HN 0.165 nan 8.290 nan 0.000 0.408 196 C N 0.349 119.602 119.300 -0.078 0.000 2.453 196 C HA -0.096 4.361 4.460 -0.006 0.000 0.277 196 C C 2.669 177.658 174.990 -0.002 0.000 1.262 196 C CA 0.564 59.576 59.018 -0.010 0.000 1.718 196 C CB -1.080 26.699 27.740 0.066 0.000 2.031 196 C HN 0.529 nan 8.230 nan 0.000 0.480 197 L N 0.611 121.833 121.223 -0.001 0.000 2.012 197 L HA -0.154 4.182 4.340 -0.006 0.000 0.210 197 L C 2.564 179.423 176.870 -0.018 0.000 1.073 197 L CA 1.355 56.196 54.840 0.000 0.000 0.748 197 L CB -0.920 41.144 42.059 0.008 0.000 0.891 197 L HN 0.220 nan 8.230 nan 0.000 0.431 198 V N -0.559 119.335 119.914 -0.034 0.000 2.358 198 V HA -0.289 3.827 4.120 -0.006 0.000 0.246 198 V C 2.514 178.579 176.094 -0.048 0.000 1.047 198 V CA 1.751 64.013 62.300 -0.064 0.000 1.035 198 V CB -0.434 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 -0.479 119.102 119.600 -0.033 0.000 2.108 199 M HA -0.234 4.242 4.480 -0.006 0.000 0.261 199 M C 2.271 178.573 176.300 0.005 0.000 1.066 199 M CA 1.966 57.260 55.300 -0.010 0.000 1.107 199 M CB -0.526 32.066 32.600 -0.013 0.000 1.356 199 M HN 0.395 nan 8.290 nan 0.000 0.406 200 E N -0.018 120.183 120.200 0.002 0.000 2.106 200 E HA -0.217 4.130 4.350 -0.006 0.000 0.192 200 E C 1.914 178.512 176.600 -0.004 0.000 0.984 200 E CA 1.018 57.421 56.400 0.005 0.000 0.806 200 E CB -0.163 29.542 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 4.316 4.340 -0.006 0.000 0.210 201 Q C 1.394 177.376 176.000 -0.030 0.000 0.972 201 Q CA 0.728 56.515 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 -1.302 118.285 119.600 -0.022 0.000 2.475 202 M HA 0.212 4.689 4.480 -0.006 0.000 0.283 202 M C 0.540 176.845 176.300 0.010 0.000 1.165 202 M CA 0.276 55.569 55.300 -0.012 0.000 0.976 202 M CB 1.132 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 0.678 109.484 108.800 0.010 0.000 2.194 203 G HA2 -0.208 3.749 3.960 -0.006 0.000 0.236 203 G HA3 -0.208 3.749 3.960 -0.006 0.000 0.236 203 G C -0.158 174.749 174.900 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 0.571 121.807 121.223 0.023 0.000 2.456 204 L HA 0.693 5.030 4.340 -0.006 0.000 0.257 204 L C 0.658 177.537 176.870 0.015 0.000 1.162 204 L CA -0.568 54.290 54.840 0.030 0.000 0.808 204 L CB 1.683 43.784 42.059 0.071 0.000 1.136 204 L HN -0.007 nan 8.230 nan 0.000 0.466 205 V N 2.204 122.122 119.914 0.006 0.000 2.407 205 V HA 0.370 4.486 4.120 -0.006 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 1.829 33.625 31.823 -0.045 0.000 0.996 205 V HN 0.403 nan 8.190 nan 0.000 0.426 206 V N 4.525 124.464 119.914 0.041 0.000 2.498 206 V HA 0.274 4.391 4.120 -0.006 0.000 0.279 206 V C 0.909 177.037 176.094 0.057 0.000 1.048 206 V CA 0.049 62.391 62.300 0.069 0.000 0.967 206 V CB 1.534 33.404 31.823 0.078 0.000 0.988 206 V HN 0.992 nan 8.190 nan 0.000 0.473 207 E N 2.482 122.726 120.200 0.075 0.000 2.290 207 E HA 0.512 4.859 4.350 -0.006 0.000 0.197 207 E C 0.383 177.019 176.600 0.060 0.000 0.948 207 E CA 0.757 57.194 56.400 0.061 0.000 0.895 207 E CB 0.883 30.625 29.700 0.069 0.000 0.865 207 E HN 0.878 nan 8.360 nan 0.000 0.486 208 A N 0.127 123.004 122.820 0.095 0.000 2.567 208 A HA 0.516 4.833 4.320 -0.006 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 -0.456 118.664 119.070 0.084 0.000 2.974 209 H HA 0.888 5.440 4.556 -0.006 0.000 0.366 209 H C -0.952 174.400 175.328 0.040 0.000 1.155 209 H CA -0.190 55.870 56.048 0.019 0.000 1.186 209 H CB 0.987 30.737 29.762 -0.020 0.000 1.799 209 H HN 1.456 nan 8.280 nan 0.000 0.541 210 H N -0.789 118.410 119.070 0.215 0.000 2.987 210 H HA 0.336 4.889 4.556 -0.006 0.000 0.316 210 H C -1.457 173.962 175.328 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 4.828 4.556 -0.006 0.000 0.363 211 H C -0.032 175.587 175.328 0.484 0.000 1.148 211 H CA -0.107 56.052 56.048 0.184 0.000 1.401 211 H CB 0.863 30.737 29.762 0.187 0.000 1.461 211 H HN 0.577 nan 8.280 nan 0.000 0.588 212 E N 1.964 122.375 120.200 0.352 0.000 2.601 212 E HA 0.079 4.426 4.350 -0.006 0.000 0.250 212 E C 1.299 178.080 176.600 0.302 0.000 1.099 212 E CA -0.434 56.172 56.400 0.343 0.000 0.968 212 E CB 1.433 31.051 29.700 -0.137 0.000 1.290 212 E HN 0.498 nan 8.360 nan 0.000 0.505 213 V N 0.765 120.555 119.914 -0.207 0.000 2.343 213 V HA -0.155 3.961 4.120 -0.006 0.000 0.247 213 V C 1.148 177.249 176.094 0.012 0.000 1.051 213 V CA 1.782 63.956 62.300 -0.209 0.000 1.036 213 V CB -0.702 30.905 31.823 -0.359 0.000 0.654 213 V HN 0.616 nan 8.190 nan 0.000 0.451 214 A N -0.073 122.775 122.820 0.046 0.000 2.425 214 A HA 0.365 4.682 4.320 -0.006 0.000 0.242 214 A C 0.684 178.434 177.584 0.277 0.000 1.077 214 A CA 0.650 52.801 52.037 0.190 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 0.044 114.754 114.554 0.261 0.000 2.729 215 T HA 0.423 4.769 4.350 -0.006 0.000 0.298 215 T C 1.023 175.916 174.700 0.321 0.000 1.013 215 T CA 1.153 63.379 62.100 0.209 0.000 0.957 215 T CB 0.130 69.055 68.868 0.094 0.000 1.130 215 T HN 2.377 nan 8.240 nan 0.000 0.526 216 A N -0.449 122.476 122.820 0.174 0.000 2.822 216 A HA 0.099 4.416 4.320 -0.006 0.000 0.287 216 A C 1.392 179.279 177.584 0.504 0.000 1.479 216 A CA 1.424 53.628 52.037 0.279 0.000 0.779 216 A CB -2.329 16.908 19.000 0.396 0.000 1.022 216 A HN 2.599 nan 8.150 nan 0.000 0.532 217 G N -1.989 107.005 108.800 0.322 0.000 2.171 217 G HA2 -0.150 3.807 3.960 -0.006 0.000 0.238 217 G HA3 -0.150 3.807 3.960 -0.006 0.000 0.238 217 G C -0.155 174.576 174.900 -0.281 0.000 1.039 217 G CA 0.898 46.041 45.100 0.072 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 0.525 4.861 4.340 -0.006 0.000 0.260 218 Q C 0.334 175.736 176.000 -0.997 0.000 0.965 218 Q CA 0.093 55.250 55.803 -1.077 0.000 0.898 218 Q CB 0.331 28.407 28.738 -1.104 0.000 1.196 218 Q HN 0.595 nan 8.270 nan 0.000 0.402 219 N N 1.994 120.009 118.700 -1.141 0.000 2.647 219 N HA 0.451 5.188 4.740 -0.006 0.000 0.266 219 N C -1.863 172.909 175.510 -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 -1.038 0.000 1.513 219 N HN 0.509 nan 8.380 nan 0.000 0.505 220 E N 0.330 120.035 120.200 -0.825 0.000 2.335 220 E HA 0.454 4.800 4.350 -0.006 0.000 0.280 220 E C -1.970 174.515 176.600 -0.192 0.000 0.918 220 E CA -0.561 55.544 56.400 -0.492 0.000 0.765 220 E CB 1.883 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 2.672 122.707 119.914 0.201 0.000 2.376 221 V HA 0.551 4.668 4.120 -0.006 0.000 0.287 221 V C -0.224 176.083 176.094 0.355 0.000 1.015 221 V CA -0.571 61.881 62.300 0.253 0.000 0.834 221 V CB 1.222 33.166 31.823 0.203 0.000 1.001 221 V HN 0.746 nan 8.190 nan 0.000 0.428 222 A N 4.207 127.175 122.820 0.247 0.000 2.309 222 A HA 0.709 5.026 4.320 -0.006 0.000 0.290 222 A C 0.558 178.259 177.584 0.196 0.000 1.206 222 A CA -0.163 52.007 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 0.486 115.150 114.554 0.183 0.000 2.940 223 T HA 0.627 4.974 4.350 -0.006 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 70.113 68.868 0.174 0.000 1.079 223 T HN 0.751 nan 8.240 nan 0.000 0.496 224 R N 0.835 121.350 120.500 0.026 0.000 2.594 224 R HA 0.414 4.750 4.340 -0.006 0.000 0.272 224 R C 0.312 176.556 176.300 -0.094 0.000 1.074 224 R CA -0.805 55.270 56.100 -0.042 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 1.839 121.790 119.950 0.003 0.000 2.579 225 F HA 0.305 4.829 4.527 -0.006 0.000 0.311 225 F C 0.047 175.861 175.800 0.023 0.000 1.272 225 F CA -0.565 57.438 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 -1.986 116.811 118.700 0.162 0.000 3.501 226 N HA 0.136 4.873 4.740 -0.006 0.000 0.235 226 N C -1.575 174.071 175.510 0.228 0.000 1.442 226 N CA 0.042 53.133 53.050 0.069 0.000 0.872 226 N CB 1.154 39.631 38.487 -0.016 0.000 1.414 226 N HN 1.026 nan 8.380 nan 0.000 0.485 227 T N -0.738 113.916 114.554 0.167 0.000 2.932 227 T HA 0.102 4.449 4.350 -0.006 0.000 0.312 227 T C 1.928 176.741 174.700 0.188 0.000 1.071 227 T CA 0.042 62.249 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 1.785 121.517 119.600 0.220 0.000 2.226 228 M HA -0.232 4.245 4.480 -0.006 0.000 0.257 228 M C 2.190 178.562 176.300 0.121 0.000 1.070 228 M CA 2.752 58.122 55.300 0.116 0.000 1.087 228 M CB -1.053 31.601 32.600 0.090 0.000 1.278 228 M HN 0.908 nan 8.290 nan 0.000 0.426 229 T N -0.126 114.517 114.554 0.147 0.000 2.746 229 T HA -0.194 4.152 4.350 -0.006 0.000 0.267 229 T C 1.686 176.496 174.700 0.184 0.000 1.039 229 T CA 1.796 64.013 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 4.179 4.320 -0.006 0.000 0.206 230 K C 2.310 178.971 176.600 0.103 0.000 1.049 230 K CA 1.205 57.561 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 -0.009 4.307 4.320 -0.006 0.000 0.205 231 K C 1.673 178.353 176.600 0.134 0.000 1.050 231 K CA 1.487 57.862 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 0.703 123.554 122.820 0.052 0.000 1.969 232 A HA -0.137 4.180 4.320 -0.006 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 -0.443 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 0.020 120.364 120.400 -0.093 0.000 2.097 233 D HA -0.127 4.510 4.640 -0.006 0.000 0.195 233 D C 1.924 178.231 176.300 0.011 0.000 0.989 233 D CA 1.425 55.458 54.000 0.054 0.000 0.827 233 D CB -0.440 40.439 40.800 0.130 0.000 0.966 233 D HN 0.615 nan 8.370 nan 0.000 0.456 234 E N 0.216 120.430 120.200 0.024 0.000 2.118 234 E HA -0.154 4.193 4.350 -0.006 0.000 0.195 234 E C 2.139 178.764 176.600 0.042 0.000 0.992 234 E CA 0.404 56.833 56.400 0.048 0.000 0.804 234 E CB 0.053 29.790 29.700 0.061 0.000 0.741 234 E HN 0.251 nan 8.360 nan 0.000 0.458 235 I N 1.427 121.969 120.570 -0.047 0.000 2.226 235 I HA -0.244 3.922 4.170 -0.006 0.000 0.245 235 I C 2.379 178.439 176.117 -0.094 0.000 1.100 235 I CA 1.328 62.554 61.300 -0.124 0.000 1.374 235 I CB -0.890 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 0.210 119.950 119.800 -0.099 0.000 2.124 236 Q HA -0.111 4.226 4.340 -0.006 0.000 0.202 236 Q C 2.371 178.399 176.000 0.047 0.000 0.977 236 Q CA 1.343 57.121 55.803 -0.042 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 -0.232 120.380 120.570 0.070 0.000 2.252 237 I HA -0.280 3.886 4.170 -0.006 0.000 0.245 237 I C 2.298 178.520 176.117 0.174 0.000 1.102 237 I CA 0.994 62.367 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 2.157 122.454 120.300 -0.006 0.000 2.070 238 Y HA -0.314 4.232 4.550 -0.006 0.000 0.280 238 Y C 2.521 178.368 175.900 -0.088 0.000 1.148 238 Y CA 1.790 59.869 58.100 -0.035 0.000 1.125 238 Y CB -0.234 38.194 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 4.043 4.320 -0.006 0.000 0.207 239 K C 2.021 178.622 176.600 0.003 0.000 1.048 239 K CA 1.838 58.031 56.287 -0.158 0.000 0.930 239 K CB -0.646 31.632 32.500 -0.370 0.000 0.716 239 K HN 0.428 nan 8.250 nan 0.000 0.444 240 Y N 1.492 121.787 120.300 -0.009 0.000 2.114 240 Y HA -0.261 4.286 4.550 -0.006 0.000 0.284 240 Y C 2.035 177.936 175.900 0.002 0.000 1.143 240 Y CA 1.194 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 -0.245 nan 8.280 nan 0.000 0.499 241 V N -0.936 118.986 119.914 0.012 0.000 2.295 241 V HA -0.314 3.802 4.120 -0.006 0.000 0.246 241 V C 2.386 178.341 176.094 -0.231 0.000 1.049 241 V CA 1.730 64.016 62.300 -0.024 0.000 1.024 241 V CB -0.955 30.870 31.823 0.003 0.000 0.648 241 V HN 0.340 nan 8.190 nan 0.000 0.447 242 V N -0.334 119.365 119.914 -0.358 0.000 2.255 242 V HA -0.339 3.778 4.120 -0.006 0.000 0.247 242 V C 2.252 178.104 176.094 -0.404 0.000 1.051 242 V CA 2.545 64.519 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 -0.029 118.883 119.070 -0.262 0.000 2.319 243 H HA -0.186 4.366 4.556 -0.006 0.000 0.297 243 H C 2.306 177.428 175.328 -0.344 0.000 1.097 243 H CA 2.120 58.027 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 -0.523 117.893 118.700 -0.472 0.000 2.300 244 N HA -0.088 4.649 4.740 -0.006 0.000 0.179 244 N C 1.700 176.858 175.510 -0.586 0.000 1.016 244 N CA 0.632 53.197 53.050 -0.809 0.000 0.876 244 N CB 0.244 37.632 38.487 -1.831 0.000 0.979 244 N HN 0.042 nan 8.380 nan 0.000 0.432 245 V N 0.757 120.454 119.914 -0.362 0.000 2.453 245 V HA -0.110 4.007 4.120 -0.006 0.000 0.247 245 V C 2.243 178.287 176.094 -0.084 0.000 1.048 245 V CA 1.653 63.896 62.300 -0.095 0.000 1.049 245 V CB -0.830 30.925 31.823 -0.113 0.000 0.672 245 V HN 0.324 nan 8.190 nan 0.000 0.457 246 A N -0.257 122.465 122.820 -0.162 0.000 1.865 246 A HA -0.333 3.983 4.320 -0.006 0.000 0.217 246 A C 2.102 179.711 177.584 0.042 0.000 1.191 246 A CA 2.518 54.499 52.037 -0.092 0.000 0.623 246 A CB -0.926 18.013 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 4.467 4.556 -0.006 0.000 0.299 247 H C 2.220 177.557 175.328 0.015 0.000 1.092 247 H CA 2.045 58.066 56.048 -0.044 0.000 1.302 247 H CB -0.126 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 -0.603 119.953 120.500 0.093 0.000 2.241 248 R HA -0.112 4.225 4.340 -0.006 0.000 0.224 248 R C 0.812 177.196 176.300 0.141 0.000 1.101 248 R CA 1.204 57.371 56.100 0.113 0.000 0.995 248 R CB -0.205 30.213 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 4.737 4.527 -0.006 0.000 0.303 249 F C 1.303 177.067 175.800 -0.059 0.000 1.092 249 F CA 0.270 58.240 58.000 -0.049 0.000 1.305 249 F CB 1.113 40.094 39.000 -0.032 0.000 1.054 249 F HN 0.201 nan 8.300 nan 0.000 0.565 250 G N 0.906 109.729 108.800 0.039 0.000 2.137 250 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.237 250 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.237 250 G C 0.180 175.102 174.900 0.037 0.000 1.002 250 G CA -0.130 44.961 45.100 -0.014 0.000 0.702 250 G HN 0.172 nan 8.290 nan 0.000 0.515 251 K N -0.767 119.668 120.400 0.058 0.000 2.312 251 K HA 0.853 5.169 4.320 -0.006 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 1.506 34.050 32.500 0.073 0.000 1.297 251 K HN 0.300 nan 8.250 nan 0.000 0.498 252 T N -0.540 114.085 114.554 0.117 0.000 3.011 252 T HA 0.613 4.960 4.350 -0.006 0.000 0.303 252 T C -1.610 173.138 174.700 0.079 0.000 0.997 252 T CA -0.539 61.643 62.100 0.137 0.000 1.007 252 T CB 0.907 69.888 68.868 0.190 0.000 1.017 252 T HN 0.587 nan 8.240 nan 0.000 0.443 253 A N 3.317 126.172 122.820 0.057 0.000 2.312 253 A HA 0.848 5.164 4.320 -0.006 0.000 0.328 253 A C 0.169 177.758 177.584 0.010 0.000 1.158 253 A CA -0.662 51.333 52.037 -0.071 0.000 0.821 253 A CB 1.613 20.459 19.000 -0.258 0.000 1.170 253 A HN 0.846 nan 8.150 nan 0.000 0.490 254 T N 0.301 114.767 114.554 -0.147 0.000 2.912 254 T HA 0.578 4.925 4.350 -0.006 0.000 0.299 254 T C -0.889 173.715 174.700 -0.160 0.000 1.052 254 T CA -0.251 61.851 62.100 0.004 0.000 0.996 254 T CB 0.429 69.363 68.868 0.110 0.000 1.070 254 T HN 0.368 nan 8.240 nan 0.000 0.465 255 F N 2.396 122.446 119.950 0.167 0.000 2.639 255 F HA 0.462 4.985 4.527 -0.006 0.000 0.302 255 F C 1.192 177.082 175.800 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 1.578 121.332 119.600 0.256 0.000 2.245 256 M HA -0.026 4.450 4.480 -0.006 0.000 0.335 256 M C -1.242 175.176 176.300 0.197 0.000 1.155 256 M CA -0.788 54.623 55.300 0.186 0.000 1.055 256 M CB 0.378 33.055 32.600 0.128 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 -0.262 177.128 177.300 0.151 0.000 1.151 257 P CA 1.359 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 -0.928 119.542 120.400 0.116 0.000 2.814 258 K HA 0.216 4.533 4.320 -0.006 0.000 0.205 258 K C -2.220 174.410 176.600 0.049 0.000 1.093 258 K CA -1.806 54.542 56.287 0.101 0.000 1.035 258 K CB 0.448 33.008 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 0.769 63.833 63.100 -0.060 0.000 0.798 259 P CB 0.400 32.028 31.700 -0.119 0.000 0.796 260 M N -0.799 118.765 119.600 -0.059 0.000 2.395 260 M HA 0.342 4.819 4.480 -0.006 0.000 0.307 260 M C -0.737 175.607 176.300 0.073 0.000 1.091 260 M CA -1.135 54.163 55.300 -0.002 0.000 0.919 260 M CB 2.636 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 1.878 121.827 119.950 -0.003 0.000 2.427 261 F HA 0.583 5.107 4.527 -0.006 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 3.284 111.530 108.800 -0.923 0.000 2.195 262 G HA2 -0.182 3.775 3.960 -0.006 0.000 0.224 262 G HA3 -0.182 3.775 3.960 -0.006 0.000 0.224 262 G C -0.511 174.234 174.900 -0.259 0.000 0.990 262 G CA 0.063 44.768 45.100 -0.659 0.000 0.639 262 G HN 0.788 nan 8.290 nan 0.000 0.514 263 D N -0.307 120.008 120.400 -0.140 0.000 2.579 263 D HA 0.315 4.952 4.640 -0.006 0.000 0.257 263 D C -0.155 176.163 176.300 0.031 0.000 1.176 263 D CA -0.646 53.348 54.000 -0.010 0.000 0.914 263 D CB 0.823 41.688 40.800 0.108 0.000 1.431 263 D HN 0.071 nan 8.370 nan 0.000 0.454 264 N N -0.493 118.248 118.700 0.068 0.000 2.294 264 N HA 0.134 4.870 4.740 -0.006 0.000 0.248 264 N C 0.150 175.775 175.510 0.193 0.000 1.242 264 N CA 0.631 53.728 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 0.423 109.307 108.800 0.139 0.000 2.531 265 G HA2 0.339 4.296 3.960 -0.006 0.000 0.313 265 G HA3 0.339 4.296 3.960 -0.006 0.000 0.313 265 G C -0.964 174.039 174.900 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 -1.039 114.778 115.700 0.195 0.000 2.437 266 S HA 0.690 5.157 4.470 -0.006 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 1.415 64.700 63.200 0.141 0.000 1.004 266 S HN 0.946 nan 8.310 nan 0.000 0.475 267 G N 1.213 110.021 108.800 0.014 0.000 2.735 267 G HA2 0.690 4.647 3.960 -0.006 0.000 0.301 267 G HA3 0.690 4.647 3.960 -0.006 0.000 0.301 267 G C -0.974 173.914 174.900 -0.019 0.000 1.279 267 G CA -0.757 44.355 45.100 0.020 0.000 1.019 267 G HN 0.621 nan 8.290 nan 0.000 0.497 268 M N 1.449 121.064 119.600 0.025 0.000 2.353 268 M HA 0.304 4.781 4.480 -0.006 0.000 0.218 268 M C -0.688 175.664 176.300 0.088 0.000 1.044 268 M CA -0.482 54.838 55.300 0.033 0.000 0.615 268 M CB -0.050 32.598 32.600 0.079 0.000 1.531 268 M HN 0.719 nan 8.290 nan 0.000 0.378 269 H N 0.609 119.686 119.070 0.012 0.000 3.038 269 H HA 0.057 4.609 4.556 -0.006 0.000 0.338 269 H C -0.506 174.778 175.328 -0.074 0.000 1.041 269 H CA -0.154 55.851 56.048 -0.071 0.000 1.394 269 H CB 0.610 30.308 29.762 -0.106 0.000 1.357 269 H HN 0.549 nan 8.280 nan 0.000 0.600 270 C N 4.629 123.910 119.300 -0.031 0.000 2.321 270 C HA 0.161 4.618 4.460 -0.006 0.000 0.323 270 C C 0.083 174.948 174.990 -0.209 0.000 1.191 270 C CA -0.808 58.174 59.018 -0.061 0.000 1.455 270 C CB -0.525 27.214 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 5.073 4.556 -0.006 0.000 0.336 271 H C -0.156 174.932 175.328 -0.401 0.000 1.087 271 H CA 0.512 56.443 56.048 -0.196 0.000 1.405 271 H CB 0.998 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 1.392 120.774 119.600 -0.364 0.000 2.575 272 M HA 0.315 4.792 4.480 -0.006 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 34.923 32.600 -0.825 0.000 1.733 272 M HN 0.652 nan 8.290 nan 0.000 0.462 273 S N 1.285 116.419 115.700 -0.944 0.000 2.578 273 S HA 0.768 5.234 4.470 -0.006 0.000 0.272 273 S C -1.828 172.086 174.600 -1.143 0.000 1.145 273 S CA -1.029 56.290 58.200 -1.468 0.000 0.835 273 S CB 1.269 63.913 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 5.314 4.340 -0.006 0.000 0.269 274 L C 0.150 176.874 176.870 -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 1.104 nan 8.230 nan 0.000 0.438 275 A N 1.895 124.657 122.820 -0.098 0.000 2.587 275 A HA 0.761 5.078 4.320 -0.006 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 2.132 21.091 19.000 -0.068 0.000 1.291 275 A HN 0.609 nan 8.150 nan 0.000 0.407 276 K N 1.472 121.878 120.400 0.009 0.000 2.581 276 K HA 0.359 4.675 4.320 -0.006 0.000 0.249 276 K C -0.784 175.825 176.600 0.014 0.000 0.966 276 K CA -0.558 55.741 56.287 0.019 0.000 0.811 276 K CB 0.724 33.241 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 -0.216 4.520 4.740 -0.006 0.000 0.252 277 N C 0.406 175.921 175.510 0.009 0.000 1.014 277 N CA 1.459 54.517 53.050 0.013 0.000 0.735 277 N CB -1.190 37.304 38.487 0.012 0.000 0.924 277 N HN 1.123 nan 8.380 nan 0.000 0.540 278 G N -1.645 107.160 108.800 0.008 0.000 2.168 278 G HA2 -0.338 3.618 3.960 -0.006 0.000 0.257 278 G HA3 -0.338 3.618 3.960 -0.006 0.000 0.257 278 G C 0.136 175.033 174.900 -0.004 0.000 0.997 278 G CA 0.980 46.082 45.100 0.004 0.000 0.708 278 G HN 0.575 nan 8.290 nan 0.000 0.520 279 T N 0.253 114.805 114.554 -0.004 0.000 2.823 279 T HA 0.470 4.817 4.350 -0.006 0.000 0.279 279 T C -0.046 174.645 174.700 -0.015 0.000 0.998 279 T CA -0.624 61.473 62.100 -0.006 0.000 0.994 279 T CB 1.586 70.457 68.868 0.005 0.000 0.960 279 T HN 0.222 nan 8.240 nan 0.000 0.448 280 N N 2.869 121.554 118.700 -0.024 0.000 2.415 280 N HA 0.062 4.799 4.740 -0.006 0.000 0.250 280 N C 0.555 176.086 175.510 0.034 0.000 1.127 280 N CA -0.638 52.390 53.050 -0.038 0.000 0.945 280 N CB 0.178 38.627 38.487 -0.063 0.000 1.196 280 N HN 0.348 nan 8.380 nan 0.000 0.499 281 L N 3.295 124.564 121.223 0.076 0.000 2.642 281 L HA -0.007 4.330 4.340 -0.006 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 -0.785 41.394 42.059 0.200 0.000 0.968 281 L HN 0.506 nan 8.230 nan 0.000 0.453 282 F N -1.954 117.936 119.950 -0.100 0.000 2.721 282 F HA 0.223 4.747 4.527 -0.006 0.000 0.301 282 F C 1.496 177.241 175.800 -0.092 0.000 1.096 282 F CA -0.771 57.159 58.000 -0.116 0.000 1.308 282 F CB -0.403 38.497 39.000 -0.166 0.000 1.086 282 F HN 0.005 nan 8.300 nan 0.000 0.587 283 S N -0.324 115.428 115.700 0.087 0.000 2.525 283 S HA 0.792 5.258 4.470 -0.006 0.000 0.278 283 S C 0.136 174.735 174.600 -0.003 0.000 1.234 283 S CA 0.117 58.332 58.200 0.024 0.000 1.058 283 S CB 1.780 64.986 63.200 0.009 0.000 0.983 283 S HN 0.280 nan 8.310 nan 0.000 0.495 284 G N 1.764 110.553 108.800 -0.018 0.000 2.650 284 G HA2 0.443 4.399 3.960 -0.006 0.000 0.310 284 G HA3 0.443 4.399 3.960 -0.006 0.000 0.310 284 G C -0.781 174.105 174.900 -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 -0.535 119.852 120.400 -0.022 0.000 2.346 285 D HA 0.143 4.780 4.640 -0.006 0.000 0.206 285 D C 1.026 177.323 176.300 -0.006 0.000 1.001 285 D CA 0.374 54.365 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 0.028 4.345 4.320 -0.006 0.000 0.253 286 K C 0.070 176.716 176.600 0.077 0.000 1.076 286 K CA -0.629 55.681 56.287 0.037 0.000 0.887 286 K CB -0.560 31.951 32.500 0.018 0.000 1.168 286 K HN 0.181 nan 8.250 nan 0.000 0.505 287 Y N 0.886 121.194 120.300 0.014 0.000 2.996 287 Y HA -0.108 4.438 4.550 -0.006 0.000 0.347 287 Y C 0.895 176.811 175.900 0.027 0.000 1.276 287 Y CA 1.207 59.331 58.100 0.041 0.000 1.601 287 Y CB -0.247 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 -0.521 0.000 2.774 288 A HA -0.176 4.141 4.320 -0.006 0.000 0.290 288 A C 1.726 179.243 177.584 -0.111 0.000 1.484 288 A CA 1.601 53.420 52.037 -0.363 0.000 0.863 288 A CB -2.237 16.524 19.000 -0.398 0.000 0.989 288 A HN 2.572 nan 8.150 nan 0.000 0.554 289 G N -3.940 104.818 108.800 -0.070 0.000 2.175 289 G HA2 -0.055 3.902 3.960 -0.006 0.000 0.244 289 G HA3 -0.055 3.902 3.960 -0.006 0.000 0.244 289 G C -0.022 174.869 174.900 -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 2.031 123.255 121.223 0.001 0.000 2.439 290 L HA 0.619 4.955 4.340 -0.006 0.000 0.269 290 L C 1.472 178.296 176.870 -0.077 0.000 1.179 290 L CA 0.240 55.061 54.840 -0.033 0.000 0.828 290 L CB 1.220 43.265 42.059 -0.024 0.000 1.106 290 L HN 0.594 nan 8.230 nan 0.000 0.467 291 S N 1.261 116.878 115.700 -0.138 0.000 2.669 291 S HA 0.240 4.706 4.470 -0.006 0.000 0.270 291 S C 0.884 175.333 174.600 -0.252 0.000 1.225 291 S CA -0.012 58.097 58.200 -0.151 0.000 0.991 291 S CB 0.664 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 -0.213 119.832 120.200 -0.258 0.000 2.274 292 E HA -0.189 4.158 4.350 -0.006 0.000 0.194 292 E C 1.879 178.104 176.600 -0.626 0.000 0.996 292 E CA 0.761 56.899 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 0.786 nan 8.360 nan 0.000 0.491 293 Q N 0.819 120.386 119.800 -0.389 0.000 2.124 293 Q HA -0.142 4.195 4.340 -0.006 0.000 0.202 293 Q C 2.162 177.882 176.000 -0.466 0.000 0.977 293 Q CA 1.692 57.325 55.803 -0.283 0.000 0.850 293 Q CB -0.195 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 0.441 122.797 122.820 -0.773 0.000 1.898 294 A HA -0.137 4.179 4.320 -0.006 0.000 0.216 294 A C 1.996 179.222 177.584 -0.596 0.000 1.181 294 A CA 1.142 52.484 52.037 -1.159 0.000 0.620 294 A CB -0.662 17.709 19.000 -1.048 0.000 0.819 294 A HN 0.446 nan 8.150 nan 0.000 0.442 295 L N -1.826 119.080 121.223 -0.529 0.000 2.083 295 L HA -0.194 4.142 4.340 -0.006 0.000 0.209 295 L C 2.509 179.196 176.870 -0.305 0.000 1.083 295 L CA 1.160 55.692 54.840 -0.513 0.000 0.752 295 L CB -0.699 41.022 42.059 -0.563 0.000 0.899 295 L HN 0.400 nan 8.230 nan 0.000 0.433 296 Y N -1.414 118.759 120.300 -0.213 0.000 2.293 296 Y HA -0.239 4.308 4.550 -0.006 0.000 0.291 296 Y C 2.492 178.340 175.900 -0.087 0.000 1.137 296 Y CA 0.429 58.451 58.100 -0.129 0.000 1.202 296 Y CB -1.080 37.342 38.460 -0.063 0.000 0.990 296 Y HN 0.105 nan 8.280 nan 0.000 0.537 297 Y N 0.181 120.447 120.300 -0.057 0.000 2.145 297 Y HA -0.243 4.303 4.550 -0.006 0.000 0.286 297 Y C 2.330 178.202 175.900 -0.047 0.000 1.145 297 Y CA 1.638 59.725 58.100 -0.022 0.000 1.148 297 Y CB -0.457 37.966 38.460 -0.061 0.000 0.981 297 Y HN -0.023 nan 8.280 nan 0.000 0.507 298 I N -0.434 120.178 120.570 0.069 0.000 2.163 298 I HA -0.327 3.839 4.170 -0.006 0.000 0.243 298 I C 2.661 178.730 176.117 -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 36.627 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 3.720 3.960 -0.006 0.000 0.219 299 G HA3 -0.237 3.720 3.960 -0.006 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 -0.092 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 -0.145 3.811 3.960 -0.006 0.000 0.216 300 G HA3 -0.145 3.811 3.960 -0.006 0.000 0.216 300 G C 1.789 176.599 174.900 -0.151 0.000 1.171 300 G CA 1.244 46.252 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 3.972 4.120 -0.006 0.000 0.247 301 V C 2.776 178.888 176.094 0.030 0.000 1.051 301 V CA 1.457 63.777 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 -0.225 3.941 4.170 -0.006 0.000 0.248 302 I C 2.542 178.587 176.117 -0.120 0.000 1.117 302 I CA 1.599 62.885 61.300 -0.024 0.000 1.404 302 I CB -0.449 37.547 38.000 -0.008 0.000 1.071 302 I HN 0.295 nan 8.210 nan 0.000 0.419 303 K N 0.507 120.755 120.400 -0.254 0.000 2.057 303 K HA -0.158 4.159 4.320 -0.006 0.000 0.206 303 K C 1.589 177.895 176.600 -0.490 0.000 1.050 303 K CA 1.285 57.316 56.287 -0.426 0.000 0.935 303 K CB 0.061 32.169 32.500 -0.654 0.000 0.715 303 K HN 0.389 nan 8.250 nan 0.000 0.439 304 H N -0.588 118.319 119.070 -0.272 0.000 2.505 304 H HA 0.245 4.797 4.556 -0.006 0.000 0.289 304 H C 1.368 176.613 175.328 -0.138 0.000 1.052 304 H CA 0.428 56.258 56.048 -0.362 0.000 1.156 304 H CB 0.512 29.668 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 4.059 4.320 -0.006 0.000 0.218 305 A C 2.306 179.866 177.584 -0.041 0.000 1.203 305 A CA 1.748 53.783 52.037 -0.003 0.000 0.638 305 A CB -0.286 18.653 19.000 -0.103 0.000 0.831 305 A HN 0.304 nan 8.150 nan 0.000 0.450 306 K N -0.531 119.846 120.400 -0.039 0.000 2.113 306 K HA -0.128 4.188 4.320 -0.006 0.000 0.208 306 K C 2.234 178.875 176.600 0.068 0.000 1.047 306 K CA 1.218 57.501 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 4.244 4.320 -0.006 0.000 0.215 307 A C 2.078 179.778 177.584 0.194 0.000 1.181 307 A CA 0.958 53.096 52.037 0.169 0.000 0.620 307 A CB -0.431 18.733 19.000 0.275 0.000 0.821 307 A HN 0.156 nan 8.150 nan 0.000 0.443 308 I N 0.183 120.899 120.570 0.242 0.000 2.361 308 I HA -0.293 3.874 4.170 -0.006 0.000 0.251 308 I C 2.127 178.423 176.117 0.298 0.000 1.133 308 I CA 1.420 62.898 61.300 0.297 0.000 1.413 308 I CB -0.627 37.617 38.000 0.407 0.000 1.073 308 I HN 0.438 nan 8.210 nan 0.000 0.424 309 N N 1.012 119.849 118.700 0.228 0.000 2.094 309 N HA -0.204 4.532 4.740 -0.006 0.000 0.191 309 N C 1.954 177.637 175.510 0.289 0.000 1.023 309 N CA 1.237 54.431 53.050 0.240 0.000 0.857 309 N CB -0.209 38.378 38.487 0.167 0.000 1.013 309 N HN 0.355 nan 8.380 nan 0.000 0.426 310 A N 0.253 123.223 122.820 0.249 0.000 2.076 310 A HA -0.103 4.213 4.320 -0.006 0.000 0.220 310 A C 1.860 179.639 177.584 0.325 0.000 1.160 310 A CA 1.259 53.469 52.037 0.288 0.000 0.653 310 A CB -0.303 18.840 19.000 0.238 0.000 0.801 310 A HN 0.219 nan 8.150 nan 0.000 0.455 311 L N -2.608 118.747 121.223 0.220 0.000 2.500 311 L HA 0.267 4.603 4.340 -0.006 0.000 0.219 311 L C 2.574 179.571 176.870 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 -0.602 122.373 122.820 0.257 0.000 2.132 312 A HA 0.129 4.446 4.320 -0.006 0.000 0.213 312 A C 0.757 178.476 177.584 0.224 0.000 1.154 312 A CA 0.575 52.770 52.037 0.263 0.000 0.753 312 A CB -0.057 19.166 19.000 0.371 0.000 0.826 312 A HN 0.407 nan 8.150 nan 0.000 0.469 313 N N 0.126 118.950 118.700 0.208 0.000 2.711 313 N HA 0.151 4.888 4.740 -0.006 0.000 0.263 313 N C -2.684 172.905 175.510 0.132 0.000 1.667 313 N CA -0.724 52.363 53.050 0.063 0.000 0.785 313 N CB 1.409 39.838 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 0.220 177.621 177.300 0.167 0.000 1.241 314 P CA 0.652 63.887 63.100 0.225 0.000 0.781 314 P CB 0.076 31.928 31.700 0.253 0.000 1.088 315 T N -4.449 110.189 114.554 0.139 0.000 2.924 315 T HA 0.349 4.695 4.350 -0.006 0.000 0.291 315 T C 1.287 176.111 174.700 0.206 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 -0.800 113.870 114.554 0.194 0.000 2.915 316 T HA -0.132 4.215 4.350 -0.006 0.000 0.269 316 T C 1.643 176.482 174.700 0.231 0.000 1.071 316 T CA 1.271 63.527 62.100 0.261 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 4.627 4.740 -0.006 0.000 0.183 317 N C 1.815 177.352 175.510 0.044 0.000 1.016 317 N CA 1.203 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 0.045 115.716 115.700 -0.049 0.000 2.387 318 S HA -0.142 4.324 4.470 -0.006 0.000 0.230 318 S C 1.217 175.608 174.600 -0.349 0.000 1.035 318 S CA 1.072 59.129 58.200 -0.239 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 1.366 121.720 120.300 0.091 0.000 2.578 319 Y HA 0.144 4.690 4.550 -0.006 0.000 0.297 319 Y C 1.918 177.867 175.900 0.081 0.000 1.176 319 Y CA 0.281 58.427 58.100 0.078 0.000 1.315 319 Y CB -0.261 38.235 38.460 0.060 0.000 1.031 319 Y HN 0.175 nan 8.280 nan 0.000 0.524 320 K N -0.272 120.218 120.400 0.150 0.000 2.393 320 K HA 0.057 4.374 4.320 -0.006 0.000 0.193 320 K C 2.007 178.682 176.600 0.124 0.000 1.026 320 K CA 0.119 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 0.886 121.438 120.500 0.087 0.000 2.103 321 R HA 0.122 4.458 4.340 -0.006 0.000 0.212 321 R C 0.492 176.840 176.300 0.080 0.000 1.107 321 R CA 0.288 56.434 56.100 0.077 0.000 1.025 321 R CB 0.228 30.567 30.300 0.065 0.000 0.929 321 R HN 0.016 nan 8.270 nan 0.000 0.456 322 L N 2.802 124.070 121.223 0.075 0.000 2.391 322 L HA 0.256 4.592 4.340 -0.006 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 0.969 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 2.634 122.608 119.914 0.101 0.000 2.735 323 V HA 0.442 4.559 4.120 -0.006 0.000 0.310 323 V C -1.967 174.174 176.094 0.079 0.000 1.061 323 V CA -1.865 60.493 62.300 0.096 0.000 0.913 323 V CB 2.839 34.728 31.823 0.111 0.000 1.005 323 V HN 0.275 nan 8.190 nan 0.000 0.428 324 P HA 0.081 nan 4.420 nan 0.000 0.231 324 P C 0.200 177.577 177.300 0.129 0.000 1.210 324 P CA 0.731 63.871 63.100 0.066 0.000 1.332 324 P CB -0.424 31.271 31.700 -0.008 0.000 1.594 325 G N 0.408 109.282 108.800 0.123 0.000 2.642 325 G HA2 0.342 4.298 3.960 -0.006 0.000 0.291 325 G HA3 0.342 4.298 3.960 -0.006 0.000 0.291 325 G C 0.133 175.215 174.900 0.304 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 -1.429 118.889 120.300 0.029 0.000 2.503 326 Y HA 0.169 4.715 4.550 -0.006 0.000 0.277 326 Y C 2.526 178.448 175.900 0.037 0.000 1.102 326 Y CA -0.138 57.983 58.100 0.036 0.000 1.261 326 Y CB 0.648 39.127 38.460 0.031 0.000 1.096 326 Y HN 0.278 nan 8.280 nan 0.000 0.546 327 E N 1.388 121.657 120.200 0.116 0.000 2.340 327 E HA 0.101 4.447 4.350 -0.006 0.000 0.194 327 E C 0.846 177.493 176.600 0.078 0.000 0.996 327 E CA 0.118 56.562 56.400 0.073 0.000 0.869 327 E CB 0.072 29.782 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 4.398 4.320 -0.006 0.000 0.267 328 A C -1.883 175.768 177.584 0.111 0.000 1.095 328 A CA -0.828 51.264 52.037 0.092 0.000 0.775 328 A CB -0.312 18.738 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 0.634 178.029 177.300 0.159 0.000 1.760 329 P CA 0.214 63.394 63.100 0.134 0.000 1.081 329 P CB -0.109 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 4.338 4.120 -0.006 0.000 0.271 330 V C 0.842 176.984 176.094 0.081 0.000 1.315 330 V CA 0.243 62.600 62.300 0.096 0.000 1.072 330 V CB -0.399 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 1.807 121.467 119.600 0.100 0.000 2.120 331 M HA 0.372 4.849 4.480 -0.006 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 3.881 125.145 121.223 0.068 0.000 2.376 332 L HA 0.347 4.683 4.340 -0.006 0.000 0.250 332 L C 0.319 177.237 176.870 0.080 0.000 1.335 332 L CA 0.175 55.059 54.840 0.074 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 1.956 124.835 122.820 0.098 0.000 2.609 333 A HA 0.766 5.082 4.320 -0.006 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 -0.600 119.659 120.300 -0.069 0.000 2.446 334 Y HA 0.895 5.441 4.550 -0.006 0.000 0.338 334 Y C -0.038 175.793 175.900 -0.114 0.000 1.055 334 Y CA -1.019 57.030 58.100 -0.086 0.000 1.101 334 Y CB 1.719 40.106 38.460 -0.122 0.000 1.221 334 Y HN 1.151 nan 8.280 nan 0.000 0.460 335 S N 0.699 116.417 115.700 0.029 0.000 2.565 335 S HA 0.621 5.088 4.470 -0.006 0.000 0.274 335 S C -0.306 174.392 174.600 0.162 0.000 1.144 335 S CA -0.171 58.042 58.200 0.021 0.000 0.849 335 S CB 0.947 64.134 63.200 -0.021 0.000 1.103 335 S HN 1.405 nan 8.310 nan 0.000 0.455 336 A N 2.838 125.804 122.820 0.243 0.000 2.132 336 A HA 0.221 4.538 4.320 -0.006 0.000 0.213 336 A C 1.818 179.458 177.584 0.093 0.000 1.154 336 A CA 0.759 52.899 52.037 0.173 0.000 0.753 336 A CB -0.195 18.889 19.000 0.140 0.000 0.826 336 A HN 0.806 nan 8.150 nan 0.000 0.469 337 R N -1.129 119.420 120.500 0.082 0.000 2.306 337 R HA 0.109 4.445 4.340 -0.006 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 -0.944 29.381 30.300 0.042 0.000 1.224 337 R HN 0.259 nan 8.270 nan 0.000 0.597 338 N N 1.846 120.568 118.700 0.036 0.000 2.359 338 N HA -0.094 4.642 4.740 -0.006 0.000 0.261 338 N C 0.471 176.001 175.510 0.033 0.000 1.267 338 N CA 0.169 53.236 53.050 0.028 0.000 0.864 338 N CB 0.861 39.355 38.487 0.012 0.000 1.063 338 N HN 0.086 nan 8.380 nan 0.000 0.474 339 R N 1.362 121.887 120.500 0.040 0.000 2.300 339 R HA 0.204 4.540 4.340 -0.006 0.000 0.199 339 R C 1.119 177.454 176.300 0.057 0.000 0.920 339 R CA 0.478 56.604 56.100 0.043 0.000 1.046 339 R CB -0.122 30.207 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 4.617 4.470 -0.006 0.000 0.228 340 S C 0.958 175.604 174.600 0.077 0.000 1.005 340 S CA 0.379 58.630 58.200 0.083 0.000 0.942 340 S CB -0.003 63.248 63.200 0.085 0.000 0.776 340 S HN 0.319 nan 8.310 nan 0.000 0.514 341 A N 2.511 125.364 122.820 0.056 0.000 2.491 341 A HA 0.391 4.707 4.320 -0.006 0.000 0.261 341 A C 1.264 178.889 177.584 0.070 0.000 1.101 341 A CA -0.102 51.969 52.037 0.057 0.000 0.772 341 A CB 0.052 19.073 19.000 0.034 0.000 1.043 341 A HN 0.408 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 4.617 4.470 -0.006 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 62.908 63.200 0.319 0.000 0.772 342 S HN 0.570 nan 8.310 nan 0.000 0.533 343 I N 1.746 122.364 120.570 0.080 0.000 2.493 343 I HA 0.402 4.568 4.170 -0.006 0.000 0.279 343 I C -0.165 175.980 176.117 0.046 0.000 1.045 343 I CA -0.547 60.782 61.300 0.048 0.000 1.106 343 I CB 1.339 39.400 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 0.540 4.876 4.340 -0.006 0.000 0.291 344 R C -0.730 175.598 176.300 0.047 0.000 1.025 344 R CA -0.710 55.395 56.100 0.009 0.000 0.991 344 R CB 1.779 32.052 30.300 -0.045 0.000 1.053 344 R HN 0.455 nan 8.270 nan 0.000 0.479 345 I N 5.837 126.474 120.570 0.111 0.000 2.330 345 I HA 0.283 4.449 4.170 -0.006 0.000 0.286 345 I C -2.132 174.048 176.117 0.105 0.000 1.025 345 I CA -3.048 58.333 61.300 0.136 0.000 1.197 345 I CB 1.078 39.229 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 -0.083 177.243 177.300 0.045 0.000 1.203 346 P CA 0.028 63.176 63.100 0.079 0.000 0.767 346 P CB 0.416 32.173 31.700 0.094 0.000 0.785 347 V N 6.021 125.954 119.914 0.031 0.000 2.415 347 V HA 0.165 4.281 4.120 -0.006 0.000 0.267 347 V C 0.575 176.668 176.094 -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 32.705 31.823 -0.005 0.000 1.015 347 V HN 0.314 nan 8.190 nan 0.000 0.478 348 V N 4.876 124.784 119.914 -0.012 0.000 2.925 348 V HA 0.772 4.889 4.120 -0.006 0.000 0.311 348 V C 0.851 176.932 176.094 -0.022 0.000 1.104 348 V CA 0.201 62.491 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 3.883 126.691 122.820 -0.021 0.000 1.836 349 A HA -0.047 4.270 4.320 -0.006 0.000 0.215 349 A C 1.534 179.105 177.584 -0.022 0.000 1.214 349 A CA 1.940 53.965 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 1.309 nan 8.150 nan 0.000 0.451 350 S N 0.215 115.901 115.700 -0.023 0.000 2.533 350 S HA 0.285 4.752 4.470 -0.006 0.000 0.282 350 S C -1.597 172.985 174.600 -0.029 0.000 1.304 350 S CA -0.949 57.236 58.200 -0.025 0.000 1.063 350 S CB 0.726 63.911 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 1.299 178.579 177.300 -0.034 0.000 1.147 351 P CA 0.587 63.672 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 4.290 4.320 -0.006 0.000 0.204 352 K C 1.467 178.011 176.600 -0.093 0.000 1.047 352 K CA 1.230 57.485 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 0.792 123.559 122.820 -0.088 0.000 2.500 353 A HA 0.128 4.444 4.320 -0.006 0.000 0.267 353 A C 0.476 177.994 177.584 -0.110 0.000 1.290 353 A CA -0.333 51.629 52.037 -0.126 0.000 0.928 353 A CB -0.033 18.906 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 0.477 4.814 4.340 -0.006 0.000 0.287 354 R C 0.464 176.746 176.300 -0.030 0.000 1.077 354 R CA 0.182 56.265 56.100 -0.028 0.000 1.034 354 R CB 0.348 30.653 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 0.373 4.709 4.340 -0.006 0.000 0.268 355 R C -1.257 175.088 176.300 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 30.750 30.300 -0.133 0.000 1.395 355 R HN 0.559 nan 8.270 nan 0.000 0.443 356 I N -2.386 118.207 120.570 0.038 0.000 2.785 356 I HA 0.601 4.767 4.170 -0.006 0.000 0.302 356 I C -0.933 175.141 176.117 -0.072 0.000 1.069 356 I CA -0.840 60.469 61.300 0.014 0.000 1.045 356 I CB 2.500 40.513 38.000 0.021 0.000 1.236 356 I HN 0.696 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 4.749 4.350 -0.006 0.000 0.255 357 E C -1.600 174.845 176.600 -0.257 0.000 0.881 357 E CA -0.705 55.492 56.400 -0.338 0.000 0.752 357 E CB 2.050 31.427 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 4.293 4.120 -0.006 0.000 0.261 358 V C 1.242 177.146 176.094 -0.317 0.000 1.055 358 V CA 0.007 62.150 62.300 -0.262 0.000 0.930 358 V CB 0.736 32.372 31.823 -0.311 0.000 1.031 358 V HN 0.691 nan 8.190 nan 0.000 0.479 359 R N 3.362 123.711 120.500 -0.253 0.000 2.297 359 R HA 0.052 4.389 4.340 -0.006 0.000 0.197 359 R C 1.681 178.019 176.300 0.062 0.000 0.943 359 R CA 0.708 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 4.850 4.527 -0.006 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 -1.440 37.616 39.000 0.093 0.000 1.092 360 F HN -0.271 nan 8.300 nan 0.000 0.554 361 P HA 0.060 nan 4.420 nan 0.000 0.268 361 P C -0.919 176.468 177.300 0.145 0.000 1.208 361 P CA 0.314 63.497 63.100 0.139 0.000 0.777 361 P CB 0.714 32.448 31.700 0.057 0.000 0.875 362 D N 0.972 121.451 120.400 0.133 0.000 2.493 362 D HA 0.378 5.014 4.640 -0.006 0.000 0.239 362 D C -2.400 173.964 176.300 0.106 0.000 1.049 362 D CA -2.082 51.986 54.000 0.112 0.000 1.008 362 D CB 0.129 40.988 40.800 0.097 0.000 1.398 362 D HN 0.007 nan 8.370 nan 0.000 0.513 363 P HA 0.011 nan 4.420 nan 0.000 0.228 363 P C 0.864 178.204 177.300 0.065 0.000 1.151 363 P CA 1.120 64.282 63.100 0.104 0.000 0.770 363 P CB 0.054 31.931 31.700 0.296 0.000 0.786 364 A N -0.418 122.464 122.820 0.103 0.000 2.167 364 A HA 0.279 4.596 4.320 -0.006 0.000 0.214 364 A C 1.306 178.931 177.584 0.068 0.000 1.151 364 A CA 0.404 52.496 52.037 0.092 0.000 0.735 364 A CB -1.037 18.025 19.000 0.102 0.000 0.802 364 A HN 0.237 nan 8.150 nan 0.000 0.467 365 A N 0.838 123.693 122.820 0.059 0.000 2.462 365 A HA 0.327 4.643 4.320 -0.006 0.000 0.243 365 A C 0.423 177.997 177.584 -0.017 0.000 1.076 365 A CA -0.378 51.695 52.037 0.059 0.000 0.773 365 A CB -0.118 18.923 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 4.806 4.740 -0.006 0.000 0.265 366 N C -1.294 174.084 175.510 -0.220 0.000 1.195 366 N CA -1.841 51.199 53.050 -0.016 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 1.609 64.040 63.100 -1.115 0.000 0.858 367 P CB 0.036 31.053 31.700 -1.137 0.000 0.789 368 Y N 0.212 120.241 120.300 -0.453 0.000 2.089 368 Y HA -0.139 4.408 4.550 -0.006 0.000 0.282 368 Y C 2.900 178.717 175.900 -0.138 0.000 1.139 368 Y CA 0.927 58.873 58.100 -0.257 0.000 1.123 368 Y CB -1.433 36.952 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 4.082 4.340 -0.006 0.000 0.209 369 L C 2.696 179.653 176.870 0.145 0.000 1.083 369 L CA 1.213 56.145 54.840 0.153 0.000 0.752 369 L CB -0.878 41.240 42.059 0.099 0.000 0.899 369 L HN 0.480 nan 8.230 nan 0.000 0.433 370 C N 0.259 119.590 119.300 0.051 0.000 2.453 370 C HA -0.168 4.288 4.460 -0.006 0.000 0.277 370 C C 2.781 177.958 174.990 0.312 0.000 1.262 370 C CA 0.477 59.583 59.018 0.146 0.000 1.718 370 C CB -0.915 26.882 27.740 0.095 0.000 2.031 370 C HN 0.438 nan 8.230 nan 0.000 0.480 371 F N 1.378 121.305 119.950 -0.038 0.000 2.102 371 F HA -0.115 4.409 4.527 -0.006 0.000 0.298 371 F C 2.801 178.595 175.800 -0.010 0.000 1.105 371 F CA 0.939 58.792 58.000 -0.245 0.000 1.239 371 F CB -0.732 37.781 39.000 -0.810 0.000 0.991 371 F HN 0.344 nan 8.300 nan 0.000 0.474 372 A N 0.514 123.485 122.820 0.251 0.000 1.883 372 A HA -0.205 4.111 4.320 -0.006 0.000 0.217 372 A C 2.349 180.128 177.584 0.325 0.000 1.186 372 A CA 1.930 54.132 52.037 0.276 0.000 0.624 372 A CB -1.216 17.933 19.000 0.248 0.000 0.822 372 A HN 0.360 nan 8.150 nan 0.000 0.444 373 A N -0.900 122.097 122.820 0.296 0.000 1.933 373 A HA -0.030 4.286 4.320 -0.006 0.000 0.218 373 A C 2.046 179.829 177.584 0.331 0.000 1.175 373 A CA 1.713 53.872 52.037 0.203 0.000 0.628 373 A CB -0.505 18.561 19.000 0.110 0.000 0.814 373 A HN 0.403 nan 8.150 nan 0.000 0.444 374 L N -0.432 121.016 121.223 0.375 0.000 2.017 374 L HA -0.127 4.210 4.340 -0.006 0.000 0.208 374 L C 2.465 179.544 176.870 0.348 0.000 1.073 374 L CA 1.504 56.577 54.840 0.389 0.000 0.745 374 L CB -1.155 41.200 42.059 0.494 0.000 0.894 374 L HN 0.460 nan 8.230 nan 0.000 0.432 375 L N -1.328 120.162 121.223 0.446 0.000 1.970 375 L HA -0.278 4.058 4.340 -0.006 0.000 0.212 375 L C 2.560 179.569 176.870 0.232 0.000 1.071 375 L CA 1.509 56.590 54.840 0.403 0.000 0.751 375 L CB -0.202 42.128 42.059 0.451 0.000 0.889 375 L HN 0.263 nan 8.230 nan 0.000 0.432 376 M N -0.568 119.187 119.600 0.259 0.000 2.195 376 M HA -0.220 4.256 4.480 -0.006 0.000 0.260 376 M C 2.351 178.846 176.300 0.325 0.000 1.066 376 M CA 1.919 57.358 55.300 0.232 0.000 1.089 376 M CB -1.557 31.104 32.600 0.101 0.000 1.377 376 M HN 0.395 nan 8.290 nan 0.000 0.411 377 A N 0.042 123.063 122.820 0.335 0.000 1.897 377 A HA 0.094 4.410 4.320 -0.006 0.000 0.215 377 A C 2.475 180.018 177.584 -0.068 0.000 1.181 377 A CA 1.702 53.815 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 0.493 nan 8.150 nan 0.000 0.443 378 G N -0.097 108.486 108.800 -0.363 0.000 2.418 378 G HA2 -0.144 3.813 3.960 -0.006 0.000 0.217 378 G HA3 -0.144 3.813 3.960 -0.006 0.000 0.217 378 G C 1.526 176.182 174.900 -0.406 0.000 1.158 378 G CA 0.997 45.496 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 4.302 4.340 -0.006 0.000 0.208 379 L C 2.431 179.377 176.870 0.126 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 4.530 4.640 -0.006 0.000 0.208 380 D C 2.081 178.417 176.300 0.061 0.000 0.963 380 D CA 1.013 55.094 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 0.009 0.000 2.408 381 G HA2 -0.093 3.863 3.960 -0.006 0.000 0.215 381 G HA3 -0.093 3.863 3.960 -0.006 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 0.173 120.788 120.570 0.075 0.000 2.162 382 I HA -0.065 4.101 4.170 -0.006 0.000 0.238 382 I C 2.743 178.885 176.117 0.042 0.000 1.076 382 I CA 0.879 62.262 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 0.745 121.179 120.400 0.056 0.000 2.127 383 K HA -0.181 4.136 4.320 -0.006 0.000 0.208 383 K C 0.925 177.514 176.600 -0.020 0.000 1.047 383 K CA 1.467 57.777 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 0.751 119.415 118.700 -0.059 0.000 2.273 384 N HA 0.036 4.773 4.740 -0.006 0.000 0.231 384 N C -0.908 174.442 175.510 -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 1.198 121.306 120.400 -0.486 0.000 3.213 385 K HA -0.188 4.128 4.320 -0.006 0.000 0.266 385 K C -0.269 175.799 176.600 -0.886 0.000 0.911 385 K CA 0.732 56.273 56.287 -1.244 0.000 0.684 385 K CB -1.738 30.260 32.500 -0.837 0.000 1.402 385 K HN 0.487 nan 8.250 nan 0.000 0.465 386 I N 1.916 122.212 120.570 -0.455 0.000 2.483 386 I HA -0.013 4.154 4.170 -0.006 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 9.720 128.816 119.070 0.043 0.000 2.848 387 H HA 0.109 4.661 4.556 -0.006 0.000 0.317 387 H C -1.446 173.929 175.328 0.079 0.000 1.046 387 H CA -1.232 54.913 56.048 0.162 0.000 1.470 387 H CB 1.512 31.358 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 0.751 178.105 177.300 0.090 0.000 1.225 388 P CA 0.839 63.856 63.100 -0.137 0.000 0.768 388 P CB 0.283 31.742 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 3.710 3.960 -0.006 0.000 0.244 389 G HA3 -0.247 3.710 3.960 -0.006 0.000 0.244 389 G C -0.766 174.291 174.900 0.262 0.000 1.302 389 G CA -0.231 45.041 45.100 0.287 0.000 0.903 389 G HN 0.396 nan 8.290 nan 0.000 0.575 390 E N 1.221 121.478 120.200 0.095 0.000 2.248 390 E HA 0.662 5.008 4.350 -0.006 0.000 0.272 390 E C -1.972 174.382 176.600 -0.409 0.000 1.008 390 E CA -1.490 54.874 56.400 -0.060 0.000 0.856 390 E CB 0.946 30.620 29.700 -0.043 0.000 1.120 390 E HN 0.378 nan 8.360 nan 0.000 0.397 391 P HA 0.097 nan 4.420 nan 0.000 0.272 391 P C -0.617 176.365 177.300 -0.529 0.000 1.223 391 P CA -0.135 62.268 63.100 -1.162 0.000 0.784 391 P CB 0.411 31.388 31.700 -1.205 0.000 0.923 392 M N 2.096 121.443 119.600 -0.422 0.000 3.371 392 M HA 0.155 4.631 4.480 -0.006 0.000 0.212 392 M C -0.327 175.898 176.300 -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 -0.084 120.255 120.400 -0.102 0.000 2.349 393 D HA -0.031 4.606 4.640 -0.006 0.000 0.224 393 D C 1.267 177.554 176.300 -0.022 0.000 1.029 393 D CA 0.466 54.447 54.000 -0.032 0.000 0.879 393 D CB 0.461 41.270 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 4.461 4.320 -0.006 0.000 0.214 394 K C 0.637 177.227 176.600 -0.017 0.000 1.030 394 K CA 0.589 56.859 56.287 -0.027 0.000 0.955 394 K CB -0.173 32.304 32.500 -0.038 0.000 0.767 394 K HN 0.061 nan 8.250 nan 0.000 0.446 395 N N -0.447 118.241 118.700 -0.020 0.000 3.134 395 N HA 0.074 4.810 4.740 -0.006 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 0.878 39.359 38.487 -0.010 0.000 1.684 395 N HN -0.103 nan 8.380 nan 0.000 0.551 396 L N 1.034 122.269 121.223 0.020 0.000 2.484 396 L HA -0.051 4.286 4.340 -0.006 0.000 0.297 396 L C 1.483 178.392 176.870 0.064 0.000 1.292 396 L CA 0.377 55.250 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 0.043 120.331 120.300 -0.019 0.000 2.556 397 Y HA -0.188 4.359 4.550 -0.006 0.000 0.290 397 Y C 1.894 177.755 175.900 -0.066 0.000 1.149 397 Y CA 1.397 59.481 58.100 -0.027 0.000 1.329 397 Y CB -0.559 37.899 38.460 -0.003 0.000 0.975 397 Y HN 0.713 nan 8.280 nan 0.000 0.561 398 D N -0.119 120.314 120.400 0.056 0.000 2.350 398 D HA -0.095 4.541 4.640 -0.006 0.000 0.216 398 D C 0.685 176.947 176.300 -0.063 0.000 0.968 398 D CA 0.688 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 2.666 123.877 121.223 -0.022 0.000 2.583 399 L HA 0.167 4.503 4.340 -0.006 0.000 0.239 399 L C -2.044 174.809 176.870 -0.029 0.000 1.347 399 L CA -1.470 53.349 54.840 -0.034 0.000 1.246 399 L CB -0.555 41.478 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 -2.303 174.980 177.300 -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 31.036 31.700 0.104 0.000 0.930 401 P HA -0.187 nan 4.420 nan 0.000 0.200 401 P C 0.218 177.467 177.300 -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 30.954 31.700 0.035 0.000 1.047 402 E N 2.270 122.387 120.200 -0.139 0.000 2.431 402 E HA -0.037 4.309 4.350 -0.006 0.000 0.200 402 E C 1.032 177.581 176.600 -0.085 0.000 0.995 402 E CA 0.247 56.587 56.400 -0.099 0.000 0.915 402 E CB 0.436 30.071 29.700 -0.109 0.000 0.930 402 E HN 0.556 nan 8.360 nan 0.000 0.496 403 E N -0.790 119.347 120.200 -0.104 0.000 3.042 403 E HA 0.185 4.531 4.350 -0.006 0.000 0.144 403 E C 0.327 176.876 176.600 -0.084 0.000 0.893 403 E CA 0.603 56.957 56.400 -0.078 0.000 1.422 403 E CB 0.211 29.866 29.700 -0.075 0.000 0.997 403 E HN 0.089 nan 8.360 nan 0.000 0.420 404 A N 1.417 124.179 122.820 -0.097 0.000 3.601 404 A HA -0.255 4.062 4.320 -0.006 0.000 0.266 404 A C 0.630 178.067 177.584 -0.245 0.000 1.077 404 A CA 1.402 53.397 52.037 -0.069 0.000 1.228 404 A CB -1.634 17.369 19.000 0.005 0.000 1.099 404 A HN 0.255 nan 8.150 nan 0.000 0.916 405 K N -0.705 119.484 120.400 -0.352 0.000 3.653 405 K HA -0.156 4.160 4.320 -0.006 0.000 0.275 405 K C -0.412 176.010 176.600 -0.296 0.000 0.962 405 K CA 1.174 57.150 56.287 -0.518 0.000 0.773 405 K CB -1.396 30.465 32.500 -1.066 0.000 1.463 405 K HN 0.773 nan 8.250 nan 0.000 0.450 406 E N 1.085 121.220 120.200 -0.108 0.000 2.346 406 E HA 0.112 4.458 4.350 -0.006 0.000 0.317 406 E C 0.707 177.306 176.600 -0.002 0.000 1.404 406 E CA -0.104 56.294 56.400 -0.004 0.000 1.534 406 E CB -0.038 29.663 29.700 0.003 0.000 1.309 406 E HN 0.235 nan 8.360 nan 0.000 0.499 407 I N 2.037 122.614 120.570 0.012 0.000 2.396 407 I HA 0.214 4.381 4.170 -0.006 0.000 0.292 407 I C -1.876 174.272 176.117 0.053 0.000 0.999 407 I CA -2.656 58.656 61.300 0.021 0.000 1.310 407 I CB 0.455 38.466 38.000 0.018 0.000 1.404 407 I HN -0.124 nan 8.210 nan 0.000 0.496 408 P HA 0.124 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 0.170 63.284 63.100 0.024 0.000 0.765 408 P CB 0.586 32.288 31.700 0.004 0.000 0.823 409 Q N 0.381 120.194 119.800 0.021 0.000 2.496 409 Q HA 0.499 4.835 4.340 -0.006 0.000 0.286 409 Q C -0.337 175.641 176.000 -0.036 0.000 1.103 409 Q CA -1.326 54.484 55.803 0.012 0.000 0.813 409 Q CB 1.885 30.643 28.738 0.033 0.000 1.444 409 Q HN 0.299 nan 8.270 nan 0.000 0.443 410 V N -1.014 118.860 119.914 -0.067 0.000 3.319 410 V HA 0.541 4.658 4.120 -0.006 0.000 0.303 410 V C 0.263 176.333 176.094 -0.039 0.000 1.094 410 V CA -0.690 61.528 62.300 -0.137 0.000 1.106 410 V CB 0.144 31.837 31.823 -0.217 0.000 1.099 410 V HN 0.851 nan 8.190 nan 0.000 0.476 411 A N 1.907 124.717 122.820 -0.018 0.000 2.531 411 A HA 0.475 4.792 4.320 -0.006 0.000 0.236 411 A C 1.380 178.962 177.584 -0.003 0.000 1.062 411 A CA 0.339 52.366 52.037 -0.017 0.000 0.760 411 A CB -0.167 18.818 19.000 -0.025 0.000 0.995 411 A HN 1.791 nan 8.150 nan 0.000 0.501 412 G N 0.284 109.028 108.800 -0.092 0.000 3.088 412 G HA2 0.404 4.360 3.960 -0.006 0.000 0.217 412 G HA3 0.404 4.360 3.960 -0.006 0.000 0.217 412 G C 0.401 175.169 174.900 -0.220 0.000 1.159 412 G CA 0.883 45.946 45.100 -0.062 0.000 0.760 412 G HN 1.639 nan 8.290 nan 0.000 0.550 413 S N -1.660 113.680 115.700 -0.600 0.000 2.587 413 S HA 0.358 4.825 4.470 -0.006 0.000 0.269 413 S C 0.267 174.193 174.600 -1.123 0.000 1.154 413 S CA -0.590 57.129 58.200 -0.801 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 1.535 122.300 121.223 -0.763 0.000 2.056 414 L HA 0.184 4.521 4.340 -0.006 0.000 0.207 414 L C 2.515 179.304 176.870 -0.136 0.000 1.078 414 L CA 2.444 57.125 54.840 -0.265 0.000 0.749 414 L CB -0.995 41.112 42.059 0.080 0.000 0.901 414 L HN 1.026 nan 8.230 nan 0.000 0.433 415 E N -0.532 119.595 120.200 -0.121 0.000 2.130 415 E HA -0.337 4.010 4.350 -0.006 0.000 0.196 415 E C 2.075 178.636 176.600 -0.065 0.000 0.998 415 E CA 1.748 58.109 56.400 -0.065 0.000 0.806 415 E CB -0.126 29.538 29.700 -0.060 0.000 0.738 415 E HN 0.725 nan 8.360 nan 0.000 0.459 416 E N -0.404 119.725 120.200 -0.118 0.000 2.107 416 E HA -0.144 4.203 4.350 -0.006 0.000 0.191 416 E C 1.916 178.484 176.600 -0.054 0.000 0.982 416 E CA 0.853 57.199 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 1.212 123.992 122.820 -0.066 0.000 1.898 417 A HA -0.100 4.217 4.320 -0.006 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 -0.810 120.452 121.223 0.064 0.000 2.046 418 L HA -0.218 4.119 4.340 -0.006 0.000 0.208 418 L C 2.451 179.357 176.870 0.059 0.000 1.077 418 L CA 1.757 56.649 54.840 0.086 0.000 0.747 418 L CB -0.716 41.384 42.059 0.068 0.000 0.896 418 L HN 0.501 nan 8.230 nan 0.000 0.432 419 N N -0.126 118.592 118.700 0.031 0.000 2.043 419 N HA -0.203 4.533 4.740 -0.006 0.000 0.193 419 N C 1.908 177.438 175.510 0.034 0.000 1.037 419 N CA 1.605 54.669 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 4.133 4.320 -0.006 0.000 0.218 420 A C 2.127 179.756 177.584 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 0.173 121.441 121.223 0.075 0.000 2.083 421 L HA -0.171 4.165 4.340 -0.006 0.000 0.209 421 L C 1.979 178.866 176.870 0.028 0.000 1.083 421 L CA 2.810 57.684 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 -0.555 119.868 120.400 0.039 0.000 2.087 422 D HA -0.219 4.417 4.640 -0.006 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 0.438 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 -0.068 4.268 4.340 -0.006 0.000 0.205 423 L C 1.666 178.572 176.870 0.060 0.000 1.073 423 L CA 1.161 56.025 54.840 0.040 0.000 0.744 423 L CB -0.599 41.484 42.059 0.039 0.000 0.898 423 L HN 0.006 nan 8.230 nan 0.000 0.435 424 D N 0.409 120.865 120.400 0.093 0.000 2.494 424 D HA -0.058 4.578 4.640 -0.006 0.000 0.249 424 D C 1.787 178.200 176.300 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 -0.504 120.022 120.500 0.044 0.000 2.236 425 R HA 0.010 4.346 4.340 -0.006 0.000 0.208 425 R C 1.178 177.372 176.300 -0.177 0.000 1.036 425 R CA 0.346 56.378 56.100 -0.113 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 1.791 121.973 120.200 -0.030 0.000 2.097 426 E HA -0.218 4.129 4.350 -0.006 0.000 0.196 426 E C 1.789 178.344 176.600 -0.076 0.000 1.000 426 E CA 1.714 58.094 56.400 -0.033 0.000 0.804 426 E CB -0.465 29.257 29.700 0.036 0.000 0.740 426 E HN 0.663 nan 8.360 nan 0.000 0.454 427 F N -0.283 119.531 119.950 -0.226 0.000 2.333 427 F HA -0.121 4.402 4.527 -0.005 0.000 0.300 427 F C 1.756 177.411 175.800 -0.242 0.000 1.083 427 F CA 0.561 58.400 58.000 -0.269 0.000 1.395 427 F CB -0.212 38.459 39.000 -0.549 0.000 1.056 427 F HN -0.070 nan 8.300 nan 0.000 0.529 428 L N 1.099 121.709 121.223 -1.021 0.000 2.202 428 L HA 0.057 4.393 4.340 -0.006 0.000 0.205 428 L C 2.156 178.845 176.870 -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 -1.281 0.000 0.942 428 L HN 0.178 nan 8.230 nan 0.000 0.452 429 K N 0.096 120.346 120.400 -0.249 0.000 2.439 429 K HA 0.116 4.432 4.320 -0.006 0.000 0.197 429 K C 0.892 177.416 176.600 -0.127 0.000 1.041 429 K CA 0.339 56.557 56.287 -0.115 0.000 0.970 429 K CB -0.067 32.381 32.500 -0.087 0.000 0.773 429 K HN 0.224 nan 8.250 nan 0.000 0.479 430 A N 1.083 123.793 122.820 -0.184 0.000 2.565 430 A HA 0.290 4.606 4.320 -0.006 0.000 0.237 430 A C 1.301 178.649 177.584 -0.393 0.000 1.053 430 A CA 0.842 52.749 52.037 -0.217 0.000 0.755 430 A CB -0.470 18.388 19.000 -0.236 0.000 0.980 430 A HN 0.535 nan 8.150 nan 0.000 0.506 431 G N 1.003 109.713 108.800 -0.149 0.000 2.180 431 G HA2 0.108 4.065 3.960 -0.006 0.000 0.263 431 G HA3 0.108 4.065 3.960 -0.006 0.000 0.263 431 G C 1.689 176.566 174.900 -0.039 0.000 0.989 431 G CA 1.111 46.211 45.100 -0.001 0.000 0.692 431 G HN 2.837 nan 8.290 nan 0.000 0.526 432 G N -2.276 106.483 108.800 -0.068 0.000 2.203 432 G HA2 -0.173 3.784 3.960 -0.006 0.000 0.263 432 G HA3 -0.173 3.784 3.960 -0.006 0.000 0.263 432 G C 1.348 176.192 174.900 -0.093 0.000 1.012 432 G CA 1.185 46.251 45.100 -0.058 0.000 0.749 432 G HN 1.457 nan 8.290 nan 0.000 0.512 433 V N -1.007 118.828 119.914 -0.131 0.000 2.223 433 V HA 0.116 4.233 4.120 -0.006 0.000 0.244 433 V C 1.451 177.393 176.094 -0.253 0.000 1.045 433 V CA 1.789 63.983 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 0.550 120.379 119.950 -0.203 0.000 2.420 434 F HA 0.452 4.975 4.527 -0.005 0.000 0.342 434 F C 0.707 176.408 175.800 -0.165 0.000 1.113 434 F CA -0.539 57.345 58.000 -0.194 0.000 1.059 434 F CB 1.356 40.212 39.000 -0.240 0.000 1.128 434 F HN 0.075 nan 8.300 nan 0.000 0.475 435 T N -1.173 113.386 114.554 0.010 0.000 2.927 435 T HA 0.217 4.563 4.350 -0.006 0.000 0.281 435 T C 0.831 175.536 174.700 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 0.973 121.370 120.400 -0.004 0.000 2.104 436 D HA -0.105 4.531 4.640 -0.006 0.000 0.194 436 D C 1.908 178.217 176.300 0.015 0.000 0.994 436 D CA 1.590 55.592 54.000 0.003 0.000 0.830 436 D CB -0.074 40.725 40.800 -0.001 0.000 0.959 436 D HN 0.752 nan 8.370 nan 0.000 0.452 437 E N 1.261 121.464 120.200 0.005 0.000 2.085 437 E HA -0.117 4.229 4.350 -0.006 0.000 0.194 437 E C 2.049 178.661 176.600 0.020 0.000 0.994 437 E CA 1.155 57.563 56.400 0.012 0.000 0.801 437 E CB -0.412 29.288 29.700 -0.000 0.000 0.743 437 E HN 0.247 nan 8.360 nan 0.000 0.453 438 A N 0.936 123.751 122.820 -0.009 0.000 1.883 438 A HA -0.186 4.130 4.320 -0.006 0.000 0.217 438 A C 2.304 179.955 177.584 0.111 0.000 1.186 438 A CA 1.466 53.504 52.037 0.002 0.000 0.624 438 A CB -0.718 18.244 19.000 -0.063 0.000 0.822 438 A HN 0.210 nan 8.150 nan 0.000 0.444 439 I N -0.246 120.390 120.570 0.110 0.000 2.202 439 I HA -0.211 3.956 4.170 -0.006 0.000 0.242 439 I C 1.789 177.988 176.117 0.137 0.000 1.091 439 I CA 1.463 62.829 61.300 0.110 0.000 1.368 439 I CB -0.520 37.492 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 -0.126 4.510 4.640 -0.006 0.000 0.199 440 D C 2.244 178.610 176.300 0.109 0.000 0.984 440 D CA 1.461 55.514 54.000 0.088 0.000 0.834 440 D CB -0.106 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 0.341 123.235 122.820 0.124 0.000 1.877 441 A HA -0.221 4.095 4.320 -0.006 0.000 0.216 441 A C 2.198 179.881 177.584 0.165 0.000 1.186 441 A CA 1.252 53.371 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 4.351 4.550 -0.006 0.000 0.284 442 Y C 2.071 178.015 175.900 0.073 0.000 1.143 442 Y CA 1.925 60.081 58.100 0.094 0.000 1.135 442 Y CB -0.262 38.264 38.460 0.110 0.000 0.980 442 Y HN 0.255 nan 8.280 nan 0.000 0.499 443 I N 0.118 120.825 120.570 0.229 0.000 2.248 443 I HA -0.387 3.779 4.170 -0.006 0.000 0.248 443 I C 2.583 178.709 176.117 0.015 0.000 1.107 443 I CA 1.307 62.678 61.300 0.118 0.000 1.373 443 I CB -0.636 37.442 38.000 0.130 0.000 1.055 443 I HN 0.403 nan 8.210 nan 0.000 0.418 444 A N 0.623 123.457 122.820 0.025 0.000 1.897 444 A HA -0.105 4.212 4.320 -0.006 0.000 0.215 444 A C 2.280 179.848 177.584 -0.027 0.000 1.181 444 A CA 1.056 53.098 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 -0.834 120.354 121.223 -0.059 0.000 1.994 445 L HA -0.193 4.144 4.340 -0.006 0.000 0.208 445 L C 2.803 179.600 176.870 -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 41.532 42.059 -0.124 0.000 0.892 445 L HN 0.269 nan 8.230 nan 0.000 0.431 446 R N -0.164 120.214 120.500 -0.205 0.000 2.148 446 R HA -0.124 4.213 4.340 -0.006 0.000 0.227 446 R C 2.213 178.474 176.300 -0.066 0.000 1.103 446 R CA 0.959 56.961 56.100 -0.163 0.000 0.983 446 R CB -0.683 29.473 30.300 -0.240 0.000 0.874 446 R HN 0.306 nan 8.270 nan 0.000 0.451 447 R N 1.391 121.863 120.500 -0.048 0.000 2.115 447 R HA -0.119 4.218 4.340 -0.006 0.000 0.230 447 R C 2.130 178.422 176.300 -0.012 0.000 1.111 447 R CA 1.610 57.700 56.100 -0.016 0.000 0.976 447 R CB 0.052 30.349 30.300 -0.004 0.000 0.870 447 R HN 0.491 nan 8.270 nan 0.000 0.445 448 E N -0.307 119.882 120.200 -0.018 0.000 2.216 448 E HA -0.158 4.189 4.350 -0.006 0.000 0.192 448 E C 1.211 177.805 176.600 -0.010 0.000 0.988 448 E CA 0.916 57.310 56.400 -0.010 0.000 0.834 448 E CB 0.022 29.717 29.700 -0.010 0.000 0.772 448 E HN 0.422 nan 8.360 nan 0.000 0.479 449 E N 1.025 121.215 120.200 -0.017 0.000 2.072 449 E HA -0.176 4.171 4.350 -0.006 0.000 0.190 449 E C 1.611 178.213 176.600 0.004 0.000 0.982 449 E CA 1.223 57.617 56.400 -0.010 0.000 0.803 449 E CB -0.060 29.629 29.700 -0.018 0.000 0.755 449 E HN 0.248 nan 8.360 nan 0.000 0.453 450 D N 0.936 121.340 120.400 0.007 0.000 2.149 450 D HA -0.181 4.456 4.640 -0.006 0.000 0.198 450 D C 1.445 177.754 176.300 0.015 0.000 0.990 450 D CA 1.170 55.180 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 4.528 4.640 -0.006 0.000 0.197 451 D C 2.209 178.518 176.300 0.014 0.000 0.987 451 D CA 0.675 54.681 54.000 0.010 0.000 0.829 451 D CB -0.132 40.672 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 4.250 4.340 -0.006 0.000 0.238 452 R C 2.325 178.637 176.300 0.020 0.000 1.136 452 R CA 0.822 56.930 56.100 0.014 0.000 0.959 452 R CB -0.466 29.838 30.300 0.006 0.000 0.856 452 R HN 0.158 nan 8.270 nan 0.000 0.437 453 V N 0.676 120.603 119.914 0.023 0.000 2.453 453 V HA -0.170 3.946 4.120 -0.006 0.000 0.247 453 V C 2.281 178.405 176.094 0.050 0.000 1.048 453 V CA 1.527 63.849 62.300 0.037 0.000 1.049 453 V CB -0.466 31.383 31.823 0.044 0.000 0.672 453 V HN 0.278 nan 8.190 nan 0.000 0.457 454 R N -0.676 119.847 120.500 0.038 0.000 2.148 454 R HA 0.047 4.384 4.340 -0.006 0.000 0.223 454 R C 2.152 178.472 176.300 0.034 0.000 1.088 454 R CA 1.207 57.328 56.100 0.034 0.000 0.985 454 R CB -0.185 30.126 30.300 0.019 0.000 0.880 454 R HN 0.455 nan 8.270 nan 0.000 0.451 455 M N -0.593 119.026 119.600 0.032 0.000 2.476 455 M HA 0.024 4.501 4.480 -0.006 0.000 0.262 455 M C 0.212 176.539 176.300 0.045 0.000 1.111 455 M CA 0.694 56.013 55.300 0.031 0.000 1.127 455 M CB 0.589 33.203 32.600 0.024 0.000 1.376 455 M HN -0.153 nan 8.290 nan 0.000 0.465 456 T N 2.649 117.235 114.554 0.054 0.000 2.749 456 T HA 0.297 4.644 4.350 -0.006 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 0.625 69.523 68.868 0.050 0.000 0.904 456 T HN -0.008 nan 8.240 nan 0.000 0.500 457 P HA 0.055 nan 4.420 nan 0.000 0.264 457 P C -0.552 176.919 177.300 0.285 0.000 1.183 457 P CA 0.016 63.248 63.100 0.221 0.000 0.763 457 P CB 0.249 32.134 31.700 0.309 0.000 0.807 458 H N 4.127 123.310 119.070 0.189 0.000 2.489 458 H HA 0.215 4.767 4.556 -0.006 0.000 0.322 458 H C -1.503 173.988 175.328 0.272 0.000 1.091 458 H CA -2.090 54.056 56.048 0.165 0.000 1.291 458 H CB 1.213 31.029 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 1.371 178.926 177.300 0.424 0.000 1.154 459 P CA 1.215 64.508 63.100 0.323 0.000 0.872 459 P CB 0.203 31.950 31.700 0.079 0.000 0.790 460 V N -0.229 119.975 119.914 0.483 0.000 2.720 460 V HA -0.223 3.893 4.120 -0.006 0.000 0.256 460 V C 2.104 178.192 176.094 -0.011 0.000 1.082 460 V CA 1.677 64.043 62.300 0.109 0.000 1.101 460 V CB -1.171 30.563 31.823 -0.147 0.000 0.693 460 V HN 0.249 nan 8.190 nan 0.000 0.479 461 E N -0.611 119.641 120.200 0.087 0.000 2.268 461 E HA -0.152 4.195 4.350 -0.006 0.000 0.195 461 E C 1.987 178.524 176.600 -0.105 0.000 0.995 461 E CA 1.086 57.477 56.400 -0.015 0.000 0.836 461 E CB -0.129 29.618 29.700 0.078 0.000 0.763 461 E HN 0.657 nan 8.360 nan 0.000 0.491 462 F N 0.921 120.915 119.950 0.073 0.000 2.234 462 F HA -0.044 4.479 4.527 -0.006 0.000 0.296 462 F C 2.424 178.241 175.800 0.027 0.000 1.089 462 F CA 0.831 58.889 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 0.311 120.584 120.200 0.121 0.000 2.077 463 E HA -0.208 4.138 4.350 -0.006 0.000 0.193 463 E C 2.012 178.559 176.600 -0.090 0.000 0.989 463 E CA 1.178 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 -0.609 120.450 121.223 -0.274 0.000 2.131 464 L HA -0.060 4.277 4.340 -0.006 0.000 0.206 464 L C 1.192 177.738 176.870 -0.540 0.000 1.087 464 L CA 1.550 56.043 54.840 -0.579 0.000 0.767 464 L CB -0.265 41.083 42.059 -1.185 0.000 0.917 464 L HN 0.294 nan 8.230 nan 0.000 0.441 465 Y N -4.586 115.704 120.300 -0.015 0.000 2.527 465 Y HA 0.107 4.653 4.550 -0.006 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 37.535 38.460 -0.112 0.000 1.252 465 Y HN 0.019 nan 8.280 nan 0.000 0.531 466 Y N 1.010 121.344 120.300 0.056 0.000 2.207 466 Y HA -0.213 4.334 4.550 -0.006 0.000 0.287 466 Y C 1.792 177.730 175.900 0.064 0.000 1.156 466 Y CA 1.912 60.056 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 4.596 4.470 -0.006 0.000 0.233 467 S C 0.519 175.116 174.600 -0.006 0.000 0.951 467 S CA -0.156 58.059 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 4.117 4.120 -0.006 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