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 1epx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSRVTVLQSQ LPAYNRLKTP YESELIATVK KLTTPGKGLL AADESIGSCT DATA SEQUENCE KRFQPIGLSN TEEHRRQYRA LMLEAEGFEQ YISGVILHDE TVGQKASNGQ DATA SEQUENCE TFPEYLTARG VVPGIKTDMG LCPLLEGAEG EQMTEGLDGY VKRASAYYKK DATA SEQUENCE GCRFCKWRNV YKIQNGTVSE SAVRFNAETL ARYAILSQMS GLVPIVEPEV DATA SEQUENCE MIDGKHDIDT CQRVSEHVWR EVVAALQRHG VIWEGCLLKP NMVVPGAESG DATA SEQUENCE KTAAPEQVAH YTVMTLARTM PAMLPGVMFL SGGLSEVQAS EYLNAINNSP DATA SEQUENCE LPRPYFLSFS YARALQSSAL KAWGGKESGL AAGRRAFLHR ARMNSMAQLG DATA SEQUENCE KYKRSDD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 S N 1.763 117.463 115.700 -0.001 0.000 2.563 2 S HA 0.610 5.079 4.470 -0.002 0.000 0.284 2 S C 0.257 174.855 174.600 -0.003 0.000 1.331 2 S CA 0.373 58.572 58.200 -0.002 0.000 1.047 2 S CB -0.159 63.040 63.200 -0.002 0.000 0.859 2 S HN 0.779 nan 8.310 nan 0.000 0.514 3 R N 0.593 121.090 120.500 -0.004 0.000 2.589 3 R HA 0.771 5.109 4.340 -0.002 0.000 0.293 3 R C -1.243 175.052 176.300 -0.008 0.000 0.963 3 R CA -0.822 55.275 56.100 -0.006 0.000 0.905 3 R CB 1.891 32.187 30.300 -0.007 0.000 1.144 3 R HN 0.448 nan 8.270 nan 0.000 0.459 4 V N 1.594 121.501 119.914 -0.010 0.000 2.808 4 V HA 0.332 4.451 4.120 -0.002 0.000 0.308 4 V C -0.895 175.188 176.094 -0.019 0.000 1.099 4 V CA -0.438 61.854 62.300 -0.013 0.000 0.920 4 V CB 2.642 34.459 31.823 -0.011 0.000 1.014 4 V HN 0.801 nan 8.190 nan 0.000 0.425 5 T N 6.348 120.889 114.554 -0.021 0.000 2.749 5 T HA 0.584 4.933 4.350 -0.002 0.000 0.295 5 T C -0.170 174.511 174.700 -0.032 0.000 0.936 5 T CA 0.008 62.091 62.100 -0.029 0.000 1.060 5 T CB 0.961 69.813 68.868 -0.027 0.000 0.904 5 T HN 1.059 nan 8.240 nan 0.000 0.500 6 V N 1.855 121.744 119.914 -0.042 0.000 3.155 6 V HA 0.692 4.811 4.120 -0.002 0.000 0.313 6 V C -0.380 175.677 176.094 -0.060 0.000 1.162 6 V CA -1.507 60.767 62.300 -0.044 0.000 1.048 6 V CB 1.322 33.122 31.823 -0.039 0.000 1.092 6 V HN 0.731 nan 8.190 nan 0.000 0.447 7 L N 1.281 122.471 121.223 -0.054 0.000 2.416 7 L HA 0.282 4.621 4.340 -0.002 0.000 0.272 7 L C 1.846 178.657 176.870 -0.099 0.000 1.161 7 L CA 0.228 55.029 54.840 -0.066 0.000 0.845 7 L CB 0.863 42.895 42.059 -0.045 0.000 1.119 7 L HN 0.941 nan 8.230 nan 0.000 0.464 8 Q N 1.309 121.017 119.800 -0.154 0.000 2.181 8 Q HA -0.203 4.136 4.340 -0.002 0.000 0.205 8 Q C 1.914 177.836 176.000 -0.131 0.000 0.980 8 Q CA 1.846 57.483 55.803 -0.277 0.000 0.862 8 Q CB 0.162 28.672 28.738 -0.381 0.000 0.905 8 Q HN 0.900 nan 8.270 nan 0.000 0.429 9 S N -0.700 114.967 115.700 -0.055 0.000 2.547 9 S HA -0.123 4.346 4.470 -0.002 0.000 0.235 9 S C 1.321 175.927 174.600 0.010 0.000 0.980 9 S CA 0.753 58.955 58.200 0.004 0.000 0.941 9 S CB 0.004 63.202 63.200 -0.003 0.000 0.763 9 S HN 0.433 nan 8.310 nan 0.000 0.532 10 Q N 0.274 120.068 119.800 -0.010 0.000 2.360 10 Q HA 0.360 4.698 4.340 -0.002 0.000 0.202 10 Q C -0.341 175.671 176.000 0.020 0.000 0.915 10 Q CA 0.020 55.823 55.803 -0.001 0.000 0.943 10 Q CB 0.089 28.819 28.738 -0.013 0.000 1.064 10 Q HN 0.570 nan 8.270 nan 0.000 0.511 11 L N 1.058 122.312 121.223 0.050 0.000 2.289 11 L HA 0.216 4.555 4.340 -0.002 0.000 0.285 11 L C -1.666 175.292 176.870 0.147 0.000 1.049 11 L CA -1.972 52.936 54.840 0.114 0.000 0.804 11 L CB 0.797 42.964 42.059 0.180 0.000 1.195 11 L HN -0.146 nan 8.230 nan 0.000 0.428 12 P HA -0.211 nan 4.420 nan 0.000 0.216 12 P C 1.165 178.492 177.300 0.046 0.000 1.150 12 P CA 1.282 64.414 63.100 0.053 0.000 0.843 12 P CB 0.268 31.984 31.700 0.028 0.000 0.787 13 A N -2.545 120.309 122.820 0.057 0.000 2.206 13 A HA -0.082 4.237 4.320 -0.002 0.000 0.211 13 A C 0.671 178.078 177.584 -0.295 0.000 1.158 13 A CA 0.734 52.690 52.037 -0.135 0.000 0.761 13 A CB -1.187 17.663 19.000 -0.250 0.000 0.801 13 A HN 0.198 nan 8.150 nan 0.000 0.473 14 Y N -0.579 119.720 120.300 -0.003 0.000 2.764 14 Y HA 0.250 4.799 4.550 -0.002 0.000 0.350 14 Y C 1.078 176.973 175.900 -0.008 0.000 0.982 14 Y CA -0.493 57.605 58.100 -0.003 0.000 1.431 14 Y CB -0.147 38.309 38.460 -0.006 0.000 1.326 14 Y HN 0.326 nan 8.280 nan 0.000 0.550 15 N N 0.829 119.563 118.700 0.057 0.000 2.235 15 N HA 0.041 4.780 4.740 -0.002 0.000 0.209 15 N C 0.310 175.826 175.510 0.010 0.000 1.122 15 N CA -0.153 52.916 53.050 0.033 0.000 0.845 15 N CB 0.293 38.784 38.487 0.006 0.000 1.004 15 N HN 0.214 nan 8.380 nan 0.000 0.499 16 R N 0.654 121.162 120.500 0.013 0.000 2.590 16 R HA 0.086 4.425 4.340 -0.002 0.000 0.274 16 R C -0.319 175.976 176.300 -0.007 0.000 1.061 16 R CA -0.542 55.558 56.100 -0.001 0.000 1.081 16 R CB 0.303 30.608 30.300 0.009 0.000 0.984 16 R HN 0.127 nan 8.270 nan 0.000 0.448 17 L N 3.341 124.546 121.223 -0.031 0.000 2.525 17 L HA 0.108 4.447 4.340 -0.002 0.000 0.278 17 L C -0.214 176.645 176.870 -0.018 0.000 1.218 17 L CA 1.242 56.063 54.840 -0.033 0.000 0.878 17 L CB 0.330 42.352 42.059 -0.061 0.000 1.127 17 L HN 0.736 nan 8.230 nan 0.000 0.492 18 K N 3.240 123.633 120.400 -0.012 0.000 2.334 18 K HA 0.614 4.933 4.320 -0.002 0.000 0.265 18 K C -0.321 176.271 176.600 -0.014 0.000 1.039 18 K CA -0.061 56.221 56.287 -0.009 0.000 0.920 18 K CB 1.165 33.663 32.500 -0.005 0.000 1.160 18 K HN 0.715 nan 8.250 nan 0.000 0.451 19 T N 2.879 117.427 114.554 -0.010 0.000 2.886 19 T HA 0.559 4.908 4.350 -0.002 0.000 0.292 19 T C -1.945 172.730 174.700 -0.042 0.000 1.012 19 T CA -1.581 60.514 62.100 -0.007 0.000 0.982 19 T CB 1.730 70.632 68.868 0.056 0.000 1.018 19 T HN 0.321 nan 8.240 nan 0.000 0.451 20 P HA 0.036 nan 4.420 nan 0.000 0.230 20 P C 0.441 177.614 177.300 -0.210 0.000 1.158 20 P CA 0.693 63.670 63.100 -0.205 0.000 0.769 20 P CB -0.064 31.434 31.700 -0.338 0.000 0.807 21 Y N 0.052 120.327 120.300 -0.042 0.000 2.490 21 Y HA 0.087 4.636 4.550 -0.002 0.000 0.281 21 Y C 2.412 178.309 175.900 -0.006 0.000 1.174 21 Y CA -0.097 57.989 58.100 -0.024 0.000 1.295 21 Y CB -0.611 37.826 38.460 -0.039 0.000 1.062 21 Y HN 0.052 nan 8.280 nan 0.000 0.522 22 E N 0.664 120.929 120.200 0.109 0.000 2.068 22 E HA -0.306 4.043 4.350 -0.002 0.000 0.207 22 E C 2.279 178.918 176.600 0.064 0.000 1.032 22 E CA 2.474 58.915 56.400 0.067 0.000 0.839 22 E CB -0.018 29.700 29.700 0.030 0.000 0.758 22 E HN 0.489 nan 8.360 nan 0.000 0.457 23 S N -0.101 115.632 115.700 0.056 0.000 2.399 23 S HA -0.214 4.255 4.470 -0.002 0.000 0.231 23 S C 2.010 176.647 174.600 0.063 0.000 1.022 23 S CA 1.422 59.650 58.200 0.047 0.000 0.983 23 S CB -0.241 62.977 63.200 0.030 0.000 0.803 23 S HN 0.419 nan 8.310 nan 0.000 0.480 24 E N 1.148 121.412 120.200 0.107 0.000 2.152 24 E HA -0.017 4.332 4.350 -0.002 0.000 0.192 24 E C 1.947 178.604 176.600 0.096 0.000 0.983 24 E CA 0.685 57.157 56.400 0.120 0.000 0.818 24 E CB -0.241 29.589 29.700 0.217 0.000 0.758 24 E HN 0.603 nan 8.360 nan 0.000 0.467 25 L N 0.600 121.882 121.223 0.099 0.000 2.046 25 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 25 L C 2.478 179.361 176.870 0.021 0.000 1.077 25 L CA 0.923 55.796 54.840 0.055 0.000 0.747 25 L CB -0.306 41.777 42.059 0.040 0.000 0.896 25 L HN 0.230 nan 8.230 nan 0.000 0.432 26 I N -0.148 120.434 120.570 0.020 0.000 2.315 26 I HA -0.264 3.905 4.170 -0.002 0.000 0.248 26 I C 2.784 178.891 176.117 -0.017 0.000 1.117 26 I CA 1.032 62.332 61.300 -0.000 0.000 1.404 26 I CB -0.418 37.587 38.000 0.008 0.000 1.071 26 I HN 0.207 nan 8.210 nan 0.000 0.419 27 A N 0.394 123.212 122.820 -0.004 0.000 1.902 27 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 27 A C 2.371 179.932 177.584 -0.038 0.000 1.181 27 A CA 2.407 54.434 52.037 -0.018 0.000 0.623 27 A CB -1.006 17.995 19.000 0.002 0.000 0.818 27 A HN 0.370 nan 8.150 nan 0.000 0.443 28 T N -0.503 114.036 114.554 -0.024 0.000 2.777 28 T HA -0.100 4.249 4.350 -0.002 0.000 0.266 28 T C 1.869 176.504 174.700 -0.107 0.000 1.040 28 T CA 1.424 63.496 62.100 -0.046 0.000 1.141 28 T CB -0.411 68.459 68.868 0.004 0.000 0.868 28 T HN 0.134 nan 8.240 nan 0.000 0.444 29 V N 1.818 121.676 119.914 -0.093 0.000 2.332 29 V HA -0.214 3.905 4.120 -0.002 0.000 0.248 29 V C 3.053 179.041 176.094 -0.177 0.000 1.055 29 V CA 2.378 64.598 62.300 -0.133 0.000 1.038 29 V CB -1.083 30.691 31.823 -0.082 0.000 0.651 29 V HN 0.651 nan 8.190 nan 0.000 0.450 30 K N 0.236 120.551 120.400 -0.141 0.000 2.063 30 K HA -0.260 4.059 4.320 -0.002 0.000 0.208 30 K C 2.315 178.790 176.600 -0.209 0.000 1.048 30 K CA 2.429 58.617 56.287 -0.165 0.000 0.928 30 K CB -1.228 31.206 32.500 -0.111 0.000 0.713 30 K HN 0.628 nan 8.250 nan 0.000 0.442 31 K N 0.887 121.181 120.400 -0.177 0.000 2.097 31 K HA 0.157 4.476 4.320 -0.002 0.000 0.206 31 K C 2.232 178.676 176.600 -0.261 0.000 1.049 31 K CA 1.466 57.641 56.287 -0.187 0.000 0.933 31 K CB -0.661 31.758 32.500 -0.135 0.000 0.717 31 K HN 0.461 nan 8.250 nan 0.000 0.442 32 L N 1.561 122.600 121.223 -0.306 0.000 2.552 32 L HA 0.018 4.357 4.340 -0.002 0.000 0.227 32 L C 1.372 177.958 176.870 -0.473 0.000 1.146 32 L CA 1.234 55.848 54.840 -0.376 0.000 0.858 32 L CB 0.020 41.819 42.059 -0.434 0.000 0.969 32 L HN 0.568 nan 8.230 nan 0.000 0.451 33 T N -4.315 109.870 114.554 -0.615 0.000 3.313 33 T HA 0.185 4.534 4.350 -0.002 0.000 0.263 33 T C 0.332 174.247 174.700 -1.307 0.000 0.983 33 T CA -0.411 60.908 62.100 -1.302 0.000 0.963 33 T CB -0.095 68.224 68.868 -0.914 0.000 1.141 33 T HN -0.141 nan 8.240 nan 0.000 0.526 34 T N 4.957 119.066 114.554 -0.743 0.000 2.794 34 T HA 0.365 4.714 4.350 -0.002 0.000 0.296 34 T C -2.534 172.100 174.700 -0.109 0.000 0.949 34 T CA -1.061 60.831 62.100 -0.346 0.000 1.101 34 T CB 0.837 69.591 68.868 -0.190 0.000 0.905 34 T HN 0.178 nan 8.240 nan 0.000 0.516 35 P HA 0.168 nan 4.420 nan 0.000 0.265 35 P C 1.068 178.501 177.300 0.221 0.000 1.193 35 P CA 0.637 63.912 63.100 0.292 0.000 0.765 35 P CB 0.247 32.045 31.700 0.162 0.000 0.823 36 G N 1.392 110.344 108.800 0.255 0.000 2.166 36 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.260 36 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.260 36 G C 0.063 175.111 174.900 0.247 0.000 0.986 36 G CA 0.249 45.476 45.100 0.213 0.000 0.683 36 G HN 0.555 nan 8.290 nan 0.000 0.527 37 K N -0.509 120.028 120.400 0.229 0.000 2.295 37 K HA 0.724 5.043 4.320 -0.002 0.000 0.239 37 K C 0.477 176.992 176.600 -0.141 0.000 0.991 37 K CA -0.275 56.082 56.287 0.118 0.000 0.845 37 K CB 2.095 34.606 32.500 0.019 0.000 1.197 37 K HN 0.364 nan 8.250 nan 0.000 0.441 38 G N 0.500 108.982 108.800 -0.530 0.000 2.827 38 G HA2 0.581 4.540 3.960 -0.002 0.000 0.296 38 G HA3 0.581 4.540 3.960 -0.002 0.000 0.296 38 G C -1.541 172.970 174.900 -0.648 0.000 1.362 38 G CA -0.856 43.386 45.100 -1.431 0.000 0.809 38 G HN 0.346 nan 8.290 nan 0.000 0.522 39 L N 0.037 120.963 121.223 -0.495 0.000 2.334 39 L HA 0.622 4.961 4.340 -0.002 0.000 0.273 39 L C -0.719 176.323 176.870 0.287 0.000 1.013 39 L CA -0.950 53.897 54.840 0.011 0.000 0.816 39 L CB 1.906 43.981 42.059 0.026 0.000 1.278 39 L HN 0.417 nan 8.230 nan 0.000 0.431 40 L N 2.541 123.969 121.223 0.341 0.000 2.275 40 L HA 0.672 5.011 4.340 -0.002 0.000 0.288 40 L C -0.036 176.986 176.870 0.252 0.000 1.046 40 L CA -0.117 54.940 54.840 0.362 0.000 0.805 40 L CB 1.298 43.584 42.059 0.379 0.000 1.193 40 L HN 0.665 nan 8.230 nan 0.000 0.426 41 A N 4.805 127.765 122.820 0.232 0.000 2.366 41 A HA 0.712 5.031 4.320 -0.002 0.000 0.322 41 A C 0.418 178.056 177.584 0.089 0.000 1.397 41 A CA 0.114 52.252 52.037 0.167 0.000 0.984 41 A CB 0.137 19.253 19.000 0.192 0.000 1.149 41 A HN 1.130 nan 8.150 nan 0.000 0.540 42 A N 2.842 125.674 122.820 0.019 0.000 2.676 42 A HA 0.378 4.697 4.320 -0.002 0.000 0.297 42 A C 0.477 178.033 177.584 -0.046 0.000 1.132 42 A CA 0.203 52.193 52.037 -0.079 0.000 0.972 42 A CB -0.050 18.831 19.000 -0.197 0.000 1.197 42 A HN 0.717 nan 8.150 nan 0.000 0.524 43 D N -0.242 120.172 120.400 0.025 0.000 2.336 43 D HA 0.068 4.707 4.640 -0.002 0.000 0.228 43 D C -0.302 176.100 176.300 0.172 0.000 1.120 43 D CA -0.110 53.939 54.000 0.081 0.000 0.839 43 D CB -0.195 40.606 40.800 0.002 0.000 0.932 43 D HN 0.361 nan 8.370 nan 0.000 0.509 44 E N 1.067 121.329 120.200 0.103 0.000 2.502 44 E HA 0.105 4.454 4.350 -0.002 0.000 0.261 44 E C 0.585 177.188 176.600 0.006 0.000 0.974 44 E CA -0.011 56.434 56.400 0.075 0.000 0.936 44 E CB 0.460 30.207 29.700 0.078 0.000 0.926 44 E HN 0.277 nan 8.360 nan 0.000 0.459 45 S N 2.327 118.031 115.700 0.006 0.000 2.584 45 S HA 0.118 4.587 4.470 -0.002 0.000 0.270 45 S C 1.246 175.721 174.600 -0.208 0.000 1.346 45 S CA -0.640 57.525 58.200 -0.059 0.000 1.018 45 S CB 0.500 63.714 63.200 0.023 0.000 0.899 45 S HN 0.543 nan 8.310 nan 0.000 0.542 46 I N 1.761 122.182 120.570 -0.249 0.000 2.208 46 I HA -0.135 4.034 4.170 -0.002 0.000 0.245 46 I C 2.724 178.749 176.117 -0.153 0.000 1.097 46 I CA 1.603 62.783 61.300 -0.200 0.000 1.363 46 I CB -1.214 36.712 38.000 -0.123 0.000 1.051 46 I HN 0.937 nan 8.210 nan 0.000 0.413 47 G N 0.683 109.421 108.800 -0.104 0.000 2.440 47 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.218 47 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.218 47 G C 1.791 176.617 174.900 -0.123 0.000 1.154 47 G CA 1.189 46.236 45.100 -0.089 0.000 0.767 47 G HN 0.522 nan 8.290 nan 0.000 0.552 48 S N -0.161 115.463 115.700 -0.127 0.000 2.419 48 S HA -0.164 4.305 4.470 -0.002 0.000 0.233 48 S C 2.243 176.694 174.600 -0.250 0.000 1.016 48 S CA 1.436 59.553 58.200 -0.139 0.000 0.974 48 S CB -0.909 62.232 63.200 -0.098 0.000 0.786 48 S HN 0.362 nan 8.310 nan 0.000 0.492 49 C N 1.792 120.871 119.300 -0.368 0.000 2.419 49 C HA -0.006 4.453 4.460 -0.002 0.000 0.281 49 C C 2.955 177.525 174.990 -0.701 0.000 1.336 49 C CA 1.024 59.576 59.018 -0.778 0.000 1.770 49 C CB -1.958 25.173 27.740 -1.015 0.000 1.929 49 C HN 0.682 nan 8.230 nan 0.000 0.509 50 T N 1.469 115.817 114.554 -0.342 0.000 2.635 50 T HA -0.193 4.156 4.350 -0.002 0.000 0.267 50 T C 2.414 177.038 174.700 -0.127 0.000 1.040 50 T CA 2.641 64.636 62.100 -0.176 0.000 1.156 50 T CB -0.400 68.413 68.868 -0.091 0.000 0.863 50 T HN 0.765 nan 8.240 nan 0.000 0.430 51 K N 1.475 121.800 120.400 -0.126 0.000 2.057 51 K HA 0.009 4.328 4.320 -0.002 0.000 0.206 51 K C 2.154 178.708 176.600 -0.077 0.000 1.050 51 K CA 1.813 58.053 56.287 -0.078 0.000 0.935 51 K CB -0.826 31.638 32.500 -0.060 0.000 0.715 51 K HN 0.445 nan 8.250 nan 0.000 0.439 52 R N -1.152 119.253 120.500 -0.158 0.000 2.091 52 R HA -0.076 4.263 4.340 -0.002 0.000 0.238 52 R C 1.681 178.010 176.300 0.050 0.000 1.136 52 R CA 1.969 57.991 56.100 -0.129 0.000 0.959 52 R CB -0.288 29.831 30.300 -0.301 0.000 0.856 52 R HN 0.455 nan 8.270 nan 0.000 0.437 53 F N 0.340 120.211 119.950 -0.132 0.000 2.743 53 F HA 0.123 4.648 4.527 -0.002 0.000 0.297 53 F C 2.727 178.460 175.800 -0.112 0.000 1.131 53 F CA 0.635 58.550 58.000 -0.140 0.000 1.426 53 F CB -1.114 37.808 39.000 -0.130 0.000 1.116 53 F HN 0.220 nan 8.300 nan 0.000 0.583 54 Q N 1.174 121.028 119.800 0.089 0.000 2.061 54 Q HA -0.170 4.169 4.340 -0.002 0.000 0.204 54 Q C -0.266 175.734 176.000 0.001 0.000 0.984 54 Q CA 2.000 57.822 55.803 0.032 0.000 0.846 54 Q CB -2.721 26.022 28.738 0.008 0.000 0.902 54 Q HN 0.237 nan 8.270 nan 0.000 0.421 55 P HA -0.112 nan 4.420 nan 0.000 0.217 55 P C 1.137 178.408 177.300 -0.048 0.000 1.148 55 P CA 1.466 64.554 63.100 -0.019 0.000 0.828 55 P CB -0.283 31.412 31.700 -0.009 0.000 0.783 56 I N -6.266 114.262 120.570 -0.070 0.000 3.904 56 I HA 0.470 4.639 4.170 -0.002 0.000 0.333 56 I C 0.837 176.833 176.117 -0.201 0.000 1.361 56 I CA 0.039 61.246 61.300 -0.155 0.000 1.116 56 I CB -0.753 37.112 38.000 -0.225 0.000 1.028 56 I HN -0.077 nan 8.210 nan 0.000 0.398 57 G N 2.834 111.558 108.800 -0.127 0.000 2.390 57 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.299 57 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.299 57 G C -0.355 174.436 174.900 -0.182 0.000 1.002 57 G CA 0.625 45.655 45.100 -0.117 0.000 0.979 57 G HN 0.490 nan 8.290 nan 0.000 0.513 58 L N 1.539 122.623 121.223 -0.231 0.000 2.282 58 L HA 0.723 5.062 4.340 -0.002 0.000 0.288 58 L C 0.805 177.611 176.870 -0.106 0.000 1.033 58 L CA -0.412 54.178 54.840 -0.416 0.000 0.807 58 L CB 1.492 43.028 42.059 -0.872 0.000 1.209 58 L HN 0.501 nan 8.230 nan 0.000 0.423 59 S N 2.873 118.594 115.700 0.034 0.000 2.564 59 S HA 0.193 4.662 4.470 -0.002 0.000 0.278 59 S C 0.237 175.134 174.600 0.495 0.000 1.333 59 S CA -0.598 57.763 58.200 0.269 0.000 1.048 59 S CB 0.368 63.709 63.200 0.236 0.000 0.900 59 S HN 0.694 nan 8.310 nan 0.000 0.505 60 N N 2.681 121.604 118.700 0.372 0.000 2.466 60 N HA 0.200 4.939 4.740 -0.002 0.000 0.263 60 N C -0.190 175.460 175.510 0.233 0.000 1.178 60 N CA -0.017 53.255 53.050 0.369 0.000 0.983 60 N CB -0.285 38.261 38.487 0.099 0.000 1.331 60 N HN 0.877 nan 8.380 nan 0.000 0.500 61 T N -0.813 113.897 114.554 0.259 0.000 2.907 61 T HA 0.308 4.657 4.350 -0.002 0.000 0.290 61 T C 1.022 175.788 174.700 0.109 0.000 1.066 61 T CA -0.787 61.357 62.100 0.074 0.000 1.012 61 T CB 1.610 70.395 68.868 -0.138 0.000 1.184 61 T HN 0.347 nan 8.240 nan 0.000 0.522 62 E N 0.369 120.597 120.200 0.048 0.000 2.051 62 E HA -0.235 4.114 4.350 -0.002 0.000 0.192 62 E C 1.822 178.479 176.600 0.094 0.000 0.991 62 E CA 1.833 58.274 56.400 0.069 0.000 0.799 62 E CB -0.179 29.545 29.700 0.040 0.000 0.748 62 E HN 0.774 nan 8.360 nan 0.000 0.449 63 E N -0.091 120.130 120.200 0.035 0.000 2.077 63 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 63 E C 1.753 178.450 176.600 0.161 0.000 0.989 63 E CA 1.956 58.387 56.400 0.051 0.000 0.800 63 E CB -0.313 29.369 29.700 -0.029 0.000 0.746 63 E HN 0.588 nan 8.360 nan 0.000 0.452 64 H N -0.878 118.279 119.070 0.145 0.000 2.457 64 H HA 0.102 4.657 4.556 -0.002 0.000 0.294 64 H C 2.148 177.656 175.328 0.300 0.000 1.064 64 H CA 0.753 56.899 56.048 0.164 0.000 1.330 64 H CB 0.189 29.999 29.762 0.080 0.000 1.395 64 H HN 0.045 nan 8.280 nan 0.000 0.541 65 R N 0.491 121.271 120.500 0.467 0.000 2.081 65 R HA -0.096 4.243 4.340 -0.002 0.000 0.235 65 R C 2.390 178.877 176.300 0.312 0.000 1.131 65 R CA 0.853 57.242 56.100 0.481 0.000 0.960 65 R CB -0.105 30.371 30.300 0.293 0.000 0.856 65 R HN 0.252 nan 8.270 nan 0.000 0.436 66 R N 1.059 121.697 120.500 0.229 0.000 2.091 66 R HA -0.189 4.150 4.340 -0.002 0.000 0.238 66 R C 2.089 178.482 176.300 0.156 0.000 1.136 66 R CA 1.751 57.971 56.100 0.201 0.000 0.959 66 R CB 0.001 30.420 30.300 0.198 0.000 0.856 66 R HN 0.326 nan 8.270 nan 0.000 0.437 67 Q N -1.064 118.854 119.800 0.198 0.000 2.119 67 Q HA -0.217 4.122 4.340 -0.002 0.000 0.201 67 Q C 1.799 177.752 176.000 -0.078 0.000 0.972 67 Q CA 1.605 57.501 55.803 0.154 0.000 0.847 67 Q CB -0.252 28.692 28.738 0.343 0.000 0.903 67 Q HN 0.413 nan 8.270 nan 0.000 0.433 68 Y N 1.273 121.511 120.300 -0.105 0.000 2.181 68 Y HA -0.173 4.376 4.550 -0.001 0.000 0.288 68 Y C 1.931 177.585 175.900 -0.409 0.000 1.146 68 Y CA 1.503 59.392 58.100 -0.353 0.000 1.164 68 Y CB -0.063 38.505 38.460 0.180 0.000 0.982 68 Y HN -0.152 nan 8.280 nan 0.000 0.515 69 R N 0.485 120.696 120.500 -0.482 0.000 2.075 69 R HA 0.024 4.362 4.340 -0.002 0.000 0.232 69 R C 2.589 178.504 176.300 -0.642 0.000 1.126 69 R CA 1.391 57.071 56.100 -0.700 0.000 0.963 69 R CB -0.983 28.934 30.300 -0.638 0.000 0.858 69 R HN 0.442 nan 8.270 nan 0.000 0.435 70 A N 0.659 123.231 122.820 -0.414 0.000 2.067 70 A HA -0.107 4.212 4.320 -0.002 0.000 0.219 70 A C 1.940 179.298 177.584 -0.377 0.000 1.158 70 A CA 1.008 52.876 52.037 -0.281 0.000 0.661 70 A CB -0.537 18.465 19.000 0.003 0.000 0.801 70 A HN 0.291 nan 8.150 nan 0.000 0.452 71 L N -0.638 120.260 121.223 -0.542 0.000 2.013 71 L HA -0.216 4.123 4.340 -0.002 0.000 0.212 71 L C 2.305 178.835 176.870 -0.566 0.000 1.073 71 L CA 2.647 57.095 54.840 -0.653 0.000 0.753 71 L CB -0.448 40.986 42.059 -1.042 0.000 0.890 71 L HN 0.469 nan 8.230 nan 0.000 0.432 72 M N -1.715 117.445 119.600 -0.734 0.000 2.299 72 M HA -0.008 4.471 4.480 -0.002 0.000 0.264 72 M C 2.095 177.883 176.300 -0.853 0.000 1.095 72 M CA 1.076 55.780 55.300 -0.993 0.000 1.165 72 M CB -0.304 31.419 32.600 -1.462 0.000 1.349 72 M HN 0.156 nan 8.290 nan 0.000 0.446 73 L N 0.032 120.819 121.223 -0.728 0.000 2.191 73 L HA -0.145 4.194 4.340 -0.002 0.000 0.212 73 L C 1.268 177.990 176.870 -0.247 0.000 1.103 73 L CA 1.138 55.619 54.840 -0.597 0.000 0.769 73 L CB -0.598 41.176 42.059 -0.475 0.000 0.908 73 L HN 0.390 nan 8.230 nan 0.000 0.438 74 E N 0.136 120.217 120.200 -0.198 0.000 2.499 74 E HA 0.210 4.559 4.350 -0.002 0.000 0.199 74 E C 0.408 177.053 176.600 0.075 0.000 1.016 74 E CA -0.320 56.093 56.400 0.022 0.000 0.933 74 E CB 0.571 30.224 29.700 -0.078 0.000 1.050 74 E HN 0.286 nan 8.360 nan 0.000 0.462 75 A N 1.949 124.762 122.820 -0.011 0.000 2.410 75 A HA 0.332 4.651 4.320 -0.002 0.000 0.292 75 A C 0.491 178.260 177.584 0.308 0.000 1.232 75 A CA 0.004 52.120 52.037 0.131 0.000 0.893 75 A CB -0.494 18.630 19.000 0.206 0.000 1.131 75 A HN 0.330 nan 8.150 nan 0.000 0.530 76 E N 1.504 121.859 120.200 0.259 0.000 2.529 76 E HA 0.396 4.745 4.350 -0.002 0.000 0.259 76 E C 1.372 178.120 176.600 0.247 0.000 0.966 76 E CA 0.489 57.045 56.400 0.259 0.000 0.937 76 E CB -0.207 29.596 29.700 0.170 0.000 0.923 76 E HN 2.454 nan 8.360 nan 0.000 0.468 77 G N 1.143 110.068 108.800 0.209 0.000 2.175 77 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.244 77 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.244 77 G C 0.898 175.847 174.900 0.082 0.000 0.982 77 G CA 0.952 46.104 45.100 0.086 0.000 0.641 77 G HN 1.722 nan 8.290 nan 0.000 0.527 78 F N 1.546 121.534 119.950 0.063 0.000 2.365 78 F HA 0.295 4.821 4.527 -0.002 0.000 0.300 78 F C 1.795 177.610 175.800 0.025 0.000 1.090 78 F CA 1.323 59.371 58.000 0.080 0.000 1.408 78 F CB -0.560 38.574 39.000 0.222 0.000 1.060 78 F HN 0.243 nan 8.300 nan 0.000 0.534 79 E N 0.998 120.761 120.200 -0.727 0.000 2.267 79 E HA -0.170 4.179 4.350 -0.002 0.000 0.197 79 E C 2.335 178.695 176.600 -0.400 0.000 0.998 79 E CA 1.763 57.778 56.400 -0.642 0.000 0.830 79 E CB -0.847 28.577 29.700 -0.460 0.000 0.751 79 E HN 0.725 nan 8.360 nan 0.000 0.491 80 Q N 0.019 119.543 119.800 -0.461 0.000 2.224 80 Q HA -0.120 4.219 4.340 -0.002 0.000 0.203 80 Q C 1.311 176.999 176.000 -0.520 0.000 0.970 80 Q CA 1.644 57.112 55.803 -0.559 0.000 0.865 80 Q CB -0.782 27.428 28.738 -0.879 0.000 0.922 80 Q HN 0.576 nan 8.270 nan 0.000 0.445 81 Y N -1.499 118.785 120.300 -0.026 0.000 2.430 81 Y HA 0.400 4.949 4.550 -0.002 0.000 0.248 81 Y C 0.440 176.411 175.900 0.119 0.000 1.108 81 Y CA -1.167 56.971 58.100 0.064 0.000 1.264 81 Y CB 1.086 39.594 38.460 0.081 0.000 1.172 81 Y HN 0.147 nan 8.280 nan 0.000 0.520 82 I N 0.845 121.493 120.570 0.129 0.000 2.406 82 I HA 0.186 4.354 4.170 -0.002 0.000 0.290 82 I C 0.897 176.986 176.117 -0.046 0.000 0.999 82 I CA -0.334 61.044 61.300 0.130 0.000 1.124 82 I CB 1.767 39.942 38.000 0.292 0.000 1.289 82 I HN 0.035 nan 8.210 nan 0.000 0.441 83 S N 3.278 118.937 115.700 -0.068 0.000 2.524 83 S HA 0.385 4.854 4.470 -0.002 0.000 0.216 83 S C 0.735 175.281 174.600 -0.090 0.000 0.987 83 S CA 0.005 58.132 58.200 -0.121 0.000 0.909 83 S CB 0.672 63.765 63.200 -0.178 0.000 0.781 83 S HN 0.832 nan 8.310 nan 0.000 0.521 84 G N -0.008 108.786 108.800 -0.011 0.000 2.632 84 G HA2 0.527 4.486 3.960 -0.002 0.000 0.292 84 G HA3 0.527 4.486 3.960 -0.002 0.000 0.292 84 G C -1.988 173.093 174.900 0.301 0.000 1.465 84 G CA -0.586 44.595 45.100 0.136 0.000 0.824 84 G HN 0.253 nan 8.290 nan 0.000 0.509 85 V N 1.016 121.192 119.914 0.437 0.000 2.638 85 V HA 0.463 4.582 4.120 -0.002 0.000 0.306 85 V C -0.189 176.044 176.094 0.232 0.000 1.052 85 V CA -0.636 61.857 62.300 0.321 0.000 0.885 85 V CB 1.843 33.797 31.823 0.218 0.000 0.999 85 V HN 0.685 nan 8.190 nan 0.000 0.424 86 I N 5.512 126.185 120.570 0.171 0.000 2.291 86 I HA 0.306 4.475 4.170 -0.002 0.000 0.292 86 I C -0.107 175.959 176.117 -0.086 0.000 1.064 86 I CA -0.028 61.250 61.300 -0.036 0.000 1.269 86 I CB 0.530 38.566 38.000 0.060 0.000 1.418 86 I HN 0.368 nan 8.210 nan 0.000 0.485 87 L N 5.496 126.611 121.223 -0.179 0.000 2.418 87 L HA 0.294 4.633 4.340 -0.002 0.000 0.265 87 L C 0.293 177.079 176.870 -0.139 0.000 1.143 87 L CA -0.547 54.208 54.840 -0.143 0.000 0.809 87 L CB 0.505 42.480 42.059 -0.140 0.000 1.124 87 L HN 0.521 nan 8.230 nan 0.000 0.456 88 H N 0.002 118.987 119.070 -0.142 0.000 2.562 88 H HA -0.014 4.541 4.556 -0.002 0.000 0.352 88 H C 0.560 175.830 175.328 -0.097 0.000 1.125 88 H CA 0.117 56.099 56.048 -0.111 0.000 1.379 88 H CB 1.075 30.795 29.762 -0.071 0.000 1.464 88 H HN 0.718 nan 8.280 nan 0.000 0.563 89 D N 1.972 122.085 120.400 -0.478 0.000 2.133 89 D HA -0.271 4.367 4.640 -0.002 0.000 0.192 89 D C 1.868 178.252 176.300 0.141 0.000 1.001 89 D CA 2.090 56.009 54.000 -0.134 0.000 0.844 89 D CB 0.008 40.723 40.800 -0.143 0.000 0.944 89 D HN 0.782 nan 8.370 nan 0.000 0.447 90 E N -1.134 119.293 120.200 0.377 0.000 2.077 90 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 90 E C 1.683 178.394 176.600 0.186 0.000 0.989 90 E CA 1.686 58.238 56.400 0.253 0.000 0.800 90 E CB -0.080 29.752 29.700 0.219 0.000 0.746 90 E HN 0.347 nan 8.360 nan 0.000 0.452 91 T N 0.458 115.119 114.554 0.179 0.000 2.915 91 T HA -0.080 4.269 4.350 -0.002 0.000 0.269 91 T C 1.918 176.741 174.700 0.207 0.000 1.071 91 T CA 0.886 63.083 62.100 0.162 0.000 1.132 91 T CB -0.082 68.797 68.868 0.018 0.000 0.878 91 T HN 0.024 nan 8.240 nan 0.000 0.479 92 V N 1.509 121.502 119.914 0.133 0.000 2.380 92 V HA -0.132 3.987 4.120 -0.002 0.000 0.251 92 V C 2.639 178.823 176.094 0.151 0.000 1.063 92 V CA 2.059 64.436 62.300 0.129 0.000 1.055 92 V CB -0.967 30.915 31.823 0.099 0.000 0.657 92 V HN 0.627 nan 8.190 nan 0.000 0.455 93 G N -1.554 107.331 108.800 0.141 0.000 3.042 93 G HA2 0.075 4.034 3.960 -0.002 0.000 0.212 93 G HA3 0.075 4.034 3.960 -0.002 0.000 0.212 93 G C 0.574 175.516 174.900 0.070 0.000 1.166 93 G CA -0.269 44.889 45.100 0.097 0.000 0.767 93 G HN 0.496 nan 8.290 nan 0.000 0.546 94 Q N 0.133 120.006 119.800 0.122 0.000 2.312 94 Q HA 0.453 4.792 4.340 -0.002 0.000 0.236 94 Q C -0.494 175.347 176.000 -0.266 0.000 0.965 94 Q CA 0.062 55.896 55.803 0.052 0.000 0.894 94 Q CB 1.195 30.082 28.738 0.248 0.000 1.225 94 Q HN 0.084 nan 8.270 nan 0.000 0.478 95 K N 0.413 120.546 120.400 -0.445 0.000 2.164 95 K HA 0.582 4.901 4.320 -0.002 0.000 0.258 95 K C -0.727 175.270 176.600 -1.005 0.000 0.951 95 K CA -0.541 55.370 56.287 -0.626 0.000 0.844 95 K CB 1.728 34.051 32.500 -0.295 0.000 1.099 95 K HN 0.638 nan 8.250 nan 0.000 0.435 96 A N 1.042 123.229 122.820 -1.055 0.000 2.267 96 A HA 0.128 4.447 4.320 -0.002 0.000 0.271 96 A C 1.047 178.402 177.584 -0.380 0.000 1.131 96 A CA -0.133 51.398 52.037 -0.844 0.000 0.818 96 A CB 0.237 18.774 19.000 -0.771 0.000 1.118 96 A HN 0.753 nan 8.150 nan 0.000 0.501 97 S N 0.622 116.179 115.700 -0.238 0.000 2.419 97 S HA -0.150 4.319 4.470 -0.002 0.000 0.233 97 S C 1.528 176.088 174.600 -0.067 0.000 1.016 97 S CA 1.524 59.659 58.200 -0.109 0.000 0.974 97 S CB -0.470 62.698 63.200 -0.053 0.000 0.786 97 S HN 0.878 nan 8.310 nan 0.000 0.492 98 N N 0.587 119.260 118.700 -0.045 0.000 2.383 98 N HA 0.152 4.891 4.740 -0.002 0.000 0.192 98 N C 1.014 176.518 175.510 -0.011 0.000 1.141 98 N CA 0.922 53.979 53.050 0.012 0.000 0.851 98 N CB -0.256 38.286 38.487 0.092 0.000 0.976 98 N HN 0.377 nan 8.380 nan 0.000 0.465 99 G N -0.643 108.117 108.800 -0.067 0.000 2.241 99 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.244 99 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.244 99 G C -0.145 174.713 174.900 -0.070 0.000 0.998 99 G CA 0.098 45.158 45.100 -0.065 0.000 0.621 99 G HN 0.500 nan 8.290 nan 0.000 0.519 100 Q N 1.595 121.369 119.800 -0.043 0.000 2.394 100 Q HA 0.484 4.823 4.340 -0.002 0.000 0.248 100 Q C 1.077 177.016 176.000 -0.102 0.000 0.992 100 Q CA 0.421 56.215 55.803 -0.013 0.000 0.888 100 Q CB 0.704 29.500 28.738 0.098 0.000 1.257 100 Q HN 0.550 nan 8.270 nan 0.000 0.462 101 T N -1.582 112.942 114.554 -0.050 0.000 2.856 101 T HA 0.071 4.420 4.350 -0.002 0.000 0.306 101 T C 0.779 175.475 174.700 -0.006 0.000 1.062 101 T CA -0.425 61.629 62.100 -0.076 0.000 1.083 101 T CB 0.296 69.170 68.868 0.010 0.000 0.984 101 T HN 0.391 nan 8.240 nan 0.000 0.542 102 F N 2.151 122.132 119.950 0.052 0.000 2.120 102 F HA 0.091 4.617 4.527 -0.002 0.000 0.300 102 F C -0.472 175.405 175.800 0.130 0.000 1.095 102 F CA 0.915 58.963 58.000 0.080 0.000 1.249 102 F CB -2.069 36.941 39.000 0.016 0.000 0.995 102 F HN 0.507 nan 8.300 nan 0.000 0.480 103 P HA -0.160 nan 4.420 nan 0.000 0.216 103 P C 1.325 178.710 177.300 0.141 0.000 1.150 103 P CA 1.745 64.941 63.100 0.161 0.000 0.837 103 P CB -0.044 31.707 31.700 0.084 0.000 0.786 104 E N -1.806 118.470 120.200 0.127 0.000 2.077 104 E HA -0.225 4.124 4.350 -0.002 0.000 0.193 104 E C 2.001 178.677 176.600 0.126 0.000 0.989 104 E CA 0.944 57.400 56.400 0.094 0.000 0.800 104 E CB -0.685 29.057 29.700 0.070 0.000 0.746 104 E HN 0.284 nan 8.360 nan 0.000 0.452 105 Y N 1.459 121.803 120.300 0.073 0.000 2.097 105 Y HA -0.260 4.289 4.550 -0.002 0.000 0.282 105 Y C 1.938 177.920 175.900 0.138 0.000 1.152 105 Y CA 1.589 59.752 58.100 0.104 0.000 1.136 105 Y CB -0.205 38.334 38.460 0.132 0.000 0.975 105 Y HN -0.052 nan 8.280 nan 0.000 0.498 106 L N -0.854 120.538 121.223 0.282 0.000 2.012 106 L HA -0.277 4.062 4.340 -0.002 0.000 0.210 106 L C 2.408 179.295 176.870 0.030 0.000 1.073 106 L CA 1.981 56.932 54.840 0.185 0.000 0.748 106 L CB -1.077 41.142 42.059 0.267 0.000 0.891 106 L HN 0.216 nan 8.230 nan 0.000 0.431 107 T N -0.171 114.404 114.554 0.035 0.000 2.788 107 T HA -0.161 4.187 4.350 -0.002 0.000 0.268 107 T C 1.901 176.570 174.700 -0.053 0.000 1.044 107 T CA 1.331 63.428 62.100 -0.006 0.000 1.139 107 T CB -0.208 68.661 68.868 0.002 0.000 0.867 107 T HN 0.458 nan 8.240 nan 0.000 0.454 108 A N 1.304 124.076 122.820 -0.082 0.000 2.121 108 A HA -0.014 4.305 4.320 -0.002 0.000 0.218 108 A C 2.107 179.602 177.584 -0.148 0.000 1.154 108 A CA 0.804 52.775 52.037 -0.109 0.000 0.679 108 A CB -0.149 18.780 19.000 -0.118 0.000 0.795 108 A HN 0.210 nan 8.150 nan 0.000 0.458 109 R N -1.044 119.340 120.500 -0.193 0.000 2.334 109 R HA 0.165 4.504 4.340 -0.002 0.000 0.220 109 R C 1.183 177.395 176.300 -0.146 0.000 0.917 109 R CA 0.641 56.626 56.100 -0.191 0.000 1.073 109 R CB -0.524 29.639 30.300 -0.229 0.000 1.056 109 R HN 0.743 nan 8.270 nan 0.000 0.506 110 G N 0.861 109.595 108.800 -0.110 0.000 2.148 110 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.254 110 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.254 110 G C 0.089 174.930 174.900 -0.098 0.000 0.981 110 G CA 0.290 45.332 45.100 -0.098 0.000 0.670 110 G HN 0.170 nan 8.290 nan 0.000 0.528 111 V N 1.044 120.912 119.914 -0.078 0.000 2.427 111 V HA 0.513 4.632 4.120 -0.002 0.000 0.286 111 V C 1.006 177.124 176.094 0.040 0.000 1.034 111 V CA -0.810 61.462 62.300 -0.045 0.000 0.893 111 V CB 1.843 33.641 31.823 -0.042 0.000 0.982 111 V HN 0.264 nan 8.190 nan 0.000 0.452 112 V N 7.954 127.906 119.914 0.063 0.000 2.572 112 V HA 0.204 4.323 4.120 -0.002 0.000 0.291 112 V C -2.144 174.124 176.094 0.291 0.000 1.039 112 V CA -1.208 61.185 62.300 0.154 0.000 1.055 112 V CB 0.969 32.877 31.823 0.143 0.000 0.969 112 V HN 0.775 nan 8.190 nan 0.000 0.482 113 P HA 0.464 nan 4.420 nan 0.000 0.292 113 P C -0.060 177.147 177.300 -0.155 0.000 1.287 113 P CA 0.055 63.198 63.100 0.072 0.000 0.800 113 P CB 1.505 33.225 31.700 0.033 0.000 0.945 114 G N 1.953 110.432 108.800 -0.534 0.000 2.685 114 G HA2 0.752 4.710 3.960 -0.002 0.000 0.298 114 G HA3 0.752 4.710 3.960 -0.002 0.000 0.298 114 G C -1.650 172.804 174.900 -0.742 0.000 1.277 114 G CA -0.704 43.558 45.100 -1.397 0.000 0.986 114 G HN 0.522 nan 8.290 nan 0.000 0.487 115 I N -0.831 119.330 120.570 -0.681 0.000 2.722 115 I HA 0.430 4.599 4.170 -0.002 0.000 0.292 115 I C -0.721 175.170 176.117 -0.377 0.000 1.267 115 I CA -1.103 59.875 61.300 -0.536 0.000 1.036 115 I CB 2.237 39.746 38.000 -0.818 0.000 1.281 115 I HN 0.351 nan 8.210 nan 0.000 0.423 116 K N 4.974 125.188 120.400 -0.310 0.000 2.349 116 K HA 0.255 4.574 4.320 -0.002 0.000 0.289 116 K C 0.320 176.796 176.600 -0.207 0.000 1.064 116 K CA 0.628 56.797 56.287 -0.196 0.000 0.947 116 K CB 0.638 33.031 32.500 -0.178 0.000 1.007 116 K HN 0.843 nan 8.250 nan 0.000 0.478 117 T N -0.361 114.176 114.554 -0.028 0.000 3.023 117 T HA -0.002 4.347 4.350 -0.002 0.000 0.253 117 T C 0.364 175.120 174.700 0.093 0.000 1.038 117 T CA -0.206 61.961 62.100 0.111 0.000 0.962 117 T CB -0.188 68.911 68.868 0.384 0.000 1.018 117 T HN 0.661 nan 8.240 nan 0.000 0.521 118 D N 1.200 121.449 120.400 -0.252 0.000 2.357 118 D HA 0.157 4.796 4.640 -0.002 0.000 0.242 118 D C 0.825 176.816 176.300 -0.514 0.000 1.153 118 D CA -0.591 52.864 54.000 -0.909 0.000 0.918 118 D CB 0.510 40.339 40.800 -1.620 0.000 1.181 118 D HN -0.076 nan 8.370 nan 0.000 0.435 119 M N 1.034 120.319 119.600 -0.525 0.000 2.560 119 M HA 0.334 4.813 4.480 -0.002 0.000 0.297 119 M C 0.635 176.798 176.300 -0.227 0.000 1.201 119 M CA 0.015 55.163 55.300 -0.253 0.000 0.973 119 M CB -0.465 32.072 32.600 -0.105 0.000 1.401 119 M HN 0.799 nan 8.290 nan 0.000 0.497 120 G N 1.190 109.805 108.800 -0.309 0.000 2.663 120 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.686 120 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.686 120 G C -1.009 173.788 174.900 -0.170 0.000 1.288 120 G CA -1.135 43.843 45.100 -0.203 0.000 0.836 120 G HN 0.305 nan 8.290 nan 0.000 0.584 121 L N -0.593 120.561 121.223 -0.115 0.000 2.375 121 L HA 0.643 4.982 4.340 -0.002 0.000 0.271 121 L C 0.625 177.469 176.870 -0.043 0.000 1.107 121 L CA -0.697 54.097 54.840 -0.076 0.000 0.806 121 L CB 1.264 43.288 42.059 -0.059 0.000 1.146 121 L HN 0.760 nan 8.230 nan 0.000 0.447 122 C N 1.567 120.854 119.300 -0.021 0.000 3.090 122 C HA 0.456 4.915 4.460 -0.002 0.000 0.305 122 C C -2.530 172.455 174.990 -0.008 0.000 1.292 122 C CA -1.459 57.554 59.018 -0.009 0.000 1.482 122 C CB 2.227 29.970 27.740 0.006 0.000 1.897 122 C HN 0.479 nan 8.230 nan 0.000 0.469 123 P HA 0.060 nan 4.420 nan 0.000 0.265 123 P C 0.547 177.826 177.300 -0.035 0.000 1.193 123 P CA 0.035 63.123 63.100 -0.021 0.000 0.765 123 P CB 0.384 32.071 31.700 -0.021 0.000 0.823 124 L N 5.850 127.046 121.223 -0.045 0.000 2.093 124 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 124 L C 1.301 178.087 176.870 -0.140 0.000 1.085 124 L CA 1.457 56.240 54.840 -0.094 0.000 0.755 124 L CB -0.956 41.062 42.059 -0.068 0.000 0.904 124 L HN 0.375 nan 8.230 nan 0.000 0.435 125 L N -1.392 119.777 121.223 -0.089 0.000 4.696 125 L HA -0.304 4.035 4.340 -0.002 0.000 0.425 125 L C 0.072 176.885 176.870 -0.095 0.000 1.115 125 L CA 0.641 55.432 54.840 -0.082 0.000 0.996 125 L CB -1.811 40.199 42.059 -0.082 0.000 2.077 125 L HN 0.483 nan 8.230 nan 0.000 0.792 126 E N -1.313 118.824 120.200 -0.106 0.000 2.433 126 E HA 0.650 4.999 4.350 -0.002 0.000 0.273 126 E C 0.640 177.213 176.600 -0.045 0.000 0.950 126 E CA -0.285 56.064 56.400 -0.085 0.000 0.796 126 E CB 2.009 31.631 29.700 -0.130 0.000 1.330 126 E HN 0.091 nan 8.360 nan 0.000 0.455 127 G N 0.461 109.251 108.800 -0.017 0.000 2.562 127 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.250 127 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.250 127 G C -0.310 174.593 174.900 0.006 0.000 1.269 127 G CA -0.318 44.786 45.100 0.006 0.000 0.919 127 G HN 0.770 nan 8.290 nan 0.000 0.574 128 A N -0.224 122.606 122.820 0.016 0.000 2.279 128 A HA 0.860 5.179 4.320 -0.002 0.000 0.303 128 A C 0.726 178.316 177.584 0.010 0.000 1.108 128 A CA 1.380 53.426 52.037 0.015 0.000 0.830 128 A CB 0.197 19.212 19.000 0.024 0.000 1.106 128 A HN 2.445 nan 8.150 nan 0.000 0.493 129 E N -0.370 119.835 120.200 0.008 0.000 2.452 129 E HA 0.408 4.757 4.350 -0.002 0.000 0.261 129 E C 1.320 177.926 176.600 0.010 0.000 0.987 129 E CA 0.520 56.923 56.400 0.005 0.000 0.926 129 E CB -0.310 29.393 29.700 0.006 0.000 0.934 129 E HN 2.571 nan 8.360 nan 0.000 0.452 130 G N 1.542 110.346 108.800 0.007 0.000 2.195 130 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.246 130 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.246 130 G C 0.326 175.233 174.900 0.011 0.000 0.984 130 G CA 0.348 45.454 45.100 0.011 0.000 0.633 130 G HN 0.736 nan 8.290 nan 0.000 0.525 131 E N 0.433 120.638 120.200 0.009 0.000 2.343 131 E HA 0.560 4.909 4.350 -0.002 0.000 0.269 131 E C 0.181 176.774 176.600 -0.011 0.000 1.047 131 E CA 0.079 56.482 56.400 0.006 0.000 0.874 131 E CB 0.655 30.366 29.700 0.018 0.000 1.033 131 E HN 0.503 nan 8.360 nan 0.000 0.409 132 Q N 1.445 121.231 119.800 -0.024 0.000 2.389 132 Q HA 0.397 4.736 4.340 -0.002 0.000 0.277 132 Q C -0.724 175.269 176.000 -0.012 0.000 1.082 132 Q CA -0.647 55.142 55.803 -0.023 0.000 0.810 132 Q CB 2.324 31.046 28.738 -0.028 0.000 1.374 132 Q HN 0.504 nan 8.270 nan 0.000 0.422 133 M N -1.222 118.402 119.600 0.039 0.000 2.679 133 M HA 0.739 5.218 4.480 -0.002 0.000 0.287 133 M C -0.555 175.799 176.300 0.090 0.000 1.202 133 M CA -0.448 54.939 55.300 0.145 0.000 0.911 133 M CB 1.495 34.258 32.600 0.271 0.000 1.556 133 M HN 0.264 nan 8.290 nan 0.000 0.511 134 T N 0.383 115.027 114.554 0.149 0.000 2.824 134 T HA 0.410 4.759 4.350 -0.002 0.000 0.282 134 T C -0.847 173.928 174.700 0.125 0.000 0.993 134 T CA -0.701 61.421 62.100 0.037 0.000 0.967 134 T CB 1.432 70.271 68.868 -0.049 0.000 0.960 134 T HN 0.622 nan 8.240 nan 0.000 0.441 135 E N 0.549 120.739 120.200 -0.016 0.000 2.250 135 E HA 0.590 4.939 4.350 -0.002 0.000 0.265 135 E C 0.779 177.362 176.600 -0.027 0.000 1.033 135 E CA -0.371 56.067 56.400 0.063 0.000 0.888 135 E CB 1.410 31.125 29.700 0.027 0.000 1.151 135 E HN 0.935 nan 8.360 nan 0.000 0.412 136 G N 0.492 109.426 108.800 0.223 0.000 2.370 136 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.174 136 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.174 136 G C 0.703 175.956 174.900 0.589 0.000 1.002 136 G CA -0.241 45.047 45.100 0.312 0.000 0.730 136 G HN 0.419 nan 8.290 nan 0.000 0.497 137 L N 0.787 122.320 121.223 0.517 0.000 2.217 137 L HA 0.189 4.528 4.340 -0.002 0.000 0.211 137 L C 0.647 177.675 176.870 0.263 0.000 1.107 137 L CA 0.415 55.444 54.840 0.316 0.000 0.783 137 L CB -0.297 41.810 42.059 0.081 0.000 0.919 137 L HN 0.061 nan 8.230 nan 0.000 0.442 138 D N 1.077 121.606 120.400 0.214 0.000 2.450 138 D HA 0.187 4.826 4.640 -0.002 0.000 0.247 138 D C 1.227 177.624 176.300 0.162 0.000 1.162 138 D CA 1.194 55.287 54.000 0.156 0.000 0.879 138 D CB 1.011 41.879 40.800 0.113 0.000 1.163 138 D HN 0.281 nan 8.370 nan 0.000 0.472 139 G N 2.278 111.156 108.800 0.131 0.000 2.166 139 G HA2 -0.427 3.532 3.960 -0.002 0.000 0.260 139 G HA3 -0.427 3.532 3.960 -0.002 0.000 0.260 139 G C 0.933 175.907 174.900 0.123 0.000 0.986 139 G CA 0.820 45.979 45.100 0.099 0.000 0.683 139 G HN 0.601 nan 8.290 nan 0.000 0.527 140 Y N 0.688 121.038 120.300 0.083 0.000 2.081 140 Y HA -0.168 4.381 4.550 -0.002 0.000 0.280 140 Y C 2.799 178.745 175.900 0.076 0.000 1.163 140 Y CA 2.838 61.005 58.100 0.113 0.000 1.135 140 Y CB -0.370 38.169 38.460 0.133 0.000 0.970 140 Y HN 0.221 nan 8.280 nan 0.000 0.498 141 V N 0.397 120.444 119.914 0.222 0.000 2.332 141 V HA -0.327 3.792 4.120 -0.002 0.000 0.248 141 V C 2.644 178.731 176.094 -0.012 0.000 1.055 141 V CA 2.655 65.023 62.300 0.114 0.000 1.038 141 V CB -1.704 30.189 31.823 0.116 0.000 0.651 141 V HN 0.546 nan 8.190 nan 0.000 0.450 142 K N 0.324 120.712 120.400 -0.021 0.000 2.026 142 K HA -0.189 4.130 4.320 -0.002 0.000 0.208 142 K C 2.193 178.707 176.600 -0.142 0.000 1.048 142 K CA 1.704 57.956 56.287 -0.059 0.000 0.929 142 K CB -0.691 31.782 32.500 -0.044 0.000 0.713 142 K HN 0.546 nan 8.250 nan 0.000 0.439 143 R N -0.380 120.003 120.500 -0.194 0.000 2.070 143 R HA -0.010 4.329 4.340 -0.002 0.000 0.233 143 R C 2.819 178.876 176.300 -0.405 0.000 1.137 143 R CA 1.275 57.167 56.100 -0.347 0.000 0.945 143 R CB -0.602 29.524 30.300 -0.289 0.000 0.845 143 R HN 0.487 nan 8.270 nan 0.000 0.430 144 A N 0.862 123.504 122.820 -0.295 0.000 1.933 144 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 144 A C 2.282 179.862 177.584 -0.006 0.000 1.175 144 A CA 1.766 53.743 52.037 -0.100 0.000 0.628 144 A CB -0.417 18.491 19.000 -0.153 0.000 0.814 144 A HN 0.242 nan 8.150 nan 0.000 0.444 145 S N -0.247 115.422 115.700 -0.052 0.000 2.382 145 S HA -0.020 4.449 4.470 -0.002 0.000 0.228 145 S C 2.277 176.890 174.600 0.022 0.000 1.027 145 S CA 1.126 59.325 58.200 -0.002 0.000 0.991 145 S CB -0.401 62.788 63.200 -0.019 0.000 0.823 145 S HN 0.798 nan 8.310 nan 0.000 0.469 146 A N 0.482 123.240 122.820 -0.104 0.000 1.930 146 A HA -0.049 4.270 4.320 -0.002 0.000 0.217 146 A C 1.849 179.381 177.584 -0.086 0.000 1.175 146 A CA 1.186 53.146 52.037 -0.129 0.000 0.627 146 A CB -0.835 18.006 19.000 -0.266 0.000 0.815 146 A HN 0.499 nan 8.150 nan 0.000 0.443 147 Y N -1.712 118.584 120.300 -0.006 0.000 2.181 147 Y HA -0.226 4.323 4.550 -0.002 0.000 0.288 147 Y C 2.278 178.176 175.900 -0.003 0.000 1.146 147 Y CA 1.107 59.193 58.100 -0.023 0.000 1.164 147 Y CB -1.131 37.292 38.460 -0.061 0.000 0.982 147 Y HN 0.527 nan 8.280 nan 0.000 0.515 148 Y N 0.878 121.224 120.300 0.077 0.000 2.181 148 Y HA -0.226 4.323 4.550 -0.002 0.000 0.288 148 Y C 2.275 178.189 175.900 0.024 0.000 1.146 148 Y CA 1.768 59.874 58.100 0.010 0.000 1.164 148 Y CB -0.243 38.182 38.460 -0.058 0.000 0.982 148 Y HN -0.039 nan 8.280 nan 0.000 0.515 149 K N 0.074 120.614 120.400 0.234 0.000 2.209 149 K HA -0.158 4.161 4.320 -0.002 0.000 0.204 149 K C 1.698 178.322 176.600 0.040 0.000 1.048 149 K CA 1.458 57.835 56.287 0.151 0.000 0.940 149 K CB -0.079 32.491 32.500 0.117 0.000 0.729 149 K HN 0.309 nan 8.250 nan 0.000 0.451 150 K N -0.874 119.548 120.400 0.038 0.000 2.487 150 K HA 0.014 4.333 4.320 -0.002 0.000 0.192 150 K C 0.789 177.388 176.600 -0.001 0.000 1.027 150 K CA 0.560 56.867 56.287 0.034 0.000 1.054 150 K CB 0.716 33.265 32.500 0.081 0.000 0.824 150 K HN 0.350 nan 8.250 nan 0.000 0.510 151 G N 0.683 109.438 108.800 -0.076 0.000 2.192 151 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.193 151 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.193 151 G C 0.207 175.021 174.900 -0.143 0.000 0.999 151 G CA -0.539 44.487 45.100 -0.122 0.000 0.659 151 G HN 0.261 nan 8.290 nan 0.000 0.503 152 C N 0.989 120.216 119.300 -0.121 0.000 2.605 152 C HA 0.682 5.141 4.460 -0.002 0.000 0.404 152 C C 1.545 176.445 174.990 -0.151 0.000 1.284 152 C CA -0.167 58.777 59.018 -0.123 0.000 2.199 152 C CB 1.047 28.719 27.740 -0.113 0.000 2.647 152 C HN 0.473 nan 8.230 nan 0.000 0.604 153 R N 0.540 121.009 120.500 -0.052 0.000 2.521 153 R HA 0.232 4.571 4.340 -0.002 0.000 0.289 153 R C -0.403 176.019 176.300 0.202 0.000 0.936 153 R CA 0.237 56.364 56.100 0.045 0.000 1.089 153 R CB 0.245 30.576 30.300 0.051 0.000 1.348 153 R HN 0.826 nan 8.270 nan 0.000 0.536 154 F N -0.658 119.284 119.950 -0.014 0.000 2.662 154 F HA 0.685 5.211 4.527 -0.002 0.000 0.312 154 F C -0.693 175.124 175.800 0.028 0.000 1.113 154 F CA -1.564 56.439 58.000 0.006 0.000 0.951 154 F CB 1.132 40.129 39.000 -0.004 0.000 1.344 154 F HN -0.070 nan 8.300 nan 0.000 0.462 155 C N 0.726 120.093 119.300 0.112 0.000 3.236 155 C HA 0.871 5.330 4.460 -0.002 0.000 0.312 155 C C -1.344 173.815 174.990 0.283 0.000 1.374 155 C CA -0.954 58.096 59.018 0.054 0.000 1.455 155 C CB 1.846 29.712 27.740 0.209 0.000 1.834 155 C HN 1.221 nan 8.230 nan 0.000 0.460 156 K N 0.675 121.207 120.400 0.219 0.000 2.464 156 K HA 0.564 4.883 4.320 -0.002 0.000 0.253 156 K C -2.154 174.519 176.600 0.121 0.000 0.933 156 K CA -0.162 56.256 56.287 0.219 0.000 0.801 156 K CB 2.132 34.709 32.500 0.128 0.000 1.271 156 K HN 0.937 nan 8.250 nan 0.000 0.430 157 W N 5.770 126.884 121.300 -0.309 0.000 3.042 157 W HA 0.378 5.037 4.660 -0.002 0.000 0.337 157 W C -1.782 174.543 176.519 -0.323 0.000 1.086 157 W CA -0.602 56.417 57.345 -0.544 0.000 1.236 157 W CB 1.360 29.893 29.460 -1.545 0.000 1.381 157 W HN 0.699 nan 8.180 nan 0.000 0.472 158 R N 4.826 125.222 120.500 -0.174 0.000 2.445 158 R HA 0.482 4.821 4.340 -0.002 0.000 0.308 158 R C -1.350 174.933 176.300 -0.029 0.000 0.961 158 R CA -0.301 55.787 56.100 -0.019 0.000 0.862 158 R CB 1.113 31.380 30.300 -0.054 0.000 1.144 158 R HN 0.531 nan 8.270 nan 0.000 0.447 159 N N 1.872 120.640 118.700 0.113 0.000 2.319 159 N HA 0.410 5.149 4.740 -0.002 0.000 0.305 159 N C -1.207 174.303 175.510 -0.002 0.000 1.103 159 N CA -0.629 52.443 53.050 0.037 0.000 0.815 159 N CB 2.411 40.928 38.487 0.051 0.000 1.288 159 N HN 0.415 nan 8.380 nan 0.000 0.493 160 V N -1.160 118.663 119.914 -0.152 0.000 2.960 160 V HA 0.709 4.828 4.120 -0.002 0.000 0.315 160 V C -1.476 174.432 176.094 -0.311 0.000 1.087 160 V CA -0.622 61.639 62.300 -0.065 0.000 0.982 160 V CB 1.394 33.227 31.823 0.016 0.000 1.039 160 V HN 0.593 nan 8.190 nan 0.000 0.437 161 Y N 1.040 121.400 120.300 0.100 0.000 2.386 161 Y HA 0.618 5.167 4.550 -0.002 0.000 0.334 161 Y C -0.073 175.860 175.900 0.057 0.000 1.002 161 Y CA -0.697 57.452 58.100 0.081 0.000 1.068 161 Y CB 2.256 40.767 38.460 0.085 0.000 1.203 161 Y HN 0.772 nan 8.280 nan 0.000 0.443 162 K N 4.923 125.423 120.400 0.168 0.000 2.367 162 K HA 0.521 4.840 4.320 -0.002 0.000 0.263 162 K C -1.029 175.613 176.600 0.070 0.000 1.000 162 K CA -0.358 55.992 56.287 0.106 0.000 0.891 162 K CB 0.549 33.095 32.500 0.076 0.000 1.117 162 K HN 0.741 nan 8.250 nan 0.000 0.443 163 I N 4.623 125.203 120.570 0.016 0.000 2.587 163 I HA -0.025 4.144 4.170 -0.002 0.000 0.284 163 I C 0.016 176.142 176.117 0.015 0.000 1.134 163 I CA 0.477 61.739 61.300 -0.063 0.000 1.410 163 I CB 0.606 38.402 38.000 -0.341 0.000 1.392 163 I HN 0.535 nan 8.210 nan 0.000 0.545 164 Q N 6.098 125.909 119.800 0.019 0.000 2.285 164 Q HA 0.320 4.659 4.340 -0.002 0.000 0.269 164 Q C -0.355 175.661 176.000 0.026 0.000 1.030 164 Q CA -0.874 54.953 55.803 0.040 0.000 0.788 164 Q CB 1.874 30.635 28.738 0.038 0.000 1.266 164 Q HN 0.603 nan 8.270 nan 0.000 0.438 165 N N 1.119 119.840 118.700 0.035 0.000 2.725 165 N HA -0.251 4.488 4.740 -0.002 0.000 0.249 165 N C 0.541 176.056 175.510 0.010 0.000 1.103 165 N CA 1.232 54.296 53.050 0.023 0.000 0.707 165 N CB -1.149 37.347 38.487 0.015 0.000 1.043 165 N HN 1.166 nan 8.380 nan 0.000 0.553 166 G N -1.982 106.823 108.800 0.007 0.000 2.179 166 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.260 166 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.260 166 G C 0.144 175.013 174.900 -0.052 0.000 0.977 166 G CA 1.270 46.357 45.100 -0.021 0.000 0.641 166 G HN 0.871 nan 8.290 nan 0.000 0.533 167 T N -1.634 112.896 114.554 -0.040 0.000 2.731 167 T HA 0.750 5.099 4.350 -0.002 0.000 0.300 167 T C -0.958 173.739 174.700 -0.005 0.000 1.283 167 T CA 0.545 62.622 62.100 -0.039 0.000 1.005 167 T CB 1.803 70.649 68.868 -0.037 0.000 1.420 167 T HN 1.597 nan 8.240 nan 0.000 0.503 168 V N 0.245 120.175 119.914 0.027 0.000 3.007 168 V HA 0.910 5.029 4.120 -0.002 0.000 0.311 168 V C 0.043 176.194 176.094 0.096 0.000 1.120 168 V CA -0.712 61.638 62.300 0.084 0.000 0.980 168 V CB 1.429 33.341 31.823 0.149 0.000 1.033 168 V HN 1.132 nan 8.190 nan 0.000 0.429 169 S N 0.971 116.734 115.700 0.104 0.000 2.592 169 S HA 0.312 4.781 4.470 -0.002 0.000 0.271 169 S C 0.687 175.369 174.600 0.137 0.000 1.326 169 S CA -0.130 58.128 58.200 0.095 0.000 1.024 169 S CB 1.130 64.374 63.200 0.073 0.000 0.921 169 S HN 0.833 nan 8.310 nan 0.000 0.527 170 E N 2.035 122.311 120.200 0.127 0.000 2.150 170 E HA -0.072 4.277 4.350 -0.002 0.000 0.193 170 E C 2.138 178.824 176.600 0.144 0.000 0.985 170 E CA 1.054 57.546 56.400 0.153 0.000 0.814 170 E CB -0.626 29.151 29.700 0.128 0.000 0.752 170 E HN 0.731 nan 8.360 nan 0.000 0.466 171 S N 1.027 116.795 115.700 0.113 0.000 2.365 171 S HA -0.209 4.260 4.470 -0.002 0.000 0.225 171 S C 2.077 176.776 174.600 0.164 0.000 1.039 171 S CA 1.355 59.620 58.200 0.108 0.000 1.033 171 S CB -0.206 63.024 63.200 0.050 0.000 0.887 171 S HN 0.439 nan 8.310 nan 0.000 0.447 172 A N 1.064 123.983 122.820 0.165 0.000 1.873 172 A HA -0.033 4.286 4.320 -0.002 0.000 0.215 172 A C 2.363 180.141 177.584 0.324 0.000 1.186 172 A CA 1.532 53.696 52.037 0.211 0.000 0.616 172 A CB -0.989 18.118 19.000 0.179 0.000 0.823 172 A HN 0.330 nan 8.150 nan 0.000 0.442 173 V N 0.162 120.264 119.914 0.314 0.000 2.252 173 V HA -0.327 3.792 4.120 -0.002 0.000 0.249 173 V C 2.705 178.935 176.094 0.226 0.000 1.056 173 V CA 2.492 64.964 62.300 0.286 0.000 1.022 173 V CB -0.854 31.041 31.823 0.120 0.000 0.641 173 V HN 0.531 nan 8.190 nan 0.000 0.445 174 R N -1.325 119.289 120.500 0.190 0.000 2.062 174 R HA -0.089 4.250 4.340 -0.002 0.000 0.229 174 R C 2.263 178.678 176.300 0.193 0.000 1.128 174 R CA 1.765 57.963 56.100 0.163 0.000 0.960 174 R CB -0.499 29.894 30.300 0.155 0.000 0.855 174 R HN 0.503 nan 8.270 nan 0.000 0.432 175 F N 2.324 122.329 119.950 0.091 0.000 2.134 175 F HA -0.148 4.378 4.527 -0.002 0.000 0.299 175 F C 1.762 177.606 175.800 0.073 0.000 1.097 175 F CA 1.441 59.484 58.000 0.071 0.000 1.264 175 F CB -0.107 38.926 39.000 0.055 0.000 1.001 175 F HN -0.057 nan 8.300 nan 0.000 0.479 176 N N 0.620 119.424 118.700 0.173 0.000 2.216 176 N HA -0.082 4.657 4.740 -0.002 0.000 0.183 176 N C 1.987 177.542 175.510 0.076 0.000 1.017 176 N CA 1.264 54.359 53.050 0.075 0.000 0.861 176 N CB -0.772 37.706 38.487 -0.014 0.000 0.986 176 N HN 0.389 nan 8.380 nan 0.000 0.428 177 A N 1.321 124.232 122.820 0.150 0.000 1.902 177 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 177 A C 2.085 179.639 177.584 -0.050 0.000 1.181 177 A CA 1.253 53.344 52.037 0.090 0.000 0.623 177 A CB -0.319 18.740 19.000 0.098 0.000 0.818 177 A HN 0.116 nan 8.150 nan 0.000 0.443 178 E N -0.439 119.696 120.200 -0.108 0.000 2.072 178 E HA -0.114 4.235 4.350 -0.002 0.000 0.191 178 E C 2.207 178.597 176.600 -0.350 0.000 0.985 178 E CA 1.648 57.938 56.400 -0.184 0.000 0.801 178 E CB -0.717 28.889 29.700 -0.157 0.000 0.750 178 E HN 0.603 nan 8.360 nan 0.000 0.452 179 T N 2.080 116.384 114.554 -0.415 0.000 2.684 179 T HA -0.134 4.215 4.350 -0.002 0.000 0.267 179 T C 2.157 176.566 174.700 -0.485 0.000 1.036 179 T CA 0.991 62.838 62.100 -0.421 0.000 1.148 179 T CB -0.330 68.372 68.868 -0.277 0.000 0.863 179 T HN 0.095 nan 8.240 nan 0.000 0.436 180 L N 0.660 121.688 121.223 -0.325 0.000 2.042 180 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 180 L C 3.003 179.687 176.870 -0.310 0.000 1.076 180 L CA 1.439 56.105 54.840 -0.289 0.000 0.749 180 L CB -0.635 41.386 42.059 -0.064 0.000 0.893 180 L HN 0.265 nan 8.230 nan 0.000 0.432 181 A N -0.181 122.414 122.820 -0.374 0.000 1.930 181 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 181 A C 2.328 179.458 177.584 -0.757 0.000 1.175 181 A CA 1.631 53.367 52.037 -0.502 0.000 0.627 181 A CB -0.407 18.332 19.000 -0.435 0.000 0.815 181 A HN 0.295 nan 8.150 nan 0.000 0.443 182 R N -0.867 119.137 120.500 -0.827 0.000 2.075 182 R HA -0.151 4.188 4.340 -0.002 0.000 0.232 182 R C 1.970 177.904 176.300 -0.611 0.000 1.126 182 R CA 2.020 57.699 56.100 -0.701 0.000 0.963 182 R CB -1.131 28.866 30.300 -0.506 0.000 0.858 182 R HN 0.631 nan 8.270 nan 0.000 0.435 183 Y N 0.177 119.952 120.300 -0.876 0.000 2.207 183 Y HA -0.149 4.400 4.550 -0.002 0.000 0.287 183 Y C 1.890 177.360 175.900 -0.718 0.000 1.156 183 Y CA 1.816 59.268 58.100 -1.081 0.000 1.182 183 Y CB -0.725 36.776 38.460 -1.599 0.000 0.979 183 Y HN 0.123 nan 8.280 nan 0.000 0.521 184 A N 0.381 122.656 122.820 -0.908 0.000 1.898 184 A HA -0.122 4.197 4.320 -0.002 0.000 0.216 184 A C 2.118 179.343 177.584 -0.598 0.000 1.181 184 A CA 1.876 53.391 52.037 -0.870 0.000 0.620 184 A CB -1.033 17.644 19.000 -0.539 0.000 0.819 184 A HN 0.510 nan 8.150 nan 0.000 0.442 185 I N 0.049 120.332 120.570 -0.478 0.000 2.142 185 I HA -0.224 3.945 4.170 -0.002 0.000 0.240 185 I C 2.418 178.371 176.117 -0.274 0.000 1.078 185 I CA 1.204 62.317 61.300 -0.312 0.000 1.343 185 I CB -0.396 37.476 38.000 -0.214 0.000 1.046 185 I HN 0.281 nan 8.210 nan 0.000 0.405 186 L N -0.730 120.285 121.223 -0.346 0.000 2.083 186 L HA -0.221 4.118 4.340 -0.002 0.000 0.209 186 L C 2.533 179.354 176.870 -0.082 0.000 1.083 186 L CA 1.179 55.892 54.840 -0.212 0.000 0.752 186 L CB -0.760 41.090 42.059 -0.349 0.000 0.899 186 L HN 0.209 nan 8.230 nan 0.000 0.433 187 S N -0.249 115.307 115.700 -0.240 0.000 2.353 187 S HA -0.261 4.208 4.470 -0.002 0.000 0.222 187 S C 1.915 176.465 174.600 -0.083 0.000 1.035 187 S CA 1.450 59.615 58.200 -0.057 0.000 1.025 187 S CB -0.335 62.677 63.200 -0.313 0.000 0.902 187 S HN 0.476 nan 8.310 nan 0.000 0.440 188 Q N 0.152 119.857 119.800 -0.159 0.000 2.096 188 Q HA -0.057 4.282 4.340 -0.002 0.000 0.204 188 Q C 2.128 178.116 176.000 -0.019 0.000 0.982 188 Q CA 1.057 56.801 55.803 -0.098 0.000 0.850 188 Q CB -0.280 28.385 28.738 -0.122 0.000 0.901 188 Q HN 0.403 nan 8.270 nan 0.000 0.422 189 M N 0.058 119.649 119.600 -0.014 0.000 2.358 189 M HA -0.069 4.410 4.480 -0.002 0.000 0.264 189 M C 1.629 177.992 176.300 0.105 0.000 1.064 189 M CA 1.217 56.552 55.300 0.058 0.000 1.093 189 M CB -0.413 32.202 32.600 0.025 0.000 1.401 189 M HN 0.012 nan 8.290 nan 0.000 0.440 190 S N -0.706 114.996 115.700 0.004 0.000 2.575 190 S HA 0.316 4.785 4.470 -0.002 0.000 0.215 190 S C 1.344 175.636 174.600 -0.512 0.000 0.966 190 S CA 0.552 58.696 58.200 -0.093 0.000 0.911 190 S CB 0.156 63.363 63.200 0.012 0.000 0.780 190 S HN 0.696 nan 8.310 nan 0.000 0.514 191 G N 1.489 109.871 108.800 -0.697 0.000 2.132 191 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.234 191 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.234 191 G C -0.192 174.554 174.900 -0.258 0.000 0.989 191 G CA -0.283 44.097 45.100 -1.200 0.000 0.676 191 G HN 0.458 nan 8.290 nan 0.000 0.522 192 L N 0.831 121.995 121.223 -0.098 0.000 2.305 192 L HA 0.531 4.870 4.340 -0.002 0.000 0.284 192 L C 0.769 177.655 176.870 0.026 0.000 1.013 192 L CA -1.297 53.566 54.840 0.038 0.000 0.819 192 L CB 1.996 44.105 42.059 0.084 0.000 1.227 192 L HN -0.088 nan 8.230 nan 0.000 0.417 193 V N 5.650 125.614 119.914 0.084 0.000 2.458 193 V HA 0.078 4.196 4.120 -0.002 0.000 0.287 193 V C -1.780 174.369 176.094 0.092 0.000 1.009 193 V CA -0.819 61.517 62.300 0.060 0.000 1.091 193 V CB 0.402 32.269 31.823 0.073 0.000 0.960 193 V HN 0.579 nan 8.190 nan 0.000 0.476 194 P HA 0.389 nan 4.420 nan 0.000 0.292 194 P C -0.623 176.742 177.300 0.108 0.000 1.287 194 P CA -0.314 62.766 63.100 -0.033 0.000 0.800 194 P CB 1.186 32.598 31.700 -0.481 0.000 0.945 195 I N 3.662 124.404 120.570 0.288 0.000 2.312 195 I HA 0.176 4.345 4.170 -0.002 0.000 0.290 195 I C 0.144 176.433 176.117 0.287 0.000 1.008 195 I CA -0.980 60.447 61.300 0.211 0.000 1.226 195 I CB 1.624 39.768 38.000 0.240 0.000 1.371 195 I HN -0.002 nan 8.210 nan 0.000 0.468 196 V N 6.687 126.710 119.914 0.181 0.000 2.368 196 V HA 0.130 4.249 4.120 -0.002 0.000 0.266 196 V C 0.355 176.501 176.094 0.086 0.000 1.045 196 V CA -0.390 62.016 62.300 0.177 0.000 0.899 196 V CB 0.998 32.865 31.823 0.074 0.000 1.006 196 V HN 0.708 nan 8.190 nan 0.000 0.470 197 E N 8.380 128.656 120.200 0.126 0.000 2.070 197 E HA 0.383 4.732 4.350 -0.002 0.000 0.261 197 E C -2.643 174.070 176.600 0.189 0.000 0.926 197 E CA -1.952 54.519 56.400 0.117 0.000 0.760 197 E CB 1.544 31.316 29.700 0.118 0.000 1.133 197 E HN 0.441 nan 8.360 nan 0.000 0.420 198 P HA 0.224 nan 4.420 nan 0.000 0.241 198 P C -1.191 176.407 177.300 0.497 0.000 1.696 198 P CA -0.406 62.958 63.100 0.440 0.000 1.175 198 P CB 0.699 32.629 31.700 0.383 0.000 1.551 199 E N 2.901 123.382 120.200 0.469 0.000 2.130 199 E HA 0.252 4.601 4.350 -0.002 0.000 0.284 199 E C -0.752 176.131 176.600 0.471 0.000 1.018 199 E CA -0.712 55.934 56.400 0.411 0.000 0.817 199 E CB 0.893 30.754 29.700 0.269 0.000 1.078 199 E HN 0.085 nan 8.360 nan 0.000 0.396 200 V N 6.807 126.957 119.914 0.394 0.000 2.408 200 V HA 0.136 4.255 4.120 -0.002 0.000 0.267 200 V C 0.640 176.864 176.094 0.218 0.000 1.047 200 V CA -0.198 62.257 62.300 0.258 0.000 0.937 200 V CB 0.904 32.764 31.823 0.062 0.000 0.999 200 V HN 0.833 nan 8.190 nan 0.000 0.472 201 M N 4.408 124.127 119.600 0.199 0.000 2.245 201 M HA 0.184 4.663 4.480 -0.002 0.000 0.344 201 M C 1.325 177.743 176.300 0.196 0.000 1.170 201 M CA 0.314 55.720 55.300 0.176 0.000 1.135 201 M CB 0.699 33.387 32.600 0.147 0.000 1.574 201 M HN 0.622 nan 8.290 nan 0.000 0.452 202 I N 1.112 121.792 120.570 0.182 0.000 2.676 202 I HA -0.127 4.042 4.170 -0.002 0.000 0.259 202 I C 0.387 176.600 176.117 0.160 0.000 1.194 202 I CA 0.570 61.981 61.300 0.185 0.000 1.473 202 I CB 0.088 38.157 38.000 0.113 0.000 1.096 202 I HN 0.594 nan 8.210 nan 0.000 0.443 203 D N 2.546 123.038 120.400 0.152 0.000 2.533 203 D HA 0.296 4.935 4.640 -0.002 0.000 0.236 203 D C 0.463 176.854 176.300 0.152 0.000 1.137 203 D CA 1.460 55.526 54.000 0.110 0.000 0.867 203 D CB 0.662 41.519 40.800 0.094 0.000 1.170 203 D HN 0.529 nan 8.370 nan 0.000 0.474 204 G N 0.400 109.207 108.800 0.011 0.000 2.353 204 G HA2 0.160 4.119 3.960 -0.002 0.000 0.615 204 G HA3 0.160 4.119 3.960 -0.002 0.000 0.615 204 G C 0.114 174.888 174.900 -0.211 0.000 1.280 204 G CA 0.026 45.121 45.100 -0.009 0.000 1.000 204 G HN 0.542 nan 8.290 nan 0.000 0.516 205 K N -0.039 120.283 120.400 -0.130 0.000 2.358 205 K HA 0.399 4.718 4.320 -0.002 0.000 0.200 205 K C 1.085 177.593 176.600 -0.152 0.000 1.030 205 K CA 1.167 57.367 56.287 -0.144 0.000 1.097 205 K CB -0.625 31.847 32.500 -0.047 0.000 0.862 205 K HN 1.341 nan 8.250 nan 0.000 0.534 206 H N 0.449 119.512 119.070 -0.011 0.000 2.822 206 H HA 0.250 4.805 4.556 -0.002 0.000 0.373 206 H C -0.711 174.598 175.328 -0.032 0.000 1.223 206 H CA 0.228 56.264 56.048 -0.019 0.000 1.436 206 H CB 0.662 30.413 29.762 -0.018 0.000 1.439 206 H HN 0.432 nan 8.280 nan 0.000 0.618 207 D N 0.554 121.023 120.400 0.114 0.000 2.478 207 D HA 0.047 4.686 4.640 -0.002 0.000 0.263 207 D C 1.322 177.641 176.300 0.031 0.000 1.153 207 D CA -0.878 53.134 54.000 0.020 0.000 1.038 207 D CB 0.905 41.698 40.800 -0.011 0.000 1.120 207 D HN 0.607 nan 8.370 nan 0.000 0.564 208 I N -0.466 120.046 120.570 -0.098 0.000 2.361 208 I HA -0.245 3.924 4.170 -0.002 0.000 0.251 208 I C 1.219 177.206 176.117 -0.216 0.000 1.133 208 I CA 1.411 62.574 61.300 -0.228 0.000 1.413 208 I CB -0.024 37.699 38.000 -0.463 0.000 1.073 208 I HN 0.376 nan 8.210 nan 0.000 0.424 209 D N -0.343 119.988 120.400 -0.116 0.000 2.117 209 D HA -0.180 4.459 4.640 -0.002 0.000 0.198 209 D C 2.028 178.335 176.300 0.012 0.000 0.982 209 D CA 1.675 55.688 54.000 0.021 0.000 0.828 209 D CB 0.198 41.038 40.800 0.066 0.000 0.967 209 D HN 0.284 nan 8.370 nan 0.000 0.464 210 T N -0.934 113.618 114.554 -0.003 0.000 2.737 210 T HA -0.186 4.162 4.350 -0.002 0.000 0.265 210 T C 2.124 176.766 174.700 -0.097 0.000 1.038 210 T CA 0.955 63.034 62.100 -0.036 0.000 1.144 210 T CB -0.645 68.223 68.868 -0.000 0.000 0.866 210 T HN 0.338 nan 8.240 nan 0.000 0.434 211 C N 1.630 120.893 119.300 -0.062 0.000 2.413 211 C HA -0.107 4.352 4.460 -0.002 0.000 0.276 211 C C 2.806 177.715 174.990 -0.136 0.000 1.248 211 C CA 1.157 60.107 59.018 -0.113 0.000 1.742 211 C CB -1.145 26.595 27.740 0.001 0.000 2.017 211 C HN 0.470 nan 8.230 nan 0.000 0.481 212 Q N 0.384 120.144 119.800 -0.067 0.000 2.061 212 Q HA -0.215 4.124 4.340 -0.002 0.000 0.204 212 Q C 2.379 178.316 176.000 -0.106 0.000 0.984 212 Q CA 1.891 57.677 55.803 -0.029 0.000 0.846 212 Q CB -0.396 28.454 28.738 0.187 0.000 0.902 212 Q HN 0.605 nan 8.270 nan 0.000 0.421 213 R N -0.519 119.935 120.500 -0.077 0.000 2.066 213 R HA -0.057 4.282 4.340 -0.002 0.000 0.232 213 R C 2.362 178.582 176.300 -0.132 0.000 1.131 213 R CA 1.252 57.299 56.100 -0.088 0.000 0.955 213 R CB -0.677 29.579 30.300 -0.074 0.000 0.851 213 R HN 0.140 nan 8.270 nan 0.000 0.432 214 V N -0.043 119.773 119.914 -0.164 0.000 2.343 214 V HA -0.228 3.891 4.120 -0.002 0.000 0.247 214 V C 2.050 177.961 176.094 -0.305 0.000 1.051 214 V CA 2.151 64.344 62.300 -0.179 0.000 1.036 214 V CB -0.511 31.203 31.823 -0.182 0.000 0.654 214 V HN 0.318 nan 8.190 nan 0.000 0.451 215 S N -0.524 114.893 115.700 -0.472 0.000 2.368 215 S HA -0.272 4.197 4.470 -0.002 0.000 0.225 215 S C 1.996 175.981 174.600 -1.026 0.000 1.030 215 S CA 1.824 59.422 58.200 -1.005 0.000 0.999 215 S CB -0.299 62.098 63.200 -1.337 0.000 0.844 215 S HN 0.740 nan 8.310 nan 0.000 0.459 216 E N 0.229 120.114 120.200 -0.524 0.000 2.077 216 E HA -0.245 4.104 4.350 -0.002 0.000 0.193 216 E C 1.992 178.530 176.600 -0.103 0.000 0.989 216 E CA 1.122 57.380 56.400 -0.237 0.000 0.800 216 E CB -0.095 29.544 29.700 -0.101 0.000 0.746 216 E HN 0.613 nan 8.360 nan 0.000 0.452 217 H N -0.411 118.536 119.070 -0.204 0.000 2.326 217 H HA -0.063 4.492 4.556 -0.002 0.000 0.301 217 H C 1.907 177.154 175.328 -0.135 0.000 1.081 217 H CA 1.839 57.811 56.048 -0.127 0.000 1.334 217 H CB -0.176 29.515 29.762 -0.119 0.000 1.385 217 H HN 0.027 nan 8.280 nan 0.000 0.504 218 V N -0.324 119.431 119.914 -0.266 0.000 2.261 218 V HA -0.252 3.867 4.120 -0.002 0.000 0.246 218 V C 2.125 178.134 176.094 -0.142 0.000 1.047 218 V CA 1.753 63.826 62.300 -0.378 0.000 1.015 218 V CB -0.615 30.781 31.823 -0.711 0.000 0.642 218 V HN 0.563 nan 8.190 nan 0.000 0.446 219 W N 0.433 121.625 121.300 -0.180 0.000 2.402 219 W HA -0.043 4.616 4.660 -0.002 0.000 0.286 219 W C 2.598 179.079 176.519 -0.064 0.000 1.221 219 W CA 1.060 58.345 57.345 -0.100 0.000 1.257 219 W CB -0.969 28.457 29.460 -0.056 0.000 1.120 219 W HN 0.213 nan 8.180 nan 0.000 0.551 220 R N 1.255 121.824 120.500 0.115 0.000 2.096 220 R HA -0.194 4.145 4.340 -0.002 0.000 0.235 220 R C 1.858 178.178 176.300 0.033 0.000 1.127 220 R CA 1.962 58.101 56.100 0.065 0.000 0.968 220 R CB -0.275 30.036 30.300 0.018 0.000 0.861 220 R HN 0.030 nan 8.270 nan 0.000 0.440 221 E N 0.160 120.341 120.200 -0.031 0.000 2.152 221 E HA -0.076 4.273 4.350 -0.002 0.000 0.192 221 E C 1.904 178.536 176.600 0.053 0.000 0.983 221 E CA 1.005 57.395 56.400 -0.018 0.000 0.818 221 E CB -0.072 29.571 29.700 -0.094 0.000 0.758 221 E HN 0.154 nan 8.360 nan 0.000 0.467 222 V N -0.119 119.846 119.914 0.086 0.000 2.332 222 V HA -0.256 3.863 4.120 -0.002 0.000 0.248 222 V C 2.355 178.522 176.094 0.122 0.000 1.055 222 V CA 1.642 64.006 62.300 0.106 0.000 1.038 222 V CB -0.461 31.441 31.823 0.131 0.000 0.651 222 V HN 0.192 nan 8.190 nan 0.000 0.450 223 V N 0.236 120.247 119.914 0.163 0.000 2.343 223 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 223 V C 2.711 178.938 176.094 0.222 0.000 1.051 223 V CA 1.995 64.447 62.300 0.253 0.000 1.036 223 V CB -1.154 30.785 31.823 0.193 0.000 0.654 223 V HN 0.566 nan 8.190 nan 0.000 0.451 224 A N -0.007 122.894 122.820 0.135 0.000 1.908 224 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 224 A C 2.394 180.047 177.584 0.115 0.000 1.181 224 A CA 2.234 54.337 52.037 0.110 0.000 0.627 224 A CB -0.734 18.305 19.000 0.065 0.000 0.818 224 A HN 0.586 nan 8.150 nan 0.000 0.445 225 A N -0.561 122.323 122.820 0.107 0.000 1.929 225 A HA 0.074 4.393 4.320 -0.002 0.000 0.216 225 A C 2.126 179.803 177.584 0.156 0.000 1.176 225 A CA 1.258 53.374 52.037 0.132 0.000 0.628 225 A CB -0.512 18.536 19.000 0.080 0.000 0.816 225 A HN 0.457 nan 8.150 nan 0.000 0.444 226 L N -0.550 120.714 121.223 0.068 0.000 2.083 226 L HA -0.222 4.117 4.340 -0.002 0.000 0.209 226 L C 2.841 179.709 176.870 -0.004 0.000 1.083 226 L CA 1.080 55.881 54.840 -0.064 0.000 0.752 226 L CB -0.390 41.541 42.059 -0.213 0.000 0.899 226 L HN 0.411 nan 8.230 nan 0.000 0.433 227 Q N -0.296 119.613 119.800 0.183 0.000 2.079 227 Q HA -0.168 4.171 4.340 -0.002 0.000 0.200 227 Q C 2.318 178.374 176.000 0.094 0.000 0.974 227 Q CA 1.250 57.182 55.803 0.216 0.000 0.840 227 Q CB -0.200 28.684 28.738 0.243 0.000 0.898 227 Q HN 0.471 nan 8.270 nan 0.000 0.430 228 R N -0.103 120.440 120.500 0.071 0.000 2.081 228 R HA -0.102 4.237 4.340 -0.002 0.000 0.235 228 R C 1.925 178.151 176.300 -0.122 0.000 1.131 228 R CA 1.067 57.152 56.100 -0.026 0.000 0.960 228 R CB -0.098 30.176 30.300 -0.043 0.000 0.856 228 R HN 0.451 nan 8.270 nan 0.000 0.436 229 H N -1.097 117.930 119.070 -0.071 0.000 2.547 229 H HA 0.074 4.629 4.556 -0.002 0.000 0.266 229 H C 0.826 176.085 175.328 -0.116 0.000 0.988 229 H CA 0.733 56.718 56.048 -0.104 0.000 1.147 229 H CB 0.492 30.164 29.762 -0.151 0.000 1.365 229 H HN 0.483 nan 8.280 nan 0.000 0.589 230 G N 1.771 110.559 108.800 -0.019 0.000 2.225 230 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.264 230 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.264 230 G C 0.341 175.160 174.900 -0.135 0.000 1.060 230 G CA 0.494 45.564 45.100 -0.050 0.000 0.833 230 G HN 0.345 nan 8.290 nan 0.000 0.498 231 V N 0.126 119.876 119.914 -0.274 0.000 3.139 231 V HA 0.356 4.475 4.120 -0.002 0.000 0.307 231 V C 1.290 177.134 176.094 -0.416 0.000 1.095 231 V CA -0.129 61.915 62.300 -0.428 0.000 1.160 231 V CB 0.750 32.130 31.823 -0.738 0.000 1.003 231 V HN 0.331 nan 8.190 nan 0.000 0.489 232 I N 6.609 127.001 120.570 -0.298 0.000 2.278 232 I HA 0.066 4.235 4.170 -0.002 0.000 0.296 232 I C 0.398 176.409 176.117 -0.177 0.000 1.121 232 I CA 0.260 61.462 61.300 -0.163 0.000 1.267 232 I CB 0.357 38.304 38.000 -0.087 0.000 1.447 232 I HN 0.843 nan 8.210 nan 0.000 0.509 233 W N 3.361 124.645 121.300 -0.028 0.000 2.321 233 W HA -0.210 4.449 4.660 -0.002 0.000 0.306 233 W C 2.030 178.534 176.519 -0.025 0.000 1.217 233 W CA 0.807 58.136 57.345 -0.027 0.000 1.257 233 W CB -0.099 29.351 29.460 -0.016 0.000 1.145 233 W HN 0.464 nan 8.180 nan 0.000 0.509 234 E N -1.090 119.223 120.200 0.188 0.000 2.401 234 E HA -0.051 4.298 4.350 -0.002 0.000 0.199 234 E C 1.829 178.456 176.600 0.045 0.000 1.023 234 E CA 1.206 57.668 56.400 0.104 0.000 0.859 234 E CB -0.515 29.226 29.700 0.069 0.000 0.780 234 E HN 0.208 nan 8.360 nan 0.000 0.523 235 G N -0.253 108.554 108.800 0.011 0.000 4.144 235 G HA2 0.292 4.251 3.960 -0.002 0.000 0.297 235 G HA3 0.292 4.251 3.960 -0.002 0.000 0.297 235 G C -0.161 174.705 174.900 -0.058 0.000 1.090 235 G CA 0.008 45.094 45.100 -0.024 0.000 0.870 235 G HN 0.286 nan 8.290 nan 0.000 0.532 236 C N -1.186 118.085 119.300 -0.048 0.000 3.154 236 C HA 0.917 5.376 4.460 -0.002 0.000 0.312 236 C C -0.655 174.318 174.990 -0.028 0.000 1.349 236 C CA -1.290 57.685 59.018 -0.071 0.000 1.518 236 C CB 1.130 28.773 27.740 -0.162 0.000 1.934 236 C HN 0.125 nan 8.230 nan 0.000 0.462 237 L N 0.635 121.839 121.223 -0.032 0.000 2.359 237 L HA 0.752 5.091 4.340 -0.002 0.000 0.256 237 L C -1.041 175.793 176.870 -0.060 0.000 1.026 237 L CA -0.679 54.133 54.840 -0.046 0.000 0.828 237 L CB 1.871 43.892 42.059 -0.062 0.000 1.406 237 L HN 0.729 nan 8.230 nan 0.000 0.413 238 L N 1.818 122.959 121.223 -0.136 0.000 2.342 238 L HA 0.519 4.858 4.340 -0.002 0.000 0.271 238 L C -0.636 176.096 176.870 -0.231 0.000 1.008 238 L CA -0.139 54.582 54.840 -0.198 0.000 0.818 238 L CB 1.562 43.420 42.059 -0.335 0.000 1.296 238 L HN 0.568 nan 8.230 nan 0.000 0.427 239 K N 6.154 126.450 120.400 -0.174 0.000 2.646 239 K HA 0.541 4.860 4.320 -0.002 0.000 0.210 239 K C -2.881 173.651 176.600 -0.113 0.000 1.020 239 K CA -1.423 54.787 56.287 -0.129 0.000 1.040 239 K CB 1.262 33.768 32.500 0.009 0.000 1.253 239 K HN 0.358 nan 8.250 nan 0.000 0.532 240 P HA 0.192 nan 4.420 nan 0.000 0.286 240 P C -1.070 176.383 177.300 0.256 0.000 1.292 240 P CA -0.678 62.332 63.100 -0.150 0.000 0.842 240 P CB 0.849 32.116 31.700 -0.721 0.000 1.207 241 N N 0.289 119.258 118.700 0.449 0.000 2.483 241 N HA 0.177 4.916 4.740 -0.002 0.000 0.269 241 N C 0.134 175.971 175.510 0.545 0.000 1.209 241 N CA -0.277 53.048 53.050 0.457 0.000 0.969 241 N CB 0.379 39.113 38.487 0.411 0.000 1.173 241 N HN 0.382 nan 8.380 nan 0.000 0.475 242 M N 0.339 120.149 119.600 0.351 0.000 2.227 242 M HA 0.151 4.630 4.480 -0.002 0.000 0.316 242 M C -0.165 176.252 176.300 0.195 0.000 1.144 242 M CA -0.755 54.661 55.300 0.194 0.000 1.121 242 M CB 1.131 33.706 32.600 -0.043 0.000 1.440 242 M HN 0.213 nan 8.290 nan 0.000 0.473 243 V N 3.387 123.380 119.914 0.133 0.000 2.353 243 V HA 0.320 4.439 4.120 -0.002 0.000 0.264 243 V C -0.057 176.009 176.094 -0.048 0.000 1.049 243 V CA -0.360 61.974 62.300 0.057 0.000 0.896 243 V CB 0.018 31.890 31.823 0.082 0.000 1.025 243 V HN 0.671 nan 8.190 nan 0.000 0.475 244 V N 3.988 123.882 119.914 -0.034 0.000 3.160 244 V HA 0.803 4.922 4.120 -0.002 0.000 0.310 244 V C -2.818 173.254 176.094 -0.036 0.000 1.181 244 V CA -2.672 59.581 62.300 -0.079 0.000 1.047 244 V CB 2.414 34.229 31.823 -0.014 0.000 1.068 244 V HN 0.507 nan 8.190 nan 0.000 0.441 245 P HA 0.304 nan 4.420 nan 0.000 0.274 245 P C 0.232 177.466 177.300 -0.110 0.000 1.237 245 P CA 0.452 63.509 63.100 -0.071 0.000 0.793 245 P CB 0.493 32.138 31.700 -0.092 0.000 0.977 246 G N 0.459 109.057 108.800 -0.338 0.000 2.491 246 G HA2 0.251 4.210 3.960 -0.002 0.000 0.242 246 G HA3 0.251 4.210 3.960 -0.002 0.000 0.242 246 G C 1.284 176.021 174.900 -0.271 0.000 1.266 246 G CA 0.112 44.849 45.100 -0.605 0.000 0.844 246 G HN 0.511 nan 8.290 nan 0.000 0.571 247 A N 1.042 123.762 122.820 -0.166 0.000 2.032 247 A HA -0.054 4.265 4.320 -0.002 0.000 0.221 247 A C 1.694 179.229 177.584 -0.081 0.000 1.165 247 A CA 1.946 53.935 52.037 -0.079 0.000 0.645 247 A CB -0.096 18.885 19.000 -0.032 0.000 0.807 247 A HN 0.595 nan 8.150 nan 0.000 0.453 248 E N -0.971 119.161 120.200 -0.113 0.000 2.734 248 E HA 0.109 4.458 4.350 -0.002 0.000 0.211 248 E C 1.203 177.745 176.600 -0.097 0.000 0.991 248 E CA 0.488 56.839 56.400 -0.081 0.000 1.065 248 E CB 0.491 30.156 29.700 -0.057 0.000 1.047 248 E HN 0.604 nan 8.360 nan 0.000 0.470 249 S N -0.905 114.715 115.700 -0.133 0.000 2.562 249 S HA 0.149 4.618 4.470 -0.002 0.000 0.221 249 S C 1.855 176.412 174.600 -0.071 0.000 0.975 249 S CA 0.367 58.496 58.200 -0.120 0.000 0.918 249 S CB 0.048 63.151 63.200 -0.161 0.000 0.772 249 S HN 0.359 nan 8.310 nan 0.000 0.531 250 G N 0.018 108.783 108.800 -0.059 0.000 2.205 250 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.261 250 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.261 250 G C 0.140 175.020 174.900 -0.033 0.000 0.980 250 G CA 0.447 45.524 45.100 -0.039 0.000 0.632 250 G HN 1.147 nan 8.290 nan 0.000 0.533 251 K N -0.161 120.215 120.400 -0.041 0.000 2.267 251 K HA 0.896 5.215 4.320 -0.002 0.000 0.246 251 K C -0.205 176.381 176.600 -0.023 0.000 0.954 251 K CA 0.269 56.538 56.287 -0.031 0.000 0.824 251 K CB 1.553 34.031 32.500 -0.037 0.000 1.167 251 K HN 0.673 nan 8.250 nan 0.000 0.431 252 T N 1.078 115.629 114.554 -0.005 0.000 2.812 252 T HA 0.640 4.989 4.350 -0.002 0.000 0.282 252 T C -0.344 174.372 174.700 0.026 0.000 0.990 252 T CA -0.260 61.855 62.100 0.024 0.000 0.960 252 T CB 1.371 70.263 68.868 0.040 0.000 0.948 252 T HN 0.988 nan 8.240 nan 0.000 0.438 253 A N 2.540 125.374 122.820 0.023 0.000 2.354 253 A HA 0.805 5.124 4.320 -0.002 0.000 0.269 253 A C 0.653 178.256 177.584 0.031 0.000 1.109 253 A CA -0.674 51.347 52.037 -0.027 0.000 0.800 253 A CB 0.157 19.077 19.000 -0.134 0.000 1.045 253 A HN 1.056 nan 8.150 nan 0.000 0.489 254 A N 3.218 126.050 122.820 0.020 0.000 2.366 254 A HA 0.558 4.877 4.320 -0.002 0.000 0.249 254 A C -1.380 176.225 177.584 0.035 0.000 1.084 254 A CA -1.161 50.917 52.037 0.068 0.000 0.794 254 A CB -0.324 18.706 19.000 0.049 0.000 1.034 254 A HN 0.587 nan 8.150 nan 0.000 0.491 255 P HA -0.135 nan 4.420 nan 0.000 0.215 255 P C 1.724 179.028 177.300 0.008 0.000 1.157 255 P CA 2.517 65.681 63.100 0.107 0.000 0.874 255 P CB 0.076 31.920 31.700 0.239 0.000 0.790 256 E N 0.237 120.464 120.200 0.044 0.000 2.153 256 E HA -0.268 4.081 4.350 -0.002 0.000 0.194 256 E C 2.069 178.713 176.600 0.074 0.000 0.988 256 E CA 1.520 57.952 56.400 0.053 0.000 0.811 256 E CB -1.449 28.280 29.700 0.049 0.000 0.746 256 E HN 0.401 nan 8.360 nan 0.000 0.466 257 Q N -0.248 119.586 119.800 0.058 0.000 2.016 257 Q HA -0.104 4.235 4.340 -0.002 0.000 0.200 257 Q C 2.439 178.540 176.000 0.169 0.000 0.978 257 Q CA 1.660 57.551 55.803 0.147 0.000 0.833 257 Q CB -0.195 28.582 28.738 0.065 0.000 0.895 257 Q HN 0.454 nan 8.270 nan 0.000 0.427 258 V N 1.278 121.143 119.914 -0.082 0.000 2.324 258 V HA -0.336 3.783 4.120 -0.002 0.000 0.250 258 V C 2.383 178.438 176.094 -0.065 0.000 1.060 258 V CA 1.989 64.158 62.300 -0.217 0.000 1.042 258 V CB -1.142 30.240 31.823 -0.734 0.000 0.650 258 V HN 0.527 nan 8.190 nan 0.000 0.450 259 A N -0.649 122.155 122.820 -0.028 0.000 1.902 259 A HA -0.287 4.032 4.320 -0.002 0.000 0.217 259 A C 2.096 179.738 177.584 0.097 0.000 1.181 259 A CA 2.245 54.299 52.037 0.027 0.000 0.623 259 A CB -0.816 18.210 19.000 0.045 0.000 0.818 259 A HN 0.775 nan 8.150 nan 0.000 0.443 260 H N -2.127 116.974 119.070 0.051 0.000 2.293 260 H HA -0.176 4.379 4.556 -0.002 0.000 0.300 260 H C 1.804 177.138 175.328 0.009 0.000 1.082 260 H CA 2.331 58.390 56.048 0.018 0.000 1.308 260 H CB -0.362 29.393 29.762 -0.011 0.000 1.375 260 H HN 0.509 nan 8.280 nan 0.000 0.495 261 Y N 0.092 120.392 120.300 0.001 0.000 2.242 261 Y HA -0.166 4.383 4.550 -0.002 0.000 0.291 261 Y C 2.867 178.743 175.900 -0.040 0.000 1.137 261 Y CA 1.730 59.795 58.100 -0.057 0.000 1.181 261 Y CB -0.410 38.056 38.460 0.009 0.000 0.989 261 Y HN 0.283 nan 8.280 nan 0.000 0.527 262 T N -0.837 113.815 114.554 0.163 0.000 2.701 262 T HA -0.156 4.193 4.350 -0.002 0.000 0.263 262 T C 2.095 176.924 174.700 0.215 0.000 1.040 262 T CA 1.667 63.883 62.100 0.194 0.000 1.147 262 T CB -0.736 68.201 68.868 0.114 0.000 0.865 262 T HN 0.076 nan 8.240 nan 0.000 0.426 263 V N 1.710 121.702 119.914 0.130 0.000 2.515 263 V HA -0.122 3.997 4.120 -0.002 0.000 0.250 263 V C 2.417 178.563 176.094 0.088 0.000 1.058 263 V CA 1.510 63.900 62.300 0.150 0.000 1.064 263 V CB -0.637 31.248 31.823 0.104 0.000 0.675 263 V HN 0.474 nan 8.190 nan 0.000 0.461 264 M N 0.007 119.575 119.600 -0.053 0.000 2.067 264 M HA -0.205 4.274 4.480 -0.002 0.000 0.260 264 M C 2.251 178.558 176.300 0.012 0.000 1.069 264 M CA 2.433 57.664 55.300 -0.115 0.000 1.117 264 M CB -0.386 31.994 32.600 -0.367 0.000 1.334 264 M HN 0.399 nan 8.290 nan 0.000 0.407 265 T N 1.771 116.365 114.554 0.066 0.000 2.684 265 T HA -0.168 4.181 4.350 -0.002 0.000 0.267 265 T C 1.763 176.635 174.700 0.287 0.000 1.036 265 T CA 1.773 63.954 62.100 0.135 0.000 1.148 265 T CB -0.535 68.371 68.868 0.062 0.000 0.863 265 T HN 0.392 nan 8.240 nan 0.000 0.436 266 L N 0.760 122.203 121.223 0.367 0.000 2.017 266 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 266 L C 3.039 180.043 176.870 0.223 0.000 1.073 266 L CA 1.367 56.376 54.840 0.282 0.000 0.745 266 L CB -0.657 41.495 42.059 0.156 0.000 0.894 266 L HN 0.251 nan 8.230 nan 0.000 0.432 267 A N -0.204 122.753 122.820 0.229 0.000 2.015 267 A HA -0.178 4.141 4.320 -0.002 0.000 0.219 267 A C 2.325 179.975 177.584 0.110 0.000 1.163 267 A CA 1.297 53.450 52.037 0.194 0.000 0.646 267 A CB -0.427 18.639 19.000 0.110 0.000 0.806 267 A HN 0.295 nan 8.150 nan 0.000 0.448 268 R N -0.759 119.799 120.500 0.095 0.000 2.189 268 R HA -0.050 4.289 4.340 -0.002 0.000 0.218 268 R C 2.071 178.411 176.300 0.068 0.000 1.074 268 R CA 1.775 57.911 56.100 0.060 0.000 0.991 268 R CB -0.108 30.216 30.300 0.040 0.000 0.883 268 R HN 0.764 nan 8.270 nan 0.000 0.457 269 T N -3.624 110.993 114.554 0.105 0.000 3.058 269 T HA 0.248 4.597 4.350 -0.002 0.000 0.247 269 T C 0.713 175.443 174.700 0.050 0.000 0.987 269 T CA -0.344 61.816 62.100 0.101 0.000 1.062 269 T CB 0.315 69.298 68.868 0.192 0.000 1.048 269 T HN -0.187 nan 8.240 nan 0.000 0.468 270 M N 3.431 123.055 119.600 0.040 0.000 2.200 270 M HA 0.405 4.884 4.480 -0.002 0.000 0.355 270 M C -2.577 173.680 176.300 -0.072 0.000 1.283 270 M CA -2.949 52.323 55.300 -0.047 0.000 1.124 270 M CB -0.023 32.501 32.600 -0.127 0.000 1.625 270 M HN 0.062 nan 8.290 nan 0.000 0.463 271 P HA 0.121 nan 4.420 nan 0.000 0.268 271 P C 0.282 177.477 177.300 -0.175 0.000 1.205 271 P CA -0.030 62.844 63.100 -0.377 0.000 0.771 271 P CB 0.318 31.473 31.700 -0.908 0.000 0.858 272 A N 2.900 125.646 122.820 -0.123 0.000 2.076 272 A HA -0.221 4.098 4.320 -0.002 0.000 0.220 272 A C 1.924 179.483 177.584 -0.041 0.000 1.160 272 A CA 1.690 53.688 52.037 -0.065 0.000 0.653 272 A CB -1.102 17.839 19.000 -0.099 0.000 0.801 272 A HN 0.533 nan 8.150 nan 0.000 0.455 273 M N -0.790 118.749 119.600 -0.102 0.000 2.374 273 M HA 0.116 4.595 4.480 -0.002 0.000 0.264 273 M C 0.660 177.012 176.300 0.086 0.000 1.067 273 M CA 0.268 55.553 55.300 -0.025 0.000 1.103 273 M CB -0.754 31.817 32.600 -0.048 0.000 1.402 273 M HN 0.268 nan 8.290 nan 0.000 0.444 274 L N 2.922 124.210 121.223 0.108 0.000 2.700 274 L HA 0.068 4.407 4.340 -0.002 0.000 0.276 274 L C -1.793 175.205 176.870 0.213 0.000 1.200 274 L CA -0.384 54.583 54.840 0.212 0.000 0.951 274 L CB -0.037 42.092 42.059 0.118 0.000 1.226 274 L HN 0.145 nan 8.230 nan 0.000 0.489 275 P HA 0.123 nan 4.420 nan 0.000 0.220 275 P C 0.173 177.560 177.300 0.145 0.000 1.152 275 P CA 0.976 64.146 63.100 0.117 0.000 0.812 275 P CB 0.277 32.006 31.700 0.047 0.000 0.792 276 G N -1.545 107.312 108.800 0.095 0.000 2.732 276 G HA2 0.467 4.426 3.960 -0.002 0.000 0.296 276 G HA3 0.467 4.426 3.960 -0.002 0.000 0.296 276 G C -2.069 172.780 174.900 -0.085 0.000 1.448 276 G CA -0.265 44.892 45.100 0.096 0.000 0.911 276 G HN -0.150 nan 8.290 nan 0.000 0.528 277 V N 3.120 122.925 119.914 -0.181 0.000 2.376 277 V HA 0.489 4.608 4.120 -0.002 0.000 0.287 277 V C -0.483 175.302 176.094 -0.515 0.000 1.015 277 V CA -0.702 61.317 62.300 -0.469 0.000 0.834 277 V CB 1.388 32.808 31.823 -0.671 0.000 1.001 277 V HN 0.705 nan 8.190 nan 0.000 0.428 278 M N 5.595 124.947 119.600 -0.413 0.000 2.036 278 M HA 0.506 4.985 4.480 -0.002 0.000 0.337 278 M C -0.635 175.550 176.300 -0.190 0.000 1.012 278 M CA -0.574 54.567 55.300 -0.265 0.000 0.962 278 M CB 0.511 33.025 32.600 -0.143 0.000 1.423 278 M HN 0.309 nan 8.290 nan 0.000 0.405 279 F N 3.542 123.528 119.950 0.060 0.000 2.553 279 F HA 0.234 4.760 4.527 -0.002 0.000 0.356 279 F C 0.761 176.754 175.800 0.321 0.000 1.142 279 F CA -0.478 57.628 58.000 0.178 0.000 1.322 279 F CB 0.279 39.435 39.000 0.261 0.000 1.126 279 F HN 0.485 nan 8.300 nan 0.000 0.599 280 L N 0.270 121.790 121.223 0.495 0.000 2.399 280 L HA 0.581 4.920 4.340 -0.002 0.000 0.265 280 L C 0.642 177.727 176.870 0.358 0.000 1.089 280 L CA -0.170 54.916 54.840 0.409 0.000 0.802 280 L CB 1.195 43.415 42.059 0.269 0.000 1.180 280 L HN 0.586 nan 8.230 nan 0.000 0.454 281 S N -1.094 114.705 115.700 0.166 0.000 2.559 281 S HA 0.312 4.781 4.470 -0.002 0.000 0.226 281 S C 0.965 175.535 174.600 -0.051 0.000 1.000 281 S CA -0.007 58.114 58.200 -0.133 0.000 0.948 281 S CB -0.486 62.316 63.200 -0.664 0.000 0.870 281 S HN 1.066 nan 8.310 nan 0.000 0.497 282 G N 0.980 109.806 108.800 0.044 0.000 2.093 282 G HA2 0.353 4.312 3.960 -0.002 0.000 0.257 282 G HA3 0.353 4.312 3.960 -0.002 0.000 0.257 282 G C 1.166 176.087 174.900 0.035 0.000 1.004 282 G CA 0.204 45.332 45.100 0.046 0.000 0.949 282 G HN 1.461 nan 8.290 nan 0.000 0.400 283 G N 1.343 110.148 108.800 0.008 0.000 2.176 283 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.253 283 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.253 283 G C 0.399 175.288 174.900 -0.019 0.000 0.979 283 G CA 0.410 45.513 45.100 0.006 0.000 0.641 283 G HN 0.852 nan 8.290 nan 0.000 0.530 284 L N 1.485 122.675 121.223 -0.056 0.000 2.375 284 L HA 0.680 5.019 4.340 -0.002 0.000 0.268 284 L C 1.336 178.118 176.870 -0.146 0.000 1.058 284 L CA -0.389 54.385 54.840 -0.109 0.000 0.803 284 L CB 1.615 43.571 42.059 -0.171 0.000 1.212 284 L HN 0.362 nan 8.230 nan 0.000 0.451 285 S N -0.332 115.268 115.700 -0.167 0.000 2.603 285 S HA 0.111 4.580 4.470 -0.002 0.000 0.268 285 S C 0.779 175.268 174.600 -0.184 0.000 1.317 285 S CA -0.491 57.623 58.200 -0.143 0.000 1.012 285 S CB 1.128 64.255 63.200 -0.122 0.000 0.926 285 S HN 0.716 nan 8.310 nan 0.000 0.539 286 E N 0.415 120.538 120.200 -0.127 0.000 2.097 286 E HA -0.140 4.209 4.350 -0.002 0.000 0.196 286 E C 1.862 178.365 176.600 -0.162 0.000 1.000 286 E CA 1.531 57.853 56.400 -0.129 0.000 0.804 286 E CB -0.299 29.373 29.700 -0.046 0.000 0.740 286 E HN 0.547 nan 8.360 nan 0.000 0.454 287 V N 0.803 120.636 119.914 -0.135 0.000 2.453 287 V HA -0.238 3.881 4.120 -0.002 0.000 0.247 287 V C 2.193 178.121 176.094 -0.277 0.000 1.048 287 V CA 1.601 63.821 62.300 -0.133 0.000 1.049 287 V CB -0.347 31.454 31.823 -0.036 0.000 0.672 287 V HN 0.242 nan 8.190 nan 0.000 0.457 288 Q N -0.264 119.312 119.800 -0.374 0.000 2.084 288 Q HA -0.174 4.165 4.340 -0.002 0.000 0.202 288 Q C 2.436 177.991 176.000 -0.741 0.000 0.978 288 Q CA 1.729 57.099 55.803 -0.721 0.000 0.844 288 Q CB -0.420 27.797 28.738 -0.869 0.000 0.898 288 Q HN 0.670 nan 8.270 nan 0.000 0.426 289 A N 0.398 122.925 122.820 -0.488 0.000 1.917 289 A HA -0.255 4.064 4.320 -0.002 0.000 0.219 289 A C 2.243 179.700 177.584 -0.211 0.000 1.182 289 A CA 2.102 53.912 52.037 -0.379 0.000 0.633 289 A CB -0.623 18.022 19.000 -0.592 0.000 0.819 289 A HN 0.288 nan 8.150 nan 0.000 0.448 290 S N -0.590 114.917 115.700 -0.322 0.000 2.357 290 S HA -0.108 4.361 4.470 -0.002 0.000 0.221 290 S C 1.833 176.059 174.600 -0.624 0.000 1.031 290 S CA 1.276 59.200 58.200 -0.460 0.000 0.982 290 S CB -0.303 62.492 63.200 -0.674 0.000 0.853 290 S HN 0.710 nan 8.310 nan 0.000 0.458 291 E N 0.191 120.025 120.200 -0.611 0.000 2.118 291 E HA -0.159 4.190 4.350 -0.002 0.000 0.195 291 E C 1.724 178.326 176.600 0.003 0.000 0.992 291 E CA 1.161 57.366 56.400 -0.326 0.000 0.804 291 E CB -0.200 29.411 29.700 -0.148 0.000 0.741 291 E HN 0.475 nan 8.360 nan 0.000 0.458 292 Y N 0.298 120.510 120.300 -0.148 0.000 2.163 292 Y HA -0.143 4.406 4.550 -0.002 0.000 0.288 292 Y C 2.271 178.101 175.900 -0.117 0.000 1.136 292 Y CA 0.494 58.527 58.100 -0.111 0.000 1.147 292 Y CB -0.916 37.470 38.460 -0.123 0.000 0.987 292 Y HN 0.103 nan 8.280 nan 0.000 0.509 293 L N 0.875 122.143 121.223 0.074 0.000 2.083 293 L HA -0.193 4.146 4.340 -0.002 0.000 0.209 293 L C 1.957 178.847 176.870 0.034 0.000 1.083 293 L CA 1.972 56.839 54.840 0.043 0.000 0.752 293 L CB -1.037 41.102 42.059 0.134 0.000 0.899 293 L HN 0.145 nan 8.230 nan 0.000 0.433 294 N N -0.062 118.638 118.700 -0.001 0.000 2.084 294 N HA -0.180 4.559 4.740 -0.002 0.000 0.190 294 N C 1.842 177.395 175.510 0.071 0.000 1.030 294 N CA 1.722 54.800 53.050 0.046 0.000 0.849 294 N CB -0.293 38.236 38.487 0.071 0.000 1.012 294 N HN 0.482 nan 8.380 nan 0.000 0.423 295 A N 0.432 123.297 122.820 0.076 0.000 1.933 295 A HA -0.075 4.244 4.320 -0.002 0.000 0.218 295 A C 2.333 179.952 177.584 0.058 0.000 1.175 295 A CA 1.080 53.162 52.037 0.075 0.000 0.628 295 A CB -0.795 18.254 19.000 0.081 0.000 0.814 295 A HN 0.428 nan 8.150 nan 0.000 0.444 296 I N 0.199 120.793 120.570 0.041 0.000 2.208 296 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 296 I C 1.342 177.503 176.117 0.074 0.000 1.097 296 I CA 1.180 62.508 61.300 0.047 0.000 1.363 296 I CB -0.308 37.696 38.000 0.006 0.000 1.051 296 I HN 0.327 nan 8.210 nan 0.000 0.413 297 N N 1.138 119.876 118.700 0.065 0.000 2.485 297 N HA -0.028 4.711 4.740 -0.002 0.000 0.199 297 N C 0.493 176.035 175.510 0.052 0.000 1.236 297 N CA 0.471 53.553 53.050 0.053 0.000 0.852 297 N CB -0.087 38.421 38.487 0.035 0.000 1.018 297 N HN 0.445 nan 8.380 nan 0.000 0.457 298 N N -0.541 118.194 118.700 0.057 0.000 2.160 298 N HA -0.017 4.722 4.740 -0.002 0.000 0.226 298 N C -0.313 175.229 175.510 0.053 0.000 1.256 298 N CA -0.001 53.081 53.050 0.053 0.000 0.890 298 N CB 0.961 39.484 38.487 0.059 0.000 1.116 298 N HN -0.041 nan 8.380 nan 0.000 0.517 299 S N 2.124 117.859 115.700 0.058 0.000 2.564 299 S HA 0.209 4.678 4.470 -0.002 0.000 0.278 299 S C -1.464 173.165 174.600 0.048 0.000 1.333 299 S CA -0.818 57.420 58.200 0.062 0.000 1.048 299 S CB 1.037 64.280 63.200 0.070 0.000 0.900 299 S HN 0.103 nan 8.310 nan 0.000 0.505 300 P HA 0.200 nan 4.420 nan 0.000 0.255 300 P C -0.032 177.283 177.300 0.026 0.000 1.248 300 P CA 0.060 63.181 63.100 0.035 0.000 0.807 300 P CB 0.061 31.784 31.700 0.038 0.000 1.150 301 L N 1.224 122.465 121.223 0.031 0.000 2.466 301 L HA 0.304 4.643 4.340 -0.002 0.000 0.257 301 L C -1.881 174.986 176.870 -0.005 0.000 1.189 301 L CA -2.230 52.616 54.840 0.011 0.000 0.813 301 L CB -0.494 41.564 42.059 -0.002 0.000 1.118 301 L HN -0.200 nan 8.230 nan 0.000 0.471 302 P HA 0.144 nan 4.420 nan 0.000 0.271 302 P C -1.227 176.016 177.300 -0.096 0.000 1.216 302 P CA -0.144 62.918 63.100 -0.063 0.000 0.776 302 P CB 0.396 32.059 31.700 -0.062 0.000 0.881 303 R N 2.246 122.619 120.500 -0.213 0.000 3.066 303 R HA 0.181 4.520 4.340 -0.002 0.000 0.201 303 R C -2.530 173.461 176.300 -0.515 0.000 1.606 303 R CA -1.053 54.807 56.100 -0.400 0.000 1.062 303 R CB -0.240 30.027 30.300 -0.054 0.000 1.545 303 R HN 0.179 nan 8.270 nan 0.000 0.543 304 P HA -0.099 nan 4.420 nan 0.000 0.223 304 P C -0.210 176.895 177.300 -0.325 0.000 1.151 304 P CA 0.950 63.797 63.100 -0.421 0.000 0.787 304 P CB 0.021 31.500 31.700 -0.368 0.000 0.788 305 Y N -0.962 119.350 120.300 0.019 0.000 2.314 305 Y HA 0.398 4.947 4.550 -0.002 0.000 0.334 305 Y C 0.679 176.632 175.900 0.089 0.000 1.266 305 Y CA -2.253 55.873 58.100 0.043 0.000 1.391 305 Y CB -0.653 37.811 38.460 0.006 0.000 1.306 305 Y HN -0.247 nan 8.280 nan 0.000 0.558 306 F N 2.705 122.731 119.950 0.126 0.000 2.543 306 F HA 0.350 4.876 4.527 -0.002 0.000 0.375 306 F C -0.833 175.004 175.800 0.062 0.000 1.075 306 F CA -0.633 57.398 58.000 0.053 0.000 1.225 306 F CB 0.067 39.060 39.000 -0.013 0.000 1.099 306 F HN 0.385 nan 8.300 nan 0.000 0.561 307 L N 6.743 127.774 121.223 -0.320 0.000 2.298 307 L HA 0.489 4.828 4.340 -0.002 0.000 0.284 307 L C -0.040 176.584 176.870 -0.410 0.000 1.013 307 L CA -0.242 54.483 54.840 -0.192 0.000 0.824 307 L CB 1.319 43.449 42.059 0.118 0.000 1.221 307 L HN 0.740 nan 8.230 nan 0.000 0.418 308 S N 2.182 117.705 115.700 -0.294 0.000 3.121 308 S HA 0.714 5.183 4.470 -0.002 0.000 0.324 308 S C -1.387 173.194 174.600 -0.033 0.000 1.192 308 S CA -0.510 57.529 58.200 -0.269 0.000 0.937 308 S CB 1.127 63.998 63.200 -0.548 0.000 1.336 308 S HN 0.336 nan 8.310 nan 0.000 0.664 309 F N 0.490 120.317 119.950 -0.206 0.000 2.556 309 F HA 0.875 5.401 4.527 -0.002 0.000 0.327 309 F C -0.044 175.584 175.800 -0.285 0.000 1.059 309 F CA -0.815 56.911 58.000 -0.456 0.000 0.953 309 F CB 1.781 40.011 39.000 -1.283 0.000 1.227 309 F HN 0.352 nan 8.300 nan 0.000 0.478 310 S N 1.963 117.683 115.700 0.034 0.000 2.293 310 S HA 0.446 4.915 4.470 -0.002 0.000 0.154 310 S C -1.810 173.049 174.600 0.431 0.000 1.602 310 S CA -0.373 57.936 58.200 0.182 0.000 1.260 310 S CB -0.534 62.747 63.200 0.134 0.000 1.270 310 S HN 0.524 nan 8.310 nan 0.000 0.416 311 Y N 1.155 121.682 120.300 0.378 0.000 2.457 311 Y HA 0.787 5.336 4.550 -0.002 0.000 0.333 311 Y C 0.843 176.862 175.900 0.197 0.000 1.119 311 Y CA -1.037 57.211 58.100 0.246 0.000 1.143 311 Y CB 1.553 40.117 38.460 0.174 0.000 1.230 311 Y HN 0.535 nan 8.280 nan 0.000 0.469 312 A N 2.472 125.477 122.820 0.308 0.000 2.392 312 A HA 0.195 4.514 4.320 -0.002 0.000 0.217 312 A C 2.067 179.746 177.584 0.159 0.000 2.391 312 A CA 0.284 52.441 52.037 0.201 0.000 1.329 312 A CB -0.365 18.726 19.000 0.152 0.000 1.199 312 A HN 0.728 nan 8.150 nan 0.000 0.527 313 R N -0.143 120.421 120.500 0.106 0.000 2.117 313 R HA -0.161 4.178 4.340 -0.002 0.000 0.243 313 R C 2.030 178.359 176.300 0.049 0.000 1.143 313 R CA 1.632 57.777 56.100 0.075 0.000 0.968 313 R CB -0.396 29.926 30.300 0.037 0.000 0.863 313 R HN 0.513 nan 8.270 nan 0.000 0.444 314 A N 0.151 122.963 122.820 -0.013 0.000 2.125 314 A HA -0.084 4.235 4.320 -0.002 0.000 0.219 314 A C 1.890 179.505 177.584 0.053 0.000 1.156 314 A CA 0.970 52.954 52.037 -0.088 0.000 0.671 314 A CB -0.120 18.622 19.000 -0.429 0.000 0.794 314 A HN 0.372 nan 8.150 nan 0.000 0.459 315 L N -2.324 118.999 121.223 0.167 0.000 2.575 315 L HA 0.066 4.405 4.340 -0.002 0.000 0.228 315 L C 2.406 179.441 176.870 0.275 0.000 1.075 315 L CA 0.367 55.349 54.840 0.237 0.000 0.867 315 L CB 0.075 42.348 42.059 0.357 0.000 1.097 315 L HN 0.395 nan 8.230 nan 0.000 0.485 316 Q N -1.543 118.371 119.800 0.191 0.000 2.394 316 Q HA 0.013 4.352 4.340 -0.002 0.000 0.218 316 Q C 2.191 178.281 176.000 0.150 0.000 0.907 316 Q CA 0.423 56.323 55.803 0.161 0.000 0.919 316 Q CB 0.574 29.408 28.738 0.160 0.000 1.051 316 Q HN 0.225 nan 8.270 nan 0.000 0.538 317 S N 0.677 116.448 115.700 0.119 0.000 2.369 317 S HA -0.227 4.242 4.470 -0.002 0.000 0.225 317 S C 2.061 176.721 174.600 0.100 0.000 1.043 317 S CA 1.757 60.014 58.200 0.094 0.000 1.074 317 S CB -0.250 62.985 63.200 0.058 0.000 0.962 317 S HN 0.303 nan 8.310 nan 0.000 0.433 318 S N 1.042 116.803 115.700 0.102 0.000 2.353 318 S HA -0.129 4.340 4.470 -0.002 0.000 0.222 318 S C 2.213 176.893 174.600 0.132 0.000 1.035 318 S CA 1.175 59.437 58.200 0.104 0.000 1.025 318 S CB -0.767 62.499 63.200 0.110 0.000 0.902 318 S HN 0.644 nan 8.310 nan 0.000 0.440 319 A N 1.602 124.519 122.820 0.163 0.000 1.896 319 A HA -0.133 4.185 4.320 -0.002 0.000 0.220 319 A C 2.570 180.277 177.584 0.204 0.000 1.206 319 A CA 2.421 54.563 52.037 0.175 0.000 0.647 319 A CB -1.539 17.558 19.000 0.163 0.000 0.828 319 A HN 0.662 nan 8.150 nan 0.000 0.455 320 L N -1.096 120.252 121.223 0.209 0.000 2.046 320 L HA 0.046 4.384 4.340 -0.002 0.000 0.208 320 L C 2.960 179.963 176.870 0.222 0.000 1.077 320 L CA 3.416 58.429 54.840 0.289 0.000 0.747 320 L CB -2.368 39.828 42.059 0.228 0.000 0.896 320 L HN 0.782 nan 8.230 nan 0.000 0.432 321 K N -0.429 120.051 120.400 0.134 0.000 2.057 321 K HA 0.238 4.557 4.320 -0.002 0.000 0.206 321 K C 2.570 179.216 176.600 0.076 0.000 1.050 321 K CA 2.143 58.473 56.287 0.072 0.000 0.935 321 K CB -1.355 31.172 32.500 0.045 0.000 0.715 321 K HN 1.143 nan 8.250 nan 0.000 0.439 322 A N -0.307 122.582 122.820 0.116 0.000 1.898 322 A HA -0.043 4.276 4.320 -0.002 0.000 0.216 322 A C 2.195 179.876 177.584 0.162 0.000 1.181 322 A CA 1.676 53.780 52.037 0.112 0.000 0.620 322 A CB -0.788 18.286 19.000 0.124 0.000 0.819 322 A HN 0.843 nan 8.150 nan 0.000 0.442 323 W N 0.434 121.729 121.300 -0.008 0.000 2.335 323 W HA 0.017 4.677 4.660 -0.001 0.000 0.311 323 W C 1.649 178.132 176.519 -0.061 0.000 1.213 323 W CA 2.073 59.401 57.345 -0.028 0.000 1.274 323 W CB -0.701 28.741 29.460 -0.031 0.000 1.148 323 W HN 0.729 nan 8.180 nan 0.000 0.498 324 G N -0.346 108.342 108.800 -0.188 0.000 2.180 324 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.263 324 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.263 324 G C 1.299 175.668 174.900 -0.885 0.000 0.989 324 G CA 1.234 46.084 45.100 -0.415 0.000 0.692 324 G HN 1.577 nan 8.290 nan 0.000 0.526 325 G N -1.842 105.820 108.800 -1.896 0.000 2.143 325 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.249 325 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.249 325 G C 0.159 174.173 174.900 -1.477 0.000 0.981 325 G CA 1.247 44.907 45.100 -2.400 0.000 0.665 325 G HN 1.121 nan 8.290 nan 0.000 0.528 326 K N -0.540 119.190 120.400 -1.116 0.000 2.259 326 K HA 0.570 4.889 4.320 -0.002 0.000 0.252 326 K C 0.811 177.373 176.600 -0.063 0.000 0.936 326 K CA -0.621 55.418 56.287 -0.414 0.000 0.810 326 K CB 1.847 34.181 32.500 -0.277 0.000 1.143 326 K HN 0.002 nan 8.250 nan 0.000 0.427 327 E N 1.141 121.368 120.200 0.045 0.000 2.130 327 E HA -0.218 4.131 4.350 -0.002 0.000 0.196 327 E C 1.363 178.036 176.600 0.122 0.000 0.998 327 E CA 2.271 58.756 56.400 0.142 0.000 0.806 327 E CB -0.020 29.731 29.700 0.086 0.000 0.738 327 E HN 0.619 nan 8.360 nan 0.000 0.459 328 S N -1.539 114.192 115.700 0.052 0.000 2.474 328 S HA -0.002 4.467 4.470 -0.002 0.000 0.235 328 S C 2.014 176.659 174.600 0.074 0.000 0.997 328 S CA 0.721 58.949 58.200 0.046 0.000 0.949 328 S CB -0.227 62.978 63.200 0.009 0.000 0.766 328 S HN 0.306 nan 8.310 nan 0.000 0.517 329 G N 1.108 109.969 108.800 0.100 0.000 2.880 329 G HA2 0.232 4.191 3.960 -0.002 0.000 0.209 329 G HA3 0.232 4.191 3.960 -0.002 0.000 0.209 329 G C 1.188 176.285 174.900 0.329 0.000 1.157 329 G CA 0.103 45.306 45.100 0.171 0.000 0.779 329 G HN 0.482 nan 8.290 nan 0.000 0.539 330 L N 0.940 122.357 121.223 0.324 0.000 1.978 330 L HA -0.218 4.121 4.340 -0.002 0.000 0.218 330 L C 3.377 180.323 176.870 0.127 0.000 1.075 330 L CA 1.554 56.512 54.840 0.197 0.000 0.767 330 L CB -0.651 41.475 42.059 0.112 0.000 0.890 330 L HN 0.275 nan 8.230 nan 0.000 0.434 331 A N -0.009 122.879 122.820 0.113 0.000 1.869 331 A HA -0.318 4.001 4.320 -0.002 0.000 0.218 331 A C 2.505 180.150 177.584 0.102 0.000 1.203 331 A CA 2.623 54.717 52.037 0.095 0.000 0.638 331 A CB -1.125 17.922 19.000 0.079 0.000 0.831 331 A HN 0.477 nan 8.150 nan 0.000 0.450 332 A N -0.962 121.923 122.820 0.107 0.000 1.902 332 A HA 0.133 4.451 4.320 -0.002 0.000 0.217 332 A C 2.454 180.114 177.584 0.127 0.000 1.181 332 A CA 2.032 54.130 52.037 0.101 0.000 0.623 332 A CB -1.428 17.624 19.000 0.087 0.000 0.818 332 A HN 0.868 nan 8.150 nan 0.000 0.443 333 G N -0.685 108.211 108.800 0.160 0.000 2.418 333 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.217 333 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.217 333 G C 1.761 176.752 174.900 0.151 0.000 1.158 333 G CA 0.859 46.059 45.100 0.167 0.000 0.771 333 G HN 0.557 nan 8.290 nan 0.000 0.545 334 R N -0.028 120.550 120.500 0.130 0.000 2.115 334 R HA 0.020 4.359 4.340 -0.002 0.000 0.230 334 R C 3.118 179.538 176.300 0.200 0.000 1.111 334 R CA 1.256 57.465 56.100 0.182 0.000 0.976 334 R CB -0.226 30.154 30.300 0.133 0.000 0.870 334 R HN 0.385 nan 8.270 nan 0.000 0.445 335 R N 0.762 121.351 120.500 0.149 0.000 2.092 335 R HA 0.074 4.413 4.340 -0.002 0.000 0.231 335 R C 2.168 178.556 176.300 0.147 0.000 1.119 335 R CA 1.464 57.641 56.100 0.128 0.000 0.970 335 R CB -1.176 29.176 30.300 0.087 0.000 0.864 335 R HN 0.370 nan 8.270 nan 0.000 0.440 336 A N 0.092 123.007 122.820 0.159 0.000 1.873 336 A HA 0.075 4.394 4.320 -0.002 0.000 0.215 336 A C 2.200 179.920 177.584 0.228 0.000 1.186 336 A CA 1.394 53.537 52.037 0.177 0.000 0.616 336 A CB -0.597 18.495 19.000 0.154 0.000 0.823 336 A HN 0.614 nan 8.150 nan 0.000 0.442 337 F N 0.849 120.849 119.950 0.084 0.000 2.065 337 F HA -0.196 4.330 4.527 -0.002 0.000 0.298 337 F C 1.817 177.674 175.800 0.095 0.000 1.112 337 F CA 1.541 59.582 58.000 0.068 0.000 1.212 337 F CB -0.512 38.502 39.000 0.023 0.000 0.975 337 F HN 0.120 nan 8.300 nan 0.000 0.476 338 L N 0.168 121.333 121.223 -0.097 0.000 2.127 338 L HA -0.227 4.112 4.340 -0.002 0.000 0.211 338 L C 2.473 179.261 176.870 -0.136 0.000 1.089 338 L CA 2.047 56.798 54.840 -0.148 0.000 0.757 338 L CB -2.121 39.990 42.059 0.088 0.000 0.899 338 L HN 0.344 nan 8.230 nan 0.000 0.434 339 H N 0.159 119.167 119.070 -0.104 0.000 2.293 339 H HA -0.091 4.464 4.556 -0.002 0.000 0.300 339 H C 2.387 177.615 175.328 -0.166 0.000 1.082 339 H CA 1.728 57.712 56.048 -0.107 0.000 1.308 339 H CB 0.211 29.955 29.762 -0.031 0.000 1.375 339 H HN 0.055 nan 8.280 nan 0.000 0.495 340 R N 0.108 120.483 120.500 -0.209 0.000 2.083 340 R HA -0.085 4.254 4.340 -0.002 0.000 0.237 340 R C 2.502 178.573 176.300 -0.381 0.000 1.137 340 R CA 1.099 57.050 56.100 -0.249 0.000 0.951 340 R CB -0.877 29.400 30.300 -0.038 0.000 0.851 340 R HN 0.466 nan 8.270 nan 0.000 0.434 341 A N 1.116 123.676 122.820 -0.433 0.000 1.933 341 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 341 A C 2.261 179.399 177.584 -0.742 0.000 1.175 341 A CA 1.472 53.222 52.037 -0.479 0.000 0.628 341 A CB -0.458 18.307 19.000 -0.392 0.000 0.814 341 A HN 0.235 nan 8.150 nan 0.000 0.444 342 R N -1.185 118.716 120.500 -0.999 0.000 2.090 342 R HA -0.066 4.273 4.340 -0.002 0.000 0.228 342 R C 2.062 178.032 176.300 -0.550 0.000 1.110 342 R CA 1.449 56.840 56.100 -1.182 0.000 0.973 342 R CB -0.234 29.583 30.300 -0.805 0.000 0.869 342 R HN 0.427 nan 8.270 nan 0.000 0.440 343 M N 0.781 120.094 119.600 -0.478 0.000 2.159 343 M HA -0.156 4.323 4.480 -0.002 0.000 0.263 343 M C 1.509 177.719 176.300 -0.150 0.000 1.063 343 M CA 1.441 56.616 55.300 -0.208 0.000 1.110 343 M CB -1.013 31.497 32.600 -0.149 0.000 1.374 343 M HN 0.177 nan 8.290 nan 0.000 0.411 344 N N -0.065 118.438 118.700 -0.329 0.000 2.300 344 N HA -0.076 4.663 4.740 -0.002 0.000 0.179 344 N C 1.885 177.359 175.510 -0.060 0.000 1.016 344 N CA 1.150 53.974 53.050 -0.377 0.000 0.876 344 N CB -0.149 37.709 38.487 -1.047 0.000 0.979 344 N HN 0.314 nan 8.380 nan 0.000 0.432 345 S N 0.817 116.513 115.700 -0.005 0.000 2.368 345 S HA -0.060 4.409 4.470 -0.002 0.000 0.225 345 S C 1.926 176.610 174.600 0.141 0.000 1.030 345 S CA 0.840 59.169 58.200 0.213 0.000 0.999 345 S CB 0.006 63.349 63.200 0.238 0.000 0.844 345 S HN 0.090 nan 8.310 nan 0.000 0.459 346 M N 1.336 120.975 119.600 0.066 0.000 2.132 346 M HA 0.058 4.537 4.480 -0.002 0.000 0.263 346 M C 2.579 178.956 176.300 0.128 0.000 1.065 346 M CA 1.490 56.851 55.300 0.102 0.000 1.122 346 M CB -1.975 30.683 32.600 0.097 0.000 1.365 346 M HN 0.494 nan 8.290 nan 0.000 0.411 347 A N -0.170 122.719 122.820 0.115 0.000 1.940 347 A HA -0.203 4.116 4.320 -0.002 0.000 0.219 347 A C 2.219 179.847 177.584 0.074 0.000 1.176 347 A CA 1.612 53.693 52.037 0.073 0.000 0.631 347 A CB -0.740 18.223 19.000 -0.063 0.000 0.814 347 A HN 0.491 nan 8.150 nan 0.000 0.446 348 Q N -0.053 119.805 119.800 0.096 0.000 2.170 348 Q HA -0.060 4.279 4.340 -0.002 0.000 0.203 348 Q C 1.672 177.678 176.000 0.009 0.000 0.976 348 Q CA 1.390 57.209 55.803 0.026 0.000 0.858 348 Q CB -0.267 28.495 28.738 0.040 0.000 0.907 348 Q HN 0.709 nan 8.270 nan 0.000 0.433 349 L N -1.130 120.131 121.223 0.064 0.000 2.591 349 L HA 0.176 4.515 4.340 -0.002 0.000 0.228 349 L C 1.253 178.161 176.870 0.064 0.000 1.133 349 L CA 0.467 55.346 54.840 0.066 0.000 0.880 349 L CB -0.036 42.074 42.059 0.085 0.000 1.033 349 L HN 0.336 nan 8.230 nan 0.000 0.450 350 G N 0.893 109.737 108.800 0.072 0.000 2.143 350 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.248 350 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.248 350 G C 0.573 175.529 174.900 0.093 0.000 0.991 350 G CA 0.318 45.465 45.100 0.079 0.000 0.689 350 G HN 0.494 nan 8.290 nan 0.000 0.522 351 K N -0.572 119.890 120.400 0.104 0.000 2.618 351 K HA 0.269 4.588 4.320 -0.002 0.000 0.207 351 K C 0.289 176.954 176.600 0.108 0.000 1.058 351 K CA -0.722 55.618 56.287 0.089 0.000 1.086 351 K CB 0.739 33.278 32.500 0.064 0.000 0.827 351 K HN 0.442 nan 8.250 nan 0.000 0.481 352 Y N 2.862 123.167 120.300 0.009 0.000 2.411 352 Y HA 0.030 4.579 4.550 -0.002 0.000 0.333 352 Y C -0.544 175.356 175.900 0.001 0.000 1.186 352 Y CA 0.085 58.181 58.100 -0.007 0.000 1.381 352 Y CB 0.630 39.083 38.460 -0.011 0.000 1.273 352 Y HN -0.101 nan 8.280 nan 0.000 0.546 353 K N 6.228 126.167 120.400 -0.769 0.000 2.502 353 K HA 0.238 4.557 4.320 -0.002 0.000 0.254 353 K C 0.177 176.251 176.600 -0.876 0.000 0.947 353 K CA -1.021 54.914 56.287 -0.587 0.000 0.834 353 K CB 2.172 34.502 32.500 -0.284 0.000 1.112 353 K HN 0.603 nan 8.250 nan 0.000 0.427 354 R N 2.657 122.808 120.500 -0.581 0.000 2.159 354 R HA -0.185 4.154 4.340 -0.002 0.000 0.237 354 R C 2.003 178.196 176.300 -0.179 0.000 1.131 354 R CA 2.428 58.351 56.100 -0.295 0.000 0.982 354 R CB -0.727 29.585 30.300 0.020 0.000 0.868 354 R HN 0.914 nan 8.270 nan 0.000 0.453 355 S N 0.374 115.973 115.700 -0.169 0.000 2.419 355 S HA -0.143 4.326 4.470 -0.002 0.000 0.235 355 S C 1.430 175.979 174.600 -0.085 0.000 1.019 355 S CA 1.605 59.748 58.200 -0.095 0.000 0.982 355 S CB -0.356 62.796 63.200 -0.079 0.000 0.789 355 S HN 0.408 nan 8.310 nan 0.000 0.490 356 D N 1.147 121.464 120.400 -0.139 0.000 2.363 356 D HA 0.070 4.709 4.640 -0.002 0.000 0.220 356 D C 0.010 176.364 176.300 0.091 0.000 0.994 356 D CA 0.330 54.302 54.000 -0.047 0.000 0.890 356 D CB 0.039 40.802 40.800 -0.061 0.000 0.906 356 D HN 0.399 nan 8.370 nan 0.000 0.530 357 D N 0.000 120.438 120.400 0.064 0.000 6.856 357 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 357 D CA 0.000 54.102 54.000 0.171 0.000 0.868 357 D CB 0.000 40.915 40.800 0.192 0.000 0.688 357 D HN 0.000 nan 8.370 nan 0.000 0.683