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 2glj_1_B DATA FIRST_RESID 5 DATA SEQUENCE LLKEYKNAWD KYDDKQLKEV FALGDRFKNF ISNCKTEREC VTELIKTAEK DATA SEQUENCE SGYRNIEDIL AKGETLKEGD KVYANNRGKG LIMFLIGKEP LYTGFKILGA DATA SEQUENCE HIDSPRLDLK QNPLYEDTDL AMLETHYYGG IKKYQWVTLP LAIHGVIVKK DATA SEQUENCE DGTIVNVCVG EDDNDPVFGV SDILVHLASE QLEKKASKVI EGEDLNILIG DATA SEQUENCE SIPLKDGEEK QKVKHNIMKI LNEKYDISEE DFVSAELEIV PAGKARDYGF DATA SEQUENCE DRSMVMGYGQ DDRICAYTSF EAMLEMKNAK KTCITILVDK EEVGSIGATG DATA SEQUENCE MQSKFFENTV ADIMSXXXXX DELKLRKALY NSEMLSSDVS AAFDPNYPNV DATA SEQUENCE MEKRNSAYLG KGIVFNKYTG SRGKSGCNDA NPEYIAELRR ILSKESVNWQ DATA SEQUENCE TAELGKVDQG GGGTIAYILA EYGMQVIDCG VALLNXHAPW EISSKADIYE DATA SEQUENCE TKNGYSAFLN N 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.843 176.870 -0.045 0.000 1.165 5 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 5 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 6 L N -0.171 121.015 121.223 -0.062 0.000 2.719 6 L HA 0.593 4.934 4.340 0.002 0.000 0.182 6 L C -0.198 176.601 176.870 -0.119 0.000 1.940 6 L CA -0.547 54.247 54.840 -0.077 0.000 2.839 6 L CB 0.506 42.519 42.059 -0.078 0.000 2.949 6 L HN 0.064 nan 8.230 nan 0.000 0.669 7 K N 0.162 120.459 120.400 -0.172 0.000 2.575 7 K HA 0.480 4.801 4.320 0.002 0.000 0.279 7 K C -1.832 174.546 176.600 -0.369 0.000 0.969 7 K CA -0.536 55.578 56.287 -0.288 0.000 0.868 7 K CB 2.533 34.817 32.500 -0.360 0.000 1.457 7 K HN 0.452 nan 8.250 nan 0.000 0.426 8 E N 0.894 120.796 120.200 -0.497 0.000 2.347 8 E HA 0.237 4.589 4.350 0.002 0.000 0.285 8 E C -0.628 175.632 176.600 -0.568 0.000 0.925 8 E CA -0.156 55.975 56.400 -0.449 0.000 0.779 8 E CB 0.911 30.463 29.700 -0.247 0.000 1.233 8 E HN 0.477 nan 8.360 nan 0.000 0.414 9 Y N 2.729 122.897 120.300 -0.219 0.000 2.523 9 Y HA 0.251 4.802 4.550 0.002 0.000 0.279 9 Y C 0.533 176.295 175.900 -0.229 0.000 1.139 9 Y CA 0.196 58.129 58.100 -0.278 0.000 1.296 9 Y CB 0.130 38.425 38.460 -0.274 0.000 1.045 9 Y HN 0.497 nan 8.280 nan 0.000 0.538 10 K N -0.005 120.348 120.400 -0.080 0.000 0.841 10 K HA -0.313 4.009 4.320 0.002 0.000 0.809 10 K C -0.597 175.978 176.600 -0.040 0.000 2.059 10 K CA 0.720 56.965 56.287 -0.071 0.000 1.442 10 K CB -0.641 31.802 32.500 -0.095 0.000 2.678 10 K HN 0.323 nan 8.250 nan 0.000 0.259 11 N N -0.452 118.234 118.700 -0.023 0.000 2.372 11 N HA 0.522 5.263 4.740 0.002 0.000 0.291 11 N C 0.518 175.990 175.510 -0.065 0.000 1.024 11 N CA 0.337 53.402 53.050 0.025 0.000 0.873 11 N CB 1.871 40.434 38.487 0.128 0.000 1.206 11 N HN 0.568 nan 8.380 nan 0.000 0.486 12 A N 2.969 125.685 122.820 -0.173 0.000 1.903 12 A HA -0.141 4.180 4.320 0.002 0.000 0.219 12 A C 0.426 177.567 177.584 -0.739 0.000 1.191 12 A CA 1.186 52.898 52.037 -0.542 0.000 0.638 12 A CB -1.073 17.577 19.000 -0.582 0.000 0.823 12 A HN 0.791 nan 8.150 nan 0.000 0.451 13 W N -0.968 120.252 121.300 -0.133 0.000 1.645 13 W HA 0.327 4.988 4.660 0.002 0.000 0.351 13 W C 1.285 177.790 176.519 -0.022 0.000 1.568 13 W CA 0.318 57.699 57.345 0.060 0.000 1.739 13 W CB 0.014 29.576 29.460 0.170 0.000 1.441 13 W HN 0.515 nan 8.180 nan 0.000 0.759 14 D N -1.324 119.273 120.400 0.329 0.000 4.286 14 D HA -0.387 4.254 4.640 0.002 0.000 0.203 14 D C 1.637 178.010 176.300 0.122 0.000 1.071 14 D CA 2.130 56.233 54.000 0.172 0.000 2.291 14 D CB -1.517 39.344 40.800 0.102 0.000 1.164 14 D HN 0.427 nan 8.370 nan 0.000 0.407 15 K N 1.353 121.767 120.400 0.023 0.000 2.089 15 K HA -0.202 4.119 4.320 0.002 0.000 0.210 15 K C 1.956 178.614 176.600 0.097 0.000 1.048 15 K CA 1.624 57.905 56.287 -0.010 0.000 0.926 15 K CB -0.431 31.987 32.500 -0.136 0.000 0.714 15 K HN 0.324 nan 8.250 nan 0.000 0.448 16 Y N 1.071 121.454 120.300 0.139 0.000 2.285 16 Y HA -0.195 4.357 4.550 0.002 0.000 0.227 16 Y C 1.973 177.966 175.900 0.155 0.000 1.003 16 Y CA 1.310 59.515 58.100 0.176 0.000 1.003 16 Y CB -1.222 37.389 38.460 0.252 0.000 0.994 16 Y HN 0.332 nan 8.280 nan 0.000 0.500 17 D N -1.698 118.937 120.400 0.393 0.000 3.910 17 D HA -0.411 4.230 4.640 0.002 0.000 0.153 17 D C 0.972 177.364 176.300 0.153 0.000 0.802 17 D CA 2.617 56.748 54.000 0.219 0.000 1.009 17 D CB -0.943 39.957 40.800 0.167 0.000 0.453 17 D HN 0.508 nan 8.370 nan 0.000 0.422 18 D N -1.340 119.131 120.400 0.119 0.000 2.921 18 D HA -0.323 4.319 4.640 0.002 0.000 0.202 18 D C 0.850 177.181 176.300 0.050 0.000 1.082 18 D CA 2.304 56.357 54.000 0.089 0.000 1.014 18 D CB -0.344 40.525 40.800 0.116 0.000 1.120 18 D HN 0.467 nan 8.370 nan 0.000 0.416 19 K N -2.720 117.702 120.400 0.036 0.000 3.507 19 K HA -0.325 3.996 4.320 0.002 0.000 0.287 19 K C 1.403 177.985 176.600 -0.031 0.000 0.922 19 K CA 2.341 58.627 56.287 -0.002 0.000 1.216 19 K CB -1.594 30.906 32.500 0.001 0.000 1.428 19 K HN 0.578 nan 8.250 nan 0.000 0.453 20 Q N -0.048 119.746 119.800 -0.010 0.000 2.103 20 Q HA 0.241 4.582 4.340 0.002 0.000 0.193 20 Q C 1.907 177.870 176.000 -0.061 0.000 0.986 20 Q CA 0.810 56.600 55.803 -0.023 0.000 0.834 20 Q CB -0.121 28.628 28.738 0.019 0.000 0.915 20 Q HN 0.194 nan 8.270 nan 0.000 0.483 21 L N 1.381 122.603 121.223 -0.001 0.000 2.058 21 L HA -0.366 3.975 4.340 0.002 0.000 0.226 21 L C 2.492 179.193 176.870 -0.282 0.000 1.089 21 L CA 1.763 56.587 54.840 -0.027 0.000 0.799 21 L CB -0.611 41.546 42.059 0.164 0.000 0.900 21 L HN 0.241 nan 8.230 nan 0.000 0.442 22 K N -0.408 119.822 120.400 -0.282 0.000 1.977 22 K HA -0.280 4.041 4.320 0.002 0.000 0.218 22 K C 2.074 178.182 176.600 -0.820 0.000 1.051 22 K CA 2.067 57.953 56.287 -0.667 0.000 0.953 22 K CB -0.286 32.052 32.500 -0.269 0.000 0.727 22 K HN 0.163 nan 8.250 nan 0.000 0.445 23 E N 0.729 120.681 120.200 -0.413 0.000 2.130 23 E HA -0.171 4.180 4.350 0.002 0.000 0.196 23 E C 1.509 177.925 176.600 -0.307 0.000 0.998 23 E CA 1.066 57.276 56.400 -0.316 0.000 0.806 23 E CB 0.013 29.606 29.700 -0.180 0.000 0.738 23 E HN 0.055 nan 8.360 nan 0.000 0.459 24 V N 0.824 120.573 119.914 -0.275 0.000 3.440 24 V HA -0.126 3.996 4.120 0.002 0.000 0.274 24 V C 1.086 177.091 176.094 -0.148 0.000 1.207 24 V CA 1.658 63.865 62.300 -0.154 0.000 1.183 24 V CB -1.098 30.691 31.823 -0.058 0.000 0.837 24 V HN 0.490 nan 8.190 nan 0.000 0.532 25 F N -2.198 117.529 119.950 -0.372 0.000 2.532 25 F HA 0.498 5.027 4.527 0.002 0.000 0.372 25 F C 1.829 177.525 175.800 -0.172 0.000 0.806 25 F CA 0.232 58.032 58.000 -0.333 0.000 0.992 25 F CB -0.423 38.102 39.000 -0.792 0.000 0.990 25 F HN -0.118 nan 8.300 nan 0.000 0.632 26 A N 1.790 124.043 122.820 -0.946 0.000 1.927 26 A HA -0.100 4.222 4.320 0.002 0.000 0.220 26 A C 1.993 179.481 177.584 -0.159 0.000 1.185 26 A CA 2.709 54.463 52.037 -0.472 0.000 0.639 26 A CB -0.986 17.707 19.000 -0.512 0.000 0.820 26 A HN 0.572 nan 8.150 nan 0.000 0.451 27 L N -2.604 118.508 121.223 -0.186 0.000 2.672 27 L HA 0.218 4.560 4.340 0.002 0.000 0.236 27 L C 2.406 179.260 176.870 -0.028 0.000 1.092 27 L CA 0.274 55.035 54.840 -0.132 0.000 0.887 27 L CB -0.182 41.742 42.059 -0.226 0.000 1.168 27 L HN 0.431 nan 8.230 nan 0.000 0.502 28 G N 0.530 109.326 108.800 -0.006 0.000 2.844 28 G HA2 -0.255 3.707 3.960 0.002 0.000 0.211 28 G HA3 -0.255 3.707 3.960 0.002 0.000 0.211 28 G C 0.983 176.040 174.900 0.262 0.000 1.368 28 G CA 1.085 46.255 45.100 0.117 0.000 0.815 28 G HN 0.176 nan 8.290 nan 0.000 0.649 29 D N 0.002 120.583 120.400 0.303 0.000 2.117 29 D HA -0.054 4.588 4.640 0.002 0.000 0.198 29 D C 1.675 178.169 176.300 0.324 0.000 0.982 29 D CA 0.266 54.471 54.000 0.342 0.000 0.828 29 D CB -0.135 40.866 40.800 0.335 0.000 0.967 29 D HN 0.004 nan 8.370 nan 0.000 0.464 30 R N 0.367 121.041 120.500 0.290 0.000 2.824 30 R HA -0.005 4.336 4.340 0.002 0.000 0.240 30 R C -0.337 176.172 176.300 0.348 0.000 1.548 30 R CA 0.169 56.424 56.100 0.258 0.000 1.119 30 R CB -1.078 29.295 30.300 0.123 0.000 1.189 30 R HN 0.137 nan 8.270 nan 0.000 0.596 31 F N 1.558 121.670 119.950 0.270 0.000 1.722 31 F HA -0.010 4.519 4.527 0.002 0.000 0.261 31 F C 0.581 176.518 175.800 0.227 0.000 1.255 31 F CA 0.127 58.305 58.000 0.296 0.000 1.264 31 F CB -0.213 38.884 39.000 0.162 0.000 2.034 31 F HN 0.143 nan 8.300 nan 0.000 0.117 32 K N 1.512 122.065 120.400 0.256 0.000 1.969 32 K HA -0.106 4.215 4.320 0.002 0.000 0.216 32 K C 1.762 178.212 176.600 -0.252 0.000 1.048 32 K CA 2.179 58.515 56.287 0.082 0.000 0.948 32 K CB -1.072 31.663 32.500 0.392 0.000 0.726 32 K HN 0.523 nan 8.250 nan 0.000 0.442 33 N N -0.271 118.239 118.700 -0.316 0.000 2.013 33 N HA -0.221 4.521 4.740 0.002 0.000 0.195 33 N C 1.862 177.244 175.510 -0.214 0.000 1.051 33 N CA 1.432 54.140 53.050 -0.570 0.000 0.851 33 N CB -0.254 38.142 38.487 -0.152 0.000 1.044 33 N HN 0.125 nan 8.380 nan 0.000 0.422 34 F N 1.626 121.517 119.950 -0.099 0.000 2.167 34 F HA -0.214 4.314 4.527 0.002 0.000 0.301 34 F C 1.987 177.746 175.800 -0.068 0.000 1.066 34 F CA 1.380 59.368 58.000 -0.020 0.000 1.285 34 F CB -0.235 38.814 39.000 0.082 0.000 1.032 34 F HN 0.203 nan 8.300 nan 0.000 0.495 35 I N -1.699 118.688 120.570 -0.304 0.000 3.526 35 I HA -0.099 4.072 4.170 0.002 0.000 0.294 35 I C 2.384 178.317 176.117 -0.307 0.000 1.229 35 I CA 0.717 61.782 61.300 -0.392 0.000 1.408 35 I CB -0.205 37.596 38.000 -0.332 0.000 1.127 35 I HN 0.169 nan 8.210 nan 0.000 0.439 36 S N 2.295 117.796 115.700 -0.332 0.000 2.351 36 S HA -0.203 4.268 4.470 0.002 0.000 0.220 36 S C 1.457 175.927 174.600 -0.216 0.000 1.035 36 S CA 1.999 60.021 58.200 -0.297 0.000 1.031 36 S CB -0.478 62.418 63.200 -0.507 0.000 0.928 36 S HN 0.663 nan 8.310 nan 0.000 0.433 37 N N 0.508 119.075 118.700 -0.221 0.000 2.542 37 N HA 0.064 4.806 4.740 0.002 0.000 0.234 37 N C 0.616 176.043 175.510 -0.139 0.000 1.257 37 N CA 0.343 53.301 53.050 -0.154 0.000 0.883 37 N CB -0.795 37.607 38.487 -0.141 0.000 1.197 37 N HN 0.442 nan 8.380 nan 0.000 0.488 38 C N -0.714 118.494 119.300 -0.153 0.000 2.854 38 C HA 0.252 4.713 4.460 0.002 0.000 0.524 38 C C 1.596 176.548 174.990 -0.063 0.000 1.332 38 C CA -0.262 58.679 59.018 -0.128 0.000 2.553 38 C CB 0.357 27.968 27.740 -0.214 0.000 3.360 38 C HN 0.372 nan 8.230 nan 0.000 0.541 39 K N 1.706 122.061 120.400 -0.075 0.000 2.410 39 K HA 0.154 4.476 4.320 0.002 0.000 0.200 39 K C -0.538 176.057 176.600 -0.008 0.000 1.023 39 K CA 0.571 56.841 56.287 -0.029 0.000 1.149 39 K CB 0.189 32.658 32.500 -0.052 0.000 0.859 39 K HN 0.588 nan 8.250 nan 0.000 0.514 40 T N -0.579 113.961 114.554 -0.024 0.000 3.566 40 T HA 0.235 4.586 4.350 0.002 0.000 0.330 40 T C -0.152 174.527 174.700 -0.035 0.000 0.877 40 T CA -0.767 61.321 62.100 -0.021 0.000 1.030 40 T CB 1.107 69.944 68.868 -0.052 0.000 1.033 40 T HN 0.029 nan 8.240 nan 0.000 0.463 41 E N 1.013 121.182 120.200 -0.053 0.000 2.606 41 E HA 0.138 4.489 4.350 0.002 0.000 0.224 41 E C 0.592 177.177 176.600 -0.025 0.000 0.930 41 E CA -0.420 55.954 56.400 -0.043 0.000 1.125 41 E CB 1.134 30.714 29.700 -0.200 0.000 1.123 41 E HN 0.267 nan 8.360 nan 0.000 0.522 42 R N 1.836 122.307 120.500 -0.049 0.000 2.487 42 R HA 0.075 4.416 4.340 0.002 0.000 0.288 42 R C -0.802 175.494 176.300 -0.007 0.000 1.394 42 R CA -0.062 56.028 56.100 -0.018 0.000 1.155 42 R CB 0.149 30.444 30.300 -0.009 0.000 1.156 42 R HN -0.049 nan 8.270 nan 0.000 0.553 43 E N 0.859 121.054 120.200 -0.008 0.000 2.292 43 E HA -0.291 4.060 4.350 0.002 0.000 0.232 43 E C 0.798 177.384 176.600 -0.024 0.000 1.451 43 E CA 1.370 57.760 56.400 -0.016 0.000 0.705 43 E CB -1.951 27.738 29.700 -0.017 0.000 1.169 43 E HN 0.697 nan 8.360 nan 0.000 0.373 44 C N -3.337 115.951 119.300 -0.020 0.000 2.693 44 C HA 0.359 4.820 4.460 0.002 0.000 0.286 44 C C 2.010 176.972 174.990 -0.046 0.000 1.277 44 C CA -0.325 58.679 59.018 -0.022 0.000 1.705 44 C CB -0.950 26.791 27.740 0.003 0.000 1.879 44 C HN 0.329 nan 8.230 nan 0.000 0.607 45 V N 2.078 121.956 119.914 -0.059 0.000 2.453 45 V HA -0.230 3.891 4.120 0.002 0.000 0.252 45 V C 2.767 178.783 176.094 -0.129 0.000 1.068 45 V CA 2.753 64.996 62.300 -0.096 0.000 1.070 45 V CB -1.385 30.380 31.823 -0.098 0.000 0.664 45 V HN 0.681 nan 8.190 nan 0.000 0.461 46 T N -0.108 114.384 114.554 -0.103 0.000 2.607 46 T HA -0.250 4.101 4.350 0.002 0.000 0.267 46 T C 1.772 176.395 174.700 -0.129 0.000 1.049 46 T CA 2.063 64.092 62.100 -0.117 0.000 1.162 46 T CB -0.275 68.549 68.868 -0.074 0.000 0.863 46 T HN 0.651 nan 8.240 nan 0.000 0.424 47 E N 0.641 120.789 120.200 -0.087 0.000 2.013 47 E HA -0.133 4.219 4.350 0.002 0.000 0.202 47 E C 2.278 178.829 176.600 -0.082 0.000 1.018 47 E CA 0.959 57.315 56.400 -0.072 0.000 0.834 47 E CB -0.400 29.277 29.700 -0.039 0.000 0.770 47 E HN 0.170 nan 8.360 nan 0.000 0.459 48 L N 1.122 122.300 121.223 -0.075 0.000 2.081 48 L HA -0.212 4.130 4.340 0.002 0.000 0.212 48 L C 2.249 179.057 176.870 -0.104 0.000 1.080 48 L CA 1.592 56.390 54.840 -0.070 0.000 0.754 48 L CB -0.528 41.492 42.059 -0.066 0.000 0.893 48 L HN 0.274 nan 8.230 nan 0.000 0.433 49 I N -0.587 119.866 120.570 -0.195 0.000 2.406 49 I HA -0.296 3.875 4.170 0.002 0.000 0.249 49 I C 2.503 178.515 176.117 -0.175 0.000 1.122 49 I CA 0.850 61.952 61.300 -0.331 0.000 1.431 49 I CB -0.121 37.524 38.000 -0.593 0.000 1.087 49 I HN 0.235 nan 8.210 nan 0.000 0.424 50 K N 0.413 120.691 120.400 -0.203 0.000 2.148 50 K HA -0.147 4.174 4.320 0.002 0.000 0.204 50 K C 1.961 178.484 176.600 -0.127 0.000 1.050 50 K CA 1.525 57.645 56.287 -0.277 0.000 0.942 50 K CB 0.040 32.321 32.500 -0.365 0.000 0.724 50 K HN 0.175 nan 8.250 nan 0.000 0.446 51 T N 1.060 115.580 114.554 -0.057 0.000 2.746 51 T HA -0.041 4.311 4.350 0.002 0.000 0.267 51 T C 0.970 175.705 174.700 0.059 0.000 1.039 51 T CA 0.995 63.101 62.100 0.010 0.000 1.142 51 T CB -0.185 68.690 68.868 0.011 0.000 0.866 51 T HN 0.419 nan 8.240 nan 0.000 0.444 52 A N 0.758 123.625 122.820 0.079 0.000 2.256 52 A HA 0.352 4.674 4.320 0.002 0.000 0.276 52 A C 0.931 178.624 177.584 0.181 0.000 1.259 52 A CA -0.305 51.833 52.037 0.168 0.000 0.813 52 A CB -0.003 19.167 19.000 0.283 0.000 1.200 52 A HN 0.388 nan 8.150 nan 0.000 0.506 53 E N -2.129 118.190 120.200 0.199 0.000 3.170 53 E HA -0.221 4.131 4.350 0.002 0.000 0.284 53 E C 0.732 177.500 176.600 0.280 0.000 0.967 53 E CA 1.316 57.817 56.400 0.169 0.000 0.919 53 E CB -1.323 28.354 29.700 -0.039 0.000 1.469 53 E HN 0.675 nan 8.360 nan 0.000 0.444 54 K N 1.238 121.762 120.400 0.207 0.000 2.439 54 K HA 0.006 4.327 4.320 0.002 0.000 0.197 54 K C 0.751 177.463 176.600 0.187 0.000 1.041 54 K CA 1.100 57.503 56.287 0.193 0.000 0.970 54 K CB -0.070 32.511 32.500 0.136 0.000 0.773 54 K HN 0.163 nan 8.250 nan 0.000 0.479 55 S N -0.170 115.648 115.700 0.196 0.000 3.811 55 S HA 0.502 4.973 4.470 0.002 0.000 0.205 55 S C 0.573 175.266 174.600 0.154 0.000 1.445 55 S CA -0.195 58.095 58.200 0.150 0.000 1.097 55 S CB -0.642 62.634 63.200 0.127 0.000 1.350 55 S HN 0.511 nan 8.310 nan 0.000 0.471 56 G N 0.471 109.362 108.800 0.152 0.000 2.396 56 G HA2 0.169 4.130 3.960 0.002 0.000 0.254 56 G HA3 0.169 4.130 3.960 0.002 0.000 0.254 56 G C -0.896 174.129 174.900 0.209 0.000 1.248 56 G CA -0.588 44.537 45.100 0.040 0.000 1.033 56 G HN 0.831 nan 8.290 nan 0.000 0.502 57 Y N -1.810 118.549 120.300 0.099 0.000 2.526 57 Y HA 0.040 4.592 4.550 0.002 0.000 0.022 57 Y C 1.128 177.033 175.900 0.009 0.000 1.721 57 Y CA 1.812 59.992 58.100 0.132 0.000 1.405 57 Y CB -0.708 37.963 38.460 0.351 0.000 2.052 57 Y HN 1.504 nan 8.280 nan 0.000 0.257 58 R N 0.873 121.273 120.500 -0.167 0.000 4.750 58 R HA 0.074 4.415 4.340 0.002 0.000 0.036 58 R C 1.383 177.280 176.300 -0.672 0.000 0.797 58 R CA 0.955 56.763 56.100 -0.486 0.000 2.150 58 R CB -0.822 29.381 30.300 -0.162 0.000 1.192 58 R HN 0.766 nan 8.270 nan 0.000 0.453 59 N N 0.741 119.244 118.700 -0.328 0.000 2.209 59 N HA -0.410 4.332 4.740 0.002 0.000 0.153 59 N C 1.279 176.653 175.510 -0.227 0.000 0.326 59 N CA 3.208 56.109 53.050 -0.248 0.000 1.500 59 N CB -1.324 37.029 38.487 -0.224 0.000 1.300 59 N HN 0.486 nan 8.380 nan 0.000 0.409 60 I N 1.230 121.652 120.570 -0.246 0.000 4.792 60 I HA -0.448 3.724 4.170 0.002 0.000 0.050 60 I C 1.819 177.899 176.117 -0.061 0.000 0.633 60 I CA 3.536 64.772 61.300 -0.107 0.000 0.487 60 I CB -1.081 36.877 38.000 -0.070 0.000 0.488 60 I HN 0.757 nan 8.210 nan 0.000 0.159 61 E N -0.526 119.639 120.200 -0.060 0.000 2.290 61 E HA 0.098 4.450 4.350 0.002 0.000 0.199 61 E C 0.563 177.133 176.600 -0.051 0.000 0.912 61 E CA 0.708 57.086 56.400 -0.037 0.000 0.924 61 E CB -0.364 29.328 29.700 -0.013 0.000 0.901 61 E HN 0.686 nan 8.360 nan 0.000 0.487 62 D N 1.710 122.070 120.400 -0.066 0.000 2.662 62 D HA 0.063 4.704 4.640 0.002 0.000 0.228 62 D C -0.694 175.562 176.300 -0.074 0.000 1.090 62 D CA 0.313 54.275 54.000 -0.064 0.000 1.118 62 D CB -0.602 40.158 40.800 -0.067 0.000 1.129 62 D HN -0.002 nan 8.370 nan 0.000 0.472 63 I N 1.295 121.825 120.570 -0.066 0.000 2.371 63 I HA 0.170 4.342 4.170 0.002 0.000 0.282 63 I C 0.455 176.539 176.117 -0.056 0.000 1.031 63 I CA -0.023 61.234 61.300 -0.071 0.000 1.180 63 I CB 1.075 39.031 38.000 -0.074 0.000 1.336 63 I HN 0.213 nan 8.210 nan 0.000 0.467 64 L N 5.358 126.548 121.223 -0.055 0.000 3.298 64 L HA 0.468 4.809 4.340 0.002 0.000 0.296 64 L C 1.453 178.296 176.870 -0.046 0.000 1.237 64 L CA 0.262 55.075 54.840 -0.045 0.000 1.038 64 L CB 0.242 42.279 42.059 -0.038 0.000 1.423 64 L HN 0.747 nan 8.230 nan 0.000 0.605 65 A N 0.393 123.180 122.820 -0.054 0.000 1.693 65 A HA -0.307 4.014 4.320 0.002 0.000 0.227 65 A C 1.618 179.172 177.584 -0.050 0.000 0.457 65 A CA 2.097 54.102 52.037 -0.054 0.000 1.106 65 A CB -1.042 17.931 19.000 -0.046 0.000 1.453 65 A HN 0.274 nan 8.150 nan 0.000 0.714 66 K N 0.031 120.405 120.400 -0.043 0.000 2.358 66 K HA 0.303 4.625 4.320 0.002 0.000 0.200 66 K C 1.766 178.343 176.600 -0.038 0.000 1.030 66 K CA 0.911 57.175 56.287 -0.038 0.000 1.097 66 K CB -0.209 32.272 32.500 -0.032 0.000 0.862 66 K HN 0.728 nan 8.250 nan 0.000 0.534 67 G N 1.741 110.516 108.800 -0.042 0.000 2.450 67 G HA2 -0.209 3.752 3.960 0.002 0.000 0.220 67 G HA3 -0.209 3.752 3.960 0.002 0.000 0.220 67 G C 1.048 175.922 174.900 -0.043 0.000 1.130 67 G CA 0.805 45.881 45.100 -0.041 0.000 0.760 67 G HN 0.219 nan 8.290 nan 0.000 0.557 68 E N -0.460 119.710 120.200 -0.051 0.000 2.753 68 E HA 0.063 4.414 4.350 0.002 0.000 0.218 68 E C 0.425 176.994 176.600 -0.052 0.000 0.956 68 E CA 0.696 57.065 56.400 -0.053 0.000 1.244 68 E CB 0.042 29.702 29.700 -0.067 0.000 1.114 68 E HN 0.421 nan 8.360 nan 0.000 0.530 69 T N 0.303 114.827 114.554 -0.049 0.000 3.177 69 T HA -0.241 4.110 4.350 0.002 0.000 0.439 69 T C 0.301 174.971 174.700 -0.051 0.000 0.771 69 T CA -0.072 62.000 62.100 -0.045 0.000 2.254 69 T CB -1.581 67.264 68.868 -0.037 0.000 1.667 69 T HN 0.185 nan 8.240 nan 0.000 0.619 70 L N 1.575 122.763 121.223 -0.058 0.000 2.825 70 L HA 0.368 4.710 4.340 0.002 0.000 0.278 70 L C 0.427 177.266 176.870 -0.051 0.000 1.125 70 L CA 1.561 56.363 54.840 -0.063 0.000 1.023 70 L CB -0.444 41.569 42.059 -0.076 0.000 1.377 70 L HN 0.882 nan 8.230 nan 0.000 0.471 71 K N 2.298 122.670 120.400 -0.047 0.000 2.491 71 K HA 0.242 4.564 4.320 0.002 0.000 0.275 71 K C -0.968 175.608 176.600 -0.039 0.000 0.982 71 K CA -0.582 55.682 56.287 -0.039 0.000 0.794 71 K CB 0.651 33.130 32.500 -0.035 0.000 1.488 71 K HN 0.528 nan 8.250 nan 0.000 0.360 72 E N 0.498 120.677 120.200 -0.035 0.000 2.760 72 E HA 0.062 4.413 4.350 0.002 0.000 0.268 72 E C 0.513 177.090 176.600 -0.039 0.000 0.935 72 E CA 1.036 57.415 56.400 -0.035 0.000 0.960 72 E CB -0.381 29.300 29.700 -0.031 0.000 0.931 72 E HN 0.780 nan 8.360 nan 0.000 0.483 73 G N 2.657 111.433 108.800 -0.040 0.000 2.180 73 G HA2 -0.289 3.673 3.960 0.002 0.000 0.263 73 G HA3 -0.289 3.673 3.960 0.002 0.000 0.263 73 G C -0.253 174.604 174.900 -0.070 0.000 0.989 73 G CA 0.463 45.533 45.100 -0.048 0.000 0.692 73 G HN 0.741 nan 8.290 nan 0.000 0.526 74 D N 0.654 121.014 120.400 -0.067 0.000 2.264 74 D HA 0.482 5.123 4.640 0.002 0.000 0.249 74 D C 0.624 176.854 176.300 -0.116 0.000 1.070 74 D CA 0.329 54.274 54.000 -0.092 0.000 0.912 74 D CB 0.941 41.698 40.800 -0.072 0.000 1.193 74 D HN 0.637 nan 8.370 nan 0.000 0.427 75 K N -0.510 119.758 120.400 -0.219 0.000 2.541 75 K HA 0.582 4.903 4.320 0.002 0.000 0.250 75 K C -0.861 175.591 176.600 -0.246 0.000 0.950 75 K CA -0.911 55.148 56.287 -0.380 0.000 0.805 75 K CB 1.814 33.680 32.500 -1.057 0.000 1.166 75 K HN 0.200 nan 8.250 nan 0.000 0.430 76 V N -0.542 119.470 119.914 0.163 0.000 3.130 76 V HA 0.721 4.842 4.120 0.002 0.000 0.310 76 V C -1.381 175.028 176.094 0.525 0.000 1.158 76 V CA -0.991 61.453 62.300 0.240 0.000 1.029 76 V CB 1.265 33.079 31.823 -0.014 0.000 1.057 76 V HN 0.878 nan 8.190 nan 0.000 0.436 77 Y N 0.350 120.853 120.300 0.338 0.000 2.576 77 Y HA 0.998 5.550 4.550 0.002 0.000 0.346 77 Y C -0.439 175.569 175.900 0.180 0.000 1.018 77 Y CA -1.432 56.831 58.100 0.272 0.000 1.050 77 Y CB 1.712 40.273 38.460 0.168 0.000 1.280 77 Y HN 1.210 nan 8.280 nan 0.000 0.474 78 A N 2.944 126.061 122.820 0.495 0.000 2.353 78 A HA 0.449 4.771 4.320 0.002 0.000 0.299 78 A C -1.476 176.299 177.584 0.318 0.000 1.089 78 A CA -0.848 51.383 52.037 0.323 0.000 0.736 78 A CB 0.870 20.002 19.000 0.220 0.000 1.195 78 A HN 0.781 nan 8.150 nan 0.000 0.447 79 N N 2.035 120.907 118.700 0.285 0.000 2.455 79 N HA 0.108 4.849 4.740 0.002 0.000 0.280 79 N C -0.858 174.723 175.510 0.119 0.000 1.055 79 N CA -0.047 53.110 53.050 0.178 0.000 0.961 79 N CB 0.975 39.562 38.487 0.168 0.000 1.121 79 N HN 0.782 nan 8.380 nan 0.000 0.476 80 N N 2.686 121.440 118.700 0.090 0.000 2.699 80 N HA 0.093 4.835 4.740 0.002 0.000 0.232 80 N C -0.219 175.320 175.510 0.049 0.000 1.027 80 N CA -0.383 52.710 53.050 0.073 0.000 0.920 80 N CB 0.228 38.761 38.487 0.077 0.000 1.148 80 N HN 0.455 nan 8.380 nan 0.000 0.509 81 R N 2.944 123.470 120.500 0.044 0.000 3.591 81 R HA -0.238 4.103 4.340 0.002 0.000 0.268 81 R C 0.953 177.264 176.300 0.018 0.000 1.102 81 R CA 1.220 57.337 56.100 0.028 0.000 0.732 81 R CB -1.913 28.399 30.300 0.020 0.000 1.117 81 R HN 0.960 nan 8.270 nan 0.000 0.472 82 G N -1.620 107.194 108.800 0.022 0.000 2.302 82 G HA2 -0.419 3.542 3.960 0.002 0.000 0.263 82 G HA3 -0.419 3.542 3.960 0.002 0.000 0.263 82 G C 0.891 175.790 174.900 -0.003 0.000 0.995 82 G CA 0.636 45.740 45.100 0.007 0.000 0.622 82 G HN 0.406 nan 8.290 nan 0.000 0.538 83 K N 0.805 121.207 120.400 0.003 0.000 2.314 83 K HA 0.268 4.589 4.320 0.002 0.000 0.198 83 K C 1.354 177.958 176.600 0.007 0.000 1.045 83 K CA 1.051 57.337 56.287 -0.002 0.000 0.988 83 K CB 0.432 32.929 32.500 -0.005 0.000 0.783 83 K HN 0.693 nan 8.250 nan 0.000 0.484 84 G N 0.941 109.753 108.800 0.021 0.000 2.605 84 G HA2 0.586 4.547 3.960 0.002 0.000 0.296 84 G HA3 0.586 4.547 3.960 0.002 0.000 0.296 84 G C -1.867 173.057 174.900 0.041 0.000 1.304 84 G CA -0.431 44.689 45.100 0.032 0.000 0.941 84 G HN 0.025 nan 8.290 nan 0.000 0.475 85 L N 0.565 121.814 121.223 0.044 0.000 2.482 85 L HA 0.837 5.178 4.340 0.002 0.000 0.263 85 L C -1.498 175.428 176.870 0.094 0.000 0.957 85 L CA -0.906 53.968 54.840 0.058 0.000 0.836 85 L CB 2.006 44.057 42.059 -0.014 0.000 1.324 85 L HN 0.640 nan 8.230 nan 0.000 0.406 86 I N 4.826 125.495 120.570 0.164 0.000 2.534 86 I HA 0.548 4.719 4.170 0.002 0.000 0.288 86 I C -1.481 174.792 176.117 0.260 0.000 1.077 86 I CA -0.554 60.853 61.300 0.179 0.000 1.051 86 I CB 1.669 39.815 38.000 0.243 0.000 1.234 86 I HN 0.730 nan 8.210 nan 0.000 0.425 87 M N 7.028 126.715 119.600 0.144 0.000 2.436 87 M HA 0.514 4.995 4.480 0.002 0.000 0.331 87 M C -1.391 175.003 176.300 0.157 0.000 1.135 87 M CA -0.444 55.003 55.300 0.245 0.000 0.987 87 M CB 2.052 34.686 32.600 0.057 0.000 1.687 87 M HN 0.378 nan 8.290 nan 0.000 0.445 88 F N 1.970 122.098 119.950 0.298 0.000 2.575 88 F HA 0.767 5.296 4.527 0.002 0.000 0.330 88 F C -0.621 175.317 175.800 0.231 0.000 1.056 88 F CA -1.003 57.135 58.000 0.231 0.000 0.964 88 F CB 1.848 40.944 39.000 0.160 0.000 1.258 88 F HN 0.393 nan 8.300 nan 0.000 0.484 89 L N 3.081 124.497 121.223 0.321 0.000 2.666 89 L HA 0.503 4.845 4.340 0.002 0.000 0.258 89 L C -1.392 175.538 176.870 0.100 0.000 0.991 89 L CA -0.236 54.698 54.840 0.158 0.000 0.916 89 L CB 0.363 42.497 42.059 0.124 0.000 1.199 89 L HN 0.375 nan 8.230 nan 0.000 0.439 90 I N 3.326 123.936 120.570 0.067 0.000 2.752 90 I HA 0.524 4.696 4.170 0.002 0.000 0.287 90 I C 1.309 177.415 176.117 -0.019 0.000 1.188 90 I CA 0.992 62.303 61.300 0.019 0.000 1.427 90 I CB 0.641 38.639 38.000 -0.004 0.000 1.365 90 I HN 0.703 nan 8.210 nan 0.000 0.585 91 G N 3.973 112.745 108.800 -0.047 0.000 2.788 91 G HA2 0.455 4.417 3.960 0.002 0.000 0.293 91 G HA3 0.455 4.417 3.960 0.002 0.000 0.293 91 G C 0.328 175.192 174.900 -0.059 0.000 1.305 91 G CA -0.681 44.386 45.100 -0.056 0.000 1.005 91 G HN 0.552 nan 8.290 nan 0.000 0.496 92 K N -0.081 120.287 120.400 -0.054 0.000 1.988 92 K HA -0.104 4.217 4.320 0.002 0.000 0.221 92 K C 0.918 177.487 176.600 -0.052 0.000 1.053 92 K CA 1.417 57.676 56.287 -0.046 0.000 0.959 92 K CB -0.279 32.196 32.500 -0.041 0.000 0.728 92 K HN 0.563 nan 8.250 nan 0.000 0.447 93 E N 1.868 122.027 120.200 -0.068 0.000 2.461 93 E HA -0.025 4.326 4.350 0.002 0.000 0.263 93 E C -2.226 174.323 176.600 -0.085 0.000 1.143 93 E CA -1.160 55.194 56.400 -0.076 0.000 0.994 93 E CB -0.067 29.565 29.700 -0.113 0.000 0.973 93 E HN 0.189 nan 8.360 nan 0.000 0.457 94 P HA 0.019 nan 4.420 nan 0.000 0.276 94 P C 0.687 177.917 177.300 -0.115 0.000 1.244 94 P CA -0.406 62.683 63.100 -0.019 0.000 0.801 94 P CB 0.806 32.588 31.700 0.138 0.000 1.006 95 L N 1.816 122.972 121.223 -0.112 0.000 2.043 95 L HA -0.216 4.125 4.340 0.002 0.000 0.212 95 L C 2.648 179.423 176.870 -0.158 0.000 1.075 95 L CA 2.244 56.928 54.840 -0.260 0.000 0.752 95 L CB -2.498 39.514 42.059 -0.077 0.000 0.891 95 L HN 0.532 nan 8.230 nan 0.000 0.432 96 Y N 1.002 121.264 120.300 -0.063 0.000 2.348 96 Y HA -0.290 4.261 4.550 0.002 0.000 0.285 96 Y C 2.308 178.208 175.900 -0.002 0.000 1.173 96 Y CA 1.817 59.917 58.100 0.002 0.000 1.263 96 Y CB -1.113 37.347 38.460 0.001 0.000 0.974 96 Y HN 0.128 nan 8.280 nan 0.000 0.547 97 T N -0.074 114.102 114.554 -0.631 0.000 2.643 97 T HA 0.296 4.647 4.350 0.002 0.000 0.264 97 T C 1.013 175.526 174.700 -0.311 0.000 1.045 97 T CA 1.490 63.214 62.100 -0.628 0.000 1.155 97 T CB -0.858 67.760 68.868 -0.416 0.000 0.863 97 T HN 0.716 nan 8.240 nan 0.000 0.420 98 G N -0.605 108.036 108.800 -0.265 0.000 2.323 98 G HA2 0.473 4.435 3.960 0.002 0.000 0.291 98 G HA3 0.473 4.435 3.960 0.002 0.000 0.291 98 G C -2.115 172.650 174.900 -0.225 0.000 1.278 98 G CA -0.996 44.060 45.100 -0.074 0.000 0.860 98 G HN 0.161 nan 8.290 nan 0.000 0.504 99 F N -0.609 119.318 119.950 -0.039 0.000 2.664 99 F HA 0.742 5.270 4.527 0.002 0.000 0.317 99 F C -0.160 175.610 175.800 -0.050 0.000 1.108 99 F CA -0.942 57.041 58.000 -0.028 0.000 0.957 99 F CB 2.524 41.533 39.000 0.016 0.000 1.365 99 F HN 0.056 nan 8.300 nan 0.000 0.475 100 K N 2.856 123.348 120.400 0.154 0.000 2.592 100 K HA 0.479 4.800 4.320 0.002 0.000 0.212 100 K C -1.043 175.638 176.600 0.135 0.000 1.013 100 K CA -0.011 56.291 56.287 0.024 0.000 1.034 100 K CB 1.057 33.455 32.500 -0.170 0.000 1.292 100 K HN 0.510 nan 8.250 nan 0.000 0.521 101 I N 2.817 123.499 120.570 0.186 0.000 2.499 101 I HA 0.376 4.547 4.170 0.002 0.000 0.296 101 I C 0.143 176.312 176.117 0.087 0.000 0.992 101 I CA -0.891 60.474 61.300 0.110 0.000 1.297 101 I CB 0.998 39.026 38.000 0.047 0.000 1.410 101 I HN 0.164 nan 8.210 nan 0.000 0.507 102 L N 4.714 125.924 121.223 -0.022 0.000 2.376 102 L HA 0.620 4.961 4.340 0.002 0.000 0.275 102 L C 0.039 176.817 176.870 -0.154 0.000 0.987 102 L CA -0.398 54.354 54.840 -0.148 0.000 0.828 102 L CB 1.851 43.784 42.059 -0.209 0.000 1.249 102 L HN 0.724 nan 8.230 nan 0.000 0.409 103 G N 2.167 110.860 108.800 -0.179 0.000 2.481 103 G HA2 0.887 4.848 3.960 0.002 0.000 0.315 103 G HA3 0.887 4.848 3.960 0.002 0.000 0.315 103 G C -1.408 173.415 174.900 -0.129 0.000 1.231 103 G CA -0.416 44.599 45.100 -0.142 0.000 0.968 103 G HN 0.771 nan 8.290 nan 0.000 0.482 104 A N 0.782 123.550 122.820 -0.088 0.000 2.590 104 A HA 0.654 4.975 4.320 0.002 0.000 0.296 104 A C -1.004 176.553 177.584 -0.044 0.000 1.050 104 A CA -0.825 51.161 52.037 -0.084 0.000 0.697 104 A CB 0.718 19.654 19.000 -0.107 0.000 1.277 104 A HN 1.719 nan 8.150 nan 0.000 0.411 105 H N -0.265 118.782 119.070 -0.038 0.000 2.467 105 H HA 0.695 5.252 4.556 0.002 0.000 0.331 105 H C 0.495 175.809 175.328 -0.023 0.000 1.120 105 H CA -0.334 55.697 56.048 -0.030 0.000 1.270 105 H CB 0.633 30.380 29.762 -0.026 0.000 1.466 105 H HN 0.673 nan 8.280 nan 0.000 0.504 106 I N -1.108 119.493 120.570 0.052 0.000 3.860 106 I HA 0.139 4.310 4.170 0.002 0.000 0.319 106 I C -0.307 175.852 176.117 0.071 0.000 1.279 106 I CA -0.498 60.797 61.300 -0.007 0.000 1.220 106 I CB -0.119 37.866 38.000 -0.025 0.000 1.027 106 I HN 0.493 nan 8.210 nan 0.000 0.428 107 D N 1.619 122.145 120.400 0.210 0.000 2.329 107 D HA 0.393 5.034 4.640 0.002 0.000 0.246 107 D C -0.406 176.026 176.300 0.220 0.000 1.111 107 D CA -0.202 53.914 54.000 0.194 0.000 0.941 107 D CB 1.727 42.656 40.800 0.214 0.000 1.169 107 D HN 0.068 nan 8.370 nan 0.000 0.441 108 S N -0.178 115.622 115.700 0.166 0.000 2.541 108 S HA 0.470 4.942 4.470 0.002 0.000 0.271 108 S C -2.763 171.911 174.600 0.123 0.000 1.133 108 S CA -1.071 57.163 58.200 0.057 0.000 0.876 108 S CB 2.105 65.216 63.200 -0.148 0.000 1.105 108 S HN 0.464 nan 8.310 nan 0.000 0.470 109 P HA 0.278 nan 4.420 nan 0.000 0.265 109 P C -0.754 176.657 177.300 0.185 0.000 1.187 109 P CA 0.009 63.066 63.100 -0.071 0.000 0.766 109 P CB 0.211 31.711 31.700 -0.332 0.000 0.820 110 R N 1.387 121.925 120.500 0.064 0.000 2.789 110 R HA 0.566 4.908 4.340 0.002 0.000 0.279 110 R C -1.146 175.013 176.300 -0.235 0.000 1.010 110 R CA -0.993 55.044 56.100 -0.106 0.000 0.855 110 R CB -0.078 30.339 30.300 0.194 0.000 1.312 110 R HN 0.188 nan 8.270 nan 0.000 0.479 111 L N 0.617 121.671 121.223 -0.282 0.000 2.375 111 L HA 0.730 5.072 4.340 0.002 0.000 0.268 111 L C -0.848 176.005 176.870 -0.029 0.000 1.058 111 L CA -0.780 53.984 54.840 -0.126 0.000 0.803 111 L CB 1.336 43.337 42.059 -0.096 0.000 1.212 111 L HN 0.874 nan 8.230 nan 0.000 0.451 112 D N 0.799 121.199 120.400 0.000 0.000 2.726 112 D HA 0.246 4.887 4.640 0.002 0.000 0.203 112 D C -0.674 175.619 176.300 -0.012 0.000 1.297 112 D CA -0.619 53.369 54.000 -0.021 0.000 0.863 112 D CB 0.493 41.258 40.800 -0.060 0.000 1.669 112 D HN 0.299 nan 8.370 nan 0.000 0.561 113 L N 1.216 122.416 121.223 -0.037 0.000 2.667 113 L HA -0.088 4.253 4.340 0.002 0.000 0.296 113 L C 1.446 178.287 176.870 -0.049 0.000 1.252 113 L CA 0.404 55.209 54.840 -0.060 0.000 0.891 113 L CB -0.071 41.918 42.059 -0.116 0.000 1.141 113 L HN 0.292 nan 8.230 nan 0.000 0.501 114 K N 2.037 122.410 120.400 -0.044 0.000 2.332 114 K HA 0.051 4.372 4.320 0.002 0.000 0.246 114 K C 1.105 177.675 176.600 -0.049 0.000 1.066 114 K CA -0.660 55.604 56.287 -0.039 0.000 0.898 114 K CB 0.260 32.750 32.500 -0.017 0.000 1.192 114 K HN 0.547 nan 8.250 nan 0.000 0.509 115 Q N 0.675 120.455 119.800 -0.034 0.000 2.167 115 Q HA -0.065 4.277 4.340 0.002 0.000 0.202 115 Q C -0.054 175.954 176.000 0.013 0.000 0.970 115 Q CA 1.141 56.943 55.803 -0.002 0.000 0.855 115 Q CB 0.071 28.805 28.738 -0.007 0.000 0.911 115 Q HN 0.424 nan 8.270 nan 0.000 0.438 116 N N 0.419 119.102 118.700 -0.028 0.000 2.723 116 N HA 0.133 4.874 4.740 0.002 0.000 0.290 116 N C -2.043 173.413 175.510 -0.090 0.000 1.882 116 N CA -0.791 52.237 53.050 -0.036 0.000 0.851 116 N CB 1.240 39.729 38.487 0.002 0.000 1.234 116 N HN 0.097 nan 8.380 nan 0.000 0.491 117 P HA -0.101 nan 4.420 nan 0.000 0.217 117 P C 0.664 177.885 177.300 -0.132 0.000 1.150 117 P CA 0.391 63.370 63.100 -0.201 0.000 0.832 117 P CB 0.746 32.226 31.700 -0.368 0.000 0.787 118 L N 1.449 122.496 121.223 -0.294 0.000 2.418 118 L HA 0.225 4.566 4.340 0.002 0.000 0.274 118 L C -0.339 176.562 176.870 0.052 0.000 1.135 118 L CA -0.563 54.182 54.840 -0.159 0.000 0.870 118 L CB -0.824 41.140 42.059 -0.157 0.000 1.154 118 L HN 0.065 nan 8.230 nan 0.000 0.462 119 Y N 2.074 122.341 120.300 -0.055 0.000 2.638 119 Y HA 0.626 5.177 4.550 0.002 0.000 0.335 119 Y C -1.318 174.581 175.900 -0.002 0.000 1.155 119 Y CA -1.236 56.851 58.100 -0.020 0.000 1.046 119 Y CB 1.060 39.505 38.460 -0.026 0.000 1.303 119 Y HN 0.606 nan 8.280 nan 0.000 0.460 120 E N 2.241 122.478 120.200 0.061 0.000 2.185 120 E HA 0.210 4.561 4.350 0.002 0.000 0.261 120 E C -1.983 174.684 176.600 0.111 0.000 0.879 120 E CA -0.623 55.759 56.400 -0.030 0.000 0.756 120 E CB 1.243 30.950 29.700 0.013 0.000 1.152 120 E HN 0.770 nan 8.360 nan 0.000 0.416 121 D N 3.728 124.173 120.400 0.074 0.000 2.481 121 D HA 0.145 4.786 4.640 0.002 0.000 0.246 121 D C -1.135 175.207 176.300 0.070 0.000 1.109 121 D CA -0.207 53.881 54.000 0.146 0.000 0.845 121 D CB 1.212 42.182 40.800 0.283 0.000 1.160 121 D HN 0.532 nan 8.370 nan 0.000 0.534 122 T N 4.664 119.252 114.554 0.057 0.000 2.851 122 T HA -0.164 4.187 4.350 0.002 0.000 0.470 122 T C 0.338 175.053 174.700 0.025 0.000 0.782 122 T CA 0.811 62.934 62.100 0.038 0.000 2.467 122 T CB -0.775 68.116 68.868 0.038 0.000 1.668 122 T HN 0.764 nan 8.240 nan 0.000 0.572 123 D N -1.348 119.066 120.400 0.022 0.000 4.508 123 D HA -0.266 4.375 4.640 0.002 0.000 0.178 123 D C 1.100 177.404 176.300 0.005 0.000 0.644 123 D CA 1.820 55.829 54.000 0.015 0.000 1.244 123 D CB -1.329 39.480 40.800 0.014 0.000 0.727 123 D HN 0.859 nan 8.370 nan 0.000 0.495 124 L N 0.067 121.289 121.223 -0.001 0.000 2.517 124 L HA 0.373 4.714 4.340 0.002 0.000 0.294 124 L C 0.464 177.299 176.870 -0.058 0.000 1.264 124 L CA 0.262 55.091 54.840 -0.019 0.000 0.839 124 L CB -0.039 42.011 42.059 -0.014 0.000 1.098 124 L HN 0.415 nan 8.230 nan 0.000 0.525 125 A N 2.811 125.580 122.820 -0.086 0.000 2.304 125 A HA 0.747 5.068 4.320 0.002 0.000 0.314 125 A C -0.231 177.192 177.584 -0.269 0.000 1.187 125 A CA -0.717 51.207 52.037 -0.187 0.000 0.810 125 A CB 1.286 20.216 19.000 -0.118 0.000 1.183 125 A HN 0.757 nan 8.150 nan 0.000 0.487 126 M N 0.835 120.092 119.600 -0.572 0.000 2.278 126 M HA 0.668 5.150 4.480 0.002 0.000 0.227 126 M C -0.848 175.164 176.300 -0.480 0.000 1.138 126 M CA -0.561 54.433 55.300 -0.510 0.000 1.014 126 M CB 0.603 32.899 32.600 -0.506 0.000 1.289 126 M HN 0.506 nan 8.290 nan 0.000 0.567 127 L N 0.973 122.073 121.223 -0.205 0.000 2.541 127 L HA 0.347 4.688 4.340 0.002 0.000 0.266 127 L C -1.027 175.889 176.870 0.077 0.000 0.966 127 L CA -0.302 54.487 54.840 -0.085 0.000 0.871 127 L CB 1.436 43.413 42.059 -0.136 0.000 1.232 127 L HN 0.500 nan 8.230 nan 0.000 0.408 128 E N 1.847 122.154 120.200 0.178 0.000 2.437 128 E HA 0.364 4.715 4.350 0.002 0.000 0.263 128 E C 0.082 176.709 176.600 0.045 0.000 1.030 128 E CA 0.282 56.757 56.400 0.125 0.000 0.934 128 E CB 0.803 30.538 29.700 0.058 0.000 0.943 128 E HN 0.670 nan 8.360 nan 0.000 0.444 129 T N -1.043 113.548 114.554 0.062 0.000 2.716 129 T HA 0.443 4.794 4.350 0.002 0.000 0.286 129 T C -0.595 174.187 174.700 0.136 0.000 1.052 129 T CA -0.808 61.333 62.100 0.069 0.000 1.024 129 T CB 2.066 70.970 68.868 0.060 0.000 1.349 129 T HN 0.525 nan 8.240 nan 0.000 0.525 130 H N 1.004 120.090 119.070 0.026 0.000 3.225 130 H HA 0.190 4.748 4.556 0.003 0.000 0.338 130 H C -1.297 174.037 175.328 0.011 0.000 1.433 130 H CA -0.832 55.235 56.048 0.031 0.000 1.648 130 H CB 0.019 29.760 29.762 -0.035 0.000 2.064 130 H HN 0.817 nan 8.280 nan 0.000 0.587 131 Y N 3.239 123.519 120.300 -0.033 0.000 2.890 131 Y HA 0.217 4.768 4.550 0.002 0.000 0.341 131 Y C -1.116 174.835 175.900 0.085 0.000 1.269 131 Y CA -0.211 57.852 58.100 -0.062 0.000 1.517 131 Y CB -0.014 38.343 38.460 -0.171 0.000 1.314 131 Y HN 0.473 nan 8.280 nan 0.000 0.622 132 Y N 2.818 123.026 120.300 -0.154 0.000 2.442 132 Y HA 0.565 5.117 4.550 0.003 0.000 0.344 132 Y C 0.597 176.404 175.900 -0.155 0.000 0.976 132 Y CA -0.698 57.288 58.100 -0.191 0.000 1.040 132 Y CB 1.934 40.317 38.460 -0.128 0.000 1.228 132 Y HN 1.149 nan 8.280 nan 0.000 0.451 133 G N 2.359 110.617 108.800 -0.903 0.000 2.234 133 G HA2 0.019 3.980 3.960 0.002 0.000 0.235 133 G HA3 0.019 3.980 3.960 0.002 0.000 0.235 133 G C 0.706 175.382 174.900 -0.374 0.000 0.997 133 G CA 0.179 44.792 45.100 -0.813 0.000 0.623 133 G HN 2.182 nan 8.290 nan 0.000 0.514 134 G N -0.346 108.364 108.800 -0.150 0.000 2.643 134 G HA2 0.100 4.061 3.960 0.002 0.000 0.280 134 G HA3 0.100 4.061 3.960 0.002 0.000 0.280 134 G C 0.628 175.502 174.900 -0.043 0.000 1.120 134 G CA 0.385 45.500 45.100 0.024 0.000 1.165 134 G HN 1.915 nan 8.290 nan 0.000 0.540 135 I N -1.927 118.559 120.570 -0.141 0.000 3.291 135 I HA 0.362 4.533 4.170 0.002 0.000 0.279 135 I C 2.065 177.982 176.117 -0.334 0.000 1.294 135 I CA 0.375 61.554 61.300 -0.201 0.000 1.428 135 I CB -0.201 37.549 38.000 -0.416 0.000 1.070 135 I HN 0.254 nan 8.210 nan 0.000 0.478 136 K N 1.458 121.555 120.400 -0.504 0.000 4.460 136 K HA -0.309 4.013 4.320 0.002 0.000 0.286 136 K C 0.532 176.744 176.600 -0.646 0.000 0.773 136 K CA 2.357 58.309 56.287 -0.559 0.000 1.065 136 K CB -1.299 31.087 32.500 -0.191 0.000 1.517 136 K HN 0.576 nan 8.250 nan 0.000 0.679 137 K N 1.116 121.320 120.400 -0.326 0.000 2.228 137 K HA 0.030 4.351 4.320 0.002 0.000 0.284 137 K C -0.228 176.296 176.600 -0.125 0.000 1.088 137 K CA 0.014 56.219 56.287 -0.137 0.000 0.941 137 K CB -0.119 32.368 32.500 -0.021 0.000 1.158 137 K HN 0.223 nan 8.250 nan 0.000 0.438 138 Y N 1.231 121.518 120.300 -0.021 0.000 2.497 138 Y HA -0.043 4.508 4.550 0.001 0.000 0.345 138 Y C 0.578 176.559 175.900 0.134 0.000 1.204 138 Y CA -0.064 58.034 58.100 -0.003 0.000 1.265 138 Y CB -0.179 38.211 38.460 -0.117 0.000 1.121 138 Y HN 0.414 nan 8.280 nan 0.000 0.493 139 Q N -0.897 119.058 119.800 0.259 0.000 3.179 139 Q HA 0.020 4.361 4.340 0.002 0.000 0.328 139 Q C -0.196 175.947 176.000 0.238 0.000 1.336 139 Q CA 0.178 56.102 55.803 0.201 0.000 0.939 139 Q CB -0.661 28.148 28.738 0.118 0.000 1.658 139 Q HN 0.539 nan 8.270 nan 0.000 0.486 140 W N -0.518 120.822 121.300 0.068 0.000 2.991 140 W HA 0.194 4.855 4.660 0.001 0.000 0.391 140 W C 0.751 177.315 176.519 0.076 0.000 1.054 140 W CA -0.340 57.047 57.345 0.070 0.000 1.856 140 W CB 0.402 29.898 29.460 0.059 0.000 1.132 140 W HN 0.171 nan 8.180 nan 0.000 0.601 141 V N -2.264 117.792 119.914 0.237 0.000 4.510 141 V HA 0.022 4.143 4.120 0.002 0.000 0.153 141 V C 1.874 178.039 176.094 0.117 0.000 1.194 141 V CA 1.317 63.717 62.300 0.168 0.000 1.217 141 V CB -1.562 30.336 31.823 0.125 0.000 1.157 141 V HN 0.043 nan 8.190 nan 0.000 0.363 142 T N 2.122 116.727 114.554 0.085 0.000 2.850 142 T HA -0.251 4.100 4.350 0.002 0.000 0.232 142 T C 0.871 175.606 174.700 0.059 0.000 1.186 142 T CA 2.552 64.689 62.100 0.062 0.000 1.104 142 T CB -1.218 67.676 68.868 0.043 0.000 0.792 142 T HN 0.904 nan 8.240 nan 0.000 0.505 143 L N 1.804 123.060 121.223 0.055 0.000 2.506 143 L HA 0.307 4.648 4.340 0.002 0.000 0.281 143 L C -2.786 174.130 176.870 0.076 0.000 1.228 143 L CA -1.796 53.079 54.840 0.059 0.000 0.850 143 L CB -1.132 40.969 42.059 0.070 0.000 1.110 143 L HN -0.030 nan 8.230 nan 0.000 0.496 144 P HA 0.277 nan 4.420 nan 0.000 0.267 144 P C -0.722 176.642 177.300 0.106 0.000 1.205 144 P CA -0.030 63.124 63.100 0.091 0.000 0.765 144 P CB 0.742 32.490 31.700 0.080 0.000 0.828 145 L N 2.879 124.187 121.223 0.142 0.000 2.319 145 L HA 0.797 5.139 4.340 0.002 0.000 0.267 145 L C 0.237 177.251 176.870 0.240 0.000 1.011 145 L CA -0.761 54.175 54.840 0.159 0.000 0.818 145 L CB 1.415 43.594 42.059 0.201 0.000 1.316 145 L HN 0.337 nan 8.230 nan 0.000 0.432 146 A N 2.203 125.139 122.820 0.194 0.000 2.413 146 A HA 0.873 5.194 4.320 0.002 0.000 0.307 146 A C -0.889 176.830 177.584 0.225 0.000 1.087 146 A CA -0.487 51.705 52.037 0.259 0.000 0.750 146 A CB 0.976 20.123 19.000 0.244 0.000 1.296 146 A HN 0.566 nan 8.150 nan 0.000 0.423 147 I N 1.663 122.325 120.570 0.152 0.000 2.359 147 I HA 0.470 4.641 4.170 0.002 0.000 0.294 147 I C -0.012 176.142 176.117 0.062 0.000 0.987 147 I CA -0.307 61.022 61.300 0.047 0.000 1.225 147 I CB 1.350 39.246 38.000 -0.173 0.000 1.366 147 I HN 0.782 nan 8.210 nan 0.000 0.466 148 H N 2.618 121.661 119.070 -0.045 0.000 3.436 148 H HA 0.861 5.419 4.556 0.002 0.000 0.312 148 H C 0.391 175.690 175.328 -0.048 0.000 1.675 148 H CA 0.068 56.097 56.048 -0.032 0.000 1.361 148 H CB 1.082 30.829 29.762 -0.025 0.000 1.731 148 H HN 0.793 nan 8.280 nan 0.000 0.732 149 G N -0.950 107.918 108.800 0.113 0.000 2.548 149 G HA2 0.114 4.076 3.960 0.002 0.000 0.208 149 G HA3 0.114 4.076 3.960 0.002 0.000 0.208 149 G C -1.320 173.568 174.900 -0.020 0.000 1.308 149 G CA -0.262 44.850 45.100 0.021 0.000 0.924 149 G HN 0.977 nan 8.290 nan 0.000 0.540 150 V N -0.277 119.611 119.914 -0.043 0.000 3.048 150 V HA 0.771 4.893 4.120 0.002 0.000 0.303 150 V C -0.733 175.309 176.094 -0.086 0.000 1.214 150 V CA -0.779 61.483 62.300 -0.064 0.000 0.984 150 V CB 1.842 33.641 31.823 -0.040 0.000 1.054 150 V HN 1.067 nan 8.190 nan 0.000 0.430 151 I N 5.179 125.676 120.570 -0.122 0.000 2.474 151 I HA 0.577 4.748 4.170 0.002 0.000 0.294 151 I C -0.809 175.243 176.117 -0.109 0.000 1.005 151 I CA -1.075 60.138 61.300 -0.145 0.000 1.113 151 I CB 2.107 39.953 38.000 -0.257 0.000 1.289 151 I HN 0.322 nan 8.210 nan 0.000 0.436 152 V N 6.150 126.009 119.914 -0.091 0.000 2.357 152 V HA 0.301 4.422 4.120 0.002 0.000 0.284 152 V C 0.328 176.381 176.094 -0.069 0.000 1.018 152 V CA -0.997 61.264 62.300 -0.065 0.000 0.841 152 V CB 1.209 33.005 31.823 -0.045 0.000 0.991 152 V HN 0.604 nan 8.190 nan 0.000 0.437 153 K N 3.080 123.444 120.400 -0.059 0.000 2.286 153 K HA 0.105 4.426 4.320 0.002 0.000 0.256 153 K C 1.263 177.840 176.600 -0.039 0.000 0.999 153 K CA -0.204 56.051 56.287 -0.054 0.000 0.908 153 K CB 0.972 33.449 32.500 -0.038 0.000 0.981 153 K HN 0.533 nan 8.250 nan 0.000 0.500 154 K N 1.406 121.786 120.400 -0.035 0.000 2.147 154 K HA -0.186 4.135 4.320 0.002 0.000 0.205 154 K C 0.988 177.577 176.600 -0.018 0.000 1.049 154 K CA 2.059 58.332 56.287 -0.024 0.000 0.936 154 K CB 0.006 32.494 32.500 -0.020 0.000 0.722 154 K HN 0.597 nan 8.250 nan 0.000 0.446 155 D N -1.464 118.926 120.400 -0.017 0.000 2.348 155 D HA -0.045 4.597 4.640 0.002 0.000 0.216 155 D C 1.148 177.441 176.300 -0.012 0.000 0.970 155 D CA 1.151 55.143 54.000 -0.012 0.000 0.889 155 D CB 0.043 40.837 40.800 -0.010 0.000 0.912 155 D HN 0.403 nan 8.370 nan 0.000 0.524 156 G N -1.025 107.765 108.800 -0.016 0.000 2.184 156 G HA2 -0.221 3.740 3.960 0.002 0.000 0.206 156 G HA3 -0.221 3.740 3.960 0.002 0.000 0.206 156 G C 0.271 175.162 174.900 -0.014 0.000 0.995 156 G CA 0.074 45.166 45.100 -0.014 0.000 0.651 156 G HN 0.415 nan 8.290 nan 0.000 0.511 157 T N 1.716 116.262 114.554 -0.015 0.000 2.817 157 T HA 0.441 4.793 4.350 0.002 0.000 0.295 157 T C 0.779 175.469 174.700 -0.016 0.000 0.958 157 T CA 0.358 62.451 62.100 -0.011 0.000 1.157 157 T CB 1.012 69.875 68.868 -0.008 0.000 0.898 157 T HN 0.295 nan 8.240 nan 0.000 0.536 158 I N 4.706 125.269 120.570 -0.011 0.000 2.312 158 I HA 0.243 4.414 4.170 0.002 0.000 0.291 158 I C 0.437 176.550 176.117 -0.006 0.000 1.031 158 I CA -0.688 60.603 61.300 -0.015 0.000 1.293 158 I CB 0.803 38.797 38.000 -0.010 0.000 1.403 158 I HN 0.389 nan 8.210 nan 0.000 0.484 159 V N 4.541 124.446 119.914 -0.016 0.000 2.472 159 V HA 0.525 4.647 4.120 0.002 0.000 0.290 159 V C -0.205 175.887 176.094 -0.004 0.000 1.037 159 V CA -0.727 61.582 62.300 0.016 0.000 0.908 159 V CB 1.480 33.323 31.823 0.033 0.000 0.985 159 V HN 0.575 nan 8.190 nan 0.000 0.454 160 N N 3.366 122.092 118.700 0.043 0.000 2.438 160 N HA 0.583 5.325 4.740 0.002 0.000 0.282 160 N C -0.786 174.758 175.510 0.057 0.000 1.037 160 N CA -0.280 52.785 53.050 0.025 0.000 0.942 160 N CB 2.052 40.556 38.487 0.029 0.000 1.136 160 N HN 0.664 nan 8.380 nan 0.000 0.481 161 V N 1.078 120.978 119.914 -0.024 0.000 2.495 161 V HA 0.416 4.537 4.120 0.002 0.000 0.298 161 V C -0.203 175.847 176.094 -0.074 0.000 1.031 161 V CA -0.693 61.588 62.300 -0.031 0.000 0.871 161 V CB 1.751 33.463 31.823 -0.185 0.000 0.988 161 V HN 0.835 nan 8.190 nan 0.000 0.432 162 C N 5.989 125.248 119.300 -0.069 0.000 3.309 162 C HA 0.600 5.061 4.460 0.002 0.000 0.335 162 C C -0.795 174.120 174.990 -0.124 0.000 1.018 162 C CA -0.215 58.645 59.018 -0.262 0.000 1.326 162 C CB -0.386 27.200 27.740 -0.256 0.000 1.752 162 C HN 0.682 nan 8.230 nan 0.000 0.567 163 V N 4.246 124.129 119.914 -0.052 0.000 2.513 163 V HA 0.869 4.991 4.120 0.002 0.000 0.299 163 V C 1.111 177.303 176.094 0.162 0.000 1.035 163 V CA 0.814 63.179 62.300 0.108 0.000 0.889 163 V CB 1.452 33.433 31.823 0.263 0.000 0.988 163 V HN 1.214 nan 8.190 nan 0.000 0.440 164 G N 3.026 111.908 108.800 0.137 0.000 2.179 164 G HA2 -0.166 3.796 3.960 0.002 0.000 0.220 164 G HA3 -0.166 3.796 3.960 0.002 0.000 0.220 164 G C 0.549 175.505 174.900 0.093 0.000 0.990 164 G CA 0.229 45.409 45.100 0.133 0.000 0.646 164 G HN 0.586 nan 8.290 nan 0.000 0.517 165 E N 0.706 120.943 120.200 0.061 0.000 2.099 165 E HA 0.072 4.423 4.350 0.002 0.000 0.191 165 E C 0.686 177.311 176.600 0.042 0.000 0.962 165 E CA 0.248 56.684 56.400 0.060 0.000 0.826 165 E CB -0.056 29.671 29.700 0.045 0.000 0.788 165 E HN 0.544 nan 8.360 nan 0.000 0.461 166 D N 2.066 122.481 120.400 0.026 0.000 2.399 166 D HA -0.034 4.607 4.640 0.002 0.000 0.241 166 D C 0.496 176.809 176.300 0.021 0.000 1.133 166 D CA 0.130 54.142 54.000 0.020 0.000 0.890 166 D CB 0.781 41.588 40.800 0.012 0.000 1.201 166 D HN -0.027 nan 8.370 nan 0.000 0.432 167 D N 0.988 121.400 120.400 0.020 0.000 2.389 167 D HA -0.116 4.525 4.640 0.002 0.000 0.221 167 D C 0.717 177.021 176.300 0.008 0.000 0.974 167 D CA 0.799 54.810 54.000 0.017 0.000 0.923 167 D CB 0.265 41.076 40.800 0.018 0.000 0.892 167 D HN 0.317 nan 8.370 nan 0.000 0.518 168 N N 0.499 119.202 118.700 0.005 0.000 2.184 168 N HA -0.005 4.737 4.740 0.002 0.000 0.206 168 N C -0.167 175.340 175.510 -0.006 0.000 1.151 168 N CA -0.059 52.990 53.050 -0.002 0.000 0.878 168 N CB 1.071 39.557 38.487 -0.002 0.000 1.014 168 N HN 0.113 nan 8.380 nan 0.000 0.512 169 D N 2.169 122.570 120.400 0.001 0.000 2.304 169 D HA 0.222 4.863 4.640 0.002 0.000 0.247 169 D C -1.793 174.492 176.300 -0.025 0.000 1.089 169 D CA -0.963 53.040 54.000 0.005 0.000 0.910 169 D CB 1.465 42.284 40.800 0.031 0.000 1.199 169 D HN 0.097 nan 8.370 nan 0.000 0.426 170 P HA 0.128 nan 4.420 nan 0.000 0.274 170 P C -0.366 176.778 177.300 -0.261 0.000 1.256 170 P CA -0.405 62.588 63.100 -0.178 0.000 0.795 170 P CB 0.890 32.452 31.700 -0.230 0.000 1.038 171 V N -3.058 116.614 119.914 -0.404 0.000 3.181 171 V HA 0.755 4.876 4.120 0.002 0.000 0.314 171 V C -0.630 175.024 176.094 -0.734 0.000 1.173 171 V CA -0.799 61.298 62.300 -0.339 0.000 1.052 171 V CB 1.351 33.120 31.823 -0.091 0.000 1.123 171 V HN 0.392 nan 8.190 nan 0.000 0.454 172 F N -0.931 119.044 119.950 0.041 0.000 2.675 172 F HA 1.019 5.547 4.527 0.002 0.000 0.324 172 F C 0.594 176.425 175.800 0.052 0.000 1.106 172 F CA 0.014 58.039 58.000 0.042 0.000 0.970 172 F CB 2.163 41.189 39.000 0.044 0.000 1.385 172 F HN 1.093 nan 8.300 nan 0.000 0.489 173 G N -0.375 108.583 108.800 0.263 0.000 2.368 173 G HA2 0.492 4.454 3.960 0.002 0.000 0.293 173 G HA3 0.492 4.454 3.960 0.002 0.000 0.293 173 G C -2.561 172.432 174.900 0.154 0.000 1.467 173 G CA -0.734 44.475 45.100 0.181 0.000 0.804 173 G HN 0.497 nan 8.290 nan 0.000 0.535 174 V N 1.291 121.292 119.914 0.145 0.000 2.427 174 V HA 0.628 4.749 4.120 0.002 0.000 0.286 174 V C 0.907 177.059 176.094 0.097 0.000 1.034 174 V CA -0.168 62.206 62.300 0.124 0.000 0.893 174 V CB 1.186 33.097 31.823 0.146 0.000 0.982 174 V HN 1.156 nan 8.190 nan 0.000 0.452 175 S N 2.874 118.620 115.700 0.077 0.000 2.645 175 S HA 0.646 5.117 4.470 0.002 0.000 0.266 175 S C -0.689 173.943 174.600 0.054 0.000 1.258 175 S CA -0.556 57.680 58.200 0.060 0.000 0.990 175 S CB 1.659 64.889 63.200 0.051 0.000 0.967 175 S HN 0.820 nan 8.310 nan 0.000 0.556 176 D N -0.515 119.911 120.400 0.044 0.000 2.931 176 D HA 0.317 4.959 4.640 0.002 0.000 0.215 176 D C -0.330 175.987 176.300 0.028 0.000 1.297 176 D CA -0.613 53.409 54.000 0.035 0.000 0.892 176 D CB 0.837 41.661 40.800 0.039 0.000 1.642 176 D HN 0.661 nan 8.370 nan 0.000 0.560 177 I N 2.438 123.022 120.570 0.023 0.000 3.017 177 I HA -0.037 4.134 4.170 0.002 0.000 0.310 177 I C 1.052 177.180 176.117 0.018 0.000 1.220 177 I CA -0.097 61.218 61.300 0.023 0.000 1.450 177 I CB -0.181 37.830 38.000 0.019 0.000 1.317 177 I HN 0.342 nan 8.210 nan 0.000 0.570 178 L N 5.014 126.255 121.223 0.030 0.000 2.467 178 L HA 0.193 4.534 4.340 0.002 0.000 0.270 178 L C 1.490 178.338 176.870 -0.037 0.000 1.205 178 L CA -0.891 53.958 54.840 0.015 0.000 0.828 178 L CB 0.719 42.838 42.059 0.100 0.000 1.101 178 L HN 0.666 nan 8.230 nan 0.000 0.479 179 V N -0.980 118.846 119.914 -0.147 0.000 2.469 179 V HA -0.262 3.860 4.120 0.002 0.000 0.251 179 V C 2.255 178.256 176.094 -0.154 0.000 1.064 179 V CA 1.742 63.939 62.300 -0.173 0.000 1.066 179 V CB -1.482 30.197 31.823 -0.240 0.000 0.667 179 V HN 0.975 nan 8.190 nan 0.000 0.461 180 H N 0.362 119.437 119.070 0.009 0.000 2.422 180 H HA 0.004 4.561 4.556 0.002 0.000 0.298 180 H C 1.533 176.866 175.328 0.007 0.000 1.098 180 H CA 2.035 58.087 56.048 0.007 0.000 1.315 180 H CB 0.072 29.838 29.762 0.007 0.000 1.382 180 H HN 0.462 nan 8.280 nan 0.000 0.523 181 L N -0.491 120.796 121.223 0.107 0.000 3.069 181 L HA 0.306 4.647 4.340 0.002 0.000 0.271 181 L C 1.737 178.627 176.870 0.033 0.000 1.201 181 L CA 0.155 55.033 54.840 0.064 0.000 1.015 181 L CB 0.423 42.519 42.059 0.062 0.000 1.371 181 L HN 0.043 nan 8.230 nan 0.000 0.574 182 A N -1.305 121.526 122.820 0.017 0.000 2.278 182 A HA 0.037 4.359 4.320 0.002 0.000 0.212 182 A C 2.269 179.856 177.584 0.004 0.000 1.213 182 A CA 0.964 53.004 52.037 0.005 0.000 0.840 182 A CB -0.234 18.761 19.000 -0.009 0.000 0.866 182 A HN 0.291 nan 8.150 nan 0.000 0.489 183 S N 0.378 116.084 115.700 0.010 0.000 2.368 183 S HA -0.274 4.197 4.470 0.002 0.000 0.226 183 S C 1.816 176.421 174.600 0.007 0.000 1.044 183 S CA 2.097 60.302 58.200 0.010 0.000 1.062 183 S CB -0.286 62.924 63.200 0.016 0.000 0.931 183 S HN 0.704 nan 8.310 nan 0.000 0.440 184 E N 0.322 120.526 120.200 0.008 0.000 2.333 184 E HA -0.082 4.269 4.350 0.002 0.000 0.198 184 E C 1.114 177.714 176.600 0.001 0.000 1.007 184 E CA 0.394 56.797 56.400 0.005 0.000 0.845 184 E CB 0.019 29.722 29.700 0.005 0.000 0.766 184 E HN 0.608 nan 8.360 nan 0.000 0.507 185 Q N 1.128 120.929 119.800 0.001 0.000 2.835 185 Q HA 0.116 4.458 4.340 0.002 0.000 0.235 185 Q C 0.552 176.552 176.000 -0.000 0.000 1.313 185 Q CA -0.209 55.593 55.803 -0.002 0.000 1.053 185 Q CB 0.151 28.887 28.738 -0.002 0.000 1.443 185 Q HN 0.395 nan 8.270 nan 0.000 0.576 186 L N -0.129 121.094 121.223 0.000 0.000 2.953 186 L HA 0.532 4.874 4.340 0.002 0.000 0.258 186 L C 0.266 177.137 176.870 0.003 0.000 1.100 186 L CA -0.427 54.414 54.840 0.003 0.000 0.971 186 L CB 0.209 42.270 42.059 0.004 0.000 1.474 186 L HN 0.191 nan 8.230 nan 0.000 0.540 187 E N 3.106 123.306 120.200 -0.000 0.000 2.465 187 E HA 0.068 4.419 4.350 0.002 0.000 0.260 187 E C -0.507 176.093 176.600 -0.000 0.000 0.980 187 E CA 0.301 56.701 56.400 -0.000 0.000 0.927 187 E CB 0.264 29.962 29.700 -0.003 0.000 0.934 187 E HN 0.108 nan 8.360 nan 0.000 0.459 188 K N 3.504 123.906 120.400 0.003 0.000 5.135 188 K HA -0.278 4.044 4.320 0.002 0.000 0.556 188 K C 0.547 177.152 176.600 0.008 0.000 1.469 188 K CA 1.079 57.369 56.287 0.005 0.000 1.255 188 K CB -0.307 32.195 32.500 0.003 0.000 1.862 188 K HN 0.760 nan 8.250 nan 0.000 0.289 189 K N 2.345 122.752 120.400 0.013 0.000 2.209 189 K HA -0.130 4.191 4.320 0.002 0.000 0.204 189 K C 1.962 178.578 176.600 0.026 0.000 1.048 189 K CA 1.437 57.735 56.287 0.019 0.000 0.940 189 K CB -0.053 32.459 32.500 0.019 0.000 0.729 189 K HN 0.610 nan 8.250 nan 0.000 0.451 190 A N 0.253 123.086 122.820 0.021 0.000 1.985 190 A HA -0.161 4.160 4.320 0.002 0.000 0.223 190 A C 0.698 178.313 177.584 0.051 0.000 1.189 190 A CA 2.011 54.066 52.037 0.029 0.000 0.658 190 A CB -0.246 18.765 19.000 0.019 0.000 0.820 190 A HN 0.289 nan 8.150 nan 0.000 0.464 191 S N -3.087 112.631 115.700 0.029 0.000 2.354 191 S HA 0.372 4.843 4.470 0.002 0.000 0.306 191 S C -0.343 174.234 174.600 -0.038 0.000 0.900 191 S CA -0.342 57.862 58.200 0.006 0.000 0.921 191 S CB 0.950 64.144 63.200 -0.010 0.000 1.209 191 S HN 0.364 nan 8.310 nan 0.000 0.433 192 K N 2.075 122.450 120.400 -0.041 0.000 2.533 192 K HA 0.499 4.820 4.320 0.002 0.000 0.202 192 K C -1.046 175.513 176.600 -0.067 0.000 1.096 192 K CA 0.292 56.551 56.287 -0.047 0.000 1.056 192 K CB 1.057 33.545 32.500 -0.019 0.000 0.890 192 K HN 0.362 nan 8.250 nan 0.000 0.552 193 V N 1.852 121.698 119.914 -0.114 0.000 2.555 193 V HA 0.409 4.531 4.120 0.002 0.000 0.283 193 V C -0.348 175.498 176.094 -0.415 0.000 1.020 193 V CA -0.467 61.746 62.300 -0.146 0.000 0.883 193 V CB 1.447 33.252 31.823 -0.030 0.000 1.030 193 V HN 0.238 nan 8.190 nan 0.000 0.448 194 I N 1.617 121.901 120.570 -0.477 0.000 4.845 194 I HA 0.168 4.339 4.170 0.002 0.000 0.376 194 I C 1.414 177.234 176.117 -0.494 0.000 1.188 194 I CA 0.089 60.880 61.300 -0.848 0.000 1.390 194 I CB 0.473 38.031 38.000 -0.736 0.000 1.939 194 I HN 0.760 nan 8.210 nan 0.000 0.641 195 E N 1.690 121.730 120.200 -0.267 0.000 2.665 195 E HA -0.062 4.289 4.350 0.002 0.000 0.272 195 E C 0.458 176.988 176.600 -0.115 0.000 1.429 195 E CA 0.975 57.284 56.400 -0.152 0.000 1.219 195 E CB 0.202 29.849 29.700 -0.088 0.000 0.952 195 E HN 0.204 nan 8.360 nan 0.000 0.556 196 G N 0.166 108.930 108.800 -0.061 0.000 4.658 196 G HA2 0.105 4.066 3.960 0.002 0.000 0.279 196 G HA3 0.105 4.066 3.960 0.002 0.000 0.279 196 G C -0.609 174.299 174.900 0.013 0.000 0.997 196 G CA -0.351 44.737 45.100 -0.019 0.000 0.765 196 G HN 0.381 nan 8.290 nan 0.000 0.442 197 E N 1.439 121.651 120.200 0.020 0.000 4.170 197 E HA 0.206 4.557 4.350 0.002 0.000 0.215 197 E C -1.183 175.511 176.600 0.157 0.000 1.119 197 E CA -0.484 55.962 56.400 0.076 0.000 1.396 197 E CB 0.245 29.914 29.700 -0.051 0.000 1.182 197 E HN 0.469 nan 8.360 nan 0.000 0.438 198 D N -0.200 120.272 120.400 0.120 0.000 2.592 198 D HA 0.568 5.209 4.640 0.002 0.000 0.259 198 D C 0.228 176.587 176.300 0.098 0.000 1.144 198 D CA -1.304 52.759 54.000 0.105 0.000 1.080 198 D CB 0.911 41.756 40.800 0.075 0.000 1.225 198 D HN -0.045 nan 8.370 nan 0.000 0.619 199 L N 0.832 122.108 121.223 0.089 0.000 2.492 199 L HA -0.104 4.237 4.340 0.002 0.000 0.668 199 L C -1.419 175.486 176.870 0.057 0.000 1.022 199 L CA -0.268 54.626 54.840 0.089 0.000 1.371 199 L CB -1.719 40.390 42.059 0.084 0.000 2.041 199 L HN 0.809 nan 8.230 nan 0.000 0.953 200 N N 5.450 124.190 118.700 0.067 0.000 2.472 200 N HA 0.440 5.181 4.740 0.002 0.000 0.277 200 N C 1.130 176.721 175.510 0.135 0.000 1.081 200 N CA -0.219 52.851 53.050 0.034 0.000 0.973 200 N CB 1.076 39.570 38.487 0.011 0.000 1.105 200 N HN 0.796 nan 8.380 nan 0.000 0.470 201 I N -1.065 119.579 120.570 0.123 0.000 3.956 201 I HA 0.322 4.493 4.170 0.002 0.000 0.333 201 I C -0.115 176.110 176.117 0.180 0.000 1.302 201 I CA -0.397 61.077 61.300 0.290 0.000 1.122 201 I CB -0.230 37.908 38.000 0.231 0.000 1.013 201 I HN 0.487 nan 8.210 nan 0.000 0.405 202 L N -0.875 120.391 121.223 0.071 0.000 2.781 202 L HA 0.598 4.940 4.340 0.002 0.000 0.256 202 L C -1.673 175.204 176.870 0.011 0.000 0.930 202 L CA -0.733 54.131 54.840 0.039 0.000 0.967 202 L CB 1.322 43.410 42.059 0.048 0.000 1.551 202 L HN -0.031 nan 8.230 nan 0.000 0.445 203 I N 1.688 122.262 120.570 0.006 0.000 3.501 203 I HA 0.914 5.086 4.170 0.002 0.000 0.297 203 I C 1.662 177.782 176.117 0.006 0.000 1.199 203 I CA 1.058 62.360 61.300 0.003 0.000 0.987 203 I CB 1.715 39.715 38.000 -0.000 0.000 1.365 203 I HN 0.989 nan 8.210 nan 0.000 0.574 204 G N 0.988 109.791 108.800 0.006 0.000 3.318 204 G HA2 -0.393 3.568 3.960 0.002 0.000 0.519 204 G HA3 -0.393 3.568 3.960 0.002 0.000 0.519 204 G C 0.572 175.480 174.900 0.013 0.000 0.920 204 G CA 1.062 46.168 45.100 0.009 0.000 0.758 204 G HN 1.177 nan 8.290 nan 0.000 1.160 205 S N -0.650 115.056 115.700 0.011 0.000 3.348 205 S HA -0.225 4.247 4.470 0.002 0.000 0.366 205 S C 0.273 174.885 174.600 0.020 0.000 0.953 205 S CA 1.034 59.242 58.200 0.013 0.000 1.255 205 S CB -1.242 61.965 63.200 0.010 0.000 0.906 205 S HN 1.283 nan 8.310 nan 0.000 0.495 206 I N 1.194 121.777 120.570 0.023 0.000 2.355 206 I HA 0.626 4.797 4.170 0.002 0.000 0.288 206 I C -2.281 173.858 176.117 0.036 0.000 0.999 206 I CA -1.801 59.519 61.300 0.033 0.000 1.163 206 I CB 2.075 40.093 38.000 0.029 0.000 1.316 206 I HN 0.083 nan 8.210 nan 0.000 0.454 207 P HA 0.263 nan 4.420 nan 0.000 0.297 207 P C -1.545 175.794 177.300 0.064 0.000 1.136 207 P CA -0.361 62.781 63.100 0.070 0.000 0.704 207 P CB 1.272 33.040 31.700 0.114 0.000 1.779 208 L N 1.348 122.634 121.223 0.106 0.000 2.257 208 L HA 0.430 4.772 4.340 0.002 0.000 0.290 208 L C 0.339 177.268 176.870 0.098 0.000 1.044 208 L CA -0.052 54.829 54.840 0.068 0.000 0.810 208 L CB -0.297 41.751 42.059 -0.018 0.000 1.193 208 L HN 0.264 nan 8.230 nan 0.000 0.425 209 K N 2.571 123.004 120.400 0.056 0.000 3.185 209 K HA -0.265 4.056 4.320 0.002 0.000 0.298 209 K C 0.018 176.648 176.600 0.050 0.000 1.178 209 K CA 1.149 57.465 56.287 0.048 0.000 0.882 209 K CB -1.911 30.620 32.500 0.051 0.000 1.218 209 K HN 0.953 nan 8.250 nan 0.000 0.454 210 D N -1.704 118.731 120.400 0.059 0.000 2.701 210 D HA -0.177 4.464 4.640 0.002 0.000 0.235 210 D C 0.668 176.990 176.300 0.038 0.000 1.155 210 D CA 1.529 55.558 54.000 0.047 0.000 0.649 210 D CB -1.783 39.035 40.800 0.031 0.000 1.050 210 D HN 0.606 nan 8.370 nan 0.000 0.425 211 G N 0.197 109.025 108.800 0.048 0.000 3.574 211 G HA2 0.196 4.157 3.960 0.002 0.000 0.262 211 G HA3 0.196 4.157 3.960 0.002 0.000 0.262 211 G C 0.727 175.620 174.900 -0.013 0.000 1.231 211 G CA -0.047 45.065 45.100 0.020 0.000 1.608 211 G HN 0.172 nan 8.290 nan 0.000 0.628 212 E N 0.459 120.655 120.200 -0.006 0.000 3.454 212 E HA -0.282 4.069 4.350 0.002 0.000 0.262 212 E C 0.346 176.915 176.600 -0.051 0.000 1.466 212 E CA 1.415 57.802 56.400 -0.021 0.000 2.118 212 E CB -0.817 28.869 29.700 -0.023 0.000 2.041 212 E HN 0.741 nan 8.360 nan 0.000 0.490 213 E N 0.529 120.693 120.200 -0.061 0.000 6.890 213 E HA -0.227 4.124 4.350 0.002 0.000 0.195 213 E C 0.422 176.996 176.600 -0.044 0.000 1.108 213 E CA 0.916 57.265 56.400 -0.085 0.000 1.547 213 E CB -0.354 29.225 29.700 -0.202 0.000 0.935 213 E HN 0.452 nan 8.360 nan 0.000 0.290 214 K N 1.962 122.350 120.400 -0.020 0.000 2.054 214 K HA -0.294 4.027 4.320 0.002 0.000 0.227 214 K C 0.790 177.399 176.600 0.015 0.000 1.019 214 K CA 2.558 58.845 56.287 0.001 0.000 0.978 214 K CB -0.369 32.135 32.500 0.006 0.000 0.782 214 K HN 0.634 nan 8.250 nan 0.000 0.454 215 Q N 1.283 121.096 119.800 0.021 0.000 3.107 215 Q HA 0.031 4.372 4.340 0.002 0.000 0.268 215 Q C 0.607 176.650 176.000 0.070 0.000 1.382 215 Q CA 0.097 55.928 55.803 0.046 0.000 0.927 215 Q CB 0.068 28.841 28.738 0.060 0.000 1.755 215 Q HN 0.263 nan 8.270 nan 0.000 0.545 216 K N 0.034 120.471 120.400 0.060 0.000 2.001 216 K HA -0.119 4.203 4.320 0.002 0.000 0.208 216 K C 1.832 178.492 176.600 0.101 0.000 1.048 216 K CA 1.098 57.439 56.287 0.090 0.000 0.932 216 K CB 0.081 32.617 32.500 0.059 0.000 0.715 216 K HN 0.203 nan 8.250 nan 0.000 0.437 217 V N 2.262 122.212 119.914 0.061 0.000 2.324 217 V HA -0.308 3.814 4.120 0.002 0.000 0.250 217 V C 2.398 178.520 176.094 0.047 0.000 1.060 217 V CA 1.843 64.169 62.300 0.043 0.000 1.042 217 V CB -0.472 31.363 31.823 0.020 0.000 0.650 217 V HN 0.370 nan 8.190 nan 0.000 0.450 218 K N -0.313 120.121 120.400 0.057 0.000 1.984 218 K HA -0.273 4.049 4.320 0.002 0.000 0.209 218 K C 2.324 178.983 176.600 0.097 0.000 1.046 218 K CA 2.051 58.374 56.287 0.059 0.000 0.934 218 K CB -0.389 32.151 32.500 0.066 0.000 0.717 218 K HN 0.556 nan 8.250 nan 0.000 0.438 219 H N 0.848 119.937 119.070 0.031 0.000 2.357 219 H HA -0.204 4.353 4.556 0.002 0.000 0.296 219 H C 1.905 177.255 175.328 0.037 0.000 1.108 219 H CA 2.498 58.567 56.048 0.036 0.000 1.273 219 H CB -0.491 29.288 29.762 0.029 0.000 1.367 219 H HN 0.419 nan 8.280 nan 0.000 0.498 220 N N -0.431 118.269 118.700 0.000 0.000 2.069 220 N HA -0.145 4.596 4.740 0.002 0.000 0.191 220 N C 1.937 177.420 175.510 -0.044 0.000 1.031 220 N CA 1.495 54.515 53.050 -0.049 0.000 0.852 220 N CB -0.455 38.041 38.487 0.014 0.000 1.018 220 N HN 0.390 nan 8.380 nan 0.000 0.423 221 I N -0.044 120.528 120.570 0.002 0.000 2.286 221 I HA -0.137 4.035 4.170 0.002 0.000 0.248 221 I C 2.141 178.280 176.117 0.037 0.000 1.115 221 I CA 1.009 62.328 61.300 0.032 0.000 1.392 221 I CB -0.433 37.597 38.000 0.051 0.000 1.065 221 I HN 0.299 nan 8.210 nan 0.000 0.418 222 M N 0.508 120.121 119.600 0.022 0.000 2.117 222 M HA -0.229 4.252 4.480 0.002 0.000 0.262 222 M C 2.197 178.487 176.300 -0.016 0.000 1.065 222 M CA 1.773 57.096 55.300 0.038 0.000 1.114 222 M CB -0.728 31.898 32.600 0.043 0.000 1.361 222 M HN 0.145 nan 8.290 nan 0.000 0.408 223 K N 0.337 120.675 120.400 -0.103 0.000 2.057 223 K HA -0.148 4.174 4.320 0.002 0.000 0.207 223 K C 1.892 178.470 176.600 -0.037 0.000 1.049 223 K CA 1.843 58.065 56.287 -0.108 0.000 0.931 223 K CB -0.656 31.729 32.500 -0.192 0.000 0.714 223 K HN 0.502 nan 8.250 nan 0.000 0.440 224 I N 1.068 121.629 120.570 -0.015 0.000 2.226 224 I HA -0.273 3.899 4.170 0.002 0.000 0.245 224 I C 2.297 178.445 176.117 0.052 0.000 1.100 224 I CA 0.665 61.974 61.300 0.015 0.000 1.374 224 I CB -0.164 37.855 38.000 0.032 0.000 1.057 224 I HN 0.089 nan 8.210 nan 0.000 0.413 225 L N 0.847 122.122 121.223 0.087 0.000 2.376 225 L HA -0.143 4.198 4.340 0.002 0.000 0.219 225 L C 1.975 178.934 176.870 0.149 0.000 1.133 225 L CA 1.430 56.369 54.840 0.164 0.000 0.816 225 L CB -0.776 41.378 42.059 0.160 0.000 0.933 225 L HN 0.261 nan 8.230 nan 0.000 0.449 226 N N -0.641 118.096 118.700 0.061 0.000 2.251 226 N HA -0.139 4.602 4.740 0.002 0.000 0.181 226 N C 1.704 177.224 175.510 0.017 0.000 1.019 226 N CA 1.084 54.154 53.050 0.033 0.000 0.862 226 N CB 0.124 38.610 38.487 -0.002 0.000 0.992 226 N HN 0.324 nan 8.380 nan 0.000 0.429 227 E N 0.119 120.316 120.200 -0.005 0.000 2.038 227 E HA -0.127 4.224 4.350 0.002 0.000 0.195 227 E C 0.171 176.725 176.600 -0.076 0.000 1.000 227 E CA 1.042 57.421 56.400 -0.034 0.000 0.803 227 E CB -0.008 29.670 29.700 -0.037 0.000 0.750 227 E HN 0.384 nan 8.360 nan 0.000 0.448 228 K N 0.014 120.339 120.400 -0.125 0.000 2.168 228 K HA 0.183 4.504 4.320 0.002 0.000 0.258 228 K C -0.334 176.094 176.600 -0.287 0.000 1.010 228 K CA -0.230 55.834 56.287 -0.372 0.000 0.929 228 K CB 0.512 32.630 32.500 -0.635 0.000 0.998 228 K HN 0.034 nan 8.250 nan 0.000 0.479 229 Y N -0.277 120.003 120.300 -0.033 0.000 2.896 229 Y HA -0.437 4.114 4.550 0.002 0.000 0.466 229 Y C 0.705 176.575 175.900 -0.049 0.000 1.196 229 Y CA 1.130 59.201 58.100 -0.047 0.000 2.514 229 Y CB -0.772 37.649 38.460 -0.065 0.000 1.231 229 Y HN 0.778 nan 8.280 nan 0.000 0.632 230 D N -0.301 120.185 120.400 0.144 0.000 3.941 230 D HA 0.186 4.827 4.640 0.002 0.000 0.254 230 D C -0.848 175.450 176.300 -0.003 0.000 1.536 230 D CA 0.497 54.522 54.000 0.042 0.000 0.788 230 D CB -0.829 39.983 40.800 0.021 0.000 1.432 230 D HN 0.610 nan 8.370 nan 0.000 0.733 231 I N -1.365 119.188 120.570 -0.029 0.000 3.078 231 I HA 0.760 4.931 4.170 0.002 0.000 0.318 231 I C 0.518 176.570 176.117 -0.109 0.000 1.016 231 I CA -0.582 60.641 61.300 -0.128 0.000 1.130 231 I CB 1.557 39.381 38.000 -0.293 0.000 1.397 231 I HN 0.032 nan 8.210 nan 0.000 0.570 232 S N -0.120 115.496 115.700 -0.140 0.000 2.745 232 S HA 0.339 4.811 4.470 0.002 0.000 0.306 232 S C 0.565 175.124 174.600 -0.069 0.000 1.137 232 S CA -0.690 57.470 58.200 -0.066 0.000 0.900 232 S CB 1.638 64.820 63.200 -0.030 0.000 1.176 232 S HN 0.778 nan 8.310 nan 0.000 0.520 233 E N 0.481 120.713 120.200 0.054 0.000 2.160 233 E HA -0.148 4.204 4.350 0.002 0.000 0.195 233 E C 1.016 177.738 176.600 0.204 0.000 0.991 233 E CA 1.002 57.517 56.400 0.191 0.000 0.810 233 E CB -0.030 29.774 29.700 0.173 0.000 0.742 233 E HN 0.723 nan 8.360 nan 0.000 0.466 234 E N -0.501 119.743 120.200 0.073 0.000 4.471 234 E HA -0.123 4.228 4.350 0.002 0.000 0.438 234 E C 0.322 176.900 176.600 -0.038 0.000 1.497 234 E CA 0.452 56.884 56.400 0.054 0.000 2.657 234 E CB 0.393 30.105 29.700 0.020 0.000 1.488 234 E HN -0.051 nan 8.360 nan 0.000 0.743 235 D N -1.706 118.659 120.400 -0.058 0.000 3.177 235 D HA -0.274 4.367 4.640 0.002 0.000 0.179 235 D C 1.145 177.370 176.300 -0.125 0.000 1.613 235 D CA 1.991 55.908 54.000 -0.138 0.000 2.105 235 D CB -1.523 39.120 40.800 -0.262 0.000 1.351 235 D HN 0.419 nan 8.370 nan 0.000 0.417 236 F N 0.988 120.914 119.950 -0.041 0.000 2.202 236 F HA -0.169 4.359 4.527 0.003 0.000 0.301 236 F C 2.603 178.376 175.800 -0.045 0.000 1.082 236 F CA 1.100 59.071 58.000 -0.049 0.000 1.313 236 F CB -0.057 38.921 39.000 -0.038 0.000 1.024 236 F HN 0.003 nan 8.300 nan 0.000 0.495 237 V N -0.644 119.356 119.914 0.143 0.000 2.392 237 V HA -0.274 3.847 4.120 0.002 0.000 0.249 237 V C 1.625 177.735 176.094 0.027 0.000 1.059 237 V CA 2.037 64.377 62.300 0.067 0.000 1.051 237 V CB -0.845 31.003 31.823 0.041 0.000 0.658 237 V HN 0.435 nan 8.190 nan 0.000 0.455 238 S N -0.827 114.878 115.700 0.007 0.000 2.481 238 S HA 0.716 5.187 4.470 0.002 0.000 0.243 238 S C -0.012 174.571 174.600 -0.028 0.000 1.152 238 S CA 0.053 58.243 58.200 -0.016 0.000 1.168 238 S CB 0.389 63.573 63.200 -0.027 0.000 0.835 238 S HN 0.503 nan 8.310 nan 0.000 0.474 239 A N 0.837 123.655 122.820 -0.003 0.000 2.312 239 A HA 0.866 5.187 4.320 0.002 0.000 0.310 239 A C -0.434 177.143 177.584 -0.012 0.000 1.139 239 A CA -0.720 51.311 52.037 -0.011 0.000 0.886 239 A CB 1.006 20.036 19.000 0.050 0.000 1.350 239 A HN 0.355 nan 8.150 nan 0.000 0.479 240 E N 0.585 120.772 120.200 -0.022 0.000 2.795 240 E HA 0.450 4.801 4.350 0.002 0.000 0.226 240 E C -1.097 175.482 176.600 -0.035 0.000 1.088 240 E CA -0.618 55.759 56.400 -0.039 0.000 0.812 240 E CB -0.107 29.564 29.700 -0.048 0.000 1.328 240 E HN 0.531 nan 8.360 nan 0.000 0.410 241 L N 1.373 122.576 121.223 -0.033 0.000 2.653 241 L HA 0.257 4.598 4.340 0.002 0.000 0.288 241 L C -0.106 176.735 176.870 -0.050 0.000 1.243 241 L CA 0.709 55.526 54.840 -0.039 0.000 0.906 241 L CB 0.023 42.051 42.059 -0.052 0.000 1.154 241 L HN 0.292 nan 8.230 nan 0.000 0.498 242 E N 3.823 124.005 120.200 -0.031 0.000 2.565 242 E HA 0.381 4.733 4.350 0.002 0.000 0.343 242 E C -1.438 175.167 176.600 0.010 0.000 0.968 242 E CA -0.287 56.105 56.400 -0.013 0.000 0.773 242 E CB 1.290 31.002 29.700 0.019 0.000 1.513 242 E HN 0.552 nan 8.360 nan 0.000 0.384 243 I N 2.148 122.721 120.570 0.006 0.000 2.354 243 I HA 0.427 4.598 4.170 0.002 0.000 0.292 243 I C -0.185 175.968 176.117 0.060 0.000 0.989 243 I CA -0.827 60.497 61.300 0.040 0.000 1.188 243 I CB 1.772 39.807 38.000 0.058 0.000 1.342 243 I HN 0.113 nan 8.210 nan 0.000 0.457 244 V N 7.755 127.658 119.914 -0.017 0.000 3.049 244 V HA 0.548 4.670 4.120 0.002 0.000 0.309 244 V C -2.349 173.568 176.094 -0.295 0.000 1.148 244 V CA -1.744 60.394 62.300 -0.271 0.000 0.990 244 V CB 2.987 34.442 31.823 -0.613 0.000 1.039 244 V HN 0.544 nan 8.190 nan 0.000 0.430 245 P HA 0.180 nan 4.420 nan 0.000 0.266 245 P C -0.746 176.412 177.300 -0.237 0.000 1.195 245 P CA 0.194 63.057 63.100 -0.394 0.000 0.768 245 P CB 0.798 32.089 31.700 -0.682 0.000 0.838 246 A N 2.447 125.264 122.820 -0.004 0.000 2.286 246 A HA 0.744 5.066 4.320 0.002 0.000 0.286 246 A C 0.590 178.283 177.584 0.181 0.000 1.097 246 A CA 0.173 52.258 52.037 0.080 0.000 0.821 246 A CB -0.037 19.033 19.000 0.117 0.000 1.076 246 A HN 0.881 nan 8.150 nan 0.000 0.490 247 G N 0.596 109.494 108.800 0.162 0.000 2.640 247 G HA2 0.088 4.049 3.960 0.002 0.000 0.686 247 G HA3 0.088 4.049 3.960 0.002 0.000 0.686 247 G C -0.830 174.196 174.900 0.210 0.000 1.229 247 G CA -0.591 44.653 45.100 0.240 0.000 0.796 247 G HN 0.874 nan 8.290 nan 0.000 0.654 248 K N 0.811 121.303 120.400 0.154 0.000 2.202 248 K HA 0.685 5.006 4.320 0.002 0.000 0.264 248 K C 0.962 177.644 176.600 0.136 0.000 1.010 248 K CA 0.065 56.380 56.287 0.047 0.000 0.940 248 K CB 1.139 33.620 32.500 -0.031 0.000 0.983 248 K HN 1.201 nan 8.250 nan 0.000 0.475 249 A N 2.342 125.148 122.820 -0.023 0.000 2.448 249 A HA 0.182 4.504 4.320 0.002 0.000 0.239 249 A C -0.026 177.715 177.584 0.262 0.000 1.080 249 A CA 0.046 52.163 52.037 0.133 0.000 0.779 249 A CB 0.301 19.278 19.000 -0.037 0.000 1.026 249 A HN 0.606 nan 8.150 nan 0.000 0.499 250 R N 0.151 120.965 120.500 0.524 0.000 2.905 250 R HA 0.346 4.688 4.340 0.002 0.000 0.260 250 R C -1.483 175.095 176.300 0.463 0.000 1.086 250 R CA -0.934 55.525 56.100 0.599 0.000 0.978 250 R CB 0.847 31.318 30.300 0.285 0.000 1.215 250 R HN 0.754 nan 8.270 nan 0.000 0.480 251 D N 1.274 121.795 120.400 0.203 0.000 2.348 251 D HA 0.113 4.754 4.640 0.002 0.000 0.253 251 D C -0.825 175.546 176.300 0.119 0.000 1.161 251 D CA 0.399 54.442 54.000 0.072 0.000 0.876 251 D CB 0.511 41.277 40.800 -0.057 0.000 1.160 251 D HN 0.235 nan 8.370 nan 0.000 0.459 252 Y N 1.412 121.740 120.300 0.046 0.000 2.341 252 Y HA 0.449 5.000 4.550 0.002 0.000 0.337 252 Y C 0.472 176.369 175.900 -0.005 0.000 1.014 252 Y CA 0.208 58.318 58.100 0.017 0.000 1.111 252 Y CB 1.214 39.706 38.460 0.055 0.000 1.194 252 Y HN 0.608 nan 8.280 nan 0.000 0.462 253 G N 4.163 112.584 108.800 -0.630 0.000 2.675 253 G HA2 -0.243 3.718 3.960 0.002 0.000 0.686 253 G HA3 -0.243 3.718 3.960 0.002 0.000 0.686 253 G C -0.368 174.395 174.900 -0.229 0.000 1.215 253 G CA -0.530 44.334 45.100 -0.393 0.000 0.777 253 G HN 0.581 nan 8.290 nan 0.000 0.638 254 F N 0.853 120.707 119.950 -0.161 0.000 2.333 254 F HA 0.031 4.559 4.527 0.002 0.000 0.300 254 F C 2.366 178.105 175.800 -0.103 0.000 1.083 254 F CA 2.054 59.982 58.000 -0.120 0.000 1.395 254 F CB 0.129 39.069 39.000 -0.101 0.000 1.056 254 F HN 0.594 nan 8.300 nan 0.000 0.529 255 D N -1.514 118.935 120.400 0.081 0.000 2.402 255 D HA 0.052 4.694 4.640 0.002 0.000 0.216 255 D C 0.544 176.824 176.300 -0.033 0.000 1.128 255 D CA -0.219 53.775 54.000 -0.009 0.000 0.833 255 D CB -0.526 40.225 40.800 -0.081 0.000 0.971 255 D HN 0.098 nan 8.370 nan 0.000 0.503 256 R N 0.081 120.576 120.500 -0.008 0.000 3.610 256 R HA -0.195 4.147 4.340 0.002 0.000 0.274 256 R C 0.788 177.129 176.300 0.068 0.000 1.123 256 R CA 0.897 57.001 56.100 0.007 0.000 0.747 256 R CB -2.446 27.841 30.300 -0.022 0.000 1.149 256 R HN 0.478 nan 8.270 nan 0.000 0.471 257 S N -1.455 114.295 115.700 0.083 0.000 2.478 257 S HA 0.089 4.560 4.470 0.002 0.000 0.222 257 S C 0.892 175.700 174.600 0.346 0.000 1.008 257 S CA 0.197 58.513 58.200 0.193 0.000 0.928 257 S CB 0.319 63.521 63.200 0.004 0.000 0.781 257 S HN 0.269 nan 8.310 nan 0.000 0.518 258 M N 0.747 120.519 119.600 0.286 0.000 2.819 258 M HA 0.625 5.106 4.480 0.002 0.000 0.300 258 M C -1.432 175.041 176.300 0.289 0.000 1.237 258 M CA -0.790 54.693 55.300 0.304 0.000 0.813 258 M CB 2.401 35.194 32.600 0.322 0.000 1.755 258 M HN -0.137 nan 8.290 nan 0.000 0.484 259 V N 1.191 121.260 119.914 0.257 0.000 2.577 259 V HA 0.508 4.630 4.120 0.002 0.000 0.303 259 V C -1.010 175.224 176.094 0.232 0.000 1.042 259 V CA -0.603 61.863 62.300 0.277 0.000 0.872 259 V CB 1.786 33.776 31.823 0.279 0.000 0.998 259 V HN 0.879 nan 8.190 nan 0.000 0.423 260 M N 4.090 123.870 119.600 0.300 0.000 2.205 260 M HA 0.811 5.292 4.480 0.002 0.000 0.344 260 M C 0.005 176.561 176.300 0.426 0.000 1.085 260 M CA 0.118 55.587 55.300 0.282 0.000 1.001 260 M CB 1.328 34.105 32.600 0.296 0.000 1.626 260 M HN 0.916 nan 8.290 nan 0.000 0.442 261 G N 2.938 111.950 108.800 0.354 0.000 2.547 261 G HA2 0.264 4.225 3.960 0.002 0.000 0.291 261 G HA3 0.264 4.225 3.960 0.002 0.000 0.291 261 G C -2.631 172.224 174.900 -0.074 0.000 1.471 261 G CA -0.717 44.500 45.100 0.195 0.000 0.798 261 G HN 0.707 nan 8.290 nan 0.000 0.504 262 Y N 0.574 120.608 120.300 -0.443 0.000 2.301 262 Y HA 0.454 5.005 4.550 0.002 0.000 0.328 262 Y C 1.389 177.161 175.900 -0.213 0.000 1.242 262 Y CA 1.399 59.245 58.100 -0.423 0.000 1.323 262 Y CB 1.549 39.659 38.460 -0.582 0.000 1.266 262 Y HN 1.897 nan 8.280 nan 0.000 0.527 263 G N 3.416 111.539 108.800 -1.129 0.000 2.234 263 G HA2 -0.341 3.620 3.960 0.002 0.000 0.260 263 G HA3 -0.341 3.620 3.960 0.002 0.000 0.260 263 G C 1.104 175.801 174.900 -0.338 0.000 0.987 263 G CA 0.570 45.202 45.100 -0.781 0.000 0.625 263 G HN 0.644 nan 8.290 nan 0.000 0.532 264 Q N 0.457 120.117 119.800 -0.232 0.000 2.182 264 Q HA -0.197 4.144 4.340 0.002 0.000 0.213 264 Q C 1.090 177.034 176.000 -0.093 0.000 1.000 264 Q CA 1.541 57.278 55.803 -0.111 0.000 0.889 264 Q CB -0.424 28.279 28.738 -0.057 0.000 0.932 264 Q HN 0.734 nan 8.270 nan 0.000 0.415 265 D N 1.018 121.367 120.400 -0.086 0.000 2.455 265 D HA -0.100 4.542 4.640 0.002 0.000 0.265 265 D C 0.384 176.628 176.300 -0.093 0.000 1.284 265 D CA 0.848 54.838 54.000 -0.016 0.000 0.944 265 D CB 0.202 41.070 40.800 0.115 0.000 1.121 265 D HN 0.198 nan 8.370 nan 0.000 0.525 266 D N 2.344 122.667 120.400 -0.127 0.000 2.463 266 D HA -0.321 4.320 4.640 0.002 0.000 0.165 266 D C 1.453 177.615 176.300 -0.229 0.000 1.471 266 D CA 1.946 55.787 54.000 -0.264 0.000 1.333 266 D CB -0.736 39.621 40.800 -0.737 0.000 1.227 266 D HN 0.573 nan 8.370 nan 0.000 0.427 267 R N 0.458 120.842 120.500 -0.194 0.000 2.200 267 R HA -0.022 4.319 4.340 0.002 0.000 0.234 267 R C 2.565 178.850 176.300 -0.026 0.000 1.127 267 R CA 1.456 57.483 56.100 -0.121 0.000 0.989 267 R CB -0.335 29.887 30.300 -0.130 0.000 0.869 267 R HN 0.591 nan 8.270 nan 0.000 0.459 268 I N -0.523 120.035 120.570 -0.020 0.000 2.353 268 I HA -0.282 3.890 4.170 0.002 0.000 0.248 268 I C 1.629 177.810 176.117 0.106 0.000 1.119 268 I CA 1.030 62.361 61.300 0.052 0.000 1.417 268 I CB 0.034 38.049 38.000 0.026 0.000 1.078 268 I HN 0.322 nan 8.210 nan 0.000 0.421 269 C N 0.949 120.283 119.300 0.057 0.000 2.466 269 C HA 0.019 4.480 4.460 0.002 0.000 0.278 269 C C 3.057 178.140 174.990 0.154 0.000 1.288 269 C CA 0.815 59.910 59.018 0.129 0.000 1.722 269 C CB -1.235 26.552 27.740 0.079 0.000 2.017 269 C HN 0.661 nan 8.230 nan 0.000 0.488 270 A N -1.028 121.822 122.820 0.050 0.000 2.024 270 A HA -0.213 4.109 4.320 0.002 0.000 0.220 270 A C 1.911 179.559 177.584 0.106 0.000 1.164 270 A CA 1.653 53.708 52.037 0.030 0.000 0.643 270 A CB -0.705 18.267 19.000 -0.045 0.000 0.806 270 A HN 0.693 nan 8.150 nan 0.000 0.451 271 Y N 1.231 121.563 120.300 0.052 0.000 2.177 271 Y HA -0.133 4.419 4.550 0.002 0.000 0.291 271 Y C 2.985 179.014 175.900 0.216 0.000 1.117 271 Y CA 2.311 60.474 58.100 0.104 0.000 1.114 271 Y CB -0.707 37.787 38.460 0.056 0.000 1.017 271 Y HN 0.422 nan 8.280 nan 0.000 0.505 272 T N -1.671 113.008 114.554 0.209 0.000 2.720 272 T HA -0.244 4.107 4.350 0.002 0.000 0.268 272 T C 2.102 176.941 174.700 0.232 0.000 1.037 272 T CA 1.920 64.109 62.100 0.147 0.000 1.144 272 T CB -1.247 67.661 68.868 0.066 0.000 0.864 272 T HN 0.463 nan 8.240 nan 0.000 0.444 273 S N 1.120 117.038 115.700 0.363 0.000 2.399 273 S HA -0.087 4.384 4.470 0.002 0.000 0.231 273 S C 1.715 176.379 174.600 0.106 0.000 1.022 273 S CA 0.885 59.221 58.200 0.228 0.000 0.983 273 S CB -1.043 62.135 63.200 -0.036 0.000 0.803 273 S HN 0.501 nan 8.310 nan 0.000 0.480 274 F N 2.767 122.650 119.950 -0.111 0.000 2.039 274 F HA 0.016 4.544 4.527 0.002 0.000 0.294 274 F C 2.474 178.166 175.800 -0.180 0.000 1.130 274 F CA 1.827 59.717 58.000 -0.184 0.000 1.189 274 F CB -0.690 38.136 39.000 -0.290 0.000 0.983 274 F HN 0.156 nan 8.300 nan 0.000 0.471 275 E N 0.403 120.451 120.200 -0.254 0.000 2.070 275 E HA -0.288 4.064 4.350 0.002 0.000 0.197 275 E C 2.335 178.840 176.600 -0.159 0.000 1.004 275 E CA 1.228 57.464 56.400 -0.274 0.000 0.805 275 E CB -0.608 29.003 29.700 -0.149 0.000 0.744 275 E HN 0.516 nan 8.360 nan 0.000 0.451 276 A N 1.436 124.230 122.820 -0.043 0.000 1.859 276 A HA -0.268 4.053 4.320 0.002 0.000 0.217 276 A C 2.185 179.758 177.584 -0.019 0.000 1.198 276 A CA 2.190 54.241 52.037 0.024 0.000 0.629 276 A CB -0.590 18.500 19.000 0.150 0.000 0.830 276 A HN 0.260 nan 8.150 nan 0.000 0.446 277 M N -0.441 119.127 119.600 -0.053 0.000 2.159 277 M HA -0.061 4.420 4.480 0.002 0.000 0.263 277 M C 1.924 178.162 176.300 -0.103 0.000 1.063 277 M CA 1.795 57.059 55.300 -0.059 0.000 1.110 277 M CB -0.609 31.952 32.600 -0.066 0.000 1.374 277 M HN 0.454 nan 8.290 nan 0.000 0.411 278 L N 0.380 121.435 121.223 -0.280 0.000 1.976 278 L HA -0.168 4.173 4.340 0.002 0.000 0.209 278 L C 1.703 178.520 176.870 -0.088 0.000 1.071 278 L CA 1.987 56.658 54.840 -0.281 0.000 0.746 278 L CB -0.632 41.058 42.059 -0.615 0.000 0.890 278 L HN 0.573 nan 8.230 nan 0.000 0.432 279 E N -0.323 119.828 120.200 -0.083 0.000 2.301 279 E HA -0.051 4.301 4.350 0.002 0.000 0.195 279 E C 0.194 176.796 176.600 0.003 0.000 1.171 279 E CA -0.198 56.192 56.400 -0.018 0.000 1.142 279 E CB -0.090 29.608 29.700 -0.003 0.000 1.218 279 E HN 0.236 nan 8.360 nan 0.000 0.448 280 M N 3.280 122.883 119.600 0.007 0.000 2.080 280 M HA 0.202 4.683 4.480 0.002 0.000 0.350 280 M C -0.774 175.535 176.300 0.016 0.000 1.143 280 M CA -0.335 54.975 55.300 0.017 0.000 1.064 280 M CB 0.845 33.458 32.600 0.022 0.000 1.429 280 M HN 0.159 nan 8.290 nan 0.000 0.418 281 K N 2.884 123.290 120.400 0.010 0.000 2.221 281 K HA 0.426 4.747 4.320 0.002 0.000 0.243 281 K C -0.036 176.563 176.600 -0.002 0.000 0.968 281 K CA -0.789 55.500 56.287 0.003 0.000 0.846 281 K CB 1.274 33.777 32.500 0.005 0.000 1.141 281 K HN 0.637 nan 8.250 nan 0.000 0.434 282 N N 0.377 119.071 118.700 -0.010 0.000 2.522 282 N HA -0.191 4.550 4.740 0.002 0.000 0.281 282 N C -1.686 173.813 175.510 -0.018 0.000 1.267 282 N CA 0.743 53.785 53.050 -0.014 0.000 0.675 282 N CB -0.699 37.782 38.487 -0.009 0.000 0.890 282 N HN 0.852 nan 8.380 nan 0.000 0.542 283 A N 3.150 125.956 122.820 -0.024 0.000 2.290 283 A HA 0.410 4.731 4.320 0.002 0.000 0.310 283 A C 1.134 178.691 177.584 -0.046 0.000 1.202 283 A CA -0.560 51.457 52.037 -0.033 0.000 0.837 283 A CB 1.213 20.197 19.000 -0.028 0.000 1.139 283 A HN 0.528 nan 8.150 nan 0.000 0.509 284 K N 1.228 121.594 120.400 -0.057 0.000 2.044 284 K HA 0.061 4.382 4.320 0.002 0.000 0.204 284 K C 0.342 176.890 176.600 -0.087 0.000 1.045 284 K CA 1.206 57.454 56.287 -0.064 0.000 0.951 284 K CB 0.009 32.470 32.500 -0.064 0.000 0.738 284 K HN 0.688 nan 8.250 nan 0.000 0.443 285 K N 1.339 121.675 120.400 -0.107 0.000 2.323 285 K HA 0.172 4.493 4.320 0.002 0.000 0.259 285 K C -1.179 175.335 176.600 -0.144 0.000 0.947 285 K CA -0.234 55.965 56.287 -0.146 0.000 0.819 285 K CB 1.442 33.844 32.500 -0.162 0.000 1.109 285 K HN -0.127 nan 8.250 nan 0.000 0.429 286 T N 3.336 117.780 114.554 -0.183 0.000 2.800 286 T HA -0.034 4.317 4.350 0.002 0.000 0.283 286 T C 0.301 174.965 174.700 -0.059 0.000 0.999 286 T CA -0.072 61.951 62.100 -0.128 0.000 1.176 286 T CB -0.947 67.803 68.868 -0.197 0.000 0.973 286 T HN 0.656 nan 8.240 nan 0.000 0.519 287 C N 4.294 123.612 119.300 0.030 0.000 2.493 287 C HA 0.923 5.384 4.460 0.002 0.000 0.326 287 C C -0.144 174.886 174.990 0.066 0.000 1.200 287 C CA -1.431 57.626 59.018 0.065 0.000 1.739 287 C CB 0.032 27.779 27.740 0.013 0.000 2.300 287 C HN 0.968 nan 8.230 nan 0.000 0.500 288 I N -0.741 119.843 120.570 0.023 0.000 2.769 288 I HA 0.688 4.860 4.170 0.002 0.000 0.298 288 I C -0.635 175.428 176.117 -0.091 0.000 1.128 288 I CA -0.384 60.829 61.300 -0.146 0.000 1.031 288 I CB 2.270 39.965 38.000 -0.507 0.000 1.235 288 I HN 0.620 nan 8.210 nan 0.000 0.423 289 T N 6.044 120.541 114.554 -0.095 0.000 2.779 289 T HA 0.655 5.006 4.350 0.002 0.000 0.280 289 T C -0.229 174.453 174.700 -0.031 0.000 0.987 289 T CA -0.283 61.789 62.100 -0.047 0.000 0.966 289 T CB 1.087 69.951 68.868 -0.007 0.000 0.933 289 T HN 0.387 nan 8.240 nan 0.000 0.442 290 I N 3.848 124.398 120.570 -0.033 0.000 2.493 290 I HA 0.534 4.705 4.170 0.002 0.000 0.298 290 I C -0.680 175.427 176.117 -0.017 0.000 0.998 290 I CA -0.975 60.321 61.300 -0.006 0.000 1.137 290 I CB 1.728 39.705 38.000 -0.038 0.000 1.310 290 I HN 0.329 nan 8.210 nan 0.000 0.445 291 L N 7.022 128.249 121.223 0.007 0.000 2.529 291 L HA 0.484 4.826 4.340 0.002 0.000 0.260 291 L C -0.332 176.547 176.870 0.015 0.000 0.997 291 L CA -0.606 54.231 54.840 -0.004 0.000 0.885 291 L CB 1.470 43.517 42.059 -0.019 0.000 1.185 291 L HN 0.447 nan 8.230 nan 0.000 0.442 292 V N -1.508 118.420 119.914 0.024 0.000 3.229 292 V HA 0.758 4.879 4.120 0.002 0.000 0.310 292 V C -0.694 175.439 176.094 0.064 0.000 1.206 292 V CA -0.476 61.847 62.300 0.037 0.000 1.051 292 V CB 2.185 34.022 31.823 0.023 0.000 1.183 292 V HN 0.696 nan 8.190 nan 0.000 0.466 293 D N -1.651 118.781 120.400 0.054 0.000 2.846 293 D HA 0.339 4.981 4.640 0.002 0.000 0.273 293 D C -0.174 176.153 176.300 0.045 0.000 1.145 293 D CA -0.437 53.607 54.000 0.073 0.000 1.091 293 D CB 1.214 42.048 40.800 0.058 0.000 1.364 293 D HN 0.489 nan 8.370 nan 0.000 0.613 294 K N -0.673 119.773 120.400 0.078 0.000 3.426 294 K HA -0.202 4.119 4.320 0.002 0.000 0.315 294 K C 1.119 177.698 176.600 -0.035 0.000 1.293 294 K CA 1.275 57.609 56.287 0.078 0.000 0.955 294 K CB -1.430 31.097 32.500 0.044 0.000 1.238 294 K HN 0.702 nan 8.250 nan 0.000 0.441 295 E N 1.661 121.783 120.200 -0.129 0.000 2.051 295 E HA -0.167 4.185 4.350 0.002 0.000 0.192 295 E C 1.091 177.509 176.600 -0.304 0.000 0.991 295 E CA 1.215 57.459 56.400 -0.261 0.000 0.799 295 E CB 0.193 29.595 29.700 -0.498 0.000 0.748 295 E HN 0.339 nan 8.360 nan 0.000 0.449 296 E N 0.307 120.272 120.200 -0.390 0.000 2.401 296 E HA -0.085 4.266 4.350 0.002 0.000 0.199 296 E C 1.620 177.986 176.600 -0.390 0.000 1.023 296 E CA 0.313 56.485 56.400 -0.380 0.000 0.859 296 E CB 0.210 29.635 29.700 -0.459 0.000 0.780 296 E HN 0.116 nan 8.360 nan 0.000 0.523 297 V N -1.052 118.676 119.914 -0.310 0.000 3.528 297 V HA 0.255 4.376 4.120 0.002 0.000 0.294 297 V C 1.103 177.129 176.094 -0.113 0.000 1.404 297 V CA 0.986 63.139 62.300 -0.245 0.000 1.065 297 V CB 0.727 32.484 31.823 -0.110 0.000 0.904 297 V HN 0.374 nan 8.190 nan 0.000 0.435 298 G N -0.683 108.058 108.800 -0.097 0.000 2.551 298 G HA2 -0.173 3.788 3.960 0.002 0.000 0.186 298 G HA3 -0.173 3.788 3.960 0.002 0.000 0.186 298 G C 0.438 175.314 174.900 -0.040 0.000 1.002 298 G CA 0.207 45.276 45.100 -0.052 0.000 0.723 298 G HN 0.898 nan 8.290 nan 0.000 0.481 299 S N -0.624 115.044 115.700 -0.053 0.000 3.672 299 S HA -0.221 4.250 4.470 0.002 0.000 0.319 299 S C 0.812 175.390 174.600 -0.036 0.000 1.151 299 S CA 1.156 59.324 58.200 -0.055 0.000 0.911 299 S CB -2.365 60.784 63.200 -0.085 0.000 0.939 299 S HN 2.075 nan 8.310 nan 0.000 0.524 300 I N 0.116 120.674 120.570 -0.019 0.000 3.494 300 I HA 0.629 4.800 4.170 0.002 0.000 0.266 300 I C 1.505 177.616 176.117 -0.010 0.000 1.264 300 I CA 0.158 61.450 61.300 -0.012 0.000 1.230 300 I CB -0.535 37.461 38.000 -0.007 0.000 1.420 300 I HN 0.197 nan 8.210 nan 0.000 0.675 301 G N -0.225 108.571 108.800 -0.006 0.000 2.590 301 G HA2 0.409 4.370 3.960 0.002 0.000 0.276 301 G HA3 0.409 4.370 3.960 0.002 0.000 0.276 301 G C 0.725 175.629 174.900 0.007 0.000 1.337 301 G CA 0.766 45.867 45.100 0.002 0.000 1.030 301 G HN 1.915 nan 8.290 nan 0.000 0.534 302 A N -2.549 120.281 122.820 0.016 0.000 1.475 302 A HA -0.227 4.094 4.320 0.002 0.000 0.222 302 A C 1.506 179.106 177.584 0.026 0.000 0.487 302 A CA 2.747 54.795 52.037 0.019 0.000 1.107 302 A CB -2.001 17.003 19.000 0.007 0.000 1.460 302 A HN 2.186 nan 8.150 nan 0.000 0.719 303 T N -3.745 110.821 114.554 0.021 0.000 3.604 303 T HA 0.608 4.959 4.350 0.002 0.000 0.305 303 T C 0.837 175.550 174.700 0.022 0.000 0.978 303 T CA 0.882 62.998 62.100 0.026 0.000 0.999 303 T CB 0.284 69.163 68.868 0.018 0.000 1.204 303 T HN 1.995 nan 8.240 nan 0.000 0.476 304 G N 1.182 109.990 108.800 0.013 0.000 2.917 304 G HA2 0.261 4.223 3.960 0.002 0.000 0.202 304 G HA3 0.261 4.223 3.960 0.002 0.000 0.202 304 G C 0.725 175.606 174.900 -0.031 0.000 1.302 304 G CA 0.061 45.155 45.100 -0.009 0.000 0.685 304 G HN 0.359 nan 8.290 nan 0.000 0.914 305 M N 2.039 121.619 119.600 -0.034 0.000 2.371 305 M HA 0.275 4.757 4.480 0.002 0.000 0.246 305 M C 0.832 177.125 176.300 -0.011 0.000 1.103 305 M CA -0.036 55.231 55.300 -0.055 0.000 1.010 305 M CB 0.153 32.712 32.600 -0.068 0.000 1.457 305 M HN 0.331 nan 8.290 nan 0.000 0.486 306 Q N 0.068 119.883 119.800 0.024 0.000 2.839 306 Q HA 0.021 4.363 4.340 0.002 0.000 0.229 306 Q C 0.579 176.652 176.000 0.121 0.000 1.140 306 Q CA 0.614 56.454 55.803 0.063 0.000 1.077 306 Q CB -0.381 28.400 28.738 0.072 0.000 1.335 306 Q HN 0.116 nan 8.270 nan 0.000 0.610 307 S N -0.933 114.863 115.700 0.160 0.000 2.556 307 S HA 0.016 4.487 4.470 0.002 0.000 0.216 307 S C 1.139 175.914 174.600 0.292 0.000 0.970 307 S CA -0.172 58.192 58.200 0.275 0.000 0.912 307 S CB 0.034 63.405 63.200 0.284 0.000 0.790 307 S HN 0.525 nan 8.310 nan 0.000 0.504 308 K N 1.620 122.148 120.400 0.214 0.000 2.189 308 K HA -0.200 4.122 4.320 0.002 0.000 0.207 308 K C 1.518 178.263 176.600 0.242 0.000 1.046 308 K CA 1.528 57.929 56.287 0.189 0.000 0.928 308 K CB -0.387 32.208 32.500 0.158 0.000 0.720 308 K HN 0.500 nan 8.250 nan 0.000 0.458 309 F N -0.062 119.974 119.950 0.143 0.000 2.179 309 F HA -0.048 4.481 4.527 0.003 0.000 0.292 309 F C 2.052 177.948 175.800 0.160 0.000 1.089 309 F CA 0.635 58.718 58.000 0.137 0.000 1.295 309 F CB -0.603 38.458 39.000 0.101 0.000 1.041 309 F HN -0.019 nan 8.300 nan 0.000 0.487 310 F N 2.550 122.649 119.950 0.249 0.000 2.000 310 F HA -0.202 4.326 4.527 0.002 0.000 0.296 310 F C 1.816 177.578 175.800 -0.063 0.000 1.159 310 F CA 1.982 60.031 58.000 0.082 0.000 1.183 310 F CB -1.221 37.928 39.000 0.248 0.000 0.959 310 F HN 0.232 nan 8.300 nan 0.000 0.490 311 E N 0.239 120.451 120.200 0.021 0.000 2.860 311 E HA 0.030 4.381 4.350 0.002 0.000 0.318 311 E C 0.447 176.989 176.600 -0.096 0.000 1.481 311 E CA 0.299 56.627 56.400 -0.121 0.000 1.613 311 E CB -0.757 28.959 29.700 0.026 0.000 1.279 311 E HN 0.497 nan 8.360 nan 0.000 0.489 312 N N 0.464 119.059 118.700 -0.176 0.000 2.142 312 N HA -0.072 4.670 4.740 0.002 0.000 0.303 312 N C 0.839 176.220 175.510 -0.215 0.000 0.961 312 N CA 0.644 53.611 53.050 -0.138 0.000 0.683 312 N CB 0.034 38.508 38.487 -0.021 0.000 2.023 312 N HN 0.175 nan 8.380 nan 0.000 0.826 313 T N 0.891 115.266 114.554 -0.299 0.000 2.915 313 T HA 0.028 4.379 4.350 0.002 0.000 0.269 313 T C 1.875 176.446 174.700 -0.215 0.000 1.071 313 T CA 1.296 63.247 62.100 -0.249 0.000 1.132 313 T CB 0.207 68.735 68.868 -0.567 0.000 0.878 313 T HN 0.024 nan 8.240 nan 0.000 0.479 314 V N 1.630 121.375 119.914 -0.281 0.000 2.273 314 V HA -0.011 4.110 4.120 0.002 0.000 0.242 314 V C 2.904 178.889 176.094 -0.183 0.000 1.035 314 V CA 1.403 63.564 62.300 -0.232 0.000 1.013 314 V CB -1.234 30.403 31.823 -0.310 0.000 0.652 314 V HN 0.466 nan 8.190 nan 0.000 0.452 315 A N -0.563 122.146 122.820 -0.187 0.000 2.139 315 A HA -0.313 4.009 4.320 0.002 0.000 0.221 315 A C 2.086 179.560 177.584 -0.183 0.000 1.159 315 A CA 2.133 54.076 52.037 -0.156 0.000 0.662 315 A CB -0.508 18.410 19.000 -0.136 0.000 0.796 315 A HN 0.641 nan 8.150 nan 0.000 0.463 316 D N -0.862 119.395 120.400 -0.238 0.000 2.323 316 D HA 0.048 4.689 4.640 0.002 0.000 0.218 316 D C 1.785 177.981 176.300 -0.174 0.000 0.973 316 D CA 0.336 54.157 54.000 -0.297 0.000 0.890 316 D CB 0.060 40.502 40.800 -0.596 0.000 1.011 316 D HN 0.442 nan 8.370 nan 0.000 0.499 317 I N 1.270 121.773 120.570 -0.112 0.000 2.454 317 I HA -0.214 3.958 4.170 0.002 0.000 0.254 317 I C 2.575 178.656 176.117 -0.060 0.000 1.156 317 I CA 0.424 61.699 61.300 -0.043 0.000 1.433 317 I CB -0.119 37.874 38.000 -0.010 0.000 1.082 317 I HN 0.118 nan 8.210 nan 0.000 0.432 318 M N 0.016 119.565 119.600 -0.085 0.000 2.149 318 M HA -0.146 4.336 4.480 0.002 0.000 0.261 318 M C 1.228 177.487 176.300 -0.068 0.000 1.064 318 M CA 1.486 56.741 55.300 -0.075 0.000 1.102 318 M CB 0.125 32.675 32.600 -0.083 0.000 1.369 318 M HN 0.079 nan 8.290 nan 0.000 0.408 326 E N -0.060 120.120 120.200 -0.034 0.000 2.872 326 E HA 0.196 4.548 4.350 0.002 0.000 0.221 326 E C 0.270 176.849 176.600 -0.035 0.000 1.119 326 E CA -0.480 55.898 56.400 -0.038 0.000 1.048 326 E CB 0.485 30.164 29.700 -0.036 0.000 2.574 326 E HN -0.073 nan 8.360 nan 0.000 0.568 327 L N 3.211 124.417 121.223 -0.028 0.000 2.685 327 L HA -0.183 4.158 4.340 0.002 0.000 0.305 327 L C 1.579 178.441 176.870 -0.013 0.000 1.258 327 L CA 0.780 55.608 54.840 -0.020 0.000 0.876 327 L CB -0.004 42.045 42.059 -0.016 0.000 1.124 327 L HN 0.489 nan 8.230 nan 0.000 0.507 328 K N 3.126 123.524 120.400 -0.004 0.000 2.037 328 K HA -0.323 3.999 4.320 0.002 0.000 0.229 328 K C 1.668 178.287 176.600 0.032 0.000 1.040 328 K CA 2.786 59.081 56.287 0.014 0.000 0.981 328 K CB -0.604 31.922 32.500 0.043 0.000 0.749 328 K HN 0.749 nan 8.250 nan 0.000 0.451 329 L N -4.090 117.155 121.223 0.036 0.000 4.252 329 L HA -0.436 3.905 4.340 0.002 0.000 0.370 329 L C 0.889 177.811 176.870 0.087 0.000 0.743 329 L CA 3.281 58.153 54.840 0.054 0.000 2.767 329 L CB -1.042 41.054 42.059 0.062 0.000 0.809 329 L HN 0.354 nan 8.230 nan 0.000 0.696 330 R N -1.486 119.075 120.500 0.102 0.000 1.384 330 R HA -0.321 4.020 4.340 0.002 0.000 0.053 330 R C 1.628 178.033 176.300 0.175 0.000 0.951 330 R CA 2.432 58.615 56.100 0.138 0.000 1.970 330 R CB -2.160 28.211 30.300 0.119 0.000 0.294 330 R HN 0.641 nan 8.270 nan 0.000 0.723 331 K N 1.033 121.538 120.400 0.175 0.000 2.184 331 K HA -0.166 4.155 4.320 0.002 0.000 0.210 331 K C 2.046 178.804 176.600 0.262 0.000 1.048 331 K CA 2.414 58.844 56.287 0.237 0.000 0.931 331 K CB -0.713 31.934 32.500 0.246 0.000 0.718 331 K HN 0.573 nan 8.250 nan 0.000 0.465 332 A N 0.527 123.496 122.820 0.248 0.000 1.881 332 A HA -0.260 4.061 4.320 0.002 0.000 0.219 332 A C 2.180 179.976 177.584 0.352 0.000 1.215 332 A CA 2.232 54.461 52.037 0.319 0.000 0.648 332 A CB -0.834 18.361 19.000 0.325 0.000 0.832 332 A HN 0.270 nan 8.150 nan 0.000 0.455 333 L N -3.134 118.197 121.223 0.180 0.000 2.095 333 L HA -0.087 4.255 4.340 0.002 0.000 0.204 333 L C 2.565 179.539 176.870 0.174 0.000 1.080 333 L CA 1.381 56.261 54.840 0.067 0.000 0.759 333 L CB -0.711 41.237 42.059 -0.185 0.000 0.914 333 L HN 0.531 nan 8.230 nan 0.000 0.439 334 Y N 1.453 121.823 120.300 0.116 0.000 2.241 334 Y HA -0.241 4.310 4.550 0.002 0.000 0.286 334 Y C 1.909 177.860 175.900 0.085 0.000 1.166 334 Y CA 1.503 59.673 58.100 0.117 0.000 1.203 334 Y CB -0.170 38.359 38.460 0.114 0.000 0.977 334 Y HN 0.226 nan 8.280 nan 0.000 0.529 335 N N 0.275 119.053 118.700 0.130 0.000 2.295 335 N HA 0.074 4.815 4.740 0.002 0.000 0.221 335 N C -0.394 175.126 175.510 0.016 0.000 1.129 335 N CA 0.275 53.336 53.050 0.019 0.000 0.836 335 N CB 0.285 38.811 38.487 0.064 0.000 1.040 335 N HN 0.097 nan 8.380 nan 0.000 0.494 336 S N 0.373 116.101 115.700 0.048 0.000 2.713 336 S HA 0.379 4.850 4.470 0.002 0.000 0.283 336 S C 0.115 174.714 174.600 -0.001 0.000 1.161 336 S CA -0.599 57.659 58.200 0.095 0.000 0.999 336 S CB 1.805 65.128 63.200 0.204 0.000 1.039 336 S HN 0.128 nan 8.310 nan 0.000 0.548 337 E N 0.879 121.112 120.200 0.056 0.000 2.224 337 E HA 0.447 4.798 4.350 0.002 0.000 0.265 337 E C -0.943 175.805 176.600 0.246 0.000 0.878 337 E CA -0.244 56.204 56.400 0.080 0.000 0.759 337 E CB 2.116 31.965 29.700 0.247 0.000 1.164 337 E HN 0.453 nan 8.360 nan 0.000 0.414 338 M N 3.045 122.737 119.600 0.153 0.000 2.724 338 M HA 0.471 4.952 4.480 0.002 0.000 0.310 338 M C -1.516 174.841 176.300 0.094 0.000 1.217 338 M CA -0.909 54.475 55.300 0.140 0.000 0.894 338 M CB 1.273 33.871 32.600 -0.004 0.000 1.719 338 M HN 0.460 nan 8.290 nan 0.000 0.479 339 L N 2.198 123.383 121.223 -0.063 0.000 2.625 339 L HA 0.326 4.668 4.340 0.002 0.000 0.255 339 L C -0.580 176.149 176.870 -0.234 0.000 1.493 339 L CA 0.190 54.885 54.840 -0.242 0.000 0.796 339 L CB 0.869 42.599 42.059 -0.548 0.000 1.064 339 L HN 0.744 nan 8.230 nan 0.000 0.516 340 S N 0.749 116.359 115.700 -0.150 0.000 2.507 340 S HA 0.262 4.734 4.470 0.002 0.000 0.299 340 S C 0.502 175.021 174.600 -0.134 0.000 1.214 340 S CA 0.055 58.173 58.200 -0.138 0.000 1.137 340 S CB -0.177 62.961 63.200 -0.105 0.000 1.009 340 S HN 0.592 nan 8.310 nan 0.000 0.512 341 S N 3.748 119.366 115.700 -0.137 0.000 2.593 341 S HA 0.765 5.236 4.470 0.002 0.000 0.297 341 S C -0.979 173.594 174.600 -0.044 0.000 1.112 341 S CA -0.814 57.335 58.200 -0.085 0.000 1.043 341 S CB 1.820 65.020 63.200 -0.001 0.000 1.054 341 S HN 0.704 nan 8.310 nan 0.000 0.516 342 D N 0.204 120.586 120.400 -0.030 0.000 2.745 342 D HA 0.269 4.910 4.640 0.002 0.000 0.221 342 D C -0.298 175.994 176.300 -0.013 0.000 1.237 342 D CA -0.530 53.467 54.000 -0.005 0.000 0.781 342 D CB 1.873 42.711 40.800 0.062 0.000 1.575 342 D HN 0.711 nan 8.370 nan 0.000 0.482 343 V N 0.878 120.786 119.914 -0.009 0.000 3.061 343 V HA 0.544 4.666 4.120 0.002 0.000 0.306 343 V C 0.293 176.371 176.094 -0.026 0.000 1.118 343 V CA 0.009 62.298 62.300 -0.019 0.000 1.231 343 V CB 0.552 32.366 31.823 -0.015 0.000 0.956 343 V HN 0.463 nan 8.190 nan 0.000 0.499 344 S N 1.627 117.304 115.700 -0.037 0.000 2.677 344 S HA 0.838 5.309 4.470 0.002 0.000 0.304 344 S C 0.010 174.578 174.600 -0.055 0.000 1.108 344 S CA -0.205 57.967 58.200 -0.047 0.000 0.944 344 S CB 1.733 64.907 63.200 -0.044 0.000 1.127 344 S HN 1.491 nan 8.310 nan 0.000 0.511 345 A N 1.103 123.884 122.820 -0.065 0.000 2.347 345 A HA 0.670 4.992 4.320 0.002 0.000 0.287 345 A C 0.303 177.845 177.584 -0.070 0.000 1.199 345 A CA -0.484 51.508 52.037 -0.075 0.000 0.851 345 A CB -0.447 18.500 19.000 -0.088 0.000 1.118 345 A HN 0.967 nan 8.150 nan 0.000 0.525 346 A N 2.452 125.233 122.820 -0.066 0.000 2.340 346 A HA 0.539 4.860 4.320 0.002 0.000 0.268 346 A C -0.077 177.450 177.584 -0.094 0.000 1.100 346 A CA -0.478 51.520 52.037 -0.066 0.000 0.803 346 A CB -0.016 18.971 19.000 -0.021 0.000 1.043 346 A HN 1.083 nan 8.150 nan 0.000 0.488 347 F N 2.302 122.049 119.950 -0.339 0.000 2.590 347 F HA 0.109 4.637 4.527 0.003 0.000 0.389 347 F C 0.340 176.054 175.800 -0.144 0.000 1.049 347 F CA 0.493 58.288 58.000 -0.341 0.000 1.199 347 F CB 0.360 38.900 39.000 -0.767 0.000 1.058 347 F HN 0.572 nan 8.300 nan 0.000 0.556 348 D N 9.088 129.121 120.400 -0.612 0.000 2.280 348 D HA 0.212 4.854 4.640 0.002 0.000 0.236 348 D C -1.746 174.282 176.300 -0.454 0.000 1.082 348 D CA -2.214 51.590 54.000 -0.326 0.000 0.834 348 D CB 1.865 42.585 40.800 -0.134 0.000 1.100 348 D HN 0.300 nan 8.370 nan 0.000 0.486 349 P HA -0.070 nan 4.420 nan 0.000 0.236 349 P C 0.564 177.807 177.300 -0.095 0.000 1.172 349 P CA 0.453 63.554 63.100 0.002 0.000 0.759 349 P CB 0.634 32.415 31.700 0.135 0.000 0.843 350 N N -0.919 117.684 118.700 -0.162 0.000 2.409 350 N HA -0.020 4.721 4.740 0.002 0.000 0.174 350 N C -0.150 174.950 175.510 -0.684 0.000 1.037 350 N CA 0.758 53.590 53.050 -0.364 0.000 0.898 350 N CB 0.096 38.389 38.487 -0.323 0.000 1.010 350 N HN 0.283 nan 8.380 nan 0.000 0.445 351 Y N 0.309 120.501 120.300 -0.181 0.000 2.628 351 Y HA 0.329 4.879 4.550 0.001 0.000 0.354 351 Y C -1.782 173.951 175.900 -0.278 0.000 1.061 351 Y CA -1.607 56.392 58.100 -0.169 0.000 1.251 351 Y CB 1.711 40.086 38.460 -0.142 0.000 1.098 351 Y HN -0.017 nan 8.280 nan 0.000 0.626 352 P HA -0.052 nan 4.420 nan 0.000 0.220 352 P C 0.420 177.776 177.300 0.094 0.000 1.154 352 P CA 1.038 64.093 63.100 -0.076 0.000 0.830 352 P CB 0.608 32.426 31.700 0.196 0.000 0.803 353 N N 0.260 119.007 118.700 0.079 0.000 2.635 353 N HA -0.062 4.680 4.740 0.002 0.000 0.191 353 N C 1.580 177.133 175.510 0.072 0.000 1.155 353 N CA 0.370 53.471 53.050 0.086 0.000 0.927 353 N CB -0.409 38.119 38.487 0.068 0.000 0.976 353 N HN 0.102 nan 8.380 nan 0.000 0.448 354 V N -0.207 119.738 119.914 0.051 0.000 3.354 354 V HA 0.193 4.314 4.120 0.002 0.000 0.258 354 V C 0.624 176.743 176.094 0.041 0.000 1.159 354 V CA 0.604 62.921 62.300 0.029 0.000 1.125 354 V CB 0.101 31.918 31.823 -0.009 0.000 0.774 354 V HN 0.110 nan 8.190 nan 0.000 0.464 355 M N -0.684 118.969 119.600 0.088 0.000 2.662 355 M HA 0.399 4.880 4.480 0.002 0.000 0.310 355 M C 0.537 176.950 176.300 0.188 0.000 1.204 355 M CA -0.333 55.051 55.300 0.139 0.000 0.891 355 M CB 1.907 34.617 32.600 0.184 0.000 1.732 355 M HN -0.189 nan 8.290 nan 0.000 0.467 356 E N 1.058 121.348 120.200 0.149 0.000 2.485 356 E HA -0.069 4.282 4.350 0.002 0.000 0.194 356 E C 0.328 177.006 176.600 0.129 0.000 1.098 356 E CA 0.407 56.883 56.400 0.128 0.000 0.878 356 E CB 0.210 29.970 29.700 0.100 0.000 0.939 356 E HN 0.643 nan 8.360 nan 0.000 0.503 357 K N -0.047 120.452 120.400 0.166 0.000 10.479 357 K HA -0.282 4.040 4.320 0.002 0.000 0.489 357 K C 0.053 176.726 176.600 0.122 0.000 0.452 357 K CA 2.153 58.471 56.287 0.052 0.000 1.755 357 K CB -0.949 31.563 32.500 0.021 0.000 0.798 357 K HN 0.127 nan 8.250 nan 0.000 1.199 358 R N 1.203 121.758 120.500 0.092 0.000 2.694 358 R HA 0.192 4.533 4.340 0.002 0.000 0.268 358 R C 0.140 176.507 176.300 0.112 0.000 1.061 358 R CA 0.689 56.851 56.100 0.103 0.000 1.133 358 R CB 0.054 30.399 30.300 0.076 0.000 1.020 358 R HN 0.605 nan 8.270 nan 0.000 0.475 359 N N -0.185 118.576 118.700 0.103 0.000 2.776 359 N HA -0.159 4.583 4.740 0.002 0.000 0.250 359 N C -1.325 174.222 175.510 0.061 0.000 1.112 359 N CA 1.126 54.218 53.050 0.070 0.000 0.733 359 N CB -0.771 37.763 38.487 0.079 0.000 1.097 359 N HN 0.445 nan 8.380 nan 0.000 0.558 360 S N -0.430 115.325 115.700 0.093 0.000 2.536 360 S HA 0.705 5.176 4.470 0.002 0.000 0.287 360 S C 0.050 174.661 174.600 0.018 0.000 1.101 360 S CA -0.480 57.744 58.200 0.040 0.000 0.950 360 S CB 2.519 65.742 63.200 0.038 0.000 1.056 360 S HN 0.430 nan 8.310 nan 0.000 0.481 361 A N 2.035 124.827 122.820 -0.047 0.000 2.440 361 A HA 0.623 4.945 4.320 0.002 0.000 0.251 361 A C -1.270 176.246 177.584 -0.113 0.000 1.089 361 A CA 0.117 52.145 52.037 -0.016 0.000 0.779 361 A CB -0.144 18.844 19.000 -0.020 0.000 1.022 361 A HN 0.696 nan 8.150 nan 0.000 0.492 362 Y N 0.674 120.985 120.300 0.018 0.000 2.429 362 Y HA 0.396 4.947 4.550 0.002 0.000 0.342 362 Y C 0.266 176.209 175.900 0.072 0.000 1.004 362 Y CA -0.654 57.485 58.100 0.065 0.000 1.075 362 Y CB 1.790 40.267 38.460 0.029 0.000 1.214 362 Y HN 0.593 nan 8.280 nan 0.000 0.455 363 L N 3.201 124.562 121.223 0.230 0.000 2.742 363 L HA 0.179 4.520 4.340 0.002 0.000 0.275 363 L C 0.947 177.958 176.870 0.235 0.000 1.141 363 L CA 1.343 56.302 54.840 0.198 0.000 0.987 363 L CB -0.509 41.666 42.059 0.194 0.000 1.319 363 L HN 1.062 nan 8.230 nan 0.000 0.478 364 G N 2.629 111.542 108.800 0.188 0.000 2.168 364 G HA2 -0.238 3.724 3.960 0.002 0.000 0.197 364 G HA3 -0.238 3.724 3.960 0.002 0.000 0.197 364 G C 0.688 175.639 174.900 0.084 0.000 0.997 364 G CA -0.188 45.023 45.100 0.185 0.000 0.658 364 G HN 0.582 nan 8.290 nan 0.000 0.513 365 K N 0.880 121.324 120.400 0.074 0.000 2.577 365 K HA 0.471 4.793 4.320 0.002 0.000 0.210 365 K C 1.297 177.877 176.600 -0.033 0.000 1.048 365 K CA 0.460 56.755 56.287 0.012 0.000 1.188 365 K CB 0.320 32.834 32.500 0.022 0.000 0.910 365 K HN 1.353 nan 8.250 nan 0.000 0.483 366 G N 1.691 110.470 108.800 -0.036 0.000 2.582 366 G HA2 -0.240 3.721 3.960 0.002 0.000 0.222 366 G HA3 -0.240 3.721 3.960 0.002 0.000 0.222 366 G C -0.635 174.276 174.900 0.018 0.000 1.311 366 G CA -0.817 44.267 45.100 -0.025 0.000 0.915 366 G HN 0.238 nan 8.290 nan 0.000 0.528 367 I N 0.126 120.735 120.570 0.066 0.000 2.638 367 I HA 0.468 4.640 4.170 0.002 0.000 0.286 367 I C 0.756 176.968 176.117 0.159 0.000 1.088 367 I CA -0.733 60.600 61.300 0.056 0.000 1.397 367 I CB 0.785 38.806 38.000 0.035 0.000 1.414 367 I HN 0.477 nan 8.210 nan 0.000 0.566 368 V N 7.419 127.358 119.914 0.041 0.000 2.539 368 V HA 0.348 4.470 4.120 0.002 0.000 0.292 368 V C -0.533 175.543 176.094 -0.030 0.000 1.045 368 V CA -0.354 61.989 62.300 0.072 0.000 0.945 368 V CB 1.334 33.156 31.823 -0.002 0.000 0.993 368 V HN 0.437 nan 8.190 nan 0.000 0.464 369 F N 2.707 122.667 119.950 0.017 0.000 2.507 369 F HA 0.537 5.065 4.527 0.002 0.000 0.325 369 F C 0.319 176.088 175.800 -0.052 0.000 1.116 369 F CA -0.642 57.345 58.000 -0.021 0.000 0.930 369 F CB 1.957 40.938 39.000 -0.031 0.000 1.146 369 F HN 0.402 nan 8.300 nan 0.000 0.447 370 N N 3.975 122.697 118.700 0.038 0.000 2.573 370 N HA 0.141 4.883 4.740 0.002 0.000 0.262 370 N C 0.664 176.147 175.510 -0.045 0.000 1.029 370 N CA -0.420 52.598 53.050 -0.053 0.000 0.882 370 N CB 2.134 40.572 38.487 -0.082 0.000 1.204 370 N HN 0.678 nan 8.380 nan 0.000 0.519 371 K N 2.028 122.373 120.400 -0.092 0.000 2.032 371 K HA -0.144 4.178 4.320 0.002 0.000 0.209 371 K C -0.107 176.532 176.600 0.065 0.000 1.048 371 K CA 1.627 57.920 56.287 0.010 0.000 0.927 371 K CB 0.135 32.668 32.500 0.055 0.000 0.712 371 K HN 0.610 nan 8.250 nan 0.000 0.441 372 Y N -1.989 118.346 120.300 0.058 0.000 2.605 372 Y HA 0.536 5.088 4.550 0.002 0.000 0.343 372 Y C -1.242 174.679 175.900 0.034 0.000 1.036 372 Y CA -1.083 57.042 58.100 0.042 0.000 1.065 372 Y CB 1.800 40.279 38.460 0.032 0.000 1.288 372 Y HN -0.060 nan 8.280 nan 0.000 0.481 373 T N -0.730 113.955 114.554 0.218 0.000 3.424 373 T HA 0.614 4.965 4.350 0.002 0.000 0.293 373 T C -0.352 174.417 174.700 0.115 0.000 0.788 373 T CA -0.173 62.003 62.100 0.128 0.000 1.337 373 T CB 0.125 69.020 68.868 0.044 0.000 0.948 373 T HN 1.344 nan 8.240 nan 0.000 0.534 374 G N 1.229 110.107 108.800 0.130 0.000 3.302 374 G HA2 0.819 4.780 3.960 0.002 0.000 0.170 374 G HA3 0.819 4.780 3.960 0.002 0.000 0.170 374 G C -0.434 174.490 174.900 0.041 0.000 1.119 374 G CA -0.388 44.748 45.100 0.060 0.000 0.826 374 G HN 0.579 nan 8.290 nan 0.000 0.646 375 S N -1.114 114.596 115.700 0.016 0.000 4.333 375 S HA 0.376 4.847 4.470 0.002 0.000 0.203 375 S C 0.093 174.694 174.600 0.001 0.000 1.107 375 S CA -0.697 57.508 58.200 0.008 0.000 1.753 375 S CB 0.182 63.379 63.200 -0.006 0.000 1.009 375 S HN 0.253 nan 8.310 nan 0.000 0.779 376 R N 2.325 122.820 120.500 -0.009 0.000 2.808 376 R HA 0.252 4.593 4.340 0.002 0.000 0.248 376 R C 0.491 176.776 176.300 -0.026 0.000 1.539 376 R CA 0.713 56.804 56.100 -0.014 0.000 1.071 376 R CB -1.179 29.112 30.300 -0.015 0.000 1.172 376 R HN 0.947 nan 8.270 nan 0.000 0.579 377 G N 2.104 110.885 108.800 -0.032 0.000 2.325 377 G HA2 -0.306 3.655 3.960 0.002 0.000 0.248 377 G HA3 -0.306 3.655 3.960 0.002 0.000 0.248 377 G C 0.268 175.118 174.900 -0.083 0.000 1.108 377 G CA 0.050 45.114 45.100 -0.061 0.000 0.881 377 G HN 0.683 nan 8.290 nan 0.000 0.494 378 K N -1.894 118.461 120.400 -0.075 0.000 3.274 378 K HA -0.226 4.095 4.320 0.002 0.000 0.300 378 K C 0.901 177.475 176.600 -0.044 0.000 1.230 378 K CA 1.003 57.249 56.287 -0.068 0.000 0.884 378 K CB -1.628 30.762 32.500 -0.183 0.000 1.242 378 K HN 1.274 nan 8.250 nan 0.000 0.467 379 S N 0.519 116.193 115.700 -0.043 0.000 2.537 379 S HA 0.339 4.810 4.470 0.002 0.000 0.286 379 S C 0.994 175.556 174.600 -0.065 0.000 1.299 379 S CA 0.815 58.982 58.200 -0.054 0.000 1.067 379 S CB 0.604 63.776 63.200 -0.048 0.000 0.864 379 S HN 0.766 nan 8.310 nan 0.000 0.494 380 G N 3.470 112.206 108.800 -0.107 0.000 2.387 380 G HA2 -0.113 3.849 3.960 0.002 0.000 0.270 380 G HA3 -0.113 3.849 3.960 0.002 0.000 0.270 380 G C 0.167 174.969 174.900 -0.162 0.000 0.957 380 G CA 0.064 45.058 45.100 -0.177 0.000 1.352 380 G HN 2.113 nan 8.290 nan 0.000 0.457 381 C N 0.072 119.278 119.300 -0.157 0.000 3.224 381 C HA 0.703 5.164 4.460 0.002 0.000 0.348 381 C C -0.133 174.868 174.990 0.019 0.000 1.242 381 C CA -1.160 57.839 59.018 -0.032 0.000 1.180 381 C CB 1.451 29.220 27.740 0.047 0.000 1.458 381 C HN 1.037 nan 8.230 nan 0.000 0.485 382 N N 0.958 119.729 118.700 0.118 0.000 2.514 382 N HA 0.337 5.078 4.740 0.002 0.000 0.277 382 N C -1.357 174.223 175.510 0.116 0.000 1.126 382 N CA 0.406 53.528 53.050 0.120 0.000 0.978 382 N CB 1.338 39.913 38.487 0.146 0.000 1.106 382 N HN 0.891 nan 8.380 nan 0.000 0.461 383 D N 1.973 122.435 120.400 0.103 0.000 2.453 383 D HA 0.384 5.025 4.640 0.002 0.000 0.238 383 D C -0.532 175.839 176.300 0.118 0.000 1.088 383 D CA -0.428 53.652 54.000 0.133 0.000 0.854 383 D CB 1.067 41.932 40.800 0.108 0.000 1.076 383 D HN 0.615 nan 8.370 nan 0.000 0.533 384 A N 4.083 126.986 122.820 0.138 0.000 2.511 384 A HA 0.179 4.500 4.320 0.002 0.000 0.242 384 A C 0.411 178.082 177.584 0.145 0.000 1.069 384 A CA -0.250 51.878 52.037 0.151 0.000 0.763 384 A CB 0.154 19.270 19.000 0.192 0.000 1.001 384 A HN 0.652 nan 8.150 nan 0.000 0.498 385 N N 3.824 122.611 118.700 0.145 0.000 2.520 385 N HA 0.159 4.901 4.740 0.002 0.000 0.273 385 N C -1.651 173.940 175.510 0.135 0.000 1.155 385 N CA -1.369 51.755 53.050 0.123 0.000 0.967 385 N CB 0.943 39.488 38.487 0.097 0.000 1.092 385 N HN 0.438 nan 8.380 nan 0.000 0.457 386 P HA -0.193 nan 4.420 nan 0.000 0.215 386 P C 0.921 178.252 177.300 0.052 0.000 1.153 386 P CA 1.538 64.674 63.100 0.061 0.000 0.853 386 P CB 0.333 32.063 31.700 0.051 0.000 0.788 387 E N -0.308 119.934 120.200 0.071 0.000 2.097 387 E HA -0.242 4.109 4.350 0.002 0.000 0.196 387 E C 2.223 178.884 176.600 0.102 0.000 1.000 387 E CA 1.277 57.718 56.400 0.069 0.000 0.804 387 E CB -1.659 28.085 29.700 0.073 0.000 0.740 387 E HN 0.308 nan 8.360 nan 0.000 0.454 388 Y N 1.856 122.157 120.300 0.001 0.000 2.220 388 Y HA -0.045 4.506 4.550 0.002 0.000 0.291 388 Y C 2.330 178.221 175.900 -0.014 0.000 1.129 388 Y CA 0.875 58.980 58.100 0.009 0.000 1.161 388 Y CB -0.334 38.142 38.460 0.025 0.000 0.997 388 Y HN -0.107 nan 8.280 nan 0.000 0.522 389 I N 0.109 120.627 120.570 -0.088 0.000 2.127 389 I HA -0.386 3.785 4.170 0.002 0.000 0.241 389 I C 2.700 178.627 176.117 -0.317 0.000 1.075 389 I CA 1.443 62.593 61.300 -0.250 0.000 1.334 389 I CB -0.978 36.947 38.000 -0.125 0.000 1.040 389 I HN 0.296 nan 8.210 nan 0.000 0.405 390 A N 0.395 123.107 122.820 -0.181 0.000 1.892 390 A HA -0.263 4.059 4.320 0.002 0.000 0.218 390 A C 2.255 179.725 177.584 -0.189 0.000 1.188 390 A CA 1.856 53.796 52.037 -0.162 0.000 0.631 390 A CB -0.575 18.382 19.000 -0.072 0.000 0.822 390 A HN 0.394 nan 8.150 nan 0.000 0.447 391 E N -0.050 120.053 120.200 -0.163 0.000 2.038 391 E HA -0.189 4.162 4.350 0.002 0.000 0.195 391 E C 2.086 178.560 176.600 -0.210 0.000 1.000 391 E CA 1.320 57.637 56.400 -0.138 0.000 0.803 391 E CB -0.539 29.120 29.700 -0.068 0.000 0.750 391 E HN 0.696 nan 8.360 nan 0.000 0.448 392 L N 0.374 121.382 121.223 -0.358 0.000 2.079 392 L HA -0.220 4.122 4.340 0.002 0.000 0.210 392 L C 2.693 179.283 176.870 -0.468 0.000 1.081 392 L CA 1.243 55.853 54.840 -0.384 0.000 0.752 392 L CB -0.387 41.361 42.059 -0.520 0.000 0.896 392 L HN 0.070 nan 8.230 nan 0.000 0.433 393 R N -0.342 119.822 120.500 -0.559 0.000 2.088 393 R HA -0.198 4.144 4.340 0.002 0.000 0.232 393 R C 2.451 178.595 176.300 -0.261 0.000 1.136 393 R CA 1.665 57.421 56.100 -0.573 0.000 0.926 393 R CB -0.491 29.554 30.300 -0.426 0.000 0.837 393 R HN 0.242 nan 8.270 nan 0.000 0.429 394 R N 1.024 121.425 120.500 -0.164 0.000 2.133 394 R HA -0.215 4.126 4.340 0.002 0.000 0.245 394 R C 2.245 178.513 176.300 -0.054 0.000 1.137 394 R CA 2.054 58.110 56.100 -0.074 0.000 0.947 394 R CB -0.460 29.805 30.300 -0.057 0.000 0.865 394 R HN 0.234 nan 8.270 nan 0.000 0.437 395 I N 0.822 121.351 120.570 -0.068 0.000 2.127 395 I HA -0.298 3.873 4.170 0.002 0.000 0.241 395 I C 1.892 178.006 176.117 -0.006 0.000 1.075 395 I CA 1.213 62.503 61.300 -0.018 0.000 1.334 395 I CB -0.241 37.772 38.000 0.021 0.000 1.040 395 I HN 0.214 nan 8.210 nan 0.000 0.405 396 L N 0.342 121.531 121.223 -0.057 0.000 2.762 396 L HA -0.029 4.312 4.340 0.002 0.000 0.250 396 L C 1.681 178.596 176.870 0.075 0.000 1.160 396 L CA 0.160 54.998 54.840 -0.004 0.000 0.951 396 L CB -0.438 41.561 42.059 -0.100 0.000 1.148 396 L HN 0.180 nan 8.230 nan 0.000 0.424 397 S N -1.361 114.369 115.700 0.050 0.000 2.691 397 S HA -0.001 4.470 4.470 0.002 0.000 0.241 397 S C 1.866 176.500 174.600 0.056 0.000 1.077 397 S CA -0.237 58.013 58.200 0.083 0.000 0.900 397 S CB 0.274 63.515 63.200 0.068 0.000 0.805 397 S HN 0.268 nan 8.310 nan 0.000 0.529 398 K N 1.958 122.380 120.400 0.036 0.000 1.969 398 K HA -0.082 4.239 4.320 0.002 0.000 0.216 398 K C 1.004 177.626 176.600 0.038 0.000 1.048 398 K CA 1.469 57.774 56.287 0.031 0.000 0.948 398 K CB -0.363 32.151 32.500 0.022 0.000 0.726 398 K HN 0.159 nan 8.250 nan 0.000 0.442 399 E N 1.614 121.838 120.200 0.040 0.000 2.505 399 E HA -0.051 4.300 4.350 0.002 0.000 0.197 399 E C 0.853 177.482 176.600 0.048 0.000 1.111 399 E CA 0.319 56.744 56.400 0.043 0.000 0.887 399 E CB -0.202 29.523 29.700 0.043 0.000 0.913 399 E HN 0.435 nan 8.360 nan 0.000 0.517 400 S N -0.837 114.898 115.700 0.057 0.000 3.973 400 S HA -0.303 4.168 4.470 0.002 0.000 0.627 400 S C -0.160 174.489 174.600 0.083 0.000 2.126 400 S CA 0.777 59.016 58.200 0.065 0.000 4.069 400 S CB -0.855 62.378 63.200 0.055 0.000 0.220 400 S HN 0.387 nan 8.310 nan 0.000 0.739 401 V N 0.637 120.587 119.914 0.060 0.000 3.345 401 V HA -0.116 4.005 4.120 0.002 0.000 0.481 401 V C -0.240 175.922 176.094 0.112 0.000 0.682 401 V CA 0.730 63.065 62.300 0.057 0.000 2.024 401 V CB -1.590 30.272 31.823 0.064 0.000 2.475 401 V HN 0.959 nan 8.190 nan 0.000 0.501 402 N N 5.881 124.598 118.700 0.028 0.000 2.499 402 N HA 0.746 5.488 4.740 0.002 0.000 0.281 402 N C -0.333 175.247 175.510 0.115 0.000 1.098 402 N CA -0.273 52.770 53.050 -0.013 0.000 0.979 402 N CB 0.861 39.272 38.487 -0.126 0.000 1.121 402 N HN 0.804 nan 8.380 nan 0.000 0.466 403 W N 0.802 122.113 121.300 0.019 0.000 3.033 403 W HA 0.535 5.196 4.660 0.002 0.000 0.336 403 W C -1.312 175.221 176.519 0.024 0.000 1.173 403 W CA -0.956 56.424 57.345 0.058 0.000 1.185 403 W CB 0.696 30.196 29.460 0.067 0.000 1.425 403 W HN 0.512 nan 8.180 nan 0.000 0.536 404 Q N 0.897 120.819 119.800 0.204 0.000 2.377 404 Q HA 0.533 4.874 4.340 0.002 0.000 0.279 404 Q C -1.696 174.362 176.000 0.098 0.000 1.049 404 Q CA -0.680 55.021 55.803 -0.170 0.000 0.825 404 Q CB 2.630 31.178 28.738 -0.316 0.000 1.401 404 Q HN 0.381 nan 8.270 nan 0.000 0.404 405 T N 0.387 114.914 114.554 -0.045 0.000 2.867 405 T HA 0.811 5.162 4.350 0.002 0.000 0.282 405 T C -1.042 173.641 174.700 -0.027 0.000 1.000 405 T CA 0.083 62.231 62.100 0.081 0.000 1.042 405 T CB 1.140 70.090 68.868 0.138 0.000 0.973 405 T HN 0.740 nan 8.240 nan 0.000 0.465 406 A N 3.548 126.361 122.820 -0.011 0.000 2.532 406 A HA 0.841 5.162 4.320 0.002 0.000 0.290 406 A C -0.962 176.579 177.584 -0.073 0.000 1.143 406 A CA -0.750 51.267 52.037 -0.033 0.000 0.728 406 A CB 1.676 20.661 19.000 -0.025 0.000 1.317 406 A HN 0.795 nan 8.150 nan 0.000 0.414 407 E N -0.151 120.019 120.200 -0.050 0.000 2.314 407 E HA 0.456 4.807 4.350 0.002 0.000 0.272 407 E C -1.820 174.772 176.600 -0.013 0.000 0.884 407 E CA -0.779 55.587 56.400 -0.057 0.000 0.753 407 E CB 1.865 31.561 29.700 -0.006 0.000 1.213 407 E HN 0.531 nan 8.360 nan 0.000 0.432 408 L N 4.314 125.533 121.223 -0.007 0.000 2.404 408 L HA 0.380 4.721 4.340 0.002 0.000 0.277 408 L C 0.080 176.957 176.870 0.011 0.000 1.184 408 L CA 1.167 56.004 54.840 -0.006 0.000 1.013 408 L CB -0.202 41.849 42.059 -0.013 0.000 1.318 408 L HN 0.690 nan 8.230 nan 0.000 0.435 409 G N 3.669 112.479 108.800 0.016 0.000 2.728 409 G HA2 -0.245 3.716 3.960 0.002 0.000 0.686 409 G HA3 -0.245 3.716 3.960 0.002 0.000 0.686 409 G C -0.416 174.514 174.900 0.049 0.000 1.337 409 G CA -0.242 44.874 45.100 0.027 0.000 0.861 409 G HN 0.949 nan 8.290 nan 0.000 0.597 410 K N 1.937 122.371 120.400 0.057 0.000 2.320 410 K HA 0.375 4.697 4.320 0.002 0.000 0.273 410 K C 1.680 178.314 176.600 0.056 0.000 1.146 410 K CA -0.193 56.132 56.287 0.064 0.000 1.144 410 K CB 0.326 32.864 32.500 0.063 0.000 0.878 410 K HN 1.322 nan 8.250 nan 0.000 0.458 411 V N 1.776 121.731 119.914 0.068 0.000 0.689 411 V HA -0.449 3.672 4.120 0.002 0.000 0.092 411 V C 0.994 177.114 176.094 0.043 0.000 0.824 411 V CA 2.106 64.444 62.300 0.062 0.000 3.107 411 V CB -0.853 30.999 31.823 0.048 0.000 0.218 411 V HN 0.984 nan 8.190 nan 0.000 0.142 412 D N 0.684 121.102 120.400 0.029 0.000 2.924 412 D HA 0.028 4.670 4.640 0.002 0.000 0.239 412 D C 1.204 177.514 176.300 0.016 0.000 1.198 412 D CA 0.398 54.409 54.000 0.019 0.000 0.958 412 D CB 0.376 41.183 40.800 0.013 0.000 1.169 412 D HN 0.446 nan 8.370 nan 0.000 0.438 413 Q N -0.261 119.550 119.800 0.018 0.000 2.263 413 Q HA 0.206 4.547 4.340 0.002 0.000 0.218 413 Q C 1.083 177.082 176.000 -0.002 0.000 0.992 413 Q CA 0.238 56.046 55.803 0.008 0.000 0.844 413 Q CB -0.378 28.366 28.738 0.011 0.000 1.126 413 Q HN 0.273 nan 8.270 nan 0.000 0.547 414 G N -0.469 108.327 108.800 -0.006 0.000 2.502 414 G HA2 0.524 4.486 3.960 0.002 0.000 0.305 414 G HA3 0.524 4.486 3.960 0.002 0.000 0.305 414 G C -0.359 174.536 174.900 -0.008 0.000 1.190 414 G CA 0.089 45.179 45.100 -0.017 0.000 0.933 414 G HN 0.293 nan 8.290 nan 0.000 0.503 415 G N -1.822 106.969 108.800 -0.015 0.000 2.461 415 G HA2 0.702 4.663 3.960 0.002 0.000 0.329 415 G HA3 0.702 4.663 3.960 0.002 0.000 0.329 415 G C -0.214 174.681 174.900 -0.008 0.000 1.170 415 G CA -0.024 45.072 45.100 -0.007 0.000 0.935 415 G HN 1.056 nan 8.290 nan 0.000 0.492 416 G N -2.297 106.506 108.800 0.004 0.000 2.694 416 G HA2 0.755 4.717 3.960 0.002 0.000 0.290 416 G HA3 0.755 4.717 3.960 0.002 0.000 0.290 416 G C -0.601 174.311 174.900 0.020 0.000 1.386 416 G CA -0.255 44.851 45.100 0.010 0.000 0.872 416 G HN 1.664 nan 8.290 nan 0.000 0.475 417 G N -0.084 108.737 108.800 0.034 0.000 2.213 417 G HA2 0.558 4.519 3.960 0.002 0.000 0.249 417 G HA3 0.558 4.519 3.960 0.002 0.000 0.249 417 G C -0.347 174.602 174.900 0.082 0.000 2.618 417 G CA 0.299 45.440 45.100 0.067 0.000 0.788 417 G HN 1.237 nan 8.290 nan 0.000 0.498 418 T N -0.216 114.400 114.554 0.104 0.000 2.927 418 T HA 0.603 4.954 4.350 0.002 0.000 0.281 418 T C 1.652 176.376 174.700 0.041 0.000 0.998 418 T CA -0.464 61.673 62.100 0.062 0.000 1.019 418 T CB 1.498 70.391 68.868 0.041 0.000 1.061 418 T HN 1.124 nan 8.240 nan 0.000 0.518 419 I N -0.858 119.673 120.570 -0.064 0.000 3.686 419 I HA 0.373 4.544 4.170 0.002 0.000 0.308 419 I C 1.870 177.832 176.117 -0.260 0.000 1.254 419 I CA -0.332 60.832 61.300 -0.227 0.000 1.175 419 I CB -0.806 37.089 38.000 -0.175 0.000 1.009 419 I HN 0.670 nan 8.210 nan 0.000 0.459 420 A N 2.009 124.754 122.820 -0.124 0.000 1.930 420 A HA -0.181 4.141 4.320 0.002 0.000 0.217 420 A C 2.191 179.724 177.584 -0.085 0.000 1.175 420 A CA 1.611 53.599 52.037 -0.082 0.000 0.627 420 A CB -0.890 18.111 19.000 0.000 0.000 0.815 420 A HN 0.780 nan 8.150 nan 0.000 0.443 421 Y N -0.741 119.529 120.300 -0.050 0.000 2.373 421 Y HA 0.043 4.595 4.550 0.002 0.000 0.293 421 Y C 1.663 177.511 175.900 -0.086 0.000 1.129 421 Y CA 0.725 58.791 58.100 -0.056 0.000 1.226 421 Y CB -0.723 37.711 38.460 -0.044 0.000 1.000 421 Y HN 0.206 nan 8.280 nan 0.000 0.549 422 I N 0.440 120.500 120.570 -0.850 0.000 2.264 422 I HA -0.280 3.891 4.170 0.002 0.000 0.248 422 I C 2.106 178.021 176.117 -0.337 0.000 1.111 422 I CA 1.571 62.492 61.300 -0.631 0.000 1.382 422 I CB -0.278 37.348 38.000 -0.622 0.000 1.060 422 I HN 0.330 nan 8.210 nan 0.000 0.418 423 L N -0.149 120.923 121.223 -0.251 0.000 2.463 423 L HA 0.140 4.481 4.340 0.002 0.000 0.219 423 L C 2.599 179.455 176.870 -0.022 0.000 1.088 423 L CA 0.337 55.102 54.840 -0.125 0.000 0.849 423 L CB -0.270 41.686 42.059 -0.172 0.000 1.012 423 L HN 0.131 nan 8.230 nan 0.000 0.468 424 A N -0.208 122.580 122.820 -0.054 0.000 2.121 424 A HA -0.217 4.104 4.320 0.002 0.000 0.218 424 A C 2.053 179.634 177.584 -0.006 0.000 1.154 424 A CA 1.161 53.193 52.037 -0.008 0.000 0.679 424 A CB -0.402 18.601 19.000 0.006 0.000 0.795 424 A HN 0.437 nan 8.150 nan 0.000 0.458 425 E N -1.321 118.820 120.200 -0.098 0.000 2.331 425 E HA -0.211 4.140 4.350 0.002 0.000 0.199 425 E C 1.051 177.553 176.600 -0.165 0.000 1.008 425 E CA 1.083 57.386 56.400 -0.161 0.000 0.843 425 E CB -0.172 29.352 29.700 -0.293 0.000 0.761 425 E HN 0.861 nan 8.360 nan 0.000 0.507 426 Y N -1.533 118.794 120.300 0.044 0.000 2.448 426 Y HA 0.133 4.684 4.550 0.002 0.000 0.289 426 Y C 1.784 177.801 175.900 0.196 0.000 1.114 426 Y CA 0.452 58.620 58.100 0.112 0.000 1.235 426 Y CB 0.980 39.516 38.460 0.126 0.000 1.045 426 Y HN 0.202 nan 8.280 nan 0.000 0.554 427 G N -0.676 108.262 108.800 0.229 0.000 2.227 427 G HA2 -0.201 3.761 3.960 0.002 0.000 0.168 427 G HA3 -0.201 3.761 3.960 0.002 0.000 0.168 427 G C 0.246 175.036 174.900 -0.182 0.000 1.006 427 G CA -0.371 44.791 45.100 0.103 0.000 0.684 427 G HN 0.068 nan 8.290 nan 0.000 0.489 428 M N 0.497 120.057 119.600 -0.067 0.000 2.150 428 M HA 0.236 4.717 4.480 0.002 0.000 0.278 428 M C 0.567 176.727 176.300 -0.233 0.000 1.213 428 M CA 0.680 55.895 55.300 -0.141 0.000 1.147 428 M CB 0.151 32.720 32.600 -0.051 0.000 1.371 428 M HN -0.024 nan 8.290 nan 0.000 0.444 429 Q N 1.802 121.386 119.800 -0.360 0.000 2.509 429 Q HA 0.417 4.758 4.340 0.002 0.000 0.236 429 Q C -1.200 174.387 176.000 -0.688 0.000 1.073 429 Q CA -0.184 55.226 55.803 -0.655 0.000 0.867 429 Q CB 0.697 28.783 28.738 -1.086 0.000 1.181 429 Q HN 0.440 nan 8.270 nan 0.000 0.526 430 V N 2.741 122.487 119.914 -0.281 0.000 2.975 430 V HA 0.670 4.791 4.120 0.002 0.000 0.318 430 V C 0.089 176.249 176.094 0.110 0.000 1.077 430 V CA -0.914 61.347 62.300 -0.065 0.000 1.000 430 V CB 2.311 34.108 31.823 -0.043 0.000 1.066 430 V HN 0.659 nan 8.190 nan 0.000 0.452 431 I N 0.085 120.741 120.570 0.143 0.000 2.828 431 I HA 0.375 4.546 4.170 0.002 0.000 0.295 431 I C -1.581 174.532 176.117 -0.008 0.000 1.459 431 I CA -0.406 60.977 61.300 0.139 0.000 1.015 431 I CB 2.416 40.578 38.000 0.271 0.000 1.345 431 I HN 0.588 nan 8.210 nan 0.000 0.449 432 D N 5.760 126.138 120.400 -0.036 0.000 2.277 432 D HA 0.369 5.011 4.640 0.002 0.000 0.249 432 D C -0.764 175.377 176.300 -0.265 0.000 1.134 432 D CA 0.121 54.055 54.000 -0.110 0.000 0.863 432 D CB 1.380 42.146 40.800 -0.057 0.000 1.143 432 D HN 0.417 nan 8.370 nan 0.000 0.458 433 C N 1.053 120.177 119.300 -0.293 0.000 3.017 433 C HA 0.978 5.440 4.460 0.002 0.000 0.380 433 C C 0.601 175.484 174.990 -0.179 0.000 1.583 433 C CA -0.256 58.521 59.018 -0.402 0.000 1.616 433 C CB 1.450 28.935 27.740 -0.426 0.000 2.145 433 C HN 0.833 nan 8.230 nan 0.000 0.466 434 G N -0.538 108.180 108.800 -0.137 0.000 2.340 434 G HA2 0.335 4.297 3.960 0.002 0.000 0.527 434 G HA3 0.335 4.297 3.960 0.002 0.000 0.527 434 G C -1.543 173.312 174.900 -0.076 0.000 1.381 434 G CA -0.362 44.702 45.100 -0.061 0.000 1.001 434 G HN 0.829 nan 8.290 nan 0.000 0.626 435 V N 0.203 120.086 119.914 -0.052 0.000 2.904 435 V HA 0.737 4.858 4.120 0.002 0.000 0.305 435 V C 1.185 177.266 176.094 -0.022 0.000 1.067 435 V CA 0.012 62.288 62.300 -0.039 0.000 1.044 435 V CB 1.492 33.300 31.823 -0.025 0.000 1.050 435 V HN 1.967 nan 8.190 nan 0.000 0.475 436 A N 3.859 126.675 122.820 -0.007 0.000 2.289 436 A HA 0.727 5.049 4.320 0.002 0.000 0.298 436 A C -0.492 177.092 177.584 0.001 0.000 1.208 436 A CA -0.360 51.675 52.037 -0.005 0.000 0.845 436 A CB 0.047 19.053 19.000 0.010 0.000 1.125 436 A HN 0.754 nan 8.150 nan 0.000 0.517 437 L N 1.499 122.712 121.223 -0.016 0.000 2.335 437 L HA 0.591 4.933 4.340 0.002 0.000 0.268 437 L C -0.814 176.037 176.870 -0.032 0.000 1.016 437 L CA -1.088 53.742 54.840 -0.018 0.000 0.805 437 L CB 1.564 43.608 42.059 -0.024 0.000 1.311 437 L HN 0.548 nan 8.230 nan 0.000 0.456 438 L N 2.102 123.303 121.223 -0.038 0.000 2.346 438 L HA 0.441 4.783 4.340 0.002 0.000 0.276 438 L C -0.223 176.616 176.870 -0.052 0.000 1.006 438 L CA -0.157 54.653 54.840 -0.051 0.000 0.817 438 L CB 1.294 43.315 42.059 -0.063 0.000 1.272 438 L HN 0.829 nan 8.230 nan 0.000 0.421 442 A N 1.248 124.190 122.820 0.202 0.000 2.294 442 A HA 0.457 4.778 4.320 0.002 0.000 0.330 442 A C -1.753 175.859 177.584 0.046 0.000 1.133 442 A CA -1.505 50.616 52.037 0.139 0.000 0.836 442 A CB 0.903 19.947 19.000 0.073 0.000 1.190 442 A HN -0.070 nan 8.150 nan 0.000 0.492 443 P HA -0.084 nan 4.420 nan 0.000 0.219 443 P C -0.665 176.328 177.300 -0.513 0.000 1.146 443 P CA 1.325 64.106 63.100 -0.531 0.000 0.808 443 P CB 0.101 31.292 31.700 -0.849 0.000 0.779 444 W N 0.062 121.320 121.300 -0.070 0.000 2.587 444 W HA 0.336 4.997 4.660 0.001 0.000 0.324 444 W C -0.202 176.287 176.519 -0.050 0.000 1.008 444 W CA -0.553 56.771 57.345 -0.035 0.000 1.265 444 W CB 1.201 30.631 29.460 -0.049 0.000 1.328 444 W HN -0.252 nan 8.180 nan 0.000 0.432 445 E N 2.818 123.085 120.200 0.111 0.000 2.222 445 E HA 0.688 5.040 4.350 0.002 0.000 0.267 445 E C -0.503 176.107 176.600 0.016 0.000 0.963 445 E CA -0.989 55.432 56.400 0.035 0.000 0.837 445 E CB 2.197 31.893 29.700 -0.007 0.000 1.183 445 E HN 0.270 nan 8.360 nan 0.000 0.403 446 I N 1.197 121.737 120.570 -0.049 0.000 2.646 446 I HA 0.368 4.539 4.170 0.002 0.000 0.299 446 I C -0.422 175.687 176.117 -0.014 0.000 1.036 446 I CA -0.580 60.666 61.300 -0.090 0.000 1.074 446 I CB 1.893 39.730 38.000 -0.272 0.000 1.258 446 I HN 0.532 nan 8.210 nan 0.000 0.430 447 S N 2.212 117.938 115.700 0.044 0.000 2.579 447 S HA 0.468 4.940 4.470 0.002 0.000 0.272 447 S C -0.823 173.864 174.600 0.144 0.000 1.141 447 S CA -0.796 57.453 58.200 0.080 0.000 0.843 447 S CB 1.858 65.103 63.200 0.076 0.000 1.122 447 S HN 0.527 nan 8.310 nan 0.000 0.468 448 S N 0.485 116.278 115.700 0.156 0.000 2.452 448 S HA 0.304 4.776 4.470 0.002 0.000 0.284 448 S C 0.962 175.687 174.600 0.208 0.000 1.171 448 S CA -0.717 57.626 58.200 0.238 0.000 1.064 448 S CB 0.280 63.630 63.200 0.251 0.000 0.967 448 S HN 0.707 nan 8.310 nan 0.000 0.484 449 K N 3.646 124.229 120.400 0.306 0.000 2.074 449 K HA -0.176 4.145 4.320 0.002 0.000 0.209 449 K C 2.279 178.849 176.600 -0.049 0.000 1.048 449 K CA 1.571 58.013 56.287 0.257 0.000 0.926 449 K CB -0.428 32.367 32.500 0.491 0.000 0.713 449 K HN 0.728 nan 8.250 nan 0.000 0.444 450 A N 2.291 125.005 122.820 -0.177 0.000 1.883 450 A HA -0.246 4.075 4.320 0.002 0.000 0.217 450 A C 1.774 179.194 177.584 -0.274 0.000 1.186 450 A CA 2.078 53.736 52.037 -0.632 0.000 0.624 450 A CB -0.500 17.926 19.000 -0.956 0.000 0.822 450 A HN 0.225 nan 8.150 nan 0.000 0.444 451 D N 0.071 120.408 120.400 -0.105 0.000 2.097 451 D HA -0.133 4.509 4.640 0.002 0.000 0.195 451 D C 1.963 178.213 176.300 -0.083 0.000 0.989 451 D CA 1.425 55.386 54.000 -0.065 0.000 0.827 451 D CB -0.445 40.354 40.800 -0.003 0.000 0.966 451 D HN 0.552 nan 8.370 nan 0.000 0.456 452 I N 0.410 120.956 120.570 -0.040 0.000 2.087 452 I HA -0.356 3.816 4.170 0.002 0.000 0.240 452 I C 2.474 178.560 176.117 -0.051 0.000 1.054 452 I CA 1.344 62.636 61.300 -0.012 0.000 1.311 452 I CB -0.542 37.505 38.000 0.077 0.000 1.024 452 I HN -0.001 nan 8.210 nan 0.000 0.402 453 Y N 1.910 122.051 120.300 -0.266 0.000 2.030 453 Y HA -0.355 4.196 4.550 0.002 0.000 0.274 453 Y C 2.584 178.343 175.900 -0.235 0.000 1.153 453 Y CA 2.242 60.141 58.100 -0.336 0.000 1.115 453 Y CB -0.653 37.277 38.460 -0.884 0.000 0.969 453 Y HN 0.107 nan 8.280 nan 0.000 0.488 454 E N -0.445 119.596 120.200 -0.266 0.000 2.086 454 E HA -0.229 4.123 4.350 0.002 0.000 0.205 454 E C 2.248 178.681 176.600 -0.279 0.000 1.027 454 E CA 2.575 58.826 56.400 -0.248 0.000 0.830 454 E CB -0.698 28.943 29.700 -0.099 0.000 0.751 454 E HN 0.555 nan 8.360 nan 0.000 0.456 455 T N 0.286 114.671 114.554 -0.281 0.000 2.635 455 T HA -0.247 4.104 4.350 0.002 0.000 0.267 455 T C 1.778 176.085 174.700 -0.654 0.000 1.040 455 T CA 1.811 63.638 62.100 -0.456 0.000 1.156 455 T CB -0.322 68.270 68.868 -0.460 0.000 0.863 455 T HN 0.208 nan 8.240 nan 0.000 0.430 456 K N 0.843 120.967 120.400 -0.460 0.000 2.020 456 K HA -0.202 4.120 4.320 0.002 0.000 0.212 456 K C 2.120 178.586 176.600 -0.223 0.000 1.050 456 K CA 1.779 57.881 56.287 -0.308 0.000 0.929 456 K CB -0.214 32.207 32.500 -0.132 0.000 0.714 456 K HN 0.226 nan 8.250 nan 0.000 0.443 457 N N 0.238 118.760 118.700 -0.296 0.000 2.149 457 N HA -0.146 4.595 4.740 0.002 0.000 0.188 457 N C 1.861 177.319 175.510 -0.086 0.000 1.019 457 N CA 1.431 54.354 53.050 -0.210 0.000 0.857 457 N CB -0.756 37.535 38.487 -0.327 0.000 0.997 457 N HN 0.441 nan 8.380 nan 0.000 0.426 458 G N 0.126 108.853 108.800 -0.123 0.000 2.418 458 G HA2 -0.221 3.740 3.960 0.002 0.000 0.217 458 G HA3 -0.221 3.740 3.960 0.002 0.000 0.217 458 G C 1.449 176.435 174.900 0.144 0.000 1.158 458 G CA 0.440 45.537 45.100 -0.005 0.000 0.771 458 G HN 0.385 nan 8.290 nan 0.000 0.545 459 Y N 1.736 122.025 120.300 -0.019 0.000 2.109 459 Y HA -0.214 4.337 4.550 0.002 0.000 0.285 459 Y C 3.483 179.444 175.900 0.102 0.000 1.131 459 Y CA 1.087 59.197 58.100 0.016 0.000 1.121 459 Y CB -0.299 38.154 38.460 -0.011 0.000 0.987 459 Y HN 0.352 nan 8.280 nan 0.000 0.495 460 S N 0.893 116.729 115.700 0.227 0.000 2.387 460 S HA -0.256 4.215 4.470 0.002 0.000 0.230 460 S C 1.761 176.446 174.600 0.141 0.000 1.035 460 S CA 0.957 59.242 58.200 0.141 0.000 1.014 460 S CB -0.844 62.397 63.200 0.068 0.000 0.836 460 S HN 0.367 nan 8.310 nan 0.000 0.466 461 A N -0.299 122.606 122.820 0.142 0.000 2.281 461 A HA 0.438 4.759 4.320 0.002 0.000 0.231 461 A C 0.838 178.558 177.584 0.227 0.000 1.317 461 A CA -0.033 52.084 52.037 0.133 0.000 0.959 461 A CB -1.008 18.049 19.000 0.095 0.000 0.900 461 A HN 0.582 nan 8.150 nan 0.000 0.497 462 F N -0.272 119.707 119.950 0.049 0.000 2.775 462 F HA 0.250 4.779 4.527 0.003 0.000 0.313 462 F C 1.130 176.950 175.800 0.033 0.000 1.121 462 F CA -0.591 57.437 58.000 0.045 0.000 1.206 462 F CB 0.141 39.181 39.000 0.067 0.000 1.052 462 F HN 0.252 nan 8.300 nan 0.000 0.524 463 L N -1.394 119.836 121.223 0.011 0.000 2.127 463 L HA 0.186 4.527 4.340 0.002 0.000 0.203 463 L C 1.357 178.161 176.870 -0.110 0.000 1.080 463 L CA 1.445 56.250 54.840 -0.058 0.000 0.768 463 L CB -0.333 41.726 42.059 0.000 0.000 0.924 463 L HN 0.307 nan 8.230 nan 0.000 0.444 464 N N -1.140 117.518 118.700 -0.071 0.000 2.868 464 N HA 0.063 4.804 4.740 0.002 0.000 0.185 464 N C -0.472 175.011 175.510 -0.045 0.000 1.654 464 N CA -0.480 52.528 53.050 -0.070 0.000 1.278 464 N CB 0.521 38.983 38.487 -0.041 0.000 0.898 464 N HN 0.159 nan 8.380 nan 0.000 0.692 465 N N 0.000 118.691 118.700 -0.015 0.000 1.763 465 N HA 0.000 4.741 4.740 0.002 0.000 0.220 465 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 465 N CB 0.000 38.488 38.487 0.001 0.000 1.341 465 N HN 0.000 nan 8.380 nan 0.000 0.667