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 1k72_1_A DATA FIRST_RESID 3 DATA SEQUENCE TYNYGEALQK SIMFYEFQRS GDLPADKRDN WRDDSGMKDG SDVGVDLTGG DATA SEQUENCE WYDAGDHVKF NLPMSYTSAM LAWSLYEDKD AYDKSGQTKY IMDGIKWAND DATA SEQUENCE YFIKCNPTPG VYYYQVGDGG KDHSWWGPAE VMQMERPSFK VDASKPGSAV DATA SEQUENCE CASTAASLAS AAVVFKSSDP TYAEKCISHA KNLFDMADKA KSDAGYTAAS DATA SEQUENCE GYYSSSSFYD DLSWAAVWLY LATNDSTYLD KAESYVPNWG KEQQTDIIAY DATA SEQUENCE KWGQXWDDVH YGAELLLAKL TNKQLYKDSI EMNLDFWTTG VNGTRVSYTP DATA SEQUENCE KGLAWLFQWG SLRHATTQAF LAGVYAEWEG CTPSKVSVYK DFLKSQIDYA DATA SEQUENCE LGSTGRSFVV GYGVNPPQHP HHRTAHGSWT DQMTSPTYHR HTIYGALVGG DATA SEQUENCE PDNADGYTDE INNYVNNEIA CDYNAGFTGA LAKMYKHSGG DPIPNFKAIE DATA SEQUENCE KITNDEVIIK AGLNSTGPNY TEIKAVVYNQ TGWPARVTDK ISFKYFMDLS DATA SEQUENCE EIVAAGIDPL SLVTSSNYSE GKNTKVSGVL PWDVSNNVYY VNVDLTGENI DATA SEQUENCE YPGGQSACRR EVQFRIAAPQ GTTYWNPKND FSYDGLPTTS TVNTVTNIPV DATA SEQUENCE YDNGVKVFGN EP 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.173 174.700 -0.878 0.000 1.109 3 T CA 0.000 61.779 62.100 -0.534 0.000 1.349 3 T CB 0.000 68.709 68.868 -0.265 0.000 0.612 4 Y N 2.866 123.029 120.300 -0.229 0.000 2.512 4 Y HA 0.563 5.111 4.550 -0.004 0.000 0.348 4 Y C 0.453 176.019 175.900 -0.556 0.000 0.990 4 Y CA -1.222 56.660 58.100 -0.362 0.000 1.033 4 Y CB 1.562 39.792 38.460 -0.384 0.000 1.259 4 Y HN 0.540 nan 8.280 nan 0.000 0.461 5 N N 2.032 120.686 118.700 -0.077 0.000 2.448 5 N HA 0.016 4.754 4.740 -0.003 0.000 0.250 5 N C -0.150 175.378 175.510 0.031 0.000 1.136 5 N CA 0.286 53.330 53.050 -0.010 0.000 0.953 5 N CB 0.082 38.611 38.487 0.070 0.000 1.251 5 N HN 0.627 nan 8.380 nan 0.000 0.502 6 Y N 1.455 121.896 120.300 0.234 0.000 2.373 6 Y HA 0.094 4.642 4.550 -0.003 0.000 0.293 6 Y C 2.266 178.220 175.900 0.090 0.000 1.129 6 Y CA 0.982 59.175 58.100 0.154 0.000 1.226 6 Y CB -0.293 38.270 38.460 0.171 0.000 1.000 6 Y HN 0.548 nan 8.280 nan 0.000 0.549 7 G N -0.229 108.743 108.800 0.287 0.000 2.402 7 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.216 7 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.216 7 G C 1.574 176.419 174.900 -0.092 0.000 1.162 7 G CA 0.900 45.966 45.100 -0.056 0.000 0.777 7 G HN 0.451 nan 8.290 nan 0.000 0.539 8 E N 0.501 120.708 120.200 0.011 0.000 2.106 8 E HA -0.009 4.339 4.350 -0.003 0.000 0.192 8 E C 2.722 179.308 176.600 -0.025 0.000 0.984 8 E CA 0.880 57.276 56.400 -0.008 0.000 0.806 8 E CB -0.198 29.558 29.700 0.093 0.000 0.750 8 E HN 0.326 nan 8.360 nan 0.000 0.458 9 A N 1.184 123.959 122.820 -0.076 0.000 1.902 9 A HA -0.160 4.158 4.320 -0.003 0.000 0.217 9 A C 2.137 179.566 177.584 -0.258 0.000 1.181 9 A CA 1.255 53.053 52.037 -0.399 0.000 0.623 9 A CB -0.651 18.021 19.000 -0.547 0.000 0.818 9 A HN 0.382 nan 8.150 nan 0.000 0.443 10 L N 0.008 121.114 121.223 -0.194 0.000 2.017 10 L HA -0.220 4.118 4.340 -0.003 0.000 0.208 10 L C 2.629 179.447 176.870 -0.086 0.000 1.073 10 L CA 2.745 57.480 54.840 -0.175 0.000 0.745 10 L CB -0.729 41.205 42.059 -0.210 0.000 0.894 10 L HN 0.646 nan 8.230 nan 0.000 0.432 11 Q N -0.402 119.337 119.800 -0.101 0.000 2.061 11 Q HA -0.288 4.049 4.340 -0.003 0.000 0.204 11 Q C 2.177 178.165 176.000 -0.019 0.000 0.984 11 Q CA 2.266 58.027 55.803 -0.071 0.000 0.846 11 Q CB -0.150 28.509 28.738 -0.133 0.000 0.902 11 Q HN 0.540 nan 8.270 nan 0.000 0.421 12 K N -0.038 120.351 120.400 -0.017 0.000 2.097 12 K HA -0.071 4.247 4.320 -0.003 0.000 0.205 12 K C 2.352 179.062 176.600 0.184 0.000 1.050 12 K CA 1.133 57.493 56.287 0.123 0.000 0.938 12 K CB -0.171 32.421 32.500 0.153 0.000 0.718 12 K HN 0.107 nan 8.250 nan 0.000 0.442 13 S N 1.023 116.782 115.700 0.098 0.000 2.382 13 S HA -0.105 4.362 4.470 -0.003 0.000 0.228 13 S C 1.870 176.621 174.600 0.250 0.000 1.027 13 S CA 1.023 59.315 58.200 0.152 0.000 0.991 13 S CB -0.165 63.037 63.200 0.003 0.000 0.823 13 S HN 0.187 nan 8.310 nan 0.000 0.469 14 I N 0.832 121.530 120.570 0.212 0.000 2.286 14 I HA -0.127 4.041 4.170 -0.003 0.000 0.245 14 I C 2.579 178.815 176.117 0.199 0.000 1.104 14 I CA 1.259 62.723 61.300 0.273 0.000 1.397 14 I CB -0.317 37.804 38.000 0.201 0.000 1.072 14 I HN 0.382 nan 8.210 nan 0.000 0.417 15 M N 0.368 120.025 119.600 0.094 0.000 2.202 15 M HA -0.265 4.213 4.480 -0.003 0.000 0.262 15 M C 2.305 178.524 176.300 -0.135 0.000 1.063 15 M CA 1.806 57.069 55.300 -0.061 0.000 1.097 15 M CB -0.198 32.424 32.600 0.037 0.000 1.382 15 M HN 0.256 nan 8.290 nan 0.000 0.413 16 F N 0.804 120.739 119.950 -0.025 0.000 2.087 16 F HA -0.308 4.217 4.527 -0.003 0.000 0.299 16 F C 1.416 177.060 175.800 -0.259 0.000 1.100 16 F CA 1.869 59.854 58.000 -0.024 0.000 1.226 16 F CB -1.105 37.777 39.000 -0.196 0.000 0.983 16 F HN 0.194 nan 8.300 nan 0.000 0.479 17 Y N 0.866 120.855 120.300 -0.518 0.000 2.274 17 Y HA -0.168 4.380 4.550 -0.003 0.000 0.290 17 Y C 2.441 177.985 175.900 -0.594 0.000 1.145 17 Y CA 1.697 59.284 58.100 -0.855 0.000 1.203 17 Y CB -0.975 37.007 38.460 -0.797 0.000 0.984 17 Y HN 0.243 nan 8.280 nan 0.000 0.533 18 E N -0.563 119.397 120.200 -0.400 0.000 2.153 18 E HA -0.188 4.160 4.350 -0.003 0.000 0.194 18 E C 1.556 177.828 176.600 -0.545 0.000 0.988 18 E CA 1.270 57.359 56.400 -0.518 0.000 0.811 18 E CB -0.415 28.897 29.700 -0.646 0.000 0.746 18 E HN 0.528 nan 8.360 nan 0.000 0.466 19 F N 0.520 120.280 119.950 -0.317 0.000 2.661 19 F HA -0.042 4.483 4.527 -0.003 0.000 0.298 19 F C 2.283 177.974 175.800 -0.182 0.000 1.137 19 F CA 0.087 57.889 58.000 -0.331 0.000 1.454 19 F CB 0.277 39.150 39.000 -0.211 0.000 1.103 19 F HN -0.093 nan 8.300 nan 0.000 0.577 20 Q N 0.455 120.184 119.800 -0.119 0.000 2.392 20 Q HA 0.100 4.437 4.340 -0.003 0.000 0.203 20 Q C 0.397 176.477 176.000 0.134 0.000 0.917 20 Q CA 0.189 56.006 55.803 0.024 0.000 0.939 20 Q CB -0.017 28.548 28.738 -0.288 0.000 1.063 20 Q HN 0.367 nan 8.270 nan 0.000 0.516 21 R N 0.792 121.292 120.500 0.000 0.000 2.522 21 R HA 0.137 4.475 4.340 -0.003 0.000 0.284 21 R C 0.299 176.506 176.300 -0.155 0.000 1.032 21 R CA 0.236 56.271 56.100 -0.109 0.000 1.049 21 R CB 0.444 30.359 30.300 -0.641 0.000 0.956 21 R HN -0.088 nan 8.270 nan 0.000 0.422 22 S N 1.080 116.625 115.700 -0.259 0.000 2.681 22 S HA 0.772 5.240 4.470 -0.003 0.000 0.299 22 S C 0.163 174.764 174.600 0.002 0.000 1.113 22 S CA 0.387 58.331 58.200 -0.427 0.000 1.013 22 S CB 1.548 64.135 63.200 -1.021 0.000 1.076 22 S HN 0.905 nan 8.310 nan 0.000 0.534 23 G N 2.326 111.131 108.800 0.007 0.000 2.512 23 G HA2 -0.121 3.836 3.960 -0.003 0.000 0.210 23 G HA3 -0.121 3.836 3.960 -0.003 0.000 0.210 23 G C -1.030 173.929 174.900 0.098 0.000 1.295 23 G CA -0.136 44.987 45.100 0.037 0.000 0.934 23 G HN 0.808 nan 8.290 nan 0.000 0.554 24 D N 1.338 121.788 120.400 0.083 0.000 2.374 24 D HA 0.425 5.063 4.640 -0.003 0.000 0.240 24 D C 1.105 177.531 176.300 0.210 0.000 1.229 24 D CA -0.100 53.952 54.000 0.086 0.000 0.895 24 D CB -0.192 40.619 40.800 0.018 0.000 1.046 24 D HN 0.532 nan 8.370 nan 0.000 0.498 25 L N 4.688 125.997 121.223 0.144 0.000 2.426 25 L HA 0.283 4.621 4.340 -0.003 0.000 0.271 25 L C -1.598 175.317 176.870 0.075 0.000 1.169 25 L CA -1.722 53.174 54.840 0.094 0.000 0.836 25 L CB 0.166 42.197 42.059 -0.048 0.000 1.112 25 L HN 0.251 nan 8.230 nan 0.000 0.465 26 P HA 0.019 nan 4.420 nan 0.000 0.267 26 P C 0.147 177.453 177.300 0.011 0.000 1.200 26 P CA -0.144 62.988 63.100 0.053 0.000 0.772 26 P CB 0.772 32.498 31.700 0.044 0.000 0.855 27 A N 2.350 125.180 122.820 0.016 0.000 2.015 27 A HA -0.161 4.157 4.320 -0.003 0.000 0.219 27 A C 1.317 178.904 177.584 0.005 0.000 1.163 27 A CA 1.725 53.767 52.037 0.010 0.000 0.646 27 A CB -1.229 17.778 19.000 0.012 0.000 0.806 27 A HN 0.712 nan 8.150 nan 0.000 0.448 28 D N 0.125 120.528 120.400 0.005 0.000 2.324 28 D HA 0.041 4.679 4.640 -0.003 0.000 0.235 28 D C 0.626 176.924 176.300 -0.004 0.000 1.095 28 D CA 0.025 54.030 54.000 0.007 0.000 0.871 28 D CB -0.413 40.395 40.800 0.014 0.000 0.906 28 D HN 0.604 nan 8.370 nan 0.000 0.522 29 K N 1.177 121.558 120.400 -0.032 0.000 2.436 29 K HA 0.033 4.351 4.320 -0.003 0.000 0.275 29 K C 0.334 176.901 176.600 -0.056 0.000 0.999 29 K CA -0.557 55.685 56.287 -0.074 0.000 0.980 29 K CB 0.612 33.037 32.500 -0.125 0.000 0.919 29 K HN 0.158 nan 8.250 nan 0.000 0.484 30 R N 1.113 121.565 120.500 -0.080 0.000 3.179 30 R HA 0.143 4.481 4.340 -0.003 0.000 0.317 30 R C -1.290 174.985 176.300 -0.042 0.000 1.331 30 R CA -0.530 55.533 56.100 -0.061 0.000 1.184 30 R CB -0.560 29.692 30.300 -0.081 0.000 1.408 30 R HN 0.849 nan 8.270 nan 0.000 0.598 31 D N -0.425 119.957 120.400 -0.030 0.000 2.583 31 D HA 0.092 4.730 4.640 -0.003 0.000 0.248 31 D C -0.293 176.036 176.300 0.049 0.000 1.209 31 D CA -1.043 52.977 54.000 0.033 0.000 0.848 31 D CB 0.804 41.541 40.800 -0.104 0.000 1.431 31 D HN 0.028 nan 8.370 nan 0.000 0.436 32 N N 0.366 119.190 118.700 0.208 0.000 2.291 32 N HA 0.094 4.832 4.740 -0.003 0.000 0.244 32 N C -0.306 175.415 175.510 0.352 0.000 1.216 32 N CA -0.675 52.526 53.050 0.252 0.000 0.879 32 N CB -0.159 38.511 38.487 0.305 0.000 1.167 32 N HN 0.795 nan 8.380 nan 0.000 0.515 33 W N -0.704 120.611 121.300 0.026 0.000 2.324 33 W HA 0.508 5.166 4.660 -0.003 0.000 0.316 33 W C -0.579 175.808 176.519 -0.219 0.000 0.927 33 W CA -0.424 56.782 57.345 -0.232 0.000 1.438 33 W CB 0.092 29.061 29.460 -0.819 0.000 1.085 33 W HN -0.191 nan 8.180 nan 0.000 0.532 34 R N 1.902 122.211 120.500 -0.318 0.000 2.589 34 R HA 0.483 4.821 4.340 -0.003 0.000 0.293 34 R C -0.836 175.401 176.300 -0.105 0.000 0.963 34 R CA -0.196 55.768 56.100 -0.227 0.000 0.905 34 R CB 2.219 32.303 30.300 -0.361 0.000 1.144 34 R HN -0.091 nan 8.270 nan 0.000 0.459 35 D N -0.273 120.104 120.400 -0.038 0.000 2.798 35 D HA 0.192 4.830 4.640 -0.003 0.000 0.308 35 D C -1.081 175.224 176.300 0.009 0.000 1.187 35 D CA -0.502 53.492 54.000 -0.009 0.000 1.033 35 D CB 1.493 42.305 40.800 0.019 0.000 1.445 35 D HN 0.218 nan 8.370 nan 0.000 0.550 36 D N 0.323 120.733 120.400 0.017 0.000 2.525 36 D HA 0.288 4.926 4.640 -0.003 0.000 0.235 36 D C -0.057 176.259 176.300 0.027 0.000 1.137 36 D CA 0.816 54.831 54.000 0.025 0.000 0.868 36 D CB 0.388 41.197 40.800 0.016 0.000 1.180 36 D HN 0.330 nan 8.370 nan 0.000 0.465 37 S N -1.023 114.703 115.700 0.043 0.000 2.565 37 S HA 0.580 5.048 4.470 -0.003 0.000 0.269 37 S C 0.550 175.189 174.600 0.065 0.000 1.153 37 S CA -0.447 57.784 58.200 0.052 0.000 0.835 37 S CB 1.616 64.879 63.200 0.105 0.000 1.122 37 S HN 0.830 nan 8.310 nan 0.000 0.462 38 G N 1.203 110.029 108.800 0.042 0.000 2.283 38 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.280 38 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.280 38 G C 0.711 175.596 174.900 -0.025 0.000 1.029 38 G CA 0.562 45.677 45.100 0.025 0.000 0.840 38 G HN 0.714 nan 8.290 nan 0.000 0.505 39 M N -1.004 118.575 119.600 -0.035 0.000 2.549 39 M HA 0.038 4.516 4.480 -0.003 0.000 0.260 39 M C 2.030 178.291 176.300 -0.065 0.000 1.076 39 M CA 1.331 56.602 55.300 -0.047 0.000 1.090 39 M CB -0.474 32.102 32.600 -0.040 0.000 1.418 39 M HN 0.413 nan 8.290 nan 0.000 0.486 40 K N -0.116 120.240 120.400 -0.074 0.000 2.399 40 K HA 0.089 4.407 4.320 -0.003 0.000 0.204 40 K C -0.470 176.070 176.600 -0.100 0.000 1.023 40 K CA -0.264 55.970 56.287 -0.087 0.000 1.127 40 K CB 0.436 32.881 32.500 -0.091 0.000 0.856 40 K HN 0.120 nan 8.250 nan 0.000 0.514 41 D N 1.280 121.625 120.400 -0.092 0.000 2.472 41 D HA 0.035 4.673 4.640 -0.003 0.000 0.248 41 D C 1.249 177.466 176.300 -0.139 0.000 1.174 41 D CA 1.314 55.253 54.000 -0.101 0.000 0.883 41 D CB 0.853 41.609 40.800 -0.072 0.000 1.149 41 D HN 0.433 nan 8.370 nan 0.000 0.488 42 G N 1.833 110.522 108.800 -0.185 0.000 2.194 42 G HA2 -0.353 3.604 3.960 -0.003 0.000 0.236 42 G HA3 -0.353 3.604 3.960 -0.003 0.000 0.236 42 G C 1.336 176.099 174.900 -0.228 0.000 0.987 42 G CA 0.734 45.674 45.100 -0.266 0.000 0.635 42 G HN 0.588 nan 8.290 nan 0.000 0.520 43 S N 1.302 116.900 115.700 -0.170 0.000 2.419 43 S HA -0.133 4.335 4.470 -0.003 0.000 0.233 43 S C 1.921 176.439 174.600 -0.136 0.000 1.016 43 S CA 1.823 59.940 58.200 -0.139 0.000 0.974 43 S CB -0.352 62.780 63.200 -0.113 0.000 0.786 43 S HN 0.779 nan 8.310 nan 0.000 0.492 44 D N 2.221 122.528 120.400 -0.155 0.000 2.264 44 D HA -0.101 4.537 4.640 -0.003 0.000 0.208 44 D C 1.714 177.932 176.300 -0.137 0.000 0.966 44 D CA 1.363 55.277 54.000 -0.144 0.000 0.864 44 D CB -0.496 40.203 40.800 -0.168 0.000 0.933 44 D HN 0.655 nan 8.370 nan 0.000 0.499 45 V N -4.539 115.272 119.914 -0.171 0.000 3.477 45 V HA 0.575 4.693 4.120 -0.003 0.000 0.297 45 V C 1.410 177.427 176.094 -0.128 0.000 1.433 45 V CA 0.146 62.361 62.300 -0.140 0.000 1.052 45 V CB -0.121 31.601 31.823 -0.169 0.000 0.895 45 V HN 0.276 nan 8.190 nan 0.000 0.438 46 G N 0.578 109.297 108.800 -0.135 0.000 2.176 46 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.252 46 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.252 46 G C -0.070 174.753 174.900 -0.128 0.000 1.024 46 G CA 0.324 45.359 45.100 -0.109 0.000 0.755 46 G HN 1.008 nan 8.290 nan 0.000 0.507 47 V N 0.013 119.807 119.914 -0.200 0.000 2.604 47 V HA 0.524 4.642 4.120 -0.003 0.000 0.305 47 V C -0.105 175.862 176.094 -0.212 0.000 1.043 47 V CA -0.897 61.274 62.300 -0.215 0.000 0.888 47 V CB 2.030 33.651 31.823 -0.337 0.000 0.995 47 V HN 0.313 nan 8.190 nan 0.000 0.429 48 D N 3.950 124.253 120.400 -0.162 0.000 2.344 48 D HA 0.199 4.837 4.640 -0.003 0.000 0.253 48 D C 0.237 176.439 176.300 -0.163 0.000 1.255 48 D CA 0.294 54.206 54.000 -0.147 0.000 0.894 48 D CB 0.651 41.378 40.800 -0.121 0.000 1.067 48 D HN 0.488 nan 8.370 nan 0.000 0.492 49 L N 3.524 124.653 121.223 -0.156 0.000 3.066 49 L HA 0.135 4.473 4.340 -0.003 0.000 0.265 49 L C 0.856 177.733 176.870 0.012 0.000 1.232 49 L CA -0.376 54.405 54.840 -0.099 0.000 1.031 49 L CB 0.107 42.075 42.059 -0.150 0.000 1.379 49 L HN 0.382 nan 8.230 nan 0.000 0.563 50 T N -1.951 112.562 114.554 -0.069 0.000 2.898 50 T HA 0.621 4.969 4.350 -0.003 0.000 0.301 50 T C 0.670 175.273 174.700 -0.162 0.000 1.049 50 T CA 0.414 62.453 62.100 -0.103 0.000 1.095 50 T CB 2.000 70.800 68.868 -0.113 0.000 0.976 50 T HN 0.442 nan 8.240 nan 0.000 0.539 51 G N 0.186 108.831 108.800 -0.258 0.000 2.447 51 G HA2 0.448 4.405 3.960 -0.003 0.000 0.220 51 G HA3 0.448 4.405 3.960 -0.003 0.000 0.220 51 G C 0.244 174.751 174.900 -0.654 0.000 1.261 51 G CA 0.035 44.862 45.100 -0.456 0.000 1.000 51 G HN 2.643 nan 8.290 nan 0.000 0.515 52 G N -2.245 106.062 108.800 -0.821 0.000 2.750 52 G HA2 0.158 4.116 3.960 -0.003 0.000 0.228 52 G HA3 0.158 4.116 3.960 -0.003 0.000 0.228 52 G C -0.164 174.515 174.900 -0.368 0.000 1.367 52 G CA 0.517 45.064 45.100 -0.922 0.000 0.871 52 G HN 1.745 nan 8.290 nan 0.000 0.560 53 W N -0.871 120.287 121.300 -0.237 0.000 2.666 53 W HA 0.613 5.271 4.660 -0.003 0.000 0.334 53 W C -0.388 176.033 176.519 -0.163 0.000 1.051 53 W CA -1.462 55.791 57.345 -0.153 0.000 1.224 53 W CB 0.966 30.450 29.460 0.040 0.000 1.405 53 W HN 0.467 nan 8.180 nan 0.000 0.513 54 Y N 1.335 121.795 120.300 0.267 0.000 2.497 54 Y HA -0.087 4.461 4.550 -0.003 0.000 0.334 54 Y C 1.630 177.659 175.900 0.215 0.000 1.199 54 Y CA 0.311 58.520 58.100 0.182 0.000 1.425 54 Y CB 0.230 38.804 38.460 0.190 0.000 1.291 54 Y HN 0.425 nan 8.280 nan 0.000 0.562 55 D N 1.320 121.949 120.400 0.383 0.000 2.078 55 D HA -0.069 4.569 4.640 -0.003 0.000 0.193 55 D C 0.990 177.470 176.300 0.300 0.000 0.990 55 D CA 2.071 56.286 54.000 0.358 0.000 0.827 55 D CB 0.299 41.390 40.800 0.486 0.000 0.975 55 D HN 0.631 nan 8.370 nan 0.000 0.451 56 A N -1.475 121.501 122.820 0.260 0.000 3.102 56 A HA 0.585 4.902 4.320 -0.003 0.000 0.183 56 A C 1.466 179.144 177.584 0.157 0.000 0.985 56 A CA 0.159 52.324 52.037 0.215 0.000 1.237 56 A CB -0.286 18.818 19.000 0.174 0.000 1.856 56 A HN 0.151 nan 8.150 nan 0.000 0.670 57 G N 0.655 109.508 108.800 0.089 0.000 3.181 57 G HA2 0.353 4.311 3.960 -0.003 0.000 0.219 57 G HA3 0.353 4.311 3.960 -0.003 0.000 0.219 57 G C 0.024 174.608 174.900 -0.526 0.000 1.182 57 G CA 0.992 45.991 45.100 -0.168 0.000 0.791 57 G HN 0.742 nan 8.290 nan 0.000 0.537 58 D N -1.720 118.452 120.400 -0.381 0.000 2.616 58 D HA 0.287 4.925 4.640 -0.003 0.000 0.260 58 D C -0.165 175.738 176.300 -0.661 0.000 1.158 58 D CA -0.992 52.699 54.000 -0.514 0.000 1.085 58 D CB 0.440 41.208 40.800 -0.053 0.000 1.222 58 D HN 0.189 nan 8.370 nan 0.000 0.626 59 H N -1.680 117.300 119.070 -0.151 0.000 2.662 59 H HA 0.410 4.964 4.556 -0.004 0.000 0.268 59 H C -0.443 174.887 175.328 0.003 0.000 1.152 59 H CA -0.514 55.334 56.048 -0.335 0.000 1.072 59 H CB 0.880 30.279 29.762 -0.605 0.000 1.660 59 H HN -0.048 nan 8.280 nan 0.000 0.584 60 V N 1.387 121.315 119.914 0.024 0.000 2.732 60 V HA 0.094 4.212 4.120 -0.003 0.000 0.297 60 V C 0.332 176.345 176.094 -0.134 0.000 1.060 60 V CA -0.461 61.700 62.300 -0.231 0.000 1.038 60 V CB 1.530 32.860 31.823 -0.823 0.000 1.003 60 V HN 0.303 nan 8.190 nan 0.000 0.481 61 K N 4.013 124.314 120.400 -0.165 0.000 2.299 61 K HA 0.435 4.753 4.320 -0.003 0.000 0.268 61 K C -1.302 175.283 176.600 -0.024 0.000 1.075 61 K CA -0.043 56.221 56.287 -0.038 0.000 0.936 61 K CB 0.479 32.928 32.500 -0.085 0.000 1.228 61 K HN 0.427 nan 8.250 nan 0.000 0.454 62 F N 2.202 122.257 119.950 0.174 0.000 2.313 62 F HA 0.230 4.755 4.527 -0.004 0.000 0.369 62 F C 1.222 177.151 175.800 0.216 0.000 1.109 62 F CA -0.701 57.393 58.000 0.157 0.000 1.132 62 F CB 0.669 39.644 39.000 -0.041 0.000 1.291 62 F HN 0.530 nan 8.300 nan 0.000 0.496 63 N N 1.957 120.985 118.700 0.546 0.000 2.364 63 N HA -0.179 4.559 4.740 -0.003 0.000 0.183 63 N C 1.853 177.593 175.510 0.383 0.000 1.022 63 N CA 0.417 53.806 53.050 0.564 0.000 0.883 63 N CB 0.181 39.029 38.487 0.601 0.000 0.965 63 N HN 0.453 nan 8.380 nan 0.000 0.438 64 L N 2.631 124.039 121.223 0.308 0.000 1.988 64 L HA -0.007 4.331 4.340 -0.003 0.000 0.207 64 L C -1.006 175.992 176.870 0.213 0.000 1.071 64 L CA 1.898 56.863 54.840 0.208 0.000 0.744 64 L CB -1.267 40.916 42.059 0.206 0.000 0.893 64 L HN 0.024 nan 8.230 nan 0.000 0.433 65 P HA -0.191 nan 4.420 nan 0.000 0.221 65 P C 2.031 179.550 177.300 0.366 0.000 1.150 65 P CA 1.584 64.718 63.100 0.056 0.000 0.800 65 P CB -0.202 31.144 31.700 -0.591 0.000 0.787 66 M N 0.823 120.658 119.600 0.392 0.000 2.117 66 M HA -0.129 4.349 4.480 -0.003 0.000 0.262 66 M C 2.163 178.905 176.300 0.738 0.000 1.065 66 M CA 2.505 58.184 55.300 0.631 0.000 1.114 66 M CB -0.324 32.683 32.600 0.677 0.000 1.361 66 M HN 0.009 nan 8.290 nan 0.000 0.408 67 S N -0.738 115.290 115.700 0.547 0.000 2.406 67 S HA -0.186 4.282 4.470 -0.003 0.000 0.228 67 S C 1.805 176.611 174.600 0.344 0.000 1.020 67 S CA 0.859 59.213 58.200 0.257 0.000 0.965 67 S CB -1.100 61.904 63.200 -0.327 0.000 0.798 67 S HN 0.686 nan 8.310 nan 0.000 0.488 68 Y N 3.171 123.655 120.300 0.307 0.000 2.128 68 Y HA -0.162 4.386 4.550 -0.004 0.000 0.284 68 Y C 2.392 178.519 175.900 0.379 0.000 1.154 68 Y CA 2.064 60.372 58.100 0.346 0.000 1.149 68 Y CB -1.150 37.518 38.460 0.348 0.000 0.976 68 Y HN 0.247 nan 8.280 nan 0.000 0.505 69 T N 0.105 114.888 114.554 0.381 0.000 2.622 69 T HA -0.238 4.110 4.350 -0.003 0.000 0.266 69 T C 2.101 176.924 174.700 0.205 0.000 1.047 69 T CA 2.425 64.691 62.100 0.277 0.000 1.159 69 T CB -0.770 68.372 68.868 0.458 0.000 0.863 69 T HN 0.621 nan 8.240 nan 0.000 0.422 70 S N 2.045 117.977 115.700 0.386 0.000 2.399 70 S HA 0.033 4.501 4.470 -0.003 0.000 0.231 70 S C 2.417 177.090 174.600 0.122 0.000 1.022 70 S CA 0.887 59.266 58.200 0.299 0.000 0.983 70 S CB -0.644 62.759 63.200 0.339 0.000 0.803 70 S HN 0.521 nan 8.310 nan 0.000 0.480 71 A N 2.301 125.179 122.820 0.096 0.000 1.902 71 A HA 0.062 4.380 4.320 -0.003 0.000 0.217 71 A C 2.324 179.945 177.584 0.062 0.000 1.181 71 A CA 1.630 53.637 52.037 -0.050 0.000 0.623 71 A CB -0.622 18.439 19.000 0.103 0.000 0.818 71 A HN 0.460 nan 8.150 nan 0.000 0.443 72 M N -0.441 119.232 119.600 0.122 0.000 2.175 72 M HA -0.015 4.463 4.480 -0.003 0.000 0.264 72 M C 2.133 178.506 176.300 0.122 0.000 1.063 72 M CA 1.176 56.604 55.300 0.213 0.000 1.119 72 M CB -1.292 31.271 32.600 -0.060 0.000 1.377 72 M HN 0.397 nan 8.290 nan 0.000 0.415 73 L N -0.395 120.846 121.223 0.031 0.000 2.056 73 L HA -0.143 4.195 4.340 -0.003 0.000 0.207 73 L C 2.734 179.614 176.870 0.017 0.000 1.078 73 L CA 1.139 55.971 54.840 -0.012 0.000 0.749 73 L CB -0.962 41.074 42.059 -0.039 0.000 0.901 73 L HN 0.246 nan 8.230 nan 0.000 0.433 74 A N -0.597 122.236 122.820 0.022 0.000 1.902 74 A HA -0.258 4.060 4.320 -0.003 0.000 0.217 74 A C 2.046 179.715 177.584 0.141 0.000 1.181 74 A CA 1.312 53.348 52.037 -0.002 0.000 0.623 74 A CB -0.974 17.941 19.000 -0.142 0.000 0.818 74 A HN 0.624 nan 8.150 nan 0.000 0.443 75 W N 1.135 122.414 121.300 -0.035 0.000 2.338 75 W HA -0.173 4.485 4.660 -0.003 0.000 0.304 75 W C 2.627 179.446 176.519 0.499 0.000 1.212 75 W CA 1.380 58.923 57.345 0.330 0.000 1.264 75 W CB -0.927 28.872 29.460 0.565 0.000 1.142 75 W HN 0.346 nan 8.180 nan 0.000 0.512 76 S N -0.040 115.885 115.700 0.375 0.000 2.368 76 S HA -0.212 4.256 4.470 -0.003 0.000 0.225 76 S C 1.968 176.784 174.600 0.359 0.000 1.030 76 S CA 1.557 59.908 58.200 0.251 0.000 0.999 76 S CB -0.742 62.455 63.200 -0.005 0.000 0.844 76 S HN 0.176 nan 8.310 nan 0.000 0.459 77 L N 0.765 122.104 121.223 0.193 0.000 2.131 77 L HA 0.033 4.371 4.340 -0.003 0.000 0.210 77 L C 2.008 179.034 176.870 0.261 0.000 1.092 77 L CA 1.932 56.824 54.840 0.086 0.000 0.759 77 L CB -1.173 40.800 42.059 -0.144 0.000 0.903 77 L HN 0.575 nan 8.230 nan 0.000 0.435 78 Y N 0.073 120.521 120.300 0.247 0.000 2.242 78 Y HA -0.146 4.402 4.550 -0.003 0.000 0.291 78 Y C 2.286 178.375 175.900 0.314 0.000 1.137 78 Y CA 1.861 60.143 58.100 0.303 0.000 1.181 78 Y CB 0.040 38.788 38.460 0.480 0.000 0.989 78 Y HN 0.273 nan 8.280 nan 0.000 0.527 79 E N -0.437 119.975 120.200 0.353 0.000 2.170 79 E HA -0.071 4.277 4.350 -0.003 0.000 0.191 79 E C 0.163 176.844 176.600 0.135 0.000 0.981 79 E CA 1.072 57.579 56.400 0.178 0.000 0.830 79 E CB 0.074 29.938 29.700 0.273 0.000 0.775 79 E HN 0.581 nan 8.360 nan 0.000 0.470 80 D N 0.353 120.888 120.400 0.224 0.000 2.945 80 D HA 0.050 4.688 4.640 -0.003 0.000 0.366 80 D C 0.989 177.453 176.300 0.274 0.000 1.352 80 D CA -0.077 54.044 54.000 0.201 0.000 0.810 80 D CB 0.752 41.655 40.800 0.171 0.000 1.170 80 D HN 0.018 nan 8.370 nan 0.000 0.461 81 K N 1.455 121.996 120.400 0.234 0.000 2.113 81 K HA -0.197 4.121 4.320 -0.003 0.000 0.208 81 K C 1.566 178.289 176.600 0.204 0.000 1.047 81 K CA 1.789 58.220 56.287 0.240 0.000 0.928 81 K CB 0.257 32.830 32.500 0.123 0.000 0.716 81 K HN 0.097 nan 8.250 nan 0.000 0.446 82 D N 0.345 120.825 120.400 0.134 0.000 2.182 82 D HA -0.188 4.450 4.640 -0.003 0.000 0.201 82 D C 1.629 178.001 176.300 0.120 0.000 0.986 82 D CA 1.474 55.537 54.000 0.105 0.000 0.847 82 D CB -0.264 40.578 40.800 0.070 0.000 0.942 82 D HN 0.307 nan 8.370 nan 0.000 0.467 83 A N -0.192 122.689 122.820 0.102 0.000 1.897 83 A HA -0.086 4.232 4.320 -0.003 0.000 0.215 83 A C 2.099 179.673 177.584 -0.017 0.000 1.181 83 A CA 0.896 52.989 52.037 0.092 0.000 0.620 83 A CB -1.017 17.967 19.000 -0.026 0.000 0.821 83 A HN 0.240 nan 8.150 nan 0.000 0.443 84 Y N 0.761 121.113 120.300 0.086 0.000 2.200 84 Y HA -0.180 4.368 4.550 -0.003 0.000 0.290 84 Y C 2.270 178.192 175.900 0.036 0.000 1.137 84 Y CA 1.494 59.614 58.100 0.033 0.000 1.163 84 Y CB -0.333 38.143 38.460 0.027 0.000 0.988 84 Y HN 0.291 nan 8.280 nan 0.000 0.518 85 D N 0.125 120.639 120.400 0.189 0.000 2.097 85 D HA -0.146 4.492 4.640 -0.003 0.000 0.195 85 D C 1.928 178.295 176.300 0.112 0.000 0.989 85 D CA 1.390 55.463 54.000 0.123 0.000 0.827 85 D CB -0.248 40.612 40.800 0.100 0.000 0.966 85 D HN 0.314 nan 8.370 nan 0.000 0.456 86 K N 0.512 120.997 120.400 0.142 0.000 2.097 86 K HA -0.063 4.254 4.320 -0.003 0.000 0.206 86 K C 2.124 178.830 176.600 0.177 0.000 1.049 86 K CA 1.327 57.723 56.287 0.181 0.000 0.933 86 K CB -0.070 32.579 32.500 0.248 0.000 0.717 86 K HN 0.120 nan 8.250 nan 0.000 0.442 87 S N -0.438 115.293 115.700 0.052 0.000 2.522 87 S HA 0.068 4.536 4.470 -0.003 0.000 0.227 87 S C 1.442 176.023 174.600 -0.032 0.000 0.986 87 S CA 0.428 58.515 58.200 -0.188 0.000 0.929 87 S CB 0.116 62.930 63.200 -0.644 0.000 0.769 87 S HN 0.446 nan 8.310 nan 0.000 0.529 88 G N 1.213 110.045 108.800 0.052 0.000 2.153 88 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.252 88 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.252 88 G C 0.597 175.593 174.900 0.160 0.000 0.994 88 G CA 0.397 45.553 45.100 0.093 0.000 0.698 88 G HN 0.504 nan 8.290 nan 0.000 0.521 89 Q N -0.328 119.578 119.800 0.177 0.000 2.282 89 Q HA 0.138 4.476 4.340 -0.003 0.000 0.206 89 Q C 2.268 178.431 176.000 0.272 0.000 0.878 89 Q CA 0.985 56.978 55.803 0.316 0.000 0.944 89 Q CB -0.178 28.715 28.738 0.260 0.000 1.100 89 Q HN 0.532 nan 8.270 nan 0.000 0.509 90 T N 1.381 116.033 114.554 0.164 0.000 2.699 90 T HA -0.225 4.123 4.350 -0.003 0.000 0.268 90 T C 2.214 176.871 174.700 -0.072 0.000 1.036 90 T CA 2.564 64.689 62.100 0.042 0.000 1.147 90 T CB -0.092 68.792 68.868 0.026 0.000 0.862 90 T HN 0.543 nan 8.240 nan 0.000 0.446 91 K N 0.651 120.960 120.400 -0.152 0.000 2.057 91 K HA -0.111 4.207 4.320 -0.003 0.000 0.207 91 K C 1.968 178.428 176.600 -0.233 0.000 1.049 91 K CA 1.772 57.900 56.287 -0.266 0.000 0.931 91 K CB -1.569 30.665 32.500 -0.443 0.000 0.714 91 K HN 0.681 nan 8.250 nan 0.000 0.440 92 Y N -0.256 120.054 120.300 0.017 0.000 2.200 92 Y HA 0.036 4.584 4.550 -0.003 0.000 0.290 92 Y C 2.354 178.271 175.900 0.030 0.000 1.137 92 Y CA 1.151 59.267 58.100 0.026 0.000 1.163 92 Y CB -0.203 38.280 38.460 0.038 0.000 0.988 92 Y HN 0.224 nan 8.280 nan 0.000 0.518 93 I N -0.311 120.340 120.570 0.135 0.000 2.439 93 I HA -0.287 3.881 4.170 -0.003 0.000 0.251 93 I C 1.979 178.100 176.117 0.007 0.000 1.139 93 I CA 1.261 62.575 61.300 0.022 0.000 1.438 93 I CB -0.010 37.864 38.000 -0.210 0.000 1.085 93 I HN 0.278 nan 8.210 nan 0.000 0.427 94 M N -0.021 119.555 119.600 -0.038 0.000 2.175 94 M HA -0.184 4.294 4.480 -0.003 0.000 0.264 94 M C 1.575 178.005 176.300 0.217 0.000 1.063 94 M CA 1.470 56.768 55.300 -0.003 0.000 1.119 94 M CB -0.445 32.016 32.600 -0.231 0.000 1.377 94 M HN 0.150 nan 8.290 nan 0.000 0.415 95 D N 0.311 120.799 120.400 0.147 0.000 2.144 95 D HA -0.083 4.555 4.640 -0.003 0.000 0.200 95 D C 2.019 178.460 176.300 0.235 0.000 0.978 95 D CA 1.511 55.615 54.000 0.174 0.000 0.833 95 D CB -0.531 40.339 40.800 0.117 0.000 0.961 95 D HN 0.410 nan 8.370 nan 0.000 0.470 96 G N 0.850 109.799 108.800 0.247 0.000 2.433 96 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.216 96 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.216 96 G C 1.801 176.900 174.900 0.332 0.000 1.186 96 G CA 0.363 45.691 45.100 0.381 0.000 0.779 96 G HN 0.262 nan 8.290 nan 0.000 0.543 97 I N 0.506 121.232 120.570 0.259 0.000 2.208 97 I HA -0.195 3.973 4.170 -0.003 0.000 0.245 97 I C 2.710 178.909 176.117 0.136 0.000 1.097 97 I CA 1.599 63.029 61.300 0.217 0.000 1.363 97 I CB -0.140 38.030 38.000 0.284 0.000 1.051 97 I HN 0.163 nan 8.210 nan 0.000 0.413 98 K N 0.383 120.887 120.400 0.174 0.000 2.097 98 K HA -0.228 4.090 4.320 -0.003 0.000 0.205 98 K C 2.242 178.768 176.600 -0.122 0.000 1.050 98 K CA 1.153 57.417 56.287 -0.038 0.000 0.938 98 K CB -0.258 32.148 32.500 -0.157 0.000 0.718 98 K HN 0.422 nan 8.250 nan 0.000 0.442 99 W N 1.304 122.459 121.300 -0.240 0.000 2.335 99 W HA -0.254 4.404 4.660 -0.003 0.000 0.311 99 W C 1.810 177.944 176.519 -0.642 0.000 1.213 99 W CA 2.158 59.271 57.345 -0.387 0.000 1.274 99 W CB -0.318 28.930 29.460 -0.353 0.000 1.148 99 W HN 0.230 nan 8.180 nan 0.000 0.498 100 A N 0.728 123.118 122.820 -0.717 0.000 1.873 100 A HA -0.232 4.086 4.320 -0.003 0.000 0.215 100 A C 1.824 178.866 177.584 -0.903 0.000 1.186 100 A CA 1.692 53.097 52.037 -1.052 0.000 0.616 100 A CB -1.207 17.163 19.000 -1.050 0.000 0.823 100 A HN 0.363 nan 8.150 nan 0.000 0.442 101 N N 0.260 118.715 118.700 -0.408 0.000 2.244 101 N HA -0.126 4.612 4.740 -0.003 0.000 0.183 101 N C 0.889 176.287 175.510 -0.186 0.000 1.016 101 N CA 1.383 54.342 53.050 -0.152 0.000 0.866 101 N CB -0.340 38.154 38.487 0.011 0.000 0.980 101 N HN 0.402 nan 8.380 nan 0.000 0.430 102 D N 0.193 120.443 120.400 -0.251 0.000 2.144 102 D HA -0.161 4.476 4.640 -0.003 0.000 0.199 102 D C 1.762 177.870 176.300 -0.320 0.000 0.984 102 D CA 0.718 54.562 54.000 -0.261 0.000 0.834 102 D CB -0.324 40.247 40.800 -0.381 0.000 0.955 102 D HN 0.369 nan 8.370 nan 0.000 0.465 103 Y N 0.536 120.482 120.300 -0.589 0.000 2.200 103 Y HA -0.196 4.352 4.550 -0.003 0.000 0.290 103 Y C 1.875 177.597 175.900 -0.297 0.000 1.137 103 Y CA 1.292 59.071 58.100 -0.535 0.000 1.163 103 Y CB -0.494 37.546 38.460 -0.700 0.000 0.988 103 Y HN -0.189 nan 8.280 nan 0.000 0.518 104 F N 0.282 120.064 119.950 -0.281 0.000 2.171 104 F HA -0.188 4.337 4.527 -0.003 0.000 0.300 104 F C 2.323 177.994 175.800 -0.216 0.000 1.090 104 F CA 1.077 58.941 58.000 -0.226 0.000 1.293 104 F CB -1.150 37.824 39.000 -0.044 0.000 1.013 104 F HN 0.098 nan 8.300 nan 0.000 0.486 105 I N -0.046 120.439 120.570 -0.142 0.000 2.226 105 I HA -0.307 3.861 4.170 -0.003 0.000 0.245 105 I C 2.314 178.234 176.117 -0.328 0.000 1.100 105 I CA 1.377 62.436 61.300 -0.401 0.000 1.374 105 I CB -0.432 37.297 38.000 -0.452 0.000 1.057 105 I HN 0.073 nan 8.210 nan 0.000 0.413 106 K N -0.057 120.182 120.400 -0.268 0.000 2.147 106 K HA -0.152 4.166 4.320 -0.003 0.000 0.205 106 K C 2.047 178.547 176.600 -0.167 0.000 1.049 106 K CA 1.308 57.465 56.287 -0.216 0.000 0.936 106 K CB -0.278 32.084 32.500 -0.230 0.000 0.722 106 K HN 0.399 nan 8.250 nan 0.000 0.446 107 C N 1.043 120.220 119.300 -0.206 0.000 2.472 107 C HA -0.015 4.443 4.460 -0.003 0.000 0.278 107 C C 1.196 176.294 174.990 0.180 0.000 1.447 107 C CA 0.057 59.020 59.018 -0.092 0.000 1.773 107 C CB -1.348 26.214 27.740 -0.297 0.000 1.793 107 C HN 0.413 nan 8.230 nan 0.000 0.544 108 N N 0.951 119.764 118.700 0.188 0.000 2.990 108 N HA 0.108 4.845 4.740 -0.003 0.000 0.288 108 N C -1.741 173.886 175.510 0.195 0.000 1.624 108 N CA -0.960 52.251 53.050 0.268 0.000 0.961 108 N CB 0.892 39.569 38.487 0.316 0.000 1.259 108 N HN 0.269 nan 8.380 nan 0.000 0.489 109 P HA -0.021 nan 4.420 nan 0.000 0.223 109 P C 0.300 177.670 177.300 0.117 0.000 1.151 109 P CA 1.015 64.187 63.100 0.120 0.000 0.787 109 P CB 0.460 32.229 31.700 0.115 0.000 0.788 110 T N -1.193 113.432 114.554 0.118 0.000 2.932 110 T HA 0.466 4.814 4.350 -0.003 0.000 0.318 110 T C -3.112 171.629 174.700 0.068 0.000 1.265 110 T CA -2.066 60.081 62.100 0.078 0.000 1.036 110 T CB 1.387 70.290 68.868 0.059 0.000 1.209 110 T HN -0.347 nan 8.240 nan 0.000 0.484 111 P HA 0.294 nan 4.420 nan 0.000 0.262 111 P C 0.824 178.136 177.300 0.021 0.000 1.182 111 P CA 1.405 64.517 63.100 0.020 0.000 0.761 111 P CB 0.325 32.024 31.700 -0.001 0.000 0.795 112 G N 1.281 110.094 108.800 0.021 0.000 2.175 112 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.244 112 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.244 112 G C -0.045 174.862 174.900 0.013 0.000 0.982 112 G CA -0.181 44.925 45.100 0.010 0.000 0.641 112 G HN 0.540 nan 8.290 nan 0.000 0.527 113 V N 0.497 120.430 119.914 0.031 0.000 2.495 113 V HA 0.724 4.842 4.120 -0.003 0.000 0.298 113 V C -0.753 175.381 176.094 0.065 0.000 1.031 113 V CA -0.901 61.394 62.300 -0.009 0.000 0.871 113 V CB 1.844 33.644 31.823 -0.038 0.000 0.988 113 V HN 0.437 nan 8.190 nan 0.000 0.432 114 Y N 4.928 125.132 120.300 -0.160 0.000 2.332 114 Y HA 0.556 5.104 4.550 -0.003 0.000 0.325 114 Y C -1.228 174.605 175.900 -0.112 0.000 1.054 114 Y CA -1.390 56.664 58.100 -0.076 0.000 1.119 114 Y CB 1.317 39.774 38.460 -0.005 0.000 1.168 114 Y HN 0.611 nan 8.280 nan 0.000 0.439 115 Y N 6.944 126.954 120.300 -0.483 0.000 2.436 115 Y HA 0.138 4.686 4.550 -0.003 0.000 0.343 115 Y C 0.399 175.876 175.900 -0.704 0.000 1.008 115 Y CA 0.069 57.908 58.100 -0.434 0.000 1.241 115 Y CB 0.380 38.656 38.460 -0.308 0.000 1.153 115 Y HN 0.701 nan 8.280 nan 0.000 0.521 116 Y N -0.130 120.016 120.300 -0.256 0.000 2.467 116 Y HA 0.427 4.975 4.550 -0.003 0.000 0.250 116 Y C 0.093 176.128 175.900 0.225 0.000 1.155 116 Y CA -0.527 57.529 58.100 -0.073 0.000 1.249 116 Y CB 0.368 38.945 38.460 0.196 0.000 1.146 116 Y HN 0.540 nan 8.280 nan 0.000 0.524 117 Q N 0.614 120.350 119.800 -0.107 0.000 2.479 117 Q HA 0.603 4.941 4.340 -0.003 0.000 0.276 117 Q C -2.407 173.634 176.000 0.069 0.000 0.989 117 Q CA -0.837 54.988 55.803 0.036 0.000 0.864 117 Q CB 2.772 31.484 28.738 -0.043 0.000 1.444 117 Q HN 0.072 nan 8.270 nan 0.000 0.388 118 V N 2.384 122.326 119.914 0.048 0.000 2.488 118 V HA 0.913 5.031 4.120 -0.003 0.000 0.293 118 V C -0.065 176.005 176.094 -0.040 0.000 1.027 118 V CA 0.309 62.610 62.300 0.001 0.000 0.862 118 V CB 1.169 32.992 31.823 0.001 0.000 1.008 118 V HN 1.006 nan 8.190 nan 0.000 0.428 119 G N 3.697 112.495 108.800 -0.004 0.000 2.465 119 G HA2 0.169 4.127 3.960 -0.003 0.000 0.681 119 G HA3 0.169 4.127 3.960 -0.003 0.000 0.681 119 G C -1.518 173.390 174.900 0.013 0.000 1.340 119 G CA -0.548 44.526 45.100 -0.042 0.000 0.884 119 G HN 0.877 nan 8.290 nan 0.000 0.650 120 D N -0.025 120.371 120.400 -0.007 0.000 2.303 120 D HA 0.596 5.234 4.640 -0.003 0.000 0.236 120 D C 1.510 177.713 176.300 -0.161 0.000 1.068 120 D CA 0.770 54.775 54.000 0.007 0.000 0.830 120 D CB 1.112 41.960 40.800 0.080 0.000 1.109 120 D HN 0.717 nan 8.370 nan 0.000 0.496 121 G N 2.994 111.649 108.800 -0.242 0.000 2.476 121 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.218 121 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.218 121 G C 1.335 175.928 174.900 -0.511 0.000 1.164 121 G CA 0.865 45.557 45.100 -0.679 0.000 0.768 121 G HN 0.623 nan 8.290 nan 0.000 0.560 122 G N 0.666 109.433 108.800 -0.056 0.000 2.433 122 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.216 122 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.216 122 G C 1.844 176.779 174.900 0.058 0.000 1.186 122 G CA 1.244 46.386 45.100 0.070 0.000 0.779 122 G HN 0.492 nan 8.290 nan 0.000 0.543 123 K N 0.115 120.536 120.400 0.035 0.000 2.026 123 K HA -0.077 4.240 4.320 -0.003 0.000 0.208 123 K C 2.206 178.853 176.600 0.078 0.000 1.048 123 K CA 1.384 57.705 56.287 0.056 0.000 0.929 123 K CB -0.237 32.281 32.500 0.029 0.000 0.713 123 K HN 0.339 nan 8.250 nan 0.000 0.439 124 D N 0.363 120.771 120.400 0.013 0.000 2.123 124 D HA -0.163 4.475 4.640 -0.003 0.000 0.196 124 D C 1.504 177.958 176.300 0.257 0.000 0.992 124 D CA 1.325 55.376 54.000 0.084 0.000 0.833 124 D CB 0.075 40.860 40.800 -0.026 0.000 0.954 124 D HN 0.377 nan 8.370 nan 0.000 0.455 125 H N -1.174 117.952 119.070 0.093 0.000 2.546 125 H HA 0.032 4.586 4.556 -0.003 0.000 0.277 125 H C 1.859 177.311 175.328 0.207 0.000 1.004 125 H CA 0.616 56.747 56.048 0.138 0.000 1.231 125 H CB 0.177 30.014 29.762 0.125 0.000 1.382 125 H HN 0.176 nan 8.280 nan 0.000 0.580 126 S N -0.441 115.455 115.700 0.326 0.000 2.561 126 S HA -0.092 4.376 4.470 -0.003 0.000 0.225 126 S C 0.172 174.992 174.600 0.367 0.000 0.977 126 S CA -0.227 58.148 58.200 0.292 0.000 0.926 126 S CB -0.108 63.227 63.200 0.224 0.000 0.769 126 S HN 0.411 nan 8.310 nan 0.000 0.533 127 W N 0.948 122.352 121.300 0.173 0.000 2.785 127 W HA 0.571 5.229 4.660 -0.003 0.000 0.333 127 W C -1.656 174.981 176.519 0.198 0.000 1.062 127 W CA -1.502 55.945 57.345 0.170 0.000 1.233 127 W CB 1.012 30.543 29.460 0.119 0.000 1.413 127 W HN 0.169 nan 8.180 nan 0.000 0.489 128 W N 8.337 129.294 121.300 -0.572 0.000 2.322 128 W HA 0.569 5.227 4.660 -0.003 0.000 0.321 128 W C -0.664 175.228 176.519 -1.045 0.000 0.991 128 W CA -0.339 56.645 57.345 -0.602 0.000 1.448 128 W CB 0.893 30.154 29.460 -0.331 0.000 1.239 128 W HN 0.729 nan 8.180 nan 0.000 0.399 129 G N 4.885 112.742 108.800 -1.572 0.000 2.600 129 G HA2 0.464 4.422 3.960 -0.003 0.000 0.293 129 G HA3 0.464 4.422 3.960 -0.003 0.000 0.293 129 G C -3.349 171.154 174.900 -0.662 0.000 1.408 129 G CA -0.984 43.307 45.100 -1.348 0.000 0.782 129 G HN -0.063 nan 8.290 nan 0.000 0.482 130 P HA 0.333 nan 4.420 nan 0.000 0.271 130 P C 0.899 178.194 177.300 -0.008 0.000 1.216 130 P CA 0.446 63.534 63.100 -0.021 0.000 0.776 130 P CB 1.406 33.134 31.700 0.048 0.000 0.881 131 A N 3.226 125.843 122.820 -0.338 0.000 1.948 131 A HA -0.262 4.056 4.320 -0.003 0.000 0.220 131 A C 1.805 179.243 177.584 -0.244 0.000 1.177 131 A CA 1.867 53.472 52.037 -0.720 0.000 0.636 131 A CB -1.219 17.387 19.000 -0.656 0.000 0.815 131 A HN 0.544 nan 8.150 nan 0.000 0.449 132 E N -0.717 119.438 120.200 -0.074 0.000 2.265 132 E HA -0.090 4.258 4.350 -0.003 0.000 0.196 132 E C 1.487 178.073 176.600 -0.022 0.000 0.996 132 E CA 1.369 57.759 56.400 -0.017 0.000 0.832 132 E CB -0.183 29.532 29.700 0.027 0.000 0.756 132 E HN 0.718 nan 8.360 nan 0.000 0.491 133 V N -2.646 117.280 119.914 0.021 0.000 3.176 133 V HA 0.313 4.430 4.120 -0.003 0.000 0.332 133 V C 0.422 176.345 176.094 -0.285 0.000 1.414 133 V CA -0.444 61.829 62.300 -0.045 0.000 1.133 133 V CB -0.538 31.377 31.823 0.153 0.000 1.088 133 V HN 0.021 nan 8.190 nan 0.000 0.473 134 M N 1.684 121.084 119.600 -0.334 0.000 2.248 134 M HA 0.115 4.593 4.480 -0.003 0.000 0.343 134 M C 1.027 176.961 176.300 -0.610 0.000 1.243 134 M CA 0.851 55.754 55.300 -0.662 0.000 1.025 134 M CB 0.631 33.004 32.600 -0.379 0.000 1.759 134 M HN 0.345 nan 8.290 nan 0.000 0.452 135 Q N 2.215 121.564 119.800 -0.752 0.000 2.280 135 Q HA 0.181 4.519 4.340 -0.003 0.000 0.228 135 Q C 0.340 176.122 176.000 -0.362 0.000 0.857 135 Q CA 0.274 55.757 55.803 -0.534 0.000 0.939 135 Q CB 0.358 28.756 28.738 -0.566 0.000 1.114 135 Q HN 0.744 nan 8.270 nan 0.000 0.514 136 M N 0.398 119.781 119.600 -0.362 0.000 2.202 136 M HA 0.298 4.776 4.480 -0.003 0.000 0.316 136 M C 0.094 176.299 176.300 -0.159 0.000 1.138 136 M CA 0.223 55.394 55.300 -0.215 0.000 1.151 136 M CB 0.371 32.871 32.600 -0.167 0.000 1.422 136 M HN -0.250 nan 8.290 nan 0.000 0.471 137 E N 1.709 121.843 120.200 -0.110 0.000 2.398 137 E HA 0.223 4.571 4.350 -0.003 0.000 0.263 137 E C -0.569 175.979 176.600 -0.087 0.000 1.046 137 E CA 0.172 56.515 56.400 -0.096 0.000 0.908 137 E CB 0.458 30.114 29.700 -0.073 0.000 0.963 137 E HN 0.539 nan 8.360 nan 0.000 0.431 138 R N 2.535 122.977 120.500 -0.097 0.000 2.585 138 R HA 0.245 4.583 4.340 -0.003 0.000 0.278 138 R C -2.192 174.030 176.300 -0.131 0.000 1.663 138 R CA -1.448 54.600 56.100 -0.087 0.000 1.592 138 R CB 1.209 31.461 30.300 -0.079 0.000 1.200 138 R HN 0.312 nan 8.270 nan 0.000 0.611 139 P HA 0.052 nan 4.420 nan 0.000 0.271 139 P C -0.484 176.491 177.300 -0.543 0.000 1.218 139 P CA -0.028 62.848 63.100 -0.373 0.000 0.780 139 P CB 1.288 32.727 31.700 -0.436 0.000 0.901 140 S N 1.512 116.853 115.700 -0.598 0.000 2.578 140 S HA 0.628 5.096 4.470 -0.003 0.000 0.283 140 S C -0.417 173.770 174.600 -0.687 0.000 1.195 140 S CA -0.189 57.739 58.200 -0.454 0.000 1.050 140 S CB 0.126 63.129 63.200 -0.328 0.000 1.012 140 S HN 0.293 nan 8.310 nan 0.000 0.511 141 F N 1.636 121.524 119.950 -0.104 0.000 2.565 141 F HA 0.565 5.090 4.527 -0.004 0.000 0.313 141 F C 0.141 175.778 175.800 -0.271 0.000 1.091 141 F CA -0.943 56.918 58.000 -0.231 0.000 0.915 141 F CB 1.858 40.547 39.000 -0.518 0.000 1.208 141 F HN 0.467 nan 8.300 nan 0.000 0.453 142 K N 0.904 121.355 120.400 0.085 0.000 2.443 142 K HA 0.922 5.240 4.320 -0.003 0.000 0.251 142 K C -1.683 175.072 176.600 0.259 0.000 0.972 142 K CA -1.004 55.266 56.287 -0.028 0.000 0.833 142 K CB 2.521 34.639 32.500 -0.638 0.000 1.317 142 K HN 0.464 nan 8.250 nan 0.000 0.441 143 V N -1.203 118.829 119.914 0.198 0.000 2.815 143 V HA 0.736 4.854 4.120 -0.003 0.000 0.314 143 V C -1.222 174.892 176.094 0.032 0.000 1.064 143 V CA -0.508 61.868 62.300 0.126 0.000 0.952 143 V CB 1.281 33.154 31.823 0.084 0.000 1.020 143 V HN 1.134 nan 8.190 nan 0.000 0.439 144 D N 1.844 122.248 120.400 0.006 0.000 2.946 144 D HA 0.615 5.253 4.640 -0.003 0.000 0.337 144 D C 0.770 177.054 176.300 -0.028 0.000 1.332 144 D CA 0.005 53.996 54.000 -0.015 0.000 0.935 144 D CB 1.007 41.793 40.800 -0.023 0.000 1.440 144 D HN 0.744 nan 8.370 nan 0.000 0.540 145 A N -0.077 122.725 122.820 -0.030 0.000 1.933 145 A HA -0.072 4.246 4.320 -0.003 0.000 0.218 145 A C 1.991 179.554 177.584 -0.035 0.000 1.175 145 A CA 2.810 54.823 52.037 -0.040 0.000 0.628 145 A CB -1.235 17.745 19.000 -0.033 0.000 0.814 145 A HN 0.704 nan 8.150 nan 0.000 0.444 146 S N -1.352 114.336 115.700 -0.021 0.000 2.428 146 S HA 0.040 4.508 4.470 -0.003 0.000 0.230 146 S C 0.592 175.186 174.600 -0.011 0.000 1.014 146 S CA 1.035 59.227 58.200 -0.013 0.000 0.957 146 S CB -0.062 63.136 63.200 -0.003 0.000 0.784 146 S HN 0.336 nan 8.310 nan 0.000 0.499 147 K N 2.633 123.028 120.400 -0.008 0.000 2.701 147 K HA 0.470 4.788 4.320 -0.003 0.000 0.212 147 K C -2.992 173.596 176.600 -0.019 0.000 1.035 147 K CA -2.112 54.176 56.287 0.001 0.000 1.048 147 K CB 2.185 34.709 32.500 0.040 0.000 1.234 147 K HN 0.217 nan 8.250 nan 0.000 0.540 148 P HA 0.207 nan 4.420 nan 0.000 0.274 148 P C -0.234 176.986 177.300 -0.133 0.000 1.231 148 P CA -0.452 62.581 63.100 -0.113 0.000 0.790 148 P CB 1.338 32.937 31.700 -0.169 0.000 0.951 149 G N 0.465 109.159 108.800 -0.177 0.000 4.184 149 G HA2 0.201 4.159 3.960 -0.003 0.000 0.282 149 G HA3 0.201 4.159 3.960 -0.003 0.000 0.282 149 G C 0.826 175.550 174.900 -0.294 0.000 1.223 149 G CA -0.144 44.819 45.100 -0.229 0.000 0.773 149 G HN 0.333 nan 8.290 nan 0.000 0.519 150 S N 0.937 116.405 115.700 -0.388 0.000 2.365 150 S HA -0.180 4.288 4.470 -0.003 0.000 0.225 150 S C 2.841 177.282 174.600 -0.265 0.000 1.039 150 S CA 1.810 59.756 58.200 -0.423 0.000 1.033 150 S CB -0.037 62.689 63.200 -0.791 0.000 0.887 150 S HN 0.795 nan 8.310 nan 0.000 0.447 151 A N 0.644 123.339 122.820 -0.209 0.000 1.865 151 A HA -0.079 4.239 4.320 -0.003 0.000 0.217 151 A C 2.359 179.839 177.584 -0.173 0.000 1.191 151 A CA 1.786 53.751 52.037 -0.121 0.000 0.623 151 A CB -1.085 17.859 19.000 -0.093 0.000 0.826 151 A HN 0.372 nan 8.150 nan 0.000 0.444 152 V N -0.910 118.802 119.914 -0.337 0.000 2.515 152 V HA -0.222 3.896 4.120 -0.003 0.000 0.250 152 V C 2.456 178.457 176.094 -0.154 0.000 1.058 152 V CA 2.226 64.398 62.300 -0.213 0.000 1.064 152 V CB -0.661 31.006 31.823 -0.260 0.000 0.675 152 V HN 0.703 nan 8.190 nan 0.000 0.461 153 C N 0.071 119.238 119.300 -0.220 0.000 2.446 153 C HA 0.033 4.491 4.460 -0.003 0.000 0.277 153 C C 3.019 177.851 174.990 -0.264 0.000 1.275 153 C CA 0.905 59.711 59.018 -0.353 0.000 1.727 153 C CB -1.266 26.306 27.740 -0.280 0.000 2.010 153 C HN 0.688 nan 8.230 nan 0.000 0.486 154 A N -0.384 122.349 122.820 -0.144 0.000 1.930 154 A HA -0.144 4.174 4.320 -0.003 0.000 0.217 154 A C 2.305 179.925 177.584 0.060 0.000 1.175 154 A CA 2.005 54.043 52.037 0.001 0.000 0.627 154 A CB -0.896 18.127 19.000 0.038 0.000 0.815 154 A HN 0.502 nan 8.150 nan 0.000 0.443 155 S N -0.795 114.932 115.700 0.046 0.000 2.382 155 S HA -0.136 4.332 4.470 -0.003 0.000 0.228 155 S C 2.011 176.589 174.600 -0.037 0.000 1.027 155 S CA 2.193 60.473 58.200 0.132 0.000 0.991 155 S CB -0.520 62.766 63.200 0.143 0.000 0.823 155 S HN 0.614 nan 8.310 nan 0.000 0.469 156 T N 1.824 116.238 114.554 -0.233 0.000 2.857 156 T HA 0.106 4.454 4.350 -0.003 0.000 0.266 156 T C 2.091 176.604 174.700 -0.311 0.000 1.048 156 T CA 1.145 62.961 62.100 -0.473 0.000 1.139 156 T CB -0.621 67.836 68.868 -0.685 0.000 0.874 156 T HN 0.509 nan 8.240 nan 0.000 0.455 157 A N 1.584 124.280 122.820 -0.207 0.000 1.902 157 A HA 0.128 4.446 4.320 -0.003 0.000 0.217 157 A C 2.644 180.142 177.584 -0.143 0.000 1.181 157 A CA 1.841 53.802 52.037 -0.126 0.000 0.623 157 A CB -1.114 17.886 19.000 -0.001 0.000 0.818 157 A HN 0.500 nan 8.150 nan 0.000 0.443 158 A N -0.741 122.008 122.820 -0.118 0.000 1.902 158 A HA -0.124 4.194 4.320 -0.003 0.000 0.217 158 A C 2.498 179.852 177.584 -0.383 0.000 1.181 158 A CA 2.259 54.139 52.037 -0.262 0.000 0.623 158 A CB -1.029 17.810 19.000 -0.267 0.000 0.818 158 A HN 0.610 nan 8.150 nan 0.000 0.443 159 S N -0.456 115.115 115.700 -0.216 0.000 2.359 159 S HA -0.131 4.337 4.470 -0.003 0.000 0.224 159 S C 1.966 176.473 174.600 -0.156 0.000 1.035 159 S CA 1.591 59.697 58.200 -0.156 0.000 1.018 159 S CB -0.510 62.687 63.200 -0.005 0.000 0.876 159 S HN 0.472 nan 8.310 nan 0.000 0.448 160 L N 0.960 122.103 121.223 -0.133 0.000 2.046 160 L HA -0.054 4.284 4.340 -0.003 0.000 0.208 160 L C 2.958 179.719 176.870 -0.182 0.000 1.077 160 L CA 1.302 56.064 54.840 -0.130 0.000 0.747 160 L CB -0.634 41.362 42.059 -0.105 0.000 0.896 160 L HN 0.438 nan 8.230 nan 0.000 0.432 161 A N -0.118 122.580 122.820 -0.204 0.000 1.897 161 A HA -0.181 4.137 4.320 -0.003 0.000 0.215 161 A C 2.519 179.991 177.584 -0.187 0.000 1.181 161 A CA 1.738 53.666 52.037 -0.183 0.000 0.620 161 A CB -0.647 18.248 19.000 -0.175 0.000 0.821 161 A HN 0.504 nan 8.150 nan 0.000 0.443 162 S N 0.228 115.677 115.700 -0.418 0.000 2.402 162 S HA 0.066 4.534 4.470 -0.003 0.000 0.229 162 S C 2.071 176.503 174.600 -0.280 0.000 1.021 162 S CA 1.201 58.991 58.200 -0.683 0.000 0.974 162 S CB -0.613 61.638 63.200 -1.582 0.000 0.800 162 S HN 0.835 nan 8.310 nan 0.000 0.484 163 A N 2.180 124.903 122.820 -0.161 0.000 1.933 163 A HA 0.318 4.636 4.320 -0.003 0.000 0.218 163 A C 2.539 180.200 177.584 0.128 0.000 1.175 163 A CA 1.655 53.731 52.037 0.065 0.000 0.628 163 A CB -1.462 17.546 19.000 0.013 0.000 0.814 163 A HN 0.840 nan 8.150 nan 0.000 0.444 164 A N -0.428 122.371 122.820 -0.034 0.000 1.902 164 A HA -0.028 4.290 4.320 -0.003 0.000 0.217 164 A C 2.230 179.857 177.584 0.071 0.000 1.181 164 A CA 1.849 53.877 52.037 -0.015 0.000 0.623 164 A CB -0.989 17.957 19.000 -0.089 0.000 0.818 164 A HN 0.396 nan 8.150 nan 0.000 0.443 165 V N 0.286 120.232 119.914 0.052 0.000 2.287 165 V HA -0.260 3.858 4.120 -0.003 0.000 0.248 165 V C 2.682 178.871 176.094 0.157 0.000 1.053 165 V CA 2.170 64.531 62.300 0.102 0.000 1.027 165 V CB -0.973 30.920 31.823 0.116 0.000 0.646 165 V HN 0.640 nan 8.190 nan 0.000 0.447 166 V N -3.868 116.138 119.914 0.153 0.000 3.041 166 V HA 0.018 4.136 4.120 -0.003 0.000 0.260 166 V C 1.982 178.068 176.094 -0.013 0.000 1.105 166 V CA 1.400 63.757 62.300 0.096 0.000 1.125 166 V CB -0.802 31.050 31.823 0.048 0.000 0.730 166 V HN 0.382 nan 8.190 nan 0.000 0.479 167 F N 0.445 120.437 119.950 0.071 0.000 2.714 167 F HA 0.322 4.846 4.527 -0.004 0.000 0.294 167 F C 2.263 178.110 175.800 0.078 0.000 1.120 167 F CA 0.759 58.815 58.000 0.093 0.000 1.398 167 F CB 0.113 39.221 39.000 0.180 0.000 1.120 167 F HN 0.052 nan 8.300 nan 0.000 0.589 168 K N 0.362 120.888 120.400 0.210 0.000 2.089 168 K HA -0.191 4.127 4.320 -0.003 0.000 0.210 168 K C 2.074 178.736 176.600 0.105 0.000 1.048 168 K CA 1.982 58.351 56.287 0.136 0.000 0.926 168 K CB -0.195 32.359 32.500 0.091 0.000 0.714 168 K HN 0.073 nan 8.250 nan 0.000 0.448 169 S N -0.314 115.435 115.700 0.082 0.000 2.368 169 S HA -0.120 4.348 4.470 -0.003 0.000 0.224 169 S C 1.947 176.580 174.600 0.055 0.000 1.029 169 S CA 1.455 59.689 58.200 0.056 0.000 0.988 169 S CB -0.177 63.045 63.200 0.038 0.000 0.838 169 S HN 0.619 nan 8.310 nan 0.000 0.462 170 S N -0.138 115.598 115.700 0.059 0.000 2.486 170 S HA 0.130 4.598 4.470 -0.003 0.000 0.220 170 S C 0.332 175.000 174.600 0.114 0.000 1.011 170 S CA 0.197 58.434 58.200 0.061 0.000 0.921 170 S CB 0.175 63.384 63.200 0.015 0.000 0.785 170 S HN 0.285 nan 8.310 nan 0.000 0.517 171 D N 1.545 122.058 120.400 0.188 0.000 2.714 171 D HA 0.292 4.930 4.640 -0.003 0.000 0.264 171 D C -2.199 174.224 176.300 0.204 0.000 1.231 171 D CA -1.791 52.335 54.000 0.211 0.000 0.802 171 D CB 1.493 42.483 40.800 0.316 0.000 1.319 171 D HN 0.037 nan 8.370 nan 0.000 0.528 172 P HA -0.145 nan 4.420 nan 0.000 0.217 172 P C 1.290 178.637 177.300 0.079 0.000 1.148 172 P CA 1.039 64.197 63.100 0.095 0.000 0.828 172 P CB 0.365 32.103 31.700 0.065 0.000 0.783 173 T N -1.233 113.373 114.554 0.087 0.000 2.812 173 T HA -0.157 4.191 4.350 -0.003 0.000 0.264 173 T C 1.756 176.511 174.700 0.093 0.000 1.042 173 T CA 0.976 63.119 62.100 0.071 0.000 1.140 173 T CB -1.061 67.846 68.868 0.064 0.000 0.870 173 T HN 0.137 nan 8.240 nan 0.000 0.445 174 Y N 1.718 122.002 120.300 -0.027 0.000 2.242 174 Y HA -0.018 4.530 4.550 -0.003 0.000 0.291 174 Y C 2.557 178.410 175.900 -0.080 0.000 1.137 174 Y CA 0.848 58.892 58.100 -0.093 0.000 1.181 174 Y CB -0.306 38.039 38.460 -0.192 0.000 0.989 174 Y HN 0.197 nan 8.280 nan 0.000 0.527 175 A N 0.366 123.170 122.820 -0.026 0.000 1.908 175 A HA -0.198 4.120 4.320 -0.003 0.000 0.218 175 A C 2.033 179.542 177.584 -0.126 0.000 1.181 175 A CA 1.902 53.886 52.037 -0.090 0.000 0.627 175 A CB -0.551 18.478 19.000 0.049 0.000 0.818 175 A HN 0.506 nan 8.150 nan 0.000 0.445 176 E N -0.243 119.917 120.200 -0.066 0.000 2.106 176 E HA -0.172 4.176 4.350 -0.003 0.000 0.192 176 E C 1.982 178.532 176.600 -0.083 0.000 0.984 176 E CA 1.469 57.834 56.400 -0.059 0.000 0.806 176 E CB -0.242 29.444 29.700 -0.022 0.000 0.750 176 E HN 0.580 nan 8.360 nan 0.000 0.458 177 K N 0.879 121.220 120.400 -0.098 0.000 2.057 177 K HA -0.089 4.229 4.320 -0.003 0.000 0.207 177 K C 2.144 178.695 176.600 -0.082 0.000 1.049 177 K CA 1.390 57.642 56.287 -0.059 0.000 0.931 177 K CB -0.667 31.810 32.500 -0.038 0.000 0.714 177 K HN 0.080 nan 8.250 nan 0.000 0.440 178 C N 0.124 119.236 119.300 -0.313 0.000 2.429 178 C HA 0.007 4.465 4.460 -0.003 0.000 0.277 178 C C 2.523 177.426 174.990 -0.145 0.000 1.262 178 C CA 0.635 59.475 59.018 -0.296 0.000 1.733 178 C CB -0.817 26.637 27.740 -0.476 0.000 2.010 178 C HN 0.497 nan 8.230 nan 0.000 0.483 179 I N 0.831 121.315 120.570 -0.143 0.000 2.226 179 I HA -0.203 3.965 4.170 -0.003 0.000 0.245 179 I C 2.523 178.583 176.117 -0.094 0.000 1.100 179 I CA 1.467 62.697 61.300 -0.115 0.000 1.374 179 I CB -0.444 37.498 38.000 -0.098 0.000 1.057 179 I HN 0.282 nan 8.210 nan 0.000 0.413 180 S N -0.419 115.220 115.700 -0.102 0.000 2.359 180 S HA -0.211 4.257 4.470 -0.003 0.000 0.224 180 S C 1.952 176.419 174.600 -0.221 0.000 1.035 180 S CA 1.185 59.288 58.200 -0.162 0.000 1.018 180 S CB -0.490 62.577 63.200 -0.221 0.000 0.876 180 S HN 0.471 nan 8.310 nan 0.000 0.448 181 H N 0.971 119.996 119.070 -0.074 0.000 2.389 181 H HA 0.125 4.678 4.556 -0.003 0.000 0.299 181 H C 2.495 177.774 175.328 -0.082 0.000 1.081 181 H CA 1.179 57.188 56.048 -0.066 0.000 1.345 181 H CB -0.466 29.256 29.762 -0.066 0.000 1.393 181 H HN 0.435 nan 8.280 nan 0.000 0.520 182 A N 1.631 124.446 122.820 -0.009 0.000 1.902 182 A HA -0.176 4.142 4.320 -0.003 0.000 0.217 182 A C 2.367 179.936 177.584 -0.025 0.000 1.181 182 A CA 1.455 53.454 52.037 -0.062 0.000 0.623 182 A CB -0.292 18.632 19.000 -0.127 0.000 0.818 182 A HN 0.295 nan 8.150 nan 0.000 0.443 183 K N -0.386 119.999 120.400 -0.025 0.000 2.057 183 K HA -0.161 4.157 4.320 -0.003 0.000 0.207 183 K C 2.100 178.762 176.600 0.104 0.000 1.049 183 K CA 1.376 57.701 56.287 0.062 0.000 0.931 183 K CB -0.266 32.268 32.500 0.056 0.000 0.714 183 K HN 0.608 nan 8.250 nan 0.000 0.440 184 N N 1.040 119.754 118.700 0.023 0.000 2.142 184 N HA -0.133 4.605 4.740 -0.003 0.000 0.186 184 N C 1.843 177.357 175.510 0.006 0.000 1.023 184 N CA 0.897 53.955 53.050 0.013 0.000 0.852 184 N CB 0.075 38.548 38.487 -0.023 0.000 0.998 184 N HN 0.106 nan 8.380 nan 0.000 0.424 185 L N -0.223 120.984 121.223 -0.027 0.000 2.093 185 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 185 L C 2.358 179.188 176.870 -0.068 0.000 1.085 185 L CA 0.831 55.599 54.840 -0.120 0.000 0.755 185 L CB -0.553 41.345 42.059 -0.268 0.000 0.904 185 L HN 0.154 nan 8.230 nan 0.000 0.435 186 F N 1.353 121.246 119.950 -0.094 0.000 2.146 186 F HA -0.254 4.271 4.527 -0.003 0.000 0.298 186 F C 2.168 177.972 175.800 0.007 0.000 1.096 186 F CA 1.962 59.940 58.000 -0.037 0.000 1.275 186 F CB -0.178 38.825 39.000 0.006 0.000 1.008 186 F HN 0.121 nan 8.300 nan 0.000 0.480 187 D N -0.148 120.313 120.400 0.102 0.000 2.123 187 D HA -0.250 4.388 4.640 -0.003 0.000 0.196 187 D C 2.273 178.501 176.300 -0.120 0.000 0.992 187 D CA 1.947 55.958 54.000 0.018 0.000 0.833 187 D CB -0.076 40.775 40.800 0.085 0.000 0.954 187 D HN 0.345 nan 8.370 nan 0.000 0.455 188 M N 0.028 119.561 119.600 -0.113 0.000 2.080 188 M HA -0.163 4.315 4.480 -0.003 0.000 0.260 188 M C 2.385 178.553 176.300 -0.219 0.000 1.068 188 M CA 1.698 56.918 55.300 -0.134 0.000 1.109 188 M CB -0.298 32.238 32.600 -0.107 0.000 1.342 188 M HN 0.145 nan 8.290 nan 0.000 0.405 189 A N -0.153 122.488 122.820 -0.299 0.000 1.902 189 A HA -0.219 4.099 4.320 -0.003 0.000 0.217 189 A C 1.797 179.112 177.584 -0.449 0.000 1.181 189 A CA 2.253 54.059 52.037 -0.385 0.000 0.623 189 A CB -0.812 17.956 19.000 -0.387 0.000 0.818 189 A HN 0.465 nan 8.150 nan 0.000 0.443 190 D N -0.643 119.432 120.400 -0.542 0.000 2.149 190 D HA -0.100 4.538 4.640 -0.003 0.000 0.201 190 D C 1.913 178.094 176.300 -0.198 0.000 0.972 190 D CA 1.052 54.802 54.000 -0.417 0.000 0.835 190 D CB 0.013 40.501 40.800 -0.520 0.000 0.966 190 D HN 0.156 nan 8.370 nan 0.000 0.476 191 K N 0.366 120.661 120.400 -0.175 0.000 2.057 191 K HA 0.016 4.334 4.320 -0.003 0.000 0.206 191 K C 2.037 178.562 176.600 -0.124 0.000 1.050 191 K CA 1.107 57.332 56.287 -0.104 0.000 0.935 191 K CB -0.669 31.782 32.500 -0.081 0.000 0.715 191 K HN 0.167 nan 8.250 nan 0.000 0.439 192 A N 1.124 123.830 122.820 -0.191 0.000 1.872 192 A HA -0.083 4.235 4.320 -0.003 0.000 0.214 192 A C 0.508 177.908 177.584 -0.306 0.000 1.187 192 A CA 0.798 52.700 52.037 -0.224 0.000 0.614 192 A CB -0.260 18.590 19.000 -0.251 0.000 0.826 192 A HN 0.369 nan 8.150 nan 0.000 0.442 193 K N -0.412 119.708 120.400 -0.465 0.000 3.278 193 K HA -0.145 4.173 4.320 -0.003 0.000 0.270 193 K C -0.299 175.690 176.600 -1.019 0.000 0.955 193 K CA 0.743 56.602 56.287 -0.713 0.000 0.723 193 K CB -1.696 30.727 32.500 -0.128 0.000 1.382 193 K HN 0.502 nan 8.250 nan 0.000 0.461 194 S N -0.473 114.504 115.700 -1.205 0.000 2.558 194 S HA 0.260 4.728 4.470 -0.003 0.000 0.277 194 S C -0.997 173.264 174.600 -0.565 0.000 1.143 194 S CA -0.870 56.884 58.200 -0.745 0.000 0.865 194 S CB 1.504 64.513 63.200 -0.318 0.000 1.102 194 S HN 0.196 nan 8.310 nan 0.000 0.454 195 D N 2.278 122.509 120.400 -0.282 0.000 2.402 195 D HA 0.321 4.959 4.640 -0.003 0.000 0.216 195 D C 1.646 177.940 176.300 -0.009 0.000 1.128 195 D CA 0.492 54.429 54.000 -0.105 0.000 0.833 195 D CB 0.643 41.474 40.800 0.050 0.000 0.971 195 D HN 0.563 nan 8.370 nan 0.000 0.503 196 A N 0.514 123.306 122.820 -0.047 0.000 2.032 196 A HA -0.078 4.240 4.320 -0.003 0.000 0.221 196 A C 2.107 179.690 177.584 -0.001 0.000 1.165 196 A CA 1.857 53.886 52.037 -0.013 0.000 0.645 196 A CB -0.471 18.515 19.000 -0.024 0.000 0.807 196 A HN 0.282 nan 8.150 nan 0.000 0.453 197 G N -3.112 105.682 108.800 -0.011 0.000 3.088 197 G HA2 0.210 4.168 3.960 -0.003 0.000 0.217 197 G HA3 0.210 4.168 3.960 -0.003 0.000 0.217 197 G C 0.256 175.164 174.900 0.013 0.000 1.159 197 G CA 0.120 45.228 45.100 0.013 0.000 0.760 197 G HN 0.455 nan 8.290 nan 0.000 0.550 198 Y N 2.805 122.994 120.300 -0.184 0.000 2.691 198 Y HA 0.396 4.944 4.550 -0.003 0.000 0.338 198 Y C 1.297 177.139 175.900 -0.097 0.000 1.148 198 Y CA -0.352 57.545 58.100 -0.339 0.000 1.430 198 Y CB 0.574 38.833 38.460 -0.335 0.000 1.303 198 Y HN 0.061 nan 8.280 nan 0.000 0.499 199 T N -0.220 114.214 114.554 -0.200 0.000 2.954 199 T HA 0.239 4.587 4.350 -0.003 0.000 0.252 199 T C 1.758 176.345 174.700 -0.188 0.000 0.983 199 T CA 0.449 62.445 62.100 -0.174 0.000 0.941 199 T CB -0.087 68.750 68.868 -0.052 0.000 1.141 199 T HN 0.416 nan 8.240 nan 0.000 0.500 200 A N 1.503 124.234 122.820 -0.149 0.000 2.125 200 A HA 0.546 4.864 4.320 -0.003 0.000 0.219 200 A C 2.322 179.827 177.584 -0.131 0.000 1.156 200 A CA 1.239 53.032 52.037 -0.407 0.000 0.671 200 A CB -0.898 17.420 19.000 -1.137 0.000 0.794 200 A HN 0.788 nan 8.150 nan 0.000 0.459 201 A N 0.444 123.239 122.820 -0.042 0.000 2.337 201 A HA 0.390 4.708 4.320 -0.003 0.000 0.227 201 A C 1.140 178.748 177.584 0.039 0.000 1.259 201 A CA 0.483 52.625 52.037 0.175 0.000 0.870 201 A CB -0.868 18.214 19.000 0.138 0.000 0.927 201 A HN 0.751 nan 8.150 nan 0.000 0.497 202 S N -0.776 114.884 115.700 -0.067 0.000 2.563 202 S HA 0.385 4.853 4.470 -0.003 0.000 0.294 202 S C 1.282 175.734 174.600 -0.246 0.000 1.279 202 S CA 0.434 58.559 58.200 -0.125 0.000 1.069 202 S CB 0.583 63.719 63.200 -0.107 0.000 0.828 202 S HN 1.866 nan 8.310 nan 0.000 0.497 203 G N 2.552 111.137 108.800 -0.358 0.000 2.241 203 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.244 203 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.244 203 G C 0.300 174.633 174.900 -0.945 0.000 0.998 203 G CA 0.514 45.229 45.100 -0.643 0.000 0.621 203 G HN 0.803 nan 8.290 nan 0.000 0.519 204 Y N -2.168 117.946 120.300 -0.311 0.000 2.817 204 Y HA 0.503 5.051 4.550 -0.004 0.000 0.257 204 Y C 1.242 176.482 175.900 -1.100 0.000 1.055 204 Y CA 0.249 57.950 58.100 -0.666 0.000 1.319 204 Y CB 0.659 38.704 38.460 -0.691 0.000 1.481 204 Y HN 0.119 nan 8.280 nan 0.000 0.471 205 Y N 0.423 120.510 120.300 -0.355 0.000 2.614 205 Y HA 0.381 4.929 4.550 -0.004 0.000 0.296 205 Y C 0.036 175.990 175.900 0.089 0.000 0.942 205 Y CA -1.119 56.731 58.100 -0.416 0.000 1.111 205 Y CB 0.666 38.711 38.460 -0.691 0.000 1.182 205 Y HN -0.154 nan 8.280 nan 0.000 0.624 206 S N 0.580 116.378 115.700 0.163 0.000 2.568 206 S HA 0.092 4.560 4.470 -0.003 0.000 0.282 206 S C 0.480 175.344 174.600 0.440 0.000 1.338 206 S CA -0.088 58.242 58.200 0.218 0.000 1.045 206 S CB 0.823 64.062 63.200 0.064 0.000 0.873 206 S HN 0.420 nan 8.310 nan 0.000 0.516 207 S N 1.320 117.304 115.700 0.472 0.000 2.499 207 S HA 0.313 4.781 4.470 -0.003 0.000 0.279 207 S C 0.888 175.583 174.600 0.160 0.000 1.219 207 S CA -0.590 57.815 58.200 0.341 0.000 1.062 207 S CB 0.608 63.971 63.200 0.272 0.000 0.978 207 S HN 0.739 nan 8.310 nan 0.000 0.489 208 S N 2.565 118.294 115.700 0.049 0.000 2.540 208 S HA 0.358 4.826 4.470 -0.003 0.000 0.218 208 S C 0.083 174.652 174.600 -0.051 0.000 0.977 208 S CA 0.066 58.251 58.200 -0.026 0.000 0.918 208 S CB -0.410 62.720 63.200 -0.116 0.000 0.806 208 S HN 1.090 nan 8.310 nan 0.000 0.496 209 S N 0.312 115.996 115.700 -0.026 0.000 2.558 209 S HA 0.605 5.073 4.470 -0.003 0.000 0.277 209 S C -0.488 174.094 174.600 -0.030 0.000 1.143 209 S CA -0.770 57.375 58.200 -0.091 0.000 0.865 209 S CB 0.409 63.514 63.200 -0.159 0.000 1.102 209 S HN 0.592 nan 8.310 nan 0.000 0.454 210 F N -1.286 118.598 119.950 -0.110 0.000 2.876 210 F HA 0.487 5.012 4.527 -0.003 0.000 0.344 210 F C 1.042 176.714 175.800 -0.212 0.000 1.029 210 F CA -0.574 57.311 58.000 -0.191 0.000 1.154 210 F CB -0.239 38.593 39.000 -0.280 0.000 1.040 210 F HN 0.564 nan 8.300 nan 0.000 0.576 211 Y N 2.859 122.854 120.300 -0.510 0.000 2.352 211 Y HA -0.140 4.408 4.550 -0.003 0.000 0.292 211 Y C 2.349 178.307 175.900 0.097 0.000 1.136 211 Y CA 1.457 59.442 58.100 -0.190 0.000 1.227 211 Y CB -0.253 38.150 38.460 -0.095 0.000 0.991 211 Y HN 0.259 nan 8.280 nan 0.000 0.545 212 D N -0.208 120.210 120.400 0.030 0.000 2.117 212 D HA -0.202 4.436 4.640 -0.003 0.000 0.198 212 D C 1.183 177.532 176.300 0.082 0.000 0.982 212 D CA 1.565 55.456 54.000 -0.183 0.000 0.828 212 D CB -0.649 39.909 40.800 -0.405 0.000 0.967 212 D HN 0.363 nan 8.370 nan 0.000 0.464 213 D N 0.725 121.178 120.400 0.088 0.000 2.144 213 D HA -0.069 4.569 4.640 -0.003 0.000 0.199 213 D C 2.497 178.956 176.300 0.265 0.000 0.984 213 D CA 0.458 54.579 54.000 0.202 0.000 0.834 213 D CB 0.081 40.959 40.800 0.130 0.000 0.955 213 D HN 0.281 nan 8.370 nan 0.000 0.465 214 L N 0.862 122.166 121.223 0.135 0.000 2.017 214 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 214 L C 2.712 179.845 176.870 0.438 0.000 1.073 214 L CA 0.825 55.707 54.840 0.070 0.000 0.745 214 L CB -0.305 41.358 42.059 -0.660 0.000 0.894 214 L HN -0.065 nan 8.230 nan 0.000 0.432 215 S N -1.008 115.027 115.700 0.558 0.000 2.356 215 S HA -0.228 4.240 4.470 -0.003 0.000 0.223 215 S C 1.572 176.465 174.600 0.489 0.000 1.032 215 S CA 1.321 59.944 58.200 0.703 0.000 1.005 215 S CB -0.418 63.327 63.200 0.908 0.000 0.867 215 S HN 0.564 nan 8.310 nan 0.000 0.449 216 W N 2.286 123.726 121.300 0.234 0.000 2.358 216 W HA -0.192 4.466 4.660 -0.003 0.000 0.303 216 W C 2.313 178.962 176.519 0.216 0.000 1.208 216 W CA 1.325 58.767 57.345 0.161 0.000 1.274 216 W CB -0.460 29.094 29.460 0.157 0.000 1.138 216 W HN 0.346 nan 8.180 nan 0.000 0.515 217 A N 0.993 123.986 122.820 0.288 0.000 1.898 217 A HA -0.051 4.267 4.320 -0.003 0.000 0.216 217 A C 2.140 179.682 177.584 -0.071 0.000 1.181 217 A CA 2.405 54.511 52.037 0.114 0.000 0.620 217 A CB -1.324 17.862 19.000 0.310 0.000 0.819 217 A HN 0.333 nan 8.150 nan 0.000 0.442 218 A N -0.594 122.252 122.820 0.043 0.000 1.933 218 A HA 0.015 4.333 4.320 -0.003 0.000 0.218 218 A C 2.223 179.726 177.584 -0.136 0.000 1.175 218 A CA 1.719 53.672 52.037 -0.140 0.000 0.628 218 A CB -0.859 18.284 19.000 0.238 0.000 0.814 218 A HN 0.352 nan 8.150 nan 0.000 0.444 219 V N -2.102 117.733 119.914 -0.131 0.000 2.295 219 V HA -0.289 3.829 4.120 -0.003 0.000 0.246 219 V C 2.256 178.071 176.094 -0.465 0.000 1.049 219 V CA 1.928 64.049 62.300 -0.298 0.000 1.024 219 V CB -0.936 30.621 31.823 -0.443 0.000 0.648 219 V HN 0.814 nan 8.190 nan 0.000 0.447 220 W N -0.552 120.492 121.300 -0.427 0.000 2.388 220 W HA -0.047 4.611 4.660 -0.003 0.000 0.294 220 W C 2.296 178.555 176.519 -0.432 0.000 1.212 220 W CA 0.613 57.660 57.345 -0.496 0.000 1.271 220 W CB -0.289 28.793 29.460 -0.631 0.000 1.126 220 W HN 0.151 nan 8.180 nan 0.000 0.535 221 L N -1.066 119.964 121.223 -0.322 0.000 2.141 221 L HA -0.241 4.097 4.340 -0.003 0.000 0.209 221 L C 2.359 178.999 176.870 -0.384 0.000 1.094 221 L CA 1.072 55.566 54.840 -0.576 0.000 0.763 221 L CB -0.765 40.505 42.059 -1.314 0.000 0.908 221 L HN 0.068 nan 8.230 nan 0.000 0.437 222 Y N 0.524 120.629 120.300 -0.324 0.000 2.145 222 Y HA -0.234 4.314 4.550 -0.003 0.000 0.286 222 Y C 2.218 178.031 175.900 -0.146 0.000 1.145 222 Y CA 1.478 59.501 58.100 -0.130 0.000 1.148 222 Y CB -0.273 38.117 38.460 -0.117 0.000 0.981 222 Y HN 0.011 nan 8.280 nan 0.000 0.507 223 L N -0.397 120.607 121.223 -0.365 0.000 2.141 223 L HA -0.171 4.167 4.340 -0.003 0.000 0.209 223 L C 2.662 179.380 176.870 -0.254 0.000 1.094 223 L CA 1.102 55.700 54.840 -0.403 0.000 0.763 223 L CB -0.782 41.022 42.059 -0.424 0.000 0.908 223 L HN 0.337 nan 8.230 nan 0.000 0.437 224 A N -0.467 122.243 122.820 -0.183 0.000 1.970 224 A HA -0.121 4.197 4.320 -0.003 0.000 0.216 224 A C 2.302 179.814 177.584 -0.120 0.000 1.170 224 A CA 1.798 53.762 52.037 -0.122 0.000 0.645 224 A CB -0.462 18.466 19.000 -0.119 0.000 0.816 224 A HN 0.471 nan 8.150 nan 0.000 0.447 225 T N -5.537 108.935 114.554 -0.137 0.000 2.969 225 T HA 0.108 4.456 4.350 -0.003 0.000 0.250 225 T C 0.675 175.332 174.700 -0.072 0.000 1.021 225 T CA 0.615 62.678 62.100 -0.063 0.000 1.003 225 T CB -0.121 68.769 68.868 0.037 0.000 1.040 225 T HN 0.392 nan 8.240 nan 0.000 0.492 226 N N 1.707 120.284 118.700 -0.205 0.000 2.800 226 N HA -0.133 4.605 4.740 -0.003 0.000 0.250 226 N C -0.883 174.642 175.510 0.025 0.000 1.078 226 N CA 1.231 54.122 53.050 -0.265 0.000 0.804 226 N CB -1.420 36.968 38.487 -0.166 0.000 1.135 226 N HN 0.623 nan 8.380 nan 0.000 0.565 227 D N 0.891 121.389 120.400 0.163 0.000 2.339 227 D HA 0.231 4.869 4.640 -0.003 0.000 0.241 227 D C 1.243 177.727 176.300 0.306 0.000 1.183 227 D CA 0.096 54.212 54.000 0.192 0.000 0.859 227 D CB 0.727 41.618 40.800 0.152 0.000 1.067 227 D HN 0.224 nan 8.370 nan 0.000 0.484 228 S N 1.954 117.784 115.700 0.216 0.000 2.493 228 S HA -0.167 4.301 4.470 -0.003 0.000 0.243 228 S C 1.651 176.206 174.600 -0.075 0.000 0.991 228 S CA 0.990 59.224 58.200 0.057 0.000 0.957 228 S CB -0.304 62.900 63.200 0.007 0.000 0.756 228 S HN 0.474 nan 8.310 nan 0.000 0.521 229 T N 1.278 115.766 114.554 -0.111 0.000 2.720 229 T HA -0.102 4.246 4.350 -0.003 0.000 0.268 229 T C 1.195 175.741 174.700 -0.256 0.000 1.037 229 T CA 1.833 63.792 62.100 -0.234 0.000 1.144 229 T CB -0.518 68.118 68.868 -0.388 0.000 0.864 229 T HN 0.611 nan 8.240 nan 0.000 0.444 230 Y N 0.469 120.733 120.300 -0.059 0.000 2.263 230 Y HA 0.107 4.655 4.550 -0.003 0.000 0.292 230 Y C 2.089 177.889 175.900 -0.167 0.000 1.130 230 Y CA 0.010 58.040 58.100 -0.117 0.000 1.179 230 Y CB -0.680 37.707 38.460 -0.122 0.000 0.998 230 Y HN 0.111 nan 8.280 nan 0.000 0.532 231 L N 0.230 121.355 121.223 -0.163 0.000 2.056 231 L HA -0.174 4.164 4.340 -0.003 0.000 0.207 231 L C 1.645 178.372 176.870 -0.239 0.000 1.078 231 L CA 1.894 56.499 54.840 -0.391 0.000 0.749 231 L CB -0.727 40.807 42.059 -0.876 0.000 0.901 231 L HN 0.049 nan 8.230 nan 0.000 0.433 232 D N -0.256 120.025 120.400 -0.198 0.000 2.144 232 D HA -0.180 4.458 4.640 -0.003 0.000 0.199 232 D C 2.158 178.347 176.300 -0.185 0.000 0.984 232 D CA 1.236 55.137 54.000 -0.165 0.000 0.834 232 D CB -0.026 40.692 40.800 -0.137 0.000 0.955 232 D HN 0.391 nan 8.370 nan 0.000 0.465 233 K N 0.565 120.874 120.400 -0.151 0.000 2.057 233 K HA -0.023 4.295 4.320 -0.003 0.000 0.206 233 K C 2.163 178.504 176.600 -0.431 0.000 1.050 233 K CA 0.994 57.133 56.287 -0.247 0.000 0.935 233 K CB -0.084 32.483 32.500 0.111 0.000 0.715 233 K HN 0.014 nan 8.250 nan 0.000 0.439 234 A N 1.964 124.737 122.820 -0.078 0.000 1.892 234 A HA -0.251 4.067 4.320 -0.003 0.000 0.218 234 A C 1.896 179.447 177.584 -0.054 0.000 1.188 234 A CA 1.781 53.861 52.037 0.072 0.000 0.631 234 A CB -0.463 18.548 19.000 0.019 0.000 0.822 234 A HN 0.333 nan 8.150 nan 0.000 0.447 235 E N 0.019 120.129 120.200 -0.150 0.000 2.208 235 E HA -0.115 4.233 4.350 -0.003 0.000 0.193 235 E C 2.275 178.746 176.600 -0.215 0.000 0.988 235 E CA 1.088 57.412 56.400 -0.127 0.000 0.828 235 E CB -0.197 29.472 29.700 -0.052 0.000 0.763 235 E HN 0.809 nan 8.360 nan 0.000 0.478 236 S N 0.403 115.908 115.700 -0.325 0.000 2.423 236 S HA -0.166 4.302 4.470 -0.003 0.000 0.231 236 S C 1.699 176.112 174.600 -0.310 0.000 1.014 236 S CA 0.719 58.717 58.200 -0.337 0.000 0.965 236 S CB -0.403 62.573 63.200 -0.374 0.000 0.785 236 S HN 0.250 nan 8.310 nan 0.000 0.495 237 Y N 1.669 121.931 120.300 -0.064 0.000 2.519 237 Y HA 0.260 4.808 4.550 -0.003 0.000 0.287 237 Y C 2.515 178.129 175.900 -0.475 0.000 1.128 237 Y CA -0.603 57.445 58.100 -0.087 0.000 1.282 237 Y CB -1.030 37.602 38.460 0.286 0.000 1.027 237 Y HN 0.103 nan 8.280 nan 0.000 0.551 238 V N 1.261 120.800 119.914 -0.626 0.000 2.278 238 V HA -0.274 3.844 4.120 -0.003 0.000 0.251 238 V C -0.318 175.337 176.094 -0.732 0.000 1.062 238 V CA 2.150 63.706 62.300 -1.241 0.000 1.038 238 V CB -1.730 29.562 31.823 -0.884 0.000 0.646 238 V HN 0.279 nan 8.190 nan 0.000 0.447 239 P HA -0.069 nan 4.420 nan 0.000 0.222 239 P C 1.178 178.317 177.300 -0.268 0.000 1.147 239 P CA 1.125 64.056 63.100 -0.281 0.000 0.790 239 P CB -0.125 31.442 31.700 -0.223 0.000 0.780 240 N N -2.346 116.134 118.700 -0.366 0.000 2.412 240 N HA -0.035 4.703 4.740 -0.003 0.000 0.184 240 N C 0.182 175.604 175.510 -0.148 0.000 1.101 240 N CA 0.369 53.151 53.050 -0.448 0.000 0.881 240 N CB -0.051 37.709 38.487 -1.212 0.000 0.969 240 N HN 0.172 nan 8.380 nan 0.000 0.459 241 W N 2.119 123.284 121.300 -0.226 0.000 2.158 241 W HA 0.265 4.923 4.660 -0.003 0.000 0.339 241 W C 1.298 177.662 176.519 -0.258 0.000 1.294 241 W CA -1.182 56.023 57.345 -0.234 0.000 1.231 241 W CB -0.344 28.955 29.460 -0.269 0.000 1.143 241 W HN -0.105 nan 8.180 nan 0.000 0.571 242 G N 3.214 111.965 108.800 -0.081 0.000 2.432 242 G HA2 0.162 4.120 3.960 -0.003 0.000 0.239 242 G HA3 0.162 4.120 3.960 -0.003 0.000 0.239 242 G C 0.031 174.863 174.900 -0.113 0.000 1.291 242 G CA -0.539 44.486 45.100 -0.124 0.000 0.863 242 G HN 0.163 nan 8.290 nan 0.000 0.560 243 K N 0.845 121.201 120.400 -0.073 0.000 2.090 243 K HA 0.298 4.616 4.320 -0.003 0.000 0.249 243 K C 0.087 176.658 176.600 -0.049 0.000 0.995 243 K CA -0.889 55.376 56.287 -0.037 0.000 0.914 243 K CB 1.544 34.030 32.500 -0.023 0.000 1.057 243 K HN 0.561 nan 8.250 nan 0.000 0.462 244 E N 1.766 121.958 120.200 -0.012 0.000 2.360 244 E HA 0.079 4.427 4.350 -0.003 0.000 0.269 244 E C -0.450 176.113 176.600 -0.061 0.000 1.022 244 E CA 0.452 56.813 56.400 -0.066 0.000 0.887 244 E CB 0.308 29.975 29.700 -0.055 0.000 0.990 244 E HN 0.428 nan 8.360 nan 0.000 0.426 245 Q N 3.342 123.088 119.800 -0.091 0.000 2.269 245 Q HA 0.072 4.410 4.340 -0.003 0.000 0.300 245 Q C 0.407 176.385 176.000 -0.038 0.000 1.070 245 Q CA 0.924 56.687 55.803 -0.066 0.000 0.957 245 Q CB -0.153 28.540 28.738 -0.076 0.000 1.131 245 Q HN 0.731 nan 8.270 nan 0.000 0.377 246 Q N -1.357 118.430 119.800 -0.022 0.000 2.431 246 Q HA -0.134 4.204 4.340 -0.003 0.000 0.230 246 Q C 0.174 176.180 176.000 0.009 0.000 0.701 246 Q CA 1.845 57.645 55.803 -0.004 0.000 1.290 246 Q CB -2.103 26.636 28.738 0.002 0.000 1.362 246 Q HN 1.593 nan 8.270 nan 0.000 0.762 247 T N -5.208 109.353 114.554 0.011 0.000 2.754 247 T HA 0.608 4.956 4.350 -0.003 0.000 0.296 247 T C -0.465 174.244 174.700 0.016 0.000 1.205 247 T CA -0.315 61.801 62.100 0.027 0.000 1.009 247 T CB 1.742 70.649 68.868 0.065 0.000 1.368 247 T HN -0.096 nan 8.240 nan 0.000 0.509 248 D N -0.202 120.209 120.400 0.019 0.000 2.670 248 D HA 0.396 5.034 4.640 -0.003 0.000 0.255 248 D C -0.393 175.917 176.300 0.017 0.000 1.286 248 D CA -0.430 53.573 54.000 0.005 0.000 0.830 248 D CB -0.397 40.399 40.800 -0.006 0.000 1.065 248 D HN 0.573 nan 8.370 nan 0.000 0.486 249 I N 0.792 121.392 120.570 0.050 0.000 2.460 249 I HA 0.314 4.482 4.170 -0.003 0.000 0.298 249 I C 0.645 176.829 176.117 0.112 0.000 0.989 249 I CA -1.125 60.224 61.300 0.083 0.000 1.173 249 I CB 2.141 40.219 38.000 0.131 0.000 1.338 249 I HN -0.164 nan 8.210 nan 0.000 0.456 250 I N 4.480 125.127 120.570 0.128 0.000 2.752 250 I HA -0.033 4.135 4.170 -0.003 0.000 0.289 250 I C 1.047 177.302 176.117 0.231 0.000 1.197 250 I CA 0.119 61.518 61.300 0.165 0.000 1.432 250 I CB 0.484 38.644 38.000 0.265 0.000 1.359 250 I HN 0.690 nan 8.210 nan 0.000 0.571 251 A N 6.836 129.718 122.820 0.104 0.000 2.587 251 A HA -0.009 4.309 4.320 -0.003 0.000 0.235 251 A C 0.129 177.946 177.584 0.388 0.000 1.044 251 A CA 0.603 52.715 52.037 0.126 0.000 0.754 251 A CB -0.292 18.692 19.000 -0.026 0.000 0.968 251 A HN 0.882 nan 8.150 nan 0.000 0.509 252 Y N -0.953 119.472 120.300 0.210 0.000 2.729 252 Y HA 0.387 4.935 4.550 -0.003 0.000 0.266 252 Y C 0.850 176.800 175.900 0.083 0.000 1.064 252 Y CA -0.280 57.995 58.100 0.292 0.000 1.251 252 Y CB 0.149 38.709 38.460 0.167 0.000 1.379 252 Y HN 0.508 nan 8.280 nan 0.000 0.569 253 K N 0.514 120.612 120.400 -0.504 0.000 2.417 253 K HA 0.068 4.386 4.320 -0.003 0.000 0.196 253 K C 0.039 176.625 176.600 -0.023 0.000 1.023 253 K CA -0.003 55.788 56.287 -0.828 0.000 1.122 253 K CB 0.407 32.262 32.500 -1.076 0.000 0.850 253 K HN 0.442 nan 8.250 nan 0.000 0.521 254 W N 0.094 121.387 121.300 -0.012 0.000 2.987 254 W HA 0.455 5.113 4.660 -0.003 0.000 0.585 254 W C -0.360 176.082 176.519 -0.129 0.000 1.338 254 W CA -0.378 56.967 57.345 -0.000 0.000 0.939 254 W CB 1.422 30.889 29.460 0.012 0.000 3.083 254 W HN -0.049 nan 8.180 nan 0.000 0.720 255 G N 0.808 109.389 108.800 -0.364 0.000 2.660 255 G HA2 0.341 4.299 3.960 -0.003 0.000 0.290 255 G HA3 0.341 4.299 3.960 -0.003 0.000 0.290 255 G C -1.386 173.292 174.900 -0.370 0.000 1.432 255 G CA -0.661 44.003 45.100 -0.726 0.000 0.807 255 G HN 0.290 nan 8.290 nan 0.000 0.485 259 D N 1.450 121.311 120.400 -0.899 0.000 2.354 259 D HA 0.052 4.690 4.640 -0.003 0.000 0.209 259 D C -0.403 175.683 176.300 -0.356 0.000 1.015 259 D CA 1.031 54.600 54.000 -0.718 0.000 0.867 259 D CB 0.275 40.237 40.800 -1.396 0.000 0.933 259 D HN -0.013 nan 8.370 nan 0.000 0.520 260 D N -0.133 120.098 120.400 -0.282 0.000 2.386 260 D HA 0.075 4.713 4.640 -0.003 0.000 0.247 260 D C 0.243 176.486 176.300 -0.095 0.000 1.336 260 D CA -0.417 53.507 54.000 -0.127 0.000 0.976 260 D CB 1.574 42.387 40.800 0.021 0.000 1.257 260 D HN -0.066 nan 8.370 nan 0.000 0.570 261 V N 2.520 122.308 119.914 -0.210 0.000 3.214 261 V HA 0.188 4.306 4.120 -0.003 0.000 0.330 261 V C 1.726 177.572 176.094 -0.413 0.000 1.403 261 V CA 0.029 62.101 62.300 -0.379 0.000 1.143 261 V CB -0.382 30.988 31.823 -0.755 0.000 1.098 261 V HN 0.637 nan 8.190 nan 0.000 0.463 262 H N -0.422 118.281 119.070 -0.612 0.000 2.491 262 H HA -0.113 4.441 4.556 -0.003 0.000 0.290 262 H C 1.651 176.578 175.328 -0.669 0.000 1.050 262 H CA 1.805 57.230 56.048 -1.038 0.000 1.309 262 H CB -0.419 28.275 29.762 -1.780 0.000 1.392 262 H HN 0.505 nan 8.280 nan 0.000 0.554 263 Y N 1.473 121.333 120.300 -0.735 0.000 2.163 263 Y HA -0.047 4.501 4.550 -0.003 0.000 0.288 263 Y C 3.162 178.971 175.900 -0.152 0.000 1.136 263 Y CA 1.257 59.085 58.100 -0.454 0.000 1.147 263 Y CB -0.469 37.783 38.460 -0.346 0.000 0.987 263 Y HN 0.340 nan 8.280 nan 0.000 0.509 264 G N -0.524 108.289 108.800 0.023 0.000 2.408 264 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.217 264 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.217 264 G C 1.866 176.851 174.900 0.141 0.000 1.150 264 G CA 0.834 46.016 45.100 0.137 0.000 0.776 264 G HN 0.460 nan 8.290 nan 0.000 0.542 265 A N 1.685 124.592 122.820 0.146 0.000 1.902 265 A HA -0.073 4.245 4.320 -0.003 0.000 0.217 265 A C 2.244 179.907 177.584 0.131 0.000 1.181 265 A CA 2.032 54.210 52.037 0.235 0.000 0.623 265 A CB -0.456 18.730 19.000 0.311 0.000 0.818 265 A HN 0.610 nan 8.150 nan 0.000 0.443 266 E N -0.205 120.098 120.200 0.172 0.000 2.152 266 E HA -0.113 4.235 4.350 -0.003 0.000 0.192 266 E C 2.034 178.685 176.600 0.086 0.000 0.983 266 E CA 0.983 57.513 56.400 0.217 0.000 0.818 266 E CB -0.473 29.490 29.700 0.437 0.000 0.758 266 E HN 0.559 nan 8.360 nan 0.000 0.467 267 L N 0.815 122.092 121.223 0.089 0.000 1.994 267 L HA -0.163 4.175 4.340 -0.003 0.000 0.208 267 L C 2.594 179.459 176.870 -0.008 0.000 1.071 267 L CA 1.196 56.098 54.840 0.103 0.000 0.745 267 L CB -0.152 42.053 42.059 0.243 0.000 0.892 267 L HN 0.209 nan 8.230 nan 0.000 0.431 268 L N -0.666 120.515 121.223 -0.071 0.000 2.083 268 L HA -0.262 4.076 4.340 -0.003 0.000 0.209 268 L C 2.496 179.204 176.870 -0.271 0.000 1.083 268 L CA 1.146 55.850 54.840 -0.227 0.000 0.752 268 L CB -0.435 41.360 42.059 -0.440 0.000 0.899 268 L HN 0.329 nan 8.230 nan 0.000 0.433 269 L N -0.620 120.420 121.223 -0.304 0.000 2.141 269 L HA -0.173 4.165 4.340 -0.003 0.000 0.209 269 L C 2.838 179.539 176.870 -0.281 0.000 1.094 269 L CA 0.935 55.492 54.840 -0.473 0.000 0.763 269 L CB -0.622 40.804 42.059 -1.054 0.000 0.908 269 L HN 0.238 nan 8.230 nan 0.000 0.437 270 A N 0.170 122.906 122.820 -0.139 0.000 1.877 270 A HA -0.205 4.113 4.320 -0.003 0.000 0.216 270 A C 2.328 179.704 177.584 -0.346 0.000 1.186 270 A CA 1.547 53.585 52.037 0.001 0.000 0.620 270 A CB -0.294 18.754 19.000 0.081 0.000 0.822 270 A HN 0.295 nan 8.150 nan 0.000 0.443 271 K N -0.487 119.506 120.400 -0.680 0.000 2.097 271 K HA 0.004 4.322 4.320 -0.003 0.000 0.205 271 K C 1.821 178.312 176.600 -0.181 0.000 1.050 271 K CA 1.215 57.013 56.287 -0.815 0.000 0.938 271 K CB -0.333 31.729 32.500 -0.730 0.000 0.718 271 K HN 0.469 nan 8.250 nan 0.000 0.442 272 L N 0.497 121.643 121.223 -0.129 0.000 2.179 272 L HA -0.090 4.248 4.340 -0.003 0.000 0.208 272 L C 2.426 179.324 176.870 0.047 0.000 1.096 272 L CA 1.362 56.193 54.840 -0.014 0.000 0.779 272 L CB -0.299 41.727 42.059 -0.054 0.000 0.922 272 L HN 0.335 nan 8.230 nan 0.000 0.443 273 T N -6.127 108.468 114.554 0.068 0.000 2.959 273 T HA 0.088 4.436 4.350 -0.003 0.000 0.254 273 T C 1.052 175.875 174.700 0.205 0.000 1.003 273 T CA 0.322 62.499 62.100 0.128 0.000 0.950 273 T CB 0.112 69.076 68.868 0.159 0.000 1.090 273 T HN 0.179 nan 8.240 nan 0.000 0.503 274 N N 1.034 119.911 118.700 0.294 0.000 2.753 274 N HA -0.166 4.572 4.740 -0.003 0.000 0.251 274 N C -0.718 174.970 175.510 0.296 0.000 1.097 274 N CA 0.696 53.986 53.050 0.400 0.000 0.786 274 N CB -1.539 37.148 38.487 0.334 0.000 1.137 274 N HN 0.653 nan 8.380 nan 0.000 0.566 275 K N 0.285 120.850 120.400 0.274 0.000 2.350 275 K HA 0.002 4.320 4.320 -0.003 0.000 0.279 275 K C 1.175 177.830 176.600 0.092 0.000 1.027 275 K CA -0.189 56.173 56.287 0.126 0.000 0.969 275 K CB 0.798 33.303 32.500 0.010 0.000 0.954 275 K HN 0.173 nan 8.250 nan 0.000 0.474 276 Q N 2.564 122.383 119.800 0.032 0.000 2.181 276 Q HA -0.185 4.152 4.340 -0.003 0.000 0.205 276 Q C 1.630 177.620 176.000 -0.017 0.000 0.980 276 Q CA 1.377 57.206 55.803 0.044 0.000 0.862 276 Q CB -0.117 28.633 28.738 0.020 0.000 0.905 276 Q HN 0.669 nan 8.270 nan 0.000 0.429 277 L N -0.562 120.549 121.223 -0.187 0.000 2.013 277 L HA -0.217 4.121 4.340 -0.003 0.000 0.212 277 L C 1.630 178.404 176.870 -0.160 0.000 1.073 277 L CA 1.952 56.631 54.840 -0.267 0.000 0.753 277 L CB -0.803 40.943 42.059 -0.521 0.000 0.890 277 L HN 0.315 nan 8.230 nan 0.000 0.432 278 Y N -0.004 120.349 120.300 0.088 0.000 2.263 278 Y HA -0.107 4.441 4.550 -0.003 0.000 0.292 278 Y C 2.452 178.440 175.900 0.147 0.000 1.130 278 Y CA 1.212 59.383 58.100 0.118 0.000 1.179 278 Y CB -0.869 37.651 38.460 0.100 0.000 0.998 278 Y HN 0.198 nan 8.280 nan 0.000 0.532 279 K N 0.050 120.648 120.400 0.331 0.000 2.026 279 K HA -0.168 4.150 4.320 -0.003 0.000 0.208 279 K C 1.524 178.263 176.600 0.231 0.000 1.048 279 K CA 1.694 58.209 56.287 0.380 0.000 0.929 279 K CB -0.248 32.526 32.500 0.456 0.000 0.713 279 K HN 0.210 nan 8.250 nan 0.000 0.439 280 D N 0.482 120.976 120.400 0.157 0.000 2.144 280 D HA -0.088 4.550 4.640 -0.003 0.000 0.199 280 D C 1.983 178.329 176.300 0.077 0.000 0.984 280 D CA 1.099 55.157 54.000 0.096 0.000 0.834 280 D CB -0.153 40.677 40.800 0.050 0.000 0.955 280 D HN 0.016 nan 8.370 nan 0.000 0.465 281 S N 0.355 116.123 115.700 0.113 0.000 2.355 281 S HA -0.116 4.352 4.470 -0.003 0.000 0.222 281 S C 1.932 176.614 174.600 0.137 0.000 1.031 281 S CA 0.321 58.611 58.200 0.150 0.000 0.993 281 S CB -0.094 63.257 63.200 0.251 0.000 0.859 281 S HN 0.176 nan 8.310 nan 0.000 0.453 282 I N 2.013 122.630 120.570 0.077 0.000 2.353 282 I HA -0.074 4.094 4.170 -0.003 0.000 0.248 282 I C 1.999 178.030 176.117 -0.144 0.000 1.119 282 I CA 1.369 62.636 61.300 -0.056 0.000 1.417 282 I CB -0.356 37.510 38.000 -0.225 0.000 1.078 282 I HN 0.221 nan 8.210 nan 0.000 0.421 283 E N -0.328 119.817 120.200 -0.091 0.000 2.208 283 E HA -0.222 4.126 4.350 -0.003 0.000 0.193 283 E C 2.187 178.843 176.600 0.095 0.000 0.988 283 E CA 1.134 57.562 56.400 0.046 0.000 0.828 283 E CB -0.172 29.645 29.700 0.195 0.000 0.763 283 E HN 0.520 nan 8.360 nan 0.000 0.478 284 M N 1.144 120.768 119.600 0.041 0.000 2.132 284 M HA -0.181 4.297 4.480 -0.003 0.000 0.263 284 M C 2.182 178.562 176.300 0.133 0.000 1.065 284 M CA 1.275 56.546 55.300 -0.049 0.000 1.122 284 M CB -0.075 32.352 32.600 -0.288 0.000 1.365 284 M HN 0.054 nan 8.290 nan 0.000 0.411 285 N N 0.412 119.258 118.700 0.243 0.000 2.106 285 N HA -0.163 4.575 4.740 -0.003 0.000 0.188 285 N C 1.700 177.411 175.510 0.335 0.000 1.029 285 N CA 1.363 54.657 53.050 0.407 0.000 0.848 285 N CB -0.134 38.578 38.487 0.375 0.000 1.007 285 N HN 0.387 nan 8.380 nan 0.000 0.423 286 L N 0.718 121.977 121.223 0.059 0.000 2.093 286 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 286 L C 1.867 178.795 176.870 0.098 0.000 1.085 286 L CA 0.974 55.727 54.840 -0.146 0.000 0.755 286 L CB -0.479 41.172 42.059 -0.681 0.000 0.904 286 L HN 0.130 nan 8.230 nan 0.000 0.435 287 D N -0.123 120.423 120.400 0.243 0.000 2.117 287 D HA -0.214 4.424 4.640 -0.003 0.000 0.198 287 D C 1.921 178.378 176.300 0.260 0.000 0.982 287 D CA 1.119 55.280 54.000 0.269 0.000 0.828 287 D CB -0.249 40.682 40.800 0.219 0.000 0.967 287 D HN 0.233 nan 8.370 nan 0.000 0.464 288 F N -0.336 119.729 119.950 0.192 0.000 2.154 288 F HA -0.215 4.310 4.527 -0.003 0.000 0.301 288 F C 1.729 177.570 175.800 0.069 0.000 1.087 288 F CA 1.333 59.442 58.000 0.181 0.000 1.274 288 F CB -0.157 39.032 39.000 0.315 0.000 1.009 288 F HN -0.048 nan 8.300 nan 0.000 0.485 289 W N 0.614 121.894 121.300 -0.034 0.000 2.800 289 W HA 0.010 4.668 4.660 -0.004 0.000 0.249 289 W C 2.263 178.660 176.519 -0.204 0.000 1.294 289 W CA 1.457 58.672 57.345 -0.216 0.000 1.402 289 W CB -0.308 28.953 29.460 -0.332 0.000 1.126 289 W HN 0.125 nan 8.180 nan 0.000 0.652 290 T N -5.728 108.848 114.554 0.037 0.000 3.518 290 T HA 0.000 4.348 4.350 -0.003 0.000 0.211 290 T C 1.776 176.500 174.700 0.041 0.000 0.940 290 T CA 1.206 63.342 62.100 0.060 0.000 1.307 290 T CB -0.666 68.232 68.868 0.049 0.000 1.392 290 T HN -0.072 nan 8.240 nan 0.000 0.382 291 T N -0.482 114.105 114.554 0.055 0.000 3.023 291 T HA 0.464 4.812 4.350 -0.003 0.000 0.266 291 T C 1.347 176.052 174.700 0.008 0.000 1.093 291 T CA 0.633 62.745 62.100 0.019 0.000 1.129 291 T CB -0.985 67.907 68.868 0.039 0.000 0.899 291 T HN 1.624 nan 8.240 nan 0.000 0.491 292 G N -0.212 108.607 108.800 0.031 0.000 2.662 292 G HA2 0.215 4.173 3.960 -0.003 0.000 0.686 292 G HA3 0.215 4.173 3.960 -0.003 0.000 0.686 292 G C -1.141 173.832 174.900 0.122 0.000 1.271 292 G CA -0.499 44.624 45.100 0.040 0.000 0.816 292 G HN 1.105 nan 8.290 nan 0.000 0.608 293 V N 1.224 121.257 119.914 0.198 0.000 2.969 293 V HA 0.681 4.799 4.120 -0.003 0.000 0.304 293 V C 0.410 176.611 176.094 0.179 0.000 1.192 293 V CA 0.180 62.582 62.300 0.171 0.000 0.962 293 V CB 1.726 33.642 31.823 0.155 0.000 1.045 293 V HN 1.670 nan 8.190 nan 0.000 0.428 294 N N 4.323 123.088 118.700 0.109 0.000 2.716 294 N HA -0.216 4.522 4.740 -0.003 0.000 0.250 294 N C 1.059 176.643 175.510 0.123 0.000 1.033 294 N CA 1.737 54.849 53.050 0.103 0.000 0.727 294 N CB -1.100 37.450 38.487 0.105 0.000 0.950 294 N HN 1.874 nan 8.380 nan 0.000 0.541 295 G N -1.850 107.014 108.800 0.107 0.000 2.184 295 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.264 295 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.264 295 G C 0.270 175.243 174.900 0.122 0.000 0.975 295 G CA 1.289 46.447 45.100 0.096 0.000 0.642 295 G HN 1.119 nan 8.290 nan 0.000 0.536 296 T N -2.823 111.846 114.554 0.193 0.000 2.932 296 T HA 0.805 5.153 4.350 -0.003 0.000 0.289 296 T C -0.465 174.357 174.700 0.203 0.000 1.039 296 T CA -0.242 62.012 62.100 0.257 0.000 1.024 296 T CB 2.999 72.120 68.868 0.422 0.000 1.090 296 T HN 0.853 nan 8.240 nan 0.000 0.496 297 R N 0.893 121.377 120.500 -0.026 0.000 2.604 297 R HA 0.523 4.861 4.340 -0.003 0.000 0.261 297 R C -1.384 174.393 176.300 -0.873 0.000 1.080 297 R CA -0.771 55.015 56.100 -0.524 0.000 0.917 297 R CB 2.199 32.370 30.300 -0.215 0.000 1.252 297 R HN 0.692 nan 8.270 nan 0.000 0.456 298 V N 3.421 122.421 119.914 -1.524 0.000 2.872 298 V HA 0.122 4.240 4.120 -0.003 0.000 0.307 298 V C 0.210 176.057 176.094 -0.412 0.000 1.072 298 V CA 0.638 62.289 62.300 -1.081 0.000 1.148 298 V CB 1.253 32.208 31.823 -1.447 0.000 0.954 298 V HN 0.906 nan 8.190 nan 0.000 0.490 299 S N 6.250 121.818 115.700 -0.221 0.000 2.572 299 S HA 0.353 4.821 4.470 -0.003 0.000 0.279 299 S C -0.877 173.706 174.600 -0.028 0.000 1.341 299 S CA -0.140 58.039 58.200 -0.034 0.000 1.043 299 S CB 0.490 63.709 63.200 0.032 0.000 0.887 299 S HN 0.605 nan 8.310 nan 0.000 0.516 300 Y N 0.553 120.811 120.300 -0.070 0.000 2.409 300 Y HA 0.448 4.996 4.550 -0.004 0.000 0.343 300 Y C 0.993 176.857 175.900 -0.060 0.000 0.973 300 Y CA -0.536 57.542 58.100 -0.036 0.000 1.064 300 Y CB 2.077 40.526 38.460 -0.020 0.000 1.207 300 Y HN 1.004 nan 8.280 nan 0.000 0.452 301 T N 0.092 114.665 114.554 0.033 0.000 2.828 301 T HA 0.218 4.566 4.350 -0.003 0.000 0.290 301 T C -2.001 172.744 174.700 0.075 0.000 1.019 301 T CA -1.696 60.388 62.100 -0.027 0.000 1.031 301 T CB 1.289 70.118 68.868 -0.065 0.000 1.001 301 T HN 0.362 nan 8.240 nan 0.000 0.531 302 P HA -0.038 nan 4.420 nan 0.000 0.217 302 P C 0.956 178.331 177.300 0.125 0.000 1.148 302 P CA 1.203 64.346 63.100 0.071 0.000 0.828 302 P CB 0.055 31.779 31.700 0.040 0.000 0.783 303 K N -2.024 118.486 120.400 0.185 0.000 2.458 303 K HA 0.275 4.593 4.320 -0.003 0.000 0.194 303 K C 0.991 177.807 176.600 0.359 0.000 1.024 303 K CA 0.617 57.061 56.287 0.262 0.000 1.108 303 K CB -0.063 32.611 32.500 0.289 0.000 0.846 303 K HN 0.140 nan 8.250 nan 0.000 0.518 304 G N 1.400 110.378 108.800 0.298 0.000 2.175 304 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.182 304 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.182 304 G C -0.420 174.616 174.900 0.226 0.000 1.003 304 G CA -0.555 44.751 45.100 0.343 0.000 0.666 304 G HN 0.177 nan 8.290 nan 0.000 0.506 305 L N 2.090 123.227 121.223 -0.143 0.000 2.313 305 L HA 0.795 5.133 4.340 -0.003 0.000 0.282 305 L C 0.825 177.421 176.870 -0.456 0.000 1.092 305 L CA -0.061 54.466 54.840 -0.522 0.000 0.831 305 L CB 0.750 42.201 42.059 -1.014 0.000 1.159 305 L HN 0.764 nan 8.230 nan 0.000 0.442 306 A N 5.604 128.074 122.820 -0.584 0.000 2.438 306 A HA 0.144 4.462 4.320 -0.003 0.000 0.280 306 A C -0.922 176.490 177.584 -0.287 0.000 1.160 306 A CA -0.217 51.327 52.037 -0.820 0.000 0.821 306 A CB -0.678 18.194 19.000 -0.212 0.000 1.101 306 A HN 0.838 nan 8.150 nan 0.000 0.515 307 W N 4.007 125.005 121.300 -0.503 0.000 2.294 307 W HA 0.477 5.135 4.660 -0.003 0.000 0.314 307 W C 0.350 176.662 176.519 -0.345 0.000 1.044 307 W CA -0.553 56.597 57.345 -0.324 0.000 1.284 307 W CB 1.376 30.684 29.460 -0.253 0.000 1.231 307 W HN 0.605 nan 8.180 nan 0.000 0.419 308 L N 6.044 126.931 121.223 -0.560 0.000 2.253 308 L HA 0.456 4.793 4.340 -0.003 0.000 0.205 308 L C -0.510 175.975 176.870 -0.642 0.000 1.078 308 L CA 1.092 55.532 54.840 -0.667 0.000 0.805 308 L CB -0.240 41.327 42.059 -0.820 0.000 0.963 308 L HN 0.304 nan 8.230 nan 0.000 0.459 309 F N -1.884 117.334 119.950 -1.219 0.000 2.719 309 F HA 0.182 4.707 4.527 -0.003 0.000 0.309 309 F C 0.859 176.042 175.800 -1.029 0.000 1.138 309 F CA -0.626 56.856 58.000 -0.863 0.000 0.943 309 F CB 0.810 39.629 39.000 -0.302 0.000 1.304 309 F HN -0.030 nan 8.300 nan 0.000 0.445 310 Q N 1.690 120.906 119.800 -0.973 0.000 2.061 310 Q HA -0.109 4.229 4.340 -0.003 0.000 0.204 310 Q C -0.496 175.352 176.000 -0.254 0.000 0.984 310 Q CA 1.710 57.260 55.803 -0.422 0.000 0.846 310 Q CB -0.098 28.439 28.738 -0.335 0.000 0.902 310 Q HN 0.541 nan 8.270 nan 0.000 0.421 311 W N 0.389 121.464 121.300 -0.375 0.000 2.335 311 W HA 0.441 5.099 4.660 -0.003 0.000 0.306 311 W C 0.777 177.358 176.519 0.102 0.000 1.216 311 W CA 0.425 57.798 57.345 0.046 0.000 1.237 311 W CB 0.959 30.596 29.460 0.295 0.000 1.243 311 W HN 0.366 nan 8.180 nan 0.000 0.493 312 G N 2.166 111.041 108.800 0.126 0.000 2.350 312 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.298 312 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.298 312 G C 1.068 175.818 174.900 -0.250 0.000 1.037 312 G CA 0.521 45.436 45.100 -0.309 0.000 1.074 312 G HN 0.702 nan 8.290 nan 0.000 0.511 313 S N -0.872 114.682 115.700 -0.243 0.000 2.382 313 S HA -0.030 4.438 4.470 -0.003 0.000 0.228 313 S C 2.313 176.744 174.600 -0.283 0.000 1.027 313 S CA 1.320 59.325 58.200 -0.325 0.000 0.991 313 S CB -0.152 62.786 63.200 -0.438 0.000 0.823 313 S HN 0.513 nan 8.310 nan 0.000 0.469 314 L N 1.259 122.273 121.223 -0.348 0.000 2.093 314 L HA -0.008 4.330 4.340 -0.003 0.000 0.208 314 L C 3.191 179.856 176.870 -0.342 0.000 1.085 314 L CA 1.235 55.855 54.840 -0.366 0.000 0.755 314 L CB -0.512 41.285 42.059 -0.437 0.000 0.904 314 L HN 0.344 nan 8.230 nan 0.000 0.435 315 R N -0.142 120.101 120.500 -0.429 0.000 2.083 315 R HA -0.216 4.122 4.340 -0.003 0.000 0.237 315 R C 2.211 178.351 176.300 -0.267 0.000 1.137 315 R CA 1.859 57.739 56.100 -0.367 0.000 0.951 315 R CB -0.573 29.381 30.300 -0.578 0.000 0.851 315 R HN 0.440 nan 8.270 nan 0.000 0.434 316 H N 0.080 119.037 119.070 -0.188 0.000 2.321 316 H HA -0.043 4.511 4.556 -0.003 0.000 0.300 316 H C 2.013 177.189 175.328 -0.252 0.000 1.087 316 H CA 1.748 57.682 56.048 -0.191 0.000 1.319 316 H CB -0.383 29.279 29.762 -0.168 0.000 1.379 316 H HN 0.415 nan 8.280 nan 0.000 0.501 317 A N 0.740 123.530 122.820 -0.051 0.000 1.902 317 A HA -0.173 4.144 4.320 -0.003 0.000 0.217 317 A C 2.673 180.148 177.584 -0.182 0.000 1.181 317 A CA 2.513 54.492 52.037 -0.098 0.000 0.623 317 A CB -0.951 17.996 19.000 -0.088 0.000 0.818 317 A HN 0.604 nan 8.150 nan 0.000 0.443 318 T N -3.719 110.757 114.554 -0.130 0.000 2.951 318 T HA -0.077 4.271 4.350 -0.003 0.000 0.268 318 T C 1.720 176.448 174.700 0.046 0.000 1.073 318 T CA 1.889 63.977 62.100 -0.020 0.000 1.134 318 T CB -0.701 68.207 68.868 0.068 0.000 0.884 318 T HN 0.306 nan 8.240 nan 0.000 0.479 319 T N 1.819 116.377 114.554 0.006 0.000 2.812 319 T HA -0.032 4.316 4.350 -0.003 0.000 0.264 319 T C 2.164 176.864 174.700 0.001 0.000 1.042 319 T CA 0.886 63.035 62.100 0.082 0.000 1.140 319 T CB -0.237 68.686 68.868 0.091 0.000 0.870 319 T HN 0.289 nan 8.240 nan 0.000 0.445 320 Q N 0.889 120.553 119.800 -0.226 0.000 2.170 320 Q HA 0.062 4.400 4.340 -0.003 0.000 0.203 320 Q C 2.669 178.679 176.000 0.016 0.000 0.976 320 Q CA 1.297 56.897 55.803 -0.338 0.000 0.858 320 Q CB -0.643 27.517 28.738 -0.964 0.000 0.907 320 Q HN 0.566 nan 8.270 nan 0.000 0.433 321 A N 0.580 123.405 122.820 0.008 0.000 1.902 321 A HA -0.193 4.125 4.320 -0.003 0.000 0.217 321 A C 1.915 179.554 177.584 0.092 0.000 1.181 321 A CA 1.356 53.388 52.037 -0.007 0.000 0.623 321 A CB -0.811 18.090 19.000 -0.166 0.000 0.818 321 A HN 0.365 nan 8.150 nan 0.000 0.443 322 F N 0.395 120.312 119.950 -0.055 0.000 2.102 322 F HA -0.132 4.393 4.527 -0.003 0.000 0.298 322 F C 1.740 177.473 175.800 -0.111 0.000 1.105 322 F CA 1.587 59.534 58.000 -0.088 0.000 1.239 322 F CB -0.563 38.376 39.000 -0.103 0.000 0.991 322 F HN 0.125 nan 8.300 nan 0.000 0.474 323 L N 0.563 121.591 121.223 -0.325 0.000 2.046 323 L HA -0.097 4.241 4.340 -0.003 0.000 0.208 323 L C 2.779 179.531 176.870 -0.196 0.000 1.077 323 L CA 1.854 56.472 54.840 -0.369 0.000 0.747 323 L CB -1.633 40.334 42.059 -0.154 0.000 0.896 323 L HN 0.232 nan 8.230 nan 0.000 0.432 324 A N -0.413 122.347 122.820 -0.100 0.000 1.902 324 A HA -0.125 4.193 4.320 -0.003 0.000 0.217 324 A C 2.440 180.074 177.584 0.083 0.000 1.181 324 A CA 1.756 53.769 52.037 -0.039 0.000 0.623 324 A CB -1.380 17.710 19.000 0.151 0.000 0.818 324 A HN 0.436 nan 8.150 nan 0.000 0.443 325 G N -0.583 108.238 108.800 0.035 0.000 2.421 325 G HA2 -0.110 3.847 3.960 -0.003 0.000 0.216 325 G HA3 -0.110 3.847 3.960 -0.003 0.000 0.216 325 G C 1.530 176.436 174.900 0.009 0.000 1.171 325 G CA 1.256 46.382 45.100 0.043 0.000 0.775 325 G HN 0.314 nan 8.290 nan 0.000 0.543 326 V N -0.252 119.570 119.914 -0.154 0.000 2.261 326 V HA -0.216 3.902 4.120 -0.003 0.000 0.246 326 V C 2.281 178.440 176.094 0.108 0.000 1.047 326 V CA 1.921 64.155 62.300 -0.111 0.000 1.015 326 V CB -0.745 30.854 31.823 -0.374 0.000 0.642 326 V HN 0.479 nan 8.190 nan 0.000 0.446 327 Y N 0.992 121.316 120.300 0.039 0.000 2.181 327 Y HA -0.227 4.321 4.550 -0.003 0.000 0.288 327 Y C 2.414 178.503 175.900 0.315 0.000 1.146 327 Y CA 1.591 59.808 58.100 0.194 0.000 1.164 327 Y CB -0.325 38.215 38.460 0.133 0.000 0.982 327 Y HN 0.184 nan 8.280 nan 0.000 0.515 328 A N -0.014 122.991 122.820 0.309 0.000 2.019 328 A HA -0.205 4.113 4.320 -0.003 0.000 0.219 328 A C 1.955 179.618 177.584 0.130 0.000 1.164 328 A CA 1.902 54.100 52.037 0.269 0.000 0.644 328 A CB -0.569 18.619 19.000 0.313 0.000 0.805 328 A HN 0.651 nan 8.150 nan 0.000 0.449 329 E N -2.188 118.089 120.200 0.129 0.000 2.371 329 E HA -0.085 4.263 4.350 -0.003 0.000 0.194 329 E C 0.180 176.864 176.600 0.140 0.000 1.012 329 E CA -0.274 56.193 56.400 0.113 0.000 0.860 329 E CB 0.024 29.791 29.700 0.110 0.000 0.811 329 E HN 0.740 nan 8.360 nan 0.000 0.502 330 W N 2.052 123.296 121.300 -0.093 0.000 2.253 330 W HA 0.104 4.761 4.660 -0.004 0.000 0.322 330 W C 1.290 177.736 176.519 -0.121 0.000 1.342 330 W CA 0.465 57.744 57.345 -0.111 0.000 1.218 330 W CB 0.454 29.809 29.460 -0.176 0.000 1.205 330 W HN -0.003 nan 8.180 nan 0.000 0.551 331 E N 3.269 123.202 120.200 -0.444 0.000 2.219 331 E HA -0.130 4.218 4.350 -0.003 0.000 0.198 331 E C 1.843 177.928 176.600 -0.858 0.000 0.998 331 E CA 1.645 57.731 56.400 -0.523 0.000 0.818 331 E CB -0.906 28.587 29.700 -0.345 0.000 0.741 331 E HN 0.786 nan 8.360 nan 0.000 0.477 332 G N -0.814 106.849 108.800 -1.895 0.000 2.744 332 G HA2 0.069 4.027 3.960 -0.003 0.000 0.211 332 G HA3 0.069 4.027 3.960 -0.003 0.000 0.211 332 G C 0.947 175.344 174.900 -0.838 0.000 1.143 332 G CA 0.529 44.551 45.100 -1.797 0.000 0.788 332 G HN 0.623 nan 8.290 nan 0.000 0.534 333 C N 2.106 121.066 119.300 -0.566 0.000 2.657 333 C HA 0.414 4.872 4.460 -0.003 0.000 0.420 333 C C 1.213 176.170 174.990 -0.054 0.000 1.323 333 C CA -0.403 58.505 59.018 -0.184 0.000 1.894 333 C CB -0.518 27.108 27.740 -0.191 0.000 2.681 333 C HN 0.325 nan 8.230 nan 0.000 0.613 334 T N 9.818 124.428 114.554 0.093 0.000 2.831 334 T HA 0.059 4.407 4.350 -0.003 0.000 0.291 334 T C -1.374 173.307 174.700 -0.031 0.000 0.981 334 T CA -0.019 62.097 62.100 0.027 0.000 1.174 334 T CB 0.585 69.490 68.868 0.062 0.000 0.929 334 T HN 0.689 nan 8.240 nan 0.000 0.532 335 P HA -0.189 nan 4.420 nan 0.000 0.216 335 P C 1.783 179.048 177.300 -0.058 0.000 1.154 335 P CA 1.221 64.288 63.100 -0.056 0.000 0.865 335 P CB -0.012 31.658 31.700 -0.050 0.000 0.789 336 S N -1.126 114.539 115.700 -0.058 0.000 2.474 336 S HA -0.088 4.380 4.470 -0.003 0.000 0.235 336 S C 1.591 176.120 174.600 -0.119 0.000 0.997 336 S CA 0.948 59.109 58.200 -0.065 0.000 0.949 336 S CB -0.786 62.386 63.200 -0.048 0.000 0.766 336 S HN 0.223 nan 8.310 nan 0.000 0.517 337 K N 0.531 120.816 120.400 -0.192 0.000 2.379 337 K HA 0.257 4.575 4.320 -0.003 0.000 0.194 337 K C 1.716 178.035 176.600 -0.467 0.000 1.031 337 K CA 0.401 56.418 56.287 -0.450 0.000 1.037 337 K CB -0.040 32.052 32.500 -0.681 0.000 0.824 337 K HN 0.197 nan 8.250 nan 0.000 0.516 338 V N 1.946 121.754 119.914 -0.177 0.000 2.252 338 V HA -0.327 3.791 4.120 -0.003 0.000 0.249 338 V C 2.469 178.576 176.094 0.021 0.000 1.056 338 V CA 2.507 64.793 62.300 -0.022 0.000 1.022 338 V CB -0.668 31.158 31.823 0.005 0.000 0.641 338 V HN 0.454 nan 8.190 nan 0.000 0.445 339 S N -0.573 115.123 115.700 -0.005 0.000 2.402 339 S HA -0.127 4.341 4.470 -0.003 0.000 0.229 339 S C 1.905 176.540 174.600 0.059 0.000 1.021 339 S CA 1.487 59.708 58.200 0.035 0.000 0.974 339 S CB -0.404 62.810 63.200 0.023 0.000 0.800 339 S HN 0.318 nan 8.310 nan 0.000 0.484 340 V N 0.791 120.705 119.914 0.000 0.000 2.307 340 V HA -0.122 3.996 4.120 -0.003 0.000 0.245 340 V C 2.437 178.681 176.094 0.251 0.000 1.045 340 V CA 1.655 63.989 62.300 0.057 0.000 1.024 340 V CB -1.049 30.737 31.823 -0.062 0.000 0.651 340 V HN 0.447 nan 8.190 nan 0.000 0.449 341 Y N 0.854 121.245 120.300 0.152 0.000 2.242 341 Y HA -0.110 4.437 4.550 -0.003 0.000 0.291 341 Y C 2.438 178.475 175.900 0.229 0.000 1.137 341 Y CA 0.743 58.963 58.100 0.200 0.000 1.181 341 Y CB -0.849 37.726 38.460 0.191 0.000 0.989 341 Y HN 0.265 nan 8.280 nan 0.000 0.527 342 K N -0.164 120.420 120.400 0.307 0.000 2.097 342 K HA -0.141 4.177 4.320 -0.003 0.000 0.205 342 K C 1.516 178.200 176.600 0.140 0.000 1.050 342 K CA 1.391 57.783 56.287 0.176 0.000 0.938 342 K CB -0.127 32.433 32.500 0.100 0.000 0.718 342 K HN 0.193 nan 8.250 nan 0.000 0.442 343 D N 0.427 120.931 120.400 0.173 0.000 2.144 343 D HA -0.155 4.483 4.640 -0.003 0.000 0.200 343 D C 1.556 177.988 176.300 0.220 0.000 0.978 343 D CA 0.811 54.904 54.000 0.156 0.000 0.833 343 D CB -0.163 40.729 40.800 0.153 0.000 0.961 343 D HN 0.093 nan 8.370 nan 0.000 0.470 344 F N 1.414 121.455 119.950 0.152 0.000 2.146 344 F HA -0.138 4.387 4.527 -0.003 0.000 0.298 344 F C 2.037 177.914 175.800 0.129 0.000 1.096 344 F CA 0.753 58.860 58.000 0.178 0.000 1.275 344 F CB -0.373 38.763 39.000 0.227 0.000 1.008 344 F HN -0.067 nan 8.300 nan 0.000 0.480 345 L N 1.224 122.497 121.223 0.084 0.000 2.012 345 L HA -0.201 4.137 4.340 -0.003 0.000 0.210 345 L C 2.392 179.198 176.870 -0.105 0.000 1.073 345 L CA 2.412 57.210 54.840 -0.070 0.000 0.748 345 L CB -1.209 40.873 42.059 0.038 0.000 0.891 345 L HN 0.282 nan 8.230 nan 0.000 0.431 346 K N -0.576 119.796 120.400 -0.047 0.000 2.025 346 K HA -0.152 4.165 4.320 -0.003 0.000 0.207 346 K C 2.225 178.846 176.600 0.036 0.000 1.049 346 K CA 1.495 57.766 56.287 -0.026 0.000 0.933 346 K CB -0.246 32.242 32.500 -0.020 0.000 0.714 346 K HN 0.642 nan 8.250 nan 0.000 0.438 347 S N 0.484 116.210 115.700 0.043 0.000 2.368 347 S HA -0.166 4.302 4.470 -0.003 0.000 0.225 347 S C 1.939 176.571 174.600 0.054 0.000 1.030 347 S CA 0.825 59.081 58.200 0.094 0.000 0.999 347 S CB -0.291 63.000 63.200 0.151 0.000 0.844 347 S HN 0.316 nan 8.310 nan 0.000 0.459 348 Q N 0.851 120.575 119.800 -0.125 0.000 2.083 348 Q HA 0.143 4.481 4.340 -0.003 0.000 0.198 348 Q C 2.376 178.365 176.000 -0.019 0.000 0.969 348 Q CA 0.828 56.533 55.803 -0.164 0.000 0.838 348 Q CB -0.541 27.903 28.738 -0.490 0.000 0.900 348 Q HN 0.501 nan 8.270 nan 0.000 0.436 349 I N 1.513 122.085 120.570 0.004 0.000 2.315 349 I HA -0.211 3.956 4.170 -0.003 0.000 0.248 349 I C 1.372 177.567 176.117 0.131 0.000 1.117 349 I CA 1.222 62.598 61.300 0.126 0.000 1.404 349 I CB -0.882 37.185 38.000 0.112 0.000 1.071 349 I HN 0.125 nan 8.210 nan 0.000 0.419 350 D N -0.260 120.203 120.400 0.105 0.000 2.178 350 D HA -0.218 4.419 4.640 -0.003 0.000 0.202 350 D C 2.040 178.297 176.300 -0.071 0.000 0.974 350 D CA 0.920 54.900 54.000 -0.033 0.000 0.841 350 D CB -0.314 40.585 40.800 0.165 0.000 0.953 350 D HN 0.322 nan 8.370 nan 0.000 0.478 351 Y N 1.422 121.706 120.300 -0.026 0.000 2.181 351 Y HA -0.146 4.402 4.550 -0.003 0.000 0.288 351 Y C 2.226 178.159 175.900 0.054 0.000 1.146 351 Y CA 1.577 59.688 58.100 0.018 0.000 1.164 351 Y CB -0.319 38.143 38.460 0.003 0.000 0.982 351 Y HN -0.046 nan 8.280 nan 0.000 0.515 352 A N -0.129 122.832 122.820 0.235 0.000 1.930 352 A HA -0.103 4.215 4.320 -0.003 0.000 0.217 352 A C 2.173 179.843 177.584 0.144 0.000 1.175 352 A CA 1.718 53.860 52.037 0.175 0.000 0.627 352 A CB -0.918 18.079 19.000 -0.006 0.000 0.815 352 A HN 0.530 nan 8.150 nan 0.000 0.443 353 L N -2.378 118.843 121.223 -0.003 0.000 2.307 353 L HA 0.204 4.542 4.340 -0.003 0.000 0.211 353 L C 1.688 178.445 176.870 -0.187 0.000 1.099 353 L CA 0.874 55.675 54.840 -0.065 0.000 0.816 353 L CB 0.009 41.952 42.059 -0.194 0.000 0.952 353 L HN 0.568 nan 8.230 nan 0.000 0.455 354 G N -1.132 107.459 108.800 -0.348 0.000 4.251 354 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.221 354 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.221 354 G C 0.921 175.811 174.900 -0.017 0.000 0.836 354 G CA 0.300 45.309 45.100 -0.152 0.000 1.033 354 G HN 0.190 nan 8.290 nan 0.000 0.759 355 S N 0.338 115.987 115.700 -0.085 0.000 2.469 355 S HA -0.089 4.379 4.470 -0.003 0.000 0.238 355 S C 2.155 176.737 174.600 -0.030 0.000 0.998 355 S CA 2.168 60.413 58.200 0.075 0.000 0.957 355 S CB -0.499 62.762 63.200 0.101 0.000 0.764 355 S HN 1.017 nan 8.310 nan 0.000 0.514 356 T N -3.295 111.149 114.554 -0.184 0.000 3.129 356 T HA 0.535 4.883 4.350 -0.003 0.000 0.251 356 T C 1.518 176.161 174.700 -0.095 0.000 1.117 356 T CA 0.608 62.611 62.100 -0.162 0.000 1.034 356 T CB -0.032 68.680 68.868 -0.259 0.000 0.968 356 T HN 1.096 nan 8.240 nan 0.000 0.526 357 G N 1.694 110.451 108.800 -0.072 0.000 2.218 357 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.216 357 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.216 357 G C 0.048 174.892 174.900 -0.094 0.000 0.994 357 G CA -0.172 44.896 45.100 -0.053 0.000 0.637 357 G HN 0.979 nan 8.290 nan 0.000 0.505 358 R N -0.261 120.128 120.500 -0.186 0.000 2.740 358 R HA 0.806 5.144 4.340 -0.003 0.000 0.273 358 R C -0.426 175.651 176.300 -0.372 0.000 0.998 358 R CA -0.047 55.899 56.100 -0.256 0.000 0.900 358 R CB 0.935 31.053 30.300 -0.303 0.000 1.223 358 R HN 0.633 nan 8.270 nan 0.000 0.466 359 S N 0.776 116.310 115.700 -0.276 0.000 2.586 359 S HA 0.405 4.873 4.470 -0.003 0.000 0.274 359 S C -0.467 173.912 174.600 -0.368 0.000 1.281 359 S CA -0.690 57.402 58.200 -0.180 0.000 1.035 359 S CB 0.194 63.428 63.200 0.057 0.000 0.962 359 S HN 0.546 nan 8.310 nan 0.000 0.512 360 F N 2.795 122.695 119.950 -0.085 0.000 2.639 360 F HA 0.344 4.869 4.527 -0.003 0.000 0.302 360 F C -0.024 175.717 175.800 -0.098 0.000 1.097 360 F CA -0.319 57.585 58.000 -0.160 0.000 1.294 360 F CB 0.907 39.766 39.000 -0.234 0.000 1.027 360 F HN 0.258 nan 8.300 nan 0.000 0.550 361 V N 1.455 121.441 119.914 0.119 0.000 2.347 361 V HA 0.224 4.342 4.120 -0.003 0.000 0.280 361 V C 0.258 176.440 176.094 0.147 0.000 1.021 361 V CA -1.216 61.156 62.300 0.121 0.000 0.847 361 V CB 1.425 33.337 31.823 0.149 0.000 0.990 361 V HN -0.185 nan 8.190 nan 0.000 0.444 362 V N 4.776 124.746 119.914 0.093 0.000 2.617 362 V HA 0.275 4.393 4.120 -0.003 0.000 0.304 362 V C 1.505 177.675 176.094 0.128 0.000 1.040 362 V CA 1.471 63.809 62.300 0.064 0.000 1.149 362 V CB 0.345 32.175 31.823 0.013 0.000 0.914 362 V HN 1.327 nan 8.190 nan 0.000 0.487 363 G N 3.681 112.526 108.800 0.076 0.000 2.198 363 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.260 363 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.260 363 G C -0.396 174.737 174.900 0.388 0.000 1.025 363 G CA 0.756 45.960 45.100 0.173 0.000 0.769 363 G HN 1.280 nan 8.290 nan 0.000 0.507 364 Y N -0.571 119.807 120.300 0.129 0.000 2.504 364 Y HA 0.526 5.074 4.550 -0.003 0.000 0.344 364 Y C 0.778 176.706 175.900 0.046 0.000 1.023 364 Y CA 0.604 58.763 58.100 0.098 0.000 1.020 364 Y CB 1.456 39.979 38.460 0.105 0.000 1.282 364 Y HN 1.593 nan 8.280 nan 0.000 0.454 365 G N 1.894 110.222 108.800 -0.786 0.000 2.601 365 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.252 365 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.252 365 G C -1.398 173.382 174.900 -0.200 0.000 1.294 365 G CA -0.466 44.320 45.100 -0.524 0.000 0.912 365 G HN 1.050 nan 8.290 nan 0.000 0.574 366 V N 1.938 121.779 119.914 -0.123 0.000 2.488 366 V HA 0.375 4.493 4.120 -0.003 0.000 0.277 366 V C 1.322 177.362 176.094 -0.090 0.000 1.046 366 V CA 0.863 63.110 62.300 -0.088 0.000 0.986 366 V CB 0.968 32.754 31.823 -0.063 0.000 0.989 366 V HN 1.229 nan 8.190 nan 0.000 0.475 367 N N 3.401 122.054 118.700 -0.078 0.000 2.686 367 N HA -0.124 4.614 4.740 -0.003 0.000 0.261 367 N C -2.150 173.303 175.510 -0.095 0.000 1.001 367 N CA -0.294 52.709 53.050 -0.078 0.000 0.764 367 N CB 0.126 38.565 38.487 -0.080 0.000 0.898 367 N HN 0.518 nan 8.380 nan 0.000 0.544 368 P HA 0.220 nan 4.420 nan 0.000 0.272 368 P C -2.626 174.645 177.300 -0.047 0.000 1.240 368 P CA -0.924 62.144 63.100 -0.054 0.000 0.791 368 P CB 0.098 31.804 31.700 0.010 0.000 0.978 369 P HA 0.122 nan 4.420 nan 0.000 0.268 369 P C 0.383 177.637 177.300 -0.077 0.000 1.205 369 P CA 0.467 63.590 63.100 0.039 0.000 0.771 369 P CB 0.227 32.014 31.700 0.145 0.000 0.858 370 Q N 0.637 120.331 119.800 -0.177 0.000 2.214 370 Q HA 0.086 4.424 4.340 -0.003 0.000 0.229 370 Q C -0.016 175.468 176.000 -0.861 0.000 0.835 370 Q CA 0.234 55.767 55.803 -0.449 0.000 0.953 370 Q CB 0.566 29.017 28.738 -0.478 0.000 1.131 370 Q HN 0.625 nan 8.270 nan 0.000 0.501 371 H N 0.774 119.641 119.070 -0.339 0.000 2.591 371 H HA 0.243 4.797 4.556 -0.004 0.000 0.241 371 H C -2.453 172.763 175.328 -0.187 0.000 1.292 371 H CA -1.689 54.058 56.048 -0.501 0.000 1.022 371 H CB 0.630 30.256 29.762 -0.226 0.000 1.875 371 H HN 0.144 nan 8.280 nan 0.000 0.570 372 P HA -0.073 nan 4.420 nan 0.000 0.269 372 P C 0.152 177.753 177.300 0.501 0.000 1.209 372 P CA 0.106 63.375 63.100 0.281 0.000 0.776 372 P CB 0.949 32.795 31.700 0.244 0.000 0.876 373 H N 3.028 122.319 119.070 0.368 0.000 3.291 373 H HA 0.093 4.647 4.556 -0.004 0.000 0.256 373 H C -0.361 175.252 175.328 0.475 0.000 1.315 373 H CA 0.636 56.945 56.048 0.435 0.000 1.521 373 H CB -0.866 29.113 29.762 0.362 0.000 1.621 373 H HN 0.341 nan 8.280 nan 0.000 0.498 374 H N 4.598 123.810 119.070 0.237 0.000 3.083 374 H HA 0.164 4.718 4.556 -0.004 0.000 0.339 374 H C 0.391 175.575 175.328 -0.239 0.000 1.020 374 H CA -0.591 55.470 56.048 0.022 0.000 1.360 374 H CB 0.839 30.703 29.762 0.170 0.000 1.811 374 H HN 0.708 nan 8.280 nan 0.000 0.493 375 R N 1.306 121.260 120.500 -0.910 0.000 2.070 375 R HA -0.089 4.249 4.340 -0.003 0.000 0.233 375 R C 1.531 177.579 176.300 -0.420 0.000 1.137 375 R CA 2.283 57.712 56.100 -1.119 0.000 0.945 375 R CB -0.033 29.481 30.300 -1.310 0.000 0.845 375 R HN 0.454 nan 8.270 nan 0.000 0.430 376 T N 0.649 115.133 114.554 -0.117 0.000 2.821 376 T HA -0.056 4.292 4.350 -0.003 0.000 0.267 376 T C 1.890 176.786 174.700 0.326 0.000 1.046 376 T CA 1.217 63.432 62.100 0.191 0.000 1.139 376 T CB -0.151 68.918 68.868 0.335 0.000 0.871 376 T HN 0.369 nan 8.240 nan 0.000 0.454 377 A N 0.957 124.057 122.820 0.467 0.000 1.930 377 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 377 A C 2.075 179.550 177.584 -0.182 0.000 1.175 377 A CA 1.572 53.653 52.037 0.073 0.000 0.627 377 A CB -0.859 18.132 19.000 -0.015 0.000 0.815 377 A HN 0.727 nan 8.150 nan 0.000 0.443 378 H N -0.618 118.179 119.070 -0.454 0.000 2.299 378 H HA 0.058 4.612 4.556 -0.004 0.000 0.302 378 H C 1.419 176.510 175.328 -0.395 0.000 1.078 378 H CA 1.133 56.746 56.048 -0.725 0.000 1.323 378 H CB -0.247 29.226 29.762 -0.481 0.000 1.381 378 H HN 0.620 nan 8.280 nan 0.000 0.498 379 G N 1.268 109.814 108.800 -0.424 0.000 2.248 379 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.263 379 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.263 379 G C 0.067 174.685 174.900 -0.470 0.000 1.082 379 G CA 0.752 45.614 45.100 -0.397 0.000 0.863 379 G HN 0.630 nan 8.290 nan 0.000 0.495 380 S N -0.867 114.463 115.700 -0.618 0.000 2.572 380 S HA 0.418 4.885 4.470 -0.003 0.000 0.279 380 S C 1.129 175.621 174.600 -0.181 0.000 1.341 380 S CA 0.812 58.700 58.200 -0.520 0.000 1.043 380 S CB 0.204 63.258 63.200 -0.242 0.000 0.887 380 S HN 1.311 nan 8.310 nan 0.000 0.516 381 W N 2.240 123.438 121.300 -0.169 0.000 2.862 381 W HA 0.352 5.009 4.660 -0.004 0.000 0.376 381 W C 0.769 177.264 176.519 -0.039 0.000 1.028 381 W CA 0.105 57.401 57.345 -0.081 0.000 1.757 381 W CB -0.799 28.627 29.460 -0.056 0.000 1.128 381 W HN 0.659 nan 8.180 nan 0.000 0.566 382 T N -3.256 111.171 114.554 -0.211 0.000 3.170 382 T HA 0.126 4.474 4.350 -0.003 0.000 0.288 382 T C 0.282 174.935 174.700 -0.078 0.000 0.992 382 T CA 0.325 62.347 62.100 -0.131 0.000 0.909 382 T CB -0.385 68.323 68.868 -0.265 0.000 1.133 382 T HN 0.035 nan 8.240 nan 0.000 0.530 383 D N 1.528 121.872 120.400 -0.093 0.000 2.699 383 D HA -0.168 4.470 4.640 -0.003 0.000 0.239 383 D C -0.619 175.652 176.300 -0.047 0.000 1.136 383 D CA 0.950 54.892 54.000 -0.096 0.000 0.668 383 D CB -1.360 39.456 40.800 0.025 0.000 1.060 383 D HN 0.775 nan 8.370 nan 0.000 0.429 384 Q N 0.018 119.776 119.800 -0.069 0.000 2.274 384 Q HA 0.359 4.697 4.340 -0.003 0.000 0.268 384 Q C 1.024 176.876 176.000 -0.247 0.000 1.015 384 Q CA -0.690 55.019 55.803 -0.157 0.000 0.775 384 Q CB 1.548 30.179 28.738 -0.178 0.000 1.256 384 Q HN 0.206 nan 8.270 nan 0.000 0.442 385 M N 0.585 119.811 119.600 -0.623 0.000 2.296 385 M HA -0.128 4.350 4.480 -0.003 0.000 0.265 385 M C 1.831 177.834 176.300 -0.495 0.000 1.064 385 M CA 1.801 56.512 55.300 -0.982 0.000 1.109 385 M CB 0.136 32.051 32.600 -1.142 0.000 1.396 385 M HN 0.777 nan 8.290 nan 0.000 0.430 386 T N -2.708 111.651 114.554 -0.324 0.000 3.085 386 T HA 0.040 4.388 4.350 -0.003 0.000 0.263 386 T C 0.595 175.196 174.700 -0.166 0.000 1.127 386 T CA 0.467 62.426 62.100 -0.234 0.000 1.103 386 T CB -0.321 68.429 68.868 -0.197 0.000 0.921 386 T HN 0.354 nan 8.240 nan 0.000 0.510 387 S N 1.236 116.849 115.700 -0.146 0.000 2.575 387 S HA 0.625 5.093 4.470 -0.003 0.000 0.278 387 S C -3.288 171.071 174.600 -0.402 0.000 1.139 387 S CA -1.675 56.378 58.200 -0.244 0.000 0.954 387 S CB 2.541 65.538 63.200 -0.338 0.000 1.054 387 S HN 0.057 nan 8.310 nan 0.000 0.483 388 P HA 0.149 nan 4.420 nan 0.000 0.273 388 P C 0.931 178.136 177.300 -0.158 0.000 1.250 388 P CA -0.207 62.638 63.100 -0.425 0.000 0.793 388 P CB 0.252 31.502 31.700 -0.750 0.000 1.011 389 T N -3.040 111.446 114.554 -0.113 0.000 3.194 389 T HA 0.111 4.459 4.350 -0.003 0.000 0.251 389 T C 0.400 175.245 174.700 0.243 0.000 1.132 389 T CA 0.270 62.394 62.100 0.039 0.000 1.028 389 T CB -1.228 67.679 68.868 0.064 0.000 0.976 389 T HN 0.531 nan 8.240 nan 0.000 0.535 390 Y N -1.772 118.673 120.300 0.241 0.000 2.588 390 Y HA 0.716 5.264 4.550 -0.003 0.000 0.343 390 Y C -0.745 175.357 175.900 0.336 0.000 1.065 390 Y CA -2.239 56.015 58.100 0.257 0.000 1.038 390 Y CB 0.470 39.001 38.460 0.118 0.000 1.297 390 Y HN -0.097 nan 8.280 nan 0.000 0.467 391 H N 1.931 121.109 119.070 0.180 0.000 2.722 391 H HA 0.400 4.954 4.556 -0.004 0.000 0.328 391 H C 0.716 176.054 175.328 0.015 0.000 1.067 391 H CA -0.436 55.663 56.048 0.085 0.000 1.447 391 H CB 1.330 31.086 29.762 -0.009 0.000 1.469 391 H HN 0.689 nan 8.280 nan 0.000 0.544 392 R N 1.944 122.323 120.500 -0.201 0.000 2.189 392 R HA -0.001 4.337 4.340 -0.003 0.000 0.218 392 R C -0.143 175.772 176.300 -0.643 0.000 1.074 392 R CA 0.737 56.614 56.100 -0.372 0.000 0.991 392 R CB 0.186 30.058 30.300 -0.714 0.000 0.883 392 R HN 0.589 nan 8.270 nan 0.000 0.457 393 H N -1.133 117.701 119.070 -0.393 0.000 2.865 393 H HA 0.266 4.820 4.556 -0.003 0.000 0.372 393 H C -0.579 174.373 175.328 -0.628 0.000 1.173 393 H CA -0.671 54.885 56.048 -0.820 0.000 1.147 393 H CB 1.967 30.605 29.762 -1.875 0.000 1.805 393 H HN -0.246 nan 8.280 nan 0.000 0.553 394 T N 2.397 116.624 114.554 -0.546 0.000 2.770 394 T HA 0.253 4.601 4.350 -0.003 0.000 0.297 394 T C 0.813 175.171 174.700 -0.570 0.000 0.997 394 T CA -0.480 61.311 62.100 -0.515 0.000 0.949 394 T CB 0.101 68.569 68.868 -0.667 0.000 0.941 394 T HN 0.399 nan 8.240 nan 0.000 0.457 395 I N 5.132 125.488 120.570 -0.355 0.000 2.213 395 I HA 0.242 4.410 4.170 -0.003 0.000 0.295 395 I C -0.521 175.639 176.117 0.071 0.000 1.172 395 I CA -0.702 60.477 61.300 -0.201 0.000 1.443 395 I CB -0.345 37.612 38.000 -0.071 0.000 1.491 395 I HN 0.574 nan 8.210 nan 0.000 0.652 396 Y N 4.777 125.240 120.300 0.271 0.000 2.904 396 Y HA 0.139 4.687 4.550 -0.003 0.000 0.336 396 Y C 1.716 177.868 175.900 0.421 0.000 1.263 396 Y CA 1.304 59.651 58.100 0.412 0.000 1.547 396 Y CB 0.242 39.059 38.460 0.595 0.000 1.272 396 Y HN 0.734 nan 8.280 nan 0.000 0.596 397 G N 0.921 109.979 108.800 0.430 0.000 2.253 397 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.251 397 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.251 397 G C 0.385 175.319 174.900 0.056 0.000 0.998 397 G CA -0.180 45.081 45.100 0.268 0.000 0.621 397 G HN 1.162 nan 8.290 nan 0.000 0.524 398 A N 0.354 123.111 122.820 -0.105 0.000 2.522 398 A HA 0.557 4.875 4.320 -0.003 0.000 0.256 398 A C 0.337 177.763 177.584 -0.263 0.000 1.086 398 A CA 0.592 52.283 52.037 -0.576 0.000 0.763 398 A CB 0.430 19.172 19.000 -0.430 0.000 1.024 398 A HN 1.526 nan 8.150 nan 0.000 0.502 399 L N 5.672 126.709 121.223 -0.310 0.000 2.261 399 L HA 0.452 4.790 4.340 -0.003 0.000 0.289 399 L C 0.396 177.235 176.870 -0.051 0.000 1.059 399 L CA -0.147 54.550 54.840 -0.239 0.000 0.816 399 L CB 0.766 42.505 42.059 -0.534 0.000 1.191 399 L HN 0.694 nan 8.230 nan 0.000 0.431 400 V N 3.278 123.211 119.914 0.032 0.000 3.237 400 V HA 0.404 4.522 4.120 -0.003 0.000 0.305 400 V C 1.537 177.688 176.094 0.095 0.000 1.096 400 V CA 0.357 62.761 62.300 0.172 0.000 1.130 400 V CB -0.001 31.979 31.823 0.261 0.000 1.048 400 V HN 0.855 nan 8.190 nan 0.000 0.484 401 G N 1.008 109.936 108.800 0.212 0.000 2.553 401 G HA2 0.304 4.261 3.960 -0.003 0.000 0.218 401 G HA3 0.304 4.261 3.960 -0.003 0.000 0.218 401 G C 0.983 175.777 174.900 -0.176 0.000 1.195 401 G CA 1.173 46.265 45.100 -0.013 0.000 0.779 401 G HN 2.276 nan 8.290 nan 0.000 0.577 402 G N -1.551 107.195 108.800 -0.089 0.000 2.381 402 G HA2 0.250 4.208 3.960 -0.003 0.000 0.672 402 G HA3 0.250 4.208 3.960 -0.003 0.000 0.672 402 G C -3.154 171.723 174.900 -0.039 0.000 1.324 402 G CA -0.283 44.646 45.100 -0.286 0.000 0.975 402 G HN 0.397 nan 8.290 nan 0.000 0.593 403 P HA 0.333 nan 4.420 nan 0.000 0.274 403 P C -0.263 177.211 177.300 0.290 0.000 1.256 403 P CA 0.130 63.334 63.100 0.172 0.000 0.795 403 P CB 0.591 32.382 31.700 0.151 0.000 1.038 404 D N -1.251 119.268 120.400 0.199 0.000 2.447 404 D HA -0.021 4.617 4.640 -0.003 0.000 0.265 404 D C 1.224 177.299 176.300 -0.374 0.000 1.250 404 D CA -0.505 53.577 54.000 0.136 0.000 1.046 404 D CB -0.683 40.106 40.800 -0.019 0.000 1.095 404 D HN 0.360 nan 8.370 nan 0.000 0.555 405 N N -1.037 116.976 118.700 -1.145 0.000 2.430 405 N HA -0.178 4.560 4.740 -0.003 0.000 0.186 405 N C 0.420 175.540 175.510 -0.650 0.000 1.032 405 N CA 0.755 52.870 53.050 -1.557 0.000 0.893 405 N CB -0.057 37.522 38.487 -1.514 0.000 0.957 405 N HN 0.508 nan 8.380 nan 0.000 0.442 406 A N 0.186 122.785 122.820 -0.369 0.000 2.630 406 A HA 0.214 4.532 4.320 -0.003 0.000 0.290 406 A C -0.007 177.542 177.584 -0.058 0.000 1.267 406 A CA -0.263 51.669 52.037 -0.176 0.000 0.950 406 A CB 0.382 19.302 19.000 -0.135 0.000 1.144 406 A HN 0.313 nan 8.150 nan 0.000 0.527 407 D N -1.166 119.218 120.400 -0.026 0.000 3.046 407 D HA -0.154 4.484 4.640 -0.003 0.000 0.210 407 D C 0.754 177.153 176.300 0.165 0.000 1.124 407 D CA 1.422 55.501 54.000 0.131 0.000 0.986 407 D CB -1.489 39.422 40.800 0.184 0.000 1.118 407 D HN 0.711 nan 8.370 nan 0.000 0.416 408 G N 0.174 109.032 108.800 0.096 0.000 2.441 408 G HA2 0.352 4.309 3.960 -0.003 0.000 0.243 408 G HA3 0.352 4.309 3.960 -0.003 0.000 0.243 408 G C -0.772 174.266 174.900 0.229 0.000 1.281 408 G CA -0.031 45.139 45.100 0.116 0.000 0.854 408 G HN 0.235 nan 8.290 nan 0.000 0.560 409 Y N 0.434 120.784 120.300 0.084 0.000 2.436 409 Y HA 0.497 5.044 4.550 -0.003 0.000 0.327 409 Y C -0.729 175.213 175.900 0.070 0.000 1.138 409 Y CA -0.875 57.295 58.100 0.117 0.000 1.042 409 Y CB 1.599 40.228 38.460 0.282 0.000 1.302 409 Y HN 0.572 nan 8.280 nan 0.000 0.439 410 T N 5.159 119.311 114.554 -0.670 0.000 2.815 410 T HA 0.155 4.503 4.350 -0.003 0.000 0.289 410 T C -1.291 172.936 174.700 -0.788 0.000 1.000 410 T CA -0.566 61.194 62.100 -0.567 0.000 0.958 410 T CB 0.737 69.422 68.868 -0.304 0.000 0.944 410 T HN 0.572 nan 8.240 nan 0.000 0.442 411 D N 3.598 123.617 120.400 -0.636 0.000 2.508 411 D HA 0.140 4.778 4.640 -0.003 0.000 0.224 411 D C -0.060 176.156 176.300 -0.141 0.000 1.171 411 D CA -0.008 53.806 54.000 -0.310 0.000 1.006 411 D CB 0.186 40.980 40.800 -0.008 0.000 1.073 411 D HN 0.473 nan 8.370 nan 0.000 0.513 412 E N 2.057 122.158 120.200 -0.165 0.000 2.293 412 E HA 0.235 4.583 4.350 -0.003 0.000 0.270 412 E C 0.847 177.407 176.600 -0.067 0.000 0.879 412 E CA -0.764 55.532 56.400 -0.174 0.000 0.756 412 E CB 2.312 31.886 29.700 -0.211 0.000 1.208 412 E HN 0.259 nan 8.360 nan 0.000 0.428 413 I N 2.719 123.245 120.570 -0.073 0.000 2.361 413 I HA -0.267 3.901 4.170 -0.003 0.000 0.251 413 I C 1.426 177.600 176.117 0.095 0.000 1.133 413 I CA 1.704 63.026 61.300 0.037 0.000 1.413 413 I CB 0.051 38.000 38.000 -0.086 0.000 1.073 413 I HN 0.539 nan 8.210 nan 0.000 0.424 414 N N -0.440 118.233 118.700 -0.045 0.000 2.467 414 N HA -0.140 4.598 4.740 -0.003 0.000 0.184 414 N C 0.857 176.297 175.510 -0.118 0.000 1.106 414 N CA 0.105 53.139 53.050 -0.026 0.000 0.892 414 N CB -0.327 38.077 38.487 -0.139 0.000 0.969 414 N HN 0.120 nan 8.380 nan 0.000 0.454 415 N N 0.902 119.517 118.700 -0.140 0.000 2.739 415 N HA -0.054 4.684 4.740 -0.003 0.000 0.266 415 N C -0.213 175.156 175.510 -0.236 0.000 1.168 415 N CA -0.617 52.268 53.050 -0.274 0.000 1.055 415 N CB -0.165 38.192 38.487 -0.216 0.000 1.393 415 N HN 0.450 nan 8.380 nan 0.000 0.514 416 Y N 0.451 120.576 120.300 -0.291 0.000 2.561 416 Y HA 0.128 4.676 4.550 -0.003 0.000 0.291 416 Y C 1.442 177.201 175.900 -0.235 0.000 1.141 416 Y CA -0.104 57.797 58.100 -0.332 0.000 1.303 416 Y CB -0.450 37.631 38.460 -0.633 0.000 1.015 416 Y HN 0.090 nan 8.280 nan 0.000 0.547 417 V N 1.469 121.089 119.914 -0.491 0.000 2.323 417 V HA -0.206 3.912 4.120 -0.003 0.000 0.244 417 V C 1.673 177.600 176.094 -0.278 0.000 1.041 417 V CA 2.118 63.969 62.300 -0.747 0.000 1.025 417 V CB -0.398 30.797 31.823 -1.047 0.000 0.656 417 V HN 0.535 nan 8.190 nan 0.000 0.451 418 N N -0.418 118.188 118.700 -0.158 0.000 2.220 418 N HA 0.048 4.786 4.740 -0.003 0.000 0.195 418 N C 0.699 176.331 175.510 0.203 0.000 1.123 418 N CA 0.225 53.296 53.050 0.035 0.000 0.874 418 N CB 0.363 38.882 38.487 0.053 0.000 0.995 418 N HN 0.325 nan 8.380 nan 0.000 0.498 419 N N 0.993 119.794 118.700 0.169 0.000 2.299 419 N HA 0.084 4.822 4.740 -0.003 0.000 0.246 419 N C -0.577 175.129 175.510 0.327 0.000 1.254 419 N CA -0.021 53.192 53.050 0.271 0.000 0.879 419 N CB 0.879 39.469 38.487 0.172 0.000 1.214 419 N HN 0.227 nan 8.380 nan 0.000 0.510 420 E N 0.235 120.655 120.200 0.366 0.000 2.280 420 E HA 0.445 4.793 4.350 -0.003 0.000 0.261 420 E C -0.385 176.444 176.600 0.382 0.000 1.088 420 E CA -0.692 55.950 56.400 0.404 0.000 0.915 420 E CB 1.039 30.960 29.700 0.368 0.000 1.141 420 E HN 0.261 nan 8.360 nan 0.000 0.433 421 I N -1.231 119.491 120.570 0.253 0.000 2.689 421 I HA 0.894 5.062 4.170 -0.003 0.000 0.299 421 I C -0.951 175.156 176.117 -0.017 0.000 1.059 421 I CA -0.969 60.400 61.300 0.115 0.000 1.055 421 I CB 2.175 40.245 38.000 0.116 0.000 1.243 421 I HN 0.534 nan 8.210 nan 0.000 0.425 422 A N 3.156 125.870 122.820 -0.177 0.000 2.601 422 A HA 0.491 4.809 4.320 -0.003 0.000 0.291 422 A C 0.253 178.007 177.584 0.283 0.000 1.075 422 A CA -0.558 51.471 52.037 -0.015 0.000 0.671 422 A CB 0.925 19.668 19.000 -0.430 0.000 1.277 422 A HN 0.941 nan 8.150 nan 0.000 0.417 423 C N 0.613 120.134 119.300 0.367 0.000 2.393 423 C HA -0.152 4.306 4.460 -0.003 0.000 0.276 423 C C 2.543 177.874 174.990 0.567 0.000 1.215 423 C CA 1.837 61.153 59.018 0.496 0.000 1.743 423 C CB -0.959 27.035 27.740 0.422 0.000 2.044 423 C HN 0.959 nan 8.230 nan 0.000 0.464 424 D N -0.620 120.083 120.400 0.505 0.000 2.218 424 D HA -0.194 4.444 4.640 -0.003 0.000 0.204 424 D C 1.642 178.326 176.300 0.639 0.000 0.976 424 D CA 1.427 55.814 54.000 0.645 0.000 0.853 424 D CB -0.580 40.586 40.800 0.610 0.000 0.939 424 D HN 0.458 nan 8.370 nan 0.000 0.481 425 Y N 1.287 121.770 120.300 0.305 0.000 2.224 425 Y HA -0.068 4.480 4.550 -0.004 0.000 0.289 425 Y C 1.926 177.912 175.900 0.143 0.000 1.146 425 Y CA 0.910 59.102 58.100 0.153 0.000 1.182 425 Y CB -1.010 37.485 38.460 0.058 0.000 0.983 425 Y HN 0.042 nan 8.280 nan 0.000 0.524 426 N N -0.623 118.313 118.700 0.392 0.000 2.412 426 N HA 0.114 4.852 4.740 -0.003 0.000 0.184 426 N C 1.732 177.548 175.510 0.510 0.000 1.101 426 N CA 0.577 53.875 53.050 0.413 0.000 0.881 426 N CB -0.028 38.608 38.487 0.248 0.000 0.969 426 N HN 0.241 nan 8.380 nan 0.000 0.459 427 A N 0.411 123.523 122.820 0.487 0.000 1.828 427 A HA -0.010 4.308 4.320 -0.003 0.000 0.215 427 A C 2.302 179.967 177.584 0.135 0.000 1.203 427 A CA 1.840 54.068 52.037 0.317 0.000 0.614 427 A CB -1.351 17.816 19.000 0.278 0.000 0.844 427 A HN 0.321 nan 8.150 nan 0.000 0.445 428 G N -1.681 107.223 108.800 0.172 0.000 2.422 428 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.218 428 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.218 428 G C 1.529 176.450 174.900 0.034 0.000 1.146 428 G CA 0.994 46.125 45.100 0.051 0.000 0.769 428 G HN 0.513 nan 8.290 nan 0.000 0.547 429 F N 1.870 121.817 119.950 -0.005 0.000 2.091 429 F HA -0.196 4.329 4.527 -0.004 0.000 0.299 429 F C 2.871 178.650 175.800 -0.036 0.000 1.103 429 F CA 1.922 59.914 58.000 -0.013 0.000 1.228 429 F CB -0.140 38.867 39.000 0.013 0.000 0.984 429 F HN 0.140 nan 8.300 nan 0.000 0.477 430 T N -0.171 114.350 114.554 -0.055 0.000 2.720 430 T HA -0.169 4.179 4.350 -0.003 0.000 0.268 430 T C 2.004 176.580 174.700 -0.207 0.000 1.037 430 T CA 1.397 63.408 62.100 -0.147 0.000 1.144 430 T CB -1.124 67.785 68.868 0.068 0.000 0.864 430 T HN 0.512 nan 8.240 nan 0.000 0.444 431 G N 0.867 109.426 108.800 -0.402 0.000 2.408 431 G HA2 0.007 3.965 3.960 -0.003 0.000 0.217 431 G HA3 0.007 3.965 3.960 -0.003 0.000 0.217 431 G C 1.801 176.590 174.900 -0.185 0.000 1.150 431 G CA 0.824 45.545 45.100 -0.631 0.000 0.776 431 G HN 0.584 nan 8.290 nan 0.000 0.542 432 A N 0.464 123.233 122.820 -0.085 0.000 1.930 432 A HA 0.178 4.496 4.320 -0.003 0.000 0.217 432 A C 2.397 179.937 177.584 -0.073 0.000 1.175 432 A CA 0.967 53.043 52.037 0.066 0.000 0.627 432 A CB -0.321 18.737 19.000 0.098 0.000 0.815 432 A HN 0.347 nan 8.150 nan 0.000 0.443 433 L N -0.800 120.301 121.223 -0.204 0.000 2.093 433 L HA -0.186 4.152 4.340 -0.003 0.000 0.208 433 L C 3.096 179.891 176.870 -0.126 0.000 1.085 433 L CA 0.982 55.691 54.840 -0.220 0.000 0.755 433 L CB -0.531 41.282 42.059 -0.410 0.000 0.904 433 L HN 0.444 nan 8.230 nan 0.000 0.435 434 A N 0.119 122.846 122.820 -0.156 0.000 1.908 434 A HA -0.228 4.090 4.320 -0.003 0.000 0.218 434 A C 2.327 179.885 177.584 -0.043 0.000 1.181 434 A CA 1.699 53.621 52.037 -0.192 0.000 0.627 434 A CB -0.324 18.464 19.000 -0.353 0.000 0.818 434 A HN 0.320 nan 8.150 nan 0.000 0.445 435 K N -1.237 119.155 120.400 -0.013 0.000 2.097 435 K HA -0.043 4.275 4.320 -0.003 0.000 0.205 435 K C 2.008 178.576 176.600 -0.054 0.000 1.050 435 K CA 1.317 57.609 56.287 0.009 0.000 0.938 435 K CB -0.215 32.315 32.500 0.050 0.000 0.718 435 K HN 0.340 nan 8.250 nan 0.000 0.442 436 M N -0.302 119.199 119.600 -0.165 0.000 2.175 436 M HA -0.138 4.340 4.480 -0.003 0.000 0.264 436 M C 2.108 178.248 176.300 -0.267 0.000 1.063 436 M CA 1.407 56.450 55.300 -0.428 0.000 1.119 436 M CB -0.814 31.234 32.600 -0.921 0.000 1.377 436 M HN 0.138 nan 8.290 nan 0.000 0.415 437 Y N 2.227 122.448 120.300 -0.133 0.000 2.145 437 Y HA -0.297 4.251 4.550 -0.004 0.000 0.286 437 Y C 2.322 178.233 175.900 0.018 0.000 1.145 437 Y CA 2.494 60.608 58.100 0.024 0.000 1.148 437 Y CB -0.412 38.039 38.460 -0.015 0.000 0.981 437 Y HN 0.329 nan 8.280 nan 0.000 0.507 438 K N -1.262 119.048 120.400 -0.151 0.000 2.209 438 K HA -0.230 4.088 4.320 -0.003 0.000 0.204 438 K C 2.136 178.641 176.600 -0.157 0.000 1.048 438 K CA 1.980 58.139 56.287 -0.213 0.000 0.940 438 K CB -0.675 31.803 32.500 -0.037 0.000 0.729 438 K HN 0.479 nan 8.250 nan 0.000 0.451 439 H N -0.112 118.855 119.070 -0.172 0.000 2.370 439 H HA 0.216 4.770 4.556 -0.003 0.000 0.304 439 H C 0.726 175.996 175.328 -0.098 0.000 1.055 439 H CA 1.505 57.482 56.048 -0.119 0.000 1.373 439 H CB 0.515 30.218 29.762 -0.099 0.000 1.423 439 H HN 0.293 nan 8.280 nan 0.000 0.533 440 S N -0.412 115.376 115.700 0.147 0.000 2.559 440 S HA 0.330 4.798 4.470 -0.003 0.000 0.226 440 S C 0.797 175.495 174.600 0.163 0.000 1.000 440 S CA 0.307 58.633 58.200 0.210 0.000 0.948 440 S CB 1.382 64.808 63.200 0.377 0.000 0.870 440 S HN 0.898 nan 8.310 nan 0.000 0.497 441 G N 1.265 110.069 108.800 0.007 0.000 2.562 441 G HA2 0.246 4.204 3.960 -0.003 0.000 0.250 441 G HA3 0.246 4.204 3.960 -0.003 0.000 0.250 441 G C 0.192 175.262 174.900 0.284 0.000 1.269 441 G CA -0.353 44.727 45.100 -0.034 0.000 0.919 441 G HN 1.571 nan 8.290 nan 0.000 0.574 442 G N -1.174 107.767 108.800 0.235 0.000 3.373 442 G HA2 0.411 4.369 3.960 -0.003 0.000 0.685 442 G HA3 0.411 4.369 3.960 -0.003 0.000 0.685 442 G C -0.700 174.355 174.900 0.258 0.000 1.166 442 G CA 0.543 45.769 45.100 0.211 0.000 1.063 442 G HN 1.145 nan 8.290 nan 0.000 0.481 443 D N 3.381 123.878 120.400 0.161 0.000 2.389 443 D HA 0.407 5.045 4.640 -0.003 0.000 0.247 443 D C -1.730 174.599 176.300 0.048 0.000 1.128 443 D CA -0.489 53.588 54.000 0.128 0.000 0.884 443 D CB 1.207 42.059 40.800 0.086 0.000 1.194 443 D HN 0.225 nan 8.370 nan 0.000 0.441 444 P HA 0.154 nan 4.420 nan 0.000 0.272 444 P C 0.058 177.328 177.300 -0.049 0.000 1.230 444 P CA -0.354 62.707 63.100 -0.064 0.000 0.788 444 P CB 0.687 32.334 31.700 -0.088 0.000 0.949 445 I N 3.182 123.683 120.570 -0.115 0.000 2.533 445 I HA 0.090 4.258 4.170 -0.003 0.000 0.284 445 I C -1.903 174.234 176.117 0.034 0.000 1.109 445 I CA -1.738 59.522 61.300 -0.066 0.000 1.412 445 I CB 0.121 38.010 38.000 -0.185 0.000 1.396 445 I HN 0.177 nan 8.210 nan 0.000 0.543 446 P HA 0.033 nan 4.420 nan 0.000 0.268 446 P C -0.482 176.888 177.300 0.117 0.000 1.204 446 P CA -0.043 63.107 63.100 0.083 0.000 0.768 446 P CB 0.266 32.006 31.700 0.067 0.000 0.842 447 N N 0.272 119.044 118.700 0.120 0.000 2.714 447 N HA -0.242 4.496 4.740 -0.003 0.000 0.252 447 N C -0.445 175.138 175.510 0.120 0.000 1.014 447 N CA 0.591 53.710 53.050 0.115 0.000 0.735 447 N CB -1.541 36.997 38.487 0.085 0.000 0.924 447 N HN 0.384 nan 8.380 nan 0.000 0.540 448 F N 1.493 121.416 119.950 -0.045 0.000 2.543 448 F HA 0.182 4.707 4.527 -0.004 0.000 0.375 448 F C 0.924 176.672 175.800 -0.087 0.000 1.075 448 F CA 0.279 58.228 58.000 -0.086 0.000 1.225 448 F CB 0.475 39.391 39.000 -0.140 0.000 1.099 448 F HN -0.040 nan 8.300 nan 0.000 0.561 449 K N 3.747 123.724 120.400 -0.704 0.000 2.433 449 K HA 0.770 5.088 4.320 -0.003 0.000 0.252 449 K C -1.187 175.011 176.600 -0.670 0.000 1.015 449 K CA -1.115 54.863 56.287 -0.516 0.000 0.860 449 K CB 2.073 34.455 32.500 -0.197 0.000 1.359 449 K HN 0.459 nan 8.250 nan 0.000 0.452 450 A N 1.786 124.488 122.820 -0.197 0.000 3.105 450 A HA 0.340 4.658 4.320 -0.003 0.000 0.297 450 A C -0.773 176.990 177.584 0.298 0.000 0.977 450 A CA -0.358 51.769 52.037 0.150 0.000 1.020 450 A CB -0.480 18.882 19.000 0.603 0.000 1.098 450 A HN 0.430 nan 8.150 nan 0.000 0.497 451 I N 1.574 122.239 120.570 0.159 0.000 2.291 451 I HA 0.183 4.351 4.170 -0.003 0.000 0.292 451 I C 0.334 176.576 176.117 0.209 0.000 1.064 451 I CA 0.375 61.793 61.300 0.198 0.000 1.269 451 I CB 0.778 38.839 38.000 0.100 0.000 1.418 451 I HN 0.429 nan 8.210 nan 0.000 0.485 452 E N 5.436 125.825 120.200 0.316 0.000 2.283 452 E HA 0.249 4.597 4.350 -0.003 0.000 0.271 452 E C -0.112 176.494 176.600 0.010 0.000 1.031 452 E CA -1.004 55.540 56.400 0.240 0.000 0.868 452 E CB 1.244 31.221 29.700 0.462 0.000 1.094 452 E HN 0.350 nan 8.360 nan 0.000 0.401 453 K N 2.756 123.119 120.400 -0.061 0.000 2.350 453 K HA 0.076 4.394 4.320 -0.003 0.000 0.279 453 K C -0.273 176.009 176.600 -0.529 0.000 1.027 453 K CA -0.550 55.616 56.287 -0.203 0.000 0.969 453 K CB 0.471 32.902 32.500 -0.115 0.000 0.954 453 K HN 0.366 nan 8.250 nan 0.000 0.474 454 I N 5.186 125.327 120.570 -0.715 0.000 2.505 454 I HA -0.061 4.107 4.170 -0.003 0.000 0.287 454 I C 1.560 177.254 176.117 -0.704 0.000 1.104 454 I CA 0.400 60.968 61.300 -1.219 0.000 1.387 454 I CB 0.278 37.858 38.000 -0.701 0.000 1.404 454 I HN 0.825 nan 8.210 nan 0.000 0.528 455 T N 2.313 116.471 114.554 -0.659 0.000 3.060 455 T HA 0.101 4.449 4.350 -0.003 0.000 0.249 455 T C 0.509 175.224 174.700 0.024 0.000 1.079 455 T CA -0.294 61.730 62.100 -0.127 0.000 1.013 455 T CB -0.151 68.764 68.868 0.079 0.000 0.975 455 T HN 0.718 nan 8.240 nan 0.000 0.518 456 N N 0.163 118.879 118.700 0.027 0.000 2.331 456 N HA 0.142 4.880 4.740 -0.003 0.000 0.280 456 N C -2.143 173.370 175.510 0.005 0.000 1.155 456 N CA -0.670 52.422 53.050 0.069 0.000 0.822 456 N CB 1.536 40.106 38.487 0.139 0.000 1.619 456 N HN -0.092 nan 8.380 nan 0.000 0.476 457 D N 1.436 121.821 120.400 -0.025 0.000 2.434 457 D HA -0.001 4.637 4.640 -0.003 0.000 0.252 457 D C 0.928 177.152 176.300 -0.127 0.000 1.185 457 D CA 0.453 54.427 54.000 -0.043 0.000 0.886 457 D CB 1.411 42.192 40.800 -0.030 0.000 1.148 457 D HN 0.530 nan 8.370 nan 0.000 0.483 458 E N 0.644 120.816 120.200 -0.046 0.000 2.153 458 E HA -0.071 4.276 4.350 -0.003 0.000 0.194 458 E C 0.228 176.745 176.600 -0.138 0.000 0.988 458 E CA 0.755 57.128 56.400 -0.045 0.000 0.811 458 E CB 0.442 30.191 29.700 0.082 0.000 0.746 458 E HN 0.201 nan 8.360 nan 0.000 0.466 459 V N 2.152 121.974 119.914 -0.153 0.000 2.569 459 V HA 0.352 4.470 4.120 -0.003 0.000 0.301 459 V C -0.206 175.655 176.094 -0.388 0.000 1.044 459 V CA -0.736 61.461 62.300 -0.171 0.000 0.874 459 V CB 1.536 33.336 31.823 -0.040 0.000 1.002 459 V HN 0.117 nan 8.190 nan 0.000 0.424 460 I N 2.325 122.626 120.570 -0.450 0.000 3.108 460 I HA 0.786 4.954 4.170 -0.003 0.000 0.312 460 I C -1.138 174.804 176.117 -0.292 0.000 1.095 460 I CA -1.109 59.694 61.300 -0.830 0.000 1.000 460 I CB 2.579 40.071 38.000 -0.848 0.000 1.229 460 I HN 0.583 nan 8.210 nan 0.000 0.454 461 I N 1.748 122.212 120.570 -0.176 0.000 2.619 461 I HA 0.493 4.661 4.170 -0.003 0.000 0.292 461 I C -1.245 174.930 176.117 0.096 0.000 1.100 461 I CA -0.518 60.790 61.300 0.013 0.000 1.043 461 I CB 1.874 39.861 38.000 -0.022 0.000 1.239 461 I HN 0.689 nan 8.210 nan 0.000 0.420 462 K N 5.838 126.308 120.400 0.117 0.000 2.259 462 K HA 0.902 5.220 4.320 -0.003 0.000 0.249 462 K C -1.234 175.414 176.600 0.080 0.000 0.942 462 K CA -0.785 55.577 56.287 0.126 0.000 0.816 462 K CB 2.294 34.913 32.500 0.198 0.000 1.155 462 K HN 0.652 nan 8.250 nan 0.000 0.428 463 A N 0.712 123.574 122.820 0.071 0.000 2.602 463 A HA 0.887 5.205 4.320 -0.003 0.000 0.290 463 A C -1.178 176.429 177.584 0.038 0.000 1.114 463 A CA -0.540 51.532 52.037 0.057 0.000 0.683 463 A CB 2.115 21.163 19.000 0.080 0.000 1.281 463 A HN 0.747 nan 8.150 nan 0.000 0.416 464 G N -0.938 107.875 108.800 0.021 0.000 2.646 464 G HA2 0.616 4.574 3.960 -0.003 0.000 0.291 464 G HA3 0.616 4.574 3.960 -0.003 0.000 0.291 464 G C -1.848 173.042 174.900 -0.016 0.000 1.445 464 G CA -0.643 44.455 45.100 -0.002 0.000 0.814 464 G HN 1.460 nan 8.290 nan 0.000 0.495 465 L N 1.310 122.519 121.223 -0.024 0.000 2.385 465 L HA 0.406 4.744 4.340 -0.003 0.000 0.281 465 L C 1.032 177.907 176.870 0.008 0.000 1.106 465 L CA -0.290 54.550 54.840 -0.001 0.000 0.856 465 L CB 0.501 42.562 42.059 0.003 0.000 1.186 465 L HN 0.617 nan 8.230 nan 0.000 0.453 466 N N 1.973 120.674 118.700 0.002 0.000 2.197 466 N HA 0.034 4.772 4.740 -0.003 0.000 0.184 466 N C -0.220 175.316 175.510 0.045 0.000 1.030 466 N CA 0.870 53.926 53.050 0.011 0.000 0.851 466 N CB 0.411 38.892 38.487 -0.010 0.000 1.003 466 N HN 0.597 nan 8.380 nan 0.000 0.430 467 S N -1.705 114.049 115.700 0.091 0.000 2.540 467 S HA 0.589 5.057 4.470 -0.003 0.000 0.275 467 S C -1.216 173.527 174.600 0.238 0.000 1.123 467 S CA -0.661 57.648 58.200 0.182 0.000 0.907 467 S CB 1.387 64.721 63.200 0.222 0.000 1.081 467 S HN 0.164 nan 8.310 nan 0.000 0.476 468 T N 1.761 116.342 114.554 0.044 0.000 2.883 468 T HA 0.891 5.239 4.350 -0.003 0.000 0.296 468 T C -0.341 173.875 174.700 -0.805 0.000 1.117 468 T CA 0.205 62.088 62.100 -0.362 0.000 1.006 468 T CB 1.455 70.267 68.868 -0.093 0.000 1.191 468 T HN 1.207 nan 8.240 nan 0.000 0.508 469 G N 1.405 109.584 108.800 -1.035 0.000 2.506 469 G HA2 0.531 4.489 3.960 -0.003 0.000 0.292 469 G HA3 0.531 4.489 3.960 -0.003 0.000 0.292 469 G C -2.398 172.270 174.900 -0.387 0.000 1.425 469 G CA -0.732 43.948 45.100 -0.700 0.000 0.788 469 G HN 0.459 nan 8.290 nan 0.000 0.490 470 P HA -0.033 nan 4.420 nan 0.000 0.225 470 P C 0.546 177.808 177.300 -0.063 0.000 1.148 470 P CA 1.144 64.198 63.100 -0.076 0.000 0.779 470 P CB 0.206 31.872 31.700 -0.058 0.000 0.780 471 N N -1.421 117.185 118.700 -0.157 0.000 2.241 471 N HA 0.031 4.769 4.740 -0.003 0.000 0.238 471 N C -0.266 174.923 175.510 -0.534 0.000 1.244 471 N CA -0.703 52.204 53.050 -0.238 0.000 0.880 471 N CB -0.168 38.218 38.487 -0.169 0.000 1.179 471 N HN 0.234 nan 8.380 nan 0.000 0.513 472 Y N -2.159 117.708 120.300 -0.721 0.000 2.677 472 Y HA 0.677 5.225 4.550 -0.003 0.000 0.334 472 Y C -1.731 173.973 175.900 -0.327 0.000 1.196 472 Y CA -0.931 56.661 58.100 -0.847 0.000 1.059 472 Y CB 0.697 38.877 38.460 -0.467 0.000 1.315 472 Y HN -0.138 nan 8.280 nan 0.000 0.455 473 T N 2.406 117.012 114.554 0.087 0.000 2.881 473 T HA 0.410 4.758 4.350 -0.003 0.000 0.290 473 T C -1.662 173.161 174.700 0.205 0.000 1.000 473 T CA -0.676 61.584 62.100 0.266 0.000 0.978 473 T CB 1.646 70.787 68.868 0.454 0.000 0.997 473 T HN 0.711 nan 8.240 nan 0.000 0.443 474 E N 3.519 123.820 120.200 0.168 0.000 2.191 474 E HA 0.471 4.819 4.350 -0.003 0.000 0.263 474 E C -0.889 175.607 176.600 -0.173 0.000 0.881 474 E CA -0.745 55.632 56.400 -0.038 0.000 0.757 474 E CB 0.743 30.467 29.700 0.040 0.000 1.147 474 E HN 0.367 nan 8.360 nan 0.000 0.414 475 I N 3.947 124.205 120.570 -0.520 0.000 2.392 475 I HA 0.286 4.454 4.170 -0.003 0.000 0.295 475 I C 0.023 175.921 176.117 -0.365 0.000 0.985 475 I CA -0.626 60.343 61.300 -0.552 0.000 1.221 475 I CB 1.385 38.724 38.000 -1.103 0.000 1.366 475 I HN 0.533 nan 8.210 nan 0.000 0.467 476 K N 5.209 125.533 120.400 -0.127 0.000 2.293 476 K HA 0.718 5.036 4.320 -0.003 0.000 0.267 476 K C -1.063 175.570 176.600 0.056 0.000 1.010 476 K CA -0.351 55.940 56.287 0.007 0.000 0.875 476 K CB 1.280 33.797 32.500 0.028 0.000 1.106 476 K HN 0.810 nan 8.250 nan 0.000 0.450 477 A N 3.385 126.286 122.820 0.135 0.000 2.386 477 A HA 0.656 4.974 4.320 -0.003 0.000 0.311 477 A C -1.317 176.288 177.584 0.036 0.000 1.068 477 A CA -0.723 51.357 52.037 0.072 0.000 0.743 477 A CB 1.748 20.772 19.000 0.041 0.000 1.258 477 A HN 0.428 nan 8.150 nan 0.000 0.429 478 V N 2.356 122.251 119.914 -0.031 0.000 2.525 478 V HA 0.386 4.504 4.120 -0.003 0.000 0.299 478 V C -0.336 175.633 176.094 -0.208 0.000 1.034 478 V CA -0.622 61.604 62.300 -0.123 0.000 0.863 478 V CB 1.415 33.163 31.823 -0.125 0.000 0.999 478 V HN 0.681 nan 8.190 nan 0.000 0.423 479 V N 5.256 125.029 119.914 -0.235 0.000 2.509 479 V HA 0.465 4.583 4.120 -0.003 0.000 0.284 479 V C -0.876 175.034 176.094 -0.307 0.000 1.047 479 V CA -0.367 61.840 62.300 -0.156 0.000 0.952 479 V CB 1.310 33.129 31.823 -0.007 0.000 0.988 479 V HN 0.756 nan 8.190 nan 0.000 0.469 480 Y N 2.799 123.047 120.300 -0.088 0.000 2.376 480 Y HA 0.397 4.945 4.550 -0.003 0.000 0.340 480 Y C 0.357 176.152 175.900 -0.174 0.000 0.965 480 Y CA -0.782 57.254 58.100 -0.107 0.000 1.078 480 Y CB 1.558 39.943 38.460 -0.125 0.000 1.193 480 Y HN 0.564 nan 8.280 nan 0.000 0.452 481 N N 3.436 122.134 118.700 -0.004 0.000 2.462 481 N HA 0.124 4.862 4.740 -0.003 0.000 0.242 481 N C -0.817 174.549 175.510 -0.239 0.000 1.010 481 N CA -0.114 52.894 53.050 -0.070 0.000 0.939 481 N CB 0.766 39.257 38.487 0.006 0.000 1.127 481 N HN 0.822 nan 8.380 nan 0.000 0.509 482 Q N 1.535 121.074 119.800 -0.434 0.000 2.182 482 Q HA 0.112 4.450 4.340 -0.003 0.000 0.305 482 Q C -0.051 175.715 176.000 -0.390 0.000 0.880 482 Q CA -0.450 54.813 55.803 -0.900 0.000 1.131 482 Q CB 0.392 28.282 28.738 -1.412 0.000 1.237 482 Q HN 0.641 nan 8.270 nan 0.000 0.447 483 T N -2.756 111.722 114.554 -0.127 0.000 2.926 483 T HA 0.372 4.720 4.350 -0.003 0.000 0.307 483 T C 1.055 175.770 174.700 0.026 0.000 1.059 483 T CA 0.347 62.465 62.100 0.031 0.000 1.122 483 T CB 1.501 70.415 68.868 0.078 0.000 0.972 483 T HN 0.341 nan 8.240 nan 0.000 0.545 484 G N 0.499 109.338 108.800 0.064 0.000 3.584 484 G HA2 0.177 4.135 3.960 -0.003 0.000 0.201 484 G HA3 0.177 4.135 3.960 -0.003 0.000 0.201 484 G C -0.007 174.696 174.900 -0.328 0.000 1.176 484 G CA -0.553 44.378 45.100 -0.282 0.000 0.902 484 G HN 0.743 nan 8.290 nan 0.000 0.678 485 W N 2.581 124.010 121.300 0.214 0.000 1.950 485 W HA 0.351 5.009 4.660 -0.004 0.000 0.289 485 W C -2.688 173.914 176.519 0.138 0.000 0.883 485 W CA -1.265 56.205 57.345 0.208 0.000 2.031 485 W CB 1.388 30.967 29.460 0.198 0.000 2.266 485 W HN 0.066 nan 8.180 nan 0.000 0.400 486 P HA 0.510 nan 4.420 nan 0.000 0.286 486 P C -0.122 177.247 177.300 0.116 0.000 1.292 486 P CA -0.426 62.758 63.100 0.140 0.000 0.842 486 P CB 1.631 33.387 31.700 0.093 0.000 1.207 487 A N 1.452 124.318 122.820 0.077 0.000 2.531 487 A HA 0.386 4.704 4.320 -0.003 0.000 0.236 487 A C 0.647 178.293 177.584 0.103 0.000 1.062 487 A CA 0.312 52.403 52.037 0.090 0.000 0.760 487 A CB -0.453 18.604 19.000 0.095 0.000 0.995 487 A HN 0.719 nan 8.150 nan 0.000 0.501 488 R N 0.337 120.907 120.500 0.118 0.000 2.690 488 R HA 0.550 4.887 4.340 -0.003 0.000 0.269 488 R C -1.852 174.527 176.300 0.132 0.000 1.037 488 R CA -0.994 55.171 56.100 0.109 0.000 0.877 488 R CB 0.723 31.080 30.300 0.094 0.000 1.255 488 R HN 0.322 nan 8.270 nan 0.000 0.467 489 V N 1.554 121.538 119.914 0.115 0.000 2.614 489 V HA 0.251 4.369 4.120 -0.003 0.000 0.291 489 V C 0.418 176.577 176.094 0.107 0.000 1.049 489 V CA 0.142 62.524 62.300 0.136 0.000 1.038 489 V CB 1.298 33.172 31.823 0.085 0.000 0.980 489 V HN 0.891 nan 8.190 nan 0.000 0.481 490 T N -0.195 114.426 114.554 0.113 0.000 3.149 490 T HA 0.301 4.649 4.350 -0.003 0.000 0.373 490 T C 0.088 174.838 174.700 0.085 0.000 1.364 490 T CA -0.670 61.484 62.100 0.090 0.000 1.110 490 T CB 0.378 69.295 68.868 0.082 0.000 1.127 490 T HN 0.773 nan 8.240 nan 0.000 0.576 491 D N 1.636 122.080 120.400 0.074 0.000 2.368 491 D HA 0.081 4.719 4.640 -0.003 0.000 0.218 491 D C 0.576 176.910 176.300 0.056 0.000 1.112 491 D CA -0.425 53.612 54.000 0.062 0.000 0.834 491 D CB 0.247 41.077 40.800 0.050 0.000 0.953 491 D HN 0.567 nan 8.370 nan 0.000 0.505 492 K N 0.598 121.039 120.400 0.067 0.000 2.972 492 K HA 0.230 4.548 4.320 -0.003 0.000 0.209 492 K C -0.304 176.352 176.600 0.094 0.000 1.128 492 K CA -0.565 55.763 56.287 0.069 0.000 1.024 492 K CB 1.200 33.740 32.500 0.067 0.000 0.754 492 K HN 0.017 nan 8.250 nan 0.000 0.454 493 I N 1.995 122.626 120.570 0.101 0.000 2.472 493 I HA 0.207 4.375 4.170 -0.003 0.000 0.290 493 I C 0.763 176.967 176.117 0.145 0.000 1.016 493 I CA -0.032 61.353 61.300 0.142 0.000 1.348 493 I CB 1.125 39.209 38.000 0.140 0.000 1.417 493 I HN 0.175 nan 8.210 nan 0.000 0.521 494 S N 5.254 121.083 115.700 0.215 0.000 2.596 494 S HA 0.845 5.313 4.470 -0.003 0.000 0.270 494 S C -0.931 173.894 174.600 0.375 0.000 1.155 494 S CA -0.797 57.495 58.200 0.152 0.000 0.827 494 S CB 2.438 65.671 63.200 0.057 0.000 1.130 494 S HN 0.466 nan 8.310 nan 0.000 0.467 495 F N -1.238 118.829 119.950 0.195 0.000 2.643 495 F HA 0.884 5.409 4.527 -0.003 0.000 0.314 495 F C -1.245 174.663 175.800 0.180 0.000 1.096 495 F CA -1.092 57.080 58.000 0.287 0.000 0.953 495 F CB 1.422 40.560 39.000 0.231 0.000 1.345 495 F HN 0.647 nan 8.300 nan 0.000 0.468 496 K N 1.329 122.022 120.400 0.488 0.000 2.378 496 K HA 0.381 4.699 4.320 -0.003 0.000 0.252 496 K C -2.255 174.398 176.600 0.088 0.000 0.931 496 K CA -0.863 55.485 56.287 0.102 0.000 0.794 496 K CB 2.684 35.033 32.500 -0.251 0.000 1.181 496 K HN 0.785 nan 8.250 nan 0.000 0.425 497 Y N 3.199 123.453 120.300 -0.077 0.000 2.356 497 Y HA 0.372 4.920 4.550 -0.004 0.000 0.334 497 Y C -1.345 174.529 175.900 -0.045 0.000 0.958 497 Y CA -0.927 57.253 58.100 0.134 0.000 1.196 497 Y CB 0.492 39.229 38.460 0.462 0.000 1.137 497 Y HN 0.428 nan 8.280 nan 0.000 0.485 498 F N 6.512 126.404 119.950 -0.097 0.000 2.394 498 F HA 0.575 5.100 4.527 -0.004 0.000 0.340 498 F C -0.119 175.654 175.800 -0.046 0.000 1.105 498 F CA -0.391 57.586 58.000 -0.038 0.000 1.124 498 F CB 1.138 40.052 39.000 -0.143 0.000 1.145 498 F HN 0.321 nan 8.300 nan 0.000 0.505 499 M N 2.256 122.031 119.600 0.291 0.000 2.572 499 M HA 0.278 4.756 4.480 -0.003 0.000 0.299 499 M C -1.369 175.074 176.300 0.237 0.000 1.205 499 M CA -0.897 54.537 55.300 0.224 0.000 0.876 499 M CB 2.173 34.938 32.600 0.276 0.000 1.728 499 M HN 0.369 nan 8.290 nan 0.000 0.458 500 D N 2.561 123.039 120.400 0.130 0.000 2.373 500 D HA 0.309 4.947 4.640 -0.003 0.000 0.227 500 D C -0.501 175.846 176.300 0.078 0.000 1.091 500 D CA -0.142 53.937 54.000 0.132 0.000 0.840 500 D CB 0.877 41.722 40.800 0.074 0.000 1.060 500 D HN 0.624 nan 8.370 nan 0.000 0.502 501 L N 3.387 124.714 121.223 0.173 0.000 2.848 501 L HA 0.041 4.379 4.340 -0.003 0.000 0.240 501 L C 2.106 179.015 176.870 0.065 0.000 1.232 501 L CA -0.212 54.673 54.840 0.075 0.000 1.031 501 L CB -0.128 41.923 42.059 -0.014 0.000 1.338 501 L HN 0.330 nan 8.230 nan 0.000 0.509 502 S N -0.061 115.681 115.700 0.070 0.000 2.387 502 S HA -0.239 4.229 4.470 -0.003 0.000 0.230 502 S C 1.764 176.368 174.600 0.006 0.000 1.035 502 S CA 1.470 59.699 58.200 0.049 0.000 1.014 502 S CB -0.225 63.000 63.200 0.041 0.000 0.836 502 S HN 0.679 nan 8.310 nan 0.000 0.466 503 E N 1.619 121.816 120.200 -0.005 0.000 2.204 503 E HA -0.106 4.242 4.350 -0.003 0.000 0.194 503 E C 1.993 178.540 176.600 -0.088 0.000 0.989 503 E CA 0.817 57.206 56.400 -0.019 0.000 0.824 503 E CB -0.437 29.287 29.700 0.039 0.000 0.756 503 E HN 0.542 nan 8.360 nan 0.000 0.477 504 I N 1.518 122.073 120.570 -0.025 0.000 2.286 504 I HA -0.149 4.019 4.170 -0.003 0.000 0.245 504 I C 2.680 178.725 176.117 -0.119 0.000 1.104 504 I CA 0.528 61.792 61.300 -0.058 0.000 1.397 504 I CB -1.092 36.939 38.000 0.052 0.000 1.072 504 I HN -0.018 nan 8.210 nan 0.000 0.417 505 V N 1.758 121.636 119.914 -0.059 0.000 2.332 505 V HA -0.244 3.874 4.120 -0.003 0.000 0.248 505 V C 2.850 178.901 176.094 -0.071 0.000 1.055 505 V CA 1.843 64.120 62.300 -0.038 0.000 1.038 505 V CB -1.157 30.678 31.823 0.019 0.000 0.651 505 V HN 0.459 nan 8.190 nan 0.000 0.450 506 A N -0.228 122.538 122.820 -0.089 0.000 2.070 506 A HA 0.008 4.326 4.320 -0.003 0.000 0.220 506 A C 2.197 179.683 177.584 -0.163 0.000 1.159 506 A CA 1.684 53.662 52.037 -0.098 0.000 0.656 506 A CB -0.478 18.475 19.000 -0.078 0.000 0.800 506 A HN 0.597 nan 8.150 nan 0.000 0.453 507 A N -1.737 120.907 122.820 -0.295 0.000 2.251 507 A HA 0.424 4.742 4.320 -0.003 0.000 0.209 507 A C 1.707 179.168 177.584 -0.206 0.000 1.187 507 A CA 1.077 52.874 52.037 -0.400 0.000 0.823 507 A CB -0.868 17.516 19.000 -1.027 0.000 0.846 507 A HN 1.830 nan 8.150 nan 0.000 0.486 508 G N -0.752 107.969 108.800 -0.131 0.000 2.147 508 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.244 508 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.244 508 G C -0.102 174.769 174.900 -0.048 0.000 1.005 508 G CA 0.360 45.420 45.100 -0.066 0.000 0.713 508 G HN 0.313 nan 8.290 nan 0.000 0.515 509 I N 0.449 120.980 120.570 -0.065 0.000 2.493 509 I HA 0.362 4.530 4.170 -0.003 0.000 0.298 509 I C -0.088 176.018 176.117 -0.018 0.000 0.998 509 I CA -1.496 59.792 61.300 -0.019 0.000 1.137 509 I CB 1.635 39.647 38.000 0.019 0.000 1.310 509 I HN 0.056 nan 8.210 nan 0.000 0.445 510 D N 7.714 128.111 120.400 -0.005 0.000 2.343 510 D HA 0.165 4.803 4.640 -0.003 0.000 0.255 510 D C -1.760 174.512 176.300 -0.047 0.000 1.187 510 D CA -1.780 52.212 54.000 -0.013 0.000 0.875 510 D CB 1.760 42.563 40.800 0.004 0.000 1.136 510 D HN 0.170 nan 8.370 nan 0.000 0.469 511 P HA -0.083 nan 4.420 nan 0.000 0.219 511 P C 1.344 178.525 177.300 -0.199 0.000 1.146 511 P CA 0.866 63.795 63.100 -0.284 0.000 0.808 511 P CB 0.199 31.397 31.700 -0.836 0.000 0.779 512 L N -1.014 120.149 121.223 -0.099 0.000 2.465 512 L HA -0.041 4.297 4.340 -0.003 0.000 0.224 512 L C 2.025 178.890 176.870 -0.007 0.000 1.145 512 L CA 1.321 56.154 54.840 -0.012 0.000 0.834 512 L CB -0.865 41.222 42.059 0.047 0.000 0.944 512 L HN 0.125 nan 8.230 nan 0.000 0.451 513 S N -0.942 114.752 115.700 -0.010 0.000 2.548 513 S HA 0.152 4.620 4.470 -0.003 0.000 0.215 513 S C 0.829 175.429 174.600 0.000 0.000 0.976 513 S CA -0.431 57.768 58.200 -0.001 0.000 0.908 513 S CB -0.244 62.959 63.200 0.006 0.000 0.781 513 S HN 0.209 nan 8.310 nan 0.000 0.519 514 L N 2.461 123.687 121.223 0.005 0.000 2.506 514 L HA 0.179 4.517 4.340 -0.003 0.000 0.281 514 L C -0.108 176.752 176.870 -0.017 0.000 1.228 514 L CA -0.446 54.398 54.840 0.006 0.000 0.850 514 L CB 0.402 42.487 42.059 0.043 0.000 1.110 514 L HN 0.082 nan 8.230 nan 0.000 0.496 515 V N 1.503 121.389 119.914 -0.045 0.000 2.432 515 V HA 0.256 4.373 4.120 -0.003 0.000 0.275 515 V C 0.521 176.583 176.094 -0.054 0.000 1.043 515 V CA -0.500 61.768 62.300 -0.052 0.000 0.925 515 V CB 1.120 32.901 31.823 -0.070 0.000 0.985 515 V HN 0.906 nan 8.190 nan 0.000 0.466 516 T N 1.742 116.278 114.554 -0.030 0.000 2.888 516 T HA 0.861 5.209 4.350 -0.003 0.000 0.284 516 T C -0.235 174.455 174.700 -0.017 0.000 1.017 516 T CA -0.342 61.755 62.100 -0.006 0.000 1.022 516 T CB 1.884 70.761 68.868 0.016 0.000 1.013 516 T HN 0.936 nan 8.240 nan 0.000 0.465 517 S N 0.534 116.236 115.700 0.003 0.000 2.643 517 S HA 0.739 5.207 4.470 -0.003 0.000 0.270 517 S C -1.026 173.595 174.600 0.036 0.000 1.166 517 S CA -0.956 57.240 58.200 -0.007 0.000 0.815 517 S CB 1.517 64.688 63.200 -0.049 0.000 1.139 517 S HN 1.132 nan 8.310 nan 0.000 0.472 518 S N -0.075 115.640 115.700 0.025 0.000 2.776 518 S HA 0.582 5.050 4.470 -0.003 0.000 0.284 518 S C 0.640 175.265 174.600 0.041 0.000 1.160 518 S CA 0.105 58.340 58.200 0.059 0.000 1.051 518 S CB 0.187 63.423 63.200 0.060 0.000 1.037 518 S HN 1.166 nan 8.310 nan 0.000 0.485 519 N N 2.874 121.607 118.700 0.056 0.000 2.457 519 N HA 0.203 4.940 4.740 -0.003 0.000 0.180 519 N C 0.043 175.654 175.510 0.168 0.000 1.050 519 N CA 1.147 54.239 53.050 0.070 0.000 0.906 519 N CB 0.036 38.548 38.487 0.041 0.000 0.968 519 N HN 0.762 nan 8.380 nan 0.000 0.445 520 Y N -0.682 119.631 120.300 0.021 0.000 2.604 520 Y HA 0.456 5.004 4.550 -0.003 0.000 0.331 520 Y C -1.491 174.438 175.900 0.049 0.000 1.158 520 Y CA -0.835 57.281 58.100 0.027 0.000 1.056 520 Y CB 1.639 40.112 38.460 0.022 0.000 1.330 520 Y HN 0.239 nan 8.280 nan 0.000 0.457 521 S N 3.019 118.071 115.700 -1.080 0.000 2.570 521 S HA 0.409 4.877 4.470 -0.003 0.000 0.286 521 S C -1.927 172.218 174.600 -0.758 0.000 1.143 521 S CA -1.150 56.622 58.200 -0.713 0.000 0.921 521 S CB 1.481 64.529 63.200 -0.253 0.000 1.108 521 S HN 0.682 nan 8.310 nan 0.000 0.456 522 E N 1.069 120.997 120.200 -0.454 0.000 2.331 522 E HA 0.571 4.918 4.350 -0.003 0.000 0.272 522 E C 0.421 176.945 176.600 -0.127 0.000 1.036 522 E CA 0.156 56.431 56.400 -0.207 0.000 0.864 522 E CB 1.069 30.744 29.700 -0.043 0.000 1.035 522 E HN 1.429 nan 8.360 nan 0.000 0.408 523 G N 2.151 110.901 108.800 -0.083 0.000 2.907 523 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.686 523 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.686 523 G C 0.067 174.931 174.900 -0.060 0.000 1.115 523 G CA -0.527 44.543 45.100 -0.050 0.000 0.760 523 G HN 0.556 nan 8.290 nan 0.000 0.620 524 K N 0.699 121.077 120.400 -0.036 0.000 2.228 524 K HA 0.036 4.354 4.320 -0.003 0.000 0.202 524 K C 1.871 178.450 176.600 -0.036 0.000 1.051 524 K CA 1.097 57.363 56.287 -0.035 0.000 0.960 524 K CB 0.048 32.536 32.500 -0.020 0.000 0.743 524 K HN 0.456 nan 8.250 nan 0.000 0.458 525 N N 0.798 119.480 118.700 -0.030 0.000 2.398 525 N HA -0.023 4.715 4.740 -0.003 0.000 0.188 525 N C -0.300 175.184 175.510 -0.043 0.000 1.122 525 N CA 0.426 53.458 53.050 -0.030 0.000 0.866 525 N CB 0.350 38.827 38.487 -0.017 0.000 0.970 525 N HN 0.042 nan 8.380 nan 0.000 0.462 526 T N 1.843 116.366 114.554 -0.052 0.000 2.792 526 T HA 0.011 4.359 4.350 -0.003 0.000 0.286 526 T C 0.491 175.141 174.700 -0.083 0.000 0.970 526 T CA 0.545 62.605 62.100 -0.067 0.000 1.187 526 T CB 0.445 69.272 68.868 -0.068 0.000 0.915 526 T HN 0.094 nan 8.240 nan 0.000 0.529 527 K N 3.397 123.732 120.400 -0.108 0.000 2.502 527 K HA 0.493 4.811 4.320 -0.003 0.000 0.254 527 K C -1.274 175.223 176.600 -0.172 0.000 0.947 527 K CA -0.660 55.557 56.287 -0.116 0.000 0.834 527 K CB 1.130 33.572 32.500 -0.096 0.000 1.112 527 K HN 0.327 nan 8.250 nan 0.000 0.427 528 V N 4.589 124.408 119.914 -0.159 0.000 2.364 528 V HA 0.274 4.392 4.120 -0.003 0.000 0.272 528 V C 0.254 176.250 176.094 -0.163 0.000 1.036 528 V CA -0.590 61.585 62.300 -0.209 0.000 0.880 528 V CB 0.837 32.569 31.823 -0.152 0.000 0.991 528 V HN 0.986 nan 8.190 nan 0.000 0.460 529 S N 4.540 120.123 115.700 -0.197 0.000 2.634 529 S HA 0.583 5.051 4.470 -0.003 0.000 0.261 529 S C 0.612 175.135 174.600 -0.129 0.000 1.271 529 S CA 0.005 58.108 58.200 -0.161 0.000 0.985 529 S CB 1.204 64.281 63.200 -0.205 0.000 0.968 529 S HN 0.965 nan 8.310 nan 0.000 0.568 530 G N -0.557 108.179 108.800 -0.105 0.000 2.563 530 G HA2 0.466 4.424 3.960 -0.003 0.000 0.283 530 G HA3 0.466 4.424 3.960 -0.003 0.000 0.283 530 G C -0.530 174.319 174.900 -0.084 0.000 1.309 530 G CA -0.891 44.167 45.100 -0.070 0.000 1.022 530 G HN 0.809 nan 8.290 nan 0.000 0.501 531 V N 0.345 120.241 119.914 -0.030 0.000 2.585 531 V HA 0.222 4.340 4.120 -0.003 0.000 0.296 531 V C 0.367 176.464 176.094 0.006 0.000 1.035 531 V CA 0.387 62.690 62.300 0.005 0.000 1.084 531 V CB 0.417 32.270 31.823 0.050 0.000 0.953 531 V HN 0.369 nan 8.190 nan 0.000 0.483 532 L N 7.457 128.641 121.223 -0.065 0.000 2.354 532 L HA 0.566 4.904 4.340 -0.003 0.000 0.269 532 L C -2.362 174.644 176.870 0.226 0.000 1.005 532 L CA -2.009 52.798 54.840 -0.054 0.000 0.819 532 L CB 2.765 44.548 42.059 -0.460 0.000 1.311 532 L HN 0.409 nan 8.230 nan 0.000 0.423 533 P HA -0.005 nan 4.420 nan 0.000 0.275 533 P C -0.837 176.621 177.300 0.263 0.000 1.228 533 P CA -0.021 63.086 63.100 0.011 0.000 0.786 533 P CB 1.587 33.265 31.700 -0.036 0.000 0.927 534 W N 2.364 123.648 121.300 -0.028 0.000 4.271 534 W HA 0.183 4.842 4.660 -0.003 0.000 0.208 534 W C -0.485 175.997 176.519 -0.061 0.000 0.940 534 W CA 0.600 57.986 57.345 0.068 0.000 2.040 534 W CB 0.482 30.063 29.460 0.201 0.000 0.875 534 W HN 0.237 nan 8.180 nan 0.000 0.877 535 D N 0.379 120.838 120.400 0.099 0.000 2.586 535 D HA 0.072 4.710 4.640 -0.003 0.000 0.254 535 D C 0.990 177.251 176.300 -0.065 0.000 1.248 535 D CA 0.175 54.135 54.000 -0.066 0.000 0.843 535 D CB 0.515 41.327 40.800 0.020 0.000 1.332 535 D HN 0.062 nan 8.370 nan 0.000 0.523 536 V N 1.269 121.088 119.914 -0.158 0.000 2.720 536 V HA -0.143 3.975 4.120 -0.003 0.000 0.256 536 V C 1.911 177.995 176.094 -0.017 0.000 1.082 536 V CA 2.141 64.359 62.300 -0.137 0.000 1.101 536 V CB -0.953 30.798 31.823 -0.119 0.000 0.693 536 V HN 0.461 nan 8.190 nan 0.000 0.479 537 S N 0.551 116.235 115.700 -0.026 0.000 2.442 537 S HA -0.122 4.346 4.470 -0.003 0.000 0.236 537 S C 1.474 176.085 174.600 0.018 0.000 1.007 537 S CA 1.502 59.699 58.200 -0.005 0.000 0.965 537 S CB -0.740 62.445 63.200 -0.025 0.000 0.773 537 S HN 0.731 nan 8.310 nan 0.000 0.504 538 N N 1.633 120.352 118.700 0.030 0.000 2.235 538 N HA 0.204 4.942 4.740 -0.003 0.000 0.231 538 N C -0.668 174.899 175.510 0.095 0.000 1.177 538 N CA -0.041 53.042 53.050 0.054 0.000 0.874 538 N CB 0.217 38.734 38.487 0.050 0.000 1.097 538 N HN 0.327 nan 8.380 nan 0.000 0.518 539 N N 0.173 118.943 118.700 0.116 0.000 2.725 539 N HA -0.140 4.597 4.740 -0.003 0.000 0.249 539 N C -0.670 175.024 175.510 0.308 0.000 1.103 539 N CA 0.459 53.651 53.050 0.236 0.000 0.707 539 N CB -1.412 37.201 38.487 0.209 0.000 1.043 539 N HN 0.025 nan 8.380 nan 0.000 0.553 540 V N 1.390 121.410 119.914 0.176 0.000 2.406 540 V HA 0.395 4.513 4.120 -0.003 0.000 0.272 540 V C 0.225 176.441 176.094 0.203 0.000 1.043 540 V CA -0.156 62.305 62.300 0.269 0.000 0.915 540 V CB 0.546 32.549 31.823 0.299 0.000 0.988 540 V HN 0.085 nan 8.190 nan 0.000 0.466 541 Y N 4.283 124.798 120.300 0.358 0.000 2.662 541 Y HA 0.800 5.348 4.550 -0.004 0.000 0.335 541 Y C -0.202 175.951 175.900 0.422 0.000 1.066 541 Y CA -1.088 57.246 58.100 0.389 0.000 1.116 541 Y CB 2.042 40.652 38.460 0.250 0.000 1.308 541 Y HN 0.689 nan 8.280 nan 0.000 0.502 542 Y N -1.756 118.704 120.300 0.267 0.000 2.689 542 Y HA 0.726 5.274 4.550 -0.003 0.000 0.333 542 Y C -1.785 174.135 175.900 0.032 0.000 1.208 542 Y CA -1.867 56.232 58.100 -0.000 0.000 1.055 542 Y CB 0.917 39.090 38.460 -0.478 0.000 1.304 542 Y HN 0.440 nan 8.280 nan 0.000 0.455 543 V N 0.771 120.683 119.914 -0.003 0.000 2.459 543 V HA 0.590 4.708 4.120 -0.003 0.000 0.295 543 V C -1.117 174.856 176.094 -0.202 0.000 1.029 543 V CA -0.694 61.506 62.300 -0.166 0.000 0.874 543 V CB 1.260 33.057 31.823 -0.042 0.000 0.985 543 V HN 0.857 nan 8.190 nan 0.000 0.438 544 N N 3.419 121.930 118.700 -0.316 0.000 2.422 544 N HA 0.570 5.308 4.740 -0.003 0.000 0.266 544 N C -0.962 174.315 175.510 -0.388 0.000 1.007 544 N CA -0.353 52.569 53.050 -0.213 0.000 0.941 544 N CB 1.740 40.155 38.487 -0.120 0.000 1.115 544 N HN 0.715 nan 8.380 nan 0.000 0.492 545 V N 2.985 122.530 119.914 -0.615 0.000 2.334 545 V HA 0.254 4.372 4.120 -0.003 0.000 0.281 545 V C -0.396 175.369 176.094 -0.549 0.000 1.016 545 V CA -0.812 61.015 62.300 -0.788 0.000 0.832 545 V CB 1.017 31.910 31.823 -1.550 0.000 0.999 545 V HN 0.656 nan 8.190 nan 0.000 0.439 546 D N 4.026 124.243 120.400 -0.304 0.000 2.232 546 D HA 0.447 5.085 4.640 -0.003 0.000 0.242 546 D C 0.314 176.552 176.300 -0.104 0.000 1.093 546 D CA -0.173 53.731 54.000 -0.160 0.000 0.845 546 D CB 1.773 42.506 40.800 -0.111 0.000 1.124 546 D HN 0.423 nan 8.370 nan 0.000 0.467 547 L N 2.525 123.726 121.223 -0.037 0.000 2.959 547 L HA 0.182 4.520 4.340 -0.003 0.000 0.259 547 L C 0.577 177.457 176.870 0.016 0.000 1.185 547 L CA -0.189 54.652 54.840 0.003 0.000 0.998 547 L CB 0.454 42.545 42.059 0.055 0.000 1.337 547 L HN 0.282 nan 8.230 nan 0.000 0.555 548 T N 0.571 115.130 114.554 0.008 0.000 2.934 548 T HA 0.258 4.605 4.350 -0.003 0.000 0.306 548 T C 1.261 175.967 174.700 0.011 0.000 1.042 548 T CA 1.302 63.412 62.100 0.017 0.000 1.145 548 T CB 1.023 69.898 68.868 0.011 0.000 0.982 548 T HN 0.620 nan 8.240 nan 0.000 0.544 549 G N 2.571 111.382 108.800 0.019 0.000 2.258 549 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.233 549 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.233 549 G C 0.025 174.938 174.900 0.023 0.000 1.006 549 G CA -0.477 44.632 45.100 0.015 0.000 0.620 549 G HN 0.632 nan 8.290 nan 0.000 0.511 550 E N 1.110 121.327 120.200 0.029 0.000 2.324 550 E HA 0.109 4.457 4.350 -0.003 0.000 0.271 550 E C 0.373 177.013 176.600 0.066 0.000 1.028 550 E CA -0.329 56.095 56.400 0.040 0.000 0.890 550 E CB 0.526 30.247 29.700 0.035 0.000 1.004 550 E HN 0.510 nan 8.360 nan 0.000 0.431 551 N N 4.825 123.578 118.700 0.088 0.000 3.178 551 N HA 0.046 4.784 4.740 -0.003 0.000 0.300 551 N C -0.470 175.184 175.510 0.239 0.000 1.242 551 N CA -0.194 52.944 53.050 0.146 0.000 1.192 551 N CB -0.091 38.477 38.487 0.136 0.000 1.463 551 N HN 0.346 nan 8.380 nan 0.000 0.539 552 I N 3.303 123.971 120.570 0.162 0.000 2.416 552 I HA 0.141 4.309 4.170 -0.003 0.000 0.288 552 I C -0.441 175.796 176.117 0.200 0.000 1.051 552 I CA -0.605 60.761 61.300 0.110 0.000 1.375 552 I CB 0.106 38.141 38.000 0.057 0.000 1.407 552 I HN 0.286 nan 8.210 nan 0.000 0.516 553 Y N 5.651 126.003 120.300 0.086 0.000 2.571 553 Y HA 0.537 5.085 4.550 -0.003 0.000 0.341 553 Y C -2.882 173.120 175.900 0.169 0.000 1.076 553 Y CA -3.036 55.130 58.100 0.110 0.000 1.029 553 Y CB 1.263 39.781 38.460 0.097 0.000 1.308 553 Y HN 0.275 nan 8.280 nan 0.000 0.461 554 P HA 0.225 nan 4.420 nan 0.000 0.230 554 P C 0.163 177.673 177.300 0.352 0.000 1.791 554 P CA 0.529 63.790 63.100 0.269 0.000 1.020 554 P CB -0.131 31.718 31.700 0.248 0.000 1.977 555 G N 0.230 109.200 108.800 0.284 0.000 5.021 555 G HA2 0.513 4.471 3.960 -0.003 0.000 0.254 555 G HA3 0.513 4.471 3.960 -0.003 0.000 0.254 555 G C 0.028 175.184 174.900 0.427 0.000 0.932 555 G CA -0.109 45.336 45.100 0.574 0.000 0.743 555 G HN 0.643 nan 8.290 nan 0.000 0.441 556 G N -0.704 108.187 108.800 0.151 0.000 2.358 556 G HA2 0.255 4.213 3.960 -0.003 0.000 0.301 556 G HA3 0.255 4.213 3.960 -0.003 0.000 0.301 556 G C 0.187 175.131 174.900 0.072 0.000 1.539 556 G CA -0.512 44.662 45.100 0.123 0.000 0.893 556 G HN 0.039 nan 8.290 nan 0.000 0.636 557 Q N -0.128 119.717 119.800 0.074 0.000 2.124 557 Q HA -0.069 4.269 4.340 -0.003 0.000 0.202 557 Q C 2.567 178.622 176.000 0.090 0.000 0.977 557 Q CA 1.905 57.764 55.803 0.094 0.000 0.850 557 Q CB -0.063 28.720 28.738 0.075 0.000 0.901 557 Q HN 0.426 nan 8.270 nan 0.000 0.429 558 S N 0.486 116.217 115.700 0.053 0.000 2.388 558 S HA 0.014 4.482 4.470 -0.003 0.000 0.223 558 S C 2.071 176.650 174.600 -0.036 0.000 1.034 558 S CA 0.637 58.853 58.200 0.027 0.000 0.963 558 S CB -0.104 63.120 63.200 0.040 0.000 0.827 558 S HN 0.459 nan 8.310 nan 0.000 0.481 559 A N 1.022 123.781 122.820 -0.103 0.000 1.948 559 A HA -0.202 4.116 4.320 -0.003 0.000 0.220 559 A C 2.374 179.748 177.584 -0.350 0.000 1.177 559 A CA 1.811 53.632 52.037 -0.361 0.000 0.636 559 A CB -1.255 17.291 19.000 -0.758 0.000 0.815 559 A HN 0.794 nan 8.150 nan 0.000 0.449 560 C N -0.851 118.363 119.300 -0.144 0.000 2.626 560 C HA 0.526 4.984 4.460 -0.003 0.000 0.266 560 C C 1.027 176.011 174.990 -0.011 0.000 1.317 560 C CA -0.124 58.885 59.018 -0.015 0.000 1.716 560 C CB -1.723 26.138 27.740 0.202 0.000 1.819 560 C HN 0.634 nan 8.230 nan 0.000 0.578 561 R N -0.707 119.743 120.500 -0.085 0.000 2.808 561 R HA 0.795 5.133 4.340 -0.003 0.000 0.272 561 R C -1.315 174.883 176.300 -0.170 0.000 0.995 561 R CA -0.668 55.281 56.100 -0.250 0.000 0.917 561 R CB 0.938 30.950 30.300 -0.481 0.000 1.217 561 R HN 0.019 nan 8.270 nan 0.000 0.471 562 R N 1.387 121.772 120.500 -0.191 0.000 2.510 562 R HA 0.219 4.557 4.340 -0.003 0.000 0.294 562 R C -1.305 174.961 176.300 -0.056 0.000 1.056 562 R CA -0.654 55.399 56.100 -0.078 0.000 0.918 562 R CB 1.933 32.223 30.300 -0.016 0.000 1.187 562 R HN 0.871 nan 8.270 nan 0.000 0.437 563 E N 2.300 122.496 120.200 -0.008 0.000 2.266 563 E HA 0.480 4.828 4.350 -0.003 0.000 0.277 563 E C -0.991 175.672 176.600 0.105 0.000 1.018 563 E CA -0.646 55.798 56.400 0.073 0.000 0.840 563 E CB 1.319 31.125 29.700 0.176 0.000 1.082 563 E HN 0.193 nan 8.360 nan 0.000 0.395 564 V N 4.179 124.214 119.914 0.200 0.000 2.668 564 V HA 0.209 4.327 4.120 -0.003 0.000 0.304 564 V C -0.914 175.392 176.094 0.352 0.000 1.071 564 V CA -0.853 61.599 62.300 0.253 0.000 0.894 564 V CB 1.746 33.785 31.823 0.360 0.000 1.008 564 V HN 0.733 nan 8.190 nan 0.000 0.425 565 Q N 4.540 124.513 119.800 0.288 0.000 2.325 565 Q HA 0.747 5.085 4.340 -0.003 0.000 0.262 565 Q C -1.228 174.918 176.000 0.244 0.000 0.968 565 Q CA -0.428 55.501 55.803 0.210 0.000 0.877 565 Q CB 2.302 31.149 28.738 0.182 0.000 1.253 565 Q HN 0.750 nan 8.270 nan 0.000 0.448 566 F N -0.592 119.382 119.950 0.041 0.000 2.588 566 F HA 0.727 5.252 4.527 -0.003 0.000 0.310 566 F C -1.107 174.671 175.800 -0.037 0.000 1.082 566 F CA -1.258 56.739 58.000 -0.006 0.000 0.929 566 F CB 1.520 40.517 39.000 -0.004 0.000 1.254 566 F HN 0.333 nan 8.300 nan 0.000 0.455 567 R N 2.658 123.181 120.500 0.039 0.000 2.750 567 R HA 0.831 5.169 4.340 -0.003 0.000 0.281 567 R C -2.179 174.122 176.300 0.001 0.000 0.972 567 R CA -0.816 55.245 56.100 -0.065 0.000 0.912 567 R CB 1.987 32.196 30.300 -0.152 0.000 1.187 567 R HN 0.841 nan 8.270 nan 0.000 0.464 568 I N 2.503 123.055 120.570 -0.030 0.000 2.465 568 I HA 0.592 4.760 4.170 -0.003 0.000 0.291 568 I C -0.729 175.174 176.117 -0.355 0.000 1.014 568 I CA -0.362 60.902 61.300 -0.061 0.000 1.093 568 I CB 2.164 40.253 38.000 0.148 0.000 1.267 568 I HN 0.754 nan 8.210 nan 0.000 0.431 569 A N 4.015 126.627 122.820 -0.347 0.000 2.486 569 A HA 0.954 5.272 4.320 -0.003 0.000 0.300 569 A C -0.558 176.833 177.584 -0.322 0.000 1.048 569 A CA -0.546 51.221 52.037 -0.451 0.000 0.696 569 A CB 1.387 20.219 19.000 -0.281 0.000 1.278 569 A HN 0.826 nan 8.150 nan 0.000 0.405 570 A N 2.231 124.841 122.820 -0.350 0.000 2.240 570 A HA 0.838 5.156 4.320 -0.003 0.000 0.292 570 A C -2.554 174.971 177.584 -0.097 0.000 1.121 570 A CA -1.595 50.384 52.037 -0.096 0.000 0.851 570 A CB -0.459 18.535 19.000 -0.010 0.000 1.167 570 A HN 0.557 nan 8.150 nan 0.000 0.503 571 P HA 0.193 nan 4.420 nan 0.000 0.269 571 P C -0.559 176.700 177.300 -0.068 0.000 1.209 571 P CA -0.122 62.959 63.100 -0.032 0.000 0.776 571 P CB 0.330 32.047 31.700 0.029 0.000 0.876 572 Q N 2.014 121.785 119.800 -0.050 0.000 2.304 572 Q HA 0.228 4.566 4.340 -0.003 0.000 0.301 572 Q C 1.301 177.276 176.000 -0.042 0.000 1.063 572 Q CA 1.802 57.579 55.803 -0.044 0.000 0.947 572 Q CB -0.747 27.972 28.738 -0.031 0.000 1.201 572 Q HN 0.764 nan 8.270 nan 0.000 0.389 573 G N 2.336 111.109 108.800 -0.045 0.000 2.234 573 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.260 573 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.260 573 G C 0.228 175.088 174.900 -0.067 0.000 0.987 573 G CA 0.625 45.701 45.100 -0.040 0.000 0.625 573 G HN 1.180 nan 8.290 nan 0.000 0.532 574 T N -1.534 112.939 114.554 -0.136 0.000 2.882 574 T HA 0.589 4.937 4.350 -0.003 0.000 0.287 574 T C 1.004 175.527 174.700 -0.295 0.000 1.014 574 T CA 0.967 62.903 62.100 -0.273 0.000 1.049 574 T CB 1.738 70.261 68.868 -0.574 0.000 1.001 574 T HN 1.115 nan 8.240 nan 0.000 0.525 575 T N -1.814 112.565 114.554 -0.292 0.000 3.275 575 T HA 0.156 4.504 4.350 -0.003 0.000 0.298 575 T C 0.756 175.430 174.700 -0.043 0.000 0.988 575 T CA -0.477 61.547 62.100 -0.128 0.000 0.936 575 T CB -0.691 68.161 68.868 -0.026 0.000 1.159 575 T HN 0.784 nan 8.240 nan 0.000 0.519 576 Y N -1.458 118.904 120.300 0.103 0.000 2.510 576 Y HA 0.424 4.972 4.550 -0.004 0.000 0.273 576 Y C 0.985 176.956 175.900 0.118 0.000 1.119 576 Y CA -2.589 55.564 58.100 0.088 0.000 1.286 576 Y CB -0.403 38.098 38.460 0.070 0.000 1.061 576 Y HN 0.381 nan 8.280 nan 0.000 0.542 577 W N 4.625 125.915 121.300 -0.017 0.000 2.443 577 W HA 0.034 4.692 4.660 -0.003 0.000 0.335 577 W C -0.871 175.646 176.519 -0.003 0.000 1.382 577 W CA 0.475 57.836 57.345 0.027 0.000 1.305 577 W CB 0.433 29.849 29.460 -0.074 0.000 1.283 577 W HN 0.243 nan 8.180 nan 0.000 0.567 578 N N 8.403 126.777 118.700 -0.544 0.000 2.617 578 N HA 0.248 4.986 4.740 -0.003 0.000 0.263 578 N C -1.727 173.341 175.510 -0.736 0.000 1.074 578 N CA -2.135 50.630 53.050 -0.475 0.000 0.841 578 N CB 1.561 39.917 38.487 -0.218 0.000 1.221 578 N HN 0.142 nan 8.380 nan 0.000 0.529 579 P HA -0.051 nan 4.420 nan 0.000 0.229 579 P C 0.469 177.410 177.300 -0.599 0.000 1.160 579 P CA 0.752 63.308 63.100 -0.906 0.000 0.777 579 P CB 0.521 31.449 31.700 -1.286 0.000 0.814 580 K N 0.728 120.939 120.400 -0.315 0.000 2.280 580 K HA -0.084 4.234 4.320 -0.003 0.000 0.202 580 K C 1.319 177.908 176.600 -0.019 0.000 1.047 580 K CA 1.283 57.544 56.287 -0.043 0.000 0.942 580 K CB -0.358 32.141 32.500 -0.003 0.000 0.739 580 K HN 0.253 nan 8.250 nan 0.000 0.457 581 N N 0.246 118.896 118.700 -0.083 0.000 2.235 581 N HA -0.022 4.716 4.740 -0.003 0.000 0.209 581 N C -0.803 174.708 175.510 0.001 0.000 1.122 581 N CA 0.056 53.090 53.050 -0.027 0.000 0.845 581 N CB 0.161 38.628 38.487 -0.033 0.000 1.004 581 N HN -0.124 nan 8.380 nan 0.000 0.499 582 D N 0.624 121.013 120.400 -0.018 0.000 2.277 582 D HA 0.078 4.716 4.640 -0.003 0.000 0.249 582 D C 0.669 177.040 176.300 0.117 0.000 1.134 582 D CA -0.569 53.458 54.000 0.044 0.000 0.863 582 D CB 0.794 41.596 40.800 0.003 0.000 1.143 582 D HN -0.014 nan 8.370 nan 0.000 0.458 583 F N 2.266 122.208 119.950 -0.015 0.000 2.091 583 F HA -0.267 4.259 4.527 -0.003 0.000 0.299 583 F C 1.958 177.737 175.800 -0.036 0.000 1.103 583 F CA 1.583 59.560 58.000 -0.039 0.000 1.228 583 F CB 0.067 39.005 39.000 -0.105 0.000 0.984 583 F HN 0.217 nan 8.300 nan 0.000 0.477 584 S N -1.441 114.234 115.700 -0.042 0.000 2.607 584 S HA -0.111 4.357 4.470 -0.003 0.000 0.224 584 S C 1.299 175.867 174.600 -0.052 0.000 0.969 584 S CA 0.335 58.408 58.200 -0.212 0.000 0.927 584 S CB -0.558 62.316 63.200 -0.543 0.000 0.772 584 S HN 0.589 nan 8.310 nan 0.000 0.533 585 Y N 2.068 122.312 120.300 -0.094 0.000 2.476 585 Y HA 0.210 4.758 4.550 -0.003 0.000 0.283 585 Y C 0.540 176.431 175.900 -0.014 0.000 1.109 585 Y CA -0.255 57.880 58.100 0.058 0.000 1.246 585 Y CB 0.075 38.590 38.460 0.091 0.000 1.068 585 Y HN 0.058 nan 8.280 nan 0.000 0.552 586 D N 0.411 120.803 120.400 -0.013 0.000 2.472 586 D HA 0.213 4.851 4.640 -0.003 0.000 0.248 586 D C 1.291 177.501 176.300 -0.151 0.000 1.174 586 D CA 1.728 55.675 54.000 -0.090 0.000 0.883 586 D CB 0.379 41.098 40.800 -0.136 0.000 1.149 586 D HN 0.611 nan 8.370 nan 0.000 0.488 587 G N 3.223 111.938 108.800 -0.141 0.000 2.304 587 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.252 587 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.252 587 G C 0.545 175.358 174.900 -0.144 0.000 1.014 587 G CA 0.247 45.271 45.100 -0.126 0.000 0.619 587 G HN 0.683 nan 8.290 nan 0.000 0.525 588 L N 3.264 124.370 121.223 -0.194 0.000 2.706 588 L HA 0.371 4.709 4.340 -0.003 0.000 0.282 588 L C -1.449 175.316 176.870 -0.176 0.000 1.219 588 L CA -0.350 54.382 54.840 -0.180 0.000 0.935 588 L CB -0.061 41.842 42.059 -0.259 0.000 1.204 588 L HN 0.102 nan 8.230 nan 0.000 0.491 589 P HA 0.006 nan 4.420 nan 0.000 0.262 589 P C 0.551 177.804 177.300 -0.079 0.000 1.182 589 P CA 0.380 63.439 63.100 -0.069 0.000 0.761 589 P CB 0.398 32.079 31.700 -0.031 0.000 0.795 590 T N -0.976 113.538 114.554 -0.067 0.000 3.155 590 T HA -0.013 4.335 4.350 -0.003 0.000 0.264 590 T C 0.788 175.476 174.700 -0.020 0.000 1.160 590 T CA 0.979 63.050 62.100 -0.048 0.000 1.075 590 T CB -0.830 68.019 68.868 -0.033 0.000 0.921 590 T HN 0.575 nan 8.240 nan 0.000 0.533 591 T N -1.734 112.810 114.554 -0.017 0.000 2.626 591 T HA 0.512 4.860 4.350 -0.003 0.000 0.279 591 T C 1.089 175.789 174.700 -0.001 0.000 0.983 591 T CA -0.087 62.011 62.100 -0.004 0.000 1.059 591 T CB 1.298 70.165 68.868 -0.003 0.000 1.396 591 T HN 0.055 nan 8.240 nan 0.000 0.519 592 S N -0.804 114.898 115.700 0.003 0.000 2.593 592 S HA 0.152 4.620 4.470 -0.003 0.000 0.217 592 S C 0.688 175.296 174.600 0.013 0.000 0.966 592 S CA -0.293 57.911 58.200 0.007 0.000 0.914 592 S CB -0.800 62.401 63.200 0.002 0.000 0.776 592 S HN 0.741 nan 8.310 nan 0.000 0.523 593 T N 4.313 118.873 114.554 0.010 0.000 2.754 593 T HA 0.351 4.699 4.350 -0.003 0.000 0.282 593 T C 0.271 174.983 174.700 0.021 0.000 0.923 593 T CA -0.150 61.960 62.100 0.015 0.000 1.164 593 T CB 0.202 69.075 68.868 0.008 0.000 0.873 593 T HN 0.423 nan 8.240 nan 0.000 0.537 594 V N 2.800 122.737 119.914 0.038 0.000 2.644 594 V HA 0.653 4.771 4.120 -0.003 0.000 0.295 594 V C -0.044 176.079 176.094 0.048 0.000 1.053 594 V CA -0.946 61.383 62.300 0.048 0.000 0.987 594 V CB 1.398 33.267 31.823 0.076 0.000 1.006 594 V HN 0.659 nan 8.190 nan 0.000 0.472 595 N N 1.292 120.018 118.700 0.042 0.000 2.405 595 N HA 0.414 5.152 4.740 -0.003 0.000 0.285 595 N C -0.593 174.950 175.510 0.055 0.000 1.262 595 N CA -0.585 52.486 53.050 0.036 0.000 0.773 595 N CB 2.110 40.608 38.487 0.019 0.000 1.490 595 N HN 0.817 nan 8.380 nan 0.000 0.486 596 T N 0.828 115.416 114.554 0.057 0.000 2.867 596 T HA 0.251 4.599 4.350 -0.003 0.000 0.297 596 T C 0.507 175.277 174.700 0.118 0.000 0.989 596 T CA -0.181 61.980 62.100 0.102 0.000 1.159 596 T CB -0.083 68.848 68.868 0.105 0.000 0.928 596 T HN 0.331 nan 8.240 nan 0.000 0.538 597 V N 1.223 121.233 119.914 0.161 0.000 2.864 597 V HA 0.797 4.915 4.120 -0.003 0.000 0.314 597 V C 0.703 176.859 176.094 0.104 0.000 1.073 597 V CA -0.742 61.616 62.300 0.097 0.000 0.956 597 V CB 1.866 33.730 31.823 0.068 0.000 1.023 597 V HN 0.874 nan 8.190 nan 0.000 0.435 598 T N -1.306 113.219 114.554 -0.048 0.000 3.085 598 T HA 0.160 4.508 4.350 -0.003 0.000 0.264 598 T C 0.629 175.242 174.700 -0.146 0.000 1.019 598 T CA 0.443 62.420 62.100 -0.205 0.000 0.910 598 T CB -0.617 68.111 68.868 -0.234 0.000 1.059 598 T HN 0.845 nan 8.240 nan 0.000 0.542 599 N N 1.160 119.802 118.700 -0.098 0.000 2.200 599 N HA 0.233 4.970 4.740 -0.003 0.000 0.224 599 N C -0.127 175.479 175.510 0.159 0.000 1.179 599 N CA -0.573 52.412 53.050 -0.109 0.000 0.877 599 N CB -0.034 38.081 38.487 -0.620 0.000 1.072 599 N HN 0.479 nan 8.380 nan 0.000 0.519 600 I N 1.853 122.546 120.570 0.205 0.000 2.833 600 I HA 0.275 4.443 4.170 -0.003 0.000 0.286 600 I C -2.405 173.912 176.117 0.333 0.000 1.287 600 I CA -1.987 59.515 61.300 0.337 0.000 1.046 600 I CB 1.162 39.356 38.000 0.323 0.000 1.612 600 I HN -0.199 nan 8.210 nan 0.000 0.585 601 P HA -0.017 nan 4.420 nan 0.000 0.265 601 P C -0.297 177.149 177.300 0.243 0.000 1.187 601 P CA 0.312 63.531 63.100 0.200 0.000 0.766 601 P CB 1.452 33.227 31.700 0.124 0.000 0.820 602 V N 4.638 124.605 119.914 0.089 0.000 2.483 602 V HA 0.337 4.455 4.120 -0.003 0.000 0.295 602 V C -0.237 175.768 176.094 -0.148 0.000 1.035 602 V CA -0.296 62.110 62.300 0.176 0.000 0.896 602 V CB 0.693 32.658 31.823 0.236 0.000 0.986 602 V HN 0.421 nan 8.190 nan 0.000 0.447 603 Y N 1.302 121.724 120.300 0.203 0.000 2.485 603 Y HA 0.584 5.132 4.550 -0.003 0.000 0.345 603 Y C -0.151 175.826 175.900 0.127 0.000 0.998 603 Y CA -1.203 56.988 58.100 0.152 0.000 1.059 603 Y CB 1.767 40.308 38.460 0.135 0.000 1.234 603 Y HN 0.538 nan 8.280 nan 0.000 0.461 604 D N 2.322 122.859 120.400 0.229 0.000 2.454 604 D HA 0.156 4.794 4.640 -0.003 0.000 0.247 604 D C -0.460 175.930 176.300 0.150 0.000 1.129 604 D CA -0.350 53.747 54.000 0.161 0.000 0.877 604 D CB 0.273 41.144 40.800 0.119 0.000 1.082 604 D HN 0.671 nan 8.370 nan 0.000 0.537 605 N N 3.254 122.034 118.700 0.134 0.000 2.738 605 N HA -0.216 4.522 4.740 -0.003 0.000 0.249 605 N C 0.946 176.528 175.510 0.120 0.000 1.047 605 N CA 1.968 55.080 53.050 0.104 0.000 0.707 605 N CB -1.128 37.408 38.487 0.082 0.000 0.937 605 N HN 0.796 nan 8.380 nan 0.000 0.545 606 G N -2.704 106.191 108.800 0.158 0.000 2.234 606 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.260 606 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.260 606 G C 0.092 175.165 174.900 0.288 0.000 0.987 606 G CA 0.392 45.588 45.100 0.160 0.000 0.625 606 G HN 0.889 nan 8.290 nan 0.000 0.532 607 V N 1.565 121.641 119.914 0.270 0.000 2.432 607 V HA 0.420 4.538 4.120 -0.003 0.000 0.275 607 V C 0.847 177.068 176.094 0.211 0.000 1.043 607 V CA -0.520 61.921 62.300 0.236 0.000 0.925 607 V CB 1.604 33.509 31.823 0.135 0.000 0.985 607 V HN 0.413 nan 8.190 nan 0.000 0.466 608 K N 3.533 124.006 120.400 0.122 0.000 2.412 608 K HA 0.193 4.511 4.320 -0.003 0.000 0.284 608 K C 0.692 177.227 176.600 -0.107 0.000 1.046 608 K CA 0.019 56.149 56.287 -0.262 0.000 0.999 608 K CB 0.867 33.185 32.500 -0.303 0.000 0.941 608 K HN 0.662 nan 8.250 nan 0.000 0.474 609 V N 2.181 122.042 119.914 -0.089 0.000 3.612 609 V HA 0.397 4.515 4.120 -0.003 0.000 0.268 609 V C -0.257 175.910 176.094 0.122 0.000 1.365 609 V CA -0.251 62.067 62.300 0.031 0.000 1.044 609 V CB -0.282 31.583 31.823 0.070 0.000 0.820 609 V HN 0.623 nan 8.190 nan 0.000 0.444 610 F N 0.861 120.746 119.950 -0.108 0.000 2.608 610 F HA 0.797 5.322 4.527 -0.004 0.000 0.309 610 F C 0.232 175.992 175.800 -0.066 0.000 1.103 610 F CA 0.314 58.274 58.000 -0.066 0.000 0.954 610 F CB 1.488 40.467 39.000 -0.035 0.000 1.267 610 F HN 0.607 nan 8.300 nan 0.000 0.444 611 G N 3.826 112.110 108.800 -0.860 0.000 2.760 611 G HA2 -0.086 3.872 3.960 -0.003 0.000 0.246 611 G HA3 -0.086 3.872 3.960 -0.003 0.000 0.246 611 G C -1.801 172.954 174.900 -0.241 0.000 1.359 611 G CA -0.738 44.024 45.100 -0.563 0.000 0.861 611 G HN 0.865 nan 8.290 nan 0.000 0.541 612 N N 0.345 118.992 118.700 -0.088 0.000 2.292 612 N HA 0.544 5.282 4.740 -0.003 0.000 0.303 612 N C -0.378 175.162 175.510 0.051 0.000 1.140 612 N CA -0.583 52.470 53.050 0.005 0.000 0.788 612 N CB 2.053 40.590 38.487 0.083 0.000 1.361 612 N HN 0.717 nan 8.380 nan 0.000 0.489 613 E N 0.564 120.646 120.200 -0.198 0.000 2.232 613 E HA 0.455 4.803 4.350 -0.003 0.000 0.265 613 E C -2.068 173.822 176.600 -1.183 0.000 1.001 613 E CA -1.552 54.414 56.400 -0.724 0.000 0.870 613 E CB 0.791 30.222 29.700 -0.448 0.000 1.175 613 E HN 0.275 nan 8.360 nan 0.000 0.407 614 P HA 0.000 nan 4.420 nan 0.000 0.216 614 P CA 0.000 62.144 63.100 -1.593 0.000 0.800 614 P CB 0.000 30.886 31.700 -1.357 0.000 0.726