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 1kfg_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 KWGQCWDDVH 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 0.000 174.275 174.700 -0.708 0.000 1.109 3 T CA 0.000 61.926 62.100 -0.290 0.000 1.349 3 T CB 0.000 68.753 68.868 -0.192 0.000 0.612 4 Y N 1.317 121.455 120.300 -0.270 0.000 2.570 4 Y HA 0.657 5.204 4.550 -0.004 0.000 0.345 4 Y C -0.056 175.496 175.900 -0.581 0.000 1.014 4 Y CA -1.508 56.365 58.100 -0.379 0.000 1.063 4 Y CB 0.846 39.110 38.460 -0.326 0.000 1.272 4 Y HN -0.079 nan 8.280 nan 0.000 0.477 5 N N 1.484 120.130 118.700 -0.089 0.000 2.448 5 N HA 0.019 4.756 4.740 -0.004 0.000 0.250 5 N C -0.155 175.361 175.510 0.010 0.000 1.136 5 N CA 0.272 53.304 53.050 -0.029 0.000 0.953 5 N CB -0.022 38.501 38.487 0.060 0.000 1.251 5 N HN 0.605 nan 8.380 nan 0.000 0.502 6 Y N 1.442 121.879 120.300 0.229 0.000 2.373 6 Y HA 0.068 4.616 4.550 -0.003 0.000 0.293 6 Y C 2.268 178.208 175.900 0.067 0.000 1.129 6 Y CA 1.047 59.235 58.100 0.147 0.000 1.226 6 Y CB -0.342 38.226 38.460 0.181 0.000 1.000 6 Y HN 0.542 nan 8.280 nan 0.000 0.549 7 G N -0.292 108.651 108.800 0.238 0.000 2.402 7 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.216 7 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.216 7 G C 1.586 176.422 174.900 -0.107 0.000 1.162 7 G CA 0.895 45.939 45.100 -0.094 0.000 0.777 7 G HN 0.441 nan 8.290 nan 0.000 0.539 8 E N 0.469 120.667 120.200 -0.002 0.000 2.072 8 E HA -0.038 4.309 4.350 -0.004 0.000 0.191 8 E C 2.778 179.359 176.600 -0.031 0.000 0.985 8 E CA 0.900 57.293 56.400 -0.011 0.000 0.801 8 E CB -0.201 29.557 29.700 0.098 0.000 0.750 8 E HN 0.323 nan 8.360 nan 0.000 0.452 9 A N 1.260 124.027 122.820 -0.088 0.000 1.877 9 A HA -0.187 4.131 4.320 -0.004 0.000 0.216 9 A C 2.158 179.579 177.584 -0.270 0.000 1.186 9 A CA 1.419 53.203 52.037 -0.422 0.000 0.620 9 A CB -0.746 17.922 19.000 -0.554 0.000 0.822 9 A HN 0.387 nan 8.150 nan 0.000 0.443 10 L N 0.046 121.144 121.223 -0.207 0.000 2.012 10 L HA -0.236 4.102 4.340 -0.004 0.000 0.210 10 L C 2.613 179.424 176.870 -0.099 0.000 1.073 10 L CA 2.827 57.554 54.840 -0.188 0.000 0.748 10 L CB -0.804 41.121 42.059 -0.222 0.000 0.891 10 L HN 0.653 nan 8.230 nan 0.000 0.431 11 Q N -0.396 119.338 119.800 -0.110 0.000 2.061 11 Q HA -0.283 4.054 4.340 -0.004 0.000 0.204 11 Q C 2.179 178.165 176.000 -0.023 0.000 0.984 11 Q CA 2.273 58.030 55.803 -0.077 0.000 0.846 11 Q CB -0.166 28.492 28.738 -0.132 0.000 0.902 11 Q HN 0.563 nan 8.270 nan 0.000 0.421 12 K N -0.026 120.365 120.400 -0.016 0.000 2.148 12 K HA -0.070 4.247 4.320 -0.004 0.000 0.204 12 K C 2.348 179.052 176.600 0.172 0.000 1.050 12 K CA 1.091 57.451 56.287 0.121 0.000 0.942 12 K CB -0.151 32.446 32.500 0.162 0.000 0.724 12 K HN 0.116 nan 8.250 nan 0.000 0.446 13 S N 1.147 116.896 115.700 0.082 0.000 2.382 13 S HA -0.104 4.364 4.470 -0.004 0.000 0.228 13 S C 1.893 176.629 174.600 0.228 0.000 1.027 13 S CA 0.978 59.255 58.200 0.129 0.000 0.991 13 S CB -0.164 63.023 63.200 -0.023 0.000 0.823 13 S HN 0.184 nan 8.310 nan 0.000 0.469 14 I N 0.942 121.631 120.570 0.199 0.000 2.252 14 I HA -0.148 4.020 4.170 -0.004 0.000 0.245 14 I C 2.604 178.832 176.117 0.185 0.000 1.102 14 I CA 1.394 62.853 61.300 0.265 0.000 1.385 14 I CB -0.335 37.785 38.000 0.202 0.000 1.064 14 I HN 0.383 nan 8.210 nan 0.000 0.414 15 M N 0.342 119.988 119.600 0.077 0.000 2.202 15 M HA -0.265 4.213 4.480 -0.004 0.000 0.262 15 M C 2.293 178.477 176.300 -0.193 0.000 1.063 15 M CA 1.778 57.021 55.300 -0.094 0.000 1.097 15 M CB -0.196 32.400 32.600 -0.006 0.000 1.382 15 M HN 0.259 nan 8.290 nan 0.000 0.413 16 F N 0.764 120.672 119.950 -0.071 0.000 2.087 16 F HA -0.308 4.217 4.527 -0.004 0.000 0.299 16 F C 1.411 177.042 175.800 -0.282 0.000 1.100 16 F CA 1.874 59.837 58.000 -0.063 0.000 1.226 16 F CB -1.077 37.788 39.000 -0.225 0.000 0.983 16 F HN 0.190 nan 8.300 nan 0.000 0.479 17 Y N 0.876 120.852 120.300 -0.540 0.000 2.274 17 Y HA -0.162 4.386 4.550 -0.003 0.000 0.290 17 Y C 2.460 177.993 175.900 -0.612 0.000 1.145 17 Y CA 1.697 59.268 58.100 -0.882 0.000 1.203 17 Y CB -0.980 36.981 38.460 -0.832 0.000 0.984 17 Y HN 0.241 nan 8.280 nan 0.000 0.533 18 E N -0.590 119.371 120.200 -0.398 0.000 2.153 18 E HA -0.190 4.158 4.350 -0.004 0.000 0.194 18 E C 1.612 177.890 176.600 -0.537 0.000 0.988 18 E CA 1.237 57.340 56.400 -0.495 0.000 0.811 18 E CB -0.422 28.919 29.700 -0.598 0.000 0.746 18 E HN 0.524 nan 8.360 nan 0.000 0.466 19 F N 0.563 120.324 119.950 -0.315 0.000 2.558 19 F HA -0.061 4.464 4.527 -0.003 0.000 0.298 19 F C 2.336 178.020 175.800 -0.193 0.000 1.119 19 F CA 0.118 57.913 58.000 -0.341 0.000 1.451 19 F CB 0.264 39.138 39.000 -0.211 0.000 1.091 19 F HN -0.087 nan 8.300 nan 0.000 0.563 20 Q N 0.429 120.156 119.800 -0.123 0.000 2.408 20 Q HA 0.092 4.430 4.340 -0.004 0.000 0.205 20 Q C 0.408 176.489 176.000 0.136 0.000 0.919 20 Q CA 0.197 56.016 55.803 0.026 0.000 0.932 20 Q CB -0.045 28.534 28.738 -0.265 0.000 1.058 20 Q HN 0.361 nan 8.270 nan 0.000 0.517 21 R N 0.871 121.376 120.500 0.008 0.000 2.538 21 R HA 0.111 4.449 4.340 -0.004 0.000 0.282 21 R C 0.313 176.536 176.300 -0.129 0.000 1.009 21 R CA 0.262 56.303 56.100 -0.098 0.000 1.063 21 R CB 0.379 30.306 30.300 -0.622 0.000 0.945 21 R HN -0.081 nan 8.270 nan 0.000 0.414 22 S N 1.181 116.750 115.700 -0.217 0.000 2.638 22 S HA 0.767 5.234 4.470 -0.004 0.000 0.298 22 S C 0.168 174.781 174.600 0.021 0.000 1.111 22 S CA 0.383 58.348 58.200 -0.391 0.000 1.027 22 S CB 1.570 64.169 63.200 -1.002 0.000 1.064 22 S HN 0.909 nan 8.310 nan 0.000 0.525 23 G N 2.373 111.188 108.800 0.025 0.000 2.548 23 G HA2 -0.121 3.837 3.960 -0.004 0.000 0.208 23 G HA3 -0.121 3.837 3.960 -0.004 0.000 0.208 23 G C -1.009 173.959 174.900 0.113 0.000 1.308 23 G CA -0.142 44.989 45.100 0.053 0.000 0.924 23 G HN 0.820 nan 8.290 nan 0.000 0.540 24 D N 1.330 121.787 120.400 0.095 0.000 2.359 24 D HA 0.410 5.048 4.640 -0.004 0.000 0.250 24 D C 1.132 177.565 176.300 0.221 0.000 1.264 24 D CA -0.099 53.958 54.000 0.096 0.000 0.911 24 D CB -0.279 40.536 40.800 0.025 0.000 1.056 24 D HN 0.537 nan 8.370 nan 0.000 0.499 25 L N 5.371 126.685 121.223 0.151 0.000 2.426 25 L HA 0.269 4.607 4.340 -0.004 0.000 0.271 25 L C -1.398 175.516 176.870 0.073 0.000 1.169 25 L CA -1.548 53.348 54.840 0.093 0.000 0.836 25 L CB 0.309 42.339 42.059 -0.047 0.000 1.112 25 L HN 0.288 nan 8.230 nan 0.000 0.465 26 P HA 0.023 nan 4.420 nan 0.000 0.269 26 P C 0.107 177.412 177.300 0.009 0.000 1.215 26 P CA -0.301 62.831 63.100 0.053 0.000 0.780 26 P CB 1.053 32.790 31.700 0.062 0.000 0.898 27 A N 2.387 125.217 122.820 0.016 0.000 2.067 27 A HA -0.167 4.150 4.320 -0.004 0.000 0.219 27 A C 1.350 178.937 177.584 0.005 0.000 1.158 27 A CA 1.628 53.671 52.037 0.010 0.000 0.661 27 A CB -1.145 17.863 19.000 0.013 0.000 0.801 27 A HN 0.660 nan 8.150 nan 0.000 0.452 28 D N -0.498 119.905 120.400 0.005 0.000 2.324 28 D HA 0.022 4.660 4.640 -0.004 0.000 0.235 28 D C 0.615 176.913 176.300 -0.004 0.000 1.095 28 D CA -0.034 53.971 54.000 0.007 0.000 0.871 28 D CB -0.538 40.270 40.800 0.013 0.000 0.906 28 D HN 0.347 nan 8.370 nan 0.000 0.522 29 K N 1.340 121.722 120.400 -0.029 0.000 2.484 29 K HA -0.048 4.270 4.320 -0.004 0.000 0.280 29 K C 0.683 177.252 176.600 -0.052 0.000 1.013 29 K CA -0.225 56.021 56.287 -0.070 0.000 1.029 29 K CB 0.431 32.879 32.500 -0.087 0.000 0.902 29 K HN 0.221 nan 8.250 nan 0.000 0.481 30 R N 2.083 122.538 120.500 -0.076 0.000 2.893 30 R HA 0.153 4.491 4.340 -0.004 0.000 0.317 30 R C -1.073 175.199 176.300 -0.047 0.000 1.239 30 R CA -0.498 55.566 56.100 -0.061 0.000 1.128 30 R CB -0.402 29.851 30.300 -0.079 0.000 1.377 30 R HN 0.599 nan 8.270 nan 0.000 0.583 31 D N -0.424 119.955 120.400 -0.035 0.000 2.583 31 D HA 0.093 4.731 4.640 -0.004 0.000 0.248 31 D C -0.305 176.020 176.300 0.043 0.000 1.209 31 D CA -1.046 52.969 54.000 0.026 0.000 0.848 31 D CB 0.889 41.627 40.800 -0.103 0.000 1.431 31 D HN 0.025 nan 8.370 nan 0.000 0.436 32 N N 0.571 119.392 118.700 0.202 0.000 2.291 32 N HA 0.084 4.822 4.740 -0.004 0.000 0.244 32 N C -0.205 175.520 175.510 0.360 0.000 1.216 32 N CA -0.702 52.497 53.050 0.249 0.000 0.879 32 N CB -0.206 38.459 38.487 0.296 0.000 1.167 32 N HN 0.805 nan 8.380 nan 0.000 0.515 33 W N -0.665 120.655 121.300 0.034 0.000 2.714 33 W HA 0.511 5.169 4.660 -0.003 0.000 0.353 33 W C -0.580 175.809 176.519 -0.216 0.000 0.999 33 W CA -0.411 56.800 57.345 -0.223 0.000 1.629 33 W CB 0.168 29.157 29.460 -0.784 0.000 1.106 33 W HN -0.191 nan 8.180 nan 0.000 0.545 34 R N 1.828 122.154 120.500 -0.290 0.000 2.589 34 R HA 0.482 4.819 4.340 -0.004 0.000 0.293 34 R C -0.899 175.338 176.300 -0.103 0.000 0.963 34 R CA -0.233 55.728 56.100 -0.231 0.000 0.905 34 R CB 2.139 32.210 30.300 -0.382 0.000 1.144 34 R HN -0.087 nan 8.270 nan 0.000 0.459 35 D N -0.434 119.943 120.400 -0.039 0.000 2.812 35 D HA 0.193 4.831 4.640 -0.004 0.000 0.318 35 D C -1.111 175.195 176.300 0.009 0.000 1.234 35 D CA -0.482 53.512 54.000 -0.010 0.000 0.989 35 D CB 1.428 42.239 40.800 0.018 0.000 1.442 35 D HN 0.217 nan 8.370 nan 0.000 0.537 36 D N 0.303 120.713 120.400 0.018 0.000 2.525 36 D HA 0.314 4.952 4.640 -0.004 0.000 0.235 36 D C -0.044 176.271 176.300 0.026 0.000 1.137 36 D CA 0.811 54.827 54.000 0.026 0.000 0.868 36 D CB 0.425 41.235 40.800 0.017 0.000 1.180 36 D HN 0.339 nan 8.370 nan 0.000 0.465 37 S N -0.996 114.730 115.700 0.044 0.000 2.567 37 S HA 0.574 5.042 4.470 -0.004 0.000 0.270 37 S C 0.561 175.201 174.600 0.067 0.000 1.152 37 S CA -0.401 57.829 58.200 0.050 0.000 0.835 37 S CB 1.556 64.816 63.200 0.099 0.000 1.115 37 S HN 0.850 nan 8.310 nan 0.000 0.459 38 G N 1.127 109.954 108.800 0.045 0.000 2.283 38 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.280 38 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.280 38 G C 0.720 175.606 174.900 -0.023 0.000 1.029 38 G CA 0.568 45.687 45.100 0.031 0.000 0.840 38 G HN 0.730 nan 8.290 nan 0.000 0.505 39 M N -0.947 118.633 119.600 -0.033 0.000 2.549 39 M HA 0.051 4.528 4.480 -0.004 0.000 0.260 39 M C 2.012 178.273 176.300 -0.064 0.000 1.076 39 M CA 1.291 56.564 55.300 -0.046 0.000 1.090 39 M CB -0.491 32.085 32.600 -0.039 0.000 1.418 39 M HN 0.414 nan 8.290 nan 0.000 0.486 40 K N -0.197 120.159 120.400 -0.073 0.000 2.373 40 K HA 0.096 4.414 4.320 -0.004 0.000 0.202 40 K C -0.475 176.065 176.600 -0.099 0.000 1.025 40 K CA -0.263 55.972 56.287 -0.086 0.000 1.115 40 K CB 0.479 32.924 32.500 -0.090 0.000 0.858 40 K HN 0.120 nan 8.250 nan 0.000 0.525 41 D N 1.333 121.679 120.400 -0.090 0.000 2.520 41 D HA 0.025 4.662 4.640 -0.004 0.000 0.243 41 D C 1.258 177.477 176.300 -0.136 0.000 1.160 41 D CA 1.442 55.382 54.000 -0.099 0.000 0.877 41 D CB 0.748 41.506 40.800 -0.069 0.000 1.150 41 D HN 0.436 nan 8.370 nan 0.000 0.494 42 G N 1.828 110.519 108.800 -0.182 0.000 2.213 42 G HA2 -0.358 3.599 3.960 -0.004 0.000 0.236 42 G HA3 -0.358 3.599 3.960 -0.004 0.000 0.236 42 G C 1.363 176.129 174.900 -0.224 0.000 0.991 42 G CA 0.705 45.650 45.100 -0.259 0.000 0.629 42 G HN 0.612 nan 8.290 nan 0.000 0.517 43 S N 1.371 116.972 115.700 -0.166 0.000 2.419 43 S HA -0.143 4.325 4.470 -0.004 0.000 0.235 43 S C 1.890 176.409 174.600 -0.134 0.000 1.019 43 S CA 1.902 60.021 58.200 -0.136 0.000 0.982 43 S CB -0.365 62.769 63.200 -0.110 0.000 0.789 43 S HN 0.811 nan 8.310 nan 0.000 0.490 44 D N 2.171 122.478 120.400 -0.155 0.000 2.269 44 D HA -0.092 4.546 4.640 -0.004 0.000 0.208 44 D C 1.705 177.923 176.300 -0.137 0.000 0.963 44 D CA 1.315 55.230 54.000 -0.142 0.000 0.864 44 D CB -0.498 40.203 40.800 -0.164 0.000 0.936 44 D HN 0.646 nan 8.370 nan 0.000 0.505 45 V N -4.249 115.559 119.914 -0.176 0.000 3.427 45 V HA 0.578 4.695 4.120 -0.004 0.000 0.305 45 V C 1.372 177.385 176.094 -0.135 0.000 1.412 45 V CA 0.089 62.301 62.300 -0.147 0.000 1.086 45 V CB -0.208 31.495 31.823 -0.200 0.000 0.964 45 V HN 0.274 nan 8.190 nan 0.000 0.439 46 G N 0.494 109.212 108.800 -0.137 0.000 2.198 46 G HA2 -0.180 3.778 3.960 -0.004 0.000 0.260 46 G HA3 -0.180 3.778 3.960 -0.004 0.000 0.260 46 G C -0.095 174.729 174.900 -0.127 0.000 1.025 46 G CA 0.359 45.394 45.100 -0.109 0.000 0.769 46 G HN 1.020 nan 8.290 nan 0.000 0.507 47 V N -0.126 119.672 119.914 -0.195 0.000 2.656 47 V HA 0.511 4.629 4.120 -0.004 0.000 0.307 47 V C -0.190 175.782 176.094 -0.204 0.000 1.051 47 V CA -0.869 61.308 62.300 -0.205 0.000 0.893 47 V CB 2.060 33.697 31.823 -0.311 0.000 0.999 47 V HN 0.323 nan 8.190 nan 0.000 0.426 48 D N 3.983 124.290 120.400 -0.156 0.000 2.359 48 D HA 0.208 4.846 4.640 -0.004 0.000 0.250 48 D C 0.289 176.495 176.300 -0.157 0.000 1.264 48 D CA 0.272 54.186 54.000 -0.142 0.000 0.911 48 D CB 0.614 41.342 40.800 -0.119 0.000 1.056 48 D HN 0.487 nan 8.370 nan 0.000 0.499 49 L N 3.427 124.559 121.223 -0.151 0.000 2.965 49 L HA 0.142 4.480 4.340 -0.004 0.000 0.254 49 L C 0.901 177.779 176.870 0.013 0.000 1.220 49 L CA -0.382 54.400 54.840 -0.098 0.000 1.023 49 L CB -0.013 41.959 42.059 -0.145 0.000 1.355 49 L HN 0.379 nan 8.230 nan 0.000 0.545 50 T N -1.847 112.667 114.554 -0.068 0.000 2.898 50 T HA 0.602 4.950 4.350 -0.004 0.000 0.301 50 T C 0.658 175.263 174.700 -0.159 0.000 1.049 50 T CA 0.396 62.436 62.100 -0.100 0.000 1.095 50 T CB 1.929 70.730 68.868 -0.111 0.000 0.976 50 T HN 0.441 nan 8.240 nan 0.000 0.539 51 G N 0.124 108.769 108.800 -0.258 0.000 2.396 51 G HA2 0.463 4.421 3.960 -0.004 0.000 0.254 51 G HA3 0.463 4.421 3.960 -0.004 0.000 0.254 51 G C 0.205 174.705 174.900 -0.666 0.000 1.248 51 G CA 0.029 44.851 45.100 -0.463 0.000 1.033 51 G HN 2.629 nan 8.290 nan 0.000 0.502 52 G N -2.235 106.067 108.800 -0.830 0.000 2.741 52 G HA2 0.169 4.127 3.960 -0.004 0.000 0.222 52 G HA3 0.169 4.127 3.960 -0.004 0.000 0.222 52 G C -0.229 174.444 174.900 -0.379 0.000 1.364 52 G CA 0.483 45.020 45.100 -0.939 0.000 0.866 52 G HN 1.738 nan 8.290 nan 0.000 0.555 53 W N -0.743 120.412 121.300 -0.242 0.000 2.666 53 W HA 0.603 5.261 4.660 -0.003 0.000 0.334 53 W C -0.413 176.010 176.519 -0.159 0.000 1.051 53 W CA -1.480 55.774 57.345 -0.151 0.000 1.224 53 W CB 0.960 30.447 29.460 0.045 0.000 1.405 53 W HN 0.468 nan 8.180 nan 0.000 0.513 54 Y N 1.436 121.895 120.300 0.264 0.000 2.497 54 Y HA -0.097 4.451 4.550 -0.004 0.000 0.334 54 Y C 1.656 177.687 175.900 0.218 0.000 1.199 54 Y CA 0.399 58.606 58.100 0.178 0.000 1.425 54 Y CB 0.243 38.805 38.460 0.171 0.000 1.291 54 Y HN 0.432 nan 8.280 nan 0.000 0.562 55 D N 1.450 122.085 120.400 0.392 0.000 2.078 55 D HA -0.082 4.556 4.640 -0.004 0.000 0.193 55 D C 1.049 177.540 176.300 0.319 0.000 0.990 55 D CA 2.049 56.278 54.000 0.381 0.000 0.827 55 D CB 0.306 41.423 40.800 0.528 0.000 0.975 55 D HN 0.630 nan 8.370 nan 0.000 0.451 56 A N -1.427 121.552 122.820 0.264 0.000 2.841 56 A HA 0.589 4.907 4.320 -0.004 0.000 0.188 56 A C 1.488 179.136 177.584 0.107 0.000 1.149 56 A CA 0.169 52.333 52.037 0.211 0.000 1.384 56 A CB -0.284 18.823 19.000 0.179 0.000 1.874 56 A HN 0.153 nan 8.150 nan 0.000 0.643 57 G N 0.677 109.485 108.800 0.013 0.000 3.233 57 G HA2 0.369 4.326 3.960 -0.004 0.000 0.227 57 G HA3 0.369 4.326 3.960 -0.004 0.000 0.227 57 G C -0.031 174.496 174.900 -0.622 0.000 1.175 57 G CA 0.921 45.842 45.100 -0.297 0.000 0.781 57 G HN 0.717 nan 8.290 nan 0.000 0.542 58 D N -1.629 118.495 120.400 -0.460 0.000 2.666 58 D HA 0.291 4.929 4.640 -0.004 0.000 0.252 58 D C -0.221 175.642 176.300 -0.728 0.000 1.143 58 D CA -0.960 52.683 54.000 -0.595 0.000 1.096 58 D CB 0.496 41.204 40.800 -0.154 0.000 1.260 58 D HN 0.180 nan 8.370 nan 0.000 0.633 59 H N -1.662 117.305 119.070 -0.171 0.000 2.662 59 H HA 0.405 4.958 4.556 -0.004 0.000 0.268 59 H C -0.402 174.943 175.328 0.030 0.000 1.152 59 H CA -0.481 55.359 56.048 -0.346 0.000 1.072 59 H CB 0.904 30.296 29.762 -0.617 0.000 1.660 59 H HN -0.044 nan 8.280 nan 0.000 0.584 60 V N 1.337 121.272 119.914 0.036 0.000 2.732 60 V HA 0.096 4.214 4.120 -0.004 0.000 0.297 60 V C 0.322 176.336 176.094 -0.133 0.000 1.060 60 V CA -0.383 61.786 62.300 -0.218 0.000 1.038 60 V CB 1.523 32.869 31.823 -0.796 0.000 1.003 60 V HN 0.300 nan 8.190 nan 0.000 0.481 61 K N 3.685 123.973 120.400 -0.186 0.000 2.347 61 K HA 0.448 4.766 4.320 -0.004 0.000 0.262 61 K C -1.365 175.214 176.600 -0.035 0.000 1.052 61 K CA -0.061 56.199 56.287 -0.044 0.000 0.946 61 K CB 0.615 33.067 32.500 -0.079 0.000 1.220 61 K HN 0.424 nan 8.250 nan 0.000 0.450 62 F N 2.282 122.349 119.950 0.196 0.000 2.313 62 F HA 0.236 4.761 4.527 -0.004 0.000 0.369 62 F C 1.217 177.160 175.800 0.238 0.000 1.109 62 F CA -0.696 57.418 58.000 0.189 0.000 1.132 62 F CB 0.604 39.632 39.000 0.046 0.000 1.291 62 F HN 0.537 nan 8.300 nan 0.000 0.496 63 N N 1.831 120.859 118.700 0.546 0.000 2.289 63 N HA -0.191 4.547 4.740 -0.004 0.000 0.184 63 N C 1.884 177.625 175.510 0.385 0.000 1.016 63 N CA 0.467 53.854 53.050 0.561 0.000 0.872 63 N CB 0.150 38.992 38.487 0.592 0.000 0.973 63 N HN 0.447 nan 8.380 nan 0.000 0.433 64 L N 2.597 124.013 121.223 0.322 0.000 1.988 64 L HA -0.020 4.317 4.340 -0.004 0.000 0.207 64 L C -0.999 176.001 176.870 0.216 0.000 1.071 64 L CA 1.935 56.904 54.840 0.216 0.000 0.744 64 L CB -1.248 40.941 42.059 0.217 0.000 0.893 64 L HN 0.045 nan 8.230 nan 0.000 0.433 65 P HA -0.174 nan 4.420 nan 0.000 0.222 65 P C 2.025 179.541 177.300 0.360 0.000 1.153 65 P CA 1.484 64.619 63.100 0.059 0.000 0.798 65 P CB -0.163 31.178 31.700 -0.599 0.000 0.796 66 M N 0.899 120.734 119.600 0.392 0.000 2.086 66 M HA -0.123 4.355 4.480 -0.004 0.000 0.261 66 M C 2.171 178.900 176.300 0.714 0.000 1.067 66 M CA 2.488 58.162 55.300 0.624 0.000 1.116 66 M CB -0.337 32.669 32.600 0.676 0.000 1.348 66 M HN 0.005 nan 8.290 nan 0.000 0.407 67 S N -0.720 115.281 115.700 0.502 0.000 2.406 67 S HA -0.188 4.279 4.470 -0.004 0.000 0.228 67 S C 1.798 176.592 174.600 0.322 0.000 1.020 67 S CA 0.867 59.189 58.200 0.204 0.000 0.965 67 S CB -1.086 61.893 63.200 -0.369 0.000 0.798 67 S HN 0.686 nan 8.310 nan 0.000 0.488 68 Y N 3.049 123.522 120.300 0.287 0.000 2.181 68 Y HA -0.136 4.412 4.550 -0.004 0.000 0.288 68 Y C 2.398 178.514 175.900 0.360 0.000 1.146 68 Y CA 2.001 60.295 58.100 0.324 0.000 1.164 68 Y CB -1.095 37.560 38.460 0.325 0.000 0.982 68 Y HN 0.239 nan 8.280 nan 0.000 0.515 69 T N 0.103 114.900 114.554 0.405 0.000 2.622 69 T HA -0.230 4.118 4.350 -0.004 0.000 0.266 69 T C 2.102 176.922 174.700 0.199 0.000 1.047 69 T CA 2.398 64.668 62.100 0.283 0.000 1.159 69 T CB -0.735 68.404 68.868 0.452 0.000 0.863 69 T HN 0.620 nan 8.240 nan 0.000 0.422 70 S N 2.060 117.992 115.700 0.387 0.000 2.399 70 S HA 0.004 4.472 4.470 -0.004 0.000 0.231 70 S C 2.412 177.087 174.600 0.125 0.000 1.022 70 S CA 0.930 59.312 58.200 0.305 0.000 0.983 70 S CB -0.659 62.754 63.200 0.356 0.000 0.803 70 S HN 0.520 nan 8.310 nan 0.000 0.480 71 A N 2.368 125.245 122.820 0.095 0.000 1.902 71 A HA 0.050 4.368 4.320 -0.004 0.000 0.217 71 A C 2.333 179.948 177.584 0.051 0.000 1.181 71 A CA 1.677 53.686 52.037 -0.047 0.000 0.623 71 A CB -0.634 18.434 19.000 0.113 0.000 0.818 71 A HN 0.460 nan 8.150 nan 0.000 0.443 72 M N -0.461 119.207 119.600 0.113 0.000 2.175 72 M HA -0.017 4.461 4.480 -0.004 0.000 0.264 72 M C 2.138 178.507 176.300 0.114 0.000 1.063 72 M CA 1.155 56.578 55.300 0.204 0.000 1.119 72 M CB -1.280 31.271 32.600 -0.082 0.000 1.377 72 M HN 0.396 nan 8.290 nan 0.000 0.415 73 L N -0.382 120.859 121.223 0.030 0.000 2.056 73 L HA -0.147 4.191 4.340 -0.004 0.000 0.207 73 L C 2.723 179.606 176.870 0.021 0.000 1.078 73 L CA 1.145 55.981 54.840 -0.008 0.000 0.749 73 L CB -0.919 41.123 42.059 -0.028 0.000 0.901 73 L HN 0.249 nan 8.230 nan 0.000 0.433 74 A N -0.661 122.173 122.820 0.024 0.000 1.933 74 A HA -0.260 4.058 4.320 -0.004 0.000 0.218 74 A C 2.039 179.709 177.584 0.144 0.000 1.175 74 A CA 1.312 53.348 52.037 -0.002 0.000 0.628 74 A CB -0.948 17.966 19.000 -0.143 0.000 0.814 74 A HN 0.631 nan 8.150 nan 0.000 0.444 75 W N 1.096 122.383 121.300 -0.023 0.000 2.363 75 W HA -0.154 4.504 4.660 -0.004 0.000 0.296 75 W C 2.614 179.434 176.519 0.501 0.000 1.212 75 W CA 1.276 58.816 57.345 0.325 0.000 1.260 75 W CB -0.887 28.904 29.460 0.552 0.000 1.131 75 W HN 0.347 nan 8.180 nan 0.000 0.530 76 S N 0.030 115.967 115.700 0.395 0.000 2.356 76 S HA -0.213 4.255 4.470 -0.004 0.000 0.223 76 S C 1.986 176.810 174.600 0.372 0.000 1.032 76 S CA 1.565 59.937 58.200 0.286 0.000 1.005 76 S CB -0.787 62.438 63.200 0.041 0.000 0.867 76 S HN 0.175 nan 8.310 nan 0.000 0.449 77 L N 0.799 122.132 121.223 0.184 0.000 2.131 77 L HA 0.010 4.348 4.340 -0.004 0.000 0.210 77 L C 1.998 179.017 176.870 0.247 0.000 1.092 77 L CA 2.030 56.906 54.840 0.060 0.000 0.759 77 L CB -1.167 40.786 42.059 -0.176 0.000 0.903 77 L HN 0.597 nan 8.230 nan 0.000 0.435 78 Y N -0.112 120.328 120.300 0.234 0.000 2.200 78 Y HA -0.164 4.384 4.550 -0.004 0.000 0.290 78 Y C 2.321 178.404 175.900 0.305 0.000 1.137 78 Y CA 1.863 60.138 58.100 0.292 0.000 1.163 78 Y CB 0.097 38.833 38.460 0.459 0.000 0.988 78 Y HN 0.241 nan 8.280 nan 0.000 0.518 79 E N -0.225 120.200 120.200 0.376 0.000 2.112 79 E HA -0.101 4.247 4.350 -0.004 0.000 0.190 79 E C 0.164 176.848 176.600 0.140 0.000 0.979 79 E CA 1.182 57.700 56.400 0.196 0.000 0.814 79 E CB -0.003 29.862 29.700 0.275 0.000 0.762 79 E HN 0.601 nan 8.360 nan 0.000 0.460 80 D N 0.318 120.858 120.400 0.232 0.000 2.945 80 D HA 0.052 4.690 4.640 -0.004 0.000 0.366 80 D C 0.974 177.444 176.300 0.284 0.000 1.352 80 D CA -0.087 54.038 54.000 0.208 0.000 0.810 80 D CB 0.749 41.657 40.800 0.179 0.000 1.170 80 D HN 0.026 nan 8.370 nan 0.000 0.461 81 K N 1.475 122.017 120.400 0.236 0.000 2.113 81 K HA -0.196 4.122 4.320 -0.004 0.000 0.208 81 K C 1.569 178.294 176.600 0.208 0.000 1.047 81 K CA 1.769 58.201 56.287 0.242 0.000 0.928 81 K CB 0.256 32.828 32.500 0.120 0.000 0.716 81 K HN 0.103 nan 8.250 nan 0.000 0.446 82 D N 0.348 120.830 120.400 0.137 0.000 2.182 82 D HA -0.190 4.448 4.640 -0.004 0.000 0.201 82 D C 1.640 178.015 176.300 0.125 0.000 0.986 82 D CA 1.447 55.513 54.000 0.109 0.000 0.847 82 D CB -0.267 40.577 40.800 0.073 0.000 0.942 82 D HN 0.310 nan 8.370 nan 0.000 0.467 83 A N -0.137 122.748 122.820 0.109 0.000 1.897 83 A HA -0.100 4.218 4.320 -0.004 0.000 0.215 83 A C 2.102 179.682 177.584 -0.006 0.000 1.181 83 A CA 0.922 53.019 52.037 0.100 0.000 0.620 83 A CB -1.011 17.975 19.000 -0.022 0.000 0.821 83 A HN 0.234 nan 8.150 nan 0.000 0.443 84 Y N 0.740 121.099 120.300 0.098 0.000 2.163 84 Y HA -0.179 4.369 4.550 -0.004 0.000 0.288 84 Y C 2.309 178.236 175.900 0.047 0.000 1.136 84 Y CA 1.505 59.632 58.100 0.044 0.000 1.147 84 Y CB -0.380 38.101 38.460 0.034 0.000 0.987 84 Y HN 0.293 nan 8.280 nan 0.000 0.509 85 D N 0.176 120.695 120.400 0.199 0.000 2.092 85 D HA -0.160 4.478 4.640 -0.004 0.000 0.193 85 D C 1.947 178.318 176.300 0.119 0.000 0.994 85 D CA 1.496 55.574 54.000 0.130 0.000 0.828 85 D CB -0.291 40.571 40.800 0.104 0.000 0.963 85 D HN 0.298 nan 8.370 nan 0.000 0.450 86 K N 0.453 120.942 120.400 0.147 0.000 2.097 86 K HA -0.069 4.249 4.320 -0.004 0.000 0.206 86 K C 2.099 178.813 176.600 0.189 0.000 1.049 86 K CA 1.343 57.738 56.287 0.181 0.000 0.933 86 K CB -0.076 32.563 32.500 0.231 0.000 0.717 86 K HN 0.131 nan 8.250 nan 0.000 0.442 87 S N -0.473 115.279 115.700 0.087 0.000 2.562 87 S HA 0.081 4.549 4.470 -0.004 0.000 0.221 87 S C 1.379 175.966 174.600 -0.021 0.000 0.975 87 S CA 0.347 58.455 58.200 -0.153 0.000 0.918 87 S CB 0.175 62.981 63.200 -0.655 0.000 0.772 87 S HN 0.422 nan 8.310 nan 0.000 0.531 88 G N 1.322 110.159 108.800 0.062 0.000 2.198 88 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.260 88 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.260 88 G C 0.576 175.579 174.900 0.173 0.000 1.025 88 G CA 0.432 45.593 45.100 0.102 0.000 0.769 88 G HN 0.509 nan 8.290 nan 0.000 0.507 89 Q N -0.606 119.310 119.800 0.193 0.000 2.282 89 Q HA 0.126 4.464 4.340 -0.004 0.000 0.206 89 Q C 2.328 178.501 176.000 0.289 0.000 0.878 89 Q CA 0.964 56.969 55.803 0.337 0.000 0.944 89 Q CB -0.189 28.712 28.738 0.272 0.000 1.100 89 Q HN 0.515 nan 8.270 nan 0.000 0.509 90 T N 1.636 116.300 114.554 0.184 0.000 2.653 90 T HA -0.232 4.116 4.350 -0.004 0.000 0.268 90 T C 1.764 176.422 174.700 -0.069 0.000 1.035 90 T CA 1.918 64.050 62.100 0.052 0.000 1.154 90 T CB -0.001 68.885 68.868 0.031 0.000 0.862 90 T HN 0.325 nan 8.240 nan 0.000 0.441 91 K N -0.007 120.304 120.400 -0.148 0.000 2.032 91 K HA -0.169 4.149 4.320 -0.004 0.000 0.209 91 K C 2.097 178.544 176.600 -0.256 0.000 1.048 91 K CA 1.635 57.755 56.287 -0.277 0.000 0.927 91 K CB -0.338 31.872 32.500 -0.483 0.000 0.712 91 K HN 0.485 nan 8.250 nan 0.000 0.441 92 Y N 0.547 120.860 120.300 0.022 0.000 2.181 92 Y HA -0.178 4.370 4.550 -0.003 0.000 0.288 92 Y C 2.341 178.262 175.900 0.035 0.000 1.146 92 Y CA 1.276 59.394 58.100 0.030 0.000 1.164 92 Y CB -0.193 38.291 38.460 0.041 0.000 0.982 92 Y HN 0.119 nan 8.280 nan 0.000 0.515 93 I N -0.431 120.219 120.570 0.133 0.000 2.439 93 I HA -0.280 3.888 4.170 -0.004 0.000 0.251 93 I C 2.024 178.148 176.117 0.012 0.000 1.139 93 I CA 1.239 62.556 61.300 0.029 0.000 1.438 93 I CB -0.029 37.848 38.000 -0.205 0.000 1.085 93 I HN 0.263 nan 8.210 nan 0.000 0.427 94 M N 0.089 119.664 119.600 -0.041 0.000 2.175 94 M HA -0.196 4.281 4.480 -0.004 0.000 0.264 94 M C 1.628 178.059 176.300 0.218 0.000 1.063 94 M CA 1.575 56.871 55.300 -0.008 0.000 1.119 94 M CB -0.490 31.976 32.600 -0.223 0.000 1.377 94 M HN 0.169 nan 8.290 nan 0.000 0.415 95 D N 0.275 120.761 120.400 0.144 0.000 2.144 95 D HA -0.094 4.544 4.640 -0.004 0.000 0.199 95 D C 1.993 178.435 176.300 0.236 0.000 0.984 95 D CA 1.545 55.648 54.000 0.171 0.000 0.834 95 D CB -0.532 40.333 40.800 0.109 0.000 0.955 95 D HN 0.423 nan 8.370 nan 0.000 0.465 96 G N 0.816 109.768 108.800 0.253 0.000 2.421 96 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.216 96 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.216 96 G C 1.809 176.919 174.900 0.350 0.000 1.171 96 G CA 0.337 45.673 45.100 0.394 0.000 0.775 96 G HN 0.264 nan 8.290 nan 0.000 0.543 97 I N 0.479 121.212 120.570 0.272 0.000 2.208 97 I HA -0.187 3.981 4.170 -0.004 0.000 0.245 97 I C 2.710 178.915 176.117 0.146 0.000 1.097 97 I CA 1.576 63.012 61.300 0.227 0.000 1.363 97 I CB -0.153 38.020 38.000 0.288 0.000 1.051 97 I HN 0.165 nan 8.210 nan 0.000 0.413 98 K N 0.393 120.903 120.400 0.183 0.000 2.148 98 K HA -0.225 4.093 4.320 -0.004 0.000 0.204 98 K C 2.234 178.767 176.600 -0.113 0.000 1.050 98 K CA 1.086 57.358 56.287 -0.026 0.000 0.942 98 K CB -0.231 32.165 32.500 -0.173 0.000 0.724 98 K HN 0.426 nan 8.250 nan 0.000 0.446 99 W N 1.258 122.414 121.300 -0.240 0.000 2.335 99 W HA -0.223 4.435 4.660 -0.003 0.000 0.311 99 W C 1.756 177.894 176.519 -0.635 0.000 1.213 99 W CA 2.060 59.177 57.345 -0.381 0.000 1.274 99 W CB -0.257 29.001 29.460 -0.337 0.000 1.148 99 W HN 0.216 nan 8.180 nan 0.000 0.498 100 A N 0.704 123.094 122.820 -0.717 0.000 1.872 100 A HA -0.214 4.104 4.320 -0.004 0.000 0.214 100 A C 1.819 178.845 177.584 -0.930 0.000 1.187 100 A CA 1.601 53.006 52.037 -1.053 0.000 0.614 100 A CB -1.180 17.166 19.000 -1.089 0.000 0.826 100 A HN 0.334 nan 8.150 nan 0.000 0.442 101 N N 0.306 118.759 118.700 -0.412 0.000 2.309 101 N HA -0.124 4.614 4.740 -0.004 0.000 0.182 101 N C 0.821 176.213 175.510 -0.196 0.000 1.018 101 N CA 1.351 54.312 53.050 -0.149 0.000 0.876 101 N CB -0.313 38.187 38.487 0.021 0.000 0.972 101 N HN 0.396 nan 8.380 nan 0.000 0.434 102 D N 0.060 120.307 120.400 -0.255 0.000 2.178 102 D HA -0.149 4.489 4.640 -0.004 0.000 0.201 102 D C 1.742 177.846 176.300 -0.326 0.000 0.980 102 D CA 0.626 54.472 54.000 -0.257 0.000 0.842 102 D CB -0.251 40.330 40.800 -0.364 0.000 0.948 102 D HN 0.356 nan 8.370 nan 0.000 0.472 103 Y N 0.574 120.517 120.300 -0.595 0.000 2.200 103 Y HA -0.190 4.358 4.550 -0.003 0.000 0.290 103 Y C 1.849 177.558 175.900 -0.318 0.000 1.137 103 Y CA 1.292 59.063 58.100 -0.549 0.000 1.163 103 Y CB -0.530 37.494 38.460 -0.727 0.000 0.988 103 Y HN -0.191 nan 8.280 nan 0.000 0.518 104 F N 0.251 120.030 119.950 -0.284 0.000 2.171 104 F HA -0.193 4.331 4.527 -0.004 0.000 0.300 104 F C 2.343 178.019 175.800 -0.207 0.000 1.090 104 F CA 1.110 58.976 58.000 -0.224 0.000 1.293 104 F CB -1.194 37.786 39.000 -0.034 0.000 1.013 104 F HN 0.094 nan 8.300 nan 0.000 0.486 105 I N 0.046 120.530 120.570 -0.144 0.000 2.179 105 I HA -0.323 3.845 4.170 -0.004 0.000 0.242 105 I C 2.344 178.278 176.117 -0.306 0.000 1.088 105 I CA 1.442 62.509 61.300 -0.388 0.000 1.357 105 I CB -0.450 37.270 38.000 -0.467 0.000 1.051 105 I HN 0.071 nan 8.210 nan 0.000 0.409 106 K N -0.049 120.191 120.400 -0.266 0.000 2.152 106 K HA -0.179 4.139 4.320 -0.004 0.000 0.206 106 K C 2.019 178.523 176.600 -0.161 0.000 1.048 106 K CA 1.402 57.562 56.287 -0.213 0.000 0.933 106 K CB -0.332 32.028 32.500 -0.233 0.000 0.721 106 K HN 0.407 nan 8.250 nan 0.000 0.447 107 C N 0.968 120.144 119.300 -0.206 0.000 2.491 107 C HA -0.017 4.441 4.460 -0.004 0.000 0.277 107 C C 1.165 176.259 174.990 0.173 0.000 1.455 107 C CA 0.087 59.046 59.018 -0.098 0.000 1.758 107 C CB -1.513 26.036 27.740 -0.319 0.000 1.745 107 C HN 0.414 nan 8.230 nan 0.000 0.558 108 N N 0.825 119.645 118.700 0.200 0.000 2.914 108 N HA 0.105 4.842 4.740 -0.004 0.000 0.304 108 N C -1.576 174.065 175.510 0.218 0.000 1.727 108 N CA -1.016 52.208 53.050 0.291 0.000 0.986 108 N CB 0.826 39.531 38.487 0.364 0.000 1.297 108 N HN 0.265 nan 8.380 nan 0.000 0.490 109 P HA -0.064 nan 4.420 nan 0.000 0.219 109 P C 0.352 177.722 177.300 0.117 0.000 1.146 109 P CA 1.217 64.392 63.100 0.126 0.000 0.808 109 P CB 0.403 32.177 31.700 0.122 0.000 0.779 110 T N -1.494 113.129 114.554 0.116 0.000 2.894 110 T HA 0.470 4.817 4.350 -0.004 0.000 0.309 110 T C -3.108 171.629 174.700 0.061 0.000 1.208 110 T CA -2.112 60.033 62.100 0.073 0.000 1.016 110 T CB 1.399 70.301 68.868 0.057 0.000 1.192 110 T HN -0.338 nan 8.240 nan 0.000 0.491 111 P HA 0.281 nan 4.420 nan 0.000 0.262 111 P C 0.818 178.127 177.300 0.015 0.000 1.182 111 P CA 1.389 64.495 63.100 0.010 0.000 0.761 111 P CB 0.259 31.953 31.700 -0.009 0.000 0.795 112 G N 1.285 110.094 108.800 0.014 0.000 2.176 112 G HA2 -0.185 3.772 3.960 -0.004 0.000 0.253 112 G HA3 -0.185 3.772 3.960 -0.004 0.000 0.253 112 G C -0.069 174.839 174.900 0.013 0.000 0.979 112 G CA -0.163 44.940 45.100 0.005 0.000 0.641 112 G HN 0.544 nan 8.290 nan 0.000 0.530 113 V N 0.404 120.338 119.914 0.035 0.000 2.487 113 V HA 0.700 4.818 4.120 -0.004 0.000 0.298 113 V C -0.817 175.322 176.094 0.075 0.000 1.028 113 V CA -0.958 61.343 62.300 0.002 0.000 0.860 113 V CB 1.850 33.660 31.823 -0.021 0.000 0.991 113 V HN 0.400 nan 8.190 nan 0.000 0.427 114 Y N 5.062 125.271 120.300 -0.151 0.000 2.331 114 Y HA 0.581 5.128 4.550 -0.004 0.000 0.326 114 Y C -1.212 174.618 175.900 -0.117 0.000 1.020 114 Y CA -1.363 56.694 58.100 -0.073 0.000 1.136 114 Y CB 1.404 39.864 38.460 -0.001 0.000 1.157 114 Y HN 0.608 nan 8.280 nan 0.000 0.444 115 Y N 6.770 126.788 120.300 -0.470 0.000 2.365 115 Y HA 0.154 4.701 4.550 -0.004 0.000 0.340 115 Y C 0.337 175.826 175.900 -0.684 0.000 1.016 115 Y CA -0.032 57.833 58.100 -0.391 0.000 1.196 115 Y CB 0.461 38.747 38.460 -0.290 0.000 1.167 115 Y HN 0.696 nan 8.280 nan 0.000 0.509 116 Y N -0.065 120.089 120.300 -0.245 0.000 2.467 116 Y HA 0.435 4.982 4.550 -0.004 0.000 0.250 116 Y C 0.027 176.069 175.900 0.236 0.000 1.155 116 Y CA -0.509 57.561 58.100 -0.051 0.000 1.249 116 Y CB 0.393 38.981 38.460 0.214 0.000 1.146 116 Y HN 0.545 nan 8.280 nan 0.000 0.524 117 Q N 0.685 120.414 119.800 -0.117 0.000 2.503 117 Q HA 0.569 4.907 4.340 -0.004 0.000 0.268 117 Q C -2.452 173.588 176.000 0.068 0.000 0.982 117 Q CA -0.775 55.038 55.803 0.017 0.000 0.907 117 Q CB 2.654 31.345 28.738 -0.077 0.000 1.467 117 Q HN 0.083 nan 8.270 nan 0.000 0.394 118 V N 2.467 122.411 119.914 0.049 0.000 2.482 118 V HA 0.918 5.036 4.120 -0.004 0.000 0.295 118 V C 0.029 176.104 176.094 -0.031 0.000 1.026 118 V CA 0.363 62.669 62.300 0.009 0.000 0.856 118 V CB 1.151 32.980 31.823 0.010 0.000 1.001 118 V HN 1.028 nan 8.190 nan 0.000 0.424 119 G N 3.793 112.595 108.800 0.004 0.000 2.576 119 G HA2 0.108 4.066 3.960 -0.004 0.000 0.686 119 G HA3 0.108 4.066 3.960 -0.004 0.000 0.686 119 G C -1.400 173.515 174.900 0.025 0.000 1.242 119 G CA -0.498 44.586 45.100 -0.028 0.000 0.819 119 G HN 0.903 nan 8.290 nan 0.000 0.655 120 D N 0.073 120.476 120.400 0.005 0.000 2.344 120 D HA 0.595 5.233 4.640 -0.004 0.000 0.239 120 D C 1.520 177.728 176.300 -0.152 0.000 1.064 120 D CA 0.784 54.791 54.000 0.011 0.000 0.829 120 D CB 1.018 41.873 40.800 0.093 0.000 1.129 120 D HN 0.740 nan 8.370 nan 0.000 0.506 121 G N 3.077 111.708 108.800 -0.281 0.000 2.529 121 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.219 121 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.219 121 G C 1.368 176.014 174.900 -0.423 0.000 1.177 121 G CA 0.917 45.592 45.100 -0.708 0.000 0.773 121 G HN 0.629 nan 8.290 nan 0.000 0.573 122 G N 0.748 109.524 108.800 -0.041 0.000 2.480 122 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.216 122 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.216 122 G C 1.851 176.791 174.900 0.067 0.000 1.200 122 G CA 1.303 46.445 45.100 0.069 0.000 0.782 122 G HN 0.512 nan 8.290 nan 0.000 0.554 123 K N 0.088 120.515 120.400 0.045 0.000 2.057 123 K HA -0.040 4.277 4.320 -0.004 0.000 0.206 123 K C 2.193 178.848 176.600 0.091 0.000 1.050 123 K CA 1.267 57.593 56.287 0.064 0.000 0.935 123 K CB -0.198 32.322 32.500 0.033 0.000 0.715 123 K HN 0.353 nan 8.250 nan 0.000 0.439 124 D N 0.533 120.960 120.400 0.044 0.000 2.117 124 D HA -0.155 4.483 4.640 -0.004 0.000 0.197 124 D C 1.568 178.043 176.300 0.292 0.000 0.987 124 D CA 1.240 55.314 54.000 0.123 0.000 0.829 124 D CB 0.112 40.934 40.800 0.037 0.000 0.961 124 D HN 0.363 nan 8.370 nan 0.000 0.460 125 H N -1.162 117.961 119.070 0.088 0.000 2.547 125 H HA 0.032 4.586 4.556 -0.004 0.000 0.272 125 H C 1.907 177.349 175.328 0.191 0.000 0.989 125 H CA 0.645 56.768 56.048 0.124 0.000 1.214 125 H CB 0.209 30.043 29.762 0.120 0.000 1.389 125 H HN 0.180 nan 8.280 nan 0.000 0.577 126 S N -0.355 115.535 115.700 0.318 0.000 2.561 126 S HA -0.101 4.367 4.470 -0.004 0.000 0.225 126 S C 0.216 175.027 174.600 0.353 0.000 0.977 126 S CA -0.158 58.210 58.200 0.280 0.000 0.926 126 S CB -0.157 63.173 63.200 0.217 0.000 0.769 126 S HN 0.403 nan 8.310 nan 0.000 0.533 127 W N 0.908 122.303 121.300 0.159 0.000 2.785 127 W HA 0.577 5.235 4.660 -0.003 0.000 0.333 127 W C -1.646 174.981 176.519 0.179 0.000 1.062 127 W CA -1.509 55.929 57.345 0.156 0.000 1.233 127 W CB 1.027 30.552 29.460 0.107 0.000 1.413 127 W HN 0.156 nan 8.180 nan 0.000 0.489 128 W N 8.237 129.177 121.300 -0.600 0.000 2.363 128 W HA 0.572 5.230 4.660 -0.004 0.000 0.314 128 W C -0.692 175.180 176.519 -1.079 0.000 0.994 128 W CA -0.361 56.598 57.345 -0.643 0.000 1.449 128 W CB 0.936 30.188 29.460 -0.346 0.000 1.248 128 W HN 0.736 nan 8.180 nan 0.000 0.409 129 G N 5.565 113.393 108.800 -1.620 0.000 2.550 129 G HA2 0.443 4.401 3.960 -0.004 0.000 0.293 129 G HA3 0.443 4.401 3.960 -0.004 0.000 0.293 129 G C -3.280 171.211 174.900 -0.682 0.000 1.402 129 G CA -0.911 43.397 45.100 -1.321 0.000 0.784 129 G HN -0.021 nan 8.290 nan 0.000 0.482 130 P HA 0.310 nan 4.420 nan 0.000 0.275 130 P C 0.946 178.236 177.300 -0.017 0.000 1.227 130 P CA 0.520 63.601 63.100 -0.032 0.000 0.781 130 P CB 1.726 33.444 31.700 0.031 0.000 0.906 131 A N 3.669 126.273 122.820 -0.360 0.000 1.927 131 A HA -0.252 4.066 4.320 -0.004 0.000 0.220 131 A C 1.917 179.346 177.584 -0.259 0.000 1.185 131 A CA 1.960 53.555 52.037 -0.736 0.000 0.639 131 A CB -1.299 17.251 19.000 -0.751 0.000 0.820 131 A HN 0.543 nan 8.150 nan 0.000 0.451 132 E N -0.712 119.436 120.200 -0.087 0.000 2.267 132 E HA -0.101 4.247 4.350 -0.004 0.000 0.197 132 E C 1.412 177.988 176.600 -0.041 0.000 0.998 132 E CA 1.382 57.764 56.400 -0.030 0.000 0.830 132 E CB -0.231 29.479 29.700 0.018 0.000 0.751 132 E HN 0.731 nan 8.360 nan 0.000 0.491 133 V N -2.664 117.244 119.914 -0.010 0.000 3.085 133 V HA 0.319 4.436 4.120 -0.004 0.000 0.345 133 V C 0.348 176.234 176.094 -0.346 0.000 1.397 133 V CA -0.459 61.785 62.300 -0.095 0.000 1.165 133 V CB -0.544 31.333 31.823 0.091 0.000 1.153 133 V HN 0.015 nan 8.190 nan 0.000 0.495 134 M N 1.675 121.043 119.600 -0.387 0.000 2.261 134 M HA 0.151 4.628 4.480 -0.004 0.000 0.350 134 M C 1.012 176.925 176.300 -0.644 0.000 1.343 134 M CA 0.742 55.617 55.300 -0.709 0.000 1.003 134 M CB 0.699 33.046 32.600 -0.422 0.000 1.848 134 M HN 0.336 nan 8.290 nan 0.000 0.456 135 Q N 2.266 121.591 119.800 -0.792 0.000 2.350 135 Q HA 0.180 4.518 4.340 -0.004 0.000 0.225 135 Q C 0.383 176.160 176.000 -0.371 0.000 0.878 135 Q CA 0.330 55.802 55.803 -0.551 0.000 0.935 135 Q CB 0.303 28.703 28.738 -0.564 0.000 1.099 135 Q HN 0.741 nan 8.270 nan 0.000 0.527 136 M N 0.283 119.659 119.600 -0.373 0.000 2.202 136 M HA 0.414 4.892 4.480 -0.004 0.000 0.316 136 M C 0.098 176.301 176.300 -0.162 0.000 1.138 136 M CA -0.138 55.030 55.300 -0.219 0.000 1.151 136 M CB -0.415 32.084 32.600 -0.169 0.000 1.422 136 M HN -0.069 nan 8.290 nan 0.000 0.471 137 E N 1.773 121.906 120.200 -0.111 0.000 2.398 137 E HA 0.308 4.656 4.350 -0.004 0.000 0.263 137 E C -0.675 175.874 176.600 -0.085 0.000 1.046 137 E CA -0.263 56.079 56.400 -0.096 0.000 0.908 137 E CB 0.084 29.740 29.700 -0.074 0.000 0.963 137 E HN 0.690 nan 8.360 nan 0.000 0.431 138 R N 2.858 123.301 120.500 -0.095 0.000 2.494 138 R HA 0.263 4.601 4.340 -0.004 0.000 0.284 138 R C -2.470 173.754 176.300 -0.127 0.000 1.525 138 R CA -1.561 54.489 56.100 -0.084 0.000 1.460 138 R CB 1.528 31.783 30.300 -0.075 0.000 1.134 138 R HN 0.533 nan 8.270 nan 0.000 0.592 139 P HA 0.065 nan 4.420 nan 0.000 0.272 139 P C -0.516 176.475 177.300 -0.515 0.000 1.223 139 P CA -0.106 62.778 63.100 -0.361 0.000 0.784 139 P CB 1.279 32.717 31.700 -0.436 0.000 0.923 140 S N 1.309 116.669 115.700 -0.566 0.000 2.578 140 S HA 0.627 5.095 4.470 -0.004 0.000 0.283 140 S C -0.432 173.785 174.600 -0.637 0.000 1.195 140 S CA -0.197 57.749 58.200 -0.423 0.000 1.050 140 S CB 0.165 63.169 63.200 -0.326 0.000 1.012 140 S HN 0.297 nan 8.310 nan 0.000 0.511 141 F N 1.603 121.509 119.950 -0.073 0.000 2.556 141 F HA 0.552 5.076 4.527 -0.004 0.000 0.314 141 F C 0.126 175.801 175.800 -0.209 0.000 1.106 141 F CA -0.930 56.957 58.000 -0.189 0.000 0.911 141 F CB 1.887 40.583 39.000 -0.507 0.000 1.190 141 F HN 0.479 nan 8.300 nan 0.000 0.448 142 K N 0.944 121.423 120.400 0.131 0.000 2.444 142 K HA 0.937 5.254 4.320 -0.004 0.000 0.252 142 K C -1.579 175.175 176.600 0.257 0.000 0.993 142 K CA -1.042 55.235 56.287 -0.017 0.000 0.847 142 K CB 2.509 34.567 32.500 -0.737 0.000 1.340 142 K HN 0.433 nan 8.250 nan 0.000 0.446 143 V N -1.496 118.525 119.914 0.178 0.000 2.960 143 V HA 0.761 4.879 4.120 -0.004 0.000 0.315 143 V C -1.274 174.834 176.094 0.024 0.000 1.087 143 V CA -0.504 61.858 62.300 0.103 0.000 0.982 143 V CB 1.357 33.211 31.823 0.051 0.000 1.039 143 V HN 1.137 nan 8.190 nan 0.000 0.437 144 D N 1.365 121.765 120.400 -0.000 0.000 2.970 144 D HA 0.589 5.227 4.640 -0.004 0.000 0.344 144 D C 0.783 177.065 176.300 -0.031 0.000 1.365 144 D CA 0.011 54.001 54.000 -0.018 0.000 0.910 144 D CB 0.962 41.748 40.800 -0.023 0.000 1.445 144 D HN 0.794 nan 8.370 nan 0.000 0.532 145 A N -0.002 122.799 122.820 -0.032 0.000 1.908 145 A HA -0.112 4.206 4.320 -0.004 0.000 0.218 145 A C 2.001 179.563 177.584 -0.037 0.000 1.181 145 A CA 3.134 55.146 52.037 -0.041 0.000 0.627 145 A CB -1.272 17.708 19.000 -0.033 0.000 0.818 145 A HN 0.768 nan 8.150 nan 0.000 0.445 146 S N -1.699 113.988 115.700 -0.022 0.000 2.461 146 S HA 0.058 4.526 4.470 -0.004 0.000 0.228 146 S C 0.610 175.202 174.600 -0.013 0.000 1.005 146 S CA 0.626 58.817 58.200 -0.015 0.000 0.942 146 S CB 0.103 63.300 63.200 -0.004 0.000 0.776 146 S HN 0.276 nan 8.310 nan 0.000 0.514 147 K N 2.678 123.071 120.400 -0.011 0.000 2.675 147 K HA 0.453 4.771 4.320 -0.004 0.000 0.224 147 K C -3.149 173.436 176.600 -0.026 0.000 1.003 147 K CA -2.034 54.251 56.287 -0.003 0.000 1.034 147 K CB 1.900 34.421 32.500 0.034 0.000 1.218 147 K HN 0.261 nan 8.250 nan 0.000 0.507 148 P HA 0.262 nan 4.420 nan 0.000 0.276 148 P C -0.060 177.157 177.300 -0.138 0.000 1.244 148 P CA -0.367 62.663 63.100 -0.117 0.000 0.801 148 P CB 1.354 32.953 31.700 -0.169 0.000 1.006 149 G N 0.389 109.079 108.800 -0.182 0.000 3.948 149 G HA2 0.204 4.162 3.960 -0.004 0.000 0.300 149 G HA3 0.204 4.162 3.960 -0.004 0.000 0.300 149 G C 0.775 175.502 174.900 -0.288 0.000 1.318 149 G CA -0.142 44.819 45.100 -0.232 0.000 0.768 149 G HN 0.328 nan 8.290 nan 0.000 0.504 150 S N 0.851 116.326 115.700 -0.375 0.000 2.370 150 S HA -0.154 4.314 4.470 -0.004 0.000 0.226 150 S C 2.799 177.240 174.600 -0.264 0.000 1.033 150 S CA 1.745 59.694 58.200 -0.418 0.000 1.011 150 S CB 0.033 62.758 63.200 -0.793 0.000 0.852 150 S HN 0.788 nan 8.310 nan 0.000 0.457 151 A N 0.598 123.292 122.820 -0.210 0.000 1.877 151 A HA -0.038 4.279 4.320 -0.004 0.000 0.216 151 A C 2.341 179.828 177.584 -0.162 0.000 1.186 151 A CA 1.609 53.579 52.037 -0.112 0.000 0.620 151 A CB -1.028 17.925 19.000 -0.078 0.000 0.822 151 A HN 0.365 nan 8.150 nan 0.000 0.443 152 V N -0.846 118.876 119.914 -0.320 0.000 2.515 152 V HA -0.223 3.895 4.120 -0.004 0.000 0.250 152 V C 2.449 178.458 176.094 -0.142 0.000 1.058 152 V CA 2.263 64.444 62.300 -0.199 0.000 1.064 152 V CB -0.678 31.005 31.823 -0.233 0.000 0.675 152 V HN 0.692 nan 8.190 nan 0.000 0.461 153 C N 0.152 119.325 119.300 -0.212 0.000 2.446 153 C HA 0.017 4.475 4.460 -0.004 0.000 0.277 153 C C 3.023 177.864 174.990 -0.249 0.000 1.275 153 C CA 0.961 59.771 59.018 -0.347 0.000 1.727 153 C CB -1.287 26.284 27.740 -0.282 0.000 2.010 153 C HN 0.695 nan 8.230 nan 0.000 0.486 154 A N -0.490 122.255 122.820 -0.126 0.000 1.929 154 A HA -0.135 4.182 4.320 -0.004 0.000 0.216 154 A C 2.301 179.926 177.584 0.069 0.000 1.176 154 A CA 1.956 54.007 52.037 0.023 0.000 0.628 154 A CB -0.893 18.151 19.000 0.074 0.000 0.816 154 A HN 0.499 nan 8.150 nan 0.000 0.444 155 S N -0.708 115.024 115.700 0.054 0.000 2.382 155 S HA -0.143 4.325 4.470 -0.004 0.000 0.228 155 S C 2.014 176.596 174.600 -0.030 0.000 1.027 155 S CA 2.238 60.519 58.200 0.135 0.000 0.991 155 S CB -0.519 62.764 63.200 0.137 0.000 0.823 155 S HN 0.619 nan 8.310 nan 0.000 0.469 156 T N 1.822 116.243 114.554 -0.221 0.000 2.857 156 T HA 0.109 4.457 4.350 -0.004 0.000 0.266 156 T C 2.091 176.614 174.700 -0.294 0.000 1.048 156 T CA 1.123 62.951 62.100 -0.454 0.000 1.139 156 T CB -0.624 67.862 68.868 -0.636 0.000 0.874 156 T HN 0.507 nan 8.240 nan 0.000 0.455 157 A N 1.596 124.299 122.820 -0.195 0.000 1.908 157 A HA 0.113 4.431 4.320 -0.004 0.000 0.218 157 A C 2.639 180.140 177.584 -0.138 0.000 1.181 157 A CA 1.849 53.813 52.037 -0.121 0.000 0.627 157 A CB -1.093 17.909 19.000 0.003 0.000 0.818 157 A HN 0.504 nan 8.150 nan 0.000 0.445 158 A N -0.820 121.934 122.820 -0.109 0.000 1.902 158 A HA -0.099 4.219 4.320 -0.004 0.000 0.217 158 A C 2.488 179.856 177.584 -0.360 0.000 1.181 158 A CA 2.182 54.076 52.037 -0.239 0.000 0.623 158 A CB -0.969 17.902 19.000 -0.215 0.000 0.818 158 A HN 0.600 nan 8.150 nan 0.000 0.443 159 S N -0.436 115.140 115.700 -0.206 0.000 2.356 159 S HA -0.117 4.351 4.470 -0.004 0.000 0.223 159 S C 1.965 176.475 174.600 -0.151 0.000 1.032 159 S CA 1.538 59.645 58.200 -0.154 0.000 1.005 159 S CB -0.494 62.688 63.200 -0.029 0.000 0.867 159 S HN 0.478 nan 8.310 nan 0.000 0.449 160 L N 0.981 122.127 121.223 -0.128 0.000 2.046 160 L HA -0.048 4.290 4.340 -0.004 0.000 0.208 160 L C 2.972 179.735 176.870 -0.177 0.000 1.077 160 L CA 1.273 56.039 54.840 -0.124 0.000 0.747 160 L CB -0.658 41.340 42.059 -0.101 0.000 0.896 160 L HN 0.435 nan 8.230 nan 0.000 0.432 161 A N -0.014 122.686 122.820 -0.201 0.000 1.898 161 A HA -0.193 4.125 4.320 -0.004 0.000 0.216 161 A C 2.523 179.996 177.584 -0.186 0.000 1.181 161 A CA 1.832 53.760 52.037 -0.182 0.000 0.620 161 A CB -0.665 18.230 19.000 -0.175 0.000 0.819 161 A HN 0.512 nan 8.150 nan 0.000 0.442 162 S N 0.210 115.659 115.700 -0.418 0.000 2.383 162 S HA 0.064 4.532 4.470 -0.004 0.000 0.227 162 S C 2.078 176.504 174.600 -0.290 0.000 1.026 162 S CA 1.219 59.000 58.200 -0.698 0.000 0.981 162 S CB -0.628 61.640 63.200 -1.553 0.000 0.818 162 S HN 0.844 nan 8.310 nan 0.000 0.472 163 A N 2.261 124.983 122.820 -0.163 0.000 1.902 163 A HA 0.300 4.618 4.320 -0.004 0.000 0.217 163 A C 2.557 180.227 177.584 0.144 0.000 1.181 163 A CA 1.719 53.797 52.037 0.067 0.000 0.623 163 A CB -1.506 17.514 19.000 0.034 0.000 0.818 163 A HN 0.854 nan 8.150 nan 0.000 0.443 164 A N -0.460 122.351 122.820 -0.015 0.000 1.908 164 A HA -0.034 4.284 4.320 -0.004 0.000 0.218 164 A C 2.231 179.864 177.584 0.082 0.000 1.181 164 A CA 1.856 53.896 52.037 0.004 0.000 0.627 164 A CB -1.002 17.951 19.000 -0.079 0.000 0.818 164 A HN 0.403 nan 8.150 nan 0.000 0.445 165 V N 0.242 120.192 119.914 0.061 0.000 2.287 165 V HA -0.262 3.855 4.120 -0.004 0.000 0.248 165 V C 2.658 178.849 176.094 0.163 0.000 1.053 165 V CA 2.190 64.558 62.300 0.112 0.000 1.027 165 V CB -0.915 30.988 31.823 0.135 0.000 0.646 165 V HN 0.651 nan 8.190 nan 0.000 0.447 166 V N -4.135 115.872 119.914 0.154 0.000 3.306 166 V HA 0.065 4.183 4.120 -0.004 0.000 0.264 166 V C 1.924 178.008 176.094 -0.016 0.000 1.149 166 V CA 1.266 63.622 62.300 0.093 0.000 1.143 166 V CB -0.732 31.113 31.823 0.038 0.000 0.767 166 V HN 0.375 nan 8.190 nan 0.000 0.476 167 F N 0.378 120.373 119.950 0.075 0.000 2.746 167 F HA 0.350 4.875 4.527 -0.004 0.000 0.297 167 F C 2.249 178.098 175.800 0.081 0.000 1.113 167 F CA 0.614 58.671 58.000 0.096 0.000 1.367 167 F CB 0.141 39.251 39.000 0.185 0.000 1.111 167 F HN 0.020 nan 8.300 nan 0.000 0.590 168 K N -0.068 120.460 120.400 0.213 0.000 2.074 168 K HA -0.241 4.076 4.320 -0.004 0.000 0.209 168 K C 2.461 179.126 176.600 0.108 0.000 1.048 168 K CA 1.764 58.135 56.287 0.139 0.000 0.926 168 K CB -0.346 32.211 32.500 0.095 0.000 0.713 168 K HN 0.162 nan 8.250 nan 0.000 0.444 169 S N -0.313 115.437 115.700 0.084 0.000 2.383 169 S HA -0.113 4.355 4.470 -0.004 0.000 0.227 169 S C 1.877 176.512 174.600 0.058 0.000 1.026 169 S CA 1.854 60.089 58.200 0.058 0.000 0.981 169 S CB -0.228 62.996 63.200 0.039 0.000 0.818 169 S HN 0.572 nan 8.310 nan 0.000 0.472 170 S N -1.094 114.646 115.700 0.067 0.000 2.483 170 S HA 0.194 4.662 4.470 -0.004 0.000 0.221 170 S C 0.354 175.026 174.600 0.121 0.000 1.030 170 S CA 0.172 58.413 58.200 0.069 0.000 0.925 170 S CB 0.101 63.317 63.200 0.026 0.000 0.795 170 S HN 0.421 nan 8.310 nan 0.000 0.511 171 D N 1.772 122.292 120.400 0.199 0.000 2.621 171 D HA 0.317 4.955 4.640 -0.004 0.000 0.274 171 D C -2.154 174.267 176.300 0.202 0.000 1.215 171 D CA -1.888 52.239 54.000 0.212 0.000 0.810 171 D CB 1.661 42.644 40.800 0.304 0.000 1.248 171 D HN 0.064 nan 8.370 nan 0.000 0.517 172 P HA -0.136 nan 4.420 nan 0.000 0.218 172 P C 1.292 178.640 177.300 0.080 0.000 1.148 172 P CA 0.986 64.144 63.100 0.096 0.000 0.822 172 P CB 0.396 32.135 31.700 0.066 0.000 0.784 173 T N -1.132 113.474 114.554 0.086 0.000 2.777 173 T HA -0.166 4.181 4.350 -0.004 0.000 0.266 173 T C 1.761 176.515 174.700 0.090 0.000 1.040 173 T CA 1.058 63.201 62.100 0.071 0.000 1.141 173 T CB -1.094 67.813 68.868 0.065 0.000 0.868 173 T HN 0.132 nan 8.240 nan 0.000 0.444 174 Y N 1.670 121.950 120.300 -0.032 0.000 2.242 174 Y HA 0.001 4.549 4.550 -0.004 0.000 0.291 174 Y C 2.550 178.401 175.900 -0.081 0.000 1.137 174 Y CA 0.824 58.865 58.100 -0.098 0.000 1.181 174 Y CB -0.318 38.021 38.460 -0.202 0.000 0.989 174 Y HN 0.196 nan 8.280 nan 0.000 0.527 175 A N 0.396 123.208 122.820 -0.014 0.000 1.908 175 A HA -0.201 4.117 4.320 -0.004 0.000 0.218 175 A C 2.043 179.557 177.584 -0.117 0.000 1.181 175 A CA 1.919 53.913 52.037 -0.073 0.000 0.627 175 A CB -0.571 18.464 19.000 0.058 0.000 0.818 175 A HN 0.501 nan 8.150 nan 0.000 0.445 176 E N -0.204 119.960 120.200 -0.059 0.000 2.106 176 E HA -0.184 4.164 4.350 -0.004 0.000 0.192 176 E C 1.987 178.541 176.600 -0.076 0.000 0.984 176 E CA 1.514 57.882 56.400 -0.053 0.000 0.806 176 E CB -0.264 29.425 29.700 -0.017 0.000 0.750 176 E HN 0.576 nan 8.360 nan 0.000 0.458 177 K N 1.016 121.359 120.400 -0.095 0.000 2.032 177 K HA -0.103 4.215 4.320 -0.004 0.000 0.209 177 K C 2.179 178.730 176.600 -0.083 0.000 1.048 177 K CA 1.561 57.812 56.287 -0.060 0.000 0.927 177 K CB -0.800 31.661 32.500 -0.066 0.000 0.712 177 K HN 0.092 nan 8.250 nan 0.000 0.441 178 C N 0.248 119.357 119.300 -0.319 0.000 2.413 178 C HA -0.048 4.410 4.460 -0.004 0.000 0.276 178 C C 2.574 177.480 174.990 -0.140 0.000 1.248 178 C CA 0.807 59.648 59.018 -0.295 0.000 1.742 178 C CB -0.884 26.579 27.740 -0.462 0.000 2.017 178 C HN 0.505 nan 8.230 nan 0.000 0.481 179 I N 0.765 121.254 120.570 -0.135 0.000 2.226 179 I HA -0.204 3.964 4.170 -0.004 0.000 0.245 179 I C 2.540 178.605 176.117 -0.087 0.000 1.100 179 I CA 1.523 62.756 61.300 -0.111 0.000 1.374 179 I CB -0.480 37.463 38.000 -0.094 0.000 1.057 179 I HN 0.278 nan 8.210 nan 0.000 0.413 180 S N -0.272 115.378 115.700 -0.083 0.000 2.365 180 S HA -0.269 4.198 4.470 -0.004 0.000 0.225 180 S C 1.918 176.398 174.600 -0.199 0.000 1.039 180 S CA 1.671 59.790 58.200 -0.136 0.000 1.033 180 S CB -0.521 62.574 63.200 -0.175 0.000 0.887 180 S HN 0.507 nan 8.310 nan 0.000 0.447 181 H N 1.016 120.040 119.070 -0.076 0.000 2.395 181 H HA 0.220 4.774 4.556 -0.004 0.000 0.299 181 H C 2.316 177.596 175.328 -0.080 0.000 1.070 181 H CA 1.077 57.086 56.048 -0.065 0.000 1.356 181 H CB -0.371 29.352 29.762 -0.066 0.000 1.401 181 H HN 0.404 nan 8.280 nan 0.000 0.524 182 A N 1.283 124.098 122.820 -0.009 0.000 1.908 182 A HA -0.225 4.093 4.320 -0.004 0.000 0.218 182 A C 2.074 179.637 177.584 -0.035 0.000 1.181 182 A CA 1.771 53.768 52.037 -0.066 0.000 0.627 182 A CB -0.312 18.609 19.000 -0.131 0.000 0.818 182 A HN 0.335 nan 8.150 nan 0.000 0.445 183 K N -0.459 119.920 120.400 -0.035 0.000 2.097 183 K HA -0.161 4.156 4.320 -0.004 0.000 0.206 183 K C 2.086 178.745 176.600 0.099 0.000 1.049 183 K CA 1.344 57.662 56.287 0.053 0.000 0.933 183 K CB -0.267 32.266 32.500 0.054 0.000 0.717 183 K HN 0.614 nan 8.250 nan 0.000 0.442 184 N N 1.088 119.797 118.700 0.016 0.000 2.142 184 N HA -0.124 4.614 4.740 -0.004 0.000 0.186 184 N C 1.848 177.357 175.510 -0.001 0.000 1.023 184 N CA 0.858 53.910 53.050 0.004 0.000 0.852 184 N CB 0.083 38.544 38.487 -0.043 0.000 0.998 184 N HN 0.104 nan 8.380 nan 0.000 0.424 185 L N -0.183 121.021 121.223 -0.032 0.000 2.093 185 L HA -0.123 4.215 4.340 -0.004 0.000 0.208 185 L C 2.375 179.209 176.870 -0.061 0.000 1.085 185 L CA 0.848 55.616 54.840 -0.120 0.000 0.755 185 L CB -0.575 41.324 42.059 -0.268 0.000 0.904 185 L HN 0.147 nan 8.230 nan 0.000 0.435 186 F N 1.426 121.318 119.950 -0.097 0.000 2.134 186 F HA -0.257 4.268 4.527 -0.004 0.000 0.299 186 F C 2.176 177.976 175.800 0.001 0.000 1.097 186 F CA 1.959 59.935 58.000 -0.039 0.000 1.264 186 F CB -0.208 38.797 39.000 0.008 0.000 1.001 186 F HN 0.113 nan 8.300 nan 0.000 0.479 187 D N -0.008 120.439 120.400 0.078 0.000 2.104 187 D HA -0.252 4.386 4.640 -0.004 0.000 0.194 187 D C 2.259 178.474 176.300 -0.141 0.000 0.994 187 D CA 2.065 56.056 54.000 -0.016 0.000 0.830 187 D CB -0.138 40.702 40.800 0.066 0.000 0.959 187 D HN 0.356 nan 8.370 nan 0.000 0.452 188 M N -0.026 119.501 119.600 -0.121 0.000 2.080 188 M HA -0.184 4.294 4.480 -0.004 0.000 0.260 188 M C 2.370 178.536 176.300 -0.224 0.000 1.068 188 M CA 1.793 57.009 55.300 -0.141 0.000 1.109 188 M CB -0.331 32.201 32.600 -0.113 0.000 1.342 188 M HN 0.128 nan 8.290 nan 0.000 0.405 189 A N -0.135 122.507 122.820 -0.297 0.000 1.898 189 A HA -0.213 4.104 4.320 -0.004 0.000 0.216 189 A C 1.796 179.110 177.584 -0.450 0.000 1.181 189 A CA 2.219 54.029 52.037 -0.379 0.000 0.620 189 A CB -0.822 17.961 19.000 -0.362 0.000 0.819 189 A HN 0.475 nan 8.150 nan 0.000 0.442 190 D N -0.635 119.433 120.400 -0.553 0.000 2.144 190 D HA -0.098 4.540 4.640 -0.004 0.000 0.200 190 D C 1.939 178.108 176.300 -0.219 0.000 0.978 190 D CA 1.387 55.119 54.000 -0.447 0.000 0.833 190 D CB -0.098 40.335 40.800 -0.612 0.000 0.961 190 D HN 0.448 nan 8.370 nan 0.000 0.470 191 K N -0.347 119.937 120.400 -0.194 0.000 2.103 191 K HA 0.053 4.370 4.320 -0.004 0.000 0.204 191 K C 2.035 178.554 176.600 -0.135 0.000 1.052 191 K CA 1.009 57.226 56.287 -0.117 0.000 0.945 191 K CB 0.011 32.458 32.500 -0.090 0.000 0.722 191 K HN 0.094 nan 8.250 nan 0.000 0.443 192 A N 1.187 123.885 122.820 -0.203 0.000 1.898 192 A HA -0.058 4.259 4.320 -0.004 0.000 0.214 192 A C 0.367 177.758 177.584 -0.322 0.000 1.183 192 A CA 0.615 52.514 52.037 -0.230 0.000 0.622 192 A CB -0.096 18.754 19.000 -0.249 0.000 0.824 192 A HN 0.240 nan 8.150 nan 0.000 0.444 193 K N -0.238 119.866 120.400 -0.493 0.000 3.311 193 K HA -0.148 4.169 4.320 -0.004 0.000 0.270 193 K C -0.277 175.691 176.600 -1.054 0.000 0.927 193 K CA 0.753 56.562 56.287 -0.797 0.000 0.706 193 K CB -1.693 30.691 32.500 -0.194 0.000 1.418 193 K HN 0.473 nan 8.250 nan 0.000 0.459 194 S N -0.459 114.551 115.700 -1.150 0.000 2.543 194 S HA 0.272 4.740 4.470 -0.004 0.000 0.274 194 S C -0.968 173.328 174.600 -0.507 0.000 1.149 194 S CA -0.883 56.911 58.200 -0.676 0.000 0.866 194 S CB 1.515 64.540 63.200 -0.292 0.000 1.111 194 S HN 0.198 nan 8.310 nan 0.000 0.457 195 D N 2.295 122.561 120.400 -0.224 0.000 2.402 195 D HA 0.314 4.952 4.640 -0.004 0.000 0.216 195 D C 1.663 177.967 176.300 0.008 0.000 1.128 195 D CA 0.470 54.425 54.000 -0.074 0.000 0.833 195 D CB 0.621 41.469 40.800 0.081 0.000 0.971 195 D HN 0.562 nan 8.370 nan 0.000 0.503 196 A N 0.582 123.381 122.820 -0.034 0.000 1.986 196 A HA -0.108 4.210 4.320 -0.004 0.000 0.220 196 A C 2.119 179.704 177.584 0.002 0.000 1.171 196 A CA 1.958 53.990 52.037 -0.007 0.000 0.640 196 A CB -0.533 18.454 19.000 -0.022 0.000 0.811 196 A HN 0.295 nan 8.150 nan 0.000 0.451 197 G N -3.198 105.595 108.800 -0.011 0.000 3.088 197 G HA2 0.212 4.170 3.960 -0.004 0.000 0.217 197 G HA3 0.212 4.170 3.960 -0.004 0.000 0.217 197 G C 0.281 175.180 174.900 -0.002 0.000 1.159 197 G CA 0.171 45.275 45.100 0.007 0.000 0.760 197 G HN 0.461 nan 8.290 nan 0.000 0.550 198 Y N 2.883 123.066 120.300 -0.194 0.000 2.691 198 Y HA 0.391 4.938 4.550 -0.004 0.000 0.338 198 Y C 1.291 177.138 175.900 -0.088 0.000 1.148 198 Y CA -0.365 57.529 58.100 -0.343 0.000 1.430 198 Y CB 0.505 38.779 38.460 -0.308 0.000 1.303 198 Y HN 0.061 nan 8.280 nan 0.000 0.499 199 T N -0.208 114.238 114.554 -0.180 0.000 2.958 199 T HA 0.246 4.594 4.350 -0.004 0.000 0.256 199 T C 1.732 176.327 174.700 -0.174 0.000 0.983 199 T CA 0.433 62.435 62.100 -0.162 0.000 0.924 199 T CB -0.073 68.769 68.868 -0.043 0.000 1.136 199 T HN 0.418 nan 8.240 nan 0.000 0.506 200 A N 1.426 124.163 122.820 -0.139 0.000 2.121 200 A HA 0.582 4.900 4.320 -0.004 0.000 0.218 200 A C 2.305 179.812 177.584 -0.129 0.000 1.154 200 A CA 1.146 52.932 52.037 -0.419 0.000 0.679 200 A CB -0.853 17.398 19.000 -1.247 0.000 0.795 200 A HN 0.765 nan 8.150 nan 0.000 0.458 201 A N 0.419 123.217 122.820 -0.038 0.000 2.307 201 A HA 0.382 4.699 4.320 -0.004 0.000 0.218 201 A C 1.150 178.763 177.584 0.049 0.000 1.228 201 A CA 0.486 52.631 52.037 0.181 0.000 0.857 201 A CB -0.820 18.268 19.000 0.146 0.000 0.897 201 A HN 0.741 nan 8.150 nan 0.000 0.495 202 S N -0.654 115.008 115.700 -0.064 0.000 2.544 202 S HA 0.395 4.862 4.470 -0.004 0.000 0.290 202 S C 1.244 175.697 174.600 -0.245 0.000 1.276 202 S CA 0.432 58.558 58.200 -0.123 0.000 1.075 202 S CB 0.546 63.684 63.200 -0.105 0.000 0.849 202 S HN 1.848 nan 8.310 nan 0.000 0.494 203 G N 2.588 111.177 108.800 -0.351 0.000 2.213 203 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.236 203 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.236 203 G C 0.260 174.612 174.900 -0.913 0.000 0.991 203 G CA 0.457 45.187 45.100 -0.615 0.000 0.629 203 G HN 0.791 nan 8.290 nan 0.000 0.517 204 Y N -1.998 118.119 120.300 -0.306 0.000 2.697 204 Y HA 0.512 5.060 4.550 -0.004 0.000 0.268 204 Y C 1.266 176.545 175.900 -1.035 0.000 1.092 204 Y CA 0.316 58.029 58.100 -0.646 0.000 1.304 204 Y CB 0.591 38.611 38.460 -0.733 0.000 1.446 204 Y HN 0.121 nan 8.280 nan 0.000 0.491 205 Y N 0.329 120.425 120.300 -0.339 0.000 2.614 205 Y HA 0.388 4.936 4.550 -0.004 0.000 0.296 205 Y C -0.015 175.963 175.900 0.130 0.000 0.942 205 Y CA -1.178 56.691 58.100 -0.384 0.000 1.111 205 Y CB 0.654 38.720 38.460 -0.658 0.000 1.182 205 Y HN -0.164 nan 8.280 nan 0.000 0.624 206 S N 0.652 116.471 115.700 0.198 0.000 2.549 206 S HA 0.074 4.541 4.470 -0.004 0.000 0.286 206 S C 0.516 175.390 174.600 0.457 0.000 1.314 206 S CA -0.068 58.273 58.200 0.235 0.000 1.062 206 S CB 0.765 64.007 63.200 0.071 0.000 0.865 206 S HN 0.428 nan 8.310 nan 0.000 0.498 207 S N 1.742 117.753 115.700 0.517 0.000 2.513 207 S HA 0.274 4.742 4.470 -0.004 0.000 0.276 207 S C 0.959 175.657 174.600 0.163 0.000 1.254 207 S CA -0.562 57.853 58.200 0.360 0.000 1.053 207 S CB 0.497 63.868 63.200 0.285 0.000 0.958 207 S HN 0.762 nan 8.310 nan 0.000 0.491 208 S N 2.432 118.155 115.700 0.038 0.000 2.554 208 S HA 0.370 4.838 4.470 -0.004 0.000 0.226 208 S C 0.004 174.559 174.600 -0.075 0.000 0.980 208 S CA 0.067 58.244 58.200 -0.039 0.000 0.939 208 S CB -0.355 62.768 63.200 -0.129 0.000 0.832 208 S HN 1.068 nan 8.310 nan 0.000 0.486 209 S N 0.344 116.012 115.700 -0.053 0.000 2.558 209 S HA 0.605 5.073 4.470 -0.004 0.000 0.277 209 S C -0.505 174.064 174.600 -0.053 0.000 1.143 209 S CA -0.762 57.362 58.200 -0.127 0.000 0.865 209 S CB 0.393 63.486 63.200 -0.179 0.000 1.102 209 S HN 0.621 nan 8.310 nan 0.000 0.454 210 F N -1.236 118.643 119.950 -0.119 0.000 2.876 210 F HA 0.486 5.011 4.527 -0.004 0.000 0.344 210 F C 1.048 176.733 175.800 -0.191 0.000 1.029 210 F CA -0.589 57.300 58.000 -0.185 0.000 1.154 210 F CB -0.258 38.578 39.000 -0.274 0.000 1.040 210 F HN 0.574 nan 8.300 nan 0.000 0.576 211 Y N 2.838 122.895 120.300 -0.406 0.000 2.352 211 Y HA -0.143 4.405 4.550 -0.004 0.000 0.292 211 Y C 2.306 178.274 175.900 0.114 0.000 1.136 211 Y CA 1.355 59.377 58.100 -0.130 0.000 1.227 211 Y CB -0.185 38.224 38.460 -0.084 0.000 0.991 211 Y HN 0.250 nan 8.280 nan 0.000 0.545 212 D N -0.139 120.303 120.400 0.070 0.000 2.117 212 D HA -0.181 4.457 4.640 -0.004 0.000 0.198 212 D C 1.008 177.371 176.300 0.106 0.000 0.982 212 D CA 1.632 55.553 54.000 -0.131 0.000 0.828 212 D CB -0.723 39.870 40.800 -0.344 0.000 0.967 212 D HN 0.346 nan 8.370 nan 0.000 0.464 213 D N 0.599 121.066 120.400 0.113 0.000 2.144 213 D HA -0.040 4.598 4.640 -0.004 0.000 0.199 213 D C 2.317 178.787 176.300 0.283 0.000 0.984 213 D CA 0.602 54.733 54.000 0.219 0.000 0.834 213 D CB -0.112 40.774 40.800 0.144 0.000 0.955 213 D HN 0.163 nan 8.370 nan 0.000 0.465 214 L N 0.427 121.748 121.223 0.163 0.000 2.017 214 L HA -0.183 4.155 4.340 -0.004 0.000 0.208 214 L C 2.383 179.508 176.870 0.424 0.000 1.073 214 L CA 0.983 55.881 54.840 0.097 0.000 0.745 214 L CB -0.336 41.366 42.059 -0.595 0.000 0.894 214 L HN 0.037 nan 8.230 nan 0.000 0.432 215 S N -1.037 114.992 115.700 0.547 0.000 2.356 215 S HA -0.226 4.242 4.470 -0.004 0.000 0.223 215 S C 1.565 176.449 174.600 0.474 0.000 1.032 215 S CA 1.275 59.891 58.200 0.694 0.000 1.005 215 S CB -0.452 63.300 63.200 0.921 0.000 0.867 215 S HN 0.555 nan 8.310 nan 0.000 0.449 216 W N 2.404 123.840 121.300 0.227 0.000 2.335 216 W HA -0.226 4.432 4.660 -0.004 0.000 0.311 216 W C 2.349 178.991 176.519 0.205 0.000 1.213 216 W CA 1.402 58.837 57.345 0.151 0.000 1.274 216 W CB -0.460 29.091 29.460 0.151 0.000 1.148 216 W HN 0.348 nan 8.180 nan 0.000 0.498 217 A N 1.003 123.984 122.820 0.268 0.000 1.873 217 A HA -0.068 4.249 4.320 -0.004 0.000 0.215 217 A C 2.155 179.678 177.584 -0.101 0.000 1.186 217 A CA 2.557 54.649 52.037 0.092 0.000 0.616 217 A CB -1.405 17.767 19.000 0.286 0.000 0.823 217 A HN 0.344 nan 8.150 nan 0.000 0.442 218 A N -0.564 122.256 122.820 -0.000 0.000 1.908 218 A HA -0.039 4.279 4.320 -0.004 0.000 0.218 218 A C 2.241 179.740 177.584 -0.141 0.000 1.181 218 A CA 1.864 53.806 52.037 -0.158 0.000 0.627 218 A CB -0.978 18.157 19.000 0.225 0.000 0.818 218 A HN 0.389 nan 8.150 nan 0.000 0.445 219 V N -2.212 117.616 119.914 -0.143 0.000 2.295 219 V HA -0.294 3.824 4.120 -0.004 0.000 0.246 219 V C 2.254 178.059 176.094 -0.482 0.000 1.049 219 V CA 1.964 64.077 62.300 -0.312 0.000 1.024 219 V CB -0.913 30.630 31.823 -0.466 0.000 0.648 219 V HN 0.812 nan 8.190 nan 0.000 0.447 220 W N -0.632 120.407 121.300 -0.436 0.000 2.418 220 W HA -0.024 4.634 4.660 -0.004 0.000 0.292 220 W C 2.298 178.560 176.519 -0.428 0.000 1.213 220 W CA 0.567 57.612 57.345 -0.499 0.000 1.283 220 W CB -0.269 28.814 29.460 -0.628 0.000 1.119 220 W HN 0.143 nan 8.180 nan 0.000 0.542 221 L N -0.927 120.109 121.223 -0.312 0.000 2.093 221 L HA -0.257 4.080 4.340 -0.004 0.000 0.208 221 L C 2.378 179.025 176.870 -0.371 0.000 1.085 221 L CA 1.187 55.690 54.840 -0.561 0.000 0.755 221 L CB -0.774 40.504 42.059 -1.301 0.000 0.904 221 L HN 0.083 nan 8.230 nan 0.000 0.435 222 Y N 0.462 120.579 120.300 -0.304 0.000 2.145 222 Y HA -0.233 4.315 4.550 -0.004 0.000 0.286 222 Y C 2.235 178.055 175.900 -0.134 0.000 1.145 222 Y CA 1.461 59.490 58.100 -0.117 0.000 1.148 222 Y CB -0.262 38.135 38.460 -0.105 0.000 0.981 222 Y HN 0.009 nan 8.280 nan 0.000 0.507 223 L N -0.384 120.625 121.223 -0.356 0.000 2.131 223 L HA -0.179 4.158 4.340 -0.004 0.000 0.210 223 L C 2.683 179.405 176.870 -0.246 0.000 1.092 223 L CA 1.133 55.738 54.840 -0.391 0.000 0.759 223 L CB -0.812 41.012 42.059 -0.392 0.000 0.903 223 L HN 0.347 nan 8.230 nan 0.000 0.435 224 A N -0.404 122.310 122.820 -0.176 0.000 1.930 224 A HA -0.134 4.184 4.320 -0.004 0.000 0.215 224 A C 2.316 179.827 177.584 -0.121 0.000 1.176 224 A CA 1.851 53.819 52.037 -0.116 0.000 0.632 224 A CB -0.510 18.422 19.000 -0.114 0.000 0.819 224 A HN 0.478 nan 8.150 nan 0.000 0.445 225 T N -5.327 109.141 114.554 -0.142 0.000 2.990 225 T HA 0.098 4.446 4.350 -0.004 0.000 0.249 225 T C 0.702 175.355 174.700 -0.078 0.000 1.039 225 T CA 0.622 62.681 62.100 -0.068 0.000 1.036 225 T CB -0.142 68.743 68.868 0.029 0.000 0.994 225 T HN 0.401 nan 8.240 nan 0.000 0.489 226 N N 1.704 120.269 118.700 -0.226 0.000 2.800 226 N HA -0.136 4.602 4.740 -0.004 0.000 0.250 226 N C -0.863 174.657 175.510 0.017 0.000 1.078 226 N CA 1.283 54.162 53.050 -0.285 0.000 0.804 226 N CB -1.431 36.958 38.487 -0.163 0.000 1.135 226 N HN 0.638 nan 8.380 nan 0.000 0.565 227 D N 0.391 120.889 120.400 0.162 0.000 2.380 227 D HA 0.328 4.966 4.640 -0.004 0.000 0.230 227 D C 0.828 177.318 176.300 0.317 0.000 1.154 227 D CA -0.130 53.995 54.000 0.209 0.000 0.859 227 D CB 0.730 41.636 40.800 0.177 0.000 1.045 227 D HN -0.033 nan 8.370 nan 0.000 0.495 228 S N 1.998 117.834 115.700 0.228 0.000 2.441 228 S HA -0.169 4.299 4.470 -0.004 0.000 0.242 228 S C 1.791 176.348 174.600 -0.072 0.000 1.018 228 S CA 1.329 59.564 58.200 0.058 0.000 0.988 228 S CB -0.007 63.198 63.200 0.009 0.000 0.778 228 S HN 0.634 nan 8.310 nan 0.000 0.498 229 T N 0.715 115.206 114.554 -0.104 0.000 2.699 229 T HA -0.154 4.194 4.350 -0.004 0.000 0.268 229 T C 1.325 175.863 174.700 -0.270 0.000 1.036 229 T CA 1.554 63.512 62.100 -0.237 0.000 1.147 229 T CB -0.407 68.230 68.868 -0.386 0.000 0.862 229 T HN 0.507 nan 8.240 nan 0.000 0.446 230 Y N 0.393 120.665 120.300 -0.047 0.000 2.314 230 Y HA 0.124 4.672 4.550 -0.004 0.000 0.293 230 Y C 2.089 177.895 175.900 -0.156 0.000 1.129 230 Y CA -0.024 58.014 58.100 -0.103 0.000 1.201 230 Y CB -0.636 37.753 38.460 -0.117 0.000 0.999 230 Y HN 0.104 nan 8.280 nan 0.000 0.541 231 L N 0.232 121.359 121.223 -0.160 0.000 2.056 231 L HA -0.179 4.159 4.340 -0.004 0.000 0.207 231 L C 1.656 178.384 176.870 -0.237 0.000 1.078 231 L CA 1.873 56.486 54.840 -0.379 0.000 0.749 231 L CB -0.737 40.804 42.059 -0.862 0.000 0.901 231 L HN 0.049 nan 8.230 nan 0.000 0.433 232 D N -0.292 119.987 120.400 -0.202 0.000 2.123 232 D HA -0.188 4.450 4.640 -0.004 0.000 0.196 232 D C 2.169 178.354 176.300 -0.191 0.000 0.992 232 D CA 1.246 55.143 54.000 -0.171 0.000 0.833 232 D CB -0.038 40.675 40.800 -0.144 0.000 0.954 232 D HN 0.366 nan 8.370 nan 0.000 0.455 233 K N 0.545 120.851 120.400 -0.156 0.000 2.026 233 K HA -0.078 4.240 4.320 -0.004 0.000 0.208 233 K C 2.178 178.525 176.600 -0.423 0.000 1.048 233 K CA 1.107 57.248 56.287 -0.243 0.000 0.929 233 K CB -0.183 32.393 32.500 0.127 0.000 0.713 233 K HN 0.031 nan 8.250 nan 0.000 0.439 234 A N 1.960 124.748 122.820 -0.054 0.000 1.903 234 A HA -0.262 4.056 4.320 -0.004 0.000 0.219 234 A C 1.945 179.504 177.584 -0.041 0.000 1.191 234 A CA 1.887 53.985 52.037 0.102 0.000 0.638 234 A CB -0.520 18.502 19.000 0.037 0.000 0.823 234 A HN 0.365 nan 8.150 nan 0.000 0.451 235 E N -0.069 120.040 120.200 -0.151 0.000 2.152 235 E HA -0.123 4.225 4.350 -0.004 0.000 0.192 235 E C 2.315 178.774 176.600 -0.234 0.000 0.983 235 E CA 1.138 57.454 56.400 -0.139 0.000 0.818 235 E CB -0.206 29.455 29.700 -0.065 0.000 0.758 235 E HN 0.822 nan 8.360 nan 0.000 0.467 236 S N 0.454 115.947 115.700 -0.345 0.000 2.419 236 S HA -0.180 4.288 4.470 -0.004 0.000 0.233 236 S C 1.673 176.066 174.600 -0.344 0.000 1.016 236 S CA 0.828 58.809 58.200 -0.365 0.000 0.974 236 S CB -0.448 62.501 63.200 -0.420 0.000 0.786 236 S HN 0.266 nan 8.310 nan 0.000 0.492 237 Y N 0.861 121.102 120.300 -0.098 0.000 2.544 237 Y HA 0.307 4.855 4.550 -0.004 0.000 0.286 237 Y C 2.567 178.142 175.900 -0.541 0.000 1.141 237 Y CA -0.393 57.618 58.100 -0.148 0.000 1.299 237 Y CB -1.016 37.578 38.460 0.224 0.000 1.030 237 Y HN 0.252 nan 8.280 nan 0.000 0.543 238 V N 2.822 122.339 119.914 -0.662 0.000 2.324 238 V HA -0.185 3.933 4.120 -0.004 0.000 0.250 238 V C -0.445 175.237 176.094 -0.687 0.000 1.060 238 V CA 2.151 63.721 62.300 -1.216 0.000 1.042 238 V CB -1.034 30.271 31.823 -0.864 0.000 0.650 238 V HN 0.218 nan 8.190 nan 0.000 0.450 239 P HA -0.080 nan 4.420 nan 0.000 0.230 239 P C 0.840 177.982 177.300 -0.264 0.000 1.158 239 P CA 1.165 64.099 63.100 -0.276 0.000 0.769 239 P CB -0.298 31.272 31.700 -0.217 0.000 0.807 240 N N -1.492 116.989 118.700 -0.365 0.000 2.353 240 N HA -0.014 4.724 4.740 -0.004 0.000 0.185 240 N C 0.391 175.816 175.510 -0.141 0.000 1.098 240 N CA 0.210 52.991 53.050 -0.447 0.000 0.872 240 N CB -0.052 37.696 38.487 -1.233 0.000 0.970 240 N HN 0.167 nan 8.380 nan 0.000 0.467 241 W N 2.111 123.276 121.300 -0.225 0.000 2.137 241 W HA 0.293 4.951 4.660 -0.003 0.000 0.344 241 W C 1.312 177.670 176.519 -0.269 0.000 1.286 241 W CA -1.180 56.023 57.345 -0.238 0.000 1.240 241 W CB -0.306 28.994 29.460 -0.267 0.000 1.141 241 W HN -0.109 nan 8.180 nan 0.000 0.579 242 G N 2.227 110.959 108.800 -0.112 0.000 2.491 242 G HA2 0.264 4.222 3.960 -0.004 0.000 0.238 242 G HA3 0.264 4.222 3.960 -0.004 0.000 0.238 242 G C -0.265 174.556 174.900 -0.131 0.000 1.277 242 G CA -0.422 44.586 45.100 -0.152 0.000 0.851 242 G HN 0.357 nan 8.290 nan 0.000 0.573 243 K N 0.722 121.073 120.400 -0.082 0.000 2.258 243 K HA 0.350 4.668 4.320 -0.004 0.000 0.236 243 K C -0.384 176.193 176.600 -0.039 0.000 1.008 243 K CA -0.901 55.364 56.287 -0.036 0.000 0.869 243 K CB 1.560 34.048 32.500 -0.020 0.000 1.171 243 K HN 0.331 nan 8.250 nan 0.000 0.447 244 E N 2.212 122.416 120.200 0.007 0.000 2.338 244 E HA -0.024 4.324 4.350 -0.004 0.000 0.272 244 E C -0.330 176.260 176.600 -0.018 0.000 1.029 244 E CA 0.026 56.416 56.400 -0.017 0.000 0.872 244 E CB 1.026 30.760 29.700 0.057 0.000 1.015 244 E HN 0.385 nan 8.360 nan 0.000 0.417 245 Q N 2.070 121.844 119.800 -0.043 0.000 2.348 245 Q HA -0.204 4.134 4.340 -0.004 0.000 0.331 245 Q C -0.131 175.863 176.000 -0.010 0.000 1.099 245 Q CA 0.635 56.419 55.803 -0.032 0.000 1.021 245 Q CB 0.260 28.974 28.738 -0.040 0.000 1.166 245 Q HN 0.435 nan 8.270 nan 0.000 0.393 246 Q N -0.245 119.549 119.800 -0.010 0.000 2.406 246 Q HA -0.223 4.115 4.340 -0.004 0.000 0.236 246 Q C -0.941 175.064 176.000 0.007 0.000 0.799 246 Q CA 1.850 57.652 55.803 -0.001 0.000 1.286 246 Q CB -1.512 27.228 28.738 0.003 0.000 1.615 246 Q HN 0.871 nan 8.270 nan 0.000 0.621 247 T N -5.353 109.207 114.554 0.011 0.000 2.887 247 T HA 0.566 4.914 4.350 -0.004 0.000 0.292 247 T C 0.005 174.712 174.700 0.011 0.000 1.087 247 T CA -0.641 61.472 62.100 0.021 0.000 1.009 247 T CB 1.731 70.629 68.868 0.049 0.000 1.203 247 T HN -0.114 nan 8.240 nan 0.000 0.518 248 D N 0.517 120.922 120.400 0.009 0.000 2.427 248 D HA 0.323 4.961 4.640 -0.004 0.000 0.224 248 D C 0.054 176.360 176.300 0.010 0.000 1.157 248 D CA -0.102 53.895 54.000 -0.004 0.000 0.828 248 D CB -0.031 40.759 40.800 -0.016 0.000 0.974 248 D HN 0.532 nan 8.370 nan 0.000 0.498 249 I N 1.352 121.946 120.570 0.039 0.000 2.395 249 I HA 0.148 4.316 4.170 -0.004 0.000 0.289 249 I C 0.924 177.105 176.117 0.107 0.000 1.023 249 I CA -0.610 60.734 61.300 0.074 0.000 1.350 249 I CB 1.436 39.503 38.000 0.112 0.000 1.409 249 I HN -0.263 nan 8.210 nan 0.000 0.507 250 I N 5.623 126.266 120.570 0.123 0.000 2.752 250 I HA -0.037 4.130 4.170 -0.004 0.000 0.289 250 I C 1.118 177.369 176.117 0.224 0.000 1.197 250 I CA 0.070 61.465 61.300 0.160 0.000 1.432 250 I CB 0.452 38.610 38.000 0.263 0.000 1.359 250 I HN 0.693 nan 8.210 nan 0.000 0.571 251 A N 6.875 129.758 122.820 0.105 0.000 2.587 251 A HA -0.031 4.286 4.320 -0.004 0.000 0.235 251 A C 0.129 177.940 177.584 0.379 0.000 1.044 251 A CA 0.638 52.756 52.037 0.134 0.000 0.754 251 A CB -0.310 18.682 19.000 -0.013 0.000 0.968 251 A HN 0.878 nan 8.150 nan 0.000 0.509 252 Y N -0.894 119.526 120.300 0.201 0.000 2.729 252 Y HA 0.401 4.949 4.550 -0.004 0.000 0.266 252 Y C 0.777 176.717 175.900 0.067 0.000 1.064 252 Y CA -0.315 57.956 58.100 0.284 0.000 1.251 252 Y CB 0.088 38.646 38.460 0.163 0.000 1.379 252 Y HN 0.510 nan 8.280 nan 0.000 0.569 253 K N 0.478 120.514 120.400 -0.607 0.000 2.387 253 K HA 0.083 4.401 4.320 -0.004 0.000 0.198 253 K C 0.025 176.556 176.600 -0.115 0.000 1.022 253 K CA -0.057 55.659 56.287 -0.953 0.000 1.128 253 K CB 0.449 32.270 32.500 -1.131 0.000 0.853 253 K HN 0.459 nan 8.250 nan 0.000 0.523 254 W N 0.059 121.320 121.300 -0.064 0.000 2.987 254 W HA 0.473 5.130 4.660 -0.004 0.000 0.585 254 W C -0.499 175.923 176.519 -0.161 0.000 1.338 254 W CA -0.357 56.959 57.345 -0.048 0.000 0.939 254 W CB 1.392 30.844 29.460 -0.013 0.000 3.083 254 W HN -0.049 nan 8.180 nan 0.000 0.720 255 G N 0.726 109.246 108.800 -0.466 0.000 2.660 255 G HA2 0.321 4.278 3.960 -0.004 0.000 0.290 255 G HA3 0.321 4.278 3.960 -0.004 0.000 0.290 255 G C -1.736 172.914 174.900 -0.417 0.000 1.432 255 G CA -0.773 43.868 45.100 -0.765 0.000 0.807 255 G HN 0.216 nan 8.290 nan 0.000 0.485 256 Q N -0.721 118.889 119.800 -0.316 0.000 2.263 256 Q HA 0.434 4.772 4.340 -0.004 0.000 0.289 256 Q C 0.222 176.291 176.000 0.116 0.000 1.061 256 Q CA 0.354 56.196 55.803 0.066 0.000 0.927 256 Q CB -0.156 28.666 28.738 0.140 0.000 1.154 256 Q HN 1.145 nan 8.270 nan 0.000 0.378 257 C N 3.027 122.350 119.300 0.038 0.000 3.284 257 C HA 0.487 4.944 4.460 -0.004 0.000 0.348 257 C C 1.059 175.601 174.990 -0.746 0.000 1.448 257 C CA -0.443 58.406 59.018 -0.281 0.000 1.223 257 C CB -0.212 27.462 27.740 -0.111 0.000 1.588 257 C HN 1.128 nan 8.230 nan 0.000 0.451 258 W N 0.780 121.506 121.300 -0.958 0.000 2.331 258 W HA -0.053 4.605 4.660 -0.004 0.000 0.291 258 W C 0.880 177.291 176.519 -0.180 0.000 1.214 258 W CA 2.251 59.184 57.345 -0.687 0.000 1.228 258 W CB -0.986 28.285 29.460 -0.315 0.000 1.135 258 W HN 0.837 nan 8.180 nan 0.000 0.537 259 D N 0.191 119.970 120.400 -1.034 0.000 2.346 259 D HA -0.039 4.599 4.640 -0.004 0.000 0.206 259 D C -0.531 175.524 176.300 -0.408 0.000 1.001 259 D CA 0.648 54.128 54.000 -0.866 0.000 0.871 259 D CB -0.037 39.848 40.800 -1.524 0.000 0.943 259 D HN -0.081 nan 8.370 nan 0.000 0.518 260 D N -0.146 120.074 120.400 -0.299 0.000 2.479 260 D HA 0.077 4.715 4.640 -0.004 0.000 0.246 260 D C 0.212 176.466 176.300 -0.078 0.000 1.336 260 D CA -0.421 53.506 54.000 -0.121 0.000 0.967 260 D CB 1.592 42.414 40.800 0.036 0.000 1.275 260 D HN -0.069 nan 8.370 nan 0.000 0.577 261 V N 2.586 122.384 119.914 -0.194 0.000 3.214 261 V HA 0.196 4.313 4.120 -0.004 0.000 0.330 261 V C 1.686 177.547 176.094 -0.388 0.000 1.403 261 V CA 0.000 62.086 62.300 -0.356 0.000 1.143 261 V CB -0.368 31.023 31.823 -0.721 0.000 1.098 261 V HN 0.640 nan 8.190 nan 0.000 0.463 262 H N -0.545 118.173 119.070 -0.585 0.000 2.521 262 H HA -0.097 4.457 4.556 -0.004 0.000 0.286 262 H C 1.606 176.515 175.328 -0.697 0.000 1.034 262 H CA 1.735 57.169 56.048 -1.022 0.000 1.278 262 H CB -0.397 28.340 29.762 -1.707 0.000 1.386 262 H HN 0.506 nan 8.280 nan 0.000 0.567 263 Y N 1.497 121.355 120.300 -0.738 0.000 2.163 263 Y HA -0.029 4.519 4.550 -0.004 0.000 0.288 263 Y C 3.149 178.962 175.900 -0.145 0.000 1.136 263 Y CA 1.277 59.102 58.100 -0.459 0.000 1.147 263 Y CB -0.471 37.785 38.460 -0.340 0.000 0.987 263 Y HN 0.341 nan 8.280 nan 0.000 0.509 264 G N -0.501 108.326 108.800 0.045 0.000 2.408 264 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.217 264 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.217 264 G C 1.863 176.877 174.900 0.190 0.000 1.150 264 G CA 0.864 46.077 45.100 0.189 0.000 0.776 264 G HN 0.461 nan 8.290 nan 0.000 0.542 265 A N 1.742 124.669 122.820 0.179 0.000 1.902 265 A HA -0.060 4.258 4.320 -0.004 0.000 0.217 265 A C 2.244 179.907 177.584 0.131 0.000 1.181 265 A CA 1.994 54.173 52.037 0.237 0.000 0.623 265 A CB -0.473 18.706 19.000 0.299 0.000 0.818 265 A HN 0.602 nan 8.150 nan 0.000 0.443 266 E N -0.138 120.163 120.200 0.170 0.000 2.152 266 E HA -0.125 4.223 4.350 -0.004 0.000 0.192 266 E C 2.018 178.675 176.600 0.095 0.000 0.983 266 E CA 1.034 57.572 56.400 0.230 0.000 0.818 266 E CB -0.479 29.472 29.700 0.418 0.000 0.758 266 E HN 0.572 nan 8.360 nan 0.000 0.467 267 L N 0.779 122.060 121.223 0.097 0.000 2.017 267 L HA -0.148 4.190 4.340 -0.004 0.000 0.208 267 L C 2.543 179.416 176.870 0.006 0.000 1.073 267 L CA 1.144 56.054 54.840 0.118 0.000 0.745 267 L CB -0.126 42.093 42.059 0.267 0.000 0.894 267 L HN 0.208 nan 8.230 nan 0.000 0.432 268 L N -0.616 120.569 121.223 -0.064 0.000 2.046 268 L HA -0.256 4.082 4.340 -0.004 0.000 0.208 268 L C 2.526 179.229 176.870 -0.279 0.000 1.077 268 L CA 1.136 55.837 54.840 -0.231 0.000 0.747 268 L CB -0.447 41.334 42.059 -0.464 0.000 0.896 268 L HN 0.329 nan 8.230 nan 0.000 0.432 269 L N -0.524 120.515 121.223 -0.307 0.000 2.131 269 L HA -0.197 4.140 4.340 -0.004 0.000 0.210 269 L C 2.829 179.516 176.870 -0.306 0.000 1.092 269 L CA 1.001 55.552 54.840 -0.482 0.000 0.759 269 L CB -0.618 40.816 42.059 -1.042 0.000 0.903 269 L HN 0.253 nan 8.230 nan 0.000 0.435 270 A N 0.159 122.891 122.820 -0.148 0.000 1.873 270 A HA -0.210 4.107 4.320 -0.004 0.000 0.215 270 A C 2.313 179.696 177.584 -0.335 0.000 1.186 270 A CA 1.589 53.631 52.037 0.008 0.000 0.616 270 A CB -0.291 18.770 19.000 0.102 0.000 0.823 270 A HN 0.290 nan 8.150 nan 0.000 0.442 271 K N -0.468 119.519 120.400 -0.689 0.000 2.097 271 K HA 0.018 4.336 4.320 -0.004 0.000 0.205 271 K C 1.756 178.238 176.600 -0.196 0.000 1.050 271 K CA 1.251 57.017 56.287 -0.868 0.000 0.938 271 K CB -0.295 31.723 32.500 -0.803 0.000 0.718 271 K HN 0.453 nan 8.250 nan 0.000 0.442 272 L N 0.173 121.311 121.223 -0.141 0.000 2.179 272 L HA -0.085 4.253 4.340 -0.004 0.000 0.208 272 L C 2.325 179.218 176.870 0.039 0.000 1.096 272 L CA 1.295 56.121 54.840 -0.023 0.000 0.779 272 L CB -0.252 41.767 42.059 -0.066 0.000 0.922 272 L HN 0.347 nan 8.230 nan 0.000 0.443 273 T N -6.168 108.421 114.554 0.058 0.000 2.959 273 T HA 0.092 4.440 4.350 -0.004 0.000 0.254 273 T C 1.057 175.878 174.700 0.202 0.000 1.003 273 T CA 0.332 62.505 62.100 0.121 0.000 0.950 273 T CB 0.114 69.073 68.868 0.151 0.000 1.090 273 T HN 0.178 nan 8.240 nan 0.000 0.503 274 N N 1.045 119.915 118.700 0.285 0.000 2.753 274 N HA -0.170 4.568 4.740 -0.004 0.000 0.251 274 N C -0.713 174.976 175.510 0.297 0.000 1.097 274 N CA 0.768 54.053 53.050 0.393 0.000 0.786 274 N CB -1.529 37.156 38.487 0.331 0.000 1.137 274 N HN 0.662 nan 8.380 nan 0.000 0.566 275 K N 0.403 120.967 120.400 0.273 0.000 2.350 275 K HA 0.066 4.384 4.320 -0.004 0.000 0.279 275 K C 1.196 177.853 176.600 0.096 0.000 1.027 275 K CA -0.443 55.922 56.287 0.130 0.000 0.969 275 K CB 0.512 33.020 32.500 0.013 0.000 0.954 275 K HN 0.168 nan 8.250 nan 0.000 0.474 276 Q N 1.997 121.818 119.800 0.035 0.000 2.135 276 Q HA -0.206 4.131 4.340 -0.004 0.000 0.204 276 Q C 1.884 177.872 176.000 -0.020 0.000 0.981 276 Q CA 1.403 57.230 55.803 0.041 0.000 0.856 276 Q CB -0.198 28.549 28.738 0.014 0.000 0.902 276 Q HN 0.709 nan 8.270 nan 0.000 0.425 277 L N -0.159 120.953 121.223 -0.184 0.000 1.990 277 L HA -0.274 4.063 4.340 -0.004 0.000 0.213 277 L C 2.130 178.898 176.870 -0.170 0.000 1.072 277 L CA 1.721 56.398 54.840 -0.272 0.000 0.755 277 L CB -0.332 41.405 42.059 -0.536 0.000 0.889 277 L HN 0.169 nan 8.230 nan 0.000 0.432 278 Y N 0.324 120.677 120.300 0.088 0.000 2.200 278 Y HA -0.178 4.370 4.550 -0.004 0.000 0.290 278 Y C 2.598 178.585 175.900 0.146 0.000 1.137 278 Y CA 1.209 59.381 58.100 0.119 0.000 1.163 278 Y CB -0.692 37.830 38.460 0.103 0.000 0.988 278 Y HN 0.156 nan 8.280 nan 0.000 0.518 279 K N 0.030 120.625 120.400 0.326 0.000 2.057 279 K HA -0.166 4.152 4.320 -0.004 0.000 0.207 279 K C 1.562 178.296 176.600 0.223 0.000 1.049 279 K CA 1.671 58.179 56.287 0.368 0.000 0.931 279 K CB -0.236 32.532 32.500 0.446 0.000 0.714 279 K HN 0.217 nan 8.250 nan 0.000 0.440 280 D N 0.458 120.949 120.400 0.153 0.000 2.117 280 D HA -0.096 4.542 4.640 -0.004 0.000 0.197 280 D C 1.996 178.343 176.300 0.078 0.000 0.987 280 D CA 1.136 55.193 54.000 0.095 0.000 0.829 280 D CB -0.192 40.637 40.800 0.047 0.000 0.961 280 D HN 0.015 nan 8.370 nan 0.000 0.460 281 S N 0.437 116.204 115.700 0.112 0.000 2.356 281 S HA -0.128 4.340 4.470 -0.004 0.000 0.223 281 S C 1.949 176.632 174.600 0.138 0.000 1.032 281 S CA 0.373 58.662 58.200 0.148 0.000 1.005 281 S CB -0.142 63.205 63.200 0.245 0.000 0.867 281 S HN 0.178 nan 8.310 nan 0.000 0.449 282 I N 2.029 122.648 120.570 0.082 0.000 2.315 282 I HA -0.089 4.079 4.170 -0.004 0.000 0.248 282 I C 2.005 178.046 176.117 -0.127 0.000 1.117 282 I CA 1.407 62.682 61.300 -0.042 0.000 1.404 282 I CB -0.389 37.484 38.000 -0.212 0.000 1.071 282 I HN 0.228 nan 8.210 nan 0.000 0.419 283 E N -0.342 119.801 120.200 -0.094 0.000 2.204 283 E HA -0.224 4.124 4.350 -0.004 0.000 0.194 283 E C 2.191 178.857 176.600 0.110 0.000 0.989 283 E CA 1.112 57.535 56.400 0.039 0.000 0.824 283 E CB -0.161 29.644 29.700 0.176 0.000 0.756 283 E HN 0.525 nan 8.360 nan 0.000 0.477 284 M N 0.963 120.604 119.600 0.067 0.000 2.132 284 M HA -0.169 4.309 4.480 -0.004 0.000 0.263 284 M C 2.175 178.609 176.300 0.224 0.000 1.065 284 M CA 1.176 56.479 55.300 0.004 0.000 1.122 284 M CB -0.071 32.384 32.600 -0.242 0.000 1.365 284 M HN 0.071 nan 8.290 nan 0.000 0.411 285 N N 0.443 119.325 118.700 0.303 0.000 2.058 285 N HA -0.174 4.564 4.740 -0.004 0.000 0.191 285 N C 1.706 177.439 175.510 0.371 0.000 1.037 285 N CA 1.404 54.723 53.050 0.448 0.000 0.848 285 N CB -0.141 38.577 38.487 0.385 0.000 1.021 285 N HN 0.357 nan 8.380 nan 0.000 0.422 286 L N 0.762 122.035 121.223 0.083 0.000 2.083 286 L HA -0.158 4.180 4.340 -0.004 0.000 0.209 286 L C 1.890 178.831 176.870 0.119 0.000 1.083 286 L CA 1.044 55.813 54.840 -0.118 0.000 0.752 286 L CB -0.518 41.150 42.059 -0.652 0.000 0.899 286 L HN 0.169 nan 8.230 nan 0.000 0.433 287 D N -0.142 120.417 120.400 0.264 0.000 2.117 287 D HA -0.216 4.422 4.640 -0.004 0.000 0.198 287 D C 1.924 178.385 176.300 0.267 0.000 0.982 287 D CA 1.139 55.309 54.000 0.283 0.000 0.828 287 D CB -0.272 40.668 40.800 0.233 0.000 0.967 287 D HN 0.249 nan 8.370 nan 0.000 0.464 288 F N -0.376 119.703 119.950 0.215 0.000 2.161 288 F HA -0.196 4.328 4.527 -0.004 0.000 0.300 288 F C 1.649 177.490 175.800 0.068 0.000 1.089 288 F CA 1.257 59.374 58.000 0.194 0.000 1.282 288 F CB -0.144 39.053 39.000 0.328 0.000 1.010 288 F HN -0.060 nan 8.300 nan 0.000 0.485 289 W N 0.623 121.898 121.300 -0.042 0.000 3.047 289 W HA 0.043 4.701 4.660 -0.004 0.000 0.250 289 W C 2.145 178.514 176.519 -0.250 0.000 1.314 289 W CA 1.314 58.515 57.345 -0.239 0.000 1.540 289 W CB -0.258 28.992 29.460 -0.349 0.000 1.127 289 W HN 0.106 nan 8.180 nan 0.000 0.679 290 T N -5.777 108.789 114.554 0.020 0.000 3.409 290 T HA 0.003 4.351 4.350 -0.004 0.000 0.188 290 T C 1.775 176.492 174.700 0.029 0.000 0.929 290 T CA 1.175 63.299 62.100 0.040 0.000 1.184 290 T CB -0.629 68.272 68.868 0.055 0.000 1.570 290 T HN -0.081 nan 8.240 nan 0.000 0.367 291 T N -0.438 114.145 114.554 0.048 0.000 3.023 291 T HA 0.461 4.809 4.350 -0.004 0.000 0.266 291 T C 1.362 176.066 174.700 0.006 0.000 1.093 291 T CA 0.689 62.798 62.100 0.015 0.000 1.129 291 T CB -1.010 67.879 68.868 0.034 0.000 0.899 291 T HN 1.629 nan 8.240 nan 0.000 0.491 292 G N -0.171 108.647 108.800 0.031 0.000 2.663 292 G HA2 0.215 4.173 3.960 -0.004 0.000 0.686 292 G HA3 0.215 4.173 3.960 -0.004 0.000 0.686 292 G C -1.071 173.903 174.900 0.124 0.000 1.288 292 G CA -0.489 44.634 45.100 0.039 0.000 0.836 292 G HN 1.208 nan 8.290 nan 0.000 0.584 293 V N 0.190 120.221 119.914 0.196 0.000 2.969 293 V HA 0.690 4.808 4.120 -0.004 0.000 0.304 293 V C 0.543 176.741 176.094 0.174 0.000 1.192 293 V CA 0.492 62.892 62.300 0.166 0.000 0.962 293 V CB 1.543 33.458 31.823 0.153 0.000 1.045 293 V HN 1.880 nan 8.190 nan 0.000 0.428 294 N N 4.424 123.186 118.700 0.104 0.000 2.714 294 N HA -0.199 4.539 4.740 -0.004 0.000 0.252 294 N C 0.982 176.565 175.510 0.122 0.000 1.014 294 N CA 1.164 54.273 53.050 0.098 0.000 0.735 294 N CB -0.866 37.677 38.487 0.094 0.000 0.924 294 N HN 1.831 nan 8.380 nan 0.000 0.540 295 G N -1.423 107.441 108.800 0.105 0.000 2.189 295 G HA2 -0.372 3.586 3.960 -0.004 0.000 0.267 295 G HA3 -0.372 3.586 3.960 -0.004 0.000 0.267 295 G C 0.230 175.205 174.900 0.125 0.000 0.975 295 G CA 0.997 46.154 45.100 0.096 0.000 0.644 295 G HN 0.957 nan 8.290 nan 0.000 0.537 296 T N -2.832 111.842 114.554 0.200 0.000 2.912 296 T HA 0.791 5.139 4.350 -0.004 0.000 0.288 296 T C -0.489 174.346 174.700 0.224 0.000 1.030 296 T CA -0.320 61.946 62.100 0.275 0.000 1.020 296 T CB 2.984 72.112 68.868 0.434 0.000 1.056 296 T HN 0.811 nan 8.240 nan 0.000 0.480 297 R N 1.365 121.843 120.500 -0.037 0.000 2.604 297 R HA 0.528 4.866 4.340 -0.004 0.000 0.261 297 R C -1.229 174.523 176.300 -0.914 0.000 1.080 297 R CA -0.772 54.986 56.100 -0.570 0.000 0.917 297 R CB 2.302 32.468 30.300 -0.224 0.000 1.252 297 R HN 0.695 nan 8.270 nan 0.000 0.456 298 V N 2.749 121.745 119.914 -1.530 0.000 2.999 298 V HA 0.131 4.249 4.120 -0.004 0.000 0.307 298 V C -0.050 175.805 176.094 -0.398 0.000 1.084 298 V CA 0.507 62.191 62.300 -1.026 0.000 1.155 298 V CB 1.467 32.472 31.823 -1.364 0.000 0.975 298 V HN 0.889 nan 8.190 nan 0.000 0.490 299 S N 4.785 120.352 115.700 -0.222 0.000 2.572 299 S HA 0.395 4.863 4.470 -0.004 0.000 0.279 299 S C -0.924 173.642 174.600 -0.056 0.000 1.341 299 S CA 0.135 58.311 58.200 -0.039 0.000 1.043 299 S CB 0.448 63.678 63.200 0.050 0.000 0.887 299 S HN 0.615 nan 8.310 nan 0.000 0.516 300 Y N 0.621 120.883 120.300 -0.063 0.000 2.446 300 Y HA 0.382 4.930 4.550 -0.004 0.000 0.345 300 Y C 0.995 176.860 175.900 -0.058 0.000 0.984 300 Y CA -0.765 57.316 58.100 -0.032 0.000 1.058 300 Y CB 1.562 40.012 38.460 -0.017 0.000 1.220 300 Y HN 0.733 nan 8.280 nan 0.000 0.455 301 T N -0.209 114.368 114.554 0.038 0.000 2.849 301 T HA 0.251 4.599 4.350 -0.004 0.000 0.284 301 T C -2.035 172.709 174.700 0.075 0.000 1.004 301 T CA -1.828 60.257 62.100 -0.025 0.000 1.021 301 T CB 1.377 70.205 68.868 -0.067 0.000 1.013 301 T HN 0.350 nan 8.240 nan 0.000 0.527 302 P HA -0.045 nan 4.420 nan 0.000 0.217 302 P C 0.888 178.263 177.300 0.125 0.000 1.148 302 P CA 1.209 64.352 63.100 0.071 0.000 0.828 302 P CB 0.043 31.768 31.700 0.042 0.000 0.783 303 K N -1.807 118.704 120.400 0.184 0.000 2.476 303 K HA 0.278 4.596 4.320 -0.004 0.000 0.196 303 K C 0.994 177.811 176.600 0.362 0.000 1.025 303 K CA 0.579 57.026 56.287 0.266 0.000 1.138 303 K CB -0.197 32.489 32.500 0.311 0.000 0.860 303 K HN 0.132 nan 8.250 nan 0.000 0.515 304 G N 1.439 110.415 108.800 0.294 0.000 2.179 304 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.220 304 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.220 304 G C -0.332 174.697 174.900 0.216 0.000 0.990 304 G CA -0.425 44.878 45.100 0.337 0.000 0.646 304 G HN 0.215 nan 8.290 nan 0.000 0.517 305 L N 1.979 123.115 121.223 -0.144 0.000 2.313 305 L HA 0.791 5.129 4.340 -0.004 0.000 0.282 305 L C 0.830 177.445 176.870 -0.425 0.000 1.092 305 L CA -0.121 54.404 54.840 -0.526 0.000 0.831 305 L CB 0.691 42.129 42.059 -1.034 0.000 1.159 305 L HN 0.797 nan 8.230 nan 0.000 0.442 306 A N 5.597 128.093 122.820 -0.541 0.000 2.438 306 A HA 0.135 4.453 4.320 -0.004 0.000 0.280 306 A C -0.899 176.523 177.584 -0.270 0.000 1.160 306 A CA -0.205 51.353 52.037 -0.799 0.000 0.821 306 A CB -0.696 18.199 19.000 -0.175 0.000 1.101 306 A HN 0.838 nan 8.150 nan 0.000 0.515 307 W N 4.067 125.073 121.300 -0.490 0.000 2.294 307 W HA 0.470 5.127 4.660 -0.004 0.000 0.314 307 W C 0.403 176.729 176.519 -0.322 0.000 1.044 307 W CA -0.576 56.583 57.345 -0.309 0.000 1.284 307 W CB 1.365 30.678 29.460 -0.244 0.000 1.231 307 W HN 0.621 nan 8.180 nan 0.000 0.419 308 L N 6.043 126.963 121.223 -0.505 0.000 2.253 308 L HA 0.433 4.771 4.340 -0.004 0.000 0.205 308 L C -0.454 176.087 176.870 -0.548 0.000 1.078 308 L CA 1.256 55.745 54.840 -0.585 0.000 0.805 308 L CB -0.290 41.344 42.059 -0.708 0.000 0.963 308 L HN 0.291 nan 8.230 nan 0.000 0.459 309 F N -2.395 116.889 119.950 -1.111 0.000 2.693 309 F HA 0.419 4.944 4.527 -0.003 0.000 0.309 309 F C 0.837 176.011 175.800 -1.045 0.000 1.129 309 F CA -0.217 57.316 58.000 -0.779 0.000 0.948 309 F CB 0.672 39.498 39.000 -0.290 0.000 1.315 309 F HN -0.176 nan 8.300 nan 0.000 0.447 310 Q N 1.592 120.791 119.800 -1.002 0.000 2.167 310 Q HA -0.026 4.312 4.340 -0.004 0.000 0.202 310 Q C -0.020 175.747 176.000 -0.389 0.000 0.970 310 Q CA 1.557 57.063 55.803 -0.494 0.000 0.855 310 Q CB -0.703 27.867 28.738 -0.279 0.000 0.911 310 Q HN 0.540 nan 8.270 nan 0.000 0.438 311 W N 0.120 121.094 121.300 -0.543 0.000 2.335 311 W HA 0.503 5.161 4.660 -0.003 0.000 0.306 311 W C 1.238 177.772 176.519 0.026 0.000 1.216 311 W CA 0.196 57.500 57.345 -0.068 0.000 1.237 311 W CB 0.745 30.330 29.460 0.208 0.000 1.243 311 W HN 0.583 nan 8.180 nan 0.000 0.493 312 G N 2.399 111.251 108.800 0.086 0.000 2.372 312 G HA2 -0.349 3.609 3.960 -0.004 0.000 0.297 312 G HA3 -0.349 3.609 3.960 -0.004 0.000 0.297 312 G C 1.068 175.792 174.900 -0.294 0.000 1.005 312 G CA 0.539 45.439 45.100 -0.334 0.000 1.173 312 G HN 0.694 nan 8.290 nan 0.000 0.511 313 S N -0.880 114.653 115.700 -0.278 0.000 2.368 313 S HA -0.079 4.389 4.470 -0.004 0.000 0.225 313 S C 2.236 176.663 174.600 -0.289 0.000 1.030 313 S CA 1.482 59.476 58.200 -0.343 0.000 0.999 313 S CB -0.115 62.816 63.200 -0.449 0.000 0.844 313 S HN 0.395 nan 8.310 nan 0.000 0.459 314 L N 2.203 123.215 121.223 -0.352 0.000 2.093 314 L HA 0.083 4.421 4.340 -0.004 0.000 0.208 314 L C 2.896 179.551 176.870 -0.359 0.000 1.085 314 L CA 1.441 56.059 54.840 -0.370 0.000 0.755 314 L CB -1.124 40.677 42.059 -0.431 0.000 0.904 314 L HN 0.375 nan 8.230 nan 0.000 0.435 315 R N -0.696 119.527 120.500 -0.462 0.000 2.080 315 R HA -0.201 4.137 4.340 -0.004 0.000 0.236 315 R C 2.223 178.350 176.300 -0.289 0.000 1.137 315 R CA 1.814 57.667 56.100 -0.410 0.000 0.943 315 R CB -0.562 29.343 30.300 -0.659 0.000 0.846 315 R HN 0.434 nan 8.270 nan 0.000 0.431 316 H N 0.169 119.122 119.070 -0.195 0.000 2.321 316 H HA -0.024 4.530 4.556 -0.004 0.000 0.300 316 H C 2.020 177.190 175.328 -0.264 0.000 1.087 316 H CA 1.690 57.620 56.048 -0.197 0.000 1.319 316 H CB -0.385 29.279 29.762 -0.164 0.000 1.379 316 H HN 0.412 nan 8.280 nan 0.000 0.501 317 A N 0.784 123.572 122.820 -0.052 0.000 1.877 317 A HA -0.182 4.135 4.320 -0.004 0.000 0.216 317 A C 2.676 180.147 177.584 -0.189 0.000 1.186 317 A CA 2.636 54.616 52.037 -0.096 0.000 0.620 317 A CB -0.997 17.949 19.000 -0.090 0.000 0.822 317 A HN 0.600 nan 8.150 nan 0.000 0.443 318 T N -3.766 110.705 114.554 -0.139 0.000 2.951 318 T HA -0.072 4.276 4.350 -0.004 0.000 0.268 318 T C 1.712 176.434 174.700 0.037 0.000 1.073 318 T CA 1.878 63.958 62.100 -0.033 0.000 1.134 318 T CB -0.678 68.222 68.868 0.053 0.000 0.884 318 T HN 0.310 nan 8.240 nan 0.000 0.479 319 T N 1.778 116.332 114.554 0.000 0.000 2.812 319 T HA -0.029 4.318 4.350 -0.004 0.000 0.264 319 T C 2.162 176.870 174.700 0.014 0.000 1.042 319 T CA 0.858 63.009 62.100 0.085 0.000 1.140 319 T CB -0.238 68.688 68.868 0.097 0.000 0.870 319 T HN 0.274 nan 8.240 nan 0.000 0.445 320 Q N 0.928 120.600 119.800 -0.213 0.000 2.170 320 Q HA 0.052 4.390 4.340 -0.004 0.000 0.203 320 Q C 2.657 178.663 176.000 0.010 0.000 0.976 320 Q CA 1.326 56.937 55.803 -0.320 0.000 0.858 320 Q CB -0.681 27.518 28.738 -0.898 0.000 0.907 320 Q HN 0.566 nan 8.270 nan 0.000 0.433 321 A N 0.498 123.307 122.820 -0.018 0.000 1.908 321 A HA -0.194 4.124 4.320 -0.004 0.000 0.218 321 A C 1.916 179.547 177.584 0.077 0.000 1.181 321 A CA 1.382 53.390 52.037 -0.047 0.000 0.627 321 A CB -0.803 18.084 19.000 -0.189 0.000 0.818 321 A HN 0.370 nan 8.150 nan 0.000 0.445 322 F N 0.326 120.240 119.950 -0.061 0.000 2.102 322 F HA -0.118 4.407 4.527 -0.004 0.000 0.298 322 F C 1.744 177.476 175.800 -0.113 0.000 1.105 322 F CA 1.574 59.521 58.000 -0.088 0.000 1.239 322 F CB -0.554 38.387 39.000 -0.098 0.000 0.991 322 F HN 0.125 nan 8.300 nan 0.000 0.474 323 L N 0.570 121.609 121.223 -0.306 0.000 2.083 323 L HA -0.108 4.230 4.340 -0.004 0.000 0.209 323 L C 2.767 179.518 176.870 -0.198 0.000 1.083 323 L CA 1.836 56.460 54.840 -0.360 0.000 0.752 323 L CB -1.573 40.403 42.059 -0.138 0.000 0.899 323 L HN 0.243 nan 8.230 nan 0.000 0.433 324 A N -0.449 122.312 122.820 -0.100 0.000 1.902 324 A HA -0.129 4.188 4.320 -0.004 0.000 0.217 324 A C 2.440 180.061 177.584 0.062 0.000 1.181 324 A CA 1.767 53.778 52.037 -0.043 0.000 0.623 324 A CB -1.404 17.697 19.000 0.168 0.000 0.818 324 A HN 0.435 nan 8.150 nan 0.000 0.443 325 G N -0.590 108.219 108.800 0.014 0.000 2.421 325 G HA2 -0.116 3.842 3.960 -0.004 0.000 0.216 325 G HA3 -0.116 3.842 3.960 -0.004 0.000 0.216 325 G C 1.522 176.411 174.900 -0.019 0.000 1.171 325 G CA 1.284 46.394 45.100 0.016 0.000 0.775 325 G HN 0.324 nan 8.290 nan 0.000 0.543 326 V N -0.310 119.497 119.914 -0.180 0.000 2.295 326 V HA -0.206 3.912 4.120 -0.004 0.000 0.246 326 V C 2.280 178.426 176.094 0.086 0.000 1.049 326 V CA 1.866 64.082 62.300 -0.140 0.000 1.024 326 V CB -0.718 30.860 31.823 -0.408 0.000 0.648 326 V HN 0.480 nan 8.190 nan 0.000 0.447 327 Y N 1.016 121.330 120.300 0.025 0.000 2.200 327 Y HA -0.170 4.378 4.550 -0.004 0.000 0.290 327 Y C 2.429 178.509 175.900 0.299 0.000 1.137 327 Y CA 1.459 59.670 58.100 0.186 0.000 1.163 327 Y CB -0.341 38.195 38.460 0.126 0.000 0.988 327 Y HN 0.171 nan 8.280 nan 0.000 0.518 328 A N 0.154 123.151 122.820 0.295 0.000 1.978 328 A HA -0.227 4.091 4.320 -0.004 0.000 0.220 328 A C 1.969 179.619 177.584 0.111 0.000 1.170 328 A CA 2.019 54.210 52.037 0.257 0.000 0.636 328 A CB -0.602 18.565 19.000 0.278 0.000 0.810 328 A HN 0.650 nan 8.150 nan 0.000 0.448 329 E N -2.284 117.979 120.200 0.105 0.000 2.358 329 E HA -0.091 4.257 4.350 -0.004 0.000 0.195 329 E C 0.156 176.827 176.600 0.119 0.000 1.010 329 E CA -0.256 56.197 56.400 0.089 0.000 0.856 329 E CB 0.021 29.773 29.700 0.088 0.000 0.795 329 E HN 0.739 nan 8.360 nan 0.000 0.504 330 W N 2.366 123.600 121.300 -0.110 0.000 2.266 330 W HA 0.036 4.694 4.660 -0.004 0.000 0.317 330 W C 0.563 176.999 176.519 -0.138 0.000 1.310 330 W CA -0.463 56.805 57.345 -0.129 0.000 1.207 330 W CB 0.891 30.231 29.460 -0.200 0.000 1.199 330 W HN -0.152 nan 8.180 nan 0.000 0.544 331 E N 2.702 122.564 120.200 -0.563 0.000 2.267 331 E HA -0.081 4.266 4.350 -0.004 0.000 0.197 331 E C 2.197 178.260 176.600 -0.894 0.000 0.998 331 E CA 1.620 57.667 56.400 -0.587 0.000 0.830 331 E CB -0.461 29.002 29.700 -0.396 0.000 0.751 331 E HN 0.670 nan 8.360 nan 0.000 0.491 332 G N -0.228 107.422 108.800 -1.915 0.000 2.712 332 G HA2 -0.125 3.833 3.960 -0.004 0.000 0.212 332 G HA3 -0.125 3.833 3.960 -0.004 0.000 0.212 332 G C 0.454 174.896 174.900 -0.764 0.000 1.142 332 G CA 0.044 44.119 45.100 -1.707 0.000 0.789 332 G HN 0.382 nan 8.290 nan 0.000 0.535 333 C N 2.307 121.274 119.300 -0.556 0.000 2.653 333 C HA 0.429 4.887 4.460 -0.004 0.000 0.421 333 C C 1.194 176.162 174.990 -0.038 0.000 1.334 333 C CA -0.464 58.453 59.018 -0.168 0.000 1.885 333 C CB -0.673 26.935 27.740 -0.220 0.000 2.645 333 C HN 0.316 nan 8.230 nan 0.000 0.601 334 T N 10.216 124.837 114.554 0.112 0.000 2.778 334 T HA 0.041 4.389 4.350 -0.004 0.000 0.282 334 T C -1.345 173.341 174.700 -0.024 0.000 0.983 334 T CA 0.055 62.178 62.100 0.039 0.000 1.193 334 T CB 0.468 69.379 68.868 0.072 0.000 0.938 334 T HN 0.702 nan 8.240 nan 0.000 0.523 335 P HA -0.210 nan 4.420 nan 0.000 0.217 335 P C 1.835 179.098 177.300 -0.061 0.000 1.158 335 P CA 1.388 64.454 63.100 -0.057 0.000 0.887 335 P CB -0.025 31.644 31.700 -0.051 0.000 0.792 336 S N -0.974 114.690 115.700 -0.059 0.000 2.442 336 S HA -0.114 4.353 4.470 -0.004 0.000 0.236 336 S C 1.595 176.121 174.600 -0.122 0.000 1.007 336 S CA 1.021 59.180 58.200 -0.068 0.000 0.965 336 S CB -0.847 62.323 63.200 -0.050 0.000 0.773 336 S HN 0.230 nan 8.310 nan 0.000 0.504 337 K N 0.643 120.927 120.400 -0.194 0.000 2.379 337 K HA 0.241 4.559 4.320 -0.004 0.000 0.194 337 K C 1.730 178.050 176.600 -0.468 0.000 1.031 337 K CA 0.438 56.456 56.287 -0.447 0.000 1.037 337 K CB -0.090 31.992 32.500 -0.697 0.000 0.824 337 K HN 0.214 nan 8.250 nan 0.000 0.516 338 V N 1.954 121.757 119.914 -0.184 0.000 2.252 338 V HA -0.330 3.788 4.120 -0.004 0.000 0.249 338 V C 2.493 178.585 176.094 -0.003 0.000 1.056 338 V CA 2.506 64.782 62.300 -0.040 0.000 1.022 338 V CB -0.716 31.099 31.823 -0.013 0.000 0.641 338 V HN 0.453 nan 8.190 nan 0.000 0.445 339 S N -0.551 115.133 115.700 -0.026 0.000 2.402 339 S HA -0.134 4.334 4.470 -0.004 0.000 0.229 339 S C 1.934 176.557 174.600 0.039 0.000 1.021 339 S CA 1.461 59.667 58.200 0.010 0.000 0.974 339 S CB -0.476 62.726 63.200 0.003 0.000 0.800 339 S HN 0.306 nan 8.310 nan 0.000 0.484 340 V N 0.962 120.867 119.914 -0.016 0.000 2.295 340 V HA -0.159 3.959 4.120 -0.004 0.000 0.246 340 V C 2.459 178.691 176.094 0.230 0.000 1.049 340 V CA 1.814 64.138 62.300 0.040 0.000 1.024 340 V CB -1.039 30.735 31.823 -0.083 0.000 0.648 340 V HN 0.459 nan 8.190 nan 0.000 0.447 341 Y N 0.799 121.182 120.300 0.139 0.000 2.200 341 Y HA -0.127 4.421 4.550 -0.004 0.000 0.290 341 Y C 2.438 178.465 175.900 0.212 0.000 1.137 341 Y CA 0.798 59.011 58.100 0.189 0.000 1.163 341 Y CB -0.859 37.712 38.460 0.184 0.000 0.988 341 Y HN 0.277 nan 8.280 nan 0.000 0.518 342 K N -0.225 120.343 120.400 0.280 0.000 2.148 342 K HA -0.140 4.177 4.320 -0.004 0.000 0.204 342 K C 1.491 178.162 176.600 0.119 0.000 1.050 342 K CA 1.334 57.703 56.287 0.137 0.000 0.942 342 K CB -0.116 32.399 32.500 0.026 0.000 0.724 342 K HN 0.225 nan 8.250 nan 0.000 0.446 343 D N 0.493 120.991 120.400 0.163 0.000 2.144 343 D HA -0.141 4.497 4.640 -0.004 0.000 0.200 343 D C 1.597 178.033 176.300 0.227 0.000 0.978 343 D CA 0.788 54.883 54.000 0.158 0.000 0.833 343 D CB -0.158 40.734 40.800 0.153 0.000 0.961 343 D HN 0.072 nan 8.370 nan 0.000 0.470 344 F N 1.659 121.701 119.950 0.153 0.000 2.102 344 F HA -0.167 4.358 4.527 -0.004 0.000 0.298 344 F C 2.084 177.966 175.800 0.136 0.000 1.105 344 F CA 0.832 58.941 58.000 0.181 0.000 1.239 344 F CB -0.497 38.638 39.000 0.225 0.000 0.991 344 F HN -0.075 nan 8.300 nan 0.000 0.474 345 L N 1.250 122.523 121.223 0.084 0.000 1.990 345 L HA -0.230 4.107 4.340 -0.004 0.000 0.213 345 L C 2.428 179.247 176.870 -0.085 0.000 1.072 345 L CA 2.592 57.392 54.840 -0.067 0.000 0.755 345 L CB -1.248 40.830 42.059 0.032 0.000 0.889 345 L HN 0.299 nan 8.230 nan 0.000 0.432 346 K N -0.634 119.757 120.400 -0.016 0.000 2.057 346 K HA -0.160 4.158 4.320 -0.004 0.000 0.206 346 K C 2.216 178.862 176.600 0.076 0.000 1.050 346 K CA 1.541 57.842 56.287 0.022 0.000 0.935 346 K CB -0.259 32.271 32.500 0.051 0.000 0.715 346 K HN 0.660 nan 8.250 nan 0.000 0.439 347 S N 0.399 116.143 115.700 0.074 0.000 2.368 347 S HA -0.161 4.307 4.470 -0.004 0.000 0.225 347 S C 1.948 176.594 174.600 0.076 0.000 1.030 347 S CA 0.789 59.061 58.200 0.121 0.000 0.999 347 S CB -0.284 63.019 63.200 0.171 0.000 0.844 347 S HN 0.313 nan 8.310 nan 0.000 0.459 348 Q N 0.847 120.582 119.800 -0.109 0.000 2.083 348 Q HA 0.134 4.472 4.340 -0.004 0.000 0.198 348 Q C 2.368 178.365 176.000 -0.006 0.000 0.969 348 Q CA 0.851 56.560 55.803 -0.156 0.000 0.838 348 Q CB -0.542 27.899 28.738 -0.495 0.000 0.900 348 Q HN 0.501 nan 8.270 nan 0.000 0.436 349 I N 1.468 122.051 120.570 0.021 0.000 2.252 349 I HA -0.212 3.955 4.170 -0.004 0.000 0.245 349 I C 1.419 177.631 176.117 0.157 0.000 1.102 349 I CA 1.229 62.615 61.300 0.143 0.000 1.385 349 I CB -0.948 37.133 38.000 0.135 0.000 1.064 349 I HN 0.128 nan 8.210 nan 0.000 0.414 350 D N -0.235 120.253 120.400 0.147 0.000 2.178 350 D HA -0.226 4.412 4.640 -0.004 0.000 0.201 350 D C 2.047 178.330 176.300 -0.028 0.000 0.980 350 D CA 0.948 54.967 54.000 0.031 0.000 0.842 350 D CB -0.345 40.595 40.800 0.233 0.000 0.948 350 D HN 0.331 nan 8.370 nan 0.000 0.472 351 Y N 1.441 121.741 120.300 0.001 0.000 2.181 351 Y HA -0.154 4.394 4.550 -0.003 0.000 0.288 351 Y C 2.228 178.166 175.900 0.063 0.000 1.146 351 Y CA 1.584 59.705 58.100 0.034 0.000 1.164 351 Y CB -0.333 38.138 38.460 0.019 0.000 0.982 351 Y HN -0.045 nan 8.280 nan 0.000 0.515 352 A N -0.080 122.892 122.820 0.252 0.000 1.930 352 A HA -0.107 4.211 4.320 -0.004 0.000 0.217 352 A C 2.183 179.857 177.584 0.150 0.000 1.175 352 A CA 1.725 53.873 52.037 0.185 0.000 0.627 352 A CB -0.933 18.071 19.000 0.007 0.000 0.815 352 A HN 0.533 nan 8.150 nan 0.000 0.443 353 L N -2.315 118.906 121.223 -0.002 0.000 2.341 353 L HA 0.196 4.534 4.340 -0.004 0.000 0.214 353 L C 1.650 178.385 176.870 -0.224 0.000 1.115 353 L CA 0.861 55.648 54.840 -0.089 0.000 0.820 353 L CB 0.010 41.929 42.059 -0.233 0.000 0.944 353 L HN 0.575 nan 8.230 nan 0.000 0.452 354 G N -1.084 107.501 108.800 -0.358 0.000 3.800 354 G HA2 -0.168 3.789 3.960 -0.004 0.000 0.221 354 G HA3 -0.168 3.789 3.960 -0.004 0.000 0.221 354 G C 0.890 175.779 174.900 -0.018 0.000 0.893 354 G CA 0.289 45.289 45.100 -0.167 0.000 0.986 354 G HN 0.193 nan 8.290 nan 0.000 0.719 355 S N 0.195 115.851 115.700 -0.073 0.000 2.474 355 S HA -0.081 4.387 4.470 -0.004 0.000 0.235 355 S C 2.172 176.763 174.600 -0.016 0.000 0.997 355 S CA 2.151 60.404 58.200 0.089 0.000 0.949 355 S CB -0.454 62.817 63.200 0.119 0.000 0.766 355 S HN 1.031 nan 8.310 nan 0.000 0.517 356 T N -3.251 111.202 114.554 -0.169 0.000 3.129 356 T HA 0.527 4.874 4.350 -0.004 0.000 0.251 356 T C 1.505 176.156 174.700 -0.082 0.000 1.117 356 T CA 0.622 62.636 62.100 -0.144 0.000 1.034 356 T CB -0.021 68.707 68.868 -0.234 0.000 0.968 356 T HN 1.109 nan 8.240 nan 0.000 0.526 357 G N 1.603 110.364 108.800 -0.065 0.000 2.211 357 G HA2 -0.120 3.838 3.960 -0.004 0.000 0.201 357 G HA3 -0.120 3.838 3.960 -0.004 0.000 0.201 357 G C 0.021 174.866 174.900 -0.093 0.000 0.997 357 G CA -0.189 44.882 45.100 -0.048 0.000 0.652 357 G HN 0.978 nan 8.290 nan 0.000 0.500 358 R N -0.408 119.982 120.500 -0.184 0.000 2.739 358 R HA 0.804 5.142 4.340 -0.004 0.000 0.271 358 R C -0.465 175.606 176.300 -0.380 0.000 1.010 358 R CA -0.044 55.900 56.100 -0.259 0.000 0.897 358 R CB 0.724 30.838 30.300 -0.310 0.000 1.236 358 R HN 0.669 nan 8.270 nan 0.000 0.466 359 S N 0.491 116.014 115.700 -0.294 0.000 2.586 359 S HA 0.445 4.912 4.470 -0.004 0.000 0.274 359 S C -0.502 173.847 174.600 -0.419 0.000 1.281 359 S CA -0.673 57.405 58.200 -0.204 0.000 1.035 359 S CB 0.222 63.448 63.200 0.043 0.000 0.962 359 S HN 0.528 nan 8.310 nan 0.000 0.512 360 F N 2.590 122.480 119.950 -0.099 0.000 2.668 360 F HA 0.357 4.882 4.527 -0.003 0.000 0.301 360 F C -0.121 175.615 175.800 -0.108 0.000 1.106 360 F CA -0.320 57.574 58.000 -0.175 0.000 1.289 360 F CB 0.947 39.801 39.000 -0.244 0.000 1.006 360 F HN 0.245 nan 8.300 nan 0.000 0.535 361 V N 1.386 121.362 119.914 0.104 0.000 2.357 361 V HA 0.243 4.361 4.120 -0.004 0.000 0.284 361 V C 0.251 176.428 176.094 0.138 0.000 1.018 361 V CA -1.256 61.112 62.300 0.114 0.000 0.841 361 V CB 1.483 33.394 31.823 0.147 0.000 0.991 361 V HN -0.173 nan 8.190 nan 0.000 0.437 362 V N 4.727 124.694 119.914 0.089 0.000 2.644 362 V HA 0.263 4.381 4.120 -0.004 0.000 0.305 362 V C 1.543 177.713 176.094 0.128 0.000 1.053 362 V CA 1.521 63.858 62.300 0.061 0.000 1.186 362 V CB 0.287 32.121 31.823 0.018 0.000 0.895 362 V HN 1.338 nan 8.190 nan 0.000 0.490 363 G N 3.549 112.388 108.800 0.066 0.000 2.179 363 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.257 363 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.257 363 G C -0.364 174.765 174.900 0.381 0.000 1.010 363 G CA 0.768 45.962 45.100 0.157 0.000 0.736 363 G HN 1.253 nan 8.290 nan 0.000 0.513 364 Y N -0.413 119.962 120.300 0.125 0.000 2.504 364 Y HA 0.530 5.077 4.550 -0.003 0.000 0.344 364 Y C 0.808 176.732 175.900 0.039 0.000 1.023 364 Y CA 0.598 58.754 58.100 0.094 0.000 1.020 364 Y CB 1.488 40.010 38.460 0.104 0.000 1.282 364 Y HN 1.548 nan 8.280 nan 0.000 0.454 365 G N 2.054 110.399 108.800 -0.758 0.000 2.601 365 G HA2 -0.152 3.805 3.960 -0.004 0.000 0.252 365 G HA3 -0.152 3.805 3.960 -0.004 0.000 0.252 365 G C -0.788 173.998 174.900 -0.191 0.000 1.294 365 G CA -0.335 44.468 45.100 -0.495 0.000 0.912 365 G HN 1.660 nan 8.290 nan 0.000 0.574 366 V N -1.772 118.072 119.914 -0.116 0.000 2.461 366 V HA 0.671 4.789 4.120 -0.004 0.000 0.275 366 V C 0.856 176.894 176.094 -0.093 0.000 1.047 366 V CA 0.554 62.801 62.300 -0.087 0.000 0.955 366 V CB 0.907 32.693 31.823 -0.061 0.000 0.988 366 V HN 2.428 nan 8.190 nan 0.000 0.471 367 N N 3.365 122.016 118.700 -0.082 0.000 2.688 367 N HA -0.116 4.622 4.740 -0.004 0.000 0.258 367 N C -2.069 173.377 175.510 -0.107 0.000 1.016 367 N CA 0.987 53.985 53.050 -0.086 0.000 0.747 367 N CB -0.676 37.759 38.487 -0.087 0.000 0.895 367 N HN 0.844 nan 8.380 nan 0.000 0.543 368 P HA 0.227 nan 4.420 nan 0.000 0.272 368 P C -2.579 174.682 177.300 -0.066 0.000 1.240 368 P CA -0.995 62.063 63.100 -0.070 0.000 0.791 368 P CB 0.078 31.776 31.700 -0.003 0.000 0.978 369 P HA 0.067 nan 4.420 nan 0.000 0.265 369 P C 0.619 177.856 177.300 -0.105 0.000 1.193 369 P CA 0.465 63.578 63.100 0.022 0.000 0.765 369 P CB 0.160 31.936 31.700 0.127 0.000 0.823 370 Q N 1.070 120.736 119.800 -0.224 0.000 2.280 370 Q HA 0.065 4.403 4.340 -0.004 0.000 0.228 370 Q C 0.102 175.548 176.000 -0.924 0.000 0.857 370 Q CA 0.800 56.292 55.803 -0.518 0.000 0.939 370 Q CB 0.429 28.805 28.738 -0.604 0.000 1.114 370 Q HN 0.641 nan 8.270 nan 0.000 0.514 371 H N 0.811 119.676 119.070 -0.341 0.000 2.551 371 H HA 0.280 4.833 4.556 -0.004 0.000 0.238 371 H C -2.276 172.952 175.328 -0.167 0.000 1.345 371 H CA -1.787 53.963 56.048 -0.498 0.000 1.105 371 H CB 0.720 30.352 29.762 -0.216 0.000 1.805 371 H HN 0.085 nan 8.280 nan 0.000 0.553 372 P HA -0.067 nan 4.420 nan 0.000 0.269 372 P C 0.187 177.789 177.300 0.504 0.000 1.209 372 P CA 0.047 63.317 63.100 0.283 0.000 0.776 372 P CB 1.015 32.857 31.700 0.237 0.000 0.876 373 H N 2.835 122.124 119.070 0.364 0.000 3.291 373 H HA 0.113 4.667 4.556 -0.004 0.000 0.256 373 H C -0.406 175.185 175.328 0.438 0.000 1.315 373 H CA 0.640 56.937 56.048 0.416 0.000 1.521 373 H CB -0.942 29.025 29.762 0.342 0.000 1.621 373 H HN 0.325 nan 8.280 nan 0.000 0.498 374 H N 4.595 123.764 119.070 0.165 0.000 3.149 374 H HA 0.170 4.724 4.556 -0.004 0.000 0.334 374 H C 0.465 175.633 175.328 -0.266 0.000 1.000 374 H CA -0.559 55.471 56.048 -0.030 0.000 1.415 374 H CB 0.798 30.644 29.762 0.140 0.000 1.819 374 H HN 0.705 nan 8.280 nan 0.000 0.486 375 R N 1.313 121.287 120.500 -0.878 0.000 2.080 375 R HA -0.095 4.243 4.340 -0.004 0.000 0.236 375 R C 1.431 177.491 176.300 -0.400 0.000 1.137 375 R CA 2.267 57.705 56.100 -1.103 0.000 0.943 375 R CB -0.028 29.475 30.300 -1.328 0.000 0.846 375 R HN 0.432 nan 8.270 nan 0.000 0.431 376 T N 0.534 115.043 114.554 -0.076 0.000 2.904 376 T HA -0.012 4.336 4.350 -0.004 0.000 0.267 376 T C 1.845 176.726 174.700 0.302 0.000 1.059 376 T CA 1.110 63.323 62.100 0.189 0.000 1.137 376 T CB -0.050 69.021 68.868 0.340 0.000 0.879 376 T HN 0.362 nan 8.240 nan 0.000 0.467 377 A N 0.843 123.904 122.820 0.401 0.000 1.929 377 A HA -0.095 4.222 4.320 -0.004 0.000 0.216 377 A C 2.044 179.518 177.584 -0.182 0.000 1.176 377 A CA 1.396 53.446 52.037 0.022 0.000 0.628 377 A CB -0.802 18.159 19.000 -0.065 0.000 0.816 377 A HN 0.713 nan 8.150 nan 0.000 0.444 378 H N -0.565 118.241 119.070 -0.440 0.000 2.299 378 H HA 0.068 4.622 4.556 -0.004 0.000 0.302 378 H C 1.403 176.505 175.328 -0.377 0.000 1.078 378 H CA 1.065 56.697 56.048 -0.693 0.000 1.323 378 H CB -0.227 29.265 29.762 -0.450 0.000 1.381 378 H HN 0.613 nan 8.280 nan 0.000 0.498 379 G N 1.254 109.817 108.800 -0.396 0.000 2.248 379 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.263 379 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.263 379 G C 0.033 174.652 174.900 -0.469 0.000 1.082 379 G CA 0.733 45.605 45.100 -0.379 0.000 0.863 379 G HN 0.628 nan 8.290 nan 0.000 0.495 380 S N -0.810 114.529 115.700 -0.602 0.000 2.576 380 S HA 0.443 4.910 4.470 -0.004 0.000 0.276 380 S C 1.118 175.607 174.600 -0.185 0.000 1.339 380 S CA 0.708 58.595 58.200 -0.522 0.000 1.039 380 S CB 0.221 63.262 63.200 -0.266 0.000 0.902 380 S HN 1.309 nan 8.310 nan 0.000 0.516 381 W N 2.419 123.619 121.300 -0.168 0.000 3.005 381 W HA 0.351 5.009 4.660 -0.004 0.000 0.374 381 W C 0.747 177.247 176.519 -0.032 0.000 1.076 381 W CA 0.093 57.393 57.345 -0.074 0.000 1.794 381 W CB -0.809 28.621 29.460 -0.051 0.000 1.113 381 W HN 0.661 nan 8.180 nan 0.000 0.584 382 T N -3.241 111.193 114.554 -0.201 0.000 3.231 382 T HA 0.125 4.472 4.350 -0.004 0.000 0.292 382 T C 0.256 174.913 174.700 -0.071 0.000 1.001 382 T CA 0.293 62.322 62.100 -0.118 0.000 0.920 382 T CB -0.396 68.322 68.868 -0.251 0.000 1.140 382 T HN 0.033 nan 8.240 nan 0.000 0.525 383 D N 1.525 121.874 120.400 -0.084 0.000 2.699 383 D HA -0.167 4.471 4.640 -0.004 0.000 0.239 383 D C -0.618 175.650 176.300 -0.053 0.000 1.136 383 D CA 0.951 54.898 54.000 -0.089 0.000 0.668 383 D CB -1.336 39.484 40.800 0.033 0.000 1.060 383 D HN 0.770 nan 8.370 nan 0.000 0.429 384 Q N 0.062 119.810 119.800 -0.087 0.000 2.274 384 Q HA 0.319 4.657 4.340 -0.004 0.000 0.268 384 Q C 0.993 176.821 176.000 -0.287 0.000 1.015 384 Q CA -0.576 55.120 55.803 -0.179 0.000 0.775 384 Q CB 1.610 30.234 28.738 -0.190 0.000 1.256 384 Q HN 0.278 nan 8.270 nan 0.000 0.442 385 M N 1.155 120.377 119.600 -0.630 0.000 2.374 385 M HA -0.120 4.358 4.480 -0.004 0.000 0.264 385 M C 1.509 177.489 176.300 -0.534 0.000 1.067 385 M CA 1.821 56.503 55.300 -1.031 0.000 1.103 385 M CB 0.313 32.195 32.600 -1.197 0.000 1.402 385 M HN 0.764 nan 8.290 nan 0.000 0.444 386 T N -3.538 110.813 114.554 -0.338 0.000 3.081 386 T HA 0.113 4.461 4.350 -0.004 0.000 0.250 386 T C 0.653 175.249 174.700 -0.173 0.000 1.100 386 T CA 0.117 62.069 62.100 -0.246 0.000 1.038 386 T CB 0.058 68.803 68.868 -0.204 0.000 0.962 386 T HN 0.215 nan 8.240 nan 0.000 0.516 387 S N 2.703 118.308 115.700 -0.158 0.000 2.614 387 S HA 0.559 5.027 4.470 -0.004 0.000 0.288 387 S C -2.940 171.412 174.600 -0.412 0.000 1.137 387 S CA -1.646 56.400 58.200 -0.257 0.000 0.992 387 S CB 1.821 64.822 63.200 -0.332 0.000 1.026 387 S HN 0.065 nan 8.310 nan 0.000 0.486 388 P HA 0.162 nan 4.420 nan 0.000 0.273 388 P C 0.648 177.861 177.300 -0.145 0.000 1.250 388 P CA -0.160 62.695 63.100 -0.409 0.000 0.793 388 P CB 0.190 31.454 31.700 -0.726 0.000 1.011 389 T N -2.968 111.548 114.554 -0.064 0.000 3.252 389 T HA 0.135 4.483 4.350 -0.004 0.000 0.250 389 T C 0.346 175.194 174.700 0.245 0.000 1.123 389 T CA 0.225 62.360 62.100 0.060 0.000 1.006 389 T CB -1.306 67.617 68.868 0.092 0.000 0.992 389 T HN 0.548 nan 8.240 nan 0.000 0.547 390 Y N -2.070 118.368 120.300 0.229 0.000 2.625 390 Y HA 0.691 5.239 4.550 -0.003 0.000 0.338 390 Y C -0.909 175.219 175.900 0.380 0.000 1.123 390 Y CA -2.132 56.146 58.100 0.297 0.000 1.046 390 Y CB 0.462 39.014 38.460 0.153 0.000 1.299 390 Y HN -0.092 nan 8.280 nan 0.000 0.464 391 H N 2.011 121.194 119.070 0.189 0.000 2.690 391 H HA 0.413 4.967 4.556 -0.004 0.000 0.314 391 H C 0.697 176.019 175.328 -0.011 0.000 1.069 391 H CA -0.405 55.690 56.048 0.077 0.000 1.436 391 H CB 1.316 31.080 29.762 0.003 0.000 1.462 391 H HN 0.667 nan 8.280 nan 0.000 0.511 392 R N 2.114 122.492 120.500 -0.203 0.000 2.235 392 R HA -0.007 4.331 4.340 -0.004 0.000 0.213 392 R C -0.133 175.799 176.300 -0.613 0.000 1.059 392 R CA 0.760 56.647 56.100 -0.355 0.000 0.997 392 R CB 0.182 30.065 30.300 -0.695 0.000 0.884 392 R HN 0.598 nan 8.270 nan 0.000 0.462 393 H N -1.154 117.687 119.070 -0.382 0.000 2.797 393 H HA 0.259 4.813 4.556 -0.003 0.000 0.372 393 H C -0.567 174.386 175.328 -0.625 0.000 1.168 393 H CA -0.648 54.922 56.048 -0.798 0.000 1.163 393 H CB 2.012 30.677 29.762 -1.829 0.000 1.778 393 H HN -0.239 nan 8.280 nan 0.000 0.551 394 T N 2.430 116.663 114.554 -0.536 0.000 2.801 394 T HA 0.246 4.594 4.350 -0.004 0.000 0.306 394 T C 0.825 175.187 174.700 -0.563 0.000 1.020 394 T CA -0.486 61.309 62.100 -0.508 0.000 0.948 394 T CB 0.090 68.559 68.868 -0.664 0.000 0.962 394 T HN 0.402 nan 8.240 nan 0.000 0.465 395 I N 5.081 125.437 120.570 -0.356 0.000 2.213 395 I HA 0.245 4.413 4.170 -0.004 0.000 0.295 395 I C -0.521 175.660 176.117 0.106 0.000 1.172 395 I CA -0.703 60.476 61.300 -0.202 0.000 1.443 395 I CB -0.363 37.600 38.000 -0.061 0.000 1.491 395 I HN 0.564 nan 8.210 nan 0.000 0.652 396 Y N 4.904 125.385 120.300 0.302 0.000 2.904 396 Y HA 0.126 4.674 4.550 -0.004 0.000 0.336 396 Y C 1.719 177.886 175.900 0.445 0.000 1.263 396 Y CA 1.366 59.732 58.100 0.442 0.000 1.547 396 Y CB 0.218 39.052 38.460 0.623 0.000 1.272 396 Y HN 0.743 nan 8.280 nan 0.000 0.596 397 G N 0.934 109.999 108.800 0.441 0.000 2.253 397 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.251 397 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.251 397 G C 0.401 175.330 174.900 0.049 0.000 0.998 397 G CA -0.187 45.074 45.100 0.268 0.000 0.621 397 G HN 1.184 nan 8.290 nan 0.000 0.524 398 A N 0.478 123.240 122.820 -0.096 0.000 2.545 398 A HA 0.538 4.856 4.320 -0.004 0.000 0.253 398 A C 0.347 177.780 177.584 -0.252 0.000 1.074 398 A CA 0.663 52.377 52.037 -0.538 0.000 0.760 398 A CB 0.360 19.158 19.000 -0.337 0.000 1.005 398 A HN 1.547 nan 8.150 nan 0.000 0.506 399 L N 5.638 126.678 121.223 -0.304 0.000 2.260 399 L HA 0.468 4.806 4.340 -0.004 0.000 0.289 399 L C 0.381 177.222 176.870 -0.049 0.000 1.057 399 L CA -0.120 54.583 54.840 -0.230 0.000 0.811 399 L CB 0.880 42.637 42.059 -0.504 0.000 1.184 399 L HN 0.695 nan 8.230 nan 0.000 0.429 400 V N 3.335 123.264 119.914 0.026 0.000 3.185 400 V HA 0.463 4.581 4.120 -0.004 0.000 0.305 400 V C 1.510 177.661 176.094 0.095 0.000 1.090 400 V CA 0.311 62.707 62.300 0.160 0.000 1.107 400 V CB 0.140 32.104 31.823 0.235 0.000 1.061 400 V HN 0.866 nan 8.190 nan 0.000 0.480 401 G N 1.113 110.043 108.800 0.217 0.000 2.599 401 G HA2 0.290 4.247 3.960 -0.004 0.000 0.219 401 G HA3 0.290 4.247 3.960 -0.004 0.000 0.219 401 G C 0.990 175.798 174.900 -0.153 0.000 1.193 401 G CA 1.218 46.338 45.100 0.033 0.000 0.778 401 G HN 2.282 nan 8.290 nan 0.000 0.589 402 G N -1.549 107.203 108.800 -0.079 0.000 2.381 402 G HA2 0.263 4.221 3.960 -0.004 0.000 0.672 402 G HA3 0.263 4.221 3.960 -0.004 0.000 0.672 402 G C -3.099 171.791 174.900 -0.018 0.000 1.324 402 G CA -0.230 44.713 45.100 -0.261 0.000 0.975 402 G HN 0.432 nan 8.290 nan 0.000 0.593 403 P HA 0.373 nan 4.420 nan 0.000 0.279 403 P C -0.389 177.080 177.300 0.282 0.000 1.282 403 P CA 0.074 63.287 63.100 0.188 0.000 0.788 403 P CB 0.610 32.413 31.700 0.172 0.000 1.139 404 D N -0.757 119.747 120.400 0.174 0.000 2.478 404 D HA 0.025 4.663 4.640 -0.004 0.000 0.269 404 D C 1.056 177.088 176.300 -0.446 0.000 1.232 404 D CA -0.477 53.577 54.000 0.090 0.000 1.059 404 D CB -0.628 40.148 40.800 -0.040 0.000 1.104 404 D HN 0.291 nan 8.370 nan 0.000 0.566 405 N N -0.951 117.008 118.700 -1.235 0.000 2.609 405 N HA -0.096 4.642 4.740 -0.004 0.000 0.190 405 N C 0.566 175.695 175.510 -0.634 0.000 1.157 405 N CA 0.793 52.913 53.050 -1.549 0.000 0.918 405 N CB -0.357 37.105 38.487 -1.709 0.000 0.978 405 N HN 0.461 nan 8.380 nan 0.000 0.448 406 A N -0.263 122.334 122.820 -0.370 0.000 2.594 406 A HA 0.267 4.585 4.320 -0.004 0.000 0.287 406 A C -0.005 177.543 177.584 -0.060 0.000 1.227 406 A CA -0.236 51.696 52.037 -0.176 0.000 0.952 406 A CB 0.103 19.023 19.000 -0.135 0.000 1.161 406 A HN 0.139 nan 8.150 nan 0.000 0.524 407 D N -1.155 119.226 120.400 -0.032 0.000 3.046 407 D HA -0.153 4.485 4.640 -0.004 0.000 0.210 407 D C 0.726 177.121 176.300 0.158 0.000 1.124 407 D CA 1.421 55.495 54.000 0.124 0.000 0.986 407 D CB -1.505 39.399 40.800 0.173 0.000 1.118 407 D HN 0.701 nan 8.370 nan 0.000 0.416 408 G N 0.339 109.193 108.800 0.090 0.000 2.378 408 G HA2 0.349 4.307 3.960 -0.004 0.000 0.255 408 G HA3 0.349 4.307 3.960 -0.004 0.000 0.255 408 G C -0.812 174.217 174.900 0.215 0.000 1.270 408 G CA -0.093 45.074 45.100 0.111 0.000 0.876 408 G HN 0.213 nan 8.290 nan 0.000 0.521 409 Y N 0.984 121.336 120.300 0.087 0.000 2.433 409 Y HA 0.550 5.098 4.550 -0.004 0.000 0.337 409 Y C -0.558 175.384 175.900 0.071 0.000 1.026 409 Y CA -0.943 57.229 58.100 0.119 0.000 1.037 409 Y CB 1.984 40.614 38.460 0.283 0.000 1.245 409 Y HN 0.489 nan 8.280 nan 0.000 0.443 410 T N 5.312 119.467 114.554 -0.665 0.000 2.864 410 T HA 0.131 4.478 4.350 -0.004 0.000 0.310 410 T C -1.238 173.001 174.700 -0.770 0.000 1.040 410 T CA -0.547 61.217 62.100 -0.560 0.000 0.977 410 T CB 0.421 69.114 68.868 -0.292 0.000 0.976 410 T HN 0.580 nan 8.240 nan 0.000 0.459 411 D N 4.381 124.376 120.400 -0.675 0.000 2.455 411 D HA 0.111 4.749 4.640 -0.004 0.000 0.234 411 D C 0.157 176.393 176.300 -0.105 0.000 1.224 411 D CA -0.290 53.516 54.000 -0.323 0.000 0.999 411 D CB 0.181 40.967 40.800 -0.023 0.000 1.072 411 D HN 0.689 nan 8.370 nan 0.000 0.514 412 E N 2.185 122.312 120.200 -0.122 0.000 2.314 412 E HA 0.234 4.582 4.350 -0.004 0.000 0.272 412 E C 0.556 177.136 176.600 -0.034 0.000 0.884 412 E CA -0.876 55.448 56.400 -0.127 0.000 0.753 412 E CB 1.308 30.899 29.700 -0.182 0.000 1.213 412 E HN 0.196 nan 8.360 nan 0.000 0.432 413 I N 2.131 122.677 120.570 -0.040 0.000 2.335 413 I HA -0.312 3.856 4.170 -0.004 0.000 0.251 413 I C 1.117 177.324 176.117 0.150 0.000 1.129 413 I CA 1.914 63.258 61.300 0.074 0.000 1.402 413 I CB -0.057 37.903 38.000 -0.067 0.000 1.069 413 I HN 0.591 nan 8.210 nan 0.000 0.424 414 N N -0.406 118.295 118.700 0.002 0.000 2.467 414 N HA -0.136 4.602 4.740 -0.004 0.000 0.184 414 N C 0.755 176.244 175.510 -0.035 0.000 1.106 414 N CA 0.236 53.302 53.050 0.027 0.000 0.892 414 N CB -0.794 37.648 38.487 -0.076 0.000 0.969 414 N HN 0.352 nan 8.380 nan 0.000 0.454 415 N N 0.609 119.257 118.700 -0.087 0.000 2.968 415 N HA -0.029 4.709 4.740 -0.004 0.000 0.271 415 N C -0.039 175.345 175.510 -0.210 0.000 1.174 415 N CA -0.560 52.354 53.050 -0.226 0.000 1.096 415 N CB 0.031 38.402 38.487 -0.193 0.000 1.403 415 N HN 0.362 nan 8.380 nan 0.000 0.522 416 Y N 0.646 120.774 120.300 -0.287 0.000 2.632 416 Y HA 0.095 4.643 4.550 -0.004 0.000 0.301 416 Y C 1.209 176.949 175.900 -0.267 0.000 1.172 416 Y CA -0.152 57.736 58.100 -0.354 0.000 1.328 416 Y CB -0.147 37.897 38.460 -0.692 0.000 1.016 416 Y HN 0.129 nan 8.280 nan 0.000 0.529 417 V N 0.985 120.538 119.914 -0.601 0.000 2.446 417 V HA -0.092 4.025 4.120 -0.004 0.000 0.244 417 V C 2.226 178.097 176.094 -0.372 0.000 1.039 417 V CA 1.931 63.732 62.300 -0.832 0.000 1.045 417 V CB -1.061 30.101 31.823 -1.103 0.000 0.681 417 V HN 0.693 nan 8.190 nan 0.000 0.459 418 N N -0.871 117.706 118.700 -0.204 0.000 2.250 418 N HA 0.050 4.788 4.740 -0.004 0.000 0.190 418 N C 1.241 176.860 175.510 0.181 0.000 1.116 418 N CA 0.628 53.679 53.050 0.002 0.000 0.881 418 N CB -0.006 38.496 38.487 0.025 0.000 1.006 418 N HN 0.433 nan 8.380 nan 0.000 0.491 419 N N -0.007 118.782 118.700 0.148 0.000 2.238 419 N HA 0.144 4.882 4.740 -0.004 0.000 0.235 419 N C -0.583 175.110 175.510 0.305 0.000 1.209 419 N CA -0.209 52.996 53.050 0.257 0.000 0.879 419 N CB 0.455 39.051 38.487 0.182 0.000 1.136 419 N HN 0.677 nan 8.380 nan 0.000 0.517 420 E N 0.285 120.679 120.200 0.323 0.000 2.280 420 E HA 0.415 4.763 4.350 -0.004 0.000 0.261 420 E C -0.328 176.469 176.600 0.329 0.000 1.088 420 E CA -0.665 55.954 56.400 0.365 0.000 0.915 420 E CB 1.006 30.907 29.700 0.334 0.000 1.141 420 E HN 0.249 nan 8.360 nan 0.000 0.433 421 I N -1.310 119.398 120.570 0.229 0.000 2.785 421 I HA 0.905 5.073 4.170 -0.004 0.000 0.302 421 I C -0.937 175.182 176.117 0.004 0.000 1.069 421 I CA -0.969 60.398 61.300 0.111 0.000 1.045 421 I CB 2.145 40.230 38.000 0.142 0.000 1.236 421 I HN 0.555 nan 8.210 nan 0.000 0.429 422 A N 3.008 125.762 122.820 -0.111 0.000 2.601 422 A HA 0.479 4.797 4.320 -0.004 0.000 0.291 422 A C 0.248 178.027 177.584 0.325 0.000 1.075 422 A CA -0.515 51.555 52.037 0.056 0.000 0.671 422 A CB 0.820 19.643 19.000 -0.295 0.000 1.277 422 A HN 0.938 nan 8.150 nan 0.000 0.417 423 C N 0.616 120.158 119.300 0.404 0.000 2.388 423 C HA -0.156 4.302 4.460 -0.004 0.000 0.277 423 C C 2.557 177.907 174.990 0.601 0.000 1.210 423 C CA 1.858 61.203 59.018 0.545 0.000 1.743 423 C CB -0.988 27.032 27.740 0.465 0.000 2.047 423 C HN 0.959 nan 8.230 nan 0.000 0.458 424 D N -0.634 120.083 120.400 0.528 0.000 2.218 424 D HA -0.200 4.438 4.640 -0.004 0.000 0.204 424 D C 1.649 178.337 176.300 0.646 0.000 0.976 424 D CA 1.437 55.829 54.000 0.654 0.000 0.853 424 D CB -0.604 40.555 40.800 0.598 0.000 0.939 424 D HN 0.469 nan 8.370 nan 0.000 0.481 425 Y N 1.272 121.756 120.300 0.306 0.000 2.224 425 Y HA -0.082 4.466 4.550 -0.004 0.000 0.289 425 Y C 1.900 177.881 175.900 0.134 0.000 1.146 425 Y CA 0.992 59.183 58.100 0.151 0.000 1.182 425 Y CB -0.911 37.587 38.460 0.064 0.000 0.983 425 Y HN 0.047 nan 8.280 nan 0.000 0.524 426 N N -0.796 118.137 118.700 0.388 0.000 2.336 426 N HA 0.131 4.868 4.740 -0.004 0.000 0.189 426 N C 1.714 177.530 175.510 0.512 0.000 1.113 426 N CA 0.566 53.859 53.050 0.404 0.000 0.858 426 N CB -0.009 38.602 38.487 0.207 0.000 0.970 426 N HN 0.234 nan 8.380 nan 0.000 0.471 427 A N 0.400 123.514 122.820 0.491 0.000 1.828 427 A HA -0.008 4.309 4.320 -0.004 0.000 0.215 427 A C 2.284 179.940 177.584 0.120 0.000 1.203 427 A CA 1.854 54.079 52.037 0.314 0.000 0.614 427 A CB -1.333 17.837 19.000 0.284 0.000 0.844 427 A HN 0.321 nan 8.150 nan 0.000 0.445 428 G N -1.763 107.125 108.800 0.148 0.000 2.422 428 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.218 428 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.218 428 G C 1.521 176.429 174.900 0.014 0.000 1.140 428 G CA 0.936 46.038 45.100 0.003 0.000 0.775 428 G HN 0.507 nan 8.290 nan 0.000 0.545 429 F N 1.888 121.830 119.950 -0.014 0.000 2.091 429 F HA -0.210 4.315 4.527 -0.004 0.000 0.299 429 F C 2.880 178.658 175.800 -0.036 0.000 1.103 429 F CA 1.895 59.885 58.000 -0.017 0.000 1.228 429 F CB -0.141 38.865 39.000 0.009 0.000 0.984 429 F HN 0.145 nan 8.300 nan 0.000 0.477 430 T N -0.165 114.358 114.554 -0.052 0.000 2.720 430 T HA -0.180 4.167 4.350 -0.004 0.000 0.268 430 T C 1.984 176.571 174.700 -0.189 0.000 1.037 430 T CA 1.393 63.407 62.100 -0.144 0.000 1.144 430 T CB -1.134 67.774 68.868 0.066 0.000 0.864 430 T HN 0.519 nan 8.240 nan 0.000 0.444 431 G N 0.869 109.445 108.800 -0.373 0.000 2.408 431 G HA2 0.002 3.960 3.960 -0.004 0.000 0.217 431 G HA3 0.002 3.960 3.960 -0.004 0.000 0.217 431 G C 1.796 176.631 174.900 -0.109 0.000 1.150 431 G CA 0.820 45.581 45.100 -0.566 0.000 0.776 431 G HN 0.588 nan 8.290 nan 0.000 0.542 432 A N 0.402 123.200 122.820 -0.036 0.000 1.969 432 A HA 0.195 4.513 4.320 -0.004 0.000 0.218 432 A C 2.389 179.948 177.584 -0.042 0.000 1.169 432 A CA 0.919 53.013 52.037 0.097 0.000 0.635 432 A CB -0.295 18.775 19.000 0.115 0.000 0.810 432 A HN 0.349 nan 8.150 nan 0.000 0.445 433 L N -0.845 120.277 121.223 -0.169 0.000 2.093 433 L HA -0.169 4.168 4.340 -0.004 0.000 0.208 433 L C 3.089 179.896 176.870 -0.105 0.000 1.085 433 L CA 0.954 55.678 54.840 -0.193 0.000 0.755 433 L CB -0.520 41.303 42.059 -0.392 0.000 0.904 433 L HN 0.439 nan 8.230 nan 0.000 0.435 434 A N 0.116 122.855 122.820 -0.135 0.000 1.902 434 A HA -0.217 4.101 4.320 -0.004 0.000 0.217 434 A C 2.326 179.896 177.584 -0.024 0.000 1.181 434 A CA 1.618 53.552 52.037 -0.171 0.000 0.623 434 A CB -0.317 18.491 19.000 -0.320 0.000 0.818 434 A HN 0.307 nan 8.150 nan 0.000 0.443 435 K N -1.231 119.171 120.400 0.003 0.000 2.097 435 K HA -0.043 4.275 4.320 -0.004 0.000 0.205 435 K C 1.949 178.527 176.600 -0.037 0.000 1.050 435 K CA 1.247 57.544 56.287 0.017 0.000 0.938 435 K CB -0.216 32.313 32.500 0.049 0.000 0.718 435 K HN 0.347 nan 8.250 nan 0.000 0.442 436 M N -0.305 119.217 119.600 -0.130 0.000 2.200 436 M HA -0.128 4.349 4.480 -0.004 0.000 0.265 436 M C 2.075 178.241 176.300 -0.224 0.000 1.066 436 M CA 1.341 56.422 55.300 -0.365 0.000 1.127 436 M CB -0.813 31.281 32.600 -0.843 0.000 1.379 436 M HN 0.123 nan 8.290 nan 0.000 0.420 437 Y N 1.579 121.810 120.300 -0.114 0.000 2.145 437 Y HA -0.243 4.305 4.550 -0.004 0.000 0.286 437 Y C 2.461 178.366 175.900 0.009 0.000 1.145 437 Y CA 2.153 60.270 58.100 0.028 0.000 1.148 437 Y CB -0.416 38.036 38.460 -0.013 0.000 0.981 437 Y HN 0.226 nan 8.280 nan 0.000 0.507 438 K N -1.333 118.995 120.400 -0.121 0.000 2.152 438 K HA -0.300 4.017 4.320 -0.004 0.000 0.206 438 K C 1.998 178.515 176.600 -0.138 0.000 1.048 438 K CA 2.017 58.199 56.287 -0.175 0.000 0.933 438 K CB -0.439 32.051 32.500 -0.017 0.000 0.721 438 K HN 0.569 nan 8.250 nan 0.000 0.447 439 H N -0.939 118.037 119.070 -0.157 0.000 2.399 439 H HA 0.176 4.730 4.556 -0.004 0.000 0.300 439 H C 1.066 176.341 175.328 -0.087 0.000 1.048 439 H CA 1.760 57.741 56.048 -0.112 0.000 1.370 439 H CB 0.440 30.145 29.762 -0.096 0.000 1.428 439 H HN 0.094 nan 8.280 nan 0.000 0.534 440 S N -0.493 115.153 115.700 -0.090 0.000 2.603 440 S HA 0.387 4.855 4.470 -0.004 0.000 0.232 440 S C 0.704 175.352 174.600 0.080 0.000 1.016 440 S CA 0.126 58.329 58.200 0.005 0.000 0.976 440 S CB 1.006 64.374 63.200 0.281 0.000 0.921 440 S HN 0.914 nan 8.310 nan 0.000 0.516 441 G N 1.174 109.956 108.800 -0.029 0.000 2.598 441 G HA2 0.267 4.225 3.960 -0.004 0.000 0.244 441 G HA3 0.267 4.225 3.960 -0.004 0.000 0.244 441 G C 0.153 175.227 174.900 0.291 0.000 1.302 441 G CA -0.332 44.742 45.100 -0.043 0.000 0.903 441 G HN 1.561 nan 8.290 nan 0.000 0.575 442 G N -1.202 107.741 108.800 0.238 0.000 3.353 442 G HA2 0.438 4.395 3.960 -0.004 0.000 0.682 442 G HA3 0.438 4.395 3.960 -0.004 0.000 0.682 442 G C -0.789 174.259 174.900 0.248 0.000 1.192 442 G CA 0.487 45.707 45.100 0.201 0.000 1.111 442 G HN 1.109 nan 8.290 nan 0.000 0.493 443 D N 3.458 123.947 120.400 0.149 0.000 2.390 443 D HA 0.392 5.030 4.640 -0.004 0.000 0.249 443 D C -1.671 174.649 176.300 0.033 0.000 1.144 443 D CA -0.462 53.606 54.000 0.114 0.000 0.880 443 D CB 1.307 42.153 40.800 0.076 0.000 1.182 443 D HN 0.206 nan 8.370 nan 0.000 0.451 444 P HA 0.120 nan 4.420 nan 0.000 0.273 444 P C 0.106 177.369 177.300 -0.062 0.000 1.250 444 P CA -0.311 62.743 63.100 -0.075 0.000 0.793 444 P CB 0.692 32.330 31.700 -0.103 0.000 1.011 445 I N 2.433 122.927 120.570 -0.127 0.000 2.471 445 I HA 0.117 4.285 4.170 -0.004 0.000 0.286 445 I C -1.935 174.193 176.117 0.018 0.000 1.079 445 I CA -1.911 59.337 61.300 -0.088 0.000 1.398 445 I CB 0.291 38.147 38.000 -0.240 0.000 1.403 445 I HN 0.155 nan 8.210 nan 0.000 0.530 446 P HA 0.008 nan 4.420 nan 0.000 0.267 446 P C -0.486 176.879 177.300 0.108 0.000 1.205 446 P CA 0.059 63.203 63.100 0.073 0.000 0.765 446 P CB 0.210 31.946 31.700 0.060 0.000 0.828 447 N N 0.692 119.459 118.700 0.112 0.000 2.699 447 N HA -0.241 4.497 4.740 -0.004 0.000 0.256 447 N C -0.396 175.186 175.510 0.121 0.000 0.993 447 N CA 0.625 53.741 53.050 0.111 0.000 0.759 447 N CB -1.398 37.139 38.487 0.084 0.000 0.906 447 N HN 0.377 nan 8.380 nan 0.000 0.541 448 F N 1.825 121.741 119.950 -0.056 0.000 2.495 448 F HA 0.222 4.747 4.527 -0.004 0.000 0.365 448 F C 0.947 176.691 175.800 -0.094 0.000 1.090 448 F CA -0.124 57.820 58.000 -0.093 0.000 1.235 448 F CB 0.594 39.504 39.000 -0.149 0.000 1.119 448 F HN 0.090 nan 8.300 nan 0.000 0.562 449 K N 4.500 124.457 120.400 -0.738 0.000 2.509 449 K HA 0.748 5.066 4.320 -0.004 0.000 0.266 449 K C -1.856 174.349 176.600 -0.659 0.000 0.987 449 K CA -0.794 55.172 56.287 -0.535 0.000 0.868 449 K CB 1.363 33.742 32.500 -0.201 0.000 1.421 449 K HN 0.501 nan 8.250 nan 0.000 0.444 450 A N 2.124 124.819 122.820 -0.208 0.000 3.219 450 A HA 0.351 4.669 4.320 -0.004 0.000 0.314 450 A C -0.510 177.244 177.584 0.283 0.000 1.081 450 A CA -0.713 51.406 52.037 0.138 0.000 0.995 450 A CB -0.410 18.947 19.000 0.595 0.000 1.067 450 A HN 0.474 nan 8.150 nan 0.000 0.533 451 I N 1.937 122.596 120.570 0.149 0.000 2.281 451 I HA 0.175 4.343 4.170 -0.004 0.000 0.293 451 I C 0.264 176.504 176.117 0.205 0.000 1.085 451 I CA 0.116 61.529 61.300 0.188 0.000 1.257 451 I CB -0.240 37.816 38.000 0.093 0.000 1.430 451 I HN 0.522 nan 8.210 nan 0.000 0.489 452 E N 5.632 126.019 120.200 0.313 0.000 2.318 452 E HA 0.335 4.683 4.350 -0.004 0.000 0.265 452 E C -0.292 176.312 176.600 0.007 0.000 1.069 452 E CA -0.899 55.641 56.400 0.233 0.000 0.893 452 E CB 1.571 31.527 29.700 0.428 0.000 1.076 452 E HN 0.348 nan 8.360 nan 0.000 0.414 453 K N 1.394 121.749 120.400 -0.074 0.000 2.270 453 K HA 0.198 4.515 4.320 -0.004 0.000 0.276 453 K C -0.069 176.187 176.600 -0.572 0.000 1.023 453 K CA -0.590 55.563 56.287 -0.223 0.000 0.955 453 K CB 0.596 33.017 32.500 -0.132 0.000 0.975 453 K HN 0.307 nan 8.250 nan 0.000 0.471 454 I N 3.646 123.774 120.570 -0.736 0.000 2.505 454 I HA -0.068 4.100 4.170 -0.004 0.000 0.287 454 I C 1.657 177.344 176.117 -0.716 0.000 1.104 454 I CA 0.631 61.195 61.300 -1.227 0.000 1.387 454 I CB 0.042 37.636 38.000 -0.678 0.000 1.404 454 I HN 0.767 nan 8.210 nan 0.000 0.528 455 T N 2.244 116.392 114.554 -0.677 0.000 3.086 455 T HA 0.095 4.443 4.350 -0.004 0.000 0.250 455 T C 0.512 175.229 174.700 0.030 0.000 1.074 455 T CA -0.315 61.706 62.100 -0.132 0.000 0.988 455 T CB -0.211 68.710 68.868 0.089 0.000 0.988 455 T HN 0.727 nan 8.240 nan 0.000 0.530 456 N N 0.147 118.870 118.700 0.038 0.000 2.367 456 N HA 0.112 4.849 4.740 -0.004 0.000 0.278 456 N C -2.187 173.343 175.510 0.032 0.000 1.117 456 N CA -0.655 52.452 53.050 0.096 0.000 0.867 456 N CB 1.493 40.096 38.487 0.194 0.000 1.649 456 N HN -0.102 nan 8.380 nan 0.000 0.479 457 D N 1.619 122.017 120.400 -0.004 0.000 2.472 457 D HA -0.018 4.620 4.640 -0.004 0.000 0.248 457 D C 0.936 177.171 176.300 -0.109 0.000 1.174 457 D CA 0.544 54.529 54.000 -0.025 0.000 0.883 457 D CB 1.332 42.119 40.800 -0.021 0.000 1.149 457 D HN 0.537 nan 8.370 nan 0.000 0.488 458 E N 0.617 120.799 120.200 -0.030 0.000 2.150 458 E HA -0.061 4.286 4.350 -0.004 0.000 0.193 458 E C 0.182 176.698 176.600 -0.139 0.000 0.985 458 E CA 0.722 57.099 56.400 -0.037 0.000 0.814 458 E CB 0.479 30.235 29.700 0.094 0.000 0.752 458 E HN 0.192 nan 8.360 nan 0.000 0.466 459 V N 2.241 122.064 119.914 -0.152 0.000 2.524 459 V HA 0.333 4.451 4.120 -0.004 0.000 0.297 459 V C -0.228 175.630 176.094 -0.394 0.000 1.035 459 V CA -0.705 61.490 62.300 -0.175 0.000 0.867 459 V CB 1.519 33.317 31.823 -0.041 0.000 1.004 459 V HN 0.111 nan 8.190 nan 0.000 0.426 460 I N 2.412 122.700 120.570 -0.471 0.000 3.206 460 I HA 0.799 4.967 4.170 -0.004 0.000 0.313 460 I C -1.169 174.757 176.117 -0.318 0.000 1.103 460 I CA -1.154 59.617 61.300 -0.881 0.000 0.985 460 I CB 2.608 40.088 38.000 -0.867 0.000 1.240 460 I HN 0.584 nan 8.210 nan 0.000 0.464 461 I N 1.584 122.033 120.570 -0.201 0.000 2.619 461 I HA 0.489 4.657 4.170 -0.004 0.000 0.292 461 I C -1.364 174.810 176.117 0.095 0.000 1.100 461 I CA -0.484 60.823 61.300 0.010 0.000 1.043 461 I CB 1.964 39.962 38.000 -0.004 0.000 1.239 461 I HN 0.692 nan 8.210 nan 0.000 0.420 462 K N 5.895 126.363 120.400 0.113 0.000 2.318 462 K HA 0.901 5.218 4.320 -0.004 0.000 0.249 462 K C -1.215 175.429 176.600 0.072 0.000 0.942 462 K CA -0.759 55.601 56.287 0.121 0.000 0.808 462 K CB 2.300 34.912 32.500 0.186 0.000 1.189 462 K HN 0.647 nan 8.250 nan 0.000 0.428 463 A N 0.802 123.660 122.820 0.063 0.000 2.593 463 A HA 0.925 5.242 4.320 -0.004 0.000 0.290 463 A C -1.086 176.517 177.584 0.030 0.000 1.126 463 A CA -0.546 51.518 52.037 0.045 0.000 0.695 463 A CB 2.108 21.146 19.000 0.063 0.000 1.290 463 A HN 0.752 nan 8.150 nan 0.000 0.414 464 G N -0.850 107.957 108.800 0.012 0.000 2.576 464 G HA2 0.545 4.503 3.960 -0.004 0.000 0.290 464 G HA3 0.545 4.503 3.960 -0.004 0.000 0.290 464 G C -1.675 173.212 174.900 -0.021 0.000 1.442 464 G CA -0.590 44.505 45.100 -0.007 0.000 0.792 464 G HN 1.103 nan 8.290 nan 0.000 0.491 465 L N 2.051 123.260 121.223 -0.024 0.000 2.325 465 L HA 0.298 4.636 4.340 -0.004 0.000 0.284 465 L C 0.995 177.869 176.870 0.006 0.000 1.089 465 L CA -0.023 54.816 54.840 -0.000 0.000 0.836 465 L CB 0.204 42.269 42.059 0.011 0.000 1.184 465 L HN 0.881 nan 8.230 nan 0.000 0.444 466 N N 2.514 121.213 118.700 -0.002 0.000 2.132 466 N HA -0.058 4.680 4.740 -0.004 0.000 0.187 466 N C -0.109 175.425 175.510 0.041 0.000 1.038 466 N CA 0.931 53.986 53.050 0.007 0.000 0.846 466 N CB 0.409 38.888 38.487 -0.014 0.000 1.012 466 N HN 0.752 nan 8.380 nan 0.000 0.429 467 S N -0.695 115.057 115.700 0.086 0.000 2.537 467 S HA 0.403 4.870 4.470 -0.004 0.000 0.271 467 S C -0.590 174.133 174.600 0.206 0.000 1.148 467 S CA -0.934 57.351 58.200 0.143 0.000 0.868 467 S CB 1.810 65.116 63.200 0.176 0.000 1.115 467 S HN 0.284 nan 8.310 nan 0.000 0.461 468 T N -0.926 113.636 114.554 0.015 0.000 2.883 468 T HA 1.001 5.348 4.350 -0.004 0.000 0.284 468 T C 0.263 174.457 174.700 -0.844 0.000 1.041 468 T CA -0.537 61.363 62.100 -0.333 0.000 1.007 468 T CB 1.304 70.107 68.868 -0.109 0.000 1.220 468 T HN 1.881 nan 8.240 nan 0.000 0.552 469 G N -0.131 108.054 108.800 -1.026 0.000 2.523 469 G HA2 0.557 4.515 3.960 -0.004 0.000 0.291 469 G HA3 0.557 4.515 3.960 -0.004 0.000 0.291 469 G C -2.572 172.080 174.900 -0.414 0.000 1.450 469 G CA -0.955 43.679 45.100 -0.776 0.000 0.790 469 G HN 0.506 nan 8.290 nan 0.000 0.496 470 P HA -0.035 nan 4.420 nan 0.000 0.228 470 P C 0.501 177.755 177.300 -0.077 0.000 1.151 470 P CA 1.055 64.102 63.100 -0.089 0.000 0.770 470 P CB 0.211 31.869 31.700 -0.070 0.000 0.786 471 N N -1.487 117.105 118.700 -0.180 0.000 2.240 471 N HA 0.029 4.767 4.740 -0.004 0.000 0.240 471 N C -0.252 174.931 175.510 -0.545 0.000 1.277 471 N CA -0.679 52.226 53.050 -0.241 0.000 0.873 471 N CB -0.135 38.252 38.487 -0.167 0.000 1.222 471 N HN 0.214 nan 8.380 nan 0.000 0.507 472 Y N -2.076 117.788 120.300 -0.726 0.000 2.741 472 Y HA 0.695 5.243 4.550 -0.003 0.000 0.339 472 Y C -1.749 173.962 175.900 -0.316 0.000 1.226 472 Y CA -0.928 56.644 58.100 -0.880 0.000 1.072 472 Y CB 0.669 38.836 38.460 -0.489 0.000 1.331 472 Y HN -0.134 nan 8.280 nan 0.000 0.453 473 T N 2.136 116.781 114.554 0.152 0.000 2.991 473 T HA 0.376 4.723 4.350 -0.004 0.000 0.303 473 T C -1.732 173.097 174.700 0.215 0.000 1.015 473 T CA -0.661 61.620 62.100 0.302 0.000 1.007 473 T CB 1.644 70.796 68.868 0.473 0.000 1.034 473 T HN 0.715 nan 8.240 nan 0.000 0.446 474 E N 3.750 124.051 120.200 0.168 0.000 2.165 474 E HA 0.491 4.838 4.350 -0.004 0.000 0.266 474 E C -0.793 175.688 176.600 -0.199 0.000 0.889 474 E CA -0.746 55.621 56.400 -0.055 0.000 0.756 474 E CB 0.723 30.434 29.700 0.018 0.000 1.131 474 E HN 0.367 nan 8.360 nan 0.000 0.411 475 I N 3.755 123.978 120.570 -0.578 0.000 2.437 475 I HA 0.339 4.506 4.170 -0.004 0.000 0.298 475 I C 0.041 175.901 176.117 -0.428 0.000 0.984 475 I CA -0.691 60.239 61.300 -0.618 0.000 1.214 475 I CB 1.431 38.732 38.000 -1.164 0.000 1.365 475 I HN 0.473 nan 8.210 nan 0.000 0.469 476 K N 4.870 125.173 120.400 -0.162 0.000 2.394 476 K HA 0.743 5.061 4.320 -0.004 0.000 0.260 476 K C -1.441 175.177 176.600 0.030 0.000 0.967 476 K CA -0.329 55.948 56.287 -0.016 0.000 0.855 476 K CB 1.947 34.456 32.500 0.015 0.000 1.101 476 K HN 0.813 nan 8.250 nan 0.000 0.433 477 A N 3.195 126.076 122.820 0.102 0.000 2.401 477 A HA 0.701 5.019 4.320 -0.004 0.000 0.310 477 A C -1.302 176.286 177.584 0.007 0.000 1.075 477 A CA -0.672 51.384 52.037 0.032 0.000 0.746 477 A CB 1.693 20.659 19.000 -0.058 0.000 1.277 477 A HN 0.340 nan 8.150 nan 0.000 0.425 478 V N 2.089 121.973 119.914 -0.050 0.000 2.482 478 V HA 0.397 4.515 4.120 -0.004 0.000 0.295 478 V C -0.326 175.633 176.094 -0.226 0.000 1.026 478 V CA -0.627 61.588 62.300 -0.142 0.000 0.856 478 V CB 1.344 33.077 31.823 -0.150 0.000 1.001 478 V HN 0.681 nan 8.190 nan 0.000 0.424 479 V N 5.209 124.978 119.914 -0.243 0.000 2.509 479 V HA 0.468 4.585 4.120 -0.004 0.000 0.284 479 V C -0.848 175.054 176.094 -0.320 0.000 1.047 479 V CA -0.351 61.853 62.300 -0.160 0.000 0.952 479 V CB 1.340 33.161 31.823 -0.004 0.000 0.988 479 V HN 0.756 nan 8.190 nan 0.000 0.469 480 Y N 2.666 122.914 120.300 -0.087 0.000 2.391 480 Y HA 0.398 4.946 4.550 -0.003 0.000 0.341 480 Y C 0.349 176.143 175.900 -0.177 0.000 0.965 480 Y CA -0.767 57.269 58.100 -0.107 0.000 1.067 480 Y CB 1.600 39.987 38.460 -0.122 0.000 1.199 480 Y HN 0.556 nan 8.280 nan 0.000 0.450 481 N N 3.253 121.951 118.700 -0.004 0.000 2.439 481 N HA 0.132 4.870 4.740 -0.004 0.000 0.249 481 N C -0.774 174.576 175.510 -0.267 0.000 1.003 481 N CA -0.079 52.924 53.050 -0.079 0.000 0.942 481 N CB 0.826 39.313 38.487 0.000 0.000 1.115 481 N HN 0.834 nan 8.380 nan 0.000 0.505 482 Q N 1.350 120.870 119.800 -0.465 0.000 2.155 482 Q HA 0.101 4.438 4.340 -0.004 0.000 0.273 482 Q C -0.026 175.713 176.000 -0.435 0.000 0.857 482 Q CA -0.412 54.804 55.803 -0.978 0.000 1.116 482 Q CB 0.482 28.348 28.738 -1.453 0.000 1.209 482 Q HN 0.664 nan 8.270 nan 0.000 0.460 483 T N -2.756 111.707 114.554 -0.152 0.000 2.932 483 T HA 0.318 4.666 4.350 -0.004 0.000 0.312 483 T C 1.058 175.761 174.700 0.006 0.000 1.071 483 T CA 0.461 62.569 62.100 0.013 0.000 1.128 483 T CB 1.420 70.328 68.868 0.067 0.000 0.984 483 T HN 0.324 nan 8.240 nan 0.000 0.549 484 G N 0.653 109.472 108.800 0.031 0.000 3.193 484 G HA2 0.172 4.129 3.960 -0.004 0.000 0.183 484 G HA3 0.172 4.129 3.960 -0.004 0.000 0.183 484 G C 0.028 174.715 174.900 -0.355 0.000 1.254 484 G CA -0.542 44.366 45.100 -0.320 0.000 0.898 484 G HN 0.741 nan 8.290 nan 0.000 0.816 485 W N 2.716 124.149 121.300 0.222 0.000 1.950 485 W HA 0.355 5.013 4.660 -0.004 0.000 0.289 485 W C -2.648 173.960 176.519 0.148 0.000 0.883 485 W CA -1.303 56.175 57.345 0.222 0.000 2.031 485 W CB 1.279 30.862 29.460 0.205 0.000 2.266 485 W HN 0.073 nan 8.180 nan 0.000 0.400 486 P HA 0.489 nan 4.420 nan 0.000 0.286 486 P C -0.114 177.251 177.300 0.108 0.000 1.292 486 P CA -0.394 62.786 63.100 0.133 0.000 0.842 486 P CB 1.655 33.410 31.700 0.092 0.000 1.207 487 A N 1.603 124.465 122.820 0.071 0.000 2.498 487 A HA 0.398 4.716 4.320 -0.004 0.000 0.239 487 A C 0.637 178.279 177.584 0.097 0.000 1.068 487 A CA 0.239 52.326 52.037 0.083 0.000 0.766 487 A CB -0.413 18.641 19.000 0.090 0.000 1.003 487 A HN 0.717 nan 8.150 nan 0.000 0.497 488 R N 0.373 120.940 120.500 0.112 0.000 2.690 488 R HA 0.552 4.890 4.340 -0.004 0.000 0.269 488 R C -1.850 174.527 176.300 0.128 0.000 1.037 488 R CA -0.990 55.172 56.100 0.105 0.000 0.877 488 R CB 0.777 31.132 30.300 0.091 0.000 1.255 488 R HN 0.314 nan 8.270 nan 0.000 0.467 489 V N 1.658 121.640 119.914 0.113 0.000 2.555 489 V HA 0.229 4.347 4.120 -0.004 0.000 0.286 489 V C 0.399 176.556 176.094 0.106 0.000 1.044 489 V CA 0.216 62.597 62.300 0.135 0.000 1.026 489 V CB 1.243 33.118 31.823 0.087 0.000 0.981 489 V HN 0.890 nan 8.190 nan 0.000 0.480 490 T N -0.029 114.591 114.554 0.109 0.000 3.042 490 T HA 0.309 4.657 4.350 -0.004 0.000 0.356 490 T C 0.104 174.852 174.700 0.081 0.000 1.233 490 T CA -0.681 61.471 62.100 0.087 0.000 1.038 490 T CB 0.444 69.359 68.868 0.078 0.000 1.089 490 T HN 0.770 nan 8.240 nan 0.000 0.531 491 D N 1.741 122.184 120.400 0.071 0.000 2.368 491 D HA 0.082 4.719 4.640 -0.004 0.000 0.218 491 D C 0.578 176.909 176.300 0.052 0.000 1.112 491 D CA -0.425 53.611 54.000 0.059 0.000 0.834 491 D CB 0.264 41.093 40.800 0.049 0.000 0.953 491 D HN 0.571 nan 8.370 nan 0.000 0.505 492 K N 0.587 121.024 120.400 0.063 0.000 2.826 492 K HA 0.234 4.552 4.320 -0.004 0.000 0.206 492 K C -0.267 176.385 176.600 0.087 0.000 1.116 492 K CA -0.562 55.763 56.287 0.064 0.000 1.045 492 K CB 1.227 33.765 32.500 0.063 0.000 0.758 492 K HN 0.010 nan 8.250 nan 0.000 0.465 493 I N 1.952 122.578 120.570 0.093 0.000 2.532 493 I HA 0.215 4.383 4.170 -0.004 0.000 0.292 493 I C 0.783 176.978 176.117 0.130 0.000 1.014 493 I CA -0.017 61.361 61.300 0.131 0.000 1.340 493 I CB 1.162 39.239 38.000 0.129 0.000 1.422 493 I HN 0.186 nan 8.210 nan 0.000 0.528 494 S N 5.238 121.057 115.700 0.198 0.000 2.625 494 S HA 0.844 5.311 4.470 -0.004 0.000 0.271 494 S C -0.980 173.833 174.600 0.355 0.000 1.161 494 S CA -0.781 57.499 58.200 0.132 0.000 0.820 494 S CB 2.444 65.664 63.200 0.034 0.000 1.137 494 S HN 0.474 nan 8.310 nan 0.000 0.470 495 F N -1.298 118.772 119.950 0.200 0.000 2.645 495 F HA 0.878 5.403 4.527 -0.003 0.000 0.310 495 F C -1.382 174.525 175.800 0.179 0.000 1.102 495 F CA -1.064 57.108 58.000 0.286 0.000 0.952 495 F CB 1.363 40.495 39.000 0.221 0.000 1.326 495 F HN 0.685 nan 8.300 nan 0.000 0.456 496 K N 1.402 122.094 120.400 0.486 0.000 2.378 496 K HA 0.396 4.714 4.320 -0.004 0.000 0.252 496 K C -2.259 174.403 176.600 0.103 0.000 0.931 496 K CA -0.895 55.454 56.287 0.104 0.000 0.794 496 K CB 2.748 35.082 32.500 -0.278 0.000 1.181 496 K HN 0.778 nan 8.250 nan 0.000 0.425 497 Y N 3.180 123.440 120.300 -0.066 0.000 2.356 497 Y HA 0.371 4.919 4.550 -0.004 0.000 0.334 497 Y C -1.371 174.508 175.900 -0.035 0.000 0.958 497 Y CA -1.018 57.170 58.100 0.145 0.000 1.196 497 Y CB 0.460 39.185 38.460 0.441 0.000 1.137 497 Y HN 0.420 nan 8.280 nan 0.000 0.485 498 F N 6.416 126.290 119.950 -0.126 0.000 2.394 498 F HA 0.602 5.127 4.527 -0.004 0.000 0.340 498 F C -0.125 175.619 175.800 -0.093 0.000 1.105 498 F CA -0.436 57.524 58.000 -0.067 0.000 1.124 498 F CB 1.154 40.065 39.000 -0.149 0.000 1.145 498 F HN 0.319 nan 8.300 nan 0.000 0.505 499 M N 2.090 121.843 119.600 0.254 0.000 2.572 499 M HA 0.283 4.760 4.480 -0.004 0.000 0.299 499 M C -1.444 174.990 176.300 0.222 0.000 1.205 499 M CA -0.888 54.527 55.300 0.192 0.000 0.876 499 M CB 2.257 35.002 32.600 0.241 0.000 1.728 499 M HN 0.378 nan 8.290 nan 0.000 0.458 500 D N 2.500 122.972 120.400 0.121 0.000 2.373 500 D HA 0.332 4.970 4.640 -0.004 0.000 0.227 500 D C -0.562 175.786 176.300 0.080 0.000 1.091 500 D CA -0.158 53.921 54.000 0.131 0.000 0.840 500 D CB 0.940 41.783 40.800 0.072 0.000 1.060 500 D HN 0.631 nan 8.370 nan 0.000 0.502 501 L N 3.413 124.744 121.223 0.180 0.000 2.848 501 L HA 0.050 4.388 4.340 -0.004 0.000 0.240 501 L C 2.094 179.002 176.870 0.064 0.000 1.232 501 L CA -0.226 54.659 54.840 0.075 0.000 1.031 501 L CB -0.064 41.985 42.059 -0.017 0.000 1.338 501 L HN 0.325 nan 8.230 nan 0.000 0.509 502 S N -0.081 115.661 115.700 0.071 0.000 2.383 502 S HA -0.234 4.234 4.470 -0.004 0.000 0.229 502 S C 1.773 176.373 174.600 0.001 0.000 1.030 502 S CA 1.436 59.666 58.200 0.049 0.000 1.002 502 S CB -0.218 63.007 63.200 0.041 0.000 0.829 502 S HN 0.670 nan 8.310 nan 0.000 0.467 503 E N 1.724 121.916 120.200 -0.013 0.000 2.204 503 E HA -0.127 4.221 4.350 -0.004 0.000 0.194 503 E C 2.009 178.537 176.600 -0.120 0.000 0.989 503 E CA 0.900 57.279 56.400 -0.035 0.000 0.824 503 E CB -0.493 29.222 29.700 0.024 0.000 0.756 503 E HN 0.531 nan 8.360 nan 0.000 0.477 504 I N 1.686 122.223 120.570 -0.056 0.000 2.193 504 I HA -0.171 3.997 4.170 -0.004 0.000 0.240 504 I C 2.765 178.800 176.117 -0.137 0.000 1.084 504 I CA 0.575 61.818 61.300 -0.095 0.000 1.365 504 I CB -1.336 36.677 38.000 0.022 0.000 1.064 504 I HN -0.024 nan 8.210 nan 0.000 0.410 505 V N 1.804 121.678 119.914 -0.067 0.000 2.324 505 V HA -0.284 3.833 4.120 -0.004 0.000 0.250 505 V C 2.846 178.896 176.094 -0.073 0.000 1.060 505 V CA 1.980 64.255 62.300 -0.042 0.000 1.042 505 V CB -1.291 30.543 31.823 0.017 0.000 0.650 505 V HN 0.485 nan 8.190 nan 0.000 0.450 506 A N -0.312 122.454 122.820 -0.089 0.000 2.070 506 A HA 0.029 4.347 4.320 -0.004 0.000 0.220 506 A C 2.198 179.687 177.584 -0.158 0.000 1.159 506 A CA 1.668 53.648 52.037 -0.096 0.000 0.656 506 A CB -0.490 18.466 19.000 -0.074 0.000 0.800 506 A HN 0.613 nan 8.150 nan 0.000 0.453 507 A N -1.735 120.910 122.820 -0.292 0.000 2.251 507 A HA 0.425 4.743 4.320 -0.004 0.000 0.209 507 A C 1.679 179.139 177.584 -0.206 0.000 1.187 507 A CA 1.072 52.870 52.037 -0.399 0.000 0.823 507 A CB -0.846 17.509 19.000 -1.075 0.000 0.846 507 A HN 1.834 nan 8.150 nan 0.000 0.486 508 G N -0.780 107.941 108.800 -0.133 0.000 2.160 508 G HA2 -0.175 3.783 3.960 -0.004 0.000 0.244 508 G HA3 -0.175 3.783 3.960 -0.004 0.000 0.244 508 G C -0.127 174.744 174.900 -0.048 0.000 1.022 508 G CA 0.337 45.398 45.100 -0.065 0.000 0.741 508 G HN 0.311 nan 8.290 nan 0.000 0.508 509 I N 0.168 120.698 120.570 -0.068 0.000 2.603 509 I HA 0.408 4.576 4.170 -0.004 0.000 0.300 509 I C -0.275 175.828 176.117 -0.024 0.000 1.017 509 I CA -1.454 59.832 61.300 -0.024 0.000 1.098 509 I CB 1.721 39.725 38.000 0.008 0.000 1.279 509 I HN 0.053 nan 8.210 nan 0.000 0.437 510 D N 6.785 127.179 120.400 -0.009 0.000 2.325 510 D HA 0.223 4.860 4.640 -0.004 0.000 0.251 510 D C -1.787 174.482 176.300 -0.053 0.000 1.196 510 D CA -1.894 52.095 54.000 -0.019 0.000 0.866 510 D CB 1.891 42.691 40.800 -0.000 0.000 1.101 510 D HN 0.143 nan 8.370 nan 0.000 0.476 511 P HA -0.099 nan 4.420 nan 0.000 0.217 511 P C 1.399 178.584 177.300 -0.192 0.000 1.148 511 P CA 0.917 63.846 63.100 -0.285 0.000 0.828 511 P CB 0.200 31.397 31.700 -0.838 0.000 0.783 512 L N -1.745 119.415 121.223 -0.106 0.000 2.551 512 L HA -0.036 4.302 4.340 -0.004 0.000 0.228 512 L C 1.807 178.670 176.870 -0.011 0.000 1.153 512 L CA 0.947 55.776 54.840 -0.018 0.000 0.851 512 L CB -0.625 41.457 42.059 0.039 0.000 0.959 512 L HN -0.034 nan 8.230 nan 0.000 0.451 513 S N -0.526 115.165 115.700 -0.014 0.000 2.524 513 S HA 0.219 4.687 4.470 -0.004 0.000 0.216 513 S C 0.926 175.525 174.600 -0.002 0.000 0.987 513 S CA -0.259 57.939 58.200 -0.004 0.000 0.909 513 S CB 0.077 63.280 63.200 0.004 0.000 0.781 513 S HN 0.173 nan 8.310 nan 0.000 0.521 514 L N 2.081 123.306 121.223 0.002 0.000 2.499 514 L HA 0.123 4.461 4.340 -0.004 0.000 0.281 514 L C -0.100 176.760 176.870 -0.017 0.000 1.234 514 L CA -0.175 54.668 54.840 0.004 0.000 0.839 514 L CB 0.160 42.244 42.059 0.041 0.000 1.104 514 L HN -0.030 nan 8.230 nan 0.000 0.500 515 V N 1.120 121.007 119.914 -0.045 0.000 2.407 515 V HA 0.285 4.402 4.120 -0.004 0.000 0.278 515 V C 0.446 176.508 176.094 -0.054 0.000 1.037 515 V CA -0.531 61.739 62.300 -0.051 0.000 0.900 515 V CB 1.371 33.154 31.823 -0.067 0.000 0.983 515 V HN 0.913 nan 8.190 nan 0.000 0.459 516 T N 1.759 116.296 114.554 -0.029 0.000 2.895 516 T HA 0.858 5.206 4.350 -0.004 0.000 0.283 516 T C -0.180 174.511 174.700 -0.015 0.000 1.014 516 T CA -0.381 61.717 62.100 -0.003 0.000 1.037 516 T CB 1.844 70.724 68.868 0.021 0.000 1.006 516 T HN 0.896 nan 8.240 nan 0.000 0.468 517 S N 0.590 116.293 115.700 0.004 0.000 2.672 517 S HA 0.766 5.234 4.470 -0.004 0.000 0.271 517 S C -1.011 173.610 174.600 0.036 0.000 1.171 517 S CA -0.969 57.226 58.200 -0.008 0.000 0.817 517 S CB 1.543 64.711 63.200 -0.054 0.000 1.150 517 S HN 1.092 nan 8.310 nan 0.000 0.478 518 S N -0.049 115.664 115.700 0.022 0.000 2.677 518 S HA 0.455 4.923 4.470 -0.004 0.000 0.283 518 S C -0.047 174.573 174.600 0.033 0.000 1.159 518 S CA -0.742 57.490 58.200 0.054 0.000 1.001 518 S CB 0.809 64.044 63.200 0.059 0.000 1.032 518 S HN 0.648 nan 8.310 nan 0.000 0.487 519 N N 2.264 120.993 118.700 0.049 0.000 2.290 519 N HA 0.044 4.782 4.740 -0.004 0.000 0.179 519 N C -0.449 175.148 175.510 0.146 0.000 1.016 519 N CA 0.988 54.076 53.050 0.063 0.000 0.871 519 N CB 0.064 38.578 38.487 0.045 0.000 0.987 519 N HN 0.708 nan 8.380 nan 0.000 0.431 520 Y N -0.246 120.065 120.300 0.018 0.000 2.524 520 Y HA 0.476 5.023 4.550 -0.004 0.000 0.347 520 Y C -1.165 174.762 175.900 0.045 0.000 1.005 520 Y CA -1.106 57.009 58.100 0.024 0.000 1.025 520 Y CB 1.950 40.422 38.460 0.020 0.000 1.275 520 Y HN -0.296 nan 8.280 nan 0.000 0.460 521 S N 3.874 119.031 115.700 -0.905 0.000 2.603 521 S HA 0.241 4.709 4.470 -0.004 0.000 0.274 521 S C 0.018 174.140 174.600 -0.797 0.000 1.168 521 S CA -0.545 57.278 58.200 -0.629 0.000 0.963 521 S CB 1.466 64.512 63.200 -0.257 0.000 1.078 521 S HN 0.957 nan 8.310 nan 0.000 0.477 522 E N 3.291 123.175 120.200 -0.527 0.000 2.046 522 E HA 0.141 4.489 4.350 -0.004 0.000 0.190 522 E C 1.006 177.521 176.600 -0.141 0.000 0.982 522 E CA 0.844 57.082 56.400 -0.270 0.000 0.800 522 E CB -0.156 29.499 29.700 -0.074 0.000 0.756 522 E HN 0.726 nan 8.360 nan 0.000 0.449 523 G N 0.366 109.102 108.800 -0.106 0.000 2.395 523 G HA2 0.086 4.044 3.960 -0.004 0.000 0.283 523 G HA3 0.086 4.044 3.960 -0.004 0.000 0.283 523 G C 0.208 175.068 174.900 -0.067 0.000 1.178 523 G CA -0.366 44.698 45.100 -0.060 0.000 0.837 523 G HN 0.210 nan 8.290 nan 0.000 0.518 524 K N 0.357 120.731 120.400 -0.044 0.000 2.439 524 K HA 0.012 4.330 4.320 -0.004 0.000 0.197 524 K C 1.002 177.579 176.600 -0.038 0.000 1.041 524 K CA 0.848 57.110 56.287 -0.041 0.000 0.970 524 K CB 0.228 32.712 32.500 -0.026 0.000 0.773 524 K HN 0.486 nan 8.250 nan 0.000 0.479 525 N N 0.955 119.635 118.700 -0.034 0.000 2.236 525 N HA 0.018 4.755 4.740 -0.004 0.000 0.196 525 N C -0.621 174.862 175.510 -0.045 0.000 1.114 525 N CA -0.171 52.859 53.050 -0.033 0.000 0.859 525 N CB 0.568 39.042 38.487 -0.021 0.000 0.982 525 N HN 0.078 nan 8.380 nan 0.000 0.493 526 T N 2.266 116.788 114.554 -0.054 0.000 2.792 526 T HA 0.113 4.460 4.350 -0.004 0.000 0.286 526 T C 0.388 175.038 174.700 -0.083 0.000 0.970 526 T CA 0.449 62.509 62.100 -0.068 0.000 1.187 526 T CB 0.583 69.411 68.868 -0.066 0.000 0.915 526 T HN 0.182 nan 8.240 nan 0.000 0.529 527 K N 2.732 123.067 120.400 -0.108 0.000 2.450 527 K HA 0.614 4.932 4.320 -0.004 0.000 0.257 527 K C -0.631 175.869 176.600 -0.168 0.000 0.953 527 K CA -0.816 55.403 56.287 -0.114 0.000 0.844 527 K CB 1.199 33.641 32.500 -0.097 0.000 1.103 527 K HN 0.544 nan 8.250 nan 0.000 0.429 528 V N 3.238 123.060 119.914 -0.152 0.000 2.350 528 V HA 0.375 4.492 4.120 -0.004 0.000 0.276 528 V C 0.975 176.975 176.094 -0.156 0.000 1.028 528 V CA -0.516 61.666 62.300 -0.197 0.000 0.860 528 V CB 0.838 32.578 31.823 -0.138 0.000 0.990 528 V HN 1.048 nan 8.190 nan 0.000 0.453 529 S N 4.624 120.210 115.700 -0.191 0.000 2.617 529 S HA 0.586 5.054 4.470 -0.004 0.000 0.259 529 S C 0.593 175.117 174.600 -0.127 0.000 1.301 529 S CA 0.040 58.145 58.200 -0.159 0.000 0.984 529 S CB 1.256 64.333 63.200 -0.205 0.000 0.954 529 S HN 0.945 nan 8.310 nan 0.000 0.572 530 G N -0.538 108.200 108.800 -0.104 0.000 2.543 530 G HA2 0.478 4.436 3.960 -0.004 0.000 0.290 530 G HA3 0.478 4.436 3.960 -0.004 0.000 0.290 530 G C -0.543 174.308 174.900 -0.081 0.000 1.310 530 G CA -0.914 44.146 45.100 -0.066 0.000 1.025 530 G HN 0.824 nan 8.290 nan 0.000 0.502 531 V N 0.332 120.229 119.914 -0.028 0.000 2.585 531 V HA 0.214 4.332 4.120 -0.004 0.000 0.296 531 V C 0.354 176.448 176.094 0.001 0.000 1.035 531 V CA 0.448 62.750 62.300 0.004 0.000 1.084 531 V CB 0.317 32.168 31.823 0.047 0.000 0.953 531 V HN 0.365 nan 8.190 nan 0.000 0.483 532 L N 7.409 128.593 121.223 -0.065 0.000 2.341 532 L HA 0.587 4.925 4.340 -0.004 0.000 0.267 532 L C -2.370 174.647 176.870 0.245 0.000 1.009 532 L CA -1.985 52.828 54.840 -0.044 0.000 0.819 532 L CB 2.818 44.617 42.059 -0.433 0.000 1.323 532 L HN 0.411 nan 8.230 nan 0.000 0.425 533 P HA 0.021 nan 4.420 nan 0.000 0.278 533 P C -0.874 176.600 177.300 0.289 0.000 1.238 533 P CA -0.082 63.056 63.100 0.064 0.000 0.794 533 P CB 1.735 33.433 31.700 -0.002 0.000 0.955 534 W N 2.184 123.476 121.300 -0.012 0.000 4.168 534 W HA 0.192 4.850 4.660 -0.003 0.000 0.211 534 W C -0.544 175.941 176.519 -0.057 0.000 1.002 534 W CA 0.569 57.958 57.345 0.073 0.000 1.903 534 W CB 0.548 30.123 29.460 0.192 0.000 0.828 534 W HN 0.248 nan 8.180 nan 0.000 0.876 535 D N 0.271 120.710 120.400 0.064 0.000 2.668 535 D HA 0.061 4.698 4.640 -0.004 0.000 0.247 535 D C 1.003 177.251 176.300 -0.087 0.000 1.268 535 D CA 0.249 54.198 54.000 -0.085 0.000 0.842 535 D CB 0.361 41.158 40.800 -0.005 0.000 1.399 535 D HN 0.046 nan 8.370 nan 0.000 0.530 536 V N 0.417 120.225 119.914 -0.176 0.000 2.688 536 V HA -0.132 3.985 4.120 -0.004 0.000 0.256 536 V C 1.894 177.968 176.094 -0.033 0.000 1.084 536 V CA 1.800 64.002 62.300 -0.163 0.000 1.103 536 V CB -0.709 31.041 31.823 -0.121 0.000 0.688 536 V HN 0.311 nan 8.190 nan 0.000 0.480 537 S N 1.322 117.000 115.700 -0.036 0.000 2.400 537 S HA -0.107 4.361 4.470 -0.004 0.000 0.232 537 S C 1.540 176.147 174.600 0.012 0.000 1.025 537 S CA 1.780 59.972 58.200 -0.012 0.000 0.993 537 S CB -0.490 62.692 63.200 -0.031 0.000 0.808 537 S HN 0.795 nan 8.310 nan 0.000 0.478 538 N N 1.235 119.947 118.700 0.020 0.000 2.275 538 N HA 0.173 4.911 4.740 -0.004 0.000 0.236 538 N C -0.603 174.958 175.510 0.085 0.000 1.154 538 N CA -0.036 53.041 53.050 0.046 0.000 0.866 538 N CB 0.304 38.817 38.487 0.043 0.000 1.093 538 N HN 0.231 nan 8.380 nan 0.000 0.515 539 N N 0.214 118.974 118.700 0.101 0.000 2.725 539 N HA -0.143 4.595 4.740 -0.004 0.000 0.249 539 N C -0.711 174.969 175.510 0.283 0.000 1.103 539 N CA 0.460 53.644 53.050 0.224 0.000 0.707 539 N CB -1.371 37.244 38.487 0.213 0.000 1.043 539 N HN 0.031 nan 8.380 nan 0.000 0.553 540 V N 1.389 121.384 119.914 0.135 0.000 2.383 540 V HA 0.407 4.525 4.120 -0.004 0.000 0.275 540 V C 0.197 176.386 176.094 0.158 0.000 1.036 540 V CA -0.201 62.242 62.300 0.239 0.000 0.889 540 V CB 0.628 32.619 31.823 0.281 0.000 0.985 540 V HN 0.086 nan 8.190 nan 0.000 0.459 541 Y N 4.307 124.813 120.300 0.344 0.000 2.662 541 Y HA 0.793 5.341 4.550 -0.004 0.000 0.335 541 Y C -0.183 175.958 175.900 0.403 0.000 1.066 541 Y CA -1.064 57.261 58.100 0.374 0.000 1.116 541 Y CB 2.008 40.612 38.460 0.240 0.000 1.308 541 Y HN 0.691 nan 8.280 nan 0.000 0.502 542 Y N -1.750 118.700 120.300 0.250 0.000 2.670 542 Y HA 0.762 5.309 4.550 -0.004 0.000 0.334 542 Y C -1.762 174.157 175.900 0.032 0.000 1.185 542 Y CA -1.865 56.229 58.100 -0.011 0.000 1.053 542 Y CB 1.027 39.193 38.460 -0.490 0.000 1.298 542 Y HN 0.424 nan 8.280 nan 0.000 0.459 543 V N 0.754 120.662 119.914 -0.011 0.000 2.448 543 V HA 0.513 4.631 4.120 -0.004 0.000 0.295 543 V C -0.988 174.988 176.094 -0.196 0.000 1.025 543 V CA -0.756 61.445 62.300 -0.165 0.000 0.859 543 V CB 1.446 33.252 31.823 -0.028 0.000 0.988 543 V HN 0.933 nan 8.190 nan 0.000 0.431 544 N N 3.369 121.883 118.700 -0.311 0.000 2.426 544 N HA 0.491 5.229 4.740 -0.004 0.000 0.275 544 N C -1.250 174.027 175.510 -0.389 0.000 1.019 544 N CA -0.275 52.651 53.050 -0.206 0.000 0.941 544 N CB 1.984 40.413 38.487 -0.096 0.000 1.123 544 N HN 0.667 nan 8.380 nan 0.000 0.486 545 V N 3.065 122.607 119.914 -0.620 0.000 2.350 545 V HA 0.177 4.295 4.120 -0.004 0.000 0.285 545 V C -0.298 175.462 176.094 -0.556 0.000 1.014 545 V CA -0.846 60.984 62.300 -0.784 0.000 0.831 545 V CB 1.264 32.160 31.823 -1.545 0.000 1.000 545 V HN 0.616 nan 8.190 nan 0.000 0.433 546 D N 3.893 124.108 120.400 -0.309 0.000 2.233 546 D HA 0.461 5.099 4.640 -0.004 0.000 0.240 546 D C 0.311 176.543 176.300 -0.113 0.000 1.074 546 D CA -0.178 53.721 54.000 -0.168 0.000 0.838 546 D CB 1.806 42.536 40.800 -0.116 0.000 1.124 546 D HN 0.423 nan 8.370 nan 0.000 0.475 547 L N 2.426 123.620 121.223 -0.049 0.000 2.808 547 L HA 0.176 4.514 4.340 -0.004 0.000 0.246 547 L C 0.598 177.472 176.870 0.007 0.000 1.153 547 L CA -0.161 54.674 54.840 -0.008 0.000 0.956 547 L CB 0.436 42.521 42.059 0.042 0.000 1.270 547 L HN 0.301 nan 8.230 nan 0.000 0.528 548 T N 0.598 115.153 114.554 0.001 0.000 2.933 548 T HA 0.222 4.570 4.350 -0.004 0.000 0.306 548 T C 1.253 175.957 174.700 0.006 0.000 1.045 548 T CA 1.391 63.498 62.100 0.011 0.000 1.143 548 T CB 0.903 69.773 68.868 0.004 0.000 1.003 548 T HN 0.630 nan 8.240 nan 0.000 0.540 549 G N 2.597 111.406 108.800 0.016 0.000 2.258 549 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.233 549 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.233 549 G C 0.023 174.936 174.900 0.020 0.000 1.006 549 G CA -0.438 44.669 45.100 0.012 0.000 0.620 549 G HN 0.635 nan 8.290 nan 0.000 0.511 550 E N 0.960 121.175 120.200 0.025 0.000 2.344 550 E HA 0.126 4.473 4.350 -0.004 0.000 0.270 550 E C 0.365 177.002 176.600 0.062 0.000 1.021 550 E CA -0.346 56.075 56.400 0.035 0.000 0.887 550 E CB 0.575 30.292 29.700 0.028 0.000 0.997 550 E HN 0.514 nan 8.360 nan 0.000 0.429 551 N N 4.539 123.289 118.700 0.084 0.000 3.303 551 N HA 0.066 4.803 4.740 -0.004 0.000 0.304 551 N C -0.478 175.166 175.510 0.223 0.000 1.302 551 N CA -0.216 52.923 53.050 0.148 0.000 1.213 551 N CB -0.079 38.501 38.487 0.154 0.000 1.481 551 N HN 0.337 nan 8.380 nan 0.000 0.546 552 I N 3.291 123.947 120.570 0.144 0.000 2.396 552 I HA 0.132 4.299 4.170 -0.004 0.000 0.289 552 I C -0.470 175.751 176.117 0.175 0.000 1.056 552 I CA -0.547 60.803 61.300 0.083 0.000 1.365 552 I CB 0.023 38.050 38.000 0.044 0.000 1.407 552 I HN 0.297 nan 8.210 nan 0.000 0.509 553 Y N 5.715 126.067 120.300 0.086 0.000 2.571 553 Y HA 0.527 5.075 4.550 -0.003 0.000 0.341 553 Y C -2.886 173.115 175.900 0.169 0.000 1.076 553 Y CA -3.057 55.108 58.100 0.109 0.000 1.029 553 Y CB 1.185 39.703 38.460 0.097 0.000 1.308 553 Y HN 0.274 nan 8.280 nan 0.000 0.461 554 P HA 0.218 nan 4.420 nan 0.000 0.230 554 P C 0.160 177.699 177.300 0.398 0.000 1.791 554 P CA 0.562 63.843 63.100 0.301 0.000 1.020 554 P CB -0.203 31.655 31.700 0.263 0.000 1.977 555 G N 0.080 109.104 108.800 0.373 0.000 5.021 555 G HA2 0.519 4.477 3.960 -0.004 0.000 0.254 555 G HA3 0.519 4.477 3.960 -0.004 0.000 0.254 555 G C 0.058 175.247 174.900 0.481 0.000 0.932 555 G CA -0.133 45.364 45.100 0.660 0.000 0.743 555 G HN 0.635 nan 8.290 nan 0.000 0.441 556 G N -0.737 108.176 108.800 0.189 0.000 2.347 556 G HA2 0.210 4.168 3.960 -0.004 0.000 0.303 556 G HA3 0.210 4.168 3.960 -0.004 0.000 0.303 556 G C 0.164 175.117 174.900 0.088 0.000 1.481 556 G CA -0.512 44.673 45.100 0.142 0.000 0.914 556 G HN 0.042 nan 8.290 nan 0.000 0.638 557 Q N -0.216 119.635 119.800 0.084 0.000 2.084 557 Q HA -0.076 4.262 4.340 -0.004 0.000 0.202 557 Q C 2.636 178.696 176.000 0.099 0.000 0.978 557 Q CA 2.003 57.868 55.803 0.103 0.000 0.844 557 Q CB -0.091 28.694 28.738 0.079 0.000 0.898 557 Q HN 0.450 nan 8.270 nan 0.000 0.426 558 S N 0.452 116.188 115.700 0.060 0.000 2.406 558 S HA 0.004 4.472 4.470 -0.004 0.000 0.224 558 S C 2.045 176.627 174.600 -0.031 0.000 1.030 558 S CA 0.647 58.866 58.200 0.033 0.000 0.958 558 S CB -0.095 63.130 63.200 0.042 0.000 0.811 558 S HN 0.453 nan 8.310 nan 0.000 0.489 559 A N 1.152 123.914 122.820 -0.097 0.000 1.908 559 A HA -0.196 4.122 4.320 -0.004 0.000 0.218 559 A C 2.416 179.801 177.584 -0.331 0.000 1.181 559 A CA 1.785 53.614 52.037 -0.347 0.000 0.627 559 A CB -1.302 17.252 19.000 -0.744 0.000 0.818 559 A HN 0.796 nan 8.150 nan 0.000 0.445 560 C N -0.714 118.508 119.300 -0.131 0.000 2.562 560 C HA 0.467 4.925 4.460 -0.004 0.000 0.266 560 C C 1.117 176.107 174.990 -0.001 0.000 1.382 560 C CA -0.103 58.912 59.018 -0.006 0.000 1.742 560 C CB -1.713 26.156 27.740 0.215 0.000 1.812 560 C HN 0.633 nan 8.230 nan 0.000 0.559 561 R N -0.704 119.754 120.500 -0.070 0.000 2.867 561 R HA 0.812 5.149 4.340 -0.004 0.000 0.268 561 R C -1.205 174.992 176.300 -0.171 0.000 1.014 561 R CA -0.705 55.251 56.100 -0.242 0.000 0.946 561 R CB 0.913 30.898 30.300 -0.524 0.000 1.208 561 R HN -0.007 nan 8.270 nan 0.000 0.477 562 R N 1.174 121.556 120.500 -0.197 0.000 2.510 562 R HA 0.232 4.570 4.340 -0.004 0.000 0.294 562 R C -1.321 174.940 176.300 -0.066 0.000 1.056 562 R CA -0.650 55.400 56.100 -0.085 0.000 0.918 562 R CB 2.001 32.287 30.300 -0.025 0.000 1.187 562 R HN 0.846 nan 8.270 nan 0.000 0.437 563 E N 2.287 122.478 120.200 -0.015 0.000 2.266 563 E HA 0.491 4.838 4.350 -0.004 0.000 0.277 563 E C -0.973 175.676 176.600 0.082 0.000 1.018 563 E CA -0.667 55.770 56.400 0.062 0.000 0.840 563 E CB 1.362 31.175 29.700 0.188 0.000 1.082 563 E HN 0.197 nan 8.360 nan 0.000 0.395 564 V N 4.320 124.340 119.914 0.176 0.000 2.668 564 V HA 0.231 4.349 4.120 -0.004 0.000 0.304 564 V C -0.887 175.407 176.094 0.334 0.000 1.071 564 V CA -0.896 61.545 62.300 0.235 0.000 0.894 564 V CB 1.772 33.810 31.823 0.360 0.000 1.008 564 V HN 0.702 nan 8.190 nan 0.000 0.425 565 Q N 4.736 124.700 119.800 0.274 0.000 2.333 565 Q HA 0.727 5.065 4.340 -0.004 0.000 0.268 565 Q C -1.279 174.863 176.000 0.235 0.000 1.007 565 Q CA -0.414 55.510 55.803 0.202 0.000 0.810 565 Q CB 2.690 31.531 28.738 0.171 0.000 1.264 565 Q HN 0.778 nan 8.270 nan 0.000 0.452 566 F N -0.693 119.279 119.950 0.037 0.000 2.613 566 F HA 0.770 5.295 4.527 -0.004 0.000 0.314 566 F C -0.948 174.830 175.800 -0.037 0.000 1.075 566 F CA -1.293 56.704 58.000 -0.005 0.000 0.945 566 F CB 1.785 40.788 39.000 0.005 0.000 1.310 566 F HN 0.345 nan 8.300 nan 0.000 0.467 567 R N 2.211 122.741 120.500 0.049 0.000 2.744 567 R HA 0.816 5.154 4.340 -0.004 0.000 0.279 567 R C -2.263 174.042 176.300 0.009 0.000 0.977 567 R CA -0.796 55.267 56.100 -0.061 0.000 0.906 567 R CB 2.098 32.298 30.300 -0.166 0.000 1.197 567 R HN 0.838 nan 8.270 nan 0.000 0.463 568 I N 2.348 122.906 120.570 -0.020 0.000 2.498 568 I HA 0.623 4.791 4.170 -0.004 0.000 0.290 568 I C -0.800 175.106 176.117 -0.351 0.000 1.032 568 I CA -0.362 60.908 61.300 -0.049 0.000 1.073 568 I CB 2.183 40.291 38.000 0.181 0.000 1.251 568 I HN 0.777 nan 8.210 nan 0.000 0.426 569 A N 3.866 126.472 122.820 -0.357 0.000 2.486 569 A HA 0.963 5.281 4.320 -0.004 0.000 0.300 569 A C -0.724 176.662 177.584 -0.331 0.000 1.048 569 A CA -0.541 51.216 52.037 -0.466 0.000 0.696 569 A CB 1.441 20.269 19.000 -0.287 0.000 1.278 569 A HN 0.837 nan 8.150 nan 0.000 0.405 570 A N 1.929 124.542 122.820 -0.345 0.000 2.246 570 A HA 0.849 5.167 4.320 -0.004 0.000 0.291 570 A C -2.577 174.959 177.584 -0.080 0.000 1.103 570 A CA -1.743 50.247 52.037 -0.078 0.000 0.844 570 A CB -0.422 18.615 19.000 0.062 0.000 1.136 570 A HN 0.554 nan 8.150 nan 0.000 0.500 571 P HA 0.088 nan 4.420 nan 0.000 0.264 571 P C -0.563 176.700 177.300 -0.063 0.000 1.183 571 P CA 0.236 63.325 63.100 -0.018 0.000 0.763 571 P CB 0.256 31.981 31.700 0.042 0.000 0.807 572 Q N 2.255 122.025 119.800 -0.049 0.000 2.428 572 Q HA 0.255 4.592 4.340 -0.004 0.000 0.276 572 Q C 1.122 177.092 176.000 -0.050 0.000 1.059 572 Q CA 0.213 55.988 55.803 -0.048 0.000 0.923 572 Q CB -0.326 28.392 28.738 -0.033 0.000 1.283 572 Q HN 0.724 nan 8.270 nan 0.000 0.447 573 G N 1.093 109.861 108.800 -0.053 0.000 2.304 573 G HA2 -0.370 3.588 3.960 -0.004 0.000 0.252 573 G HA3 -0.370 3.588 3.960 -0.004 0.000 0.252 573 G C 0.346 175.194 174.900 -0.086 0.000 1.014 573 G CA 0.452 45.523 45.100 -0.050 0.000 0.619 573 G HN 1.271 nan 8.290 nan 0.000 0.525 574 T N -1.107 113.354 114.554 -0.156 0.000 2.868 574 T HA 0.533 4.881 4.350 -0.004 0.000 0.292 574 T C 1.102 175.596 174.700 -0.342 0.000 1.028 574 T CA 1.224 63.133 62.100 -0.319 0.000 1.059 574 T CB 1.609 70.089 68.868 -0.646 0.000 0.991 574 T HN 1.257 nan 8.240 nan 0.000 0.531 575 T N -1.851 112.487 114.554 -0.359 0.000 3.275 575 T HA 0.151 4.498 4.350 -0.004 0.000 0.298 575 T C 0.796 175.450 174.700 -0.077 0.000 0.988 575 T CA -0.468 61.531 62.100 -0.169 0.000 0.936 575 T CB -0.620 68.216 68.868 -0.053 0.000 1.159 575 T HN 0.783 nan 8.240 nan 0.000 0.519 576 Y N -1.368 118.995 120.300 0.105 0.000 2.500 576 Y HA 0.418 4.966 4.550 -0.004 0.000 0.270 576 Y C 0.971 176.948 175.900 0.128 0.000 1.134 576 Y CA -2.728 55.428 58.100 0.093 0.000 1.293 576 Y CB -0.476 38.028 38.460 0.073 0.000 1.063 576 Y HN 0.391 nan 8.280 nan 0.000 0.534 577 W N 4.476 125.811 121.300 0.059 0.000 2.385 577 W HA 0.050 4.707 4.660 -0.004 0.000 0.336 577 W C -0.883 175.648 176.519 0.019 0.000 1.351 577 W CA 0.403 57.792 57.345 0.074 0.000 1.295 577 W CB 0.456 29.898 29.460 -0.030 0.000 1.239 577 W HN 0.234 nan 8.180 nan 0.000 0.565 578 N N 8.343 126.739 118.700 -0.507 0.000 2.576 578 N HA 0.255 4.992 4.740 -0.004 0.000 0.269 578 N C -1.711 173.376 175.510 -0.705 0.000 1.058 578 N CA -2.141 50.639 53.050 -0.449 0.000 0.860 578 N CB 1.655 40.023 38.487 -0.199 0.000 1.249 578 N HN 0.138 nan 8.380 nan 0.000 0.525 579 P HA -0.042 nan 4.420 nan 0.000 0.229 579 P C 0.647 177.638 177.300 -0.515 0.000 1.160 579 P CA 0.644 63.205 63.100 -0.897 0.000 0.777 579 P CB 0.642 31.485 31.700 -1.429 0.000 0.814 580 K N 1.352 121.611 120.400 -0.236 0.000 2.211 580 K HA -0.108 4.210 4.320 -0.004 0.000 0.204 580 K C 1.565 178.169 176.600 0.006 0.000 1.047 580 K CA 1.397 57.690 56.287 0.011 0.000 0.935 580 K CB -0.712 31.798 32.500 0.017 0.000 0.728 580 K HN 0.282 nan 8.250 nan 0.000 0.452 581 N N -0.025 118.638 118.700 -0.063 0.000 2.322 581 N HA -0.033 4.705 4.740 -0.004 0.000 0.194 581 N C -0.937 174.576 175.510 0.005 0.000 1.126 581 N CA 0.075 53.114 53.050 -0.018 0.000 0.845 581 N CB 0.083 38.553 38.487 -0.028 0.000 0.976 581 N HN -0.109 nan 8.380 nan 0.000 0.475 582 D N 0.702 121.094 120.400 -0.014 0.000 2.295 582 D HA 0.072 4.710 4.640 -0.004 0.000 0.248 582 D C 0.707 177.073 176.300 0.110 0.000 1.154 582 D CA -0.585 53.437 54.000 0.036 0.000 0.857 582 D CB 0.709 41.497 40.800 -0.021 0.000 1.117 582 D HN -0.032 nan 8.370 nan 0.000 0.468 583 F N 2.402 122.341 119.950 -0.019 0.000 2.087 583 F HA -0.296 4.229 4.527 -0.003 0.000 0.299 583 F C 1.971 177.753 175.800 -0.030 0.000 1.100 583 F CA 1.691 59.668 58.000 -0.039 0.000 1.226 583 F CB -0.007 38.932 39.000 -0.102 0.000 0.983 583 F HN 0.223 nan 8.300 nan 0.000 0.479 584 S N -1.584 114.083 115.700 -0.055 0.000 2.561 584 S HA -0.112 4.356 4.470 -0.004 0.000 0.225 584 S C 1.372 175.965 174.600 -0.011 0.000 0.977 584 S CA 0.340 58.426 58.200 -0.190 0.000 0.926 584 S CB -0.554 62.358 63.200 -0.479 0.000 0.769 584 S HN 0.581 nan 8.310 nan 0.000 0.533 585 Y N 2.232 122.485 120.300 -0.077 0.000 2.490 585 Y HA 0.188 4.736 4.550 -0.003 0.000 0.285 585 Y C 0.538 176.435 175.900 -0.006 0.000 1.117 585 Y CA -0.366 57.776 58.100 0.070 0.000 1.262 585 Y CB -0.055 38.463 38.460 0.096 0.000 1.043 585 Y HN 0.094 nan 8.280 nan 0.000 0.553 586 D N 0.259 120.651 120.400 -0.012 0.000 2.472 586 D HA 0.223 4.861 4.640 -0.004 0.000 0.248 586 D C 1.291 177.502 176.300 -0.149 0.000 1.174 586 D CA 1.810 55.753 54.000 -0.094 0.000 0.883 586 D CB 0.146 40.861 40.800 -0.141 0.000 1.149 586 D HN 0.570 nan 8.370 nan 0.000 0.488 587 G N 3.096 111.811 108.800 -0.142 0.000 2.212 587 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.266 587 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.266 587 G C 0.449 175.264 174.900 -0.141 0.000 0.978 587 G CA 0.262 45.287 45.100 -0.126 0.000 0.632 587 G HN 0.680 nan 8.290 nan 0.000 0.537 588 L N 2.536 123.639 121.223 -0.200 0.000 2.628 588 L HA 0.424 4.762 4.340 -0.004 0.000 0.274 588 L C -1.578 175.191 176.870 -0.168 0.000 1.209 588 L CA -0.864 53.869 54.840 -0.179 0.000 0.930 588 L CB 0.023 41.927 42.059 -0.257 0.000 1.183 588 L HN -0.005 nan 8.230 nan 0.000 0.492 589 P HA 0.013 nan 4.420 nan 0.000 0.257 589 P C -0.285 176.969 177.300 -0.075 0.000 1.189 589 P CA 0.187 63.247 63.100 -0.066 0.000 0.780 589 P CB 0.001 31.683 31.700 -0.030 0.000 0.772 590 T N 0.724 115.229 114.554 -0.080 0.000 4.492 590 T HA 0.221 4.569 4.350 -0.004 0.000 0.222 590 T C 0.171 174.856 174.700 -0.026 0.000 0.836 590 T CA -0.150 61.914 62.100 -0.061 0.000 0.900 590 T CB -1.040 67.798 68.868 -0.051 0.000 1.399 590 T HN 0.280 nan 8.240 nan 0.000 0.877 591 T N -0.272 114.270 114.554 -0.020 0.000 2.749 591 T HA 0.313 4.660 4.350 -0.004 0.000 0.310 591 T C 0.692 175.390 174.700 -0.004 0.000 1.496 591 T CA -0.791 61.304 62.100 -0.008 0.000 1.006 591 T CB 1.420 70.283 68.868 -0.008 0.000 1.457 591 T HN 0.095 nan 8.240 nan 0.000 0.497 592 S N 1.000 116.700 115.700 -0.000 0.000 2.607 592 S HA 0.039 4.507 4.470 -0.004 0.000 0.224 592 S C 0.991 175.595 174.600 0.007 0.000 0.969 592 S CA 0.739 58.940 58.200 0.001 0.000 0.927 592 S CB -0.516 62.682 63.200 -0.002 0.000 0.772 592 S HN 0.827 nan 8.310 nan 0.000 0.533 593 T N 1.622 116.179 114.554 0.006 0.000 2.723 593 T HA 0.522 4.870 4.350 -0.004 0.000 0.297 593 T C 0.140 174.852 174.700 0.020 0.000 0.925 593 T CA -0.662 61.446 62.100 0.014 0.000 1.030 593 T CB 0.611 69.484 68.868 0.008 0.000 0.905 593 T HN 0.184 nan 8.240 nan 0.000 0.502 594 V N 1.817 121.753 119.914 0.037 0.000 2.881 594 V HA 0.665 4.782 4.120 -0.004 0.000 0.303 594 V C -0.019 176.105 176.094 0.050 0.000 1.070 594 V CA -0.880 61.449 62.300 0.048 0.000 1.074 594 V CB 0.936 32.804 31.823 0.076 0.000 1.012 594 V HN 0.991 nan 8.190 nan 0.000 0.482 595 N N 0.747 119.475 118.700 0.047 0.000 2.416 595 N HA 0.408 5.146 4.740 -0.004 0.000 0.276 595 N C -0.690 174.857 175.510 0.061 0.000 1.261 595 N CA -0.384 52.692 53.050 0.042 0.000 0.790 595 N CB 2.314 40.814 38.487 0.022 0.000 1.554 595 N HN 0.891 nan 8.380 nan 0.000 0.481 596 T N 0.868 115.461 114.554 0.064 0.000 2.871 596 T HA 0.195 4.543 4.350 -0.004 0.000 0.296 596 T C -0.220 174.555 174.700 0.124 0.000 0.998 596 T CA 0.168 62.333 62.100 0.108 0.000 1.162 596 T CB -0.032 68.903 68.868 0.111 0.000 0.947 596 T HN 0.324 nan 8.240 nan 0.000 0.536 597 V N 3.813 123.830 119.914 0.171 0.000 2.864 597 V HA 0.670 4.788 4.120 -0.004 0.000 0.314 597 V C 0.849 177.013 176.094 0.117 0.000 1.073 597 V CA -0.304 62.061 62.300 0.108 0.000 0.956 597 V CB 2.436 34.306 31.823 0.077 0.000 1.023 597 V HN 1.038 nan 8.190 nan 0.000 0.435 598 T N 0.477 115.008 114.554 -0.037 0.000 3.085 598 T HA 0.159 4.507 4.350 -0.004 0.000 0.264 598 T C 0.495 175.111 174.700 -0.140 0.000 1.019 598 T CA 0.409 62.397 62.100 -0.187 0.000 0.910 598 T CB -0.474 68.251 68.868 -0.238 0.000 1.059 598 T HN 0.752 nan 8.240 nan 0.000 0.542 599 N N 1.177 119.814 118.700 -0.104 0.000 2.234 599 N HA 0.255 4.993 4.740 -0.004 0.000 0.227 599 N C -0.152 175.444 175.510 0.144 0.000 1.151 599 N CA -0.587 52.377 53.050 -0.143 0.000 0.865 599 N CB -0.096 37.993 38.487 -0.663 0.000 1.066 599 N HN 0.477 nan 8.380 nan 0.000 0.515 600 I N 1.582 122.273 120.570 0.200 0.000 2.833 600 I HA 0.275 4.443 4.170 -0.004 0.000 0.286 600 I C -2.396 173.918 176.117 0.328 0.000 1.287 600 I CA -2.059 59.442 61.300 0.334 0.000 1.046 600 I CB 1.096 39.281 38.000 0.308 0.000 1.612 600 I HN -0.191 nan 8.210 nan 0.000 0.585 601 P HA -0.045 nan 4.420 nan 0.000 0.263 601 P C -0.325 177.105 177.300 0.218 0.000 1.175 601 P CA 0.360 63.570 63.100 0.184 0.000 0.761 601 P CB 1.308 33.083 31.700 0.126 0.000 0.794 602 V N 4.821 124.773 119.914 0.065 0.000 2.483 602 V HA 0.340 4.458 4.120 -0.004 0.000 0.295 602 V C -0.268 175.757 176.094 -0.115 0.000 1.035 602 V CA -0.346 62.059 62.300 0.174 0.000 0.896 602 V CB 0.804 32.774 31.823 0.245 0.000 0.986 602 V HN 0.400 nan 8.190 nan 0.000 0.447 603 Y N 1.453 121.874 120.300 0.201 0.000 2.485 603 Y HA 0.605 5.153 4.550 -0.003 0.000 0.345 603 Y C -0.125 175.848 175.900 0.123 0.000 0.998 603 Y CA -1.269 56.920 58.100 0.149 0.000 1.059 603 Y CB 1.677 40.215 38.460 0.129 0.000 1.234 603 Y HN 0.546 nan 8.280 nan 0.000 0.461 604 D N 2.467 123.008 120.400 0.236 0.000 2.462 604 D HA 0.138 4.776 4.640 -0.004 0.000 0.245 604 D C -0.238 176.153 176.300 0.152 0.000 1.122 604 D CA -0.227 53.871 54.000 0.163 0.000 0.864 604 D CB 0.306 41.180 40.800 0.123 0.000 1.098 604 D HN 0.766 nan 8.370 nan 0.000 0.541 605 N N 3.383 122.162 118.700 0.131 0.000 2.738 605 N HA -0.266 4.472 4.740 -0.004 0.000 0.249 605 N C 0.882 176.463 175.510 0.119 0.000 1.047 605 N CA 0.798 53.909 53.050 0.102 0.000 0.707 605 N CB -0.862 37.674 38.487 0.081 0.000 0.937 605 N HN 0.812 nan 8.380 nan 0.000 0.545 606 G N -1.601 107.291 108.800 0.153 0.000 2.245 606 G HA2 -0.334 3.624 3.960 -0.004 0.000 0.264 606 G HA3 -0.334 3.624 3.960 -0.004 0.000 0.264 606 G C 0.131 175.204 174.900 0.288 0.000 0.985 606 G CA 0.505 45.700 45.100 0.159 0.000 0.625 606 G HN 0.509 nan 8.290 nan 0.000 0.536 607 V N 1.698 121.770 119.914 0.263 0.000 2.406 607 V HA 0.382 4.499 4.120 -0.004 0.000 0.272 607 V C 0.920 177.143 176.094 0.216 0.000 1.043 607 V CA -0.504 61.934 62.300 0.230 0.000 0.915 607 V CB 1.595 33.498 31.823 0.134 0.000 0.988 607 V HN 0.406 nan 8.190 nan 0.000 0.466 608 K N 3.547 124.028 120.400 0.136 0.000 2.416 608 K HA 0.175 4.493 4.320 -0.004 0.000 0.283 608 K C 0.684 177.224 176.600 -0.100 0.000 1.037 608 K CA 0.069 56.198 56.287 -0.263 0.000 0.995 608 K CB 0.850 33.188 32.500 -0.271 0.000 0.938 608 K HN 0.667 nan 8.250 nan 0.000 0.475 609 V N 2.120 121.984 119.914 -0.083 0.000 3.548 609 V HA 0.395 4.513 4.120 -0.004 0.000 0.279 609 V C -0.290 175.882 176.094 0.130 0.000 1.446 609 V CA -0.293 62.030 62.300 0.038 0.000 1.023 609 V CB -0.229 31.640 31.823 0.077 0.000 0.820 609 V HN 0.620 nan 8.190 nan 0.000 0.438 610 F N 0.892 120.780 119.950 -0.104 0.000 2.608 610 F HA 0.797 5.321 4.527 -0.004 0.000 0.309 610 F C 0.225 175.986 175.800 -0.066 0.000 1.103 610 F CA 0.302 58.265 58.000 -0.062 0.000 0.954 610 F CB 1.504 40.486 39.000 -0.030 0.000 1.267 610 F HN 0.610 nan 8.300 nan 0.000 0.444 611 G N 3.858 112.160 108.800 -0.830 0.000 2.796 611 G HA2 -0.089 3.869 3.960 -0.004 0.000 0.571 611 G HA3 -0.089 3.869 3.960 -0.004 0.000 0.571 611 G C -1.800 172.965 174.900 -0.225 0.000 1.370 611 G CA -0.728 44.063 45.100 -0.515 0.000 0.856 611 G HN 0.867 nan 8.290 nan 0.000 0.538 612 N N 0.371 119.025 118.700 -0.076 0.000 2.328 612 N HA 0.552 5.290 4.740 -0.004 0.000 0.299 612 N C -0.356 175.188 175.510 0.056 0.000 1.179 612 N CA -0.586 52.471 53.050 0.011 0.000 0.793 612 N CB 1.995 40.537 38.487 0.093 0.000 1.366 612 N HN 0.736 nan 8.380 nan 0.000 0.493 613 E N 0.669 120.745 120.200 -0.207 0.000 2.232 613 E HA 0.442 4.790 4.350 -0.004 0.000 0.264 613 E C -2.017 173.836 176.600 -1.244 0.000 0.973 613 E CA -1.589 54.353 56.400 -0.764 0.000 0.849 613 E CB 1.111 30.504 29.700 -0.511 0.000 1.198 613 E HN 0.366 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 62.115 63.100 -1.641 0.000 0.800 614 P CB 0.000 30.821 31.700 -1.464 0.000 0.726