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 2c8n_1_C DATA FIRST_RESID 4 DATA SEQUENCE ARMTVDKDYK IAEIDKRIYG SFVEHLGRAV YDGLYQPGNS KSDEDGFRKD DATA SEQUENCE VIELVKELNV PIIRYPGGNF VSNYFWEDGV GPVEDRPRRL DLAWKSIEPN DATA SEQUENCE QVGINEFAKW CKKVNAEIMM AVNLGTRGIS DACNLLEYCN HPGGSKYSDM DATA SEQUENCE RIKHGVKEPH NIKVWCLGNA MDGPWQVGHK TMDEYGRIAE ETARAMKMID DATA SEQUENCE PSIELVACGS SSKDMPTFPQ WEATVLDYAY DYVDYISLHQ YYGNKENDTA DATA SEQUENCE DFLAKSDDLD DFIRSVIATC DYIKAKKRSK KDIYLSFDEW NVWYHSNNED DATA SEQUENCE ANIMQNEPWR IAPPLLEDIY TFEDALLVGL MLITLMKHAD RIKIACLAQL DATA SEQUENCE INVIAPIVTE RNGGAAWRQT IFYPFMHASK YGRGIVLQPV INSPLHDTSK DATA SEQUENCE HEDVTDIESV AIYNEEKEEV TIFAVNRNIH EDIVLVSDVR GMKDYRLLEH DATA SEQUENCE IVLEHQDLKI RNSVNGEEVY PKNSDKSSFD DGILTSMLRR ASWNVIRIG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.584 177.584 -0.001 0.000 1.274 4 A CA 0.000 52.041 52.037 0.006 0.000 0.836 4 A CB 0.000 19.006 19.000 0.010 0.000 0.831 5 R N 1.498 121.995 120.500 -0.006 0.000 2.409 5 R HA 0.683 5.023 4.340 -0.000 0.000 0.313 5 R C -0.643 175.646 176.300 -0.018 0.000 0.953 5 R CA -0.335 55.759 56.100 -0.011 0.000 0.849 5 R CB 2.114 32.408 30.300 -0.010 0.000 1.171 5 R HN 0.806 nan 8.270 nan 0.000 0.458 6 M N 1.874 121.462 119.600 -0.020 0.000 2.465 6 M HA 0.374 4.854 4.480 -0.000 0.000 0.316 6 M C -1.043 175.241 176.300 -0.028 0.000 1.121 6 M CA -0.411 54.871 55.300 -0.029 0.000 0.934 6 M CB 2.504 35.085 32.600 -0.032 0.000 1.692 6 M HN 0.534 nan 8.290 nan 0.000 0.444 7 T N 3.850 118.383 114.554 -0.035 0.000 2.815 7 T HA 0.603 4.953 4.350 -0.000 0.000 0.289 7 T C -1.433 173.244 174.700 -0.038 0.000 1.000 7 T CA -0.564 61.518 62.100 -0.030 0.000 0.958 7 T CB 0.663 69.517 68.868 -0.022 0.000 0.944 7 T HN 0.458 nan 8.240 nan 0.000 0.442 8 V N 5.454 125.351 119.914 -0.029 0.000 2.311 8 V HA 0.433 4.553 4.120 -0.000 0.000 0.275 8 V C -0.161 175.917 176.094 -0.026 0.000 1.022 8 V CA -0.714 61.568 62.300 -0.030 0.000 0.830 8 V CB 1.015 32.825 31.823 -0.021 0.000 1.012 8 V HN 0.946 nan 8.190 nan 0.000 0.452 9 D N 4.389 124.782 120.400 -0.012 0.000 2.344 9 D HA 0.552 5.192 4.640 -0.000 0.000 0.239 9 D C 0.928 177.228 176.300 -0.001 0.000 1.064 9 D CA -0.054 53.950 54.000 0.007 0.000 0.829 9 D CB 2.010 42.856 40.800 0.076 0.000 1.129 9 D HN 0.400 nan 8.370 nan 0.000 0.506 10 K N 2.212 122.562 120.400 -0.083 0.000 2.063 10 K HA -0.122 4.197 4.320 -0.000 0.000 0.208 10 K C 1.641 178.211 176.600 -0.050 0.000 1.048 10 K CA 2.242 58.432 56.287 -0.163 0.000 0.928 10 K CB -1.593 nan 32.500 nan 0.000 0.713 10 K HN 0.692 nan 8.250 nan 0.000 0.442 11 D N -1.660 118.729 120.400 -0.017 0.000 2.371 11 D HA 0.101 4.741 4.640 -0.000 0.000 0.234 11 D C 0.199 176.528 176.300 0.048 0.000 1.049 11 D CA 0.359 54.361 54.000 0.003 0.000 0.907 11 D CB -0.324 40.464 40.800 -0.020 0.000 0.891 11 D HN 0.520 nan 8.370 nan 0.000 0.531 12 Y N 0.870 121.154 120.300 -0.026 0.000 2.805 12 Y HA 0.461 5.011 4.550 -0.000 0.000 0.339 12 Y C -0.471 175.429 175.900 -0.001 0.000 1.012 12 Y CA -1.873 56.219 58.100 -0.012 0.000 1.262 12 Y CB 0.170 38.620 38.460 -0.017 0.000 1.100 12 Y HN -0.102 nan 8.280 nan 0.000 0.559 13 K N 3.978 124.576 120.400 0.330 0.000 2.090 13 K HA 0.495 4.815 4.320 -0.000 0.000 0.249 13 K C 0.364 177.095 176.600 0.218 0.000 0.995 13 K CA -0.390 56.025 56.287 0.212 0.000 0.914 13 K CB 1.869 34.451 32.500 0.136 0.000 1.057 13 K HN 0.507 nan 8.250 nan 0.000 0.462 14 I N -0.195 120.448 120.570 0.121 0.000 3.196 14 I HA 0.264 4.434 4.170 -0.000 0.000 0.248 14 I C 0.325 176.488 176.117 0.076 0.000 1.105 14 I CA 0.088 61.438 61.300 0.084 0.000 1.482 14 I CB 0.639 38.649 38.000 0.015 0.000 1.400 14 I HN 0.689 nan 8.210 nan 0.000 0.464 15 A N 0.321 123.180 122.820 0.065 0.000 2.511 15 A HA 0.472 4.792 4.320 -0.000 0.000 0.293 15 A C -1.429 176.188 177.584 0.056 0.000 1.098 15 A CA -0.452 51.622 52.037 0.061 0.000 0.643 15 A CB 0.989 20.023 19.000 0.057 0.000 1.302 15 A HN 0.120 nan 8.150 nan 0.000 0.446 16 E N 0.405 120.631 120.200 0.044 0.000 2.259 16 E HA 0.530 4.880 4.350 -0.000 0.000 0.281 16 E C -0.858 175.751 176.600 0.016 0.000 1.027 16 E CA -0.218 56.203 56.400 0.034 0.000 0.838 16 E CB 0.561 30.276 29.700 0.025 0.000 1.066 16 E HN 0.445 nan 8.360 nan 0.000 0.401 17 I N 4.216 124.799 120.570 0.021 0.000 2.533 17 I HA -0.009 4.161 4.170 -0.000 0.000 0.284 17 I C 0.254 176.367 176.117 -0.007 0.000 1.109 17 I CA 0.271 61.572 61.300 0.001 0.000 1.412 17 I CB 0.521 38.545 38.000 0.040 0.000 1.396 17 I HN 0.602 nan 8.210 nan 0.000 0.543 18 D N 7.195 127.568 120.400 -0.045 0.000 2.295 18 D HA 0.023 4.663 4.640 -0.000 0.000 0.248 18 D C 1.057 177.332 176.300 -0.042 0.000 1.154 18 D CA -0.344 53.631 54.000 -0.042 0.000 0.857 18 D CB 1.227 41.990 40.800 -0.061 0.000 1.117 18 D HN 0.549 nan 8.370 nan 0.000 0.468 19 K N 3.464 123.876 120.400 0.020 0.000 2.362 19 K HA -0.151 4.169 4.320 -0.000 0.000 0.202 19 K C 1.182 177.817 176.600 0.058 0.000 1.045 19 K CA 0.959 57.303 56.287 0.096 0.000 0.936 19 K CB 0.095 32.649 32.500 0.090 0.000 0.747 19 K HN 0.270 nan 8.250 nan 0.000 0.467 20 R N 1.131 121.625 120.500 -0.011 0.000 2.339 20 R HA 0.048 4.388 4.340 -0.000 0.000 0.199 20 R C 2.103 178.363 176.300 -0.066 0.000 1.018 20 R CA 0.887 56.975 56.100 -0.020 0.000 1.036 20 R CB -0.425 29.854 30.300 -0.036 0.000 0.899 20 R HN 0.540 nan 8.270 nan 0.000 0.473 21 I N -3.230 117.219 120.570 -0.203 0.000 3.111 21 I HA -0.109 4.061 4.170 -0.000 0.000 0.272 21 I C 0.347 176.248 176.117 -0.360 0.000 1.268 21 I CA 1.019 62.122 61.300 -0.327 0.000 1.467 21 I CB -0.011 37.682 38.000 -0.512 0.000 1.087 21 I HN -0.052 nan 8.210 nan 0.000 0.467 22 Y N 2.616 122.928 120.300 0.020 0.000 2.683 22 Y HA 0.532 5.082 4.550 -0.000 0.000 0.297 22 Y C 1.504 177.587 175.900 0.305 0.000 1.147 22 Y CA -0.711 57.401 58.100 0.019 0.000 1.274 22 Y CB -0.457 37.885 38.460 -0.197 0.000 1.143 22 Y HN 0.120 nan 8.280 nan 0.000 0.527 23 G N -0.583 108.411 108.800 0.322 0.000 2.588 23 G HA2 0.446 4.406 3.960 -0.000 0.000 0.281 23 G HA3 0.446 4.406 3.960 -0.000 0.000 0.281 23 G C -0.151 174.886 174.900 0.229 0.000 1.236 23 G CA -0.027 45.214 45.100 0.236 0.000 0.969 23 G HN 0.245 nan 8.290 nan 0.000 0.504 24 S N -2.073 113.690 115.700 0.105 0.000 3.121 24 S HA 0.765 5.234 4.470 -0.000 0.000 0.324 24 S C -2.170 172.526 174.600 0.159 0.000 1.192 24 S CA -0.488 57.727 58.200 0.025 0.000 0.937 24 S CB 1.262 64.386 63.200 -0.127 0.000 1.336 24 S HN 1.022 nan 8.310 nan 0.000 0.664 25 F N 1.536 121.441 119.950 -0.074 0.000 2.670 25 F HA 0.596 5.123 4.527 -0.000 0.000 0.332 25 F C -2.003 173.765 175.800 -0.053 0.000 1.179 25 F CA -0.811 57.162 58.000 -0.046 0.000 1.076 25 F CB 0.856 39.801 39.000 -0.091 0.000 1.322 25 F HN 0.283 nan 8.300 nan 0.000 0.515 26 V N 5.943 125.829 119.914 -0.046 0.000 2.350 26 V HA 0.400 4.520 4.120 -0.000 0.000 0.285 26 V C -0.352 175.451 176.094 -0.485 0.000 1.014 26 V CA -0.623 61.488 62.300 -0.315 0.000 0.831 26 V CB 1.513 33.324 31.823 -0.021 0.000 1.000 26 V HN 0.751 nan 8.190 nan 0.000 0.433 27 E N 3.460 123.194 120.200 -0.778 0.000 2.214 27 E HA 0.318 4.668 4.350 -0.000 0.000 0.274 27 E C -0.202 176.044 176.600 -0.590 0.000 0.977 27 E CA -0.780 55.263 56.400 -0.595 0.000 0.827 27 E CB 0.882 30.239 29.700 -0.571 0.000 1.130 27 E HN 0.725 nan 8.360 nan 0.000 0.394 28 H N 4.591 123.158 119.070 -0.839 0.000 3.629 28 H HA 0.095 4.651 4.556 -0.000 0.000 0.245 28 H C -0.547 174.414 175.328 -0.611 0.000 1.599 28 H CA 0.361 55.841 56.048 -0.947 0.000 1.557 28 H CB -0.308 28.299 29.762 -1.924 0.000 1.823 28 H HN 0.286 nan 8.280 nan 0.000 0.614 29 L N 1.017 121.964 121.223 -0.459 0.000 2.431 29 L HA 0.382 4.722 4.340 -0.000 0.000 0.266 29 L C 0.922 177.528 176.870 -0.441 0.000 0.978 29 L CA -0.207 54.300 54.840 -0.555 0.000 0.822 29 L CB 1.605 43.146 42.059 -0.864 0.000 1.310 29 L HN 0.697 nan 8.230 nan 0.000 0.409 30 G N 3.978 112.576 108.800 -0.338 0.000 2.698 30 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.337 30 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.337 30 G C 0.550 175.350 174.900 -0.166 0.000 1.286 30 G CA 0.745 45.705 45.100 -0.234 0.000 1.000 30 G HN 0.730 nan 8.290 nan 0.000 0.547 31 R N 1.242 121.624 120.500 -0.197 0.000 2.609 31 R HA 0.509 4.849 4.340 -0.000 0.000 0.326 31 R C 2.331 178.494 176.300 -0.229 0.000 1.090 31 R CA 0.580 56.587 56.100 -0.155 0.000 1.072 31 R CB 0.144 30.370 30.300 -0.124 0.000 1.330 31 R HN 0.536 nan 8.270 nan 0.000 0.572 32 A N 0.551 123.181 122.820 -0.317 0.000 1.858 32 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 32 A C 1.948 179.281 177.584 -0.418 0.000 1.190 32 A CA 1.485 53.291 52.037 -0.385 0.000 0.617 32 A CB -0.123 18.595 19.000 -0.471 0.000 0.827 32 A HN 0.119 nan 8.150 nan 0.000 0.443 33 V N -1.938 117.677 119.914 -0.499 0.000 2.398 33 V HA 0.029 4.149 4.120 -0.000 0.000 0.236 33 V C 0.690 176.502 176.094 -0.470 0.000 1.054 33 V CA 0.413 62.326 62.300 -0.645 0.000 1.060 33 V CB -0.949 30.246 31.823 -1.047 0.000 0.707 33 V HN 0.498 nan 8.190 nan 0.000 0.480 34 Y N 1.293 121.528 120.300 -0.109 0.000 2.377 34 Y HA 0.339 4.889 4.550 -0.000 0.000 0.330 34 Y C 0.959 176.821 175.900 -0.064 0.000 1.108 34 Y CA -0.031 58.064 58.100 -0.009 0.000 1.308 34 Y CB -0.151 38.321 38.460 0.019 0.000 1.216 34 Y HN 0.349 nan 8.280 nan 0.000 0.518 35 D N 0.515 120.958 120.400 0.073 0.000 2.911 35 D HA -0.174 4.466 4.640 -0.000 0.000 0.227 35 D C 0.588 176.853 176.300 -0.059 0.000 1.164 35 D CA 1.392 55.391 54.000 -0.003 0.000 0.782 35 D CB -0.913 39.890 40.800 0.005 0.000 1.094 35 D HN 0.869 nan 8.370 nan 0.000 0.425 36 G N -0.736 108.005 108.800 -0.098 0.000 2.665 36 G HA2 0.359 4.319 3.960 -0.000 0.000 0.204 36 G HA3 0.359 4.319 3.960 -0.000 0.000 0.204 36 G C 1.143 175.956 174.900 -0.145 0.000 1.883 36 G CA 0.115 45.123 45.100 -0.153 0.000 0.734 36 G HN 0.385 nan 8.290 nan 0.000 0.811 37 L N -1.809 119.269 121.223 -0.243 0.000 2.270 37 L HA 0.461 4.801 4.340 -0.000 0.000 0.210 37 L C 0.854 177.675 176.870 -0.082 0.000 1.104 37 L CA 0.623 55.303 54.840 -0.267 0.000 0.804 37 L CB -0.350 41.229 42.059 -0.799 0.000 0.937 37 L HN 0.175 nan 8.230 nan 0.000 0.450 38 Y N 2.050 122.222 120.300 -0.214 0.000 2.402 38 Y HA 0.556 5.106 4.550 -0.000 0.000 0.332 38 Y C -0.792 175.098 175.900 -0.016 0.000 0.960 38 Y CA -0.945 57.123 58.100 -0.054 0.000 1.228 38 Y CB 0.705 39.082 38.460 -0.139 0.000 1.120 38 Y HN 0.237 nan 8.280 nan 0.000 0.491 39 Q N 8.065 127.666 119.800 -0.333 0.000 3.429 39 Q HA 0.215 4.555 4.340 -0.000 0.000 0.237 39 Q C -2.308 173.499 176.000 -0.322 0.000 0.932 39 Q CA -1.803 53.830 55.803 -0.284 0.000 0.731 39 Q CB 1.602 30.271 28.738 -0.115 0.000 1.383 39 Q HN 0.489 nan 8.270 nan 0.000 0.446 40 P HA -0.223 nan 4.420 nan 0.000 0.214 40 P C 1.163 178.362 177.300 -0.170 0.000 1.172 40 P CA 1.660 64.554 63.100 -0.343 0.000 0.925 40 P CB 0.170 31.689 31.700 -0.301 0.000 0.793 41 G N -1.495 107.230 108.800 -0.125 0.000 3.210 41 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.220 41 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.220 41 G C 0.471 175.335 174.900 -0.059 0.000 1.200 41 G CA -0.128 44.927 45.100 -0.075 0.000 0.834 41 G HN 0.240 nan 8.290 nan 0.000 0.524 42 N N 0.230 118.890 118.700 -0.068 0.000 2.524 42 N HA 0.094 4.834 4.740 -0.000 0.000 0.283 42 N C 1.451 176.944 175.510 -0.029 0.000 1.142 42 N CA -0.120 52.904 53.050 -0.045 0.000 0.984 42 N CB 1.477 39.937 38.487 -0.046 0.000 1.155 42 N HN -0.009 nan 8.380 nan 0.000 0.467 43 S N 2.885 118.574 115.700 -0.018 0.000 2.382 43 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 43 S C 1.087 175.685 174.600 -0.003 0.000 1.027 43 S CA 1.301 59.495 58.200 -0.010 0.000 0.991 43 S CB 0.003 63.199 63.200 -0.007 0.000 0.823 43 S HN 0.589 nan 8.310 nan 0.000 0.469 44 K N 1.428 121.829 120.400 0.001 0.000 2.417 44 K HA 0.322 4.642 4.320 -0.000 0.000 0.196 44 K C 0.126 176.741 176.600 0.025 0.000 1.023 44 K CA -0.049 56.246 56.287 0.014 0.000 1.122 44 K CB 0.361 32.872 32.500 0.018 0.000 0.850 44 K HN 0.096 nan 8.250 nan 0.000 0.521 45 S N 1.295 117.002 115.700 0.012 0.000 2.672 45 S HA 0.185 4.655 4.470 -0.000 0.000 0.276 45 S C -0.191 174.422 174.600 0.022 0.000 1.207 45 S CA -1.003 57.211 58.200 0.022 0.000 1.002 45 S CB 1.017 64.202 63.200 -0.024 0.000 0.998 45 S HN 0.352 nan 8.310 nan 0.000 0.542 46 D N 0.182 120.607 120.400 0.042 0.000 2.539 46 D HA 0.274 4.914 4.640 -0.000 0.000 0.276 46 D C 0.499 176.781 176.300 -0.030 0.000 1.206 46 D CA -0.626 53.389 54.000 0.025 0.000 1.081 46 D CB 0.009 40.853 40.800 0.072 0.000 1.142 46 D HN 0.358 nan 8.370 nan 0.000 0.595 47 E N -0.799 119.385 120.200 -0.027 0.000 2.338 47 E HA -0.058 4.292 4.350 -0.000 0.000 0.197 47 E C 0.588 177.133 176.600 -0.091 0.000 1.007 47 E CA 0.909 57.284 56.400 -0.042 0.000 0.849 47 E CB -0.263 29.427 29.700 -0.016 0.000 0.774 47 E HN 0.370 nan 8.360 nan 0.000 0.506 48 D N -0.493 119.798 120.400 -0.180 0.000 2.350 48 D HA 0.103 4.743 4.640 -0.000 0.000 0.213 48 D C 1.092 177.114 176.300 -0.463 0.000 1.031 48 D CA 0.861 54.626 54.000 -0.392 0.000 0.861 48 D CB 0.569 40.958 40.800 -0.684 0.000 0.926 48 D HN 0.325 nan 8.370 nan 0.000 0.520 49 G N 0.802 109.430 108.800 -0.288 0.000 2.141 49 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.242 49 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.242 49 G C -0.025 174.812 174.900 -0.104 0.000 0.982 49 G CA -0.425 44.534 45.100 -0.235 0.000 0.662 49 G HN 0.134 nan 8.290 nan 0.000 0.527 50 F N 1.494 121.511 119.950 0.111 0.000 2.396 50 F HA 0.562 5.089 4.527 -0.000 0.000 0.343 50 F C 1.281 177.132 175.800 0.084 0.000 1.104 50 F CA -1.509 56.572 58.000 0.136 0.000 1.161 50 F CB 0.669 39.839 39.000 0.284 0.000 1.146 50 F HN -0.100 nan 8.300 nan 0.000 0.522 51 R N 3.203 123.858 120.500 0.259 0.000 2.421 51 R HA 0.044 4.384 4.340 -0.000 0.000 0.305 51 R C 1.122 177.521 176.300 0.164 0.000 1.039 51 R CA 0.019 56.206 56.100 0.146 0.000 1.003 51 R CB 0.409 30.758 30.300 0.081 0.000 0.959 51 R HN 0.751 nan 8.270 nan 0.000 0.427 52 K N 1.601 122.069 120.400 0.114 0.000 2.057 52 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 52 K C 1.313 177.949 176.600 0.059 0.000 1.050 52 K CA 1.910 58.249 56.287 0.087 0.000 0.935 52 K CB 0.135 32.670 32.500 0.059 0.000 0.715 52 K HN 0.592 nan 8.250 nan 0.000 0.439 53 D N 0.508 120.936 120.400 0.048 0.000 2.144 53 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 53 D C 1.853 178.173 176.300 0.033 0.000 0.984 53 D CA 0.978 54.996 54.000 0.031 0.000 0.834 53 D CB -0.697 40.117 40.800 0.024 0.000 0.955 53 D HN -0.007 nan 8.370 nan 0.000 0.465 54 V N 1.363 121.309 119.914 0.055 0.000 2.255 54 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 54 V C 2.802 178.936 176.094 0.066 0.000 1.051 54 V CA 1.532 63.874 62.300 0.070 0.000 1.018 54 V CB -0.597 31.294 31.823 0.112 0.000 0.641 54 V HN 0.155 nan 8.190 nan 0.000 0.445 55 I N -0.195 120.413 120.570 0.065 0.000 2.145 55 I HA -0.295 3.875 4.170 -0.000 0.000 0.244 55 I C 2.622 178.692 176.117 -0.079 0.000 1.075 55 I CA 1.684 62.943 61.300 -0.068 0.000 1.332 55 I CB -0.459 37.499 38.000 -0.071 0.000 1.033 55 I HN 0.293 nan 8.210 nan 0.000 0.410 56 E N 0.820 121.006 120.200 -0.024 0.000 2.085 56 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 56 E C 2.182 178.791 176.600 0.014 0.000 0.994 56 E CA 1.322 57.715 56.400 -0.012 0.000 0.801 56 E CB -0.315 29.387 29.700 0.004 0.000 0.743 56 E HN 0.438 nan 8.360 nan 0.000 0.453 57 L N -0.754 120.491 121.223 0.036 0.000 2.109 57 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 57 L C 2.235 179.186 176.870 0.135 0.000 1.086 57 L CA 0.464 55.376 54.840 0.120 0.000 0.760 57 L CB -0.219 41.899 42.059 0.099 0.000 0.910 57 L HN 0.052 nan 8.230 nan 0.000 0.437 58 V N -0.196 119.721 119.914 0.005 0.000 2.307 58 V HA -0.259 3.860 4.120 -0.000 0.000 0.245 58 V C 2.449 178.482 176.094 -0.103 0.000 1.045 58 V CA 1.597 63.843 62.300 -0.091 0.000 1.024 58 V CB -0.495 31.212 31.823 -0.193 0.000 0.651 58 V HN 0.387 nan 8.190 nan 0.000 0.449 59 K N -0.228 120.109 120.400 -0.104 0.000 2.103 59 K HA -0.254 4.066 4.320 -0.000 0.000 0.207 59 K C 2.220 178.807 176.600 -0.023 0.000 1.048 59 K CA 1.741 57.976 56.287 -0.086 0.000 0.930 59 K CB -0.146 32.301 32.500 -0.088 0.000 0.716 59 K HN 0.545 nan 8.250 nan 0.000 0.444 60 E N 0.938 121.165 120.200 0.045 0.000 2.077 60 E HA -0.154 4.195 4.350 -0.000 0.000 0.193 60 E C 2.043 178.705 176.600 0.104 0.000 0.989 60 E CA 0.698 57.175 56.400 0.128 0.000 0.800 60 E CB 0.075 29.930 29.700 0.258 0.000 0.746 60 E HN 0.221 nan 8.360 nan 0.000 0.452 61 L N 0.561 121.787 121.223 0.004 0.000 2.046 61 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 61 L C 0.701 177.563 176.870 -0.013 0.000 1.077 61 L CA 0.677 55.436 54.840 -0.135 0.000 0.747 61 L CB -0.326 41.545 42.059 -0.313 0.000 0.896 61 L HN 0.316 nan 8.230 nan 0.000 0.432 62 N N 0.168 118.853 118.700 -0.026 0.000 2.469 62 N HA -0.162 4.578 4.740 -0.000 0.000 0.283 62 N C -1.227 174.310 175.510 0.045 0.000 1.326 62 N CA 0.176 53.209 53.050 -0.027 0.000 0.646 62 N CB -0.752 37.697 38.487 -0.063 0.000 0.894 62 N HN -0.051 nan 8.380 nan 0.000 0.533 63 V N 5.662 125.591 119.914 0.025 0.000 2.334 63 V HA 0.338 4.458 4.120 -0.000 0.000 0.281 63 V C -1.312 174.794 176.094 0.019 0.000 1.016 63 V CA -1.092 61.258 62.300 0.083 0.000 0.832 63 V CB 1.737 33.575 31.823 0.024 0.000 0.999 63 V HN 0.385 nan 8.190 nan 0.000 0.439 64 P HA 0.173 nan 4.420 nan 0.000 0.227 64 P C 0.169 177.469 177.300 0.001 0.000 1.161 64 P CA 0.749 63.858 63.100 0.015 0.000 0.788 64 P CB 0.736 32.460 31.700 0.040 0.000 0.822 65 I N -0.817 119.768 120.570 0.025 0.000 2.656 65 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 65 I C -1.591 174.557 176.117 0.051 0.000 1.144 65 I CA -1.333 59.978 61.300 0.018 0.000 1.038 65 I CB 2.180 40.184 38.000 0.006 0.000 1.244 65 I HN -0.372 nan 8.210 nan 0.000 0.420 66 I N 6.789 127.405 120.570 0.076 0.000 2.447 66 I HA 0.438 4.608 4.170 -0.000 0.000 0.287 66 I C -0.173 176.077 176.117 0.222 0.000 1.023 66 I CA -0.688 60.716 61.300 0.173 0.000 1.083 66 I CB 1.861 40.010 38.000 0.249 0.000 1.245 66 I HN 0.530 nan 8.210 nan 0.000 0.434 67 R N 5.435 126.070 120.500 0.224 0.000 2.442 67 R HA 0.321 4.661 4.340 -0.000 0.000 0.291 67 R C -1.784 174.759 176.300 0.404 0.000 1.069 67 R CA 0.135 56.352 56.100 0.196 0.000 1.022 67 R CB 0.629 30.891 30.300 -0.064 0.000 0.976 67 R HN 0.594 nan 8.270 nan 0.000 0.443 68 Y N 5.674 126.012 120.300 0.063 0.000 2.558 68 Y HA 0.312 4.862 4.550 -0.000 0.000 0.333 68 Y C -2.381 173.481 175.900 -0.062 0.000 1.125 68 Y CA -2.023 56.011 58.100 -0.110 0.000 1.039 68 Y CB 2.524 40.717 38.460 -0.446 0.000 1.331 68 Y HN 0.520 nan 8.280 nan 0.000 0.456 69 P HA 0.354 nan 4.420 nan 0.000 0.268 69 P C -0.173 177.023 177.300 -0.172 0.000 1.329 69 P CA 0.604 63.116 63.100 -0.979 0.000 0.899 69 P CB 1.118 32.024 31.700 -1.323 0.000 1.378 70 G N -1.723 107.164 108.800 0.146 0.000 2.506 70 G HA2 0.530 4.490 3.960 -0.000 0.000 0.292 70 G HA3 0.530 4.490 3.960 -0.000 0.000 0.292 70 G C -0.835 174.266 174.900 0.334 0.000 1.425 70 G CA -0.134 45.202 45.100 0.394 0.000 0.788 70 G HN 0.229 nan 8.290 nan 0.000 0.490 71 G N -0.931 108.109 108.800 0.400 0.000 2.692 71 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.686 71 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.686 71 G C 0.617 175.790 174.900 0.455 0.000 1.243 71 G CA 0.280 45.737 45.100 0.595 0.000 0.782 71 G HN 1.026 nan 8.290 nan 0.000 0.625 72 N N -0.384 118.615 118.700 0.499 0.000 2.258 72 N HA -0.181 4.559 4.740 -0.000 0.000 0.187 72 N C 2.034 177.695 175.510 0.252 0.000 1.012 72 N CA 1.637 54.877 53.050 0.316 0.000 0.870 72 N CB -0.109 38.474 38.487 0.159 0.000 0.977 72 N HN 0.557 nan 8.380 nan 0.000 0.434 73 F N 1.417 121.527 119.950 0.267 0.000 2.126 73 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 73 F C 2.166 178.021 175.800 0.092 0.000 1.096 73 F CA 0.975 59.090 58.000 0.192 0.000 1.255 73 F CB -0.466 38.649 39.000 0.192 0.000 0.997 73 F HN -0.176 nan 8.300 nan 0.000 0.479 74 V N -0.721 119.260 119.914 0.112 0.000 2.809 74 V HA -0.182 3.938 4.120 -0.000 0.000 0.256 74 V C 2.135 178.214 176.094 -0.026 0.000 1.080 74 V CA 2.106 64.414 62.300 0.014 0.000 1.102 74 V CB -0.469 31.420 31.823 0.111 0.000 0.705 74 V HN 0.416 nan 8.190 nan 0.000 0.475 75 S N 0.616 116.304 115.700 -0.019 0.000 2.515 75 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 75 S C 1.328 175.880 174.600 -0.080 0.000 0.987 75 S CA 1.202 59.383 58.200 -0.032 0.000 0.936 75 S CB -0.321 62.873 63.200 -0.011 0.000 0.766 75 S HN 0.717 nan 8.310 nan 0.000 0.528 76 N N 0.131 118.764 118.700 -0.113 0.000 2.466 76 N HA 0.147 4.887 4.740 -0.000 0.000 0.272 76 N C -1.168 174.289 175.510 -0.089 0.000 1.455 76 N CA -0.392 52.605 53.050 -0.088 0.000 0.875 76 N CB 0.185 38.677 38.487 0.009 0.000 1.372 76 N HN 0.211 nan 8.380 nan 0.000 0.492 77 Y N 0.426 120.502 120.300 -0.374 0.000 2.334 77 Y HA 0.510 5.060 4.550 -0.000 0.000 0.328 77 Y C -1.206 174.512 175.900 -0.304 0.000 1.130 77 Y CA -1.001 56.899 58.100 -0.332 0.000 1.163 77 Y CB 0.422 38.627 38.460 -0.425 0.000 1.207 77 Y HN -0.044 nan 8.280 nan 0.000 0.471 78 F N 7.223 126.769 119.950 -0.673 0.000 2.359 78 F HA 0.157 4.684 4.527 -0.000 0.000 0.369 78 F C 0.650 175.902 175.800 -0.913 0.000 1.084 78 F CA -1.221 56.420 58.000 -0.599 0.000 1.096 78 F CB 0.331 39.103 39.000 -0.379 0.000 1.335 78 F HN 0.804 nan 8.300 nan 0.000 0.457 79 W N 1.987 122.847 121.300 -0.733 0.000 2.313 79 W HA -0.242 4.418 4.660 -0.000 0.000 0.293 79 W C 0.784 177.154 176.519 -0.248 0.000 1.216 79 W CA 1.728 58.757 57.345 -0.527 0.000 1.223 79 W CB -0.756 28.626 29.460 -0.130 0.000 1.138 79 W HN 0.421 nan 8.180 nan 0.000 0.535 80 E N 1.260 120.837 120.200 -1.038 0.000 2.097 80 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 80 E C 1.551 177.953 176.600 -0.331 0.000 1.000 80 E CA 2.380 58.286 56.400 -0.824 0.000 0.804 80 E CB -0.703 28.544 29.700 -0.755 0.000 0.740 80 E HN 0.169 nan 8.360 nan 0.000 0.454 81 D N -0.654 119.586 120.400 -0.266 0.000 2.354 81 D HA -0.100 4.540 4.640 -0.000 0.000 0.216 81 D C 1.525 177.832 176.300 0.011 0.000 0.970 81 D CA 1.331 55.263 54.000 -0.113 0.000 0.905 81 D CB -0.333 40.415 40.800 -0.087 0.000 0.903 81 D HN 0.342 nan 8.370 nan 0.000 0.508 82 G N -0.080 108.755 108.800 0.060 0.000 3.159 82 G HA2 0.292 4.252 3.960 -0.000 0.000 0.232 82 G HA3 0.292 4.252 3.960 -0.000 0.000 0.232 82 G C 0.543 175.541 174.900 0.164 0.000 1.116 82 G CA 0.180 45.403 45.100 0.206 0.000 0.767 82 G HN 0.246 nan 8.290 nan 0.000 0.547 83 V N -3.508 116.443 119.914 0.060 0.000 3.113 83 V HA 1.005 5.125 4.120 -0.000 0.000 0.316 83 V C 0.530 176.484 176.094 -0.233 0.000 1.125 83 V CA -0.339 61.958 62.300 -0.005 0.000 1.026 83 V CB 1.099 32.987 31.823 0.107 0.000 1.080 83 V HN 1.385 nan 8.190 nan 0.000 0.444 84 G N 1.147 109.579 108.800 -0.613 0.000 2.685 84 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.387 84 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.387 84 G C -3.015 171.783 174.900 -0.169 0.000 1.324 84 G CA -0.430 44.289 45.100 -0.636 0.000 0.878 84 G HN 0.987 nan 8.290 nan 0.000 0.527 85 P HA 0.165 nan 4.420 nan 0.000 0.261 85 P C 1.194 178.501 177.300 0.013 0.000 1.165 85 P CA 0.279 63.390 63.100 0.018 0.000 0.759 85 P CB 0.997 32.720 31.700 0.038 0.000 0.772 86 V N 3.330 123.265 119.914 0.034 0.000 2.720 86 V HA -0.244 3.876 4.120 -0.000 0.000 0.256 86 V C 1.432 177.550 176.094 0.041 0.000 1.082 86 V CA 2.100 64.428 62.300 0.047 0.000 1.101 86 V CB -0.724 31.140 31.823 0.068 0.000 0.693 86 V HN 0.538 nan 8.190 nan 0.000 0.479 87 E N -0.680 119.539 120.200 0.032 0.000 2.385 87 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 87 E C 1.428 178.037 176.600 0.015 0.000 1.013 87 E CA 0.791 57.207 56.400 0.025 0.000 0.866 87 E CB -0.133 29.582 29.700 0.024 0.000 0.832 87 E HN 0.539 nan 8.360 nan 0.000 0.500 88 D N 0.480 120.887 120.400 0.011 0.000 2.354 88 D HA 0.034 4.674 4.640 -0.000 0.000 0.209 88 D C 0.041 176.335 176.300 -0.010 0.000 1.015 88 D CA 0.132 54.132 54.000 -0.001 0.000 0.867 88 D CB 0.172 40.972 40.800 0.001 0.000 0.933 88 D HN 0.038 nan 8.370 nan 0.000 0.520 89 R N 2.209 122.709 120.500 0.000 0.000 2.449 89 R HA 0.189 4.529 4.340 -0.000 0.000 0.296 89 R C -2.079 174.223 176.300 0.004 0.000 1.047 89 R CA -0.915 55.187 56.100 0.003 0.000 1.018 89 R CB 0.261 30.582 30.300 0.035 0.000 0.962 89 R HN 0.090 nan 8.270 nan 0.000 0.428 90 P HA 0.188 nan 4.420 nan 0.000 0.278 90 P C -0.858 176.443 177.300 0.001 0.000 1.258 90 P CA -0.583 62.503 63.100 -0.024 0.000 0.811 90 P CB 0.912 32.576 31.700 -0.060 0.000 1.063 91 R N 1.340 121.834 120.500 -0.010 0.000 2.312 91 R HA 0.462 4.802 4.340 -0.000 0.000 0.311 91 R C 0.292 176.583 176.300 -0.014 0.000 1.004 91 R CA -0.545 55.558 56.100 0.005 0.000 0.902 91 R CB 0.893 31.188 30.300 -0.009 0.000 1.073 91 R HN 0.367 nan 8.270 nan 0.000 0.457 92 R N 2.636 123.152 120.500 0.027 0.000 2.803 92 R HA 0.401 4.741 4.340 -0.000 0.000 0.276 92 R C -0.493 175.828 176.300 0.034 0.000 0.978 92 R CA -1.052 55.054 56.100 0.009 0.000 0.939 92 R CB 1.160 31.490 30.300 0.051 0.000 1.179 92 R HN 0.466 nan 8.270 nan 0.000 0.472 93 L N 1.461 122.659 121.223 -0.042 0.000 2.410 93 L HA 0.138 4.478 4.340 -0.000 0.000 0.273 93 L C 0.364 177.352 176.870 0.196 0.000 1.152 93 L CA -0.167 54.657 54.840 -0.027 0.000 0.855 93 L CB 0.240 42.135 42.059 -0.272 0.000 1.129 93 L HN 0.478 nan 8.230 nan 0.000 0.463 94 D N 3.191 123.838 120.400 0.413 0.000 2.454 94 D HA 0.258 4.898 4.640 -0.000 0.000 0.225 94 D C 0.803 177.334 176.300 0.383 0.000 1.081 94 D CA -0.394 53.833 54.000 0.378 0.000 0.864 94 D CB 0.962 42.066 40.800 0.508 0.000 1.040 94 D HN 0.375 nan 8.370 nan 0.000 0.517 95 L N 2.756 124.126 121.223 0.245 0.000 2.217 95 L HA 0.014 4.354 4.340 -0.000 0.000 0.211 95 L C 2.323 179.189 176.870 -0.007 0.000 1.107 95 L CA 0.803 55.752 54.840 0.181 0.000 0.783 95 L CB -0.524 41.614 42.059 0.131 0.000 0.919 95 L HN 0.434 nan 8.230 nan 0.000 0.442 96 A N 0.066 122.828 122.820 -0.097 0.000 1.902 96 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 96 A C 1.437 178.533 177.584 -0.813 0.000 1.181 96 A CA 1.619 53.358 52.037 -0.496 0.000 0.623 96 A CB -0.580 18.105 19.000 -0.525 0.000 0.818 96 A HN 0.646 nan 8.150 nan 0.000 0.443 97 W N -2.449 118.921 121.300 0.117 0.000 2.467 97 W HA 0.476 5.136 4.660 -0.000 0.000 0.369 97 W C 0.210 176.699 176.519 -0.048 0.000 0.938 97 W CA -0.573 56.797 57.345 0.043 0.000 1.845 97 W CB 0.678 30.177 29.460 0.065 0.000 1.167 97 W HN -0.006 nan 8.180 nan 0.000 0.558 98 K N 0.796 121.184 120.400 -0.020 0.000 3.148 98 K HA -0.185 4.135 4.320 -0.000 0.000 0.267 98 K C -0.572 175.870 176.600 -0.264 0.000 0.996 98 K CA 0.704 56.684 56.287 -0.512 0.000 0.737 98 K CB -2.064 30.059 32.500 -0.629 0.000 1.308 98 K HN 0.102 nan 8.250 nan 0.000 0.470 99 S N -0.289 115.576 115.700 0.275 0.000 2.634 99 S HA 0.679 5.149 4.470 -0.000 0.000 0.296 99 S C -0.157 174.775 174.600 0.554 0.000 1.104 99 S CA -1.065 57.374 58.200 0.400 0.000 0.920 99 S CB 1.817 65.194 63.200 0.295 0.000 1.111 99 S HN 0.150 nan 8.310 nan 0.000 0.493 100 I N 2.467 123.260 120.570 0.373 0.000 2.312 100 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 100 I C 0.143 176.364 176.117 0.174 0.000 1.008 100 I CA -0.398 61.043 61.300 0.235 0.000 1.226 100 I CB 0.788 38.868 38.000 0.134 0.000 1.371 100 I HN 0.646 nan 8.210 nan 0.000 0.468 101 E N 10.436 130.769 120.200 0.222 0.000 2.052 101 E HA 0.288 4.638 4.350 -0.000 0.000 0.283 101 E C -1.845 174.843 176.600 0.146 0.000 1.071 101 E CA -1.951 54.598 56.400 0.249 0.000 0.851 101 E CB 1.142 31.121 29.700 0.465 0.000 1.066 101 E HN 0.271 nan 8.360 nan 0.000 0.396 102 P HA -0.052 nan 4.420 nan 0.000 0.225 102 P C -0.514 176.851 177.300 0.109 0.000 1.156 102 P CA 0.398 63.496 63.100 -0.004 0.000 0.787 102 P CB 0.222 31.824 31.700 -0.163 0.000 0.802 103 N N -0.739 118.105 118.700 0.241 0.000 2.782 103 N HA -0.167 4.573 4.740 -0.000 0.000 0.251 103 N C 0.824 176.491 175.510 0.262 0.000 1.101 103 N CA 0.814 54.042 53.050 0.297 0.000 0.764 103 N CB -1.782 36.834 38.487 0.215 0.000 1.122 103 N HN 0.406 nan 8.380 nan 0.000 0.561 104 Q N -0.366 119.612 119.800 0.296 0.000 2.291 104 Q HA 0.062 4.402 4.340 -0.000 0.000 0.205 104 Q C 0.442 176.489 176.000 0.079 0.000 0.970 104 Q CA 0.890 56.828 55.803 0.224 0.000 0.876 104 Q CB 0.446 29.386 28.738 0.336 0.000 0.935 104 Q HN 0.169 nan 8.270 nan 0.000 0.455 105 V N 0.885 120.862 119.914 0.105 0.000 2.334 105 V HA 0.545 4.665 4.120 -0.000 0.000 0.281 105 V C 0.254 176.502 176.094 0.257 0.000 1.016 105 V CA -0.502 61.782 62.300 -0.027 0.000 0.832 105 V CB 1.057 32.667 31.823 -0.354 0.000 0.999 105 V HN 0.231 nan 8.190 nan 0.000 0.439 106 G N 2.955 111.909 108.800 0.256 0.000 3.013 106 G HA2 0.539 4.499 3.960 -0.000 0.000 0.278 106 G HA3 0.539 4.499 3.960 -0.000 0.000 0.278 106 G C 0.978 176.105 174.900 0.379 0.000 1.353 106 G CA -0.363 44.955 45.100 0.363 0.000 1.043 106 G HN 0.744 nan 8.290 nan 0.000 0.523 107 I N -1.462 119.367 120.570 0.432 0.000 2.185 107 I HA -0.231 3.939 4.170 -0.000 0.000 0.246 107 I C 1.776 178.038 176.117 0.241 0.000 1.088 107 I CA 1.846 63.371 61.300 0.374 0.000 1.347 107 I CB -0.322 37.891 38.000 0.355 0.000 1.041 107 I HN 0.224 nan 8.210 nan 0.000 0.415 108 N N 1.295 120.191 118.700 0.327 0.000 2.166 108 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 108 N C 1.808 177.476 175.510 0.263 0.000 1.019 108 N CA 1.776 55.034 53.050 0.347 0.000 0.856 108 N CB -0.276 38.457 38.487 0.410 0.000 0.993 108 N HN 0.566 nan 8.380 nan 0.000 0.426 109 E N 0.061 120.406 120.200 0.241 0.000 2.028 109 E HA -0.026 4.324 4.350 -0.000 0.000 0.190 109 E C 1.608 178.367 176.600 0.265 0.000 0.984 109 E CA 0.483 57.040 56.400 0.261 0.000 0.800 109 E CB -0.389 29.404 29.700 0.155 0.000 0.758 109 E HN 0.246 nan 8.360 nan 0.000 0.448 110 F N 0.939 120.855 119.950 -0.056 0.000 2.202 110 F HA -0.188 4.339 4.527 -0.000 0.000 0.301 110 F C 2.029 177.731 175.800 -0.164 0.000 1.082 110 F CA 1.334 59.164 58.000 -0.283 0.000 1.313 110 F CB -0.276 38.216 39.000 -0.847 0.000 1.024 110 F HN 0.033 nan 8.300 nan 0.000 0.495 111 A N 0.453 123.241 122.820 -0.053 0.000 1.930 111 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 111 A C 2.202 179.755 177.584 -0.052 0.000 1.175 111 A CA 1.698 53.662 52.037 -0.121 0.000 0.627 111 A CB -0.756 18.077 19.000 -0.279 0.000 0.815 111 A HN 0.522 nan 8.150 nan 0.000 0.443 112 K N -2.198 118.248 120.400 0.076 0.000 2.418 112 K HA -0.114 4.205 4.320 -0.000 0.000 0.195 112 K C 1.666 178.319 176.600 0.089 0.000 1.035 112 K CA 0.863 57.231 56.287 0.134 0.000 1.003 112 K CB -0.246 32.400 32.500 0.244 0.000 0.793 112 K HN 0.552 nan 8.250 nan 0.000 0.494 113 W N 1.189 122.277 121.300 -0.354 0.000 2.443 113 W HA -0.021 4.639 4.660 -0.000 0.000 0.296 113 W C 1.627 177.769 176.519 -0.628 0.000 1.202 113 W CA 0.692 57.542 57.345 -0.825 0.000 1.312 113 W CB -0.311 28.281 29.460 -1.448 0.000 1.120 113 W HN 0.099 nan 8.180 nan 0.000 0.536 114 C N 1.180 120.115 119.300 -0.609 0.000 2.440 114 C HA -0.131 4.329 4.460 -0.000 0.000 0.278 114 C C 2.690 177.422 174.990 -0.430 0.000 1.295 114 C CA 0.940 59.587 59.018 -0.618 0.000 1.738 114 C CB -1.007 26.468 27.740 -0.442 0.000 1.987 114 C HN 0.233 nan 8.230 nan 0.000 0.492 115 K N 1.235 121.470 120.400 -0.275 0.000 2.074 115 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 115 K C 1.932 178.394 176.600 -0.229 0.000 1.048 115 K CA 1.513 57.694 56.287 -0.176 0.000 0.926 115 K CB -0.311 32.145 32.500 -0.073 0.000 0.713 115 K HN 0.574 nan 8.250 nan 0.000 0.444 116 K N 0.626 120.838 120.400 -0.313 0.000 2.155 116 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 116 K C 1.748 178.099 176.600 -0.414 0.000 1.052 116 K CA 1.050 57.153 56.287 -0.306 0.000 0.948 116 K CB 0.118 32.461 32.500 -0.261 0.000 0.728 116 K HN 0.079 nan 8.250 nan 0.000 0.448 117 V N -1.410 118.121 119.914 -0.638 0.000 3.577 117 V HA 0.140 4.260 4.120 -0.000 0.000 0.294 117 V C -0.275 175.589 176.094 -0.383 0.000 1.317 117 V CA -0.383 61.559 62.300 -0.597 0.000 1.169 117 V CB -0.812 30.436 31.823 -0.958 0.000 1.011 117 V HN 0.287 nan 8.190 nan 0.000 0.426 118 N N 0.929 119.449 118.700 -0.301 0.000 2.738 118 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 118 N C 0.066 175.467 175.510 -0.181 0.000 1.047 118 N CA 1.218 54.150 53.050 -0.197 0.000 0.707 118 N CB -1.171 37.230 38.487 -0.143 0.000 0.937 118 N HN 1.076 nan 8.380 nan 0.000 0.545 119 A N -0.325 122.360 122.820 -0.226 0.000 2.413 119 A HA 0.649 4.969 4.320 -0.000 0.000 0.307 119 A C -0.130 177.371 177.584 -0.138 0.000 1.087 119 A CA -0.650 51.282 52.037 -0.175 0.000 0.750 119 A CB 2.242 21.110 19.000 -0.220 0.000 1.296 119 A HN 0.178 nan 8.150 nan 0.000 0.423 120 E N 1.365 121.517 120.200 -0.079 0.000 2.214 120 E HA 0.508 4.858 4.350 -0.000 0.000 0.274 120 E C -0.861 175.718 176.600 -0.034 0.000 0.977 120 E CA -0.500 55.869 56.400 -0.052 0.000 0.827 120 E CB 0.954 30.638 29.700 -0.027 0.000 1.130 120 E HN 0.584 nan 8.360 nan 0.000 0.394 121 I N 3.504 124.055 120.570 -0.032 0.000 2.638 121 I HA 0.073 4.243 4.170 -0.000 0.000 0.286 121 I C 0.535 176.607 176.117 -0.075 0.000 1.088 121 I CA 0.150 61.452 61.300 0.002 0.000 1.397 121 I CB 0.721 38.721 38.000 0.000 0.000 1.414 121 I HN 0.477 nan 8.210 nan 0.000 0.566 122 M N 7.550 127.123 119.600 -0.046 0.000 2.027 122 M HA 0.362 4.842 4.480 -0.000 0.000 0.329 122 M C -0.939 175.272 176.300 -0.147 0.000 0.971 122 M CA -0.752 54.471 55.300 -0.129 0.000 0.933 122 M CB 0.968 33.527 32.600 -0.067 0.000 1.392 122 M HN 0.530 nan 8.290 nan 0.000 0.394 123 M N 4.774 124.134 119.600 -0.401 0.000 2.146 123 M HA 0.589 5.068 4.480 -0.000 0.000 0.357 123 M C -0.685 175.552 176.300 -0.106 0.000 1.261 123 M CA 0.145 55.232 55.300 -0.356 0.000 1.106 123 M CB 1.047 33.117 32.600 -0.882 0.000 1.612 123 M HN 0.696 nan 8.290 nan 0.000 0.470 124 A N 5.128 127.963 122.820 0.025 0.000 2.331 124 A HA 0.652 4.972 4.320 -0.000 0.000 0.283 124 A C -0.577 177.125 177.584 0.195 0.000 1.142 124 A CA -0.647 51.465 52.037 0.126 0.000 0.812 124 A CB 0.278 19.331 19.000 0.089 0.000 1.074 124 A HN 1.034 nan 8.150 nan 0.000 0.497 125 V N 0.915 120.974 119.914 0.242 0.000 2.713 125 V HA 0.493 4.613 4.120 -0.000 0.000 0.307 125 V C 0.226 176.399 176.094 0.133 0.000 1.052 125 V CA -1.208 61.212 62.300 0.200 0.000 0.967 125 V CB 1.548 33.472 31.823 0.168 0.000 1.019 125 V HN 0.833 nan 8.190 nan 0.000 0.459 126 N N 3.058 121.812 118.700 0.090 0.000 2.406 126 N HA 0.233 4.973 4.740 -0.000 0.000 0.265 126 N C -0.048 175.463 175.510 0.001 0.000 1.203 126 N CA 0.014 53.074 53.050 0.015 0.000 0.945 126 N CB 0.368 38.795 38.487 -0.100 0.000 1.165 126 N HN 0.859 nan 8.380 nan 0.000 0.485 127 L N 2.518 123.764 121.223 0.038 0.000 2.857 127 L HA 0.316 4.656 4.340 -0.000 0.000 0.249 127 L C 1.754 178.646 176.870 0.036 0.000 1.172 127 L CA -0.265 54.608 54.840 0.054 0.000 0.980 127 L CB 0.437 42.581 42.059 0.142 0.000 1.299 127 L HN 0.574 nan 8.230 nan 0.000 0.535 128 G N 0.620 109.418 108.800 -0.004 0.000 2.499 128 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.213 128 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.213 128 G C 1.455 176.342 174.900 -0.022 0.000 1.230 128 G CA 1.383 46.474 45.100 -0.014 0.000 0.813 128 G HN 0.345 nan 8.290 nan 0.000 0.542 129 T N -1.954 112.567 114.554 -0.055 0.000 2.990 129 T HA 0.393 4.743 4.350 -0.000 0.000 0.250 129 T C 1.138 175.805 174.700 -0.055 0.000 1.041 129 T CA -0.313 61.768 62.100 -0.032 0.000 1.010 129 T CB 0.413 69.288 68.868 0.011 0.000 1.003 129 T HN 0.146 nan 8.240 nan 0.000 0.499 130 R N 0.064 120.488 120.500 -0.126 0.000 2.875 130 R HA 0.768 5.108 4.340 -0.000 0.000 0.251 130 R C 0.301 176.570 176.300 -0.051 0.000 1.123 130 R CA -0.799 55.234 56.100 -0.112 0.000 1.064 130 R CB 1.485 31.651 30.300 -0.224 0.000 1.205 130 R HN 0.282 nan 8.270 nan 0.000 0.503 131 G N -0.365 108.415 108.800 -0.033 0.000 3.247 131 G HA2 0.308 4.268 3.960 -0.000 0.000 0.199 131 G HA3 0.308 4.268 3.960 -0.000 0.000 0.199 131 G C 0.684 175.564 174.900 -0.034 0.000 1.172 131 G CA -0.639 44.444 45.100 -0.027 0.000 0.844 131 G HN 0.441 nan 8.290 nan 0.000 0.619 132 I N 1.033 121.575 120.570 -0.046 0.000 2.142 132 I HA -0.163 4.007 4.170 -0.000 0.000 0.240 132 I C 3.161 179.239 176.117 -0.064 0.000 1.078 132 I CA 2.107 63.368 61.300 -0.065 0.000 1.343 132 I CB -0.214 37.740 38.000 -0.076 0.000 1.046 132 I HN 0.483 nan 8.210 nan 0.000 0.405 133 S N 0.713 116.388 115.700 -0.041 0.000 2.382 133 S HA -0.213 4.257 4.470 -0.000 0.000 0.228 133 S C 1.414 175.993 174.600 -0.034 0.000 1.027 133 S CA 1.717 59.897 58.200 -0.033 0.000 0.991 133 S CB -0.797 62.402 63.200 -0.003 0.000 0.823 133 S HN 0.462 nan 8.310 nan 0.000 0.469 134 D N 2.520 122.918 120.400 -0.003 0.000 2.219 134 D HA 0.191 4.831 4.640 -0.000 0.000 0.205 134 D C 2.134 178.429 176.300 -0.009 0.000 0.970 134 D CA 1.048 55.082 54.000 0.057 0.000 0.851 134 D CB -0.345 40.510 40.800 0.092 0.000 0.943 134 D HN 0.592 nan 8.370 nan 0.000 0.488 135 A N 0.188 122.964 122.820 -0.073 0.000 1.897 135 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 135 A C 2.201 179.635 177.584 -0.250 0.000 1.181 135 A CA 0.782 52.728 52.037 -0.152 0.000 0.620 135 A CB -0.902 18.023 19.000 -0.124 0.000 0.821 135 A HN 0.381 nan 8.150 nan 0.000 0.443 136 C N -0.037 119.145 119.300 -0.197 0.000 2.413 136 C HA -0.108 4.352 4.460 -0.000 0.000 0.276 136 C C 2.665 177.511 174.990 -0.241 0.000 1.248 136 C CA 1.164 60.058 59.018 -0.206 0.000 1.742 136 C CB -1.488 26.171 27.740 -0.136 0.000 2.017 136 C HN 0.645 nan 8.230 nan 0.000 0.481 137 N N 1.091 119.627 118.700 -0.274 0.000 2.058 137 N HA -0.109 4.631 4.740 -0.000 0.000 0.191 137 N C 1.487 176.698 175.510 -0.498 0.000 1.037 137 N CA 1.039 53.791 53.050 -0.497 0.000 0.848 137 N CB -0.786 37.390 38.487 -0.518 0.000 1.021 137 N HN 0.362 nan 8.380 nan 0.000 0.422 138 L N 0.695 121.519 121.223 -0.665 0.000 2.046 138 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 138 L C 2.002 178.688 176.870 -0.307 0.000 1.077 138 L CA 1.143 55.422 54.840 -0.935 0.000 0.747 138 L CB -0.849 40.611 42.059 -0.999 0.000 0.896 138 L HN 0.124 nan 8.230 nan 0.000 0.432 139 L N -0.142 120.848 121.223 -0.389 0.000 2.012 139 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 139 L C 2.495 179.326 176.870 -0.066 0.000 1.073 139 L CA 2.211 56.821 54.840 -0.384 0.000 0.748 139 L CB -0.936 40.748 42.059 -0.625 0.000 0.891 139 L HN 0.549 nan 8.230 nan 0.000 0.431 140 E N -1.650 118.510 120.200 -0.067 0.000 2.058 140 E HA -0.332 4.018 4.350 -0.000 0.000 0.194 140 E C 2.288 179.003 176.600 0.193 0.000 0.997 140 E CA 1.702 58.142 56.400 0.066 0.000 0.801 140 E CB -0.487 29.247 29.700 0.058 0.000 0.746 140 E HN 0.620 nan 8.360 nan 0.000 0.450 141 Y N 0.542 120.880 120.300 0.064 0.000 2.114 141 Y HA -0.313 4.237 4.550 -0.000 0.000 0.282 141 Y C 2.278 178.288 175.900 0.183 0.000 1.165 141 Y CA 2.069 60.264 58.100 0.157 0.000 1.148 141 Y CB -0.336 38.141 38.460 0.028 0.000 0.972 141 Y HN 0.220 nan 8.280 nan 0.000 0.504 142 C N -0.345 119.189 119.300 0.390 0.000 2.507 142 C HA 0.040 4.500 4.460 -0.000 0.000 0.280 142 C C 2.123 177.285 174.990 0.287 0.000 1.345 142 C CA 0.915 60.200 59.018 0.446 0.000 1.736 142 C CB -0.890 27.205 27.740 0.592 0.000 2.060 142 C HN 0.577 nan 8.230 nan 0.000 0.498 143 N N -0.882 117.971 118.700 0.256 0.000 2.463 143 N HA 0.057 4.797 4.740 -0.000 0.000 0.183 143 N C 0.437 176.035 175.510 0.146 0.000 1.064 143 N CA 0.361 53.536 53.050 0.208 0.000 0.879 143 N CB -0.478 38.149 38.487 0.233 0.000 1.148 143 N HN 0.523 nan 8.380 nan 0.000 0.451 144 H N 3.017 122.118 119.070 0.052 0.000 2.929 144 H HA 0.085 4.641 4.556 -0.000 0.000 0.317 144 H C -1.333 173.999 175.328 0.006 0.000 1.031 144 H CA -1.227 54.838 56.048 0.029 0.000 1.466 144 H CB 1.108 30.892 29.762 0.036 0.000 1.482 144 H HN 0.059 nan 8.280 nan 0.000 0.561 145 P HA -0.023 nan 4.420 nan 0.000 0.216 145 P C 0.143 177.345 177.300 -0.164 0.000 1.150 145 P CA 1.723 64.679 63.100 -0.240 0.000 0.843 145 P CB 0.462 32.005 31.700 -0.262 0.000 0.787 146 G N -3.759 104.944 108.800 -0.161 0.000 2.341 146 G HA2 0.369 4.329 3.960 -0.000 0.000 0.293 146 G HA3 0.369 4.329 3.960 -0.000 0.000 0.293 146 G C 0.013 174.956 174.900 0.072 0.000 1.298 146 G CA 0.383 45.477 45.100 -0.011 0.000 0.868 146 G HN 0.312 nan 8.290 nan 0.000 0.540 147 G N -1.570 107.267 108.800 0.062 0.000 2.160 147 G HA2 0.270 4.230 3.960 -0.000 0.000 0.251 147 G HA3 0.270 4.230 3.960 -0.000 0.000 0.251 147 G C 0.590 175.550 174.900 0.099 0.000 1.008 147 G CA 1.670 46.812 45.100 0.070 0.000 0.724 147 G HN 2.516 nan 8.290 nan 0.000 0.514 148 S N -2.340 113.426 115.700 0.110 0.000 2.671 148 S HA 0.715 5.185 4.470 -0.000 0.000 0.277 148 S C 0.969 175.589 174.600 0.034 0.000 1.165 148 S CA 0.260 58.500 58.200 0.066 0.000 0.822 148 S CB 1.742 64.964 63.200 0.036 0.000 1.150 148 S HN 0.318 nan 8.310 nan 0.000 0.479 149 K N -0.183 120.211 120.400 -0.010 0.000 2.015 149 K HA -0.186 4.134 4.320 -0.000 0.000 0.216 149 K C 1.419 177.917 176.600 -0.171 0.000 1.052 149 K CA 2.262 58.462 56.287 -0.144 0.000 0.937 149 K CB -0.516 31.820 32.500 -0.272 0.000 0.719 149 K HN 0.723 nan 8.250 nan 0.000 0.446 150 Y N 0.534 120.914 120.300 0.134 0.000 2.314 150 Y HA -0.100 4.450 4.550 -0.000 0.000 0.294 150 Y C 2.800 178.764 175.900 0.106 0.000 1.119 150 Y CA 1.102 59.347 58.100 0.241 0.000 1.179 150 Y CB -0.285 38.386 38.460 0.352 0.000 1.025 150 Y HN 0.252 nan 8.280 nan 0.000 0.541 151 S N -0.043 115.771 115.700 0.189 0.000 2.359 151 S HA -0.232 4.238 4.470 -0.000 0.000 0.224 151 S C 1.546 176.116 174.600 -0.050 0.000 1.035 151 S CA 1.736 59.970 58.200 0.056 0.000 1.018 151 S CB -0.641 62.670 63.200 0.185 0.000 0.876 151 S HN 0.358 nan 8.310 nan 0.000 0.448 152 D N 1.176 121.567 120.400 -0.015 0.000 2.218 152 D HA 0.030 4.670 4.640 -0.000 0.000 0.204 152 D C 1.885 178.117 176.300 -0.113 0.000 0.976 152 D CA 0.867 54.834 54.000 -0.055 0.000 0.853 152 D CB -0.328 40.452 40.800 -0.033 0.000 0.939 152 D HN 0.454 nan 8.370 nan 0.000 0.481 153 M N -0.169 119.363 119.600 -0.114 0.000 2.086 153 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 153 M C 2.334 178.360 176.300 -0.457 0.000 1.067 153 M CA 1.122 56.294 55.300 -0.214 0.000 1.116 153 M CB -0.090 32.580 32.600 0.116 0.000 1.348 153 M HN -0.086 nan 8.290 nan 0.000 0.407 154 R N 0.981 121.193 120.500 -0.480 0.000 2.081 154 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 154 R C 1.925 178.118 176.300 -0.179 0.000 1.131 154 R CA 1.559 57.364 56.100 -0.493 0.000 0.960 154 R CB -0.413 29.395 30.300 -0.819 0.000 0.856 154 R HN 0.343 nan 8.270 nan 0.000 0.436 155 I N 1.170 121.639 120.570 -0.168 0.000 2.118 155 I HA -0.355 3.815 4.170 -0.000 0.000 0.241 155 I C 2.615 178.710 176.117 -0.036 0.000 1.070 155 I CA 1.840 63.091 61.300 -0.081 0.000 1.327 155 I CB -0.384 37.574 38.000 -0.071 0.000 1.034 155 I HN 0.223 nan 8.210 nan 0.000 0.405 156 K N 0.757 121.113 120.400 -0.074 0.000 2.103 156 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 156 K C 1.883 178.546 176.600 0.104 0.000 1.048 156 K CA 1.771 58.046 56.287 -0.021 0.000 0.930 156 K CB -0.314 32.143 32.500 -0.071 0.000 0.716 156 K HN 0.492 nan 8.250 nan 0.000 0.444 157 H N -1.561 117.581 119.070 0.119 0.000 2.563 157 H HA 0.085 4.641 4.556 -0.000 0.000 0.272 157 H C 0.735 176.145 175.328 0.136 0.000 1.005 157 H CA 0.037 56.184 56.048 0.165 0.000 1.171 157 H CB 0.331 30.263 29.762 0.284 0.000 1.351 157 H HN 0.597 nan 8.280 nan 0.000 0.602 158 G N 0.484 109.397 108.800 0.187 0.000 2.134 158 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.209 158 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.209 158 G C -0.172 174.792 174.900 0.106 0.000 0.993 158 G CA 0.079 45.257 45.100 0.129 0.000 0.669 158 G HN 0.215 nan 8.290 nan 0.000 0.519 159 V N 1.701 121.663 119.914 0.081 0.000 2.305 159 V HA 0.382 4.502 4.120 -0.000 0.000 0.275 159 V C 1.344 177.403 176.094 -0.058 0.000 1.020 159 V CA -0.219 62.092 62.300 0.018 0.000 0.811 159 V CB 1.347 33.179 31.823 0.016 0.000 1.031 159 V HN 0.248 nan 8.190 nan 0.000 0.439 160 K N 1.840 122.218 120.400 -0.038 0.000 2.031 160 K HA 0.014 4.334 4.320 -0.000 0.000 0.205 160 K C 0.765 177.320 176.600 -0.074 0.000 1.049 160 K CA 0.961 57.218 56.287 -0.049 0.000 0.939 160 K CB 0.405 32.892 32.500 -0.023 0.000 0.717 160 K HN 0.523 nan 8.250 nan 0.000 0.438 161 E N 1.792 121.949 120.200 -0.072 0.000 2.354 161 E HA 0.168 4.518 4.350 -0.000 0.000 0.269 161 E C -2.320 174.195 176.600 -0.142 0.000 1.036 161 E CA -2.565 53.788 56.400 -0.078 0.000 0.876 161 E CB 0.752 30.427 29.700 -0.041 0.000 1.009 161 E HN 0.160 nan 8.360 nan 0.000 0.416 162 P HA 0.079 nan 4.420 nan 0.000 0.271 162 P C 0.634 177.889 177.300 -0.075 0.000 1.218 162 P CA -0.098 62.932 63.100 -0.116 0.000 0.780 162 P CB 0.523 32.208 31.700 -0.025 0.000 0.901 163 H N 0.841 119.970 119.070 0.098 0.000 2.457 163 H HA -0.047 4.509 4.556 -0.000 0.000 0.294 163 H C 0.225 175.609 175.328 0.093 0.000 1.064 163 H CA 0.778 56.887 56.048 0.102 0.000 1.330 163 H CB -0.444 29.400 29.762 0.136 0.000 1.395 163 H HN 0.488 nan 8.280 nan 0.000 0.541 164 N N 0.735 119.568 118.700 0.222 0.000 2.642 164 N HA -0.194 4.546 4.740 -0.000 0.000 0.269 164 N C -0.695 174.928 175.510 0.188 0.000 1.073 164 N CA 0.411 53.576 53.050 0.192 0.000 0.748 164 N CB -1.284 37.277 38.487 0.124 0.000 0.894 164 N HN 0.348 nan 8.380 nan 0.000 0.548 165 I N 1.667 122.381 120.570 0.240 0.000 2.337 165 I HA 0.016 4.186 4.170 -0.000 0.000 0.291 165 I C 1.618 177.868 176.117 0.222 0.000 1.046 165 I CA -0.148 61.202 61.300 0.082 0.000 1.324 165 I CB 0.888 38.734 38.000 -0.257 0.000 1.409 165 I HN 0.106 nan 8.210 nan 0.000 0.494 166 K N 4.038 124.511 120.400 0.121 0.000 2.137 166 K HA 0.130 4.450 4.320 -0.000 0.000 0.202 166 K C 0.012 176.760 176.600 0.246 0.000 1.052 166 K CA 0.802 57.204 56.287 0.192 0.000 0.961 166 K CB 0.296 32.869 32.500 0.121 0.000 0.741 166 K HN 0.356 nan 8.250 nan 0.000 0.452 167 V N 1.068 121.040 119.914 0.096 0.000 2.495 167 V HA 0.286 4.406 4.120 -0.000 0.000 0.298 167 V C -1.381 174.710 176.094 -0.004 0.000 1.031 167 V CA -0.810 61.569 62.300 0.132 0.000 0.871 167 V CB 1.098 32.938 31.823 0.029 0.000 0.988 167 V HN 0.178 nan 8.190 nan 0.000 0.432 168 W N 2.624 123.977 121.300 0.089 0.000 2.819 168 W HA 0.603 5.263 4.660 -0.000 0.000 0.337 168 W C -0.547 176.024 176.519 0.086 0.000 1.077 168 W CA -0.493 56.900 57.345 0.079 0.000 1.226 168 W CB 1.716 31.218 29.460 0.071 0.000 1.419 168 W HN 0.435 nan 8.180 nan 0.000 0.502 169 C N 3.730 123.194 119.300 0.274 0.000 2.285 169 C HA 0.398 4.858 4.460 -0.000 0.000 0.335 169 C C 0.683 175.823 174.990 0.250 0.000 1.267 169 C CA -0.779 58.369 59.018 0.216 0.000 1.762 169 C CB -0.771 27.044 27.740 0.125 0.000 2.365 169 C HN 0.442 nan 8.230 nan 0.000 0.527 170 L N 5.028 126.405 121.223 0.257 0.000 2.384 170 L HA 0.423 4.763 4.340 -0.000 0.000 0.258 170 L C 1.161 178.217 176.870 0.311 0.000 1.266 170 L CA 0.655 55.648 54.840 0.256 0.000 1.162 170 L CB -1.291 40.903 42.059 0.225 0.000 1.375 170 L HN 1.135 nan 8.230 nan 0.000 0.420 171 G N 2.084 111.017 108.800 0.221 0.000 2.760 171 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.246 171 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.246 171 G C -0.898 174.073 174.900 0.117 0.000 1.359 171 G CA -0.478 44.720 45.100 0.164 0.000 0.861 171 G HN 0.638 nan 8.290 nan 0.000 0.541 172 N N -0.427 118.312 118.700 0.065 0.000 2.335 172 N HA 0.703 5.443 4.740 -0.000 0.000 0.304 172 N C 0.498 175.983 175.510 -0.042 0.000 1.135 172 N CA 0.508 53.599 53.050 0.069 0.000 0.817 172 N CB 1.555 40.124 38.487 0.136 0.000 1.294 172 N HN 1.789 nan 8.380 nan 0.000 0.497 173 A N 2.588 125.363 122.820 -0.075 0.000 2.567 173 A HA -0.062 4.258 4.320 -0.000 0.000 0.263 173 A C 0.569 177.980 177.584 -0.289 0.000 1.030 173 A CA 0.826 52.707 52.037 -0.261 0.000 0.833 173 A CB -0.617 18.182 19.000 -0.335 0.000 0.924 173 A HN 0.861 nan 8.150 nan 0.000 0.518 174 M N 2.074 121.451 119.600 -0.371 0.000 2.560 174 M HA 0.059 4.539 4.480 -0.000 0.000 0.297 174 M C 0.740 176.870 176.300 -0.283 0.000 1.201 174 M CA 0.104 55.240 55.300 -0.273 0.000 0.973 174 M CB 0.349 32.855 32.600 -0.156 0.000 1.401 174 M HN 0.889 nan 8.290 nan 0.000 0.497 175 D N -0.884 119.149 120.400 -0.612 0.000 2.339 175 D HA 0.057 4.697 4.640 -0.000 0.000 0.217 175 D C 0.622 176.692 176.300 -0.384 0.000 1.050 175 D CA 0.149 53.794 54.000 -0.591 0.000 0.856 175 D CB 0.147 40.210 40.800 -1.229 0.000 0.922 175 D HN 0.219 nan 8.370 nan 0.000 0.518 176 G N 1.038 109.416 108.800 -0.704 0.000 2.371 176 G HA2 0.426 4.386 3.960 -0.000 0.000 0.326 176 G HA3 0.426 4.386 3.960 -0.000 0.000 0.326 176 G C -1.982 172.280 174.900 -1.064 0.000 1.127 176 G CA -1.450 42.868 45.100 -1.304 0.000 0.885 176 G HN -0.194 nan 8.290 nan 0.000 0.477 177 P HA -0.072 nan 4.420 nan 0.000 0.225 177 P C 1.090 178.254 177.300 -0.227 0.000 1.148 177 P CA 0.928 63.783 63.100 -0.407 0.000 0.779 177 P CB 0.092 31.709 31.700 -0.139 0.000 0.780 178 W N -0.875 120.348 121.300 -0.129 0.000 3.077 178 W HA 0.295 4.955 4.660 -0.000 0.000 0.266 178 W C 0.460 176.915 176.519 -0.108 0.000 1.300 178 W CA -0.272 57.006 57.345 -0.113 0.000 1.586 178 W CB -1.104 28.288 29.460 -0.112 0.000 1.103 178 W HN -0.172 nan 8.180 nan 0.000 0.652 179 Q N 2.223 121.690 119.800 -0.556 0.000 2.294 179 Q HA 0.266 4.606 4.340 -0.000 0.000 0.257 179 Q C -0.117 175.804 176.000 -0.131 0.000 0.955 179 Q CA -0.489 55.126 55.803 -0.313 0.000 0.936 179 Q CB 1.499 29.983 28.738 -0.423 0.000 1.188 179 Q HN 0.114 nan 8.270 nan 0.000 0.420 180 V N 5.481 125.360 119.914 -0.058 0.000 2.557 180 V HA 0.349 4.469 4.120 -0.000 0.000 0.301 180 V C 0.804 176.889 176.094 -0.016 0.000 1.026 180 V CA 1.626 63.913 62.300 -0.020 0.000 1.137 180 V CB -0.324 31.498 31.823 -0.002 0.000 0.917 180 V HN 1.068 nan 8.190 nan 0.000 0.484 181 G N 4.219 113.022 108.800 0.006 0.000 2.248 181 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.263 181 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.263 181 G C 0.187 175.091 174.900 0.006 0.000 1.082 181 G CA 0.394 45.498 45.100 0.007 0.000 0.863 181 G HN 1.663 nan 8.290 nan 0.000 0.495 182 H N 0.917 119.938 119.070 -0.082 0.000 2.964 182 H HA 0.338 4.894 4.556 -0.000 0.000 0.328 182 H C 0.045 175.366 175.328 -0.013 0.000 1.030 182 H CA 0.480 56.466 56.048 -0.102 0.000 1.445 182 H CB 0.555 30.229 29.762 -0.146 0.000 1.449 182 H HN 0.233 nan 8.280 nan 0.000 0.581 183 K N 3.476 123.607 120.400 -0.448 0.000 2.238 183 K HA 0.219 4.539 4.320 -0.000 0.000 0.239 183 K C 0.181 176.597 176.600 -0.307 0.000 0.987 183 K CA -0.813 55.305 56.287 -0.282 0.000 0.857 183 K CB 1.776 34.296 32.500 0.034 0.000 1.154 183 K HN 0.750 nan 8.250 nan 0.000 0.439 184 T N -2.338 112.144 114.554 -0.121 0.000 2.902 184 T HA 0.216 4.566 4.350 -0.000 0.000 0.280 184 T C 1.715 176.377 174.700 -0.064 0.000 0.992 184 T CA -0.769 61.349 62.100 0.030 0.000 1.015 184 T CB 0.556 69.430 68.868 0.009 0.000 1.044 184 T HN 0.679 nan 8.240 nan 0.000 0.520 185 M N 0.129 119.636 119.600 -0.155 0.000 2.202 185 M HA -0.082 4.398 4.480 -0.000 0.000 0.262 185 M C 1.076 177.160 176.300 -0.360 0.000 1.063 185 M CA 1.735 56.625 55.300 -0.683 0.000 1.097 185 M CB -0.739 31.634 32.600 -0.378 0.000 1.382 185 M HN 0.528 nan 8.290 nan 0.000 0.413 186 D N 0.959 121.273 120.400 -0.143 0.000 2.137 186 D HA -0.076 4.564 4.640 -0.000 0.000 0.202 186 D C 1.894 178.035 176.300 -0.265 0.000 0.970 186 D CA 1.236 55.180 54.000 -0.093 0.000 0.837 186 D CB -0.114 40.700 40.800 0.024 0.000 0.981 186 D HN 0.591 nan 8.370 nan 0.000 0.475 187 E N 0.168 120.262 120.200 -0.175 0.000 2.038 187 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 187 E C 2.029 178.525 176.600 -0.173 0.000 1.000 187 E CA 0.950 57.254 56.400 -0.160 0.000 0.803 187 E CB -0.162 29.485 29.700 -0.088 0.000 0.750 187 E HN 0.277 nan 8.360 nan 0.000 0.448 188 Y N 0.967 121.112 120.300 -0.259 0.000 2.163 188 Y HA -0.121 4.429 4.550 -0.000 0.000 0.288 188 Y C 2.245 177.985 175.900 -0.265 0.000 1.136 188 Y CA 1.751 59.722 58.100 -0.215 0.000 1.147 188 Y CB -0.843 37.528 38.460 -0.148 0.000 0.987 188 Y HN 0.009 nan 8.280 nan 0.000 0.509 189 G N 0.875 109.359 108.800 -0.526 0.000 2.513 189 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.219 189 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.219 189 G C 1.854 176.357 174.900 -0.661 0.000 1.160 189 G CA 1.118 45.913 45.100 -0.509 0.000 0.767 189 G HN 0.274 nan 8.290 nan 0.000 0.571 190 R N -0.427 119.585 120.500 -0.812 0.000 2.073 190 R HA 0.088 4.428 4.340 -0.000 0.000 0.229 190 R C 2.527 178.587 176.300 -0.399 0.000 1.120 190 R CA 0.674 56.377 56.100 -0.662 0.000 0.967 190 R CB -0.841 29.100 30.300 -0.598 0.000 0.862 190 R HN 0.443 nan 8.270 nan 0.000 0.436 191 I N 1.094 121.449 120.570 -0.359 0.000 2.252 191 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 191 I C 2.211 178.160 176.117 -0.281 0.000 1.102 191 I CA 1.264 62.415 61.300 -0.249 0.000 1.385 191 I CB -0.372 37.547 38.000 -0.135 0.000 1.064 191 I HN 0.107 nan 8.210 nan 0.000 0.414 192 A N -0.400 122.130 122.820 -0.485 0.000 1.902 192 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 192 A C 2.357 179.801 177.584 -0.235 0.000 1.181 192 A CA 2.010 53.790 52.037 -0.430 0.000 0.623 192 A CB -0.865 17.658 19.000 -0.795 0.000 0.818 192 A HN 0.569 nan 8.150 nan 0.000 0.443 193 E N -0.525 119.538 120.200 -0.229 0.000 2.038 193 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 193 E C 1.857 178.342 176.600 -0.192 0.000 1.000 193 E CA 1.534 57.865 56.400 -0.115 0.000 0.803 193 E CB -0.095 29.564 29.700 -0.067 0.000 0.750 193 E HN 0.546 nan 8.360 nan 0.000 0.448 194 E N -0.149 119.926 120.200 -0.208 0.000 2.107 194 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 194 E C 2.212 178.697 176.600 -0.192 0.000 0.982 194 E CA 1.225 57.498 56.400 -0.212 0.000 0.809 194 E CB -0.484 29.112 29.700 -0.174 0.000 0.756 194 E HN 0.286 nan 8.360 nan 0.000 0.459 195 T N 1.559 116.019 114.554 -0.158 0.000 2.684 195 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 195 T C 1.966 176.584 174.700 -0.136 0.000 1.036 195 T CA 1.724 63.746 62.100 -0.129 0.000 1.148 195 T CB -0.253 68.563 68.868 -0.088 0.000 0.863 195 T HN 0.277 nan 8.240 nan 0.000 0.436 196 A N 1.654 124.403 122.820 -0.118 0.000 1.877 196 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 196 A C 2.300 179.798 177.584 -0.142 0.000 1.186 196 A CA 1.825 53.815 52.037 -0.078 0.000 0.620 196 A CB -0.664 18.344 19.000 0.015 0.000 0.822 196 A HN 0.418 nan 8.150 nan 0.000 0.443 197 R N -0.386 119.920 120.500 -0.323 0.000 2.096 197 R HA -0.198 4.142 4.340 -0.000 0.000 0.240 197 R C 2.251 178.401 176.300 -0.251 0.000 1.139 197 R CA 1.774 57.572 56.100 -0.503 0.000 0.952 197 R CB -0.403 29.486 30.300 -0.685 0.000 0.854 197 R HN 0.468 nan 8.270 nan 0.000 0.436 198 A N 0.400 123.098 122.820 -0.203 0.000 1.897 198 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 198 A C 2.211 179.711 177.584 -0.140 0.000 1.181 198 A CA 1.173 53.119 52.037 -0.152 0.000 0.620 198 A CB -0.330 18.586 19.000 -0.139 0.000 0.821 198 A HN 0.332 nan 8.150 nan 0.000 0.443 199 M N -0.600 118.906 119.600 -0.158 0.000 2.067 199 M HA -0.154 4.326 4.480 -0.000 0.000 0.260 199 M C 1.987 178.203 176.300 -0.141 0.000 1.069 199 M CA 1.672 56.857 55.300 -0.192 0.000 1.117 199 M CB -0.321 32.131 32.600 -0.246 0.000 1.334 199 M HN 0.253 nan 8.290 nan 0.000 0.407 200 K N -0.130 120.221 120.400 -0.081 0.000 2.442 200 K HA -0.051 4.269 4.320 -0.000 0.000 0.198 200 K C 1.730 178.322 176.600 -0.014 0.000 1.044 200 K CA 0.777 57.052 56.287 -0.021 0.000 0.948 200 K CB -0.031 32.495 32.500 0.044 0.000 0.762 200 K HN 0.430 nan 8.250 nan 0.000 0.472 201 M N -0.154 119.421 119.600 -0.042 0.000 2.288 201 M HA -0.067 4.413 4.480 -0.000 0.000 0.266 201 M C 1.938 178.221 176.300 -0.029 0.000 1.072 201 M CA 1.297 56.579 55.300 -0.030 0.000 1.132 201 M CB -0.087 32.485 32.600 -0.047 0.000 1.386 201 M HN 0.131 nan 8.290 nan 0.000 0.432 202 I N -0.491 120.047 120.570 -0.054 0.000 2.277 202 I HA -0.119 4.051 4.170 -0.000 0.000 0.243 202 I C 0.449 176.568 176.117 0.003 0.000 1.094 202 I CA 0.900 62.172 61.300 -0.046 0.000 1.393 202 I CB 0.107 38.050 38.000 -0.096 0.000 1.078 202 I HN 0.155 nan 8.210 nan 0.000 0.417 203 D N 0.021 120.414 120.400 -0.013 0.000 2.386 203 D HA 0.195 4.835 4.640 -0.000 0.000 0.247 203 D C -2.182 174.134 176.300 0.027 0.000 1.336 203 D CA -1.945 52.071 54.000 0.027 0.000 0.976 203 D CB 1.622 42.445 40.800 0.039 0.000 1.257 203 D HN -0.138 nan 8.370 nan 0.000 0.570 204 P HA -0.010 nan 4.420 nan 0.000 0.237 204 P C 1.092 178.428 177.300 0.061 0.000 1.178 204 P CA 0.477 63.604 63.100 0.046 0.000 0.766 204 P CB 0.228 31.954 31.700 0.044 0.000 0.876 205 S N -0.671 115.073 115.700 0.073 0.000 2.527 205 S HA 0.020 4.490 4.470 -0.000 0.000 0.222 205 S C 0.993 175.664 174.600 0.118 0.000 0.985 205 S CA -0.419 57.833 58.200 0.087 0.000 0.921 205 S CB -1.264 61.987 63.200 0.086 0.000 0.772 205 S HN 0.197 nan 8.310 nan 0.000 0.529 206 I N -0.636 120.015 120.570 0.135 0.000 2.945 206 I HA 0.538 4.708 4.170 -0.000 0.000 0.292 206 I C -0.239 175.998 176.117 0.200 0.000 1.093 206 I CA -0.786 60.638 61.300 0.207 0.000 1.336 206 I CB 0.563 38.705 38.000 0.236 0.000 1.435 206 I HN 0.015 nan 8.210 nan 0.000 0.593 207 E N 3.598 123.966 120.200 0.279 0.000 2.256 207 E HA 0.660 5.010 4.350 -0.000 0.000 0.267 207 E C -1.405 175.412 176.600 0.361 0.000 0.892 207 E CA -0.831 55.748 56.400 0.298 0.000 0.775 207 E CB 2.820 32.764 29.700 0.407 0.000 1.207 207 E HN 0.483 nan 8.360 nan 0.000 0.420 208 L N 1.754 123.172 121.223 0.325 0.000 2.385 208 L HA 0.495 4.835 4.340 -0.000 0.000 0.273 208 L C -0.840 176.244 176.870 0.355 0.000 0.990 208 L CA -1.122 53.902 54.840 0.307 0.000 0.821 208 L CB 1.951 44.128 42.059 0.196 0.000 1.279 208 L HN 0.238 nan 8.230 nan 0.000 0.412 209 V N 2.123 122.233 119.914 0.326 0.000 2.394 209 V HA 0.636 4.756 4.120 -0.000 0.000 0.282 209 V C 0.388 176.644 176.094 0.269 0.000 1.031 209 V CA -0.557 61.927 62.300 0.306 0.000 0.881 209 V CB 1.469 33.413 31.823 0.201 0.000 0.982 209 V HN 0.844 nan 8.190 nan 0.000 0.451 210 A N 3.707 126.688 122.820 0.269 0.000 2.309 210 A HA 0.483 4.803 4.320 -0.000 0.000 0.298 210 A C 0.092 177.904 177.584 0.381 0.000 1.165 210 A CA -0.337 51.898 52.037 0.330 0.000 0.821 210 A CB 0.424 19.573 19.000 0.247 0.000 1.102 210 A HN 0.882 nan 8.150 nan 0.000 0.500 211 C N 2.799 122.393 119.300 0.490 0.000 2.651 211 C HA 0.487 4.947 4.460 -0.000 0.000 0.410 211 C C 1.470 176.724 174.990 0.440 0.000 1.372 211 C CA 0.207 59.398 59.018 0.288 0.000 1.707 211 C CB -0.859 26.860 27.740 -0.034 0.000 2.501 211 C HN 0.965 nan 8.230 nan 0.000 0.598 212 G N 3.071 112.027 108.800 0.260 0.000 2.543 212 G HA2 0.428 4.388 3.960 -0.000 0.000 0.290 212 G HA3 0.428 4.388 3.960 -0.000 0.000 0.290 212 G C -0.123 174.725 174.900 -0.085 0.000 1.310 212 G CA -0.317 44.959 45.100 0.293 0.000 1.025 212 G HN 0.757 nan 8.290 nan 0.000 0.502 213 S N -0.683 114.956 115.700 -0.100 0.000 2.558 213 S HA 0.047 4.517 4.470 -0.000 0.000 0.287 213 S C 2.018 176.427 174.600 -0.318 0.000 1.321 213 S CA 0.210 58.206 58.200 -0.340 0.000 1.048 213 S CB 1.114 64.348 63.200 0.058 0.000 0.844 213 S HN 0.842 nan 8.310 nan 0.000 0.512 214 S N 1.832 117.319 115.700 -0.354 0.000 2.383 214 S HA -0.056 4.413 4.470 -0.000 0.000 0.229 214 S C 0.839 175.401 174.600 -0.064 0.000 1.030 214 S CA 0.789 58.873 58.200 -0.194 0.000 1.002 214 S CB -0.363 62.904 63.200 0.113 0.000 0.829 214 S HN 0.932 nan 8.310 nan 0.000 0.467 215 S N 0.469 116.108 115.700 -0.102 0.000 2.625 215 S HA 0.462 4.932 4.470 -0.000 0.000 0.271 215 S C 0.133 174.452 174.600 -0.469 0.000 1.161 215 S CA -0.553 57.519 58.200 -0.214 0.000 0.820 215 S CB 1.518 64.642 63.200 -0.127 0.000 1.137 215 S HN 0.339 nan 8.310 nan 0.000 0.470 216 K N -0.016 119.836 120.400 -0.912 0.000 2.515 216 K HA 0.022 4.342 4.320 -0.000 0.000 0.196 216 K C 0.173 176.407 176.600 -0.611 0.000 1.038 216 K CA 1.259 56.757 56.287 -1.315 0.000 0.967 216 K CB -0.321 31.164 32.500 -1.691 0.000 0.780 216 K HN 0.523 nan 8.250 nan 0.000 0.483 217 D N 0.562 120.762 120.400 -0.334 0.000 2.348 217 D HA 0.041 4.681 4.640 -0.000 0.000 0.211 217 D C 0.440 176.717 176.300 -0.038 0.000 0.998 217 D CA 0.344 54.260 54.000 -0.139 0.000 0.873 217 D CB 0.187 40.925 40.800 -0.104 0.000 0.925 217 D HN 0.249 nan 8.370 nan 0.000 0.524 218 M N 1.219 120.804 119.600 -0.024 0.000 2.239 218 M HA 0.047 4.527 4.480 -0.000 0.000 0.348 218 M C -1.413 174.949 176.300 0.103 0.000 1.239 218 M CA -1.092 54.230 55.300 0.037 0.000 1.114 218 M CB 0.639 33.245 32.600 0.009 0.000 1.641 218 M HN -0.283 nan 8.290 nan 0.000 0.453 219 P HA -0.120 nan 4.420 nan 0.000 0.218 219 P C 1.035 178.418 177.300 0.139 0.000 1.146 219 P CA 1.362 64.523 63.100 0.102 0.000 0.813 219 P CB -0.148 31.596 31.700 0.075 0.000 0.778 220 T N -4.916 109.732 114.554 0.157 0.000 3.252 220 T HA 0.077 4.427 4.350 -0.000 0.000 0.250 220 T C 0.094 174.955 174.700 0.268 0.000 1.123 220 T CA -0.419 61.806 62.100 0.209 0.000 1.006 220 T CB -1.184 67.841 68.868 0.262 0.000 0.992 220 T HN -0.073 nan 8.240 nan 0.000 0.547 221 F N 3.378 123.389 119.950 0.102 0.000 2.420 221 F HA 0.553 5.080 4.527 -0.000 0.000 0.342 221 F C -2.080 173.788 175.800 0.113 0.000 1.113 221 F CA -2.449 55.623 58.000 0.120 0.000 1.059 221 F CB 2.026 41.069 39.000 0.071 0.000 1.128 221 F HN -0.119 nan 8.300 nan 0.000 0.475 222 P HA 0.079 nan 4.420 nan 0.000 0.278 222 P C 0.498 177.682 177.300 -0.194 0.000 1.502 222 P CA 0.170 62.757 63.100 -0.856 0.000 1.114 222 P CB 0.501 31.504 31.700 -1.162 0.000 1.541 223 Q N -0.614 119.164 119.800 -0.037 0.000 2.170 223 Q HA -0.148 4.192 4.340 -0.000 0.000 0.203 223 Q C 1.628 177.711 176.000 0.139 0.000 0.976 223 Q CA 1.215 57.047 55.803 0.049 0.000 0.858 223 Q CB -0.328 28.446 28.738 0.060 0.000 0.907 223 Q HN 0.291 nan 8.270 nan 0.000 0.433 224 W N 1.476 122.798 121.300 0.037 0.000 2.301 224 W HA -0.289 4.371 4.660 -0.000 0.000 0.325 224 W C 1.209 177.794 176.519 0.111 0.000 1.250 224 W CA 2.284 59.685 57.345 0.094 0.000 1.261 224 W CB -0.163 29.366 29.460 0.116 0.000 1.157 224 W HN 0.244 nan 8.180 nan 0.000 0.473 225 E N 0.393 120.806 120.200 0.355 0.000 2.077 225 E HA -0.141 4.208 4.350 -0.000 0.000 0.193 225 E C 2.420 179.096 176.600 0.126 0.000 0.989 225 E CA 2.071 58.622 56.400 0.252 0.000 0.800 225 E CB -0.984 28.845 29.700 0.215 0.000 0.746 225 E HN 0.257 nan 8.360 nan 0.000 0.452 226 A N 0.273 123.152 122.820 0.098 0.000 1.865 226 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 226 A C 2.407 180.016 177.584 0.042 0.000 1.191 226 A CA 2.263 54.365 52.037 0.109 0.000 0.623 226 A CB -1.150 17.942 19.000 0.153 0.000 0.826 226 A HN 0.288 nan 8.150 nan 0.000 0.444 227 T N -0.364 114.192 114.554 0.003 0.000 2.708 227 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 227 T C 1.897 176.586 174.700 -0.019 0.000 1.037 227 T CA 1.582 63.651 62.100 -0.052 0.000 1.146 227 T CB -0.482 68.359 68.868 -0.047 0.000 0.865 227 T HN 0.147 nan 8.240 nan 0.000 0.435 228 V N 1.571 121.448 119.914 -0.062 0.000 2.295 228 V HA -0.118 4.001 4.120 -0.000 0.000 0.246 228 V C 2.501 178.634 176.094 0.065 0.000 1.049 228 V CA 1.524 63.808 62.300 -0.027 0.000 1.024 228 V CB -0.688 31.095 31.823 -0.067 0.000 0.648 228 V HN 0.435 nan 8.190 nan 0.000 0.447 229 L N -0.117 121.152 121.223 0.077 0.000 2.093 229 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 229 L C 2.409 179.351 176.870 0.121 0.000 1.085 229 L CA 1.660 56.577 54.840 0.129 0.000 0.755 229 L CB -0.725 41.443 42.059 0.181 0.000 0.904 229 L HN 0.366 nan 8.230 nan 0.000 0.435 230 D N -0.464 119.929 120.400 -0.011 0.000 2.190 230 D HA -0.227 4.413 4.640 -0.000 0.000 0.200 230 D C 1.951 178.140 176.300 -0.184 0.000 0.992 230 D CA 1.658 55.562 54.000 -0.161 0.000 0.854 230 D CB 0.076 40.706 40.800 -0.285 0.000 0.936 230 D HN 0.278 nan 8.370 nan 0.000 0.462 231 Y N 0.002 120.284 120.300 -0.029 0.000 2.177 231 Y HA 0.245 4.795 4.550 -0.000 0.000 0.291 231 Y C 2.370 178.292 175.900 0.037 0.000 1.117 231 Y CA 1.150 59.235 58.100 -0.026 0.000 1.114 231 Y CB -0.508 37.900 38.460 -0.087 0.000 1.017 231 Y HN -0.009 nan 8.280 nan 0.000 0.505 232 A N -1.716 121.228 122.820 0.206 0.000 2.275 232 A HA -0.010 4.310 4.320 -0.000 0.000 0.212 232 A C 1.596 179.273 177.584 0.155 0.000 1.201 232 A CA -0.149 51.996 52.037 0.180 0.000 0.843 232 A CB -1.077 17.965 19.000 0.070 0.000 0.873 232 A HN 0.554 nan 8.150 nan 0.000 0.492 233 Y N 1.486 121.784 120.300 -0.003 0.000 2.102 233 Y HA -0.300 4.250 4.550 -0.000 0.000 0.280 233 Y C 1.425 177.237 175.900 -0.147 0.000 1.178 233 Y CA 2.490 60.546 58.100 -0.073 0.000 1.146 233 Y CB 0.057 38.453 38.460 -0.106 0.000 0.968 233 Y HN 0.392 nan 8.280 nan 0.000 0.504 234 D N -1.805 118.560 120.400 -0.059 0.000 2.348 234 D HA -0.134 4.506 4.640 -0.000 0.000 0.216 234 D C 0.903 176.835 176.300 -0.613 0.000 0.970 234 D CA 1.173 54.936 54.000 -0.396 0.000 0.889 234 D CB -0.212 40.193 40.800 -0.658 0.000 0.912 234 D HN 0.510 nan 8.370 nan 0.000 0.524 235 Y N -0.608 119.686 120.300 -0.009 0.000 2.426 235 Y HA 0.150 4.700 4.550 -0.000 0.000 0.249 235 Y C 0.889 176.769 175.900 -0.032 0.000 1.103 235 Y CA -0.507 57.581 58.100 -0.021 0.000 1.256 235 Y CB 0.488 38.937 38.460 -0.019 0.000 1.208 235 Y HN -0.219 nan 8.280 nan 0.000 0.519 236 V N -2.805 117.128 119.914 0.031 0.000 2.994 236 V HA 0.564 4.684 4.120 -0.000 0.000 0.318 236 V C -0.561 175.458 176.094 -0.124 0.000 1.085 236 V CA -0.586 61.716 62.300 0.004 0.000 0.998 236 V CB 2.166 34.008 31.823 0.032 0.000 1.063 236 V HN 0.029 nan 8.190 nan 0.000 0.447 237 D N -0.714 119.614 120.400 -0.121 0.000 2.479 237 D HA 0.282 4.922 4.640 -0.000 0.000 0.221 237 D C -0.940 175.011 176.300 -0.581 0.000 1.104 237 D CA 0.521 54.292 54.000 -0.381 0.000 0.849 237 D CB 0.431 40.952 40.800 -0.465 0.000 1.072 237 D HN 0.636 nan 8.370 nan 0.000 0.502 238 Y N 0.013 120.341 120.300 0.046 0.000 2.504 238 Y HA 0.491 5.041 4.550 -0.000 0.000 0.344 238 Y C -0.858 175.081 175.900 0.065 0.000 1.023 238 Y CA -1.345 56.799 58.100 0.074 0.000 1.020 238 Y CB 1.573 40.098 38.460 0.109 0.000 1.282 238 Y HN -0.252 nan 8.280 nan 0.000 0.454 239 I N 2.027 122.728 120.570 0.219 0.000 2.577 239 I HA 0.632 4.802 4.170 -0.000 0.000 0.305 239 I C -0.118 176.107 176.117 0.180 0.000 0.986 239 I CA -0.163 61.252 61.300 0.193 0.000 1.189 239 I CB 1.465 39.557 38.000 0.153 0.000 1.355 239 I HN 0.659 nan 8.210 nan 0.000 0.476 240 S N 6.636 122.437 115.700 0.167 0.000 2.593 240 S HA 0.876 5.346 4.470 -0.000 0.000 0.297 240 S C -1.051 173.570 174.600 0.035 0.000 1.112 240 S CA -0.636 57.631 58.200 0.110 0.000 1.043 240 S CB 1.341 64.645 63.200 0.174 0.000 1.054 240 S HN 0.397 nan 8.310 nan 0.000 0.516 241 L N 2.179 123.312 121.223 -0.150 0.000 2.388 241 L HA 0.596 4.936 4.340 -0.000 0.000 0.264 241 L C -0.244 176.422 176.870 -0.340 0.000 0.998 241 L CA -0.532 54.075 54.840 -0.389 0.000 0.817 241 L CB 1.712 43.075 42.059 -1.160 0.000 1.338 241 L HN 0.823 nan 8.230 nan 0.000 0.414 242 H N 1.248 120.129 119.070 -0.316 0.000 2.637 242 H HA 0.718 5.274 4.556 -0.000 0.000 0.363 242 H C -1.241 174.061 175.328 -0.044 0.000 1.131 242 H CA -0.872 55.070 56.048 -0.178 0.000 1.183 242 H CB 2.908 32.643 29.762 -0.045 0.000 1.637 242 H HN 0.494 nan 8.280 nan 0.000 0.531 243 Q N 2.367 122.209 119.800 0.070 0.000 2.295 243 Q HA 0.308 4.648 4.340 -0.000 0.000 0.268 243 Q C -2.227 173.547 176.000 -0.377 0.000 1.010 243 Q CA -0.571 55.203 55.803 -0.048 0.000 0.856 243 Q CB 1.438 30.352 28.738 0.292 0.000 1.349 243 Q HN 0.510 nan 8.270 nan 0.000 0.412 244 Y N 2.051 122.272 120.300 -0.132 0.000 2.499 244 Y HA 0.678 5.228 4.550 -0.000 0.000 0.347 244 Y C -1.051 174.671 175.900 -0.297 0.000 0.987 244 Y CA -0.689 57.373 58.100 -0.062 0.000 1.044 244 Y CB 1.723 40.297 38.460 0.190 0.000 1.245 244 Y HN 0.551 nan 8.280 nan 0.000 0.461 245 Y N 0.006 120.549 120.300 0.406 0.000 2.562 245 Y HA 0.829 5.379 4.550 -0.000 0.000 0.343 245 Y C 0.380 176.503 175.900 0.371 0.000 1.025 245 Y CA -1.616 56.656 58.100 0.287 0.000 1.082 245 Y CB 2.438 40.988 38.460 0.150 0.000 1.264 245 Y HN 0.678 nan 8.280 nan 0.000 0.478 246 G N 0.500 109.565 108.800 0.442 0.000 2.704 246 G HA2 0.338 4.298 3.960 -0.000 0.000 0.293 246 G HA3 0.338 4.298 3.960 -0.000 0.000 0.293 246 G C -1.377 173.198 174.900 -0.542 0.000 1.421 246 G CA -0.836 44.186 45.100 -0.130 0.000 0.870 246 G HN 0.450 nan 8.290 nan 0.000 0.492 247 N N -0.391 117.260 118.700 -1.749 0.000 2.541 247 N HA 0.160 4.900 4.740 -0.000 0.000 0.297 247 N C 1.261 176.337 175.510 -0.724 0.000 1.503 247 N CA -0.333 51.968 53.050 -1.248 0.000 0.919 247 N CB 0.498 37.949 38.487 -1.726 0.000 1.305 247 N HN 0.512 nan 8.380 nan 0.000 0.501 248 K N -0.199 119.924 120.400 -0.463 0.000 2.283 248 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 248 K C 0.865 177.404 176.600 -0.103 0.000 1.048 248 K CA 1.010 57.208 56.287 -0.149 0.000 0.948 248 K CB 0.308 32.769 32.500 -0.065 0.000 0.742 248 K HN 0.415 nan 8.250 nan 0.000 0.458 249 E N 0.512 120.641 120.200 -0.118 0.000 2.274 249 E HA -0.085 4.264 4.350 -0.000 0.000 0.194 249 E C 0.394 176.961 176.600 -0.056 0.000 0.996 249 E CA 0.168 56.530 56.400 -0.062 0.000 0.840 249 E CB -0.028 29.649 29.700 -0.038 0.000 0.772 249 E HN 0.259 nan 8.360 nan 0.000 0.491 250 N N 0.952 119.591 118.700 -0.102 0.000 2.901 250 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 250 N C -0.987 174.503 175.510 -0.034 0.000 1.044 250 N CA 0.387 53.392 53.050 -0.075 0.000 0.847 250 N CB -0.592 37.882 38.487 -0.023 0.000 1.127 250 N HN 0.122 nan 8.380 nan 0.000 0.562 251 D N 0.721 121.107 120.400 -0.022 0.000 2.500 251 D HA 0.252 4.892 4.640 -0.000 0.000 0.219 251 D C 1.216 177.562 176.300 0.077 0.000 1.137 251 D CA 0.004 54.026 54.000 0.037 0.000 0.946 251 D CB 0.606 41.439 40.800 0.055 0.000 1.022 251 D HN 0.105 nan 8.370 nan 0.000 0.518 252 T N 1.629 116.226 114.554 0.072 0.000 2.665 252 T HA -0.204 4.145 4.350 -0.000 0.000 0.268 252 T C 1.868 176.648 174.700 0.134 0.000 1.035 252 T CA 1.700 63.875 62.100 0.126 0.000 1.151 252 T CB -0.009 68.912 68.868 0.087 0.000 0.862 252 T HN 0.512 nan 8.240 nan 0.000 0.438 253 A N 1.485 124.342 122.820 0.060 0.000 1.883 253 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 253 A C 2.144 179.784 177.584 0.093 0.000 1.186 253 A CA 2.223 54.274 52.037 0.024 0.000 0.624 253 A CB -0.936 18.055 19.000 -0.015 0.000 0.822 253 A HN 0.511 nan 8.150 nan 0.000 0.444 254 D N -1.987 118.492 120.400 0.132 0.000 2.183 254 D HA -0.102 4.537 4.640 -0.000 0.000 0.203 254 D C 1.569 177.948 176.300 0.130 0.000 0.969 254 D CA 0.991 55.095 54.000 0.173 0.000 0.842 254 D CB -0.187 40.727 40.800 0.191 0.000 0.957 254 D HN 0.353 nan 8.370 nan 0.000 0.484 255 F N 0.690 120.622 119.950 -0.029 0.000 2.134 255 F HA 0.004 4.531 4.527 -0.000 0.000 0.299 255 F C 1.651 177.379 175.800 -0.121 0.000 1.097 255 F CA 1.167 59.119 58.000 -0.080 0.000 1.264 255 F CB -0.223 38.736 39.000 -0.069 0.000 1.001 255 F HN -0.031 nan 8.300 nan 0.000 0.479 256 L N -0.235 120.910 121.223 -0.129 0.000 2.552 256 L HA 0.028 4.368 4.340 -0.000 0.000 0.227 256 L C 2.244 178.982 176.870 -0.220 0.000 1.146 256 L CA 0.634 55.344 54.840 -0.217 0.000 0.858 256 L CB -0.800 41.223 42.059 -0.061 0.000 0.969 256 L HN 0.221 nan 8.230 nan 0.000 0.451 257 A N -0.513 122.168 122.820 -0.230 0.000 2.251 257 A HA -0.011 4.308 4.320 -0.000 0.000 0.209 257 A C 2.018 179.247 177.584 -0.590 0.000 1.187 257 A CA 0.339 52.169 52.037 -0.345 0.000 0.823 257 A CB -0.117 18.693 19.000 -0.317 0.000 0.846 257 A HN 0.243 nan 8.150 nan 0.000 0.486 258 K N 0.516 120.560 120.400 -0.594 0.000 2.459 258 K HA -0.039 4.281 4.320 -0.000 0.000 0.193 258 K C 1.909 178.123 176.600 -0.644 0.000 1.030 258 K CA 0.898 56.753 56.287 -0.719 0.000 1.026 258 K CB 0.048 31.945 32.500 -1.004 0.000 0.809 258 K HN 0.617 nan 8.250 nan 0.000 0.504 259 S N 0.686 116.122 115.700 -0.439 0.000 2.453 259 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 259 S C 1.235 175.761 174.600 -0.125 0.000 1.005 259 S CA 1.035 59.098 58.200 -0.229 0.000 0.949 259 S CB -0.048 63.050 63.200 -0.170 0.000 0.774 259 S HN 0.143 nan 8.310 nan 0.000 0.510 260 D N 2.227 122.528 120.400 -0.165 0.000 2.144 260 D HA -0.038 4.602 4.640 -0.000 0.000 0.200 260 D C 1.445 177.746 176.300 0.002 0.000 0.978 260 D CA 1.202 55.153 54.000 -0.081 0.000 0.833 260 D CB -0.451 40.276 40.800 -0.121 0.000 0.961 260 D HN 0.399 nan 8.370 nan 0.000 0.470 261 D N 0.044 120.441 120.400 -0.006 0.000 2.117 261 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 261 D C 2.119 178.559 176.300 0.234 0.000 0.982 261 D CA 0.250 54.329 54.000 0.131 0.000 0.828 261 D CB -0.334 40.564 40.800 0.162 0.000 0.967 261 D HN 0.129 nan 8.370 nan 0.000 0.464 262 L N 1.126 122.498 121.223 0.248 0.000 2.012 262 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 262 L C 1.759 178.746 176.870 0.196 0.000 1.073 262 L CA 1.813 56.852 54.840 0.332 0.000 0.748 262 L CB -0.475 41.724 42.059 0.233 0.000 0.891 262 L HN -0.068 nan 8.230 nan 0.000 0.431 263 D N -0.708 119.753 120.400 0.101 0.000 2.104 263 D HA -0.225 4.414 4.640 -0.000 0.000 0.194 263 D C 1.573 177.911 176.300 0.065 0.000 0.994 263 D CA 1.643 55.684 54.000 0.068 0.000 0.830 263 D CB 0.077 40.944 40.800 0.112 0.000 0.959 263 D HN 0.426 nan 8.370 nan 0.000 0.452 264 D N -0.196 120.283 120.400 0.132 0.000 2.097 264 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 264 D C 1.887 178.325 176.300 0.230 0.000 0.989 264 D CA 0.411 54.506 54.000 0.158 0.000 0.827 264 D CB -0.709 40.188 40.800 0.161 0.000 0.966 264 D HN 0.243 nan 8.370 nan 0.000 0.456 265 F N 1.889 121.899 119.950 0.099 0.000 2.065 265 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 265 F C 2.193 178.077 175.800 0.140 0.000 1.112 265 F CA 1.060 59.133 58.000 0.122 0.000 1.212 265 F CB -0.839 38.217 39.000 0.093 0.000 0.975 265 F HN -0.111 nan 8.300 nan 0.000 0.476 266 I N 0.237 120.745 120.570 -0.104 0.000 2.194 266 I HA -0.360 3.810 4.170 -0.000 0.000 0.246 266 I C 2.649 178.665 176.117 -0.169 0.000 1.093 266 I CA 1.684 62.824 61.300 -0.268 0.000 1.355 266 I CB -0.504 37.247 38.000 -0.415 0.000 1.046 266 I HN 0.109 nan 8.210 nan 0.000 0.413 267 R N 0.166 120.611 120.500 -0.092 0.000 2.081 267 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 267 R C 2.509 178.850 176.300 0.067 0.000 1.131 267 R CA 1.680 57.783 56.100 0.004 0.000 0.960 267 R CB -0.366 29.972 30.300 0.064 0.000 0.856 267 R HN 0.294 nan 8.270 nan 0.000 0.436 268 S N 0.378 116.160 115.700 0.137 0.000 2.356 268 S HA -0.105 4.365 4.470 -0.000 0.000 0.223 268 S C 2.107 176.781 174.600 0.124 0.000 1.032 268 S CA 1.279 59.582 58.200 0.172 0.000 1.005 268 S CB -0.184 63.223 63.200 0.345 0.000 0.867 268 S HN 0.070 nan 8.310 nan 0.000 0.449 269 V N 2.129 122.131 119.914 0.145 0.000 2.407 269 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 269 V C 2.016 178.144 176.094 0.057 0.000 1.055 269 V CA 1.425 63.782 62.300 0.096 0.000 1.049 269 V CB -0.752 31.091 31.823 0.033 0.000 0.662 269 V HN 0.445 nan 8.190 nan 0.000 0.455 270 I N 0.456 121.050 120.570 0.041 0.000 2.179 270 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 270 I C 2.706 178.860 176.117 0.062 0.000 1.088 270 I CA 1.475 62.803 61.300 0.047 0.000 1.357 270 I CB -0.681 37.349 38.000 0.050 0.000 1.051 270 I HN 0.273 nan 8.210 nan 0.000 0.409 271 A N 0.746 123.604 122.820 0.065 0.000 1.865 271 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 271 A C 2.404 180.047 177.584 0.097 0.000 1.191 271 A CA 2.691 54.770 52.037 0.069 0.000 0.623 271 A CB -1.304 17.726 19.000 0.050 0.000 0.826 271 A HN 0.418 nan 8.150 nan 0.000 0.444 272 T N -0.368 114.233 114.554 0.078 0.000 2.624 272 T HA -0.283 4.067 4.350 -0.000 0.000 0.268 272 T C 1.912 176.717 174.700 0.175 0.000 1.041 272 T CA 1.721 63.891 62.100 0.117 0.000 1.159 272 T CB -1.012 67.881 68.868 0.041 0.000 0.863 272 T HN 0.585 nan 8.240 nan 0.000 0.434 273 C N 1.697 121.071 119.300 0.123 0.000 2.413 273 C HA -0.118 4.342 4.460 -0.000 0.000 0.278 273 C C 2.669 177.733 174.990 0.122 0.000 1.224 273 C CA 0.758 59.852 59.018 0.126 0.000 1.732 273 C CB -1.148 26.634 27.740 0.069 0.000 2.050 273 C HN 0.568 nan 8.230 nan 0.000 0.463 274 D N -0.812 119.643 120.400 0.092 0.000 2.221 274 D HA -0.138 4.502 4.640 -0.000 0.000 0.204 274 D C 1.643 177.983 176.300 0.066 0.000 0.982 274 D CA 1.183 55.222 54.000 0.064 0.000 0.857 274 D CB -0.523 40.313 40.800 0.060 0.000 0.934 274 D HN 0.715 nan 8.370 nan 0.000 0.475 275 Y N 1.280 121.570 120.300 -0.015 0.000 2.163 275 Y HA -0.152 4.397 4.550 -0.000 0.000 0.288 275 Y C 1.959 177.817 175.900 -0.069 0.000 1.136 275 Y CA 1.174 59.252 58.100 -0.038 0.000 1.147 275 Y CB -0.206 38.235 38.460 -0.032 0.000 0.987 275 Y HN -0.136 nan 8.280 nan 0.000 0.509 276 I N 0.933 121.322 120.570 -0.303 0.000 2.353 276 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 276 I C 2.373 178.175 176.117 -0.525 0.000 1.119 276 I CA 1.359 62.386 61.300 -0.456 0.000 1.417 276 I CB -1.209 36.703 38.000 -0.148 0.000 1.078 276 I HN 0.292 nan 8.210 nan 0.000 0.421 277 K N 1.552 121.738 120.400 -0.357 0.000 2.020 277 K HA -0.212 4.108 4.320 -0.000 0.000 0.212 277 K C 2.227 178.621 176.600 -0.343 0.000 1.050 277 K CA 1.941 57.985 56.287 -0.405 0.000 0.929 277 K CB -0.014 32.437 32.500 -0.083 0.000 0.714 277 K HN 0.233 nan 8.250 nan 0.000 0.443 278 A N 1.451 124.124 122.820 -0.244 0.000 1.877 278 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 278 A C 2.082 179.514 177.584 -0.253 0.000 1.186 278 A CA 1.878 53.797 52.037 -0.195 0.000 0.620 278 A CB -0.553 18.376 19.000 -0.117 0.000 0.822 278 A HN 0.396 nan 8.150 nan 0.000 0.443 279 K N -0.692 119.486 120.400 -0.371 0.000 2.063 279 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 279 K C 1.571 177.977 176.600 -0.323 0.000 1.048 279 K CA 1.545 57.609 56.287 -0.372 0.000 0.928 279 K CB -0.054 32.120 32.500 -0.543 0.000 0.713 279 K HN 0.151 nan 8.250 nan 0.000 0.442 280 K N 0.555 120.711 120.400 -0.408 0.000 2.432 280 K HA 0.002 4.322 4.320 -0.000 0.000 0.196 280 K C 0.204 176.634 176.600 -0.284 0.000 1.038 280 K CA 0.398 56.454 56.287 -0.385 0.000 0.986 280 K CB 0.032 32.166 32.500 -0.610 0.000 0.782 280 K HN 0.177 nan 8.250 nan 0.000 0.485 281 R N 0.402 120.752 120.500 -0.251 0.000 3.525 281 R HA -0.137 4.203 4.340 -0.000 0.000 0.276 281 R C -0.115 176.093 176.300 -0.154 0.000 1.116 281 R CA 0.716 56.713 56.100 -0.170 0.000 0.745 281 R CB -2.288 27.935 30.300 -0.128 0.000 1.185 281 R HN 0.085 nan 8.270 nan 0.000 0.454 282 S N -0.519 115.062 115.700 -0.197 0.000 2.616 282 S HA 0.357 4.827 4.470 -0.000 0.000 0.277 282 S C 0.979 175.543 174.600 -0.060 0.000 1.234 282 S CA -0.730 57.394 58.200 -0.127 0.000 1.028 282 S CB 1.148 64.262 63.200 -0.145 0.000 0.988 282 S HN 0.317 nan 8.310 nan 0.000 0.522 283 K N 1.230 121.616 120.400 -0.023 0.000 2.374 283 K HA 0.182 4.502 4.320 -0.000 0.000 0.196 283 K C 0.370 176.974 176.600 0.005 0.000 1.023 283 K CA 0.105 56.385 56.287 -0.012 0.000 1.103 283 K CB 0.224 32.717 32.500 -0.012 0.000 0.848 283 K HN 0.395 nan 8.250 nan 0.000 0.528 284 K N 1.610 122.031 120.400 0.035 0.000 2.130 284 K HA 0.095 4.415 4.320 -0.000 0.000 0.268 284 K C -1.053 175.544 176.600 -0.005 0.000 0.983 284 K CA -0.537 55.759 56.287 0.015 0.000 0.893 284 K CB 0.978 33.487 32.500 0.015 0.000 1.066 284 K HN -0.150 nan 8.250 nan 0.000 0.450 285 D N 3.591 123.886 120.400 -0.175 0.000 2.177 285 D HA 0.211 4.851 4.640 -0.000 0.000 0.247 285 D C 0.132 176.074 176.300 -0.598 0.000 1.063 285 D CA -0.384 53.410 54.000 -0.344 0.000 0.867 285 D CB 1.060 41.569 40.800 -0.485 0.000 1.168 285 D HN 0.347 nan 8.370 nan 0.000 0.445 286 I N 2.522 122.813 120.570 -0.466 0.000 2.529 286 I HA 0.062 4.232 4.170 -0.000 0.000 0.284 286 I C 0.217 176.050 176.117 -0.472 0.000 1.082 286 I CA -0.164 60.851 61.300 -0.475 0.000 1.406 286 I CB -0.371 37.423 38.000 -0.343 0.000 1.405 286 I HN 0.208 nan 8.210 nan 0.000 0.548 287 Y N 5.384 125.610 120.300 -0.124 0.000 2.453 287 Y HA 0.454 5.004 4.550 -0.000 0.000 0.326 287 Y C 0.071 176.093 175.900 0.204 0.000 1.186 287 Y CA -0.858 57.265 58.100 0.038 0.000 1.200 287 Y CB 1.007 39.494 38.460 0.044 0.000 1.247 287 Y HN 0.264 nan 8.280 nan 0.000 0.482 288 L N 1.382 122.837 121.223 0.387 0.000 2.289 288 L HA 0.401 4.741 4.340 -0.000 0.000 0.285 288 L C 0.025 177.043 176.870 0.247 0.000 1.049 288 L CA -0.036 54.961 54.840 0.261 0.000 0.804 288 L CB 1.553 43.708 42.059 0.159 0.000 1.195 288 L HN 0.569 nan 8.230 nan 0.000 0.428 289 S N 3.604 119.402 115.700 0.163 0.000 2.577 289 S HA 0.367 4.836 4.470 -0.000 0.000 0.294 289 S C -0.463 174.177 174.600 0.067 0.000 1.161 289 S CA -0.485 57.740 58.200 0.043 0.000 1.143 289 S CB -0.153 62.998 63.200 -0.082 0.000 0.991 289 S HN 0.358 nan 8.310 nan 0.000 0.475 290 F N 4.928 124.876 119.950 -0.004 0.000 2.661 290 F HA 0.236 4.763 4.527 -0.000 0.000 0.356 290 F C 0.844 176.665 175.800 0.035 0.000 1.244 290 F CA -1.088 56.922 58.000 0.016 0.000 1.290 290 F CB 0.106 39.087 39.000 -0.031 0.000 1.677 290 F HN 0.677 nan 8.300 nan 0.000 0.649 291 D N -0.045 120.359 120.400 0.006 0.000 2.324 291 D HA -0.020 4.620 4.640 -0.000 0.000 0.235 291 D C -0.296 175.789 176.300 -0.358 0.000 1.095 291 D CA 0.348 54.262 54.000 -0.143 0.000 0.871 291 D CB -0.224 40.444 40.800 -0.220 0.000 0.906 291 D HN 0.441 nan 8.370 nan 0.000 0.522 292 E N 0.452 120.494 120.200 -0.264 0.000 2.334 292 E HA 0.274 4.624 4.350 -0.000 0.000 0.280 292 E C -1.356 175.275 176.600 0.053 0.000 0.899 292 E CA -0.866 55.385 56.400 -0.249 0.000 0.813 292 E CB 1.516 30.891 29.700 -0.541 0.000 1.318 292 E HN 0.329 nan 8.360 nan 0.000 0.399 293 W N 3.263 124.530 121.300 -0.056 0.000 3.372 293 W HA 0.735 5.395 4.660 -0.000 0.000 0.315 293 W C -1.391 175.133 176.519 0.009 0.000 1.223 293 W CA -0.594 56.710 57.345 -0.068 0.000 1.202 293 W CB 1.333 30.772 29.460 -0.035 0.000 1.367 293 W HN 0.465 nan 8.180 nan 0.000 0.531 294 N N 0.343 119.182 118.700 0.232 0.000 4.016 294 N HA 0.206 4.945 4.740 -0.000 0.000 0.227 294 N C -2.068 173.727 175.510 0.475 0.000 1.337 294 N CA -0.477 52.707 53.050 0.222 0.000 0.817 294 N CB 1.858 40.399 38.487 0.089 0.000 1.469 294 N HN 0.262 nan 8.380 nan 0.000 0.448 295 V N 1.491 121.649 119.914 0.406 0.000 2.583 295 V HA 0.503 4.623 4.120 -0.000 0.000 0.287 295 V C -0.581 175.981 176.094 0.779 0.000 1.051 295 V CA 0.074 62.742 62.300 0.612 0.000 1.010 295 V CB 0.803 32.992 31.823 0.610 0.000 0.988 295 V HN 0.636 nan 8.190 nan 0.000 0.478 296 W N 8.343 129.953 121.300 0.516 0.000 3.097 296 W HA 0.547 5.207 4.660 -0.000 0.000 0.325 296 W C -0.908 175.793 176.519 0.304 0.000 1.056 296 W CA -1.491 56.030 57.345 0.293 0.000 1.254 296 W CB 1.042 30.481 29.460 -0.035 0.000 1.202 296 W HN 0.673 nan 8.180 nan 0.000 0.400 297 Y N 1.412 121.852 120.300 0.233 0.000 2.592 297 Y HA 0.187 4.737 4.550 -0.000 0.000 0.309 297 Y C 1.449 177.331 175.900 -0.031 0.000 0.928 297 Y CA 0.609 58.672 58.100 -0.061 0.000 0.941 297 Y CB -0.394 37.988 38.460 -0.130 0.000 1.422 297 Y HN 0.245 nan 8.280 nan 0.000 0.579 298 H N 1.791 120.462 119.070 -0.665 0.000 2.319 298 H HA -0.118 4.438 4.556 -0.000 0.000 0.297 298 H C 2.147 177.340 175.328 -0.225 0.000 1.097 298 H CA 3.246 58.945 56.048 -0.582 0.000 1.285 298 H CB 0.050 29.462 29.762 -0.585 0.000 1.368 298 H HN 0.516 nan 8.280 nan 0.000 0.495 299 S N 0.116 115.823 115.700 0.012 0.000 2.603 299 S HA -0.047 4.423 4.470 -0.000 0.000 0.220 299 S C 1.627 176.254 174.600 0.045 0.000 0.967 299 S CA 0.199 58.407 58.200 0.013 0.000 0.920 299 S CB 0.012 63.203 63.200 -0.014 0.000 0.773 299 S HN 0.321 nan 8.310 nan 0.000 0.529 300 N N 3.540 122.271 118.700 0.050 0.000 2.037 300 N HA -0.134 4.606 4.740 -0.000 0.000 0.196 300 N C 1.315 176.830 175.510 0.008 0.000 1.034 300 N CA 1.849 54.913 53.050 0.023 0.000 0.861 300 N CB -0.852 37.613 38.487 -0.037 0.000 1.039 300 N HN 0.471 nan 8.380 nan 0.000 0.427 301 N N 0.744 119.444 118.700 0.000 0.000 2.188 301 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 301 N C 1.515 177.023 175.510 -0.003 0.000 1.018 301 N CA 0.624 53.672 53.050 -0.004 0.000 0.858 301 N CB -0.193 38.292 38.487 -0.004 0.000 0.989 301 N HN 0.249 nan 8.380 nan 0.000 0.426 302 E N 0.744 120.941 120.200 -0.004 0.000 2.152 302 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 302 E C 0.705 177.302 176.600 -0.005 0.000 0.983 302 E CA 0.681 57.075 56.400 -0.010 0.000 0.818 302 E CB -0.054 29.634 29.700 -0.020 0.000 0.758 302 E HN 0.291 nan 8.360 nan 0.000 0.467 303 D N 0.208 120.613 120.400 0.008 0.000 2.144 303 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 303 D C 1.724 178.037 176.300 0.021 0.000 0.984 303 D CA 1.297 55.311 54.000 0.023 0.000 0.834 303 D CB -0.176 40.663 40.800 0.065 0.000 0.955 303 D HN 0.188 nan 8.370 nan 0.000 0.465 304 A N 0.985 123.812 122.820 0.012 0.000 1.898 304 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 304 A C 2.055 179.635 177.584 -0.006 0.000 1.181 304 A CA 1.424 53.462 52.037 0.001 0.000 0.620 304 A CB -0.644 18.353 19.000 -0.005 0.000 0.819 304 A HN 0.126 nan 8.150 nan 0.000 0.442 305 N N 0.436 119.132 118.700 -0.007 0.000 2.091 305 N HA -0.190 4.550 4.740 -0.000 0.000 0.193 305 N C 1.541 177.043 175.510 -0.014 0.000 1.021 305 N CA 2.094 55.137 53.050 -0.010 0.000 0.862 305 N CB -0.403 38.078 38.487 -0.011 0.000 1.018 305 N HN 0.581 nan 8.380 nan 0.000 0.429 306 I N -0.003 120.559 120.570 -0.013 0.000 2.141 306 I HA -0.166 4.003 4.170 -0.000 0.000 0.236 306 I C 0.960 177.060 176.117 -0.029 0.000 1.071 306 I CA 0.262 61.551 61.300 -0.019 0.000 1.345 306 I CB -0.239 37.752 38.000 -0.015 0.000 1.066 306 I HN 0.045 nan 8.210 nan 0.000 0.406 307 M N 2.515 122.102 119.600 -0.023 0.000 2.734 307 M HA -0.050 4.430 4.480 -0.000 0.000 0.356 307 M C 0.031 176.301 176.300 -0.050 0.000 1.790 307 M CA 1.142 56.418 55.300 -0.040 0.000 1.231 307 M CB -0.874 31.718 32.600 -0.014 0.000 2.102 307 M HN 0.186 nan 8.290 nan 0.000 0.463 308 Q N 4.109 123.864 119.800 -0.075 0.000 3.021 308 Q HA -0.254 4.086 4.340 -0.000 0.000 0.089 308 Q C -0.520 175.458 176.000 -0.036 0.000 1.598 308 Q CA 0.890 56.659 55.803 -0.057 0.000 0.366 308 Q CB -0.327 28.387 28.738 -0.040 0.000 0.605 308 Q HN 1.001 nan 8.270 nan 0.000 0.321 309 N N 1.392 120.075 118.700 -0.030 0.000 3.885 309 N HA -0.115 4.625 4.740 -0.000 0.000 0.267 309 N C -0.514 174.983 175.510 -0.023 0.000 1.004 309 N CA 1.567 54.605 53.050 -0.019 0.000 0.677 309 N CB -1.149 37.328 38.487 -0.016 0.000 1.319 309 N HN 1.190 nan 8.380 nan 0.000 0.613 310 E N -1.116 119.072 120.200 -0.019 0.000 1.412 310 E HA 0.131 4.481 4.350 -0.000 0.000 0.181 310 E C -2.724 173.863 176.600 -0.021 0.000 2.533 310 E CA 0.322 56.709 56.400 -0.021 0.000 1.617 310 E CB -1.126 nan 29.700 nan 0.000 0.407 310 E HN 0.430 nan 8.360 nan 0.000 0.880 311 P HA 0.588 nan 4.420 nan 0.000 0.330 311 P C -0.479 176.781 177.300 -0.066 0.000 1.323 311 P CA 0.483 63.457 63.100 -0.210 0.000 0.828 311 P CB -0.140 31.246 31.700 -0.523 0.000 2.009 312 W N -1.103 120.227 121.300 0.049 0.000 5.361 312 W HA -0.182 4.478 4.660 -0.000 0.000 0.385 312 W C 0.273 176.813 176.519 0.035 0.000 1.458 312 W CA -0.298 57.075 57.345 0.046 0.000 0.922 312 W CB -1.928 27.553 29.460 0.035 0.000 2.606 312 W HN 0.152 nan 8.180 nan 0.000 1.450 313 R N 0.379 120.985 120.500 0.178 0.000 2.577 313 R HA 0.632 4.972 4.340 -0.000 0.000 0.269 313 R C 0.583 176.952 176.300 0.115 0.000 1.084 313 R CA -0.834 55.335 56.100 0.116 0.000 1.163 313 R CB 0.769 31.103 30.300 0.057 0.000 1.100 313 R HN 0.037 nan 8.270 nan 0.000 0.547 314 I N 1.733 122.340 120.570 0.063 0.000 2.342 314 I HA 0.160 4.330 4.170 -0.000 0.000 0.291 314 I C 0.334 176.460 176.117 0.014 0.000 1.010 314 I CA 0.016 61.329 61.300 0.022 0.000 1.308 314 I CB 1.518 39.494 38.000 -0.041 0.000 1.400 314 I HN 0.869 nan 8.210 nan 0.000 0.488 315 A N 6.321 129.158 122.820 0.028 0.000 2.519 315 A HA -0.117 4.203 4.320 -0.000 0.000 0.297 315 A C -2.321 175.263 177.584 0.000 0.000 1.472 315 A CA -0.478 51.578 52.037 0.033 0.000 0.739 315 A CB -1.910 17.128 19.000 0.063 0.000 1.096 315 A HN 0.483 nan 8.150 nan 0.000 0.414 316 P HA 0.303 nan 4.420 nan 0.000 0.275 316 P C -2.642 174.620 177.300 -0.063 0.000 1.228 316 P CA -1.585 61.501 63.100 -0.023 0.000 0.786 316 P CB 0.033 31.727 31.700 -0.010 0.000 0.927 317 P HA 0.136 nan 4.420 nan 0.000 0.252 317 P C -0.400 176.833 177.300 -0.111 0.000 1.694 317 P CA 0.496 63.543 63.100 -0.089 0.000 1.163 317 P CB -0.182 31.480 31.700 -0.063 0.000 1.934 318 L N 3.092 124.217 121.223 -0.163 0.000 2.322 318 L HA 0.282 4.622 4.340 -0.000 0.000 0.279 318 L C 1.084 177.783 176.870 -0.285 0.000 1.036 318 L CA -1.035 53.686 54.840 -0.199 0.000 0.807 318 L CB 0.996 42.905 42.059 -0.250 0.000 1.226 318 L HN 0.025 nan 8.230 nan 0.000 0.433 319 L N 1.819 122.895 121.223 -0.244 0.000 4.232 319 L HA -0.229 4.111 4.340 -0.000 0.000 0.415 319 L C 0.388 177.069 176.870 -0.314 0.000 1.168 319 L CA 0.823 55.466 54.840 -0.328 0.000 0.966 319 L CB -1.530 40.148 42.059 -0.636 0.000 2.052 319 L HN 0.642 nan 8.230 nan 0.000 0.887 320 E N 0.420 120.484 120.200 -0.227 0.000 2.148 320 E HA 0.122 4.472 4.350 -0.000 0.000 0.308 320 E C 0.189 176.641 176.600 -0.247 0.000 1.278 320 E CA -0.409 55.853 56.400 -0.229 0.000 1.368 320 E CB -0.071 29.527 29.700 -0.171 0.000 1.229 320 E HN 0.319 nan 8.360 nan 0.000 0.494 321 D N 0.994 121.190 120.400 -0.340 0.000 2.443 321 D HA 0.053 4.693 4.640 -0.000 0.000 0.239 321 D C -0.223 175.678 176.300 -0.666 0.000 1.136 321 D CA 0.448 54.148 54.000 -0.501 0.000 0.879 321 D CB 0.720 41.117 40.800 -0.672 0.000 1.195 321 D HN 0.257 nan 8.370 nan 0.000 0.443 322 I N 3.331 123.520 120.570 -0.635 0.000 2.371 322 I HA 0.150 4.320 4.170 -0.000 0.000 0.282 322 I C -0.621 175.155 176.117 -0.568 0.000 1.031 322 I CA -0.802 60.232 61.300 -0.443 0.000 1.180 322 I CB 0.316 38.179 38.000 -0.229 0.000 1.336 322 I HN 0.215 nan 8.210 nan 0.000 0.467 323 Y N 4.234 124.468 120.300 -0.111 0.000 2.425 323 Y HA 0.247 4.797 4.550 -0.000 0.000 0.331 323 Y C 1.457 177.383 175.900 0.044 0.000 1.157 323 Y CA -0.487 57.603 58.100 -0.016 0.000 1.372 323 Y CB 0.680 39.197 38.460 0.095 0.000 1.253 323 Y HN 0.553 nan 8.280 nan 0.000 0.536 324 T N -0.984 113.751 114.554 0.302 0.000 2.880 324 T HA 0.181 4.531 4.350 -0.000 0.000 0.279 324 T C 0.753 175.653 174.700 0.333 0.000 0.990 324 T CA -0.461 61.797 62.100 0.263 0.000 0.938 324 T CB 0.484 69.512 68.868 0.267 0.000 1.206 324 T HN 0.509 nan 8.240 nan 0.000 0.573 325 F N 1.847 121.887 119.950 0.149 0.000 2.128 325 F HA 0.033 4.560 4.527 -0.000 0.000 0.295 325 F C 2.559 178.486 175.800 0.211 0.000 1.100 325 F CA 1.732 59.824 58.000 0.154 0.000 1.260 325 F CB -0.693 38.361 39.000 0.090 0.000 1.009 325 F HN 0.868 nan 8.300 nan 0.000 0.476 326 E N -0.538 119.696 120.200 0.055 0.000 2.171 326 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 326 E C 1.488 178.214 176.600 0.210 0.000 0.997 326 E CA 1.660 58.086 56.400 0.043 0.000 0.810 326 E CB -0.752 29.075 29.700 0.210 0.000 0.738 326 E HN 0.386 nan 8.360 nan 0.000 0.467 327 D N 1.545 122.147 120.400 0.337 0.000 2.117 327 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 327 D C 2.055 178.441 176.300 0.142 0.000 0.982 327 D CA 1.654 55.896 54.000 0.404 0.000 0.828 327 D CB -0.342 40.766 40.800 0.513 0.000 0.967 327 D HN 0.380 nan 8.370 nan 0.000 0.464 328 A N 0.582 123.436 122.820 0.057 0.000 2.019 328 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 328 A C 2.344 179.859 177.584 -0.115 0.000 1.164 328 A CA 0.728 52.753 52.037 -0.020 0.000 0.644 328 A CB -0.621 18.434 19.000 0.092 0.000 0.805 328 A HN 0.189 nan 8.150 nan 0.000 0.449 329 L N -1.345 119.766 121.223 -0.187 0.000 2.109 329 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 329 L C 2.458 179.302 176.870 -0.042 0.000 1.086 329 L CA 0.702 55.472 54.840 -0.117 0.000 0.760 329 L CB -0.396 41.541 42.059 -0.204 0.000 0.910 329 L HN 0.415 nan 8.230 nan 0.000 0.437 330 L N -0.641 120.543 121.223 -0.065 0.000 2.072 330 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 330 L C 2.357 179.223 176.870 -0.007 0.000 1.079 330 L CA 1.514 56.285 54.840 -0.115 0.000 0.752 330 L CB -0.343 41.536 42.059 -0.300 0.000 0.906 330 L HN -0.091 nan 8.230 nan 0.000 0.436 331 V N 0.115 120.061 119.914 0.053 0.000 2.469 331 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 331 V C 2.550 178.680 176.094 0.060 0.000 1.064 331 V CA 1.738 64.140 62.300 0.171 0.000 1.066 331 V CB -1.523 30.372 31.823 0.119 0.000 0.667 331 V HN 0.636 nan 8.190 nan 0.000 0.461 332 G N -0.463 108.290 108.800 -0.078 0.000 2.404 332 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.215 332 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.215 332 G C 1.575 176.583 174.900 0.179 0.000 1.174 332 G CA 0.705 45.751 45.100 -0.090 0.000 0.780 332 G HN 0.468 nan 8.290 nan 0.000 0.537 333 L N -0.124 121.161 121.223 0.104 0.000 2.083 333 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 333 L C 3.064 179.900 176.870 -0.057 0.000 1.083 333 L CA 0.938 55.802 54.840 0.039 0.000 0.752 333 L CB -0.253 41.788 42.059 -0.031 0.000 0.899 333 L HN 0.238 nan 8.230 nan 0.000 0.433 334 M N -0.990 118.546 119.600 -0.108 0.000 2.099 334 M HA -0.208 4.272 4.480 -0.000 0.000 0.262 334 M C 2.299 178.322 176.300 -0.463 0.000 1.067 334 M CA 1.719 56.854 55.300 -0.274 0.000 1.124 334 M CB -0.380 32.068 32.600 -0.253 0.000 1.353 334 M HN 0.177 nan 8.290 nan 0.000 0.410 335 L N 0.225 121.209 121.223 -0.398 0.000 2.013 335 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 335 L C 2.380 179.106 176.870 -0.241 0.000 1.073 335 L CA 1.427 56.054 54.840 -0.356 0.000 0.753 335 L CB -0.579 41.401 42.059 -0.131 0.000 0.890 335 L HN 0.298 nan 8.230 nan 0.000 0.432 336 I N -0.858 119.650 120.570 -0.103 0.000 2.127 336 I HA -0.327 3.843 4.170 -0.000 0.000 0.241 336 I C 2.478 178.530 176.117 -0.109 0.000 1.075 336 I CA 1.785 63.042 61.300 -0.072 0.000 1.334 336 I CB -0.542 37.476 38.000 0.030 0.000 1.040 336 I HN 0.267 nan 8.210 nan 0.000 0.405 337 T N 1.315 115.797 114.554 -0.119 0.000 2.759 337 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 337 T C 1.924 176.578 174.700 -0.078 0.000 1.042 337 T CA 1.192 63.247 62.100 -0.076 0.000 1.140 337 T CB -0.270 68.550 68.868 -0.080 0.000 0.864 337 T HN 0.233 nan 8.240 nan 0.000 0.455 338 L N 0.014 121.079 121.223 -0.263 0.000 2.017 338 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 338 L C 2.675 179.437 176.870 -0.180 0.000 1.073 338 L CA 1.327 55.987 54.840 -0.301 0.000 0.745 338 L CB -0.489 41.252 42.059 -0.530 0.000 0.894 338 L HN 0.293 nan 8.230 nan 0.000 0.432 339 M N -0.506 118.978 119.600 -0.195 0.000 2.108 339 M HA -0.228 4.252 4.480 -0.000 0.000 0.261 339 M C 2.159 178.396 176.300 -0.105 0.000 1.066 339 M CA 1.724 56.937 55.300 -0.145 0.000 1.107 339 M CB -0.281 32.236 32.600 -0.137 0.000 1.356 339 M HN 0.091 nan 8.290 nan 0.000 0.406 340 K N -0.749 119.576 120.400 -0.125 0.000 2.360 340 K HA -0.114 4.206 4.320 -0.000 0.000 0.201 340 K C 0.603 176.981 176.600 -0.371 0.000 1.046 340 K CA 0.822 56.973 56.287 -0.227 0.000 0.945 340 K CB -0.174 32.166 32.500 -0.268 0.000 0.750 340 K HN 0.543 nan 8.250 nan 0.000 0.464 341 H N -0.947 118.087 119.070 -0.061 0.000 2.467 341 H HA 0.258 4.814 4.556 -0.000 0.000 0.275 341 H C 0.975 176.290 175.328 -0.022 0.000 1.131 341 H CA -0.070 55.960 56.048 -0.030 0.000 0.989 341 H CB 0.716 30.459 29.762 -0.031 0.000 1.696 341 H HN 0.121 nan 8.280 nan 0.000 0.574 342 A N 1.086 123.920 122.820 0.024 0.000 2.172 342 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 342 A C 2.054 179.666 177.584 0.045 0.000 1.154 342 A CA 1.291 53.330 52.037 0.004 0.000 0.701 342 A CB -0.083 18.896 19.000 -0.035 0.000 0.789 342 A HN 0.426 nan 8.150 nan 0.000 0.465 343 D N -0.857 119.591 120.400 0.080 0.000 2.224 343 D HA -0.133 4.507 4.640 -0.000 0.000 0.205 343 D C 1.659 178.083 176.300 0.207 0.000 0.965 343 D CA 0.849 54.920 54.000 0.118 0.000 0.852 343 D CB -0.225 40.642 40.800 0.111 0.000 0.947 343 D HN 0.317 nan 8.370 nan 0.000 0.494 344 R N -0.319 120.311 120.500 0.216 0.000 2.369 344 R HA 0.357 4.697 4.340 -0.000 0.000 0.210 344 R C 0.528 177.002 176.300 0.289 0.000 0.881 344 R CA -0.222 56.058 56.100 0.301 0.000 1.031 344 R CB 0.793 31.210 30.300 0.195 0.000 1.184 344 R HN 0.241 nan 8.270 nan 0.000 0.581 345 I N 2.463 123.140 120.570 0.179 0.000 2.312 345 I HA 0.109 4.279 4.170 -0.000 0.000 0.291 345 I C 1.002 177.161 176.117 0.069 0.000 1.031 345 I CA 0.077 61.455 61.300 0.131 0.000 1.293 345 I CB 1.012 39.052 38.000 0.066 0.000 1.403 345 I HN -0.280 nan 8.210 nan 0.000 0.484 346 K N 6.374 126.828 120.400 0.090 0.000 2.412 346 K HA 0.462 4.782 4.320 -0.000 0.000 0.202 346 K C -0.002 176.574 176.600 -0.040 0.000 1.102 346 K CA 0.385 56.679 56.287 0.012 0.000 1.027 346 K CB 1.261 33.777 32.500 0.026 0.000 0.931 346 K HN 0.480 nan 8.250 nan 0.000 0.557 347 I N 0.560 121.103 120.570 -0.046 0.000 2.656 347 I HA 0.535 4.705 4.170 -0.000 0.000 0.292 347 I C -1.102 175.016 176.117 0.003 0.000 1.144 347 I CA -1.032 60.215 61.300 -0.088 0.000 1.038 347 I CB 2.375 40.227 38.000 -0.247 0.000 1.244 347 I HN -0.129 nan 8.210 nan 0.000 0.420 348 A N 3.456 126.306 122.820 0.050 0.000 2.581 348 A HA 0.673 4.993 4.320 -0.000 0.000 0.294 348 A C -0.903 176.835 177.584 0.257 0.000 1.035 348 A CA -0.443 51.718 52.037 0.207 0.000 0.684 348 A CB 1.465 20.617 19.000 0.253 0.000 1.282 348 A HN 0.906 nan 8.150 nan 0.000 0.417 349 C N 0.489 119.980 119.300 0.319 0.000 3.632 349 C HA 0.023 4.482 4.460 -0.000 0.000 0.349 349 C C -0.513 174.446 174.990 -0.052 0.000 0.929 349 C CA -0.108 59.008 59.018 0.163 0.000 3.693 349 C CB -2.246 25.541 27.740 0.078 0.000 1.609 349 C HN 1.644 nan 8.230 nan 0.000 0.607 350 L N 2.682 123.722 121.223 -0.304 0.000 2.360 350 L HA 0.653 4.993 4.340 -0.000 0.000 0.276 350 L C 0.523 177.121 176.870 -0.453 0.000 1.121 350 L CA 0.880 55.158 54.840 -0.937 0.000 0.845 350 L CB 0.880 42.329 42.059 -1.016 0.000 1.143 350 L HN 0.624 nan 8.230 nan 0.000 0.452 351 A N 6.231 128.842 122.820 -0.347 0.000 2.253 351 A HA 0.625 4.945 4.320 -0.000 0.000 0.316 351 A C -0.249 177.254 177.584 -0.135 0.000 1.327 351 A CA -0.469 51.557 52.037 -0.018 0.000 0.917 351 A CB 0.304 19.478 19.000 0.290 0.000 1.162 351 A HN 0.866 nan 8.150 nan 0.000 0.535 352 Q N 0.966 120.615 119.800 -0.251 0.000 3.017 352 Q HA 0.429 4.768 4.340 -0.000 0.000 0.299 352 Q C 0.370 176.181 176.000 -0.314 0.000 1.046 352 Q CA -0.971 54.651 55.803 -0.301 0.000 0.821 352 Q CB 1.051 29.498 28.738 -0.485 0.000 1.481 352 Q HN 0.601 nan 8.270 nan 0.000 0.494 353 L N 0.124 121.175 121.223 -0.287 0.000 2.145 353 L HA 0.206 4.546 4.340 -0.000 0.000 0.201 353 L C 0.062 176.793 176.870 -0.231 0.000 1.075 353 L CA 1.389 56.081 54.840 -0.247 0.000 0.773 353 L CB 0.633 42.616 42.059 -0.126 0.000 0.936 353 L HN 0.397 nan 8.230 nan 0.000 0.451 354 I N 0.567 120.992 120.570 -0.243 0.000 2.474 354 I HA 0.301 4.471 4.170 -0.000 0.000 0.294 354 I C 0.722 176.665 176.117 -0.290 0.000 1.005 354 I CA -0.411 60.743 61.300 -0.243 0.000 1.113 354 I CB 1.092 38.953 38.000 -0.232 0.000 1.289 354 I HN 0.221 nan 8.210 nan 0.000 0.436 355 N N 2.777 121.307 118.700 -0.283 0.000 2.502 355 N HA -0.212 4.528 4.740 -0.000 0.000 0.217 355 N C 0.409 175.736 175.510 -0.306 0.000 0.320 355 N CA 1.633 54.513 53.050 -0.284 0.000 4.005 355 N CB -0.968 37.367 38.487 -0.253 0.000 0.857 355 N HN 0.427 nan 8.380 nan 0.000 0.254 356 V N 4.287 123.986 119.914 -0.358 0.000 2.425 356 V HA 0.079 4.199 4.120 -0.000 0.000 0.276 356 V C 1.298 177.149 176.094 -0.404 0.000 1.017 356 V CA 0.569 62.606 62.300 -0.437 0.000 1.062 356 V CB -0.822 30.676 31.823 -0.542 0.000 0.997 356 V HN 0.442 nan 8.190 nan 0.000 0.476 357 I N 2.894 123.234 120.570 -0.383 0.000 3.104 357 I HA -0.217 3.953 4.170 -0.000 0.000 0.126 357 I C 0.235 176.324 176.117 -0.045 0.000 0.932 357 I CA 0.778 61.964 61.300 -0.191 0.000 2.771 357 I CB -1.244 36.557 38.000 -0.331 0.000 0.892 357 I HN 0.614 nan 8.210 nan 0.000 0.349 358 A N 5.125 127.933 122.820 -0.019 0.000 2.423 358 A HA 0.927 5.247 4.320 -0.000 0.000 0.304 358 A C -1.762 175.775 177.584 -0.078 0.000 1.104 358 A CA -1.264 50.692 52.037 -0.136 0.000 0.757 358 A CB 1.490 20.348 19.000 -0.237 0.000 1.313 358 A HN 0.322 nan 8.150 nan 0.000 0.423 359 P HA 0.114 nan 4.420 nan 0.000 0.227 359 P C 0.014 177.254 177.300 -0.101 0.000 1.161 359 P CA 0.866 63.886 63.100 -0.134 0.000 0.788 359 P CB 0.158 31.695 31.700 -0.272 0.000 0.822 360 I N 0.114 120.574 120.570 -0.184 0.000 2.404 360 I HA 0.278 4.448 4.170 -0.000 0.000 0.293 360 I C -0.369 175.499 176.117 -0.416 0.000 0.992 360 I CA -0.973 60.181 61.300 -0.243 0.000 1.149 360 I CB 2.415 40.347 38.000 -0.114 0.000 1.315 360 I HN -0.362 nan 8.210 nan 0.000 0.446 361 V N 4.052 123.546 119.914 -0.699 0.000 2.656 361 V HA 0.517 4.637 4.120 -0.000 0.000 0.307 361 V C 0.005 175.774 176.094 -0.542 0.000 1.051 361 V CA -0.589 61.279 62.300 -0.719 0.000 0.893 361 V CB 2.264 33.430 31.823 -1.095 0.000 0.999 361 V HN 0.843 nan 8.190 nan 0.000 0.426 362 T N -0.227 114.181 114.554 -0.242 0.000 2.895 362 T HA 0.504 4.853 4.350 -0.000 0.000 0.283 362 T C 0.580 175.297 174.700 0.027 0.000 1.014 362 T CA -0.439 61.620 62.100 -0.067 0.000 1.037 362 T CB 2.285 71.119 68.868 -0.056 0.000 1.006 362 T HN 0.538 nan 8.240 nan 0.000 0.468 363 E N 1.215 121.483 120.200 0.114 0.000 2.072 363 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 363 E C 0.612 177.242 176.600 0.049 0.000 0.985 363 E CA 0.883 57.361 56.400 0.130 0.000 0.801 363 E CB -0.055 29.717 29.700 0.120 0.000 0.750 363 E HN 0.748 nan 8.360 nan 0.000 0.452 364 R N 0.783 121.295 120.500 0.020 0.000 1.272 364 R HA -0.125 4.215 4.340 -0.000 0.000 0.419 364 R C -1.960 174.342 176.300 0.003 0.000 1.318 364 R CA 1.004 57.105 56.100 0.001 0.000 1.012 364 R CB -2.072 28.222 30.300 -0.009 0.000 3.123 364 R HN 0.509 nan 8.270 nan 0.000 0.502 365 N N 3.513 122.212 118.700 -0.002 0.000 2.726 365 N HA 0.436 5.176 4.740 -0.000 0.000 0.253 365 N C -0.018 175.487 175.510 -0.009 0.000 1.530 365 N CA -0.148 52.898 53.050 -0.007 0.000 0.772 365 N CB 1.887 40.369 38.487 -0.009 0.000 1.220 365 N HN 0.972 nan 8.380 nan 0.000 0.508 366 G N -0.616 108.181 108.800 -0.005 0.000 2.375 366 G HA2 0.265 4.225 3.960 -0.000 0.000 0.663 366 G HA3 0.265 4.225 3.960 -0.000 0.000 0.663 366 G C -0.556 174.345 174.900 0.002 0.000 1.391 366 G CA -0.462 44.640 45.100 0.004 0.000 0.949 366 G HN 0.542 nan 8.290 nan 0.000 0.646 367 G N -0.450 108.358 108.800 0.015 0.000 3.310 367 G HA2 1.026 4.986 3.960 -0.000 0.000 0.176 367 G HA3 1.026 4.986 3.960 -0.000 0.000 0.176 367 G C 0.712 175.633 174.900 0.036 0.000 1.307 367 G CA 1.303 46.427 45.100 0.039 0.000 0.935 367 G HN 2.781 nan 8.290 nan 0.000 0.628 368 A N -2.596 120.257 122.820 0.054 0.000 2.435 368 A HA 0.481 4.801 4.320 -0.000 0.000 0.686 368 A C -0.067 177.601 177.584 0.140 0.000 0.138 368 A CA 0.398 52.504 52.037 0.115 0.000 0.024 368 A CB -1.333 17.753 19.000 0.143 0.000 3.974 368 A HN 2.684 nan 8.150 nan 0.000 0.548 369 A N 2.761 125.709 122.820 0.213 0.000 2.547 369 A HA 0.726 5.046 4.320 -0.000 0.000 0.300 369 A C -0.749 176.957 177.584 0.203 0.000 1.061 369 A CA 0.320 52.429 52.037 0.119 0.000 0.808 369 A CB 0.663 19.680 19.000 0.029 0.000 1.304 369 A HN 2.528 nan 8.150 nan 0.000 0.393 370 W N 0.848 122.107 121.300 -0.069 0.000 2.959 370 W HA 0.701 5.361 4.660 -0.000 0.000 0.358 370 W C -1.367 175.076 176.519 -0.127 0.000 1.228 370 W CA -1.069 56.217 57.345 -0.099 0.000 1.183 370 W CB 0.712 30.129 29.460 -0.072 0.000 1.467 370 W HN 0.729 nan 8.180 nan 0.000 0.578 371 R N 2.145 122.665 120.500 0.033 0.000 2.255 371 R HA 0.252 4.591 4.340 -0.000 0.000 0.326 371 R C 0.460 176.814 176.300 0.091 0.000 0.986 371 R CA -0.774 55.200 56.100 -0.211 0.000 0.847 371 R CB 2.067 31.956 30.300 -0.684 0.000 1.111 371 R HN 0.308 nan 8.270 nan 0.000 0.452 372 Q N 0.760 120.549 119.800 -0.018 0.000 2.492 372 Q HA -0.022 4.318 4.340 -0.000 0.000 0.238 372 Q C 1.418 177.547 176.000 0.215 0.000 1.045 372 Q CA 0.533 56.450 55.803 0.190 0.000 0.934 372 Q CB 0.787 29.615 28.738 0.150 0.000 1.276 372 Q HN 0.747 nan 8.270 nan 0.000 0.521 373 T N -1.708 113.020 114.554 0.290 0.000 2.699 373 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 373 T C 1.763 176.586 174.700 0.205 0.000 1.036 373 T CA 2.002 64.281 62.100 0.297 0.000 1.147 373 T CB -0.599 68.469 68.868 0.333 0.000 0.862 373 T HN 0.717 nan 8.240 nan 0.000 0.446 374 I N -1.887 118.736 120.570 0.089 0.000 3.241 374 I HA 0.147 4.317 4.170 -0.000 0.000 0.280 374 I C 2.107 178.191 176.117 -0.055 0.000 1.320 374 I CA 0.516 61.784 61.300 -0.052 0.000 1.413 374 I CB -0.869 36.957 38.000 -0.289 0.000 1.060 374 I HN 0.070 nan 8.210 nan 0.000 0.500 375 F N 1.747 121.572 119.950 -0.207 0.000 2.095 375 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 375 F C 2.033 177.682 175.800 -0.252 0.000 1.104 375 F CA 1.810 59.616 58.000 -0.323 0.000 1.232 375 F CB -0.363 38.304 39.000 -0.554 0.000 0.987 375 F HN 0.014 nan 8.300 nan 0.000 0.475 376 Y N -0.041 120.411 120.300 0.254 0.000 2.184 376 Y HA -0.006 4.544 4.550 -0.000 0.000 0.290 376 Y C -0.466 175.342 175.900 -0.153 0.000 1.129 376 Y CA 0.764 58.908 58.100 0.073 0.000 1.144 376 Y CB -2.412 36.115 38.460 0.112 0.000 0.995 376 Y HN 0.086 nan 8.280 nan 0.000 0.513 377 P HA -0.189 nan 4.420 nan 0.000 0.218 377 P C 1.535 178.765 177.300 -0.117 0.000 1.149 377 P CA 1.454 64.210 63.100 -0.573 0.000 0.817 377 P CB -0.234 30.821 31.700 -1.076 0.000 0.785 378 F N -0.503 119.352 119.950 -0.159 0.000 2.113 378 F HA -0.122 4.405 4.527 -0.000 0.000 0.297 378 F C 2.375 178.114 175.800 -0.102 0.000 1.103 378 F CA 1.411 59.360 58.000 -0.085 0.000 1.248 378 F CB -0.603 38.297 39.000 -0.167 0.000 0.999 378 F HN -0.236 nan 8.300 nan 0.000 0.475 379 M N -0.429 119.210 119.600 0.065 0.000 2.082 379 M HA -0.295 4.185 4.480 -0.000 0.000 0.258 379 M C 2.380 178.729 176.300 0.081 0.000 1.069 379 M CA 1.964 57.274 55.300 0.016 0.000 1.102 379 M CB -0.684 31.979 32.600 0.105 0.000 1.336 379 M HN 0.210 nan 8.290 nan 0.000 0.404 380 H N -0.021 119.257 119.070 0.346 0.000 2.319 380 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 380 H C 2.166 177.801 175.328 0.511 0.000 1.092 380 H CA 1.908 58.323 56.048 0.611 0.000 1.302 380 H CB -0.930 29.401 29.762 0.950 0.000 1.373 380 H HN 0.545 nan 8.280 nan 0.000 0.497 381 A N 0.171 123.217 122.820 0.377 0.000 1.877 381 A HA -0.191 4.128 4.320 -0.000 0.000 0.216 381 A C 2.747 179.910 177.584 -0.702 0.000 1.186 381 A CA 2.104 54.079 52.037 -0.102 0.000 0.620 381 A CB -0.885 18.015 19.000 -0.167 0.000 0.822 381 A HN 0.423 nan 8.150 nan 0.000 0.443 382 S N -1.005 114.104 115.700 -0.986 0.000 2.419 382 S HA -0.150 4.320 4.470 -0.000 0.000 0.233 382 S C 2.000 176.190 174.600 -0.683 0.000 1.016 382 S CA 1.854 59.263 58.200 -1.318 0.000 0.974 382 S CB -0.240 62.517 63.200 -0.739 0.000 0.786 382 S HN 0.626 nan 8.310 nan 0.000 0.492 383 K N -1.182 118.963 120.400 -0.426 0.000 2.141 383 K HA 0.060 4.380 4.320 -0.000 0.000 0.202 383 K C 1.387 177.758 176.600 -0.382 0.000 1.045 383 K CA 0.781 56.805 56.287 -0.438 0.000 0.971 383 K CB -0.154 31.975 32.500 -0.619 0.000 0.795 383 K HN 0.451 nan 8.250 nan 0.000 0.459 384 Y N -0.221 120.136 120.300 0.096 0.000 2.503 384 Y HA 0.236 4.786 4.550 -0.000 0.000 0.278 384 Y C 1.525 177.555 175.900 0.216 0.000 1.111 384 Y CA 0.365 58.544 58.100 0.131 0.000 1.270 384 Y CB 0.229 38.740 38.460 0.086 0.000 1.063 384 Y HN 0.075 nan 8.280 nan 0.000 0.548 385 G N 1.361 110.382 108.800 0.368 0.000 3.717 385 G HA2 0.345 4.305 3.960 -0.000 0.000 0.258 385 G HA3 0.345 4.305 3.960 -0.000 0.000 0.258 385 G C -0.052 174.968 174.900 0.201 0.000 1.088 385 G CA -0.410 44.883 45.100 0.321 0.000 1.737 385 G HN 0.105 nan 8.290 nan 0.000 0.648 386 R N 0.183 120.765 120.500 0.137 0.000 2.502 386 R HA 0.655 4.995 4.340 -0.000 0.000 0.300 386 R C 0.325 176.659 176.300 0.057 0.000 0.984 386 R CA 0.150 56.313 56.100 0.104 0.000 0.882 386 R CB 2.133 32.463 30.300 0.049 0.000 1.180 386 R HN 0.504 nan 8.270 nan 0.000 0.444 387 G N 2.920 111.751 108.800 0.051 0.000 2.384 387 G HA2 0.020 3.980 3.960 -0.000 0.000 0.113 387 G HA3 0.020 3.980 3.960 -0.000 0.000 0.113 387 G C -1.597 173.330 174.900 0.046 0.000 1.224 387 G CA -0.800 44.306 45.100 0.010 0.000 1.126 387 G HN 0.288 nan 8.290 nan 0.000 0.461 388 I N 1.696 122.311 120.570 0.075 0.000 2.378 388 I HA 0.536 4.706 4.170 -0.000 0.000 0.291 388 I C 0.381 176.581 176.117 0.139 0.000 0.992 388 I CA -0.975 60.398 61.300 0.121 0.000 1.154 388 I CB 1.121 39.236 38.000 0.193 0.000 1.315 388 I HN 0.265 nan 8.210 nan 0.000 0.448 389 V N 6.768 126.741 119.914 0.098 0.000 2.432 389 V HA 0.231 4.351 4.120 -0.000 0.000 0.271 389 V C 0.174 176.310 176.094 0.070 0.000 1.046 389 V CA -0.470 61.874 62.300 0.075 0.000 0.945 389 V CB 1.293 33.134 31.823 0.029 0.000 0.992 389 V HN 0.334 nan 8.190 nan 0.000 0.471 390 L N 4.338 125.596 121.223 0.058 0.000 2.325 390 L HA 0.410 4.750 4.340 -0.000 0.000 0.279 390 L C 0.438 177.269 176.870 -0.066 0.000 1.054 390 L CA -0.251 54.605 54.840 0.026 0.000 0.804 390 L CB 1.134 43.212 42.059 0.032 0.000 1.200 390 L HN 0.550 nan 8.230 nan 0.000 0.436 391 Q N 4.679 124.374 119.800 -0.174 0.000 2.239 391 Q HA 0.050 4.390 4.340 -0.000 0.000 0.286 391 Q C -2.021 173.812 176.000 -0.279 0.000 1.102 391 Q CA -1.014 54.578 55.803 -0.352 0.000 0.936 391 Q CB 0.443 28.632 28.738 -0.916 0.000 1.127 391 Q HN 0.266 nan 8.270 nan 0.000 0.380 392 P HA 0.045 nan 4.420 nan 0.000 0.268 392 P C -0.478 176.734 177.300 -0.146 0.000 1.485 392 P CA -0.083 62.934 63.100 -0.137 0.000 1.102 392 P CB 0.088 31.727 31.700 -0.102 0.000 1.501 393 V N 5.855 125.680 119.914 -0.149 0.000 2.223 393 V HA 0.103 4.223 4.120 -0.000 0.000 0.249 393 V C 0.974 177.025 176.094 -0.072 0.000 1.233 393 V CA -0.328 61.901 62.300 -0.119 0.000 1.131 393 V CB -1.088 30.666 31.823 -0.116 0.000 1.298 393 V HN 0.386 nan 8.190 nan 0.000 0.498 394 I N 0.338 120.870 120.570 -0.062 0.000 2.359 394 I HA 0.618 4.788 4.170 -0.000 0.000 0.294 394 I C -0.038 176.060 176.117 -0.032 0.000 0.987 394 I CA -0.524 60.750 61.300 -0.043 0.000 1.225 394 I CB 1.339 39.315 38.000 -0.041 0.000 1.366 394 I HN 0.233 nan 8.210 nan 0.000 0.466 395 N N 4.109 122.795 118.700 -0.023 0.000 2.898 395 N HA 0.262 5.002 4.740 -0.000 0.000 0.245 395 N C -1.107 174.397 175.510 -0.010 0.000 1.185 395 N CA -0.087 52.954 53.050 -0.015 0.000 0.879 395 N CB 1.012 39.492 38.487 -0.012 0.000 1.157 395 N HN 0.735 nan 8.380 nan 0.000 0.503 396 S N 2.340 118.034 115.700 -0.010 0.000 2.549 396 S HA 0.664 5.134 4.470 -0.000 0.000 0.297 396 S C -2.429 172.172 174.600 0.003 0.000 1.115 396 S CA -1.365 56.834 58.200 -0.002 0.000 1.059 396 S CB 0.549 63.746 63.200 -0.005 0.000 1.046 396 S HN 0.308 nan 8.310 nan 0.000 0.506 397 P HA 0.244 nan 4.420 nan 0.000 0.269 397 P C -1.076 176.236 177.300 0.021 0.000 1.217 397 P CA -0.095 63.022 63.100 0.027 0.000 0.783 397 P CB 0.312 32.041 31.700 0.047 0.000 0.898 398 L N 1.974 123.206 121.223 0.015 0.000 2.322 398 L HA 0.607 4.947 4.340 -0.000 0.000 0.269 398 L C 0.478 177.370 176.870 0.036 0.000 1.012 398 L CA -0.790 54.029 54.840 -0.035 0.000 0.815 398 L CB 1.465 43.495 42.059 -0.047 0.000 1.295 398 L HN 0.591 nan 8.230 nan 0.000 0.438 399 H N -1.728 117.356 119.070 0.025 0.000 2.980 399 H HA 0.518 5.074 4.556 -0.000 0.000 0.367 399 H C -1.862 173.490 175.328 0.039 0.000 1.206 399 H CA -0.978 55.090 56.048 0.035 0.000 1.126 399 H CB 2.228 32.013 29.762 0.039 0.000 1.838 399 H HN 0.394 nan 8.280 nan 0.000 0.552 400 D N 1.266 121.793 120.400 0.212 0.000 2.277 400 D HA 0.354 4.994 4.640 -0.000 0.000 0.250 400 D C 0.504 176.956 176.300 0.254 0.000 1.032 400 D CA 0.077 54.177 54.000 0.166 0.000 0.947 400 D CB 2.183 43.046 40.800 0.105 0.000 1.159 400 D HN 0.748 nan 8.370 nan 0.000 0.460 401 T N -3.456 111.221 114.554 0.206 0.000 2.762 401 T HA 0.355 4.705 4.350 -0.000 0.000 0.272 401 T C 1.253 176.026 174.700 0.121 0.000 0.982 401 T CA -0.214 61.997 62.100 0.185 0.000 1.013 401 T CB 0.752 69.755 68.868 0.224 0.000 1.309 401 T HN 0.186 nan 8.240 nan 0.000 0.572 402 S N 0.046 115.806 115.700 0.101 0.000 2.402 402 S HA -0.009 4.461 4.470 -0.000 0.000 0.229 402 S C 1.280 175.890 174.600 0.017 0.000 1.021 402 S CA 0.655 58.888 58.200 0.056 0.000 0.974 402 S CB -0.548 62.682 63.200 0.049 0.000 0.800 402 S HN 0.736 nan 8.310 nan 0.000 0.484 403 K N -0.270 120.129 120.400 -0.002 0.000 2.520 403 K HA 0.304 4.624 4.320 -0.000 0.000 0.206 403 K C -0.932 175.440 176.600 -0.379 0.000 1.122 403 K CA -0.139 56.051 56.287 -0.163 0.000 1.045 403 K CB 0.744 33.122 32.500 -0.204 0.000 0.932 403 K HN 0.452 nan 8.250 nan 0.000 0.571 404 H N -0.517 118.567 119.070 0.024 0.000 2.806 404 H HA 0.256 4.812 4.556 -0.000 0.000 0.367 404 H C -1.042 174.293 175.328 0.012 0.000 1.136 404 H CA -0.567 55.488 56.048 0.012 0.000 1.178 404 H CB 1.970 31.732 29.762 0.000 0.000 1.718 404 H HN -0.214 nan 8.280 nan 0.000 0.540 405 E N 0.750 121.019 120.200 0.114 0.000 2.221 405 E HA 0.178 4.528 4.350 -0.000 0.000 0.268 405 E C -0.756 175.857 176.600 0.021 0.000 0.933 405 E CA -0.982 55.453 56.400 0.057 0.000 0.809 405 E CB 1.381 31.103 29.700 0.037 0.000 1.190 405 E HN 0.854 nan 8.360 nan 0.000 0.406 406 D N -0.176 120.217 120.400 -0.012 0.000 2.803 406 D HA -0.147 4.493 4.640 -0.000 0.000 0.233 406 D C -0.624 175.607 176.300 -0.115 0.000 1.182 406 D CA 0.484 54.454 54.000 -0.050 0.000 0.726 406 D CB -1.135 39.653 40.800 -0.021 0.000 0.987 406 D HN 0.176 nan 8.370 nan 0.000 0.412 407 V N 1.445 121.211 119.914 -0.247 0.000 2.383 407 V HA 0.239 4.359 4.120 -0.000 0.000 0.275 407 V C 1.233 177.043 176.094 -0.473 0.000 1.036 407 V CA -0.534 61.539 62.300 -0.379 0.000 0.889 407 V CB 1.659 33.197 31.823 -0.474 0.000 0.985 407 V HN 0.411 nan 8.190 nan 0.000 0.459 408 T N 0.494 114.906 114.554 -0.237 0.000 2.902 408 T HA 0.039 4.389 4.350 -0.000 0.000 0.301 408 T C 0.666 175.321 174.700 -0.075 0.000 1.012 408 T CA -0.413 61.608 62.100 -0.131 0.000 1.151 408 T CB 0.550 69.376 68.868 -0.069 0.000 0.946 408 T HN 0.626 nan 8.240 nan 0.000 0.542 409 D N 1.749 122.165 120.400 0.027 0.000 2.178 409 D HA 0.064 4.704 4.640 -0.000 0.000 0.202 409 D C 0.245 176.596 176.300 0.086 0.000 0.974 409 D CA 0.911 55.002 54.000 0.153 0.000 0.841 409 D CB -0.102 40.794 40.800 0.159 0.000 0.953 409 D HN 0.539 nan 8.370 nan 0.000 0.478 410 I N 0.608 121.202 120.570 0.040 0.000 2.382 410 I HA 0.189 4.359 4.170 -0.000 0.000 0.286 410 I C -0.367 175.753 176.117 0.005 0.000 1.002 410 I CA -0.780 60.535 61.300 0.025 0.000 1.135 410 I CB 2.057 40.066 38.000 0.015 0.000 1.288 410 I HN -0.343 nan 8.210 nan 0.000 0.448 411 E N 4.328 124.534 120.200 0.010 0.000 2.133 411 E HA 0.715 5.065 4.350 -0.000 0.000 0.274 411 E C -1.005 175.597 176.600 0.003 0.000 0.930 411 E CA -0.121 56.278 56.400 -0.001 0.000 0.770 411 E CB 1.309 31.008 29.700 -0.001 0.000 1.104 411 E HN 0.466 nan 8.360 nan 0.000 0.403 412 S N 2.808 118.502 115.700 -0.011 0.000 2.607 412 S HA 0.828 5.297 4.470 -0.000 0.000 0.273 412 S C -1.904 172.690 174.600 -0.010 0.000 1.148 412 S CA -0.630 57.564 58.200 -0.010 0.000 0.833 412 S CB 1.515 64.698 63.200 -0.029 0.000 1.130 412 S HN 0.398 nan 8.310 nan 0.000 0.470 413 V N 1.547 121.472 119.914 0.018 0.000 2.950 413 V HA 0.787 4.907 4.120 -0.000 0.000 0.295 413 V C -1.081 175.062 176.094 0.081 0.000 1.297 413 V CA 0.063 62.376 62.300 0.022 0.000 0.962 413 V CB 1.589 33.414 31.823 0.005 0.000 1.081 413 V HN 1.389 nan 8.190 nan 0.000 0.432 414 A N 6.275 129.128 122.820 0.055 0.000 2.317 414 A HA 0.926 5.246 4.320 -0.000 0.000 0.327 414 A C -0.768 176.891 177.584 0.125 0.000 1.178 414 A CA -0.408 51.675 52.037 0.077 0.000 0.817 414 A CB 1.140 20.158 19.000 0.031 0.000 1.189 414 A HN 1.843 nan 8.150 nan 0.000 0.489 415 I N 0.184 120.861 120.570 0.179 0.000 2.465 415 I HA 0.682 4.851 4.170 -0.000 0.000 0.291 415 I C -1.157 175.086 176.117 0.211 0.000 1.014 415 I CA -0.764 60.653 61.300 0.195 0.000 1.093 415 I CB 1.584 39.713 38.000 0.215 0.000 1.267 415 I HN 0.566 nan 8.210 nan 0.000 0.431 416 Y N 7.240 127.586 120.300 0.077 0.000 2.334 416 Y HA 0.591 5.141 4.550 -0.000 0.000 0.336 416 Y C -1.171 174.768 175.900 0.065 0.000 0.960 416 Y CA -0.651 57.491 58.100 0.071 0.000 1.164 416 Y CB 0.842 39.346 38.460 0.073 0.000 1.155 416 Y HN 0.838 nan 8.280 nan 0.000 0.478 417 N N 4.445 122.899 118.700 -0.409 0.000 2.296 417 N HA 0.591 5.331 4.740 -0.000 0.000 0.294 417 N C -0.299 174.909 175.510 -0.503 0.000 1.033 417 N CA 0.995 53.784 53.050 -0.435 0.000 0.839 417 N CB 2.008 40.400 38.487 -0.159 0.000 1.395 417 N HN 1.024 nan 8.380 nan 0.000 0.479 418 E N 2.140 122.045 120.200 -0.492 0.000 2.188 418 E HA 0.077 4.427 4.350 -0.000 0.000 0.276 418 E C 0.145 176.624 176.600 -0.201 0.000 1.072 418 E CA 0.582 56.763 56.400 -0.364 0.000 2.022 418 E CB -0.409 nan 29.700 nan 0.000 2.973 418 E HN 0.580 nan 8.360 nan 0.000 1.080 419 E N -0.836 119.292 120.200 -0.120 0.000 7.563 419 E HA -0.190 4.159 4.350 -0.000 0.000 0.162 419 E C 0.356 176.859 176.600 -0.162 0.000 1.472 419 E CA 1.931 58.260 56.400 -0.119 0.000 2.554 419 E CB -0.364 29.271 29.700 -0.108 0.000 1.647 419 E HN 0.911 nan 8.360 nan 0.000 0.440 420 K N 0.350 120.659 120.400 -0.153 0.000 2.586 420 K HA 0.349 4.669 4.320 -0.000 0.000 0.198 420 K C -0.145 176.377 176.600 -0.131 0.000 1.170 420 K CA 0.011 56.230 56.287 -0.113 0.000 1.069 420 K CB 0.796 33.244 32.500 -0.087 0.000 0.944 420 K HN 0.278 nan 8.250 nan 0.000 0.572 421 E N 2.084 122.163 120.200 -0.202 0.000 3.303 421 E HA 0.156 4.506 4.350 -0.000 0.000 0.215 421 E C -1.329 175.070 176.600 -0.336 0.000 1.181 421 E CA -0.195 56.058 56.400 -0.245 0.000 0.998 421 E CB 0.759 30.304 29.700 -0.259 0.000 1.312 421 E HN 0.278 nan 8.360 nan 0.000 0.412 422 E N 0.085 120.177 120.200 -0.181 0.000 2.235 422 E HA 0.559 4.909 4.350 -0.000 0.000 0.265 422 E C -0.902 175.749 176.600 0.085 0.000 0.940 422 E CA -1.118 55.226 56.400 -0.094 0.000 0.819 422 E CB 2.630 32.282 29.700 -0.081 0.000 1.206 422 E HN -0.017 nan 8.360 nan 0.000 0.409 423 V N 1.460 121.454 119.914 0.132 0.000 2.531 423 V HA 0.322 4.442 4.120 -0.000 0.000 0.301 423 V C -0.633 175.457 176.094 -0.008 0.000 1.034 423 V CA -0.736 61.653 62.300 0.149 0.000 0.865 423 V CB 1.987 33.940 31.823 0.217 0.000 0.995 423 V HN 0.685 nan 8.190 nan 0.000 0.424 424 T N 6.116 120.647 114.554 -0.038 0.000 2.772 424 T HA 0.599 4.949 4.350 -0.000 0.000 0.288 424 T C -0.184 174.364 174.700 -0.253 0.000 0.994 424 T CA -0.111 61.851 62.100 -0.229 0.000 0.951 424 T CB 0.833 69.539 68.868 -0.270 0.000 0.933 424 T HN 0.400 nan 8.240 nan 0.000 0.447 425 I N 4.165 124.523 120.570 -0.353 0.000 2.297 425 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 425 I C -0.562 175.271 176.117 -0.473 0.000 1.033 425 I CA -0.562 60.569 61.300 -0.282 0.000 1.253 425 I CB 0.425 38.295 38.000 -0.216 0.000 1.396 425 I HN 0.518 nan 8.210 nan 0.000 0.476 426 F N 5.486 125.292 119.950 -0.240 0.000 2.404 426 F HA 0.645 5.172 4.527 -0.000 0.000 0.345 426 F C 0.563 176.173 175.800 -0.316 0.000 1.110 426 F CA -0.332 57.440 58.000 -0.380 0.000 1.130 426 F CB 1.315 40.149 39.000 -0.276 0.000 1.129 426 F HN 0.429 nan 8.300 nan 0.000 0.500 427 A N 2.871 125.542 122.820 -0.248 0.000 2.488 427 A HA 0.771 5.091 4.320 -0.000 0.000 0.295 427 A C -1.595 175.934 177.584 -0.093 0.000 1.045 427 A CA -0.646 51.313 52.037 -0.131 0.000 0.703 427 A CB 1.142 20.069 19.000 -0.122 0.000 1.271 427 A HN 0.489 nan 8.150 nan 0.000 0.400 428 V N 1.596 121.525 119.914 0.026 0.000 2.815 428 V HA 0.503 4.623 4.120 -0.000 0.000 0.314 428 V C 0.175 176.317 176.094 0.080 0.000 1.064 428 V CA -0.777 61.588 62.300 0.110 0.000 0.952 428 V CB 2.132 34.069 31.823 0.191 0.000 1.020 428 V HN 0.920 nan 8.190 nan 0.000 0.439 429 N N 2.108 120.867 118.700 0.098 0.000 2.696 429 N HA 0.396 5.136 4.740 -0.000 0.000 0.246 429 N C -0.458 175.093 175.510 0.069 0.000 1.057 429 N CA -0.767 52.331 53.050 0.080 0.000 0.867 429 N CB 0.574 39.111 38.487 0.082 0.000 1.141 429 N HN 0.553 nan 8.380 nan 0.000 0.517 430 R N 1.852 122.394 120.500 0.069 0.000 2.643 430 R HA 0.135 4.475 4.340 -0.000 0.000 0.270 430 R C 0.054 176.361 176.300 0.010 0.000 1.061 430 R CA -0.388 55.743 56.100 0.052 0.000 1.107 430 R CB 0.106 30.484 30.300 0.130 0.000 0.999 430 R HN 0.700 nan 8.270 nan 0.000 0.460 431 N N 1.960 120.565 118.700 -0.160 0.000 2.371 431 N HA -0.225 4.515 4.740 -0.000 0.000 0.286 431 N C -0.777 174.678 175.510 -0.092 0.000 1.438 431 N CA 0.737 53.643 53.050 -0.239 0.000 0.640 431 N CB -0.593 37.735 38.487 -0.265 0.000 0.914 431 N HN 0.868 nan 8.380 nan 0.000 0.495 432 I N 1.465 121.973 120.570 -0.104 0.000 4.803 432 I HA -0.273 3.897 4.170 -0.000 0.000 0.126 432 I C -1.146 174.617 176.117 -0.590 0.000 1.178 432 I CA 1.496 62.614 61.300 -0.304 0.000 2.663 432 I CB -0.693 37.138 38.000 -0.282 0.000 1.913 432 I HN 0.593 nan 8.210 nan 0.000 0.326 433 H N 5.045 124.099 119.070 -0.026 0.000 2.429 433 H HA 0.728 5.284 4.556 -0.000 0.000 0.237 433 H C -0.508 174.828 175.328 0.015 0.000 1.378 433 H CA -0.441 55.612 56.048 0.009 0.000 1.170 433 H CB 0.258 30.026 29.762 0.011 0.000 1.671 433 H HN 0.714 nan 8.280 nan 0.000 0.541 434 E N 0.841 121.091 120.200 0.084 0.000 2.331 434 E HA 0.252 4.602 4.350 -0.000 0.000 0.275 434 E C -1.244 175.388 176.600 0.054 0.000 0.895 434 E CA -1.085 55.357 56.400 0.070 0.000 0.753 434 E CB 1.888 31.627 29.700 0.066 0.000 1.216 434 E HN 0.216 nan 8.360 nan 0.000 0.434 435 D N 3.227 123.656 120.400 0.049 0.000 2.313 435 D HA 0.210 4.850 4.640 -0.000 0.000 0.239 435 D C -0.038 176.285 176.300 0.038 0.000 1.142 435 D CA -0.386 53.639 54.000 0.042 0.000 0.847 435 D CB 0.718 41.539 40.800 0.034 0.000 1.082 435 D HN 0.295 nan 8.370 nan 0.000 0.480 436 I N -0.305 120.288 120.570 0.040 0.000 2.707 436 I HA 0.613 4.783 4.170 -0.000 0.000 0.309 436 I C -0.800 175.335 176.117 0.030 0.000 1.001 436 I CA -1.112 60.210 61.300 0.035 0.000 1.129 436 I CB 1.597 39.621 38.000 0.039 0.000 1.308 436 I HN 0.092 nan 8.210 nan 0.000 0.466 437 V N 6.070 125.999 119.914 0.025 0.000 2.384 437 V HA 0.445 4.565 4.120 -0.000 0.000 0.287 437 V C -0.836 175.269 176.094 0.018 0.000 1.020 437 V CA -0.695 61.618 62.300 0.022 0.000 0.850 437 V CB 1.339 33.172 31.823 0.017 0.000 0.987 437 V HN 0.685 nan 8.190 nan 0.000 0.436 438 L N 8.385 129.618 121.223 0.018 0.000 2.255 438 L HA 0.553 4.893 4.340 -0.000 0.000 0.289 438 L C -0.367 176.507 176.870 0.007 0.000 1.046 438 L CA 0.230 55.075 54.840 0.008 0.000 0.816 438 L CB 1.388 43.446 42.059 -0.000 0.000 1.197 438 L HN 0.505 nan 8.230 nan 0.000 0.427 439 V N 4.234 124.149 119.914 0.002 0.000 2.432 439 V HA 0.374 4.494 4.120 -0.000 0.000 0.271 439 V C 0.379 176.470 176.094 -0.005 0.000 1.046 439 V CA -0.225 62.074 62.300 -0.001 0.000 0.945 439 V CB 0.819 32.637 31.823 -0.008 0.000 0.992 439 V HN 0.858 nan 8.190 nan 0.000 0.471 440 S N 3.211 118.913 115.700 0.002 0.000 2.594 440 S HA 0.230 4.700 4.470 -0.000 0.000 0.322 440 S C -0.280 174.322 174.600 0.003 0.000 1.085 440 S CA -0.570 57.631 58.200 0.002 0.000 1.116 440 S CB 0.710 63.915 63.200 0.009 0.000 0.979 440 S HN 0.905 nan 8.310 nan 0.000 0.465 441 D N 3.044 123.436 120.400 -0.013 0.000 2.383 441 D HA 0.108 4.748 4.640 -0.000 0.000 0.245 441 D C -0.272 176.018 176.300 -0.016 0.000 1.263 441 D CA 0.060 54.046 54.000 -0.023 0.000 0.936 441 D CB 0.496 41.280 40.800 -0.027 0.000 1.053 441 D HN 0.211 nan 8.370 nan 0.000 0.507 442 V N 4.794 124.705 119.914 -0.004 0.000 2.408 442 V HA 0.414 4.534 4.120 -0.000 0.000 0.267 442 V C 1.574 177.645 176.094 -0.038 0.000 1.047 442 V CA 0.406 62.704 62.300 -0.004 0.000 0.937 442 V CB 0.515 32.371 31.823 0.055 0.000 0.999 442 V HN 0.719 nan 8.190 nan 0.000 0.472 443 R N 4.958 125.430 120.500 -0.046 0.000 2.062 443 R HA 0.060 4.400 4.340 -0.000 0.000 0.231 443 R C 1.681 177.940 176.300 -0.069 0.000 1.136 443 R CA 1.759 57.829 56.100 -0.050 0.000 0.948 443 R CB -1.442 28.835 30.300 -0.038 0.000 0.845 443 R HN 0.945 nan 8.270 nan 0.000 0.430 444 G N -0.626 108.117 108.800 -0.094 0.000 2.948 444 G HA2 0.209 4.169 3.960 -0.000 0.000 0.174 444 G HA3 0.209 4.169 3.960 -0.000 0.000 0.174 444 G C 1.063 175.878 174.900 -0.141 0.000 1.839 444 G CA 0.679 45.709 45.100 -0.116 0.000 0.908 444 G HN 0.396 nan 8.290 nan 0.000 0.419 445 M N 0.265 119.721 119.600 -0.240 0.000 2.356 445 M HA 0.371 4.851 4.480 -0.000 0.000 0.262 445 M C -0.009 176.112 176.300 -0.297 0.000 1.097 445 M CA -0.524 54.596 55.300 -0.300 0.000 0.991 445 M CB -0.886 31.480 32.600 -0.390 0.000 1.450 445 M HN 0.383 nan 8.290 nan 0.000 0.495 446 K N 2.620 122.882 120.400 -0.230 0.000 5.422 446 K HA -0.121 4.199 4.320 -0.000 0.000 0.441 446 K C -1.300 175.296 176.600 -0.007 0.000 1.132 446 K CA 0.922 57.157 56.287 -0.086 0.000 1.304 446 K CB -1.867 30.634 32.500 0.001 0.000 1.710 446 K HN 0.617 nan 8.250 nan 0.000 0.405 447 D N 1.193 121.585 120.400 -0.012 0.000 3.118 447 D HA 0.089 4.729 4.640 -0.000 0.000 0.286 447 D C -0.586 175.722 176.300 0.013 0.000 1.255 447 D CA -0.513 53.430 54.000 -0.094 0.000 0.748 447 D CB -0.344 40.448 40.800 -0.013 0.000 1.332 447 D HN 0.293 nan 8.370 nan 0.000 0.575 448 Y N -0.362 120.006 120.300 0.115 0.000 2.457 448 Y HA 0.620 5.170 4.550 -0.000 0.000 0.333 448 Y C 1.225 177.163 175.900 0.063 0.000 1.119 448 Y CA -1.625 56.522 58.100 0.078 0.000 1.143 448 Y CB 0.790 39.266 38.460 0.027 0.000 1.230 448 Y HN 0.026 nan 8.280 nan 0.000 0.469 449 R N 1.573 122.203 120.500 0.217 0.000 2.893 449 R HA 0.291 4.631 4.340 -0.000 0.000 0.279 449 R C -0.872 175.308 176.300 -0.200 0.000 1.076 449 R CA -0.713 55.426 56.100 0.065 0.000 1.203 449 R CB 0.155 30.496 30.300 0.067 0.000 1.137 449 R HN 0.823 nan 8.270 nan 0.000 0.541 450 L N 1.638 122.688 121.223 -0.287 0.000 2.276 450 L HA 0.205 4.545 4.340 -0.000 0.000 0.286 450 L C 0.372 177.147 176.870 -0.158 0.000 1.061 450 L CA -0.077 54.561 54.840 -0.337 0.000 0.807 450 L CB 1.197 43.064 42.059 -0.320 0.000 1.177 450 L HN 0.787 nan 8.230 nan 0.000 0.429 451 L N 2.539 123.666 121.223 -0.160 0.000 2.130 451 L HA 0.370 4.710 4.340 -0.000 0.000 0.200 451 L C 0.542 177.352 176.870 -0.099 0.000 1.075 451 L CA 0.372 55.145 54.840 -0.112 0.000 0.768 451 L CB 0.002 41.990 42.059 -0.118 0.000 0.933 451 L HN 0.752 nan 8.230 nan 0.000 0.451 452 E N -1.195 118.926 120.200 -0.131 0.000 2.422 452 E HA 0.134 4.484 4.350 -0.000 0.000 0.289 452 E C -1.499 175.020 176.600 -0.135 0.000 0.985 452 E CA -0.521 55.811 56.400 -0.114 0.000 0.812 452 E CB 1.460 31.078 29.700 -0.137 0.000 1.226 452 E HN 0.169 nan 8.360 nan 0.000 0.419 453 H N 5.147 124.112 119.070 -0.176 0.000 2.718 453 H HA 0.421 4.977 4.556 -0.000 0.000 0.295 453 H C -0.698 174.517 175.328 -0.188 0.000 1.051 453 H CA -0.642 55.289 56.048 -0.195 0.000 1.260 453 H CB 0.461 30.139 29.762 -0.140 0.000 1.403 453 H HN 0.327 nan 8.280 nan 0.000 0.488 454 I N 5.776 126.300 120.570 -0.075 0.000 2.325 454 I HA 0.154 4.324 4.170 -0.000 0.000 0.291 454 I C -0.184 175.950 176.117 0.029 0.000 1.019 454 I CA -0.447 60.808 61.300 -0.076 0.000 1.302 454 I CB 1.243 39.072 38.000 -0.285 0.000 1.401 454 I HN 0.295 nan 8.210 nan 0.000 0.485 455 V N 7.810 127.787 119.914 0.104 0.000 2.994 455 V HA 0.578 4.698 4.120 -0.000 0.000 0.318 455 V C -0.975 175.259 176.094 0.234 0.000 1.085 455 V CA -0.720 61.668 62.300 0.147 0.000 0.998 455 V CB 2.429 34.282 31.823 0.049 0.000 1.063 455 V HN 0.508 nan 8.190 nan 0.000 0.447 456 L N 4.776 126.208 121.223 0.348 0.000 2.504 456 L HA 0.590 4.930 4.340 -0.000 0.000 0.265 456 L C -0.455 176.659 176.870 0.406 0.000 0.975 456 L CA 0.189 55.276 54.840 0.411 0.000 0.864 456 L CB 1.388 43.857 42.059 0.683 0.000 1.212 456 L HN 0.904 nan 8.230 nan 0.000 0.416 457 E N 2.342 122.582 120.200 0.066 0.000 2.446 457 E HA 0.727 5.077 4.350 -0.000 0.000 0.269 457 E C -1.303 175.002 176.600 -0.491 0.000 0.977 457 E CA -1.216 55.111 56.400 -0.123 0.000 0.854 457 E CB 2.390 32.107 29.700 0.029 0.000 1.545 457 E HN 0.462 nan 8.360 nan 0.000 0.448 458 H N -1.100 117.672 119.070 -0.497 0.000 6.141 458 H HA 0.221 4.777 4.556 -0.000 0.000 0.872 458 H C -0.833 174.392 175.328 -0.171 0.000 1.983 458 H CA 0.913 56.678 56.048 -0.473 0.000 1.420 458 H CB -0.434 28.857 29.762 -0.785 0.000 4.595 458 H HN 1.104 nan 8.280 nan 0.000 0.670 459 Q N 2.880 122.749 119.800 0.114 0.000 2.494 459 Q HA -0.208 4.132 4.340 -0.000 0.000 0.272 459 Q C 0.291 176.492 176.000 0.335 0.000 1.145 459 Q CA 2.203 58.077 55.803 0.118 0.000 0.943 459 Q CB -2.439 26.177 28.738 -0.203 0.000 1.338 459 Q HN 1.513 nan 8.270 nan 0.000 0.492 460 D N -2.999 117.555 120.400 0.257 0.000 4.847 460 D HA 0.098 4.738 4.640 -0.000 0.000 0.237 460 D C 0.547 176.921 176.300 0.124 0.000 1.164 460 D CA 1.547 55.672 54.000 0.209 0.000 1.196 460 D CB -1.170 39.721 40.800 0.152 0.000 0.717 460 D HN 2.095 nan 8.370 nan 0.000 0.348 461 L N 2.358 123.720 121.223 0.232 0.000 1.978 461 L HA -0.193 4.147 4.340 -0.000 0.000 0.494 461 L C 0.973 178.002 176.870 0.265 0.000 0.718 461 L CA 2.085 57.165 54.840 0.400 0.000 3.193 461 L CB -1.240 41.002 42.059 0.306 0.000 0.700 461 L HN 0.551 nan 8.230 nan 0.000 0.762 462 K N 0.177 120.678 120.400 0.169 0.000 2.358 462 K HA 0.401 4.720 4.320 -0.000 0.000 0.200 462 K C 0.592 177.245 176.600 0.089 0.000 1.030 462 K CA -0.333 56.038 56.287 0.140 0.000 1.097 462 K CB 0.666 33.233 32.500 0.113 0.000 0.862 462 K HN 0.217 nan 8.250 nan 0.000 0.534 463 I N 3.119 123.709 120.570 0.034 0.000 2.754 463 I HA -0.015 4.155 4.170 -0.000 0.000 0.285 463 I C 0.433 176.553 176.117 0.005 0.000 1.166 463 I CA 0.341 61.603 61.300 -0.064 0.000 1.417 463 I CB 0.445 38.240 38.000 -0.343 0.000 1.382 463 I HN 0.222 nan 8.210 nan 0.000 0.588 464 R N 4.419 124.917 120.500 -0.004 0.000 2.808 464 R HA 0.559 4.899 4.340 -0.000 0.000 0.272 464 R C -0.961 175.361 176.300 0.038 0.000 0.995 464 R CA -1.009 55.119 56.100 0.047 0.000 0.917 464 R CB 1.019 31.323 30.300 0.006 0.000 1.217 464 R HN 0.371 nan 8.270 nan 0.000 0.471 465 N N 0.135 118.906 118.700 0.117 0.000 2.434 465 N HA 0.453 5.193 4.740 -0.000 0.000 0.266 465 N C -0.568 174.784 175.510 -0.263 0.000 1.223 465 N CA -0.346 52.744 53.050 0.067 0.000 0.972 465 N CB 1.447 40.111 38.487 0.294 0.000 1.207 465 N HN 0.799 nan 8.380 nan 0.000 0.525 466 S N -2.484 112.834 115.700 -0.636 0.000 2.727 466 S HA 0.227 4.697 4.470 -0.000 0.000 0.278 466 S C 0.382 174.145 174.600 -1.395 0.000 1.186 466 S CA -0.711 56.682 58.200 -1.344 0.000 0.836 466 S CB 0.581 63.375 63.200 -0.676 0.000 1.186 466 S HN 0.137 nan 8.310 nan 0.000 0.499 467 V N 1.511 120.600 119.914 -1.375 0.000 2.626 467 V HA -0.048 4.072 4.120 -0.000 0.000 0.252 467 V C 0.915 176.792 176.094 -0.362 0.000 1.067 467 V CA 2.053 63.874 62.300 -0.798 0.000 1.081 467 V CB -1.022 30.534 31.823 -0.445 0.000 0.686 467 V HN 0.789 nan 8.190 nan 0.000 0.468 468 N N -0.052 118.454 118.700 -0.323 0.000 2.268 468 N HA 0.157 4.897 4.740 -0.000 0.000 0.204 468 N C 0.714 176.126 175.510 -0.162 0.000 1.124 468 N CA 0.747 53.684 53.050 -0.188 0.000 0.838 468 N CB 0.877 39.277 38.487 -0.145 0.000 0.994 468 N HN 0.540 nan 8.380 nan 0.000 0.489 469 G N 0.673 109.345 108.800 -0.213 0.000 3.374 469 G HA2 0.165 4.125 3.960 -0.000 0.000 0.200 469 G HA3 0.165 4.125 3.960 -0.000 0.000 0.200 469 G C -0.510 174.378 174.900 -0.020 0.000 1.801 469 G CA -0.339 44.683 45.100 -0.131 0.000 0.842 469 G HN 0.187 nan 8.290 nan 0.000 0.688 470 E N -0.360 119.875 120.200 0.058 0.000 2.484 470 E HA -0.161 4.189 4.350 -0.000 0.000 0.181 470 E C 0.137 176.925 176.600 0.313 0.000 1.458 470 E CA 0.529 57.053 56.400 0.206 0.000 0.667 470 E CB -0.700 29.099 29.700 0.164 0.000 1.125 470 E HN 0.539 nan 8.360 nan 0.000 0.384 471 E N 0.052 120.408 120.200 0.260 0.000 2.472 471 E HA 0.087 4.437 4.350 -0.000 0.000 0.196 471 E C -0.179 176.554 176.600 0.222 0.000 1.033 471 E CA 0.347 56.900 56.400 0.255 0.000 0.886 471 E CB 0.851 30.619 29.700 0.114 0.000 0.944 471 E HN 0.163 nan 8.360 nan 0.000 0.492 472 V N 2.368 122.447 119.914 0.275 0.000 2.380 472 V HA 0.384 4.504 4.120 -0.000 0.000 0.286 472 V C -1.178 175.154 176.094 0.396 0.000 1.015 472 V CA -0.892 61.545 62.300 0.229 0.000 0.834 472 V CB 0.344 32.346 31.823 0.298 0.000 1.009 472 V HN 0.177 nan 8.190 nan 0.000 0.428 473 Y N 3.668 124.052 120.300 0.140 0.000 2.597 473 Y HA 0.833 5.383 4.550 -0.000 0.000 0.340 473 Y C -3.153 172.648 175.900 -0.166 0.000 1.097 473 Y CA -3.564 54.464 58.100 -0.120 0.000 1.037 473 Y CB 1.362 39.786 38.460 -0.061 0.000 1.305 473 Y HN 0.345 nan 8.280 nan 0.000 0.463 474 P HA 0.190 nan 4.420 nan 0.000 0.271 474 P C -1.253 176.096 177.300 0.083 0.000 1.233 474 P CA -0.148 62.973 63.100 0.035 0.000 0.764 474 P CB 0.556 32.332 31.700 0.125 0.000 0.825 475 K N 2.832 123.249 120.400 0.028 0.000 2.213 475 K HA 0.253 4.573 4.320 -0.000 0.000 0.270 475 K C 0.095 176.711 176.600 0.026 0.000 1.002 475 K CA -0.646 55.651 56.287 0.018 0.000 0.868 475 K CB 1.193 33.653 32.500 -0.067 0.000 1.093 475 K HN 0.258 nan 8.250 nan 0.000 0.454 476 N N 3.065 121.784 118.700 0.031 0.000 3.034 476 N HA 0.048 4.788 4.740 -0.000 0.000 0.265 476 N C -1.374 174.127 175.510 -0.014 0.000 1.166 476 N CA 0.124 53.183 53.050 0.014 0.000 1.081 476 N CB 0.116 38.618 38.487 0.025 0.000 1.378 476 N HN 0.711 nan 8.380 nan 0.000 0.520 477 S N 0.710 116.382 115.700 -0.046 0.000 2.636 477 S HA 0.511 4.981 4.470 -0.000 0.000 0.268 477 S C -0.475 173.988 174.600 -0.228 0.000 1.159 477 S CA -0.738 57.406 58.200 -0.094 0.000 0.815 477 S CB 2.935 66.089 63.200 -0.077 0.000 1.130 477 S HN 0.283 nan 8.310 nan 0.000 0.471 478 D N -0.338 119.917 120.400 -0.241 0.000 2.021 478 D HA 0.124 4.764 4.640 -0.000 0.000 0.046 478 D C -1.167 175.020 176.300 -0.189 0.000 1.437 478 D CA 0.290 54.093 54.000 -0.327 0.000 0.883 478 D CB -0.152 40.178 40.800 -0.783 0.000 3.054 478 D HN 0.725 nan 8.370 nan 0.000 0.194 479 K N 0.052 120.357 120.400 -0.158 0.000 2.228 479 K HA 0.658 4.978 4.320 -0.000 0.000 0.261 479 K C -1.038 175.537 176.600 -0.040 0.000 0.941 479 K CA -0.438 55.746 56.287 -0.173 0.000 0.792 479 K CB 1.276 33.729 32.500 -0.080 0.000 1.495 479 K HN 0.170 nan 8.250 nan 0.000 0.387 480 S N -0.937 114.810 115.700 0.078 0.000 2.638 480 S HA 0.733 5.203 4.470 -0.000 0.000 0.302 480 S C -0.312 174.342 174.600 0.089 0.000 1.096 480 S CA -0.045 58.220 58.200 0.108 0.000 0.953 480 S CB 1.195 64.493 63.200 0.164 0.000 1.107 480 S HN 1.257 nan 8.310 nan 0.000 0.503 481 S N 0.232 115.996 115.700 0.107 0.000 4.043 481 S HA 0.077 4.547 4.470 -0.000 0.000 0.402 481 S C -0.555 174.170 174.600 0.209 0.000 0.815 481 S CA -0.498 57.770 58.200 0.114 0.000 0.987 481 S CB -1.724 nan 63.200 nan 0.000 0.643 481 S HN 0.774 nan 8.310 nan 0.000 0.663 482 F N 1.811 121.756 119.950 -0.009 0.000 2.627 482 F HA 0.519 5.045 4.527 -0.000 0.000 0.344 482 F C -0.939 174.852 175.800 -0.015 0.000 1.505 482 F CA -0.594 57.398 58.000 -0.015 0.000 1.111 482 F CB 0.806 39.798 39.000 -0.012 0.000 1.585 482 F HN 0.216 nan 8.300 nan 0.000 0.582 483 D N 0.994 121.291 120.400 -0.172 0.000 2.686 483 D HA 0.272 4.912 4.640 -0.000 0.000 0.249 483 D C 0.068 176.239 176.300 -0.214 0.000 1.260 483 D CA -0.254 53.632 54.000 -0.190 0.000 0.910 483 D CB 1.569 42.324 40.800 -0.075 0.000 1.323 483 D HN 0.087 nan 8.370 nan 0.000 0.561 484 D N 1.212 121.457 120.400 -0.259 0.000 2.327 484 D HA 0.263 4.903 4.640 -0.000 0.000 0.205 484 D C 0.633 176.561 176.300 -0.621 0.000 0.989 484 D CA 0.449 54.258 54.000 -0.319 0.000 0.873 484 D CB 0.451 41.130 40.800 -0.202 0.000 0.955 484 D HN 0.586 nan 8.370 nan 0.000 0.515 485 G N 1.096 109.492 108.800 -0.673 0.000 2.551 485 G HA2 -0.058 3.901 3.960 -0.000 0.000 0.604 485 G HA3 -0.058 3.901 3.960 -0.000 0.000 0.604 485 G C -0.173 174.481 174.900 -0.410 0.000 1.116 485 G CA -0.716 43.774 45.100 -1.016 0.000 1.285 485 G HN 0.221 nan 8.290 nan 0.000 0.586 486 I N -0.623 119.820 120.570 -0.213 0.000 7.576 486 I HA -0.247 3.923 4.170 -0.000 0.000 0.126 486 I C 0.337 176.353 176.117 -0.168 0.000 1.681 486 I CA 0.422 61.620 61.300 -0.170 0.000 2.287 486 I CB -0.360 37.546 38.000 -0.157 0.000 3.377 486 I HN 0.737 nan 8.210 nan 0.000 0.239 487 L N 7.354 128.585 121.223 0.012 0.000 2.280 487 L HA 0.771 5.111 4.340 -0.000 0.000 0.287 487 L C 0.696 177.608 176.870 0.070 0.000 1.023 487 L CA 0.429 55.359 54.840 0.150 0.000 0.819 487 L CB 1.551 43.773 42.059 0.272 0.000 1.212 487 L HN 0.556 nan 8.230 nan 0.000 0.420 488 T N 2.189 116.781 114.554 0.063 0.000 2.781 488 T HA 0.610 4.960 4.350 -0.000 0.000 0.305 488 T C -0.058 174.676 174.700 0.058 0.000 1.001 488 T CA -0.383 61.741 62.100 0.040 0.000 0.950 488 T CB 0.292 nan 68.868 nan 0.000 0.955 488 T HN 0.553 nan 8.240 nan 0.000 0.471 489 S N 2.886 118.618 115.700 0.053 0.000 2.449 489 S HA 0.575 5.045 4.470 -0.000 0.000 0.310 489 S C -0.085 174.555 174.600 0.067 0.000 1.096 489 S CA -0.490 57.760 58.200 0.082 0.000 1.095 489 S CB 0.965 64.213 63.200 0.080 0.000 1.007 489 S HN 0.732 nan 8.310 nan 0.000 0.474 490 M N 4.070 123.706 119.600 0.059 0.000 2.077 490 M HA 0.359 4.839 4.480 -0.000 0.000 0.348 490 M C -1.187 175.134 176.300 0.035 0.000 1.252 490 M CA -0.056 55.261 55.300 0.028 0.000 1.096 490 M CB 0.129 32.727 32.600 -0.003 0.000 1.568 490 M HN 0.382 nan 8.290 nan 0.000 0.456 491 L N 3.546 124.798 121.223 0.047 0.000 2.298 491 L HA 0.568 4.908 4.340 -0.000 0.000 0.284 491 L C 0.126 177.030 176.870 0.055 0.000 1.013 491 L CA -0.833 54.044 54.840 0.062 0.000 0.824 491 L CB 1.241 43.340 42.059 0.066 0.000 1.221 491 L HN 0.646 nan 8.230 nan 0.000 0.418 492 R N 1.746 122.280 120.500 0.056 0.000 2.784 492 R HA 0.078 4.418 4.340 -0.000 0.000 0.266 492 R C 1.236 177.587 176.300 0.085 0.000 1.044 492 R CA 0.146 56.282 56.100 0.060 0.000 1.151 492 R CB 0.557 30.889 30.300 0.054 0.000 1.037 492 R HN 0.556 nan 8.270 nan 0.000 0.478 493 R N 1.327 121.873 120.500 0.076 0.000 2.293 493 R HA -0.282 4.058 4.340 -0.000 0.000 0.245 493 R C -0.021 176.332 176.300 0.089 0.000 1.105 493 R CA 2.461 58.606 56.100 0.075 0.000 0.916 493 R CB -0.462 29.887 30.300 0.081 0.000 0.963 493 R HN 0.632 nan 8.270 nan 0.000 0.429 494 A N 0.332 123.246 122.820 0.157 0.000 2.646 494 A HA 0.462 4.782 4.320 -0.000 0.000 0.312 494 A C -0.952 176.826 177.584 0.324 0.000 1.245 494 A CA -0.503 51.654 52.037 0.199 0.000 0.755 494 A CB 1.031 20.165 19.000 0.223 0.000 1.132 494 A HN 0.258 nan 8.150 nan 0.000 0.458 495 S N 1.508 117.364 115.700 0.259 0.000 2.541 495 S HA 0.697 5.167 4.470 -0.000 0.000 0.280 495 S C -0.787 174.016 174.600 0.339 0.000 1.112 495 S CA -0.648 57.753 58.200 0.336 0.000 0.925 495 S CB 1.427 64.768 63.200 0.235 0.000 1.067 495 S HN 0.956 nan 8.310 nan 0.000 0.479 496 W N 3.812 125.249 121.300 0.228 0.000 2.351 496 W HA 0.470 5.130 4.660 -0.000 0.000 0.311 496 W C -1.522 175.106 176.519 0.182 0.000 1.168 496 W CA -0.465 57.001 57.345 0.201 0.000 1.200 496 W CB 0.869 30.483 29.460 0.256 0.000 1.221 496 W HN 0.737 nan 8.180 nan 0.000 0.519 497 N N 5.088 123.492 118.700 -0.495 0.000 2.352 497 N HA 0.297 5.036 4.740 -0.000 0.000 0.291 497 N C -1.624 173.394 175.510 -0.821 0.000 1.040 497 N CA -0.550 52.227 53.050 -0.456 0.000 0.864 497 N CB 2.657 41.025 38.487 -0.198 0.000 1.440 497 N HN 0.115 nan 8.380 nan 0.000 0.483 498 V N 3.882 123.347 119.914 -0.747 0.000 2.326 498 V HA 0.463 4.583 4.120 -0.000 0.000 0.281 498 V C 0.030 175.655 176.094 -0.783 0.000 1.015 498 V CA -0.540 61.234 62.300 -0.877 0.000 0.823 498 V CB 0.762 32.073 31.823 -0.853 0.000 1.009 498 V HN 0.522 nan 8.190 nan 0.000 0.436 499 I N 5.329 125.432 120.570 -0.778 0.000 2.377 499 I HA 0.595 4.765 4.170 -0.000 0.000 0.293 499 I C 0.152 175.961 176.117 -0.513 0.000 0.987 499 I CA -0.492 60.407 61.300 -0.667 0.000 1.185 499 I CB 1.525 39.152 38.000 -0.623 0.000 1.341 499 I HN 0.433 nan 8.210 nan 0.000 0.455 500 R N 6.517 126.767 120.500 -0.415 0.000 2.513 500 R HA 0.713 5.053 4.340 -0.000 0.000 0.301 500 R C -1.211 174.939 176.300 -0.249 0.000 0.968 500 R CA -0.650 55.252 56.100 -0.329 0.000 0.872 500 R CB 2.289 32.380 30.300 -0.348 0.000 1.177 500 R HN 0.529 nan 8.270 nan 0.000 0.444 501 I N 1.377 121.839 120.570 -0.180 0.000 2.530 501 I HA 0.754 4.924 4.170 -0.000 0.000 0.297 501 I C 0.494 176.599 176.117 -0.020 0.000 1.011 501 I CA -0.536 60.685 61.300 -0.130 0.000 1.107 501 I CB 2.292 40.224 38.000 -0.112 0.000 1.285 501 I HN 0.772 nan 8.210 nan 0.000 0.436 502 G N 0.000 108.789 108.800 -0.019 0.000 5.446 502 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 502 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 502 G CA 0.000 44.918 45.100 -0.304 0.000 0.502 502 G HN 0.000 nan 8.290 nan 0.000 0.925