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 3iek_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRIVPFGAAR EVTGSAHLLL AGGRRVLLDC GMFQGKEEAR NHAPFGFDPK DATA SEQUENCE EVDAVLLTHA HLDHVGRLPK LFREGYRGPV YATRATVLLM EIVLEDALKV DATA SEQUENCE MDEPFFGPED VEEALGHLRP LEYGEWLRLG ALSLAFGQAG HLPGSAFVVA DATA SEQUENCE QGEGRTLVYS GDLGNREKDV LPDPSLPPLA DLVLAEGTYG DRPHRPYRET DATA SEQUENCE VREFLEILEK TLSQGGKVLI PTFAVERAQE ILYVLYTHGH RLPRAPIYLD DATA SEQUENCE SPMAGRVLSL YPRLVRYFSE EVQAHFLQGK NPFRPAGLEV VEHTEASKAL DATA SEQUENCE NRAPGPMVVL AGSGMLAGGR ILHHLKHGLS DPRNALVFVG YQPQGGLGAE DATA SEQUENCE IIARPPAVRI LGEEVPLRAS VHTLGGFSGH AGQDELLDWL QGEPRVVLVH DATA SEQUENCE GEEEKLLALG KLLALRGQEV SLARFGEGVP V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 R N 3.289 123.779 120.500 -0.017 0.000 2.651 2 R HA 0.784 5.123 4.340 -0.001 0.000 0.278 2 R C -2.136 174.142 176.300 -0.035 0.000 1.010 2 R CA -0.729 55.356 56.100 -0.025 0.000 0.896 2 R CB 2.203 32.489 30.300 -0.025 0.000 1.211 2 R HN 0.711 nan 8.270 nan 0.000 0.456 3 I N 3.672 124.214 120.570 -0.047 0.000 2.436 3 I HA 0.344 4.513 4.170 -0.001 0.000 0.289 3 I C -1.405 174.656 176.117 -0.093 0.000 1.010 3 I CA -0.578 60.684 61.300 -0.063 0.000 1.098 3 I CB 2.020 39.981 38.000 -0.065 0.000 1.266 3 I HN 0.289 nan 8.210 nan 0.000 0.434 4 V N 9.581 129.427 119.914 -0.113 0.000 2.334 4 V HA 0.474 4.593 4.120 -0.001 0.000 0.281 4 V C -2.325 173.559 176.094 -0.350 0.000 1.016 4 V CA -1.710 60.431 62.300 -0.264 0.000 0.832 4 V CB 1.138 32.781 31.823 -0.299 0.000 0.999 4 V HN 0.631 nan 8.190 nan 0.000 0.439 5 P HA 0.276 nan 4.420 nan 0.000 0.276 5 P C -0.512 176.418 177.300 -0.617 0.000 1.243 5 P CA 0.123 63.135 63.100 -0.147 0.000 0.768 5 P CB 0.205 31.907 31.700 0.003 0.000 0.856 6 F N 2.878 122.685 119.950 -0.237 0.000 2.835 6 F HA 0.547 5.073 4.527 -0.001 0.000 0.342 6 F C 1.009 176.925 175.800 0.194 0.000 1.202 6 F CA 0.070 57.939 58.000 -0.219 0.000 1.240 6 F CB 0.604 39.632 39.000 0.046 0.000 1.005 6 F HN 0.424 nan 8.300 nan 0.000 0.507 7 G N -1.234 107.743 108.800 0.294 0.000 2.347 7 G HA2 0.497 4.457 3.960 -0.001 0.000 0.303 7 G HA3 0.497 4.457 3.960 -0.001 0.000 0.303 7 G C 0.002 174.972 174.900 0.117 0.000 1.481 7 G CA -0.131 45.127 45.100 0.263 0.000 0.914 7 G HN 0.778 nan 8.290 nan 0.000 0.638 8 A N -1.964 120.933 122.820 0.127 0.000 2.826 8 A HA 0.268 4.587 4.320 -0.001 0.000 0.274 8 A C 1.136 178.841 177.584 0.203 0.000 1.443 8 A CA 2.004 54.118 52.037 0.129 0.000 0.833 8 A CB -1.517 17.587 19.000 0.174 0.000 1.023 8 A HN 2.635 nan 8.150 nan 0.000 0.600 9 A N -0.711 122.247 122.820 0.230 0.000 2.260 9 A HA 0.684 5.003 4.320 -0.001 0.000 0.312 9 A C 1.096 178.760 177.584 0.134 0.000 1.321 9 A CA 0.386 52.541 52.037 0.196 0.000 0.928 9 A CB 0.020 19.163 19.000 0.238 0.000 1.158 9 A HN 1.397 nan 8.150 nan 0.000 0.542 10 R N -0.086 120.469 120.500 0.092 0.000 3.875 10 R HA -0.211 4.128 4.340 -0.001 0.000 0.321 10 R C 0.022 176.340 176.300 0.029 0.000 1.196 10 R CA 1.904 58.035 56.100 0.051 0.000 0.868 10 R CB -2.006 28.322 30.300 0.046 0.000 1.333 10 R HN 1.021 nan 8.270 nan 0.000 0.522 11 E N -2.123 118.094 120.200 0.028 0.000 2.447 11 E HA 0.386 4.735 4.350 -0.001 0.000 0.279 11 E C 0.347 176.895 176.600 -0.086 0.000 1.053 11 E CA -0.479 55.915 56.400 -0.010 0.000 0.840 11 E CB 1.031 30.754 29.700 0.038 0.000 1.409 11 E HN 0.008 nan 8.360 nan 0.000 0.461 12 V N -2.224 117.583 119.914 -0.179 0.000 3.307 12 V HA 0.156 4.275 4.120 -0.001 0.000 0.253 12 V C 0.757 176.598 176.094 -0.422 0.000 1.149 12 V CA 1.403 63.418 62.300 -0.474 0.000 1.112 12 V CB -0.278 31.267 31.823 -0.464 0.000 0.777 12 V HN 0.757 nan 8.190 nan 0.000 0.464 13 T N -3.285 111.182 114.554 -0.144 0.000 2.937 13 T HA 0.672 5.021 4.350 -0.001 0.000 0.283 13 T C 1.111 175.664 174.700 -0.245 0.000 1.012 13 T CA 0.218 62.251 62.100 -0.112 0.000 0.997 13 T CB 1.066 69.929 68.868 -0.009 0.000 1.136 13 T HN 1.640 nan 8.240 nan 0.000 0.551 14 G N 0.450 108.947 108.800 -0.505 0.000 2.143 14 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.249 14 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.249 14 G C 0.245 174.797 174.900 -0.579 0.000 0.981 14 G CA 0.035 44.496 45.100 -1.066 0.000 0.665 14 G HN 1.108 nan 8.290 nan 0.000 0.528 15 S N 0.487 115.961 115.700 -0.376 0.000 2.885 15 S HA 0.403 4.872 4.470 -0.001 0.000 0.334 15 S C 0.577 174.959 174.600 -0.364 0.000 1.224 15 S CA 1.077 59.072 58.200 -0.343 0.000 1.080 15 S CB 0.536 63.440 63.200 -0.492 0.000 0.801 15 S HN 1.966 nan 8.310 nan 0.000 0.510 16 A N 4.564 127.051 122.820 -0.554 0.000 2.511 16 A HA 0.554 4.873 4.320 -0.001 0.000 0.292 16 A C -1.326 175.915 177.584 -0.572 0.000 1.045 16 A CA -0.843 50.991 52.037 -0.339 0.000 0.870 16 A CB 0.775 19.768 19.000 -0.011 0.000 1.361 16 A HN 0.863 nan 8.150 nan 0.000 0.396 17 H N 1.198 120.201 119.070 -0.112 0.000 2.744 17 H HA 0.554 5.109 4.556 -0.001 0.000 0.339 17 H C -0.765 174.461 175.328 -0.171 0.000 1.004 17 H CA -0.583 55.373 56.048 -0.152 0.000 1.257 17 H CB 1.871 31.429 29.762 -0.339 0.000 1.552 17 H HN 0.578 nan 8.280 nan 0.000 0.522 18 L N 3.747 124.961 121.223 -0.014 0.000 2.278 18 L HA 0.277 4.616 4.340 -0.001 0.000 0.287 18 L C -1.071 175.741 176.870 -0.097 0.000 1.072 18 L CA -0.668 54.077 54.840 -0.158 0.000 0.819 18 L CB 0.333 42.247 42.059 -0.242 0.000 1.176 18 L HN 0.547 nan 8.230 nan 0.000 0.435 19 L N 6.666 127.825 121.223 -0.107 0.000 2.264 19 L HA 0.488 4.827 4.340 -0.001 0.000 0.289 19 L C -1.137 175.695 176.870 -0.064 0.000 1.044 19 L CA 0.025 54.825 54.840 -0.067 0.000 0.807 19 L CB 0.801 42.833 42.059 -0.045 0.000 1.192 19 L HN 0.528 nan 8.230 nan 0.000 0.425 20 L N 6.641 127.837 121.223 -0.046 0.000 2.277 20 L HA 0.897 5.236 4.340 -0.001 0.000 0.284 20 L C -0.162 176.695 176.870 -0.022 0.000 1.028 20 L CA -0.247 54.571 54.840 -0.036 0.000 0.835 20 L CB 0.941 42.983 42.059 -0.028 0.000 1.215 20 L HN 0.870 nan 8.230 nan 0.000 0.425 21 A N 1.665 124.474 122.820 -0.019 0.000 2.583 21 A HA 0.618 4.937 4.320 -0.001 0.000 0.292 21 A C 0.367 177.946 177.584 -0.008 0.000 1.045 21 A CA -0.010 52.020 52.037 -0.010 0.000 0.672 21 A CB 0.905 19.902 19.000 -0.005 0.000 1.283 21 A HN 0.893 nan 8.150 nan 0.000 0.419 22 G N -0.356 108.441 108.800 -0.005 0.000 2.258 22 G HA2 0.227 4.187 3.960 -0.001 0.000 0.274 22 G HA3 0.227 4.187 3.960 -0.001 0.000 0.274 22 G C 1.850 176.747 174.900 -0.005 0.000 1.021 22 G CA 1.578 46.675 45.100 -0.005 0.000 0.798 22 G HN 3.006 nan 8.290 nan 0.000 0.507 23 G N -1.935 106.862 108.800 -0.006 0.000 2.160 23 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.251 23 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.251 23 G C 0.335 175.232 174.900 -0.004 0.000 1.008 23 G CA 1.152 46.249 45.100 -0.005 0.000 0.724 23 G HN 1.045 nan 8.290 nan 0.000 0.514 24 R N -1.054 119.442 120.500 -0.008 0.000 2.836 24 R HA 0.636 4.975 4.340 -0.001 0.000 0.269 24 R C -0.192 176.093 176.300 -0.024 0.000 1.010 24 R CA -0.974 55.121 56.100 -0.009 0.000 0.930 24 R CB 1.171 31.469 30.300 -0.003 0.000 1.218 24 R HN 0.281 nan 8.270 nan 0.000 0.473 25 R N 0.707 121.187 120.500 -0.033 0.000 2.371 25 R HA 0.464 4.803 4.340 -0.001 0.000 0.312 25 R C -0.839 175.406 176.300 -0.091 0.000 0.980 25 R CA -0.584 55.471 56.100 -0.075 0.000 0.867 25 R CB 1.760 32.006 30.300 -0.090 0.000 1.163 25 R HN 0.181 nan 8.270 nan 0.000 0.492 26 V N 4.737 124.592 119.914 -0.098 0.000 2.409 26 V HA 0.272 4.391 4.120 -0.001 0.000 0.291 26 V C -0.473 175.535 176.094 -0.144 0.000 1.020 26 V CA -0.930 61.316 62.300 -0.090 0.000 0.848 26 V CB 1.704 33.504 31.823 -0.040 0.000 0.990 26 V HN 0.501 nan 8.190 nan 0.000 0.430 27 L N 6.797 127.906 121.223 -0.190 0.000 2.278 27 L HA 0.474 4.813 4.340 -0.001 0.000 0.287 27 L C -0.361 176.455 176.870 -0.090 0.000 1.072 27 L CA 0.271 54.973 54.840 -0.229 0.000 0.819 27 L CB 0.628 42.477 42.059 -0.349 0.000 1.176 27 L HN 0.532 nan 8.230 nan 0.000 0.435 28 L N 5.957 127.144 121.223 -0.059 0.000 2.259 28 L HA 0.407 4.746 4.340 -0.001 0.000 0.288 28 L C -0.575 176.341 176.870 0.076 0.000 1.051 28 L CA -0.651 54.219 54.840 0.051 0.000 0.824 28 L CB 0.258 42.304 42.059 -0.023 0.000 1.206 28 L HN 0.685 nan 8.230 nan 0.000 0.429 29 D N 1.147 121.635 120.400 0.147 0.000 10.806 29 D HA -0.227 4.413 4.640 -0.001 0.000 0.351 29 D C -0.754 175.552 176.300 0.010 0.000 3.130 29 D CA 0.350 54.423 54.000 0.122 0.000 2.646 29 D CB -0.122 40.793 40.800 0.192 0.000 1.204 29 D HN 0.704 nan 8.370 nan 0.000 0.941 30 C N 2.525 121.833 119.300 0.014 0.000 3.392 30 C HA 0.568 5.028 4.460 -0.001 0.000 0.217 30 C C 0.565 175.579 174.990 0.041 0.000 1.222 30 C CA 0.455 59.497 59.018 0.040 0.000 1.200 30 C CB -0.591 27.181 27.740 0.053 0.000 1.818 30 C HN 0.637 nan 8.230 nan 0.000 0.586 31 G N 2.840 111.600 108.800 -0.066 0.000 2.451 31 G HA2 0.598 4.557 3.960 -0.001 0.000 0.303 31 G HA3 0.598 4.557 3.960 -0.001 0.000 0.303 31 G C -0.182 174.620 174.900 -0.162 0.000 1.166 31 G CA -0.566 44.481 45.100 -0.088 0.000 0.884 31 G HN 0.806 nan 8.290 nan 0.000 0.514 32 M N -0.103 119.452 119.600 -0.075 0.000 2.359 32 M HA 0.660 5.139 4.480 -0.001 0.000 0.322 32 M C -1.067 175.108 176.300 -0.209 0.000 1.166 32 M CA -0.483 54.751 55.300 -0.111 0.000 1.067 32 M CB 1.047 33.726 32.600 0.132 0.000 1.523 32 M HN 0.222 nan 8.290 nan 0.000 0.467 33 F N 1.029 120.927 119.950 -0.087 0.000 2.382 33 F HA 0.421 4.947 4.527 -0.001 0.000 0.331 33 F C 0.514 176.290 175.800 -0.041 0.000 1.121 33 F CA 0.114 58.070 58.000 -0.074 0.000 1.183 33 F CB 0.964 39.890 39.000 -0.123 0.000 1.207 33 F HN 0.614 nan 8.300 nan 0.000 0.555 34 Q N 0.257 120.155 119.800 0.164 0.000 2.544 34 Q HA 0.620 4.959 4.340 -0.001 0.000 0.291 34 Q C 0.261 176.318 176.000 0.095 0.000 1.068 34 Q CA -0.612 55.259 55.803 0.114 0.000 0.785 34 Q CB 2.412 31.205 28.738 0.093 0.000 1.481 34 Q HN 0.875 nan 8.270 nan 0.000 0.430 35 G N 1.514 110.364 108.800 0.084 0.000 2.527 35 G HA2 -0.410 3.549 3.960 -0.001 0.000 0.268 35 G HA3 -0.410 3.549 3.960 -0.001 0.000 0.268 35 G C 0.490 175.414 174.900 0.040 0.000 1.175 35 G CA 0.566 45.705 45.100 0.064 0.000 0.962 35 G HN 0.779 nan 8.290 nan 0.000 0.560 36 K N 0.495 120.908 120.400 0.021 0.000 2.365 36 K HA 0.127 4.446 4.320 -0.001 0.000 0.199 36 K C 1.423 178.004 176.600 -0.033 0.000 1.045 36 K CA 1.867 58.150 56.287 -0.006 0.000 0.962 36 K CB 0.094 32.585 32.500 -0.015 0.000 0.759 36 K HN 0.354 nan 8.250 nan 0.000 0.469 37 E N 1.359 121.544 120.200 -0.025 0.000 2.479 37 E HA -0.051 4.298 4.350 -0.001 0.000 0.193 37 E C 1.430 177.982 176.600 -0.081 0.000 1.049 37 E CA 0.165 56.508 56.400 -0.096 0.000 0.870 37 E CB 0.177 29.836 29.700 -0.068 0.000 0.944 37 E HN 0.362 nan 8.360 nan 0.000 0.492 38 E N 1.532 121.734 120.200 0.003 0.000 2.114 38 E HA -0.218 4.131 4.350 -0.001 0.000 0.199 38 E C 1.724 178.309 176.600 -0.026 0.000 1.008 38 E CA 1.247 57.662 56.400 0.025 0.000 0.810 38 E CB 0.050 29.787 29.700 0.061 0.000 0.739 38 E HN 0.194 nan 8.360 nan 0.000 0.456 39 A N 1.310 124.115 122.820 -0.026 0.000 2.024 39 A HA -0.182 4.137 4.320 -0.001 0.000 0.220 39 A C 2.157 179.690 177.584 -0.085 0.000 1.164 39 A CA 1.279 53.324 52.037 0.014 0.000 0.643 39 A CB -0.520 18.458 19.000 -0.038 0.000 0.806 39 A HN 0.169 nan 8.150 nan 0.000 0.451 40 R N -0.293 120.054 120.500 -0.254 0.000 2.159 40 R HA -0.144 4.195 4.340 -0.001 0.000 0.237 40 R C 1.535 177.654 176.300 -0.302 0.000 1.131 40 R CA 1.491 57.340 56.100 -0.417 0.000 0.982 40 R CB -0.551 29.132 30.300 -1.029 0.000 0.868 40 R HN 0.748 nan 8.270 nan 0.000 0.453 41 N N -0.367 118.133 118.700 -0.333 0.000 2.289 41 N HA -0.135 4.604 4.740 -0.001 0.000 0.184 41 N C 1.079 176.118 175.510 -0.784 0.000 1.016 41 N CA 0.636 53.228 53.050 -0.763 0.000 0.872 41 N CB -0.033 37.559 38.487 -1.491 0.000 0.973 41 N HN 0.314 nan 8.380 nan 0.000 0.433 42 H N -0.496 118.382 119.070 -0.320 0.000 2.539 42 H HA 0.320 4.875 4.556 -0.001 0.000 0.267 42 H C 0.388 175.627 175.328 -0.149 0.000 0.982 42 H CA 0.040 56.001 56.048 -0.145 0.000 1.146 42 H CB 0.211 29.930 29.762 -0.071 0.000 1.382 42 H HN 0.185 nan 8.280 nan 0.000 0.577 43 A N 2.059 124.796 122.820 -0.139 0.000 2.288 43 A HA 0.499 4.818 4.320 -0.001 0.000 0.328 43 A C -2.032 175.430 177.584 -0.205 0.000 1.123 43 A CA -1.591 50.362 52.037 -0.139 0.000 0.861 43 A CB 0.764 19.667 19.000 -0.162 0.000 1.272 43 A HN -0.045 nan 8.150 nan 0.000 0.490 44 P HA 0.138 nan 4.420 nan 0.000 0.272 44 P C -0.003 177.181 177.300 -0.194 0.000 1.230 44 P CA -0.007 62.996 63.100 -0.163 0.000 0.788 44 P CB 0.339 32.001 31.700 -0.063 0.000 0.949 45 F N 0.484 120.268 119.950 -0.276 0.000 2.186 45 F HA 0.067 4.593 4.527 -0.001 0.000 0.299 45 F C 2.207 177.775 175.800 -0.386 0.000 1.090 45 F CA 2.316 60.032 58.000 -0.474 0.000 1.307 45 F CB -0.729 37.520 39.000 -1.251 0.000 1.019 45 F HN 0.625 nan 8.300 nan 0.000 0.489 46 G N -0.675 108.026 108.800 -0.165 0.000 2.184 46 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.206 46 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.206 46 G C 0.029 174.845 174.900 -0.140 0.000 0.995 46 G CA -0.094 45.029 45.100 0.038 0.000 0.651 46 G HN 0.449 nan 8.290 nan 0.000 0.511 47 F N -0.904 118.853 119.950 -0.323 0.000 2.668 47 F HA 0.742 5.268 4.527 -0.001 0.000 0.309 47 F C -0.912 174.779 175.800 -0.182 0.000 1.117 47 F CA -1.794 56.018 58.000 -0.313 0.000 0.951 47 F CB 1.034 39.683 39.000 -0.585 0.000 1.323 47 F HN -0.069 nan 8.300 nan 0.000 0.451 48 D N 2.929 123.373 120.400 0.073 0.000 2.338 48 D HA 0.290 4.930 4.640 -0.001 0.000 0.255 48 D C -1.816 174.528 176.300 0.072 0.000 1.237 48 D CA -2.082 51.930 54.000 0.021 0.000 0.883 48 D CB 1.622 42.445 40.800 0.039 0.000 1.087 48 D HN 0.272 nan 8.370 nan 0.000 0.485 49 P HA -0.133 nan 4.420 nan 0.000 0.218 49 P C 0.986 178.303 177.300 0.029 0.000 1.148 49 P CA 1.259 64.314 63.100 -0.075 0.000 0.822 49 P CB 0.300 31.901 31.700 -0.165 0.000 0.784 50 K N -0.420 120.001 120.400 0.036 0.000 2.209 50 K HA -0.121 4.198 4.320 -0.001 0.000 0.204 50 K C 1.313 177.945 176.600 0.053 0.000 1.048 50 K CA 0.910 57.223 56.287 0.044 0.000 0.940 50 K CB -0.200 32.310 32.500 0.017 0.000 0.729 50 K HN 0.199 nan 8.250 nan 0.000 0.451 51 E N 0.580 120.809 120.200 0.048 0.000 2.465 51 E HA 0.027 4.376 4.350 -0.001 0.000 0.191 51 E C -0.112 176.500 176.600 0.020 0.000 1.053 51 E CA 0.118 56.537 56.400 0.032 0.000 0.869 51 E CB 0.251 29.966 29.700 0.025 0.000 0.977 51 E HN -0.028 nan 8.360 nan 0.000 0.483 52 V N 2.554 122.489 119.914 0.035 0.000 2.530 52 V HA 0.015 4.134 4.120 -0.001 0.000 0.282 52 V C 1.175 177.358 176.094 0.148 0.000 1.048 52 V CA -0.030 62.255 62.300 -0.024 0.000 0.997 52 V CB 1.443 33.113 31.823 -0.254 0.000 0.987 52 V HN 0.045 nan 8.190 nan 0.000 0.477 53 D N 2.913 123.363 120.400 0.083 0.000 2.240 53 D HA 0.275 4.914 4.640 -0.001 0.000 0.206 53 D C 0.550 176.970 176.300 0.200 0.000 0.963 53 D CA 1.187 55.259 54.000 0.120 0.000 0.863 53 D CB 0.917 41.752 40.800 0.057 0.000 0.973 53 D HN 0.666 nan 8.370 nan 0.000 0.501 54 A N -0.105 122.817 122.820 0.170 0.000 2.601 54 A HA 0.552 4.871 4.320 -0.001 0.000 0.291 54 A C -1.547 176.093 177.584 0.094 0.000 1.075 54 A CA -0.563 51.617 52.037 0.238 0.000 0.671 54 A CB 1.546 20.709 19.000 0.271 0.000 1.277 54 A HN -0.108 nan 8.150 nan 0.000 0.417 55 V N 0.445 120.451 119.914 0.153 0.000 2.709 55 V HA 0.653 4.772 4.120 -0.001 0.000 0.308 55 V C -1.231 174.981 176.094 0.198 0.000 1.062 55 V CA -0.452 61.885 62.300 0.061 0.000 0.901 55 V CB 1.553 33.361 31.823 -0.025 0.000 1.003 55 V HN 0.726 nan 8.190 nan 0.000 0.425 56 L N 4.895 126.222 121.223 0.173 0.000 2.362 56 L HA 0.616 4.955 4.340 -0.001 0.000 0.275 56 L C -0.627 176.417 176.870 0.290 0.000 0.998 56 L CA -0.043 54.959 54.840 0.269 0.000 0.820 56 L CB 1.787 43.963 42.059 0.195 0.000 1.270 56 L HN 0.463 nan 8.230 nan 0.000 0.415 57 L N 2.488 123.899 121.223 0.315 0.000 2.305 57 L HA 0.394 4.733 4.340 -0.001 0.000 0.284 57 L C 1.215 178.142 176.870 0.096 0.000 1.013 57 L CA -0.391 54.561 54.840 0.185 0.000 0.819 57 L CB 1.780 43.896 42.059 0.096 0.000 1.227 57 L HN 0.800 nan 8.230 nan 0.000 0.417 58 T N -2.128 112.468 114.554 0.070 0.000 2.951 58 T HA -0.016 4.334 4.350 -0.001 0.000 0.268 58 T C 0.542 175.149 174.700 -0.155 0.000 1.073 58 T CA 0.788 62.832 62.100 -0.092 0.000 1.134 58 T CB -0.211 68.673 68.868 0.026 0.000 0.884 58 T HN 0.755 nan 8.240 nan 0.000 0.479 59 H N -2.707 116.253 119.070 -0.184 0.000 2.917 59 H HA 0.610 5.165 4.556 -0.001 0.000 0.299 59 H C 0.495 175.728 175.328 -0.157 0.000 1.418 59 H CA -0.467 55.431 56.048 -0.251 0.000 1.138 59 H CB 1.098 30.668 29.762 -0.320 0.000 1.830 59 H HN -0.002 nan 8.280 nan 0.000 0.514 60 A N 0.123 122.921 122.820 -0.036 0.000 2.206 60 A HA 0.017 4.336 4.320 -0.001 0.000 0.211 60 A C 0.484 178.130 177.584 0.103 0.000 1.158 60 A CA 0.090 52.114 52.037 -0.020 0.000 0.761 60 A CB -1.278 17.683 19.000 -0.064 0.000 0.801 60 A HN 0.655 nan 8.150 nan 0.000 0.473 61 H N -1.294 117.907 119.070 0.219 0.000 2.972 61 H HA 0.057 4.612 4.556 -0.001 0.000 0.343 61 H C 1.226 176.637 175.328 0.139 0.000 1.054 61 H CA -0.429 55.734 56.048 0.192 0.000 1.412 61 H CB 0.730 30.691 29.762 0.331 0.000 1.385 61 H HN 0.205 nan 8.280 nan 0.000 0.600 62 L N 2.415 123.785 121.223 0.245 0.000 2.127 62 L HA -0.194 4.145 4.340 -0.001 0.000 0.211 62 L C 1.955 178.924 176.870 0.164 0.000 1.089 62 L CA 1.725 56.670 54.840 0.175 0.000 0.757 62 L CB -0.443 41.703 42.059 0.146 0.000 0.899 62 L HN 0.788 nan 8.230 nan 0.000 0.434 63 D N -3.075 117.440 120.400 0.191 0.000 2.338 63 D HA -0.151 4.488 4.640 -0.001 0.000 0.239 63 D C 1.216 177.569 176.300 0.087 0.000 1.095 63 D CA 0.669 54.748 54.000 0.131 0.000 0.888 63 D CB -0.218 40.669 40.800 0.146 0.000 0.899 63 D HN 0.537 nan 8.370 nan 0.000 0.525 64 H N -0.710 118.379 119.070 0.031 0.000 3.643 64 H HA 0.093 4.648 4.556 -0.001 0.000 0.256 64 H C 1.595 176.907 175.328 -0.027 0.000 1.107 64 H CA 0.671 56.689 56.048 -0.049 0.000 1.175 64 H CB 1.696 31.272 29.762 -0.311 0.000 1.519 64 H HN 0.174 nan 8.280 nan 0.000 0.565 65 V N -3.360 116.619 119.914 0.108 0.000 3.497 65 V HA 0.406 4.525 4.120 -0.001 0.000 0.272 65 V C 2.103 178.244 176.094 0.079 0.000 1.474 65 V CA 0.856 63.201 62.300 0.075 0.000 1.025 65 V CB 0.171 32.025 31.823 0.052 0.000 0.820 65 V HN 0.192 nan 8.190 nan 0.000 0.437 66 G N 1.108 109.982 108.800 0.122 0.000 2.507 66 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.221 66 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.221 66 G C 1.632 176.703 174.900 0.285 0.000 1.119 66 G CA 1.195 46.417 45.100 0.203 0.000 0.751 66 G HN 0.523 nan 8.290 nan 0.000 0.574 67 R N -0.756 119.891 120.500 0.245 0.000 2.317 67 R HA 0.246 4.585 4.340 -0.001 0.000 0.208 67 R C 2.043 178.526 176.300 0.305 0.000 0.914 67 R CA -0.361 55.955 56.100 0.360 0.000 1.060 67 R CB -0.085 30.387 30.300 0.286 0.000 1.015 67 R HN 0.318 nan 8.270 nan 0.000 0.498 68 L N 1.909 123.216 121.223 0.139 0.000 2.012 68 L HA -0.077 4.262 4.340 -0.001 0.000 0.210 68 L C -1.059 175.894 176.870 0.138 0.000 1.073 68 L CA 2.037 56.960 54.840 0.139 0.000 0.748 68 L CB -0.723 41.380 42.059 0.072 0.000 0.891 68 L HN -0.011 nan 8.230 nan 0.000 0.431 69 P HA -0.211 nan 4.420 nan 0.000 0.216 69 P C 1.413 178.720 177.300 0.013 0.000 1.150 69 P CA 1.535 64.433 63.100 -0.338 0.000 0.837 69 P CB -0.060 30.885 31.700 -1.258 0.000 0.786 70 K N -0.465 120.027 120.400 0.153 0.000 2.148 70 K HA -0.128 4.191 4.320 -0.001 0.000 0.204 70 K C 1.905 178.765 176.600 0.434 0.000 1.050 70 K CA 0.804 57.313 56.287 0.371 0.000 0.942 70 K CB -0.620 32.169 32.500 0.482 0.000 0.724 70 K HN -0.024 nan 8.250 nan 0.000 0.446 71 L N 0.477 121.961 121.223 0.435 0.000 2.046 71 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 71 L C 1.726 178.661 176.870 0.109 0.000 1.077 71 L CA 1.682 56.615 54.840 0.156 0.000 0.747 71 L CB -0.374 41.608 42.059 -0.129 0.000 0.896 71 L HN 0.118 nan 8.230 nan 0.000 0.432 72 F N -0.652 119.349 119.950 0.085 0.000 2.325 72 F HA -0.033 4.494 4.527 -0.001 0.000 0.299 72 F C 2.662 178.495 175.800 0.056 0.000 1.090 72 F CA 1.109 59.142 58.000 0.054 0.000 1.392 72 F CB -0.522 38.461 39.000 -0.029 0.000 1.053 72 F HN 0.042 nan 8.300 nan 0.000 0.521 73 R N 1.046 121.703 120.500 0.262 0.000 2.081 73 R HA -0.145 4.195 4.340 -0.001 0.000 0.235 73 R C 1.183 177.574 176.300 0.150 0.000 1.131 73 R CA 1.651 57.867 56.100 0.193 0.000 0.960 73 R CB -0.269 30.158 30.300 0.211 0.000 0.856 73 R HN 0.297 nan 8.270 nan 0.000 0.436 74 E N -1.239 119.056 120.200 0.157 0.000 2.403 74 E HA 0.091 4.440 4.350 -0.001 0.000 0.187 74 E C 0.584 177.220 176.600 0.061 0.000 1.073 74 E CA 0.347 56.814 56.400 0.111 0.000 0.888 74 E CB 0.744 30.529 29.700 0.143 0.000 1.035 74 E HN 0.686 nan 8.360 nan 0.000 0.471 75 G N 1.194 110.022 108.800 0.047 0.000 2.391 75 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.204 75 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.204 75 G C 0.015 174.880 174.900 -0.058 0.000 1.012 75 G CA -0.300 44.803 45.100 0.005 0.000 0.651 75 G HN 0.411 nan 8.290 nan 0.000 0.494 76 Y N 2.396 122.536 120.300 -0.267 0.000 2.712 76 Y HA 0.431 4.980 4.550 -0.001 0.000 0.333 76 Y C 1.345 176.876 175.900 -0.616 0.000 1.225 76 Y CA 0.677 58.494 58.100 -0.472 0.000 1.499 76 Y CB 0.496 38.542 38.460 -0.689 0.000 1.288 76 Y HN 0.108 nan 8.280 nan 0.000 0.575 77 R N 4.026 123.840 120.500 -1.143 0.000 2.544 77 R HA 0.198 4.537 4.340 -0.001 0.000 0.426 77 R C 0.231 176.063 176.300 -0.780 0.000 0.943 77 R CA 0.306 55.928 56.100 -0.796 0.000 1.162 77 R CB 0.522 30.664 30.300 -0.262 0.000 1.588 77 R HN 0.864 nan 8.270 nan 0.000 0.563 78 G N 2.003 109.819 108.800 -1.641 0.000 2.563 78 G HA2 0.378 4.337 3.960 -0.001 0.000 0.283 78 G HA3 0.378 4.337 3.960 -0.001 0.000 0.283 78 G C -2.402 172.417 174.900 -0.135 0.000 1.309 78 G CA -0.834 43.815 45.100 -0.751 0.000 1.022 78 G HN -0.133 nan 8.290 nan 0.000 0.501 79 P HA 0.308 nan 4.420 nan 0.000 0.274 79 P C -0.890 176.458 177.300 0.079 0.000 1.237 79 P CA -0.266 62.838 63.100 0.006 0.000 0.793 79 P CB 1.686 33.249 31.700 -0.227 0.000 0.977 80 V N 2.923 122.809 119.914 -0.048 0.000 2.447 80 V HA 0.260 4.379 4.120 -0.001 0.000 0.292 80 V C -0.689 175.345 176.094 -0.100 0.000 1.021 80 V CA -0.486 61.852 62.300 0.064 0.000 0.850 80 V CB 0.712 32.659 31.823 0.208 0.000 1.005 80 V HN 0.390 nan 8.190 nan 0.000 0.426 81 Y N 2.945 123.320 120.300 0.124 0.000 2.323 81 Y HA 0.826 5.375 4.550 -0.001 0.000 0.331 81 Y C 0.490 176.519 175.900 0.217 0.000 1.092 81 Y CA -0.265 57.902 58.100 0.112 0.000 1.150 81 Y CB 1.959 40.428 38.460 0.016 0.000 1.200 81 Y HN 0.789 nan 8.280 nan 0.000 0.472 82 A N 0.705 123.740 122.820 0.358 0.000 2.601 82 A HA 0.603 4.922 4.320 -0.001 0.000 0.291 82 A C -0.339 177.318 177.584 0.122 0.000 1.075 82 A CA -0.759 51.435 52.037 0.261 0.000 0.671 82 A CB 0.329 19.365 19.000 0.061 0.000 1.277 82 A HN 0.704 nan 8.150 nan 0.000 0.417 83 T N -0.993 113.484 114.554 -0.129 0.000 2.795 83 T HA 0.268 4.617 4.350 -0.001 0.000 0.314 83 T C 1.157 175.766 174.700 -0.151 0.000 1.069 83 T CA 0.476 62.467 62.100 -0.183 0.000 1.071 83 T CB 0.476 69.077 68.868 -0.445 0.000 0.988 83 T HN 0.836 nan 8.240 nan 0.000 0.543 84 R N 1.542 122.020 120.500 -0.036 0.000 2.091 84 R HA -0.032 4.307 4.340 -0.001 0.000 0.238 84 R C 2.592 178.762 176.300 -0.217 0.000 1.136 84 R CA 2.098 58.181 56.100 -0.028 0.000 0.959 84 R CB -1.459 28.922 30.300 0.135 0.000 0.856 84 R HN 0.869 nan 8.270 nan 0.000 0.437 85 A N -0.869 121.568 122.820 -0.637 0.000 1.883 85 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 85 A C 2.273 179.578 177.584 -0.464 0.000 1.186 85 A CA 2.282 53.843 52.037 -0.793 0.000 0.624 85 A CB -1.216 16.801 19.000 -1.638 0.000 0.822 85 A HN 0.481 nan 8.150 nan 0.000 0.444 86 T N -0.421 113.871 114.554 -0.436 0.000 2.788 86 T HA -0.103 4.246 4.350 -0.001 0.000 0.268 86 T C 1.823 176.424 174.700 -0.165 0.000 1.044 86 T CA 1.494 63.433 62.100 -0.269 0.000 1.139 86 T CB -0.360 68.356 68.868 -0.253 0.000 0.867 86 T HN 0.165 nan 8.240 nan 0.000 0.454 87 V N 1.233 121.060 119.914 -0.145 0.000 2.515 87 V HA -0.066 4.053 4.120 -0.001 0.000 0.250 87 V C 2.338 178.387 176.094 -0.076 0.000 1.058 87 V CA 1.357 63.606 62.300 -0.085 0.000 1.064 87 V CB -0.535 31.253 31.823 -0.060 0.000 0.675 87 V HN 0.453 nan 8.190 nan 0.000 0.461 88 L N -1.151 120.017 121.223 -0.092 0.000 2.127 88 L HA -0.035 4.304 4.340 -0.001 0.000 0.203 88 L C 2.315 179.157 176.870 -0.046 0.000 1.080 88 L CA 1.074 55.879 54.840 -0.059 0.000 0.768 88 L CB -0.399 41.628 42.059 -0.053 0.000 0.924 88 L HN 0.261 nan 8.230 nan 0.000 0.444 89 L N -0.712 120.469 121.223 -0.070 0.000 2.093 89 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 89 L C 2.631 179.489 176.870 -0.020 0.000 1.085 89 L CA 1.182 56.000 54.840 -0.036 0.000 0.755 89 L CB -0.291 41.727 42.059 -0.068 0.000 0.904 89 L HN 0.333 nan 8.230 nan 0.000 0.435 90 M N -0.169 119.408 119.600 -0.038 0.000 2.213 90 M HA -0.239 4.241 4.480 -0.001 0.000 0.263 90 M C 2.141 178.430 176.300 -0.018 0.000 1.062 90 M CA 1.642 56.928 55.300 -0.024 0.000 1.105 90 M CB 0.067 32.644 32.600 -0.040 0.000 1.385 90 M HN 0.176 nan 8.290 nan 0.000 0.417 91 E N 0.984 121.170 120.200 -0.023 0.000 2.038 91 E HA -0.204 4.145 4.350 -0.001 0.000 0.195 91 E C 1.494 178.094 176.600 0.000 0.000 1.000 91 E CA 2.162 58.551 56.400 -0.018 0.000 0.803 91 E CB -0.519 29.171 29.700 -0.017 0.000 0.750 91 E HN 0.673 nan 8.360 nan 0.000 0.448 92 I N -0.234 120.342 120.570 0.010 0.000 2.252 92 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 92 I C 2.300 178.441 176.117 0.040 0.000 1.102 92 I CA 0.688 62.003 61.300 0.024 0.000 1.385 92 I CB -0.264 37.752 38.000 0.027 0.000 1.064 92 I HN 0.039 nan 8.210 nan 0.000 0.414 93 V N 1.260 121.202 119.914 0.046 0.000 2.295 93 V HA -0.258 3.862 4.120 -0.001 0.000 0.246 93 V C 2.409 178.550 176.094 0.077 0.000 1.049 93 V CA 1.735 64.078 62.300 0.072 0.000 1.024 93 V CB -0.521 31.350 31.823 0.081 0.000 0.648 93 V HN 0.366 nan 8.190 nan 0.000 0.447 94 L N -0.554 120.699 121.223 0.050 0.000 2.093 94 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 94 L C 2.780 179.699 176.870 0.083 0.000 1.085 94 L CA 1.195 56.066 54.840 0.052 0.000 0.755 94 L CB -0.619 41.423 42.059 -0.029 0.000 0.904 94 L HN 0.343 nan 8.230 nan 0.000 0.435 95 E N 0.089 120.320 120.200 0.052 0.000 2.031 95 E HA -0.265 4.084 4.350 -0.001 0.000 0.193 95 E C 1.773 178.410 176.600 0.061 0.000 0.994 95 E CA 1.307 57.738 56.400 0.052 0.000 0.800 95 E CB -0.425 29.292 29.700 0.029 0.000 0.752 95 E HN 0.440 nan 8.360 nan 0.000 0.447 96 D N 0.608 121.044 120.400 0.060 0.000 2.133 96 D HA -0.167 4.472 4.640 -0.001 0.000 0.195 96 D C 1.816 178.160 176.300 0.073 0.000 0.997 96 D CA 1.492 55.529 54.000 0.061 0.000 0.840 96 D CB 0.150 40.990 40.800 0.068 0.000 0.947 96 D HN 0.077 nan 8.370 nan 0.000 0.452 97 A N 1.408 124.290 122.820 0.103 0.000 1.883 97 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 97 A C 2.547 180.166 177.584 0.059 0.000 1.186 97 A CA 1.324 53.433 52.037 0.121 0.000 0.624 97 A CB -1.053 18.073 19.000 0.210 0.000 0.822 97 A HN 0.423 nan 8.150 nan 0.000 0.444 98 L N -0.753 120.523 121.223 0.088 0.000 2.012 98 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 98 L C 2.536 179.380 176.870 -0.043 0.000 1.073 98 L CA 2.510 57.346 54.840 -0.006 0.000 0.748 98 L CB -0.285 41.833 42.059 0.098 0.000 0.891 98 L HN 0.543 nan 8.230 nan 0.000 0.431 99 K N -0.554 119.847 120.400 0.002 0.000 1.974 99 K HA -0.062 4.258 4.320 -0.001 0.000 0.211 99 K C 0.913 177.513 176.600 -0.000 0.000 1.039 99 K CA 1.162 57.448 56.287 -0.002 0.000 0.947 99 K CB -0.022 32.485 32.500 0.011 0.000 0.735 99 K HN 0.162 nan 8.250 nan 0.000 0.441 100 V N 2.999 122.925 119.914 0.020 0.000 1.956 100 V HA 0.095 4.214 4.120 -0.001 0.000 0.248 100 V C -0.040 176.073 176.094 0.032 0.000 1.615 100 V CA 0.398 62.716 62.300 0.031 0.000 1.558 100 V CB -0.963 30.889 31.823 0.049 0.000 1.529 100 V HN 0.339 nan 8.190 nan 0.000 0.505 101 M N 1.011 120.614 119.600 0.004 0.000 2.393 101 M HA 0.430 4.910 4.480 -0.001 0.000 0.299 101 M C 0.360 176.664 176.300 0.006 0.000 1.103 101 M CA -0.524 54.776 55.300 -0.000 0.000 0.910 101 M CB 1.973 34.525 32.600 -0.080 0.000 1.659 101 M HN 0.272 nan 8.290 nan 0.000 0.445 102 D N 2.095 122.519 120.400 0.041 0.000 2.087 102 D HA -0.114 4.525 4.640 -0.001 0.000 0.218 102 D C -0.230 176.097 176.300 0.046 0.000 0.982 102 D CA 1.315 55.343 54.000 0.047 0.000 0.900 102 D CB 0.130 40.972 40.800 0.069 0.000 1.072 102 D HN 0.671 nan 8.370 nan 0.000 0.459 103 E N 1.890 122.153 120.200 0.105 0.000 2.063 103 E HA 0.210 4.560 4.350 -0.001 0.000 0.265 103 E C -2.480 174.260 176.600 0.233 0.000 0.919 103 E CA -2.167 54.317 56.400 0.139 0.000 0.756 103 E CB 1.532 31.310 29.700 0.131 0.000 1.120 103 E HN -0.031 nan 8.360 nan 0.000 0.414 104 P HA -0.026 nan 4.420 nan 0.000 0.268 104 P C -0.321 176.963 177.300 -0.026 0.000 1.204 104 P CA 0.089 63.050 63.100 -0.230 0.000 0.768 104 P CB 0.207 31.701 31.700 -0.344 0.000 0.842 105 F N 1.210 120.988 119.950 -0.287 0.000 2.688 105 F HA 0.465 4.991 4.527 -0.001 0.000 0.310 105 F C -0.003 175.823 175.800 0.044 0.000 1.098 105 F CA -1.002 56.910 58.000 -0.147 0.000 1.228 105 F CB -0.154 38.558 39.000 -0.480 0.000 1.042 105 F HN 0.132 nan 8.300 nan 0.000 0.557 106 F N -1.040 118.727 119.950 -0.306 0.000 2.713 106 F HA 0.921 5.448 4.527 -0.001 0.000 0.311 106 F C -0.266 175.438 175.800 -0.160 0.000 1.141 106 F CA -1.658 56.227 58.000 -0.191 0.000 0.939 106 F CB 0.863 39.713 39.000 -0.250 0.000 1.325 106 F HN 0.018 nan 8.300 nan 0.000 0.453 107 G N -0.384 108.558 108.800 0.237 0.000 3.013 107 G HA2 0.623 4.583 3.960 -0.001 0.000 0.278 107 G HA3 0.623 4.583 3.960 -0.001 0.000 0.278 107 G C -2.507 172.510 174.900 0.194 0.000 1.353 107 G CA -1.831 43.343 45.100 0.123 0.000 1.043 107 G HN 0.470 nan 8.290 nan 0.000 0.523 108 P HA -0.081 nan 4.420 nan 0.000 0.222 108 P C 1.042 178.371 177.300 0.048 0.000 1.147 108 P CA 0.875 64.019 63.100 0.073 0.000 0.790 108 P CB 0.479 32.202 31.700 0.039 0.000 0.780 109 E N 0.526 120.758 120.200 0.052 0.000 2.158 109 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 109 E C 1.408 178.026 176.600 0.030 0.000 0.982 109 E CA 0.857 57.280 56.400 0.038 0.000 0.823 109 E CB -0.262 29.466 29.700 0.045 0.000 0.766 109 E HN 0.205 nan 8.360 nan 0.000 0.468 110 D N 0.034 120.467 120.400 0.055 0.000 2.149 110 D HA -0.092 4.547 4.640 -0.001 0.000 0.201 110 D C 2.048 178.279 176.300 -0.114 0.000 0.972 110 D CA 0.603 54.618 54.000 0.026 0.000 0.835 110 D CB 0.148 41.008 40.800 0.099 0.000 0.966 110 D HN 0.085 nan 8.370 nan 0.000 0.476 111 V N 1.283 121.142 119.914 -0.093 0.000 2.358 111 V HA -0.184 3.935 4.120 -0.001 0.000 0.246 111 V C 2.478 178.474 176.094 -0.163 0.000 1.047 111 V CA 1.471 63.669 62.300 -0.170 0.000 1.035 111 V CB -0.375 31.415 31.823 -0.055 0.000 0.658 111 V HN 0.179 nan 8.190 nan 0.000 0.452 112 E N 0.228 120.372 120.200 -0.094 0.000 2.077 112 E HA -0.296 4.053 4.350 -0.001 0.000 0.193 112 E C 2.184 178.715 176.600 -0.114 0.000 0.989 112 E CA 1.522 57.874 56.400 -0.080 0.000 0.800 112 E CB -0.008 29.673 29.700 -0.033 0.000 0.746 112 E HN 0.591 nan 8.360 nan 0.000 0.452 113 E N 0.263 120.385 120.200 -0.130 0.000 2.153 113 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 113 E C 1.579 177.847 176.600 -0.555 0.000 0.988 113 E CA 1.328 57.644 56.400 -0.140 0.000 0.811 113 E CB -0.183 29.495 29.700 -0.036 0.000 0.746 113 E HN 0.362 nan 8.360 nan 0.000 0.466 114 A N 0.171 122.493 122.820 -0.831 0.000 1.840 114 A HA -0.062 4.258 4.320 -0.001 0.000 0.214 114 A C 2.205 179.475 177.584 -0.522 0.000 1.198 114 A CA 1.183 52.492 52.037 -1.214 0.000 0.608 114 A CB -0.761 17.779 19.000 -0.767 0.000 0.839 114 A HN 0.304 nan 8.150 nan 0.000 0.443 115 L N -0.232 120.816 121.223 -0.293 0.000 2.353 115 L HA -0.106 4.233 4.340 -0.001 0.000 0.220 115 L C 2.411 179.218 176.870 -0.104 0.000 1.133 115 L CA 0.732 55.480 54.840 -0.154 0.000 0.798 115 L CB -0.435 41.556 42.059 -0.113 0.000 0.922 115 L HN 0.516 nan 8.230 nan 0.000 0.445 116 G N -2.223 106.525 108.800 -0.087 0.000 2.920 116 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.208 116 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.208 116 G C 0.713 175.550 174.900 -0.106 0.000 1.159 116 G CA 0.008 45.072 45.100 -0.060 0.000 0.784 116 G HN 0.426 nan 8.290 nan 0.000 0.535 117 H N -0.896 118.101 119.070 -0.120 0.000 2.784 117 H HA 0.355 4.910 4.556 -0.001 0.000 0.273 117 H C 0.524 175.815 175.328 -0.062 0.000 1.112 117 H CA -0.613 55.416 56.048 -0.031 0.000 1.162 117 H CB 0.413 30.274 29.762 0.165 0.000 1.586 117 H HN 0.107 nan 8.280 nan 0.000 0.548 118 L N 1.933 123.155 121.223 -0.001 0.000 2.410 118 L HA 0.248 4.587 4.340 -0.001 0.000 0.273 118 L C 0.175 176.994 176.870 -0.086 0.000 1.144 118 L CA 0.339 55.154 54.840 -0.040 0.000 0.863 118 L CB 0.530 42.566 42.059 -0.037 0.000 1.140 118 L HN 0.125 nan 8.230 nan 0.000 0.463 119 R N 4.958 125.371 120.500 -0.144 0.000 2.534 119 R HA 0.420 4.759 4.340 -0.001 0.000 0.301 119 R C -2.479 173.841 176.300 0.034 0.000 0.961 119 R CA -1.859 54.171 56.100 -0.117 0.000 0.871 119 R CB 2.010 32.128 30.300 -0.304 0.000 1.170 119 R HN 0.356 nan 8.270 nan 0.000 0.446 120 P HA 0.098 nan 4.420 nan 0.000 0.271 120 P C -1.067 176.335 177.300 0.170 0.000 1.216 120 P CA -0.343 62.819 63.100 0.104 0.000 0.776 120 P CB 1.079 32.815 31.700 0.060 0.000 0.881 121 L N 2.446 123.775 121.223 0.177 0.000 2.580 121 L HA 0.389 4.728 4.340 -0.001 0.000 0.266 121 L C -0.553 176.402 176.870 0.140 0.000 0.955 121 L CA -0.305 54.615 54.840 0.134 0.000 0.886 121 L CB 1.562 43.669 42.059 0.080 0.000 1.263 121 L HN 0.205 nan 8.230 nan 0.000 0.406 122 E N 2.630 122.843 120.200 0.023 0.000 2.302 122 E HA 0.321 4.671 4.350 -0.001 0.000 0.255 122 E C -1.029 175.514 176.600 -0.095 0.000 1.099 122 E CA -0.604 55.745 56.400 -0.084 0.000 0.929 122 E CB 0.443 30.117 29.700 -0.044 0.000 1.203 122 E HN 0.412 nan 8.360 nan 0.000 0.459 123 Y N 0.195 120.515 120.300 0.033 0.000 2.721 123 Y HA 0.211 4.761 4.550 -0.001 0.000 0.329 123 Y C 1.744 177.584 175.900 -0.100 0.000 1.211 123 Y CA 1.499 59.572 58.100 -0.046 0.000 1.512 123 Y CB -0.138 38.277 38.460 -0.075 0.000 1.249 123 Y HN 0.767 nan 8.280 nan 0.000 0.549 124 G N 1.652 110.423 108.800 -0.048 0.000 2.205 124 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.261 124 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.261 124 G C 0.007 174.757 174.900 -0.249 0.000 0.980 124 G CA 0.017 45.030 45.100 -0.144 0.000 0.632 124 G HN 0.592 nan 8.290 nan 0.000 0.533 125 E N -0.643 119.411 120.200 -0.244 0.000 2.301 125 E HA 0.435 4.784 4.350 -0.001 0.000 0.275 125 E C -0.532 175.838 176.600 -0.384 0.000 1.030 125 E CA -0.627 55.666 56.400 -0.179 0.000 0.852 125 E CB 0.684 30.326 29.700 -0.095 0.000 1.060 125 E HN 0.357 nan 8.360 nan 0.000 0.401 126 W N 2.952 124.200 121.300 -0.086 0.000 2.433 126 W HA 0.322 4.981 4.660 -0.001 0.000 0.315 126 W C -0.519 175.907 176.519 -0.154 0.000 1.087 126 W CA -0.660 56.615 57.345 -0.116 0.000 1.205 126 W CB 0.711 30.125 29.460 -0.077 0.000 1.288 126 W HN 0.313 nan 8.180 nan 0.000 0.504 127 L N 5.080 126.284 121.223 -0.033 0.000 2.307 127 L HA 0.585 4.924 4.340 -0.001 0.000 0.284 127 L C -0.444 176.396 176.870 -0.050 0.000 1.023 127 L CA -0.888 53.855 54.840 -0.162 0.000 0.810 127 L CB 0.634 42.421 42.059 -0.453 0.000 1.231 127 L HN 0.297 nan 8.230 nan 0.000 0.423 128 R N 6.577 127.051 120.500 -0.043 0.000 2.387 128 R HA 0.636 4.976 4.340 -0.001 0.000 0.314 128 R C -1.550 174.735 176.300 -0.026 0.000 0.958 128 R CA -0.615 55.477 56.100 -0.013 0.000 0.846 128 R CB 1.439 31.739 30.300 -0.000 0.000 1.147 128 R HN 0.665 nan 8.270 nan 0.000 0.447 129 L N 2.038 123.250 121.223 -0.018 0.000 2.491 129 L HA 0.363 4.702 4.340 -0.001 0.000 0.267 129 L C 0.850 177.719 176.870 -0.001 0.000 0.971 129 L CA -0.555 54.281 54.840 -0.006 0.000 0.857 129 L CB 1.901 43.955 42.059 -0.009 0.000 1.226 129 L HN 0.928 nan 8.230 nan 0.000 0.408 130 G N 2.779 111.580 108.800 0.002 0.000 2.574 130 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.286 130 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.286 130 G C 0.564 175.461 174.900 -0.005 0.000 1.212 130 G CA 0.444 45.543 45.100 -0.001 0.000 0.979 130 G HN 0.949 nan 8.290 nan 0.000 0.557 131 A N -0.741 122.075 122.820 -0.006 0.000 2.462 131 A HA 0.654 4.973 4.320 -0.001 0.000 0.261 131 A C 0.482 178.062 177.584 -0.007 0.000 1.323 131 A CA 1.074 53.105 52.037 -0.010 0.000 0.913 131 A CB -0.108 18.885 19.000 -0.011 0.000 1.028 131 A HN 1.588 nan 8.150 nan 0.000 0.511 132 L N -0.125 121.098 121.223 -0.001 0.000 2.325 132 L HA 0.690 5.029 4.340 -0.001 0.000 0.278 132 L C -0.507 176.379 176.870 0.025 0.000 1.023 132 L CA -0.011 54.835 54.840 0.010 0.000 0.811 132 L CB 2.065 44.128 42.059 0.006 0.000 1.249 132 L HN -0.000 nan 8.230 nan 0.000 0.431 133 S N 5.226 120.966 115.700 0.067 0.000 2.502 133 S HA 0.804 5.273 4.470 -0.001 0.000 0.304 133 S C -0.880 173.869 174.600 0.249 0.000 1.097 133 S CA -0.503 57.792 58.200 0.160 0.000 1.045 133 S CB 1.213 64.487 63.200 0.122 0.000 1.019 133 S HN 0.519 nan 8.310 nan 0.000 0.481 134 L N 2.100 123.429 121.223 0.177 0.000 2.370 134 L HA 0.960 5.299 4.340 -0.001 0.000 0.266 134 L C -0.360 176.302 176.870 -0.348 0.000 1.002 134 L CA -0.702 54.113 54.840 -0.042 0.000 0.818 134 L CB 2.002 43.959 42.059 -0.170 0.000 1.325 134 L HN 0.758 nan 8.230 nan 0.000 0.418 135 A N 1.437 123.910 122.820 -0.579 0.000 2.549 135 A HA 0.810 5.129 4.320 -0.001 0.000 0.297 135 A C -1.542 175.735 177.584 -0.512 0.000 1.061 135 A CA -0.415 51.099 52.037 -0.871 0.000 0.690 135 A CB 1.170 19.128 19.000 -1.737 0.000 1.287 135 A HN 0.362 nan 8.150 nan 0.000 0.402 136 F N 0.884 120.589 119.950 -0.409 0.000 2.375 136 F HA 0.628 5.154 4.527 -0.001 0.000 0.333 136 F C 1.124 176.674 175.800 -0.417 0.000 1.104 136 F CA -0.150 57.645 58.000 -0.342 0.000 1.149 136 F CB 1.875 40.689 39.000 -0.310 0.000 1.190 136 F HN 0.724 nan 8.300 nan 0.000 0.533 137 G N 0.943 109.400 108.800 -0.572 0.000 2.498 137 G HA2 0.453 4.412 3.960 -0.001 0.000 0.312 137 G HA3 0.453 4.412 3.960 -0.001 0.000 0.312 137 G C -1.536 172.891 174.900 -0.788 0.000 1.230 137 G CA -0.742 43.670 45.100 -1.147 0.000 0.968 137 G HN 0.435 nan 8.290 nan 0.000 0.481 138 Q N 0.317 119.869 119.800 -0.413 0.000 2.286 138 Q HA 0.504 4.844 4.340 -0.001 0.000 0.265 138 Q C 0.825 176.876 176.000 0.084 0.000 1.080 138 Q CA 0.601 56.231 55.803 -0.288 0.000 0.906 138 Q CB 1.112 29.614 28.738 -0.393 0.000 1.227 138 Q HN 0.571 nan 8.270 nan 0.000 0.409 139 A N 3.705 126.568 122.820 0.071 0.000 2.095 139 A HA 0.357 4.676 4.320 -0.001 0.000 0.212 139 A C 1.355 178.922 177.584 -0.028 0.000 1.162 139 A CA 0.463 52.561 52.037 0.102 0.000 0.753 139 A CB -0.531 18.482 19.000 0.021 0.000 0.840 139 A HN 1.336 nan 8.150 nan 0.000 0.468 140 G N -0.690 108.073 108.800 -0.062 0.000 2.356 140 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.296 140 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.296 140 G C 0.467 175.311 174.900 -0.094 0.000 1.022 140 G CA 1.273 46.319 45.100 -0.089 0.000 0.961 140 G HN 0.886 nan 8.290 nan 0.000 0.510 141 H N -0.965 117.954 119.070 -0.251 0.000 2.545 141 H HA 0.631 5.187 4.556 -0.001 0.000 0.283 141 H C 1.053 176.175 175.328 -0.343 0.000 0.997 141 H CA 1.100 56.945 56.048 -0.339 0.000 1.269 141 H CB 0.347 29.817 29.762 -0.487 0.000 1.451 141 H HN 0.397 nan 8.280 nan 0.000 0.508 142 L N 0.015 120.960 121.223 -0.463 0.000 2.568 142 L HA 0.395 4.735 4.340 -0.001 0.000 0.257 142 L C -2.551 174.113 176.870 -0.344 0.000 1.024 142 L CA -2.481 52.074 54.840 -0.476 0.000 0.854 142 L CB 2.723 44.397 42.059 -0.641 0.000 1.460 142 L HN -0.033 nan 8.230 nan 0.000 0.409 143 P HA 0.139 nan 4.420 nan 0.000 0.265 143 P C 0.475 177.467 177.300 -0.514 0.000 1.222 143 P CA 0.840 63.645 63.100 -0.492 0.000 0.767 143 P CB 0.447 31.739 31.700 -0.680 0.000 0.801 144 G N 2.265 110.808 108.800 -0.428 0.000 2.157 144 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.239 144 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.239 144 G C 0.329 175.036 174.900 -0.322 0.000 0.982 144 G CA 0.135 44.929 45.100 -0.510 0.000 0.650 144 G HN 0.726 nan 8.290 nan 0.000 0.527 145 S N -0.211 115.371 115.700 -0.196 0.000 2.580 145 S HA 0.879 5.348 4.470 -0.001 0.000 0.274 145 S C 0.277 174.821 174.600 -0.093 0.000 1.329 145 S CA 0.881 58.980 58.200 -0.168 0.000 1.036 145 S CB 2.184 65.272 63.200 -0.186 0.000 0.919 145 S HN 2.055 nan 8.310 nan 0.000 0.515 146 A N 1.858 124.563 122.820 -0.192 0.000 2.593 146 A HA 0.817 5.136 4.320 -0.001 0.000 0.290 146 A C -0.769 176.780 177.584 -0.057 0.000 1.126 146 A CA -1.132 50.803 52.037 -0.170 0.000 0.695 146 A CB 0.787 19.475 19.000 -0.520 0.000 1.290 146 A HN 1.280 nan 8.150 nan 0.000 0.414 147 F N -0.861 119.110 119.950 0.034 0.000 2.557 147 F HA 0.878 5.405 4.527 -0.001 0.000 0.336 147 F C -0.553 175.367 175.800 0.199 0.000 1.058 147 F CA -1.284 56.729 58.000 0.021 0.000 0.988 147 F CB 1.222 40.278 39.000 0.093 0.000 1.275 147 F HN 0.304 nan 8.300 nan 0.000 0.488 148 V N 2.034 122.238 119.914 0.484 0.000 2.555 148 V HA 0.559 4.679 4.120 -0.001 0.000 0.302 148 V C -0.632 175.682 176.094 0.365 0.000 1.038 148 V CA -0.859 61.667 62.300 0.378 0.000 0.887 148 V CB 1.676 33.728 31.823 0.382 0.000 0.991 148 V HN 0.739 nan 8.190 nan 0.000 0.434 149 V N 3.388 123.419 119.914 0.195 0.000 2.448 149 V HA 0.853 4.972 4.120 -0.001 0.000 0.295 149 V C 0.126 176.299 176.094 0.131 0.000 1.025 149 V CA -0.425 61.989 62.300 0.190 0.000 0.859 149 V CB 1.635 33.560 31.823 0.170 0.000 0.988 149 V HN 1.018 nan 8.190 nan 0.000 0.431 150 A N 4.269 127.182 122.820 0.155 0.000 2.353 150 A HA 0.783 5.102 4.320 -0.001 0.000 0.299 150 A C -0.847 176.817 177.584 0.133 0.000 1.089 150 A CA -0.561 51.554 52.037 0.130 0.000 0.736 150 A CB 1.736 20.788 19.000 0.087 0.000 1.195 150 A HN 0.597 nan 8.150 nan 0.000 0.447 151 Q N 1.543 121.432 119.800 0.148 0.000 2.333 151 Q HA 0.719 5.058 4.340 -0.001 0.000 0.267 151 Q C -0.572 175.458 176.000 0.049 0.000 1.012 151 Q CA -0.144 55.716 55.803 0.095 0.000 0.824 151 Q CB 1.983 30.776 28.738 0.091 0.000 1.290 151 Q HN 1.437 nan 8.270 nan 0.000 0.449 152 G N 1.820 110.635 108.800 0.025 0.000 2.596 152 G HA2 0.334 4.294 3.960 -0.001 0.000 0.296 152 G HA3 0.334 4.294 3.960 -0.001 0.000 0.296 152 G C -1.147 173.754 174.900 0.002 0.000 1.513 152 G CA -0.438 44.667 45.100 0.008 0.000 0.851 152 G HN 0.679 nan 8.290 nan 0.000 0.548 153 E N -0.719 119.477 120.200 -0.006 0.000 2.539 153 E HA -0.242 4.107 4.350 -0.001 0.000 0.253 153 E C 1.425 178.021 176.600 -0.008 0.000 1.145 153 E CA 1.343 57.738 56.400 -0.007 0.000 0.738 153 E CB -1.339 28.358 29.700 -0.005 0.000 1.308 153 E HN 2.485 nan 8.360 nan 0.000 0.409 154 G N -0.140 108.654 108.800 -0.010 0.000 2.155 154 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.257 154 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.257 154 G C 0.158 175.056 174.900 -0.004 0.000 0.983 154 G CA 0.773 45.867 45.100 -0.011 0.000 0.676 154 G HN 0.232 nan 8.290 nan 0.000 0.528 155 R N -0.540 119.961 120.500 0.002 0.000 2.854 155 R HA 0.709 5.049 4.340 -0.001 0.000 0.271 155 R C -0.918 175.395 176.300 0.022 0.000 0.996 155 R CA -0.464 55.641 56.100 0.008 0.000 0.961 155 R CB 1.722 32.026 30.300 0.007 0.000 1.182 155 R HN 0.120 nan 8.270 nan 0.000 0.479 156 T N 2.259 116.830 114.554 0.027 0.000 2.841 156 T HA 0.415 4.765 4.350 -0.001 0.000 0.285 156 T C -1.027 173.703 174.700 0.050 0.000 0.991 156 T CA -0.580 61.549 62.100 0.048 0.000 0.966 156 T CB 1.284 70.182 68.868 0.050 0.000 0.962 156 T HN 0.302 nan 8.240 nan 0.000 0.438 157 L N 4.370 125.636 121.223 0.072 0.000 2.346 157 L HA 0.881 5.220 4.340 -0.001 0.000 0.274 157 L C -1.393 175.552 176.870 0.125 0.000 1.007 157 L CA -0.602 54.285 54.840 0.079 0.000 0.818 157 L CB 1.770 43.870 42.059 0.069 0.000 1.284 157 L HN 0.442 nan 8.230 nan 0.000 0.424 158 V N 5.207 125.202 119.914 0.135 0.000 2.483 158 V HA 0.355 4.474 4.120 -0.001 0.000 0.297 158 V C -1.238 175.026 176.094 0.283 0.000 1.027 158 V CA -0.505 61.917 62.300 0.204 0.000 0.855 158 V CB 1.438 33.324 31.823 0.106 0.000 0.995 158 V HN 0.735 nan 8.190 nan 0.000 0.424 159 Y N 4.031 124.453 120.300 0.203 0.000 2.334 159 Y HA 0.353 4.902 4.550 -0.001 0.000 0.336 159 Y C 1.472 177.521 175.900 0.249 0.000 0.960 159 Y CA -0.158 58.037 58.100 0.158 0.000 1.164 159 Y CB 2.114 40.643 38.460 0.114 0.000 1.155 159 Y HN 0.753 nan 8.280 nan 0.000 0.478 160 S N 3.975 119.613 115.700 -0.103 0.000 2.423 160 S HA 0.156 4.625 4.470 -0.001 0.000 0.231 160 S C 1.318 175.576 174.600 -0.571 0.000 1.014 160 S CA 0.678 58.684 58.200 -0.323 0.000 0.965 160 S CB -0.795 62.136 63.200 -0.450 0.000 0.785 160 S HN 1.481 nan 8.310 nan 0.000 0.495 161 G N 1.631 109.730 108.800 -1.169 0.000 2.566 161 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.280 161 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.280 161 G C -1.028 173.660 174.900 -0.353 0.000 1.225 161 G CA 0.306 45.000 45.100 -0.677 0.000 0.966 161 G HN 0.520 nan 8.290 nan 0.000 0.560 162 D N 0.761 120.961 120.400 -0.333 0.000 2.233 162 D HA 0.581 5.220 4.640 -0.001 0.000 0.240 162 D C 0.383 176.345 176.300 -0.563 0.000 1.074 162 D CA -0.238 53.433 54.000 -0.548 0.000 0.838 162 D CB 1.284 41.473 40.800 -1.018 0.000 1.124 162 D HN 0.465 nan 8.370 nan 0.000 0.475 163 L N 1.952 122.893 121.223 -0.470 0.000 2.292 163 L HA 0.430 4.769 4.340 -0.001 0.000 0.284 163 L C 1.399 178.119 176.870 -0.250 0.000 1.065 163 L CA -0.524 54.056 54.840 -0.433 0.000 0.806 163 L CB 1.262 42.961 42.059 -0.600 0.000 1.175 163 L HN 0.327 nan 8.230 nan 0.000 0.431 164 G N 2.010 110.716 108.800 -0.156 0.000 2.621 164 G HA2 0.020 3.979 3.960 -0.001 0.000 0.271 164 G HA3 0.020 3.979 3.960 -0.001 0.000 0.271 164 G C -0.418 174.453 174.900 -0.049 0.000 1.236 164 G CA -0.517 44.550 45.100 -0.054 0.000 0.958 164 G HN 0.761 nan 8.290 nan 0.000 0.512 165 N N -0.816 117.860 118.700 -0.041 0.000 2.439 165 N HA 0.146 4.885 4.740 -0.001 0.000 0.249 165 N C 1.719 177.186 175.510 -0.072 0.000 1.003 165 N CA -0.595 52.438 53.050 -0.028 0.000 0.942 165 N CB 0.647 39.105 38.487 -0.048 0.000 1.115 165 N HN 0.567 nan 8.380 nan 0.000 0.505 166 R N 2.937 123.410 120.500 -0.045 0.000 2.189 166 R HA -0.089 4.250 4.340 -0.001 0.000 0.223 166 R C 0.788 177.035 176.300 -0.087 0.000 1.092 166 R CA 1.167 57.235 56.100 -0.054 0.000 0.989 166 R CB -0.072 30.220 30.300 -0.013 0.000 0.876 166 R HN 0.611 nan 8.270 nan 0.000 0.457 167 E N 1.373 121.516 120.200 -0.096 0.000 2.072 167 E HA -0.067 4.283 4.350 -0.001 0.000 0.191 167 E C 0.149 176.519 176.600 -0.383 0.000 0.985 167 E CA 0.775 57.099 56.400 -0.127 0.000 0.801 167 E CB 0.069 29.758 29.700 -0.018 0.000 0.750 167 E HN 0.343 nan 8.360 nan 0.000 0.452 168 K N 0.969 121.003 120.400 -0.610 0.000 2.393 168 K HA -0.079 4.241 4.320 -0.001 0.000 0.264 168 K C 0.388 176.660 176.600 -0.547 0.000 0.979 168 K CA 0.598 56.250 56.287 -1.059 0.000 0.893 168 K CB 0.301 32.435 32.500 -0.609 0.000 0.967 168 K HN 0.059 nan 8.250 nan 0.000 0.521 169 D N -0.039 120.122 120.400 -0.399 0.000 2.479 169 D HA -0.008 4.631 4.640 -0.001 0.000 0.221 169 D C 1.482 177.747 176.300 -0.059 0.000 1.104 169 D CA 0.368 54.305 54.000 -0.106 0.000 0.849 169 D CB 0.386 41.229 40.800 0.073 0.000 1.072 169 D HN 0.135 nan 8.370 nan 0.000 0.502 170 V N 1.195 121.058 119.914 -0.086 0.000 2.626 170 V HA -0.046 4.073 4.120 -0.001 0.000 0.252 170 V C 1.224 177.343 176.094 0.042 0.000 1.067 170 V CA 1.058 63.284 62.300 -0.123 0.000 1.081 170 V CB -0.125 31.679 31.823 -0.032 0.000 0.686 170 V HN 0.090 nan 8.190 nan 0.000 0.468 171 L N 1.096 122.321 121.223 0.004 0.000 2.333 171 L HA 0.480 4.819 4.340 -0.001 0.000 0.269 171 L C -2.350 174.500 176.870 -0.033 0.000 1.010 171 L CA -2.009 52.834 54.840 0.006 0.000 0.818 171 L CB 2.121 44.151 42.059 -0.047 0.000 1.306 171 L HN -0.026 nan 8.230 nan 0.000 0.430 172 P HA 0.076 nan 4.420 nan 0.000 0.272 172 P C -1.249 176.011 177.300 -0.067 0.000 1.223 172 P CA -0.394 62.671 63.100 -0.058 0.000 0.784 172 P CB 0.653 32.298 31.700 -0.092 0.000 0.923 173 D N 2.188 122.559 120.400 -0.048 0.000 2.382 173 D HA 0.211 4.850 4.640 -0.001 0.000 0.240 173 D C -2.063 174.232 176.300 -0.009 0.000 1.146 173 D CA -0.663 53.321 54.000 -0.028 0.000 0.897 173 D CB -0.933 39.862 40.800 -0.008 0.000 1.197 173 D HN 0.249 nan 8.370 nan 0.000 0.432 174 P HA 0.102 nan 4.420 nan 0.000 0.275 174 P C -0.633 176.792 177.300 0.208 0.000 1.227 174 P CA -0.331 62.836 63.100 0.111 0.000 0.781 174 P CB 0.887 32.628 31.700 0.069 0.000 0.906 175 S N 3.062 118.952 115.700 0.316 0.000 2.601 175 S HA 0.301 4.770 4.470 -0.001 0.000 0.271 175 S C 0.042 174.868 174.600 0.377 0.000 1.305 175 S CA -0.630 57.753 58.200 0.305 0.000 1.022 175 S CB -0.130 63.249 63.200 0.298 0.000 0.940 175 S HN 0.237 nan 8.310 nan 0.000 0.525 176 L N 4.817 126.123 121.223 0.138 0.000 2.452 176 L HA 0.392 4.732 4.340 -0.001 0.000 0.267 176 L C -1.600 175.117 176.870 -0.256 0.000 1.188 176 L CA -1.681 53.070 54.840 -0.149 0.000 0.821 176 L CB 0.428 42.397 42.059 -0.151 0.000 1.102 176 L HN 0.614 nan 8.230 nan 0.000 0.470 177 P HA 0.324 nan 4.420 nan 0.000 0.281 177 P C -2.690 174.425 177.300 -0.308 0.000 1.264 177 P CA -1.572 61.147 63.100 -0.635 0.000 0.824 177 P CB 0.500 31.433 31.700 -1.278 0.000 1.092 178 P HA 0.186 nan 4.420 nan 0.000 0.276 178 P C -0.296 176.942 177.300 -0.104 0.000 1.252 178 P CA -0.517 62.553 63.100 -0.049 0.000 0.802 178 P CB 0.498 32.233 31.700 0.059 0.000 1.035 179 L N 0.944 122.124 121.223 -0.072 0.000 2.490 179 L HA 0.412 4.751 4.340 -0.001 0.000 0.274 179 L C -0.291 176.551 176.870 -0.046 0.000 1.201 179 L CA 0.330 55.125 54.840 -0.075 0.000 0.869 179 L CB -0.607 41.422 42.059 -0.050 0.000 1.123 179 L HN 0.600 nan 8.230 nan 0.000 0.484 180 A N 3.745 126.533 122.820 -0.052 0.000 2.498 180 A HA 0.473 4.792 4.320 -0.001 0.000 0.298 180 A C 0.368 177.943 177.584 -0.016 0.000 1.075 180 A CA -0.524 51.501 52.037 -0.020 0.000 0.714 180 A CB 0.813 19.806 19.000 -0.012 0.000 1.299 180 A HN 0.767 nan 8.150 nan 0.000 0.407 181 D N -0.417 119.982 120.400 -0.002 0.000 2.219 181 D HA 0.020 4.660 4.640 -0.001 0.000 0.205 181 D C 0.006 176.306 176.300 -0.001 0.000 0.970 181 D CA 1.681 55.680 54.000 -0.003 0.000 0.851 181 D CB 0.156 40.957 40.800 0.002 0.000 0.943 181 D HN 0.319 nan 8.370 nan 0.000 0.488 182 L N -0.004 121.223 121.223 0.006 0.000 2.526 182 L HA 0.299 4.638 4.340 -0.001 0.000 0.263 182 L C -1.697 175.189 176.870 0.027 0.000 0.943 182 L CA -0.656 54.191 54.840 0.012 0.000 0.859 182 L CB 2.465 44.530 42.059 0.011 0.000 1.313 182 L HN -0.353 nan 8.230 nan 0.000 0.406 183 V N 5.363 125.297 119.914 0.033 0.000 2.378 183 V HA 0.454 4.573 4.120 -0.001 0.000 0.288 183 V C -0.509 175.641 176.094 0.094 0.000 1.016 183 V CA -0.519 61.823 62.300 0.070 0.000 0.840 183 V CB 1.505 33.359 31.823 0.052 0.000 0.994 183 V HN 0.665 nan 8.190 nan 0.000 0.431 184 L N 5.593 126.891 121.223 0.125 0.000 2.268 184 L HA 0.804 5.143 4.340 -0.001 0.000 0.289 184 L C 0.282 177.263 176.870 0.185 0.000 1.064 184 L CA 0.307 55.208 54.840 0.101 0.000 0.824 184 L CB 0.470 42.544 42.059 0.024 0.000 1.202 184 L HN 0.782 nan 8.230 nan 0.000 0.433 185 A N 4.054 126.954 122.820 0.133 0.000 2.401 185 A HA 0.710 5.029 4.320 -0.001 0.000 0.310 185 A C -0.718 176.907 177.584 0.069 0.000 1.075 185 A CA -0.728 51.375 52.037 0.109 0.000 0.746 185 A CB 1.012 20.108 19.000 0.159 0.000 1.277 185 A HN 0.753 nan 8.150 nan 0.000 0.425 186 E N 0.407 120.606 120.200 -0.002 0.000 2.373 186 E HA 0.520 4.870 4.350 -0.001 0.000 0.263 186 E C 0.446 177.051 176.600 0.008 0.000 1.073 186 E CA 0.029 56.434 56.400 0.008 0.000 0.894 186 E CB 0.944 30.549 29.700 -0.158 0.000 1.008 186 E HN 0.724 nan 8.360 nan 0.000 0.420 187 G N 1.498 110.325 108.800 0.045 0.000 4.867 187 G HA2 0.047 4.006 3.960 -0.001 0.000 0.258 187 G HA3 0.047 4.006 3.960 -0.001 0.000 0.258 187 G C 0.539 175.439 174.900 0.001 0.000 0.999 187 G CA -0.043 45.073 45.100 0.027 0.000 0.797 187 G HN 0.509 nan 8.290 nan 0.000 0.505 188 T N 0.371 114.916 114.554 -0.016 0.000 2.649 188 T HA -0.245 4.104 4.350 -0.001 0.000 0.268 188 T C 0.947 175.484 174.700 -0.271 0.000 1.036 188 T CA 1.481 63.482 62.100 -0.165 0.000 1.157 188 T CB -0.228 68.424 68.868 -0.359 0.000 0.861 188 T HN 0.371 nan 8.240 nan 0.000 0.445 189 Y N 0.587 120.822 120.300 -0.108 0.000 2.685 189 Y HA 0.512 5.061 4.550 -0.001 0.000 0.339 189 Y C 1.600 177.454 175.900 -0.076 0.000 0.961 189 Y CA -1.114 56.933 58.100 -0.087 0.000 1.330 189 Y CB 0.099 38.492 38.460 -0.112 0.000 1.269 189 Y HN 0.178 nan 8.280 nan 0.000 0.566 190 G N -0.196 108.626 108.800 0.036 0.000 2.776 190 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.209 190 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.209 190 G C 1.122 176.036 174.900 0.024 0.000 1.145 190 G CA 0.940 46.057 45.100 0.028 0.000 0.791 190 G HN 0.499 nan 8.290 nan 0.000 0.530 191 D N -0.232 120.184 120.400 0.026 0.000 2.379 191 D HA 0.043 4.682 4.640 -0.001 0.000 0.218 191 D C 1.203 177.531 176.300 0.045 0.000 1.006 191 D CA 0.006 54.023 54.000 0.028 0.000 0.893 191 D CB 0.151 40.962 40.800 0.018 0.000 1.019 191 D HN 0.512 nan 8.370 nan 0.000 0.503 192 R N -0.422 120.119 120.500 0.067 0.000 2.739 192 R HA 0.582 4.921 4.340 -0.001 0.000 0.271 192 R C -3.238 173.055 176.300 -0.012 0.000 1.010 192 R CA -1.560 54.574 56.100 0.057 0.000 0.897 192 R CB 1.702 32.064 30.300 0.104 0.000 1.236 192 R HN -0.194 nan 8.270 nan 0.000 0.466 193 P HA 0.256 nan 4.420 nan 0.000 0.281 193 P C -0.879 176.351 177.300 -0.116 0.000 1.264 193 P CA -0.406 62.619 63.100 -0.125 0.000 0.824 193 P CB 0.927 32.609 31.700 -0.031 0.000 1.092 194 H N 0.052 119.123 119.070 0.002 0.000 2.505 194 H HA 0.300 4.855 4.556 -0.001 0.000 0.358 194 H C 0.578 175.926 175.328 0.034 0.000 1.304 194 H CA -0.206 55.842 56.048 -0.001 0.000 1.393 194 H CB 0.680 30.407 29.762 -0.059 0.000 1.591 194 H HN 0.355 nan 8.280 nan 0.000 0.595 195 R N 1.416 122.036 120.500 0.199 0.000 2.340 195 R HA 0.172 4.511 4.340 -0.001 0.000 0.300 195 R C -2.400 173.958 176.300 0.097 0.000 1.069 195 R CA -1.534 54.639 56.100 0.121 0.000 0.984 195 R CB 0.081 30.445 30.300 0.108 0.000 1.003 195 R HN 0.316 nan 8.270 nan 0.000 0.459 196 P HA -0.159 nan 4.420 nan 0.000 0.259 196 P C -0.490 176.842 177.300 0.052 0.000 1.163 196 P CA 0.649 63.793 63.100 0.073 0.000 0.760 196 P CB 0.193 31.925 31.700 0.053 0.000 0.762 197 Y N 5.173 125.436 120.300 -0.062 0.000 2.256 197 Y HA -0.299 4.251 4.550 -0.001 0.000 0.288 197 Y C 2.108 177.941 175.900 -0.112 0.000 1.155 197 Y CA 1.429 59.445 58.100 -0.141 0.000 1.203 197 Y CB -0.000 38.379 38.460 -0.135 0.000 0.980 197 Y HN 0.225 nan 8.280 nan 0.000 0.530 198 R N 0.948 121.468 120.500 0.033 0.000 2.171 198 R HA -0.254 4.085 4.340 -0.001 0.000 0.226 198 R C 2.245 178.482 176.300 -0.105 0.000 1.113 198 R CA 2.294 58.387 56.100 -0.011 0.000 0.887 198 R CB -1.338 28.983 30.300 0.035 0.000 0.830 198 R HN 0.712 nan 8.270 nan 0.000 0.432 199 E N -0.057 120.105 120.200 -0.063 0.000 2.085 199 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 199 E C 1.811 178.352 176.600 -0.099 0.000 0.994 199 E CA 1.757 58.121 56.400 -0.061 0.000 0.801 199 E CB -0.696 28.992 29.700 -0.021 0.000 0.743 199 E HN 0.217 nan 8.360 nan 0.000 0.453 200 T N 1.154 115.618 114.554 -0.149 0.000 2.685 200 T HA -0.172 4.177 4.350 -0.001 0.000 0.268 200 T C 2.033 176.602 174.700 -0.218 0.000 1.034 200 T CA 1.789 63.780 62.100 -0.182 0.000 1.149 200 T CB -0.334 68.331 68.868 -0.338 0.000 0.860 200 T HN 0.086 nan 8.240 nan 0.000 0.449 201 V N 1.176 120.837 119.914 -0.422 0.000 2.453 201 V HA -0.130 3.989 4.120 -0.001 0.000 0.247 201 V C 2.520 178.544 176.094 -0.116 0.000 1.048 201 V CA 1.460 63.568 62.300 -0.321 0.000 1.049 201 V CB -0.588 30.959 31.823 -0.459 0.000 0.672 201 V HN 0.401 nan 8.190 nan 0.000 0.457 202 R N 0.337 120.759 120.500 -0.130 0.000 2.075 202 R HA -0.214 4.125 4.340 -0.001 0.000 0.230 202 R C 2.422 178.692 176.300 -0.049 0.000 1.140 202 R CA 1.979 58.022 56.100 -0.095 0.000 0.928 202 R CB -0.525 29.733 30.300 -0.070 0.000 0.834 202 R HN 0.587 nan 8.270 nan 0.000 0.429 203 E N 0.465 120.651 120.200 -0.024 0.000 2.097 203 E HA -0.260 4.089 4.350 -0.001 0.000 0.196 203 E C 1.779 178.381 176.600 0.003 0.000 1.000 203 E CA 1.452 57.840 56.400 -0.020 0.000 0.804 203 E CB -0.180 29.519 29.700 -0.002 0.000 0.740 203 E HN 0.311 nan 8.360 nan 0.000 0.454 204 F N 0.884 120.814 119.950 -0.033 0.000 2.202 204 F HA -0.173 4.354 4.527 -0.001 0.000 0.301 204 F C 1.797 177.575 175.800 -0.038 0.000 1.082 204 F CA 1.239 59.248 58.000 0.016 0.000 1.313 204 F CB 0.066 39.176 39.000 0.184 0.000 1.024 204 F HN 0.023 nan 8.300 nan 0.000 0.495 205 L N -0.290 120.891 121.223 -0.070 0.000 2.179 205 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 205 L C 2.255 179.015 176.870 -0.182 0.000 1.096 205 L CA 1.050 55.789 54.840 -0.167 0.000 0.779 205 L CB -0.656 41.325 42.059 -0.129 0.000 0.922 205 L HN 0.153 nan 8.230 nan 0.000 0.443 206 E N 0.682 120.795 120.200 -0.145 0.000 2.028 206 E HA -0.201 4.149 4.350 -0.001 0.000 0.191 206 E C 2.268 178.769 176.600 -0.165 0.000 0.988 206 E CA 1.224 57.547 56.400 -0.129 0.000 0.799 206 E CB -0.103 29.535 29.700 -0.105 0.000 0.755 206 E HN 0.436 nan 8.360 nan 0.000 0.447 207 I N 1.258 121.693 120.570 -0.224 0.000 2.264 207 I HA -0.295 3.875 4.170 -0.001 0.000 0.248 207 I C 2.358 178.335 176.117 -0.233 0.000 1.111 207 I CA 0.946 62.099 61.300 -0.245 0.000 1.382 207 I CB -0.285 37.525 38.000 -0.317 0.000 1.060 207 I HN 0.128 nan 8.210 nan 0.000 0.418 208 L N 0.325 121.351 121.223 -0.328 0.000 1.988 208 L HA -0.204 4.135 4.340 -0.001 0.000 0.207 208 L C 2.628 179.398 176.870 -0.167 0.000 1.071 208 L CA 1.599 56.260 54.840 -0.298 0.000 0.744 208 L CB -0.617 41.211 42.059 -0.385 0.000 0.893 208 L HN 0.243 nan 8.230 nan 0.000 0.433 209 E N 0.262 120.377 120.200 -0.140 0.000 2.012 209 E HA -0.314 4.035 4.350 -0.001 0.000 0.197 209 E C 2.105 178.663 176.600 -0.070 0.000 1.007 209 E CA 1.497 57.843 56.400 -0.089 0.000 0.816 209 E CB -0.211 29.444 29.700 -0.074 0.000 0.762 209 E HN 0.284 nan 8.360 nan 0.000 0.451 210 K N 0.360 120.718 120.400 -0.071 0.000 2.127 210 K HA -0.262 4.057 4.320 -0.001 0.000 0.212 210 K C 2.283 178.859 176.600 -0.039 0.000 1.050 210 K CA 2.349 58.606 56.287 -0.049 0.000 0.929 210 K CB -0.193 32.277 32.500 -0.050 0.000 0.715 210 K HN 0.309 nan 8.250 nan 0.000 0.457 211 T N -1.219 113.305 114.554 -0.049 0.000 2.814 211 T HA -0.004 4.345 4.350 -0.001 0.000 0.254 211 T C 2.065 176.745 174.700 -0.034 0.000 1.037 211 T CA 0.733 62.811 62.100 -0.036 0.000 1.143 211 T CB -0.418 68.427 68.868 -0.038 0.000 0.866 211 T HN 0.185 nan 8.240 nan 0.000 0.431 212 L N 1.433 122.629 121.223 -0.045 0.000 2.191 212 L HA -0.067 4.272 4.340 -0.001 0.000 0.212 212 L C 3.052 179.908 176.870 -0.023 0.000 1.103 212 L CA 1.064 55.886 54.840 -0.031 0.000 0.769 212 L CB -0.698 41.337 42.059 -0.040 0.000 0.908 212 L HN 0.333 nan 8.230 nan 0.000 0.438 213 S N -0.008 115.675 115.700 -0.028 0.000 2.355 213 S HA -0.217 4.252 4.470 -0.001 0.000 0.222 213 S C 1.569 176.160 174.600 -0.015 0.000 1.031 213 S CA 1.332 59.520 58.200 -0.021 0.000 0.993 213 S CB -0.275 62.910 63.200 -0.023 0.000 0.859 213 S HN 0.600 nan 8.310 nan 0.000 0.453 214 Q N 0.827 120.618 119.800 -0.015 0.000 2.265 214 Q HA 0.363 4.702 4.340 -0.001 0.000 0.217 214 Q C 1.065 177.059 176.000 -0.010 0.000 0.916 214 Q CA 0.449 56.245 55.803 -0.011 0.000 0.948 214 Q CB -0.510 28.222 28.738 -0.011 0.000 1.020 214 Q HN 0.448 nan 8.270 nan 0.000 0.462 215 G N 0.137 108.932 108.800 -0.009 0.000 2.228 215 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.270 215 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.270 215 G C 0.557 175.454 174.900 -0.006 0.000 0.976 215 G CA 0.034 45.131 45.100 -0.005 0.000 0.636 215 G HN 0.801 nan 8.290 nan 0.000 0.542 216 G N -0.356 108.438 108.800 -0.010 0.000 2.732 216 G HA2 0.409 4.368 3.960 -0.001 0.000 0.244 216 G HA3 0.409 4.368 3.960 -0.001 0.000 0.244 216 G C 0.124 175.018 174.900 -0.009 0.000 1.226 216 G CA 0.246 45.340 45.100 -0.011 0.000 0.860 216 G HN 0.546 nan 8.290 nan 0.000 0.583 217 K N -0.773 119.622 120.400 -0.009 0.000 2.164 217 K HA 0.480 4.799 4.320 -0.001 0.000 0.258 217 K C -0.924 175.667 176.600 -0.015 0.000 0.951 217 K CA -0.690 55.595 56.287 -0.004 0.000 0.844 217 K CB 2.513 35.015 32.500 0.004 0.000 1.099 217 K HN 0.162 nan 8.250 nan 0.000 0.435 218 V N 4.744 124.649 119.914 -0.016 0.000 2.313 218 V HA 0.258 4.378 4.120 -0.001 0.000 0.278 218 V C -0.376 175.703 176.094 -0.026 0.000 1.017 218 V CA -0.775 61.503 62.300 -0.037 0.000 0.823 218 V CB 0.545 32.326 31.823 -0.070 0.000 1.010 218 V HN 0.570 nan 8.190 nan 0.000 0.443 219 L N 6.306 127.501 121.223 -0.046 0.000 2.265 219 L HA 0.588 4.928 4.340 -0.001 0.000 0.288 219 L C -0.442 176.372 176.870 -0.093 0.000 1.058 219 L CA -0.225 54.578 54.840 -0.061 0.000 0.809 219 L CB 1.234 43.259 42.059 -0.057 0.000 1.179 219 L HN 0.487 nan 8.230 nan 0.000 0.429 220 I N 5.715 126.241 120.570 -0.073 0.000 2.437 220 I HA 0.294 4.463 4.170 -0.001 0.000 0.279 220 I C -2.232 173.835 176.117 -0.083 0.000 1.028 220 I CA -1.866 59.394 61.300 -0.067 0.000 1.142 220 I CB 1.952 39.952 38.000 -0.001 0.000 1.266 220 I HN 0.337 nan 8.210 nan 0.000 0.461 221 P HA 0.231 nan 4.420 nan 0.000 0.281 221 P C -0.568 176.676 177.300 -0.094 0.000 1.252 221 P CA 0.072 63.123 63.100 -0.082 0.000 0.778 221 P CB 1.336 33.027 31.700 -0.016 0.000 0.895 222 T N -0.117 114.343 114.554 -0.157 0.000 2.821 222 T HA 0.572 4.922 4.350 -0.001 0.000 0.306 222 T C -0.556 174.010 174.700 -0.224 0.000 1.313 222 T CA -0.655 61.357 62.100 -0.146 0.000 1.012 222 T CB 0.512 69.358 68.868 -0.037 0.000 1.298 222 T HN 0.024 nan 8.240 nan 0.000 0.502 223 F N 0.536 120.513 119.950 0.046 0.000 2.370 223 F HA 0.615 5.142 4.527 -0.001 0.000 0.324 223 F C 1.779 177.603 175.800 0.039 0.000 1.116 223 F CA -0.405 57.623 58.000 0.047 0.000 1.123 223 F CB 0.973 40.005 39.000 0.053 0.000 1.238 223 F HN 0.868 nan 8.300 nan 0.000 0.536 224 A N 1.085 124.055 122.820 0.249 0.000 2.178 224 A HA 0.101 4.420 4.320 -0.001 0.000 0.211 224 A C 1.768 179.415 177.584 0.105 0.000 1.157 224 A CA 0.560 52.673 52.037 0.127 0.000 0.780 224 A CB -0.658 18.400 19.000 0.096 0.000 0.828 224 A HN 0.578 nan 8.150 nan 0.000 0.476 225 V N -0.575 119.440 119.914 0.169 0.000 2.283 225 V HA -0.101 4.018 4.120 -0.001 0.000 0.243 225 V C 2.271 178.444 176.094 0.131 0.000 1.039 225 V CA 2.182 64.569 62.300 0.144 0.000 1.016 225 V CB -0.158 31.786 31.823 0.202 0.000 0.650 225 V HN 0.690 nan 8.190 nan 0.000 0.449 226 E N -1.158 119.130 120.200 0.146 0.000 2.640 226 E HA 0.020 4.370 4.350 -0.001 0.000 0.197 226 E C 2.068 178.744 176.600 0.127 0.000 0.925 226 E CA -0.071 56.413 56.400 0.141 0.000 1.604 226 E CB 0.272 30.023 29.700 0.085 0.000 1.769 226 E HN 0.232 nan 8.360 nan 0.000 0.965 227 R N 1.524 122.111 120.500 0.146 0.000 2.120 227 R HA 0.075 4.414 4.340 -0.001 0.000 0.234 227 R C 1.947 178.307 176.300 0.100 0.000 1.123 227 R CA 1.860 58.047 56.100 0.145 0.000 0.975 227 R CB -0.635 29.779 30.300 0.189 0.000 0.866 227 R HN 0.179 nan 8.270 nan 0.000 0.446 228 A N 0.709 123.576 122.820 0.078 0.000 1.841 228 A HA -0.163 4.156 4.320 -0.001 0.000 0.214 228 A C 1.809 179.415 177.584 0.038 0.000 1.195 228 A CA 1.480 53.538 52.037 0.036 0.000 0.611 228 A CB -0.592 18.415 19.000 0.012 0.000 0.835 228 A HN 0.472 nan 8.150 nan 0.000 0.443 229 Q N 0.253 120.042 119.800 -0.018 0.000 2.364 229 Q HA -0.196 4.143 4.340 -0.001 0.000 0.209 229 Q C 1.555 177.679 176.000 0.207 0.000 0.977 229 Q CA 1.623 57.401 55.803 -0.041 0.000 0.885 229 Q CB -0.596 27.866 28.738 -0.460 0.000 0.941 229 Q HN 0.892 nan 8.270 nan 0.000 0.464 230 E N 0.653 120.982 120.200 0.215 0.000 2.072 230 E HA -0.109 4.241 4.350 -0.001 0.000 0.190 230 E C 1.866 178.670 176.600 0.341 0.000 0.982 230 E CA 0.451 57.048 56.400 0.328 0.000 0.803 230 E CB 0.174 30.035 29.700 0.268 0.000 0.755 230 E HN 0.201 nan 8.360 nan 0.000 0.453 231 I N 1.569 122.258 120.570 0.198 0.000 2.226 231 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 231 I C 2.476 178.717 176.117 0.206 0.000 1.100 231 I CA 1.091 62.462 61.300 0.118 0.000 1.374 231 I CB -1.099 36.893 38.000 -0.013 0.000 1.057 231 I HN 0.304 nan 8.210 nan 0.000 0.413 232 L N -0.603 120.748 121.223 0.214 0.000 2.042 232 L HA -0.294 4.045 4.340 -0.001 0.000 0.210 232 L C 2.737 179.768 176.870 0.268 0.000 1.076 232 L CA 1.661 56.630 54.840 0.214 0.000 0.749 232 L CB -1.000 41.173 42.059 0.189 0.000 0.893 232 L HN 0.182 nan 8.230 nan 0.000 0.432 233 Y N 0.534 120.978 120.300 0.239 0.000 2.165 233 Y HA -0.240 4.310 4.550 -0.001 0.000 0.286 233 Y C 2.437 178.431 175.900 0.158 0.000 1.155 233 Y CA 1.637 59.826 58.100 0.148 0.000 1.164 233 Y CB -0.294 38.279 38.460 0.188 0.000 0.978 233 Y HN -0.158 nan 8.280 nan 0.000 0.513 234 V N 0.414 120.491 119.914 0.272 0.000 2.407 234 V HA -0.327 3.792 4.120 -0.001 0.000 0.248 234 V C 2.392 178.594 176.094 0.180 0.000 1.055 234 V CA 2.003 64.452 62.300 0.249 0.000 1.049 234 V CB -0.741 31.281 31.823 0.331 0.000 0.662 234 V HN 0.439 nan 8.190 nan 0.000 0.455 235 L N -1.431 119.895 121.223 0.172 0.000 2.109 235 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 235 L C 2.451 179.320 176.870 -0.001 0.000 1.086 235 L CA 1.609 56.519 54.840 0.117 0.000 0.760 235 L CB -0.636 41.507 42.059 0.140 0.000 0.910 235 L HN 0.376 nan 8.230 nan 0.000 0.437 236 Y N 1.197 121.400 120.300 -0.162 0.000 2.571 236 Y HA -0.157 4.392 4.550 -0.001 0.000 0.294 236 Y C 2.151 177.831 175.900 -0.367 0.000 1.141 236 Y CA 1.412 59.353 58.100 -0.264 0.000 1.308 236 Y CB -0.049 38.209 38.460 -0.336 0.000 1.002 236 Y HN 0.199 nan 8.280 nan 0.000 0.551 237 T N -4.329 109.963 114.554 -0.436 0.000 3.182 237 T HA 0.230 4.579 4.350 -0.001 0.000 0.277 237 T C 0.377 174.624 174.700 -0.755 0.000 1.013 237 T CA -0.072 61.682 62.100 -0.577 0.000 0.900 237 T CB -0.162 68.325 68.868 -0.635 0.000 1.098 237 T HN 0.391 nan 8.240 nan 0.000 0.543 238 H N -0.877 117.961 119.070 -0.386 0.000 3.770 238 H HA 0.325 4.880 4.556 -0.002 0.000 0.264 238 H C 1.963 176.873 175.328 -0.697 0.000 1.164 238 H CA 0.146 55.771 56.048 -0.705 0.000 1.158 238 H CB 0.289 29.884 29.762 -0.278 0.000 1.653 238 H HN 0.439 nan 8.280 nan 0.000 0.795 239 G N 1.005 109.606 108.800 -0.332 0.000 2.625 239 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.214 239 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.214 239 G C 1.143 175.940 174.900 -0.172 0.000 1.132 239 G CA 0.657 45.641 45.100 -0.192 0.000 0.782 239 G HN 0.494 nan 8.290 nan 0.000 0.538 240 H N -1.492 117.540 119.070 -0.063 0.000 2.562 240 H HA 0.361 4.916 4.556 -0.002 0.000 0.274 240 H C 1.732 177.044 175.328 -0.026 0.000 1.038 240 H CA 0.488 56.498 56.048 -0.063 0.000 1.161 240 H CB -0.016 29.692 29.762 -0.089 0.000 1.318 240 H HN 0.329 nan 8.280 nan 0.000 0.617 241 R N -0.353 120.161 120.500 0.024 0.000 2.425 241 R HA 0.317 4.656 4.340 -0.001 0.000 0.299 241 R C -1.021 175.271 176.300 -0.014 0.000 0.830 241 R CA -0.143 55.995 56.100 0.064 0.000 1.052 241 R CB 0.164 30.551 30.300 0.144 0.000 1.747 241 R HN 0.303 nan 8.270 nan 0.000 0.472 242 L N 2.786 123.977 121.223 -0.054 0.000 2.305 242 L HA 0.517 4.856 4.340 -0.001 0.000 0.281 242 L C -1.869 174.978 176.870 -0.038 0.000 1.085 242 L CA -2.032 52.775 54.840 -0.056 0.000 0.813 242 L CB 1.052 43.069 42.059 -0.069 0.000 1.157 242 L HN -0.088 nan 8.230 nan 0.000 0.436 243 P HA -0.037 nan 4.420 nan 0.000 0.260 243 P C -0.765 176.523 177.300 -0.020 0.000 1.185 243 P CA -0.292 62.793 63.100 -0.025 0.000 0.763 243 P CB 0.101 31.785 31.700 -0.028 0.000 0.776 244 R N 2.966 123.458 120.500 -0.013 0.000 2.500 244 R HA 0.349 4.689 4.340 -0.001 0.000 0.281 244 R C -0.234 176.066 176.300 -0.001 0.000 0.953 244 R CA 0.196 56.291 56.100 -0.009 0.000 1.108 244 R CB -1.008 29.288 30.300 -0.007 0.000 0.901 244 R HN 0.461 nan 8.270 nan 0.000 0.410 245 A N 3.867 126.689 122.820 0.003 0.000 2.580 245 A HA 0.404 4.723 4.320 -0.001 0.000 0.301 245 A C -2.764 174.831 177.584 0.019 0.000 1.054 245 A CA -1.337 50.715 52.037 0.025 0.000 0.751 245 A CB 1.389 20.408 19.000 0.032 0.000 1.275 245 A HN 0.679 nan 8.150 nan 0.000 0.403 246 P HA 0.393 nan 4.420 nan 0.000 0.271 246 P C -0.663 176.571 177.300 -0.109 0.000 1.220 246 P CA 0.299 63.338 63.100 -0.102 0.000 0.768 246 P CB 0.442 32.048 31.700 -0.156 0.000 0.848 247 I N 4.164 124.623 120.570 -0.186 0.000 2.304 247 I HA 0.191 4.360 4.170 -0.001 0.000 0.291 247 I C -0.069 175.932 176.117 -0.193 0.000 1.018 247 I CA -0.751 60.506 61.300 -0.071 0.000 1.260 247 I CB 0.169 38.158 38.000 -0.019 0.000 1.390 247 I HN 0.266 nan 8.210 nan 0.000 0.475 248 Y N 6.392 126.704 120.300 0.021 0.000 2.335 248 Y HA 0.346 4.895 4.550 -0.002 0.000 0.339 248 Y C -0.029 175.871 175.900 0.000 0.000 0.987 248 Y CA -0.846 57.265 58.100 0.019 0.000 1.140 248 Y CB 1.357 39.837 38.460 0.033 0.000 1.173 248 Y HN 0.413 nan 8.280 nan 0.000 0.486 249 L N 4.445 125.734 121.223 0.109 0.000 2.556 249 L HA 0.307 4.646 4.340 -0.001 0.000 0.245 249 L C -0.073 176.837 176.870 0.066 0.000 1.174 249 L CA -0.249 54.626 54.840 0.058 0.000 1.117 249 L CB -0.365 41.707 42.059 0.022 0.000 1.409 249 L HN 0.532 nan 8.230 nan 0.000 0.411 250 D N 1.452 121.891 120.400 0.066 0.000 2.671 250 D HA 0.134 4.773 4.640 -0.001 0.000 0.228 250 D C -0.515 175.799 176.300 0.025 0.000 1.102 250 D CA 0.510 54.545 54.000 0.058 0.000 1.044 250 D CB 0.000 40.816 40.800 0.026 0.000 1.113 250 D HN 0.307 nan 8.370 nan 0.000 0.480 251 S N 2.027 117.744 115.700 0.028 0.000 2.461 251 S HA 0.301 4.771 4.470 -0.001 0.000 0.245 251 S C -2.165 172.445 174.600 0.016 0.000 1.039 251 S CA -1.050 57.161 58.200 0.018 0.000 1.077 251 S CB 1.208 64.411 63.200 0.006 0.000 1.171 251 S HN -0.020 nan 8.310 nan 0.000 0.433 252 P HA -0.154 nan 4.420 nan 0.000 0.216 252 P C 1.632 178.934 177.300 0.003 0.000 1.153 252 P CA 1.118 64.219 63.100 0.002 0.000 0.858 252 P CB 0.066 31.759 31.700 -0.011 0.000 0.789 253 M N -0.798 118.810 119.600 0.013 0.000 2.077 253 M HA -0.122 4.357 4.480 -0.001 0.000 0.261 253 M C 1.989 178.292 176.300 0.005 0.000 1.070 253 M CA 2.176 57.488 55.300 0.019 0.000 1.125 253 M CB -0.571 32.056 32.600 0.044 0.000 1.339 253 M HN -0.132 nan 8.290 nan 0.000 0.409 254 A N 0.321 123.143 122.820 0.003 0.000 1.948 254 A HA -0.106 4.213 4.320 -0.001 0.000 0.220 254 A C 2.248 179.793 177.584 -0.066 0.000 1.177 254 A CA 2.007 54.028 52.037 -0.027 0.000 0.636 254 A CB -1.761 17.230 19.000 -0.016 0.000 0.815 254 A HN 0.696 nan 8.150 nan 0.000 0.449 255 G N -0.605 108.173 108.800 -0.037 0.000 2.433 255 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 255 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 255 G C 1.702 176.573 174.900 -0.048 0.000 1.186 255 G CA 0.793 45.869 45.100 -0.040 0.000 0.779 255 G HN 0.569 nan 8.290 nan 0.000 0.543 256 R N -0.158 120.326 120.500 -0.027 0.000 2.159 256 R HA -0.046 4.293 4.340 -0.001 0.000 0.237 256 R C 2.534 178.818 176.300 -0.027 0.000 1.131 256 R CA 1.030 57.120 56.100 -0.016 0.000 0.982 256 R CB -0.424 29.875 30.300 -0.001 0.000 0.868 256 R HN 0.337 nan 8.270 nan 0.000 0.453 257 V N 1.187 121.063 119.914 -0.063 0.000 2.453 257 V HA -0.172 3.948 4.120 -0.001 0.000 0.247 257 V C 2.227 178.164 176.094 -0.262 0.000 1.048 257 V CA 1.246 63.488 62.300 -0.097 0.000 1.049 257 V CB -0.326 31.429 31.823 -0.113 0.000 0.672 257 V HN 0.314 nan 8.190 nan 0.000 0.457 258 L N -0.240 120.783 121.223 -0.333 0.000 2.093 258 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 258 L C 2.473 179.276 176.870 -0.111 0.000 1.085 258 L CA 1.416 56.007 54.840 -0.416 0.000 0.755 258 L CB -0.141 41.761 42.059 -0.262 0.000 0.904 258 L HN 0.353 nan 8.230 nan 0.000 0.435 259 S N -0.191 115.489 115.700 -0.034 0.000 2.447 259 S HA -0.137 4.332 4.470 -0.001 0.000 0.233 259 S C 1.579 176.231 174.600 0.088 0.000 1.006 259 S CA 0.861 59.084 58.200 0.039 0.000 0.957 259 S CB -0.082 63.133 63.200 0.026 0.000 0.773 259 S HN 0.315 nan 8.310 nan 0.000 0.507 260 L N 0.175 121.461 121.223 0.105 0.000 2.307 260 L HA 0.254 4.594 4.340 -0.001 0.000 0.211 260 L C 1.584 178.611 176.870 0.262 0.000 1.099 260 L CA 1.153 56.084 54.840 0.150 0.000 0.816 260 L CB -0.724 41.412 42.059 0.128 0.000 0.952 260 L HN 0.291 nan 8.230 nan 0.000 0.455 261 Y N 0.660 121.001 120.300 0.068 0.000 2.139 261 Y HA -0.269 4.280 4.550 -0.001 0.000 0.282 261 Y C -0.249 175.731 175.900 0.134 0.000 1.179 261 Y CA 1.319 59.515 58.100 0.160 0.000 1.161 261 Y CB -1.472 37.040 38.460 0.087 0.000 0.970 261 Y HN 0.292 nan 8.280 nan 0.000 0.511 262 P HA -0.168 nan 4.420 nan 0.000 0.221 262 P C 0.724 177.995 177.300 -0.049 0.000 1.145 262 P CA 1.652 64.772 63.100 0.034 0.000 0.795 262 P CB -0.035 31.768 31.700 0.171 0.000 0.775 263 R N -1.521 118.997 120.500 0.030 0.000 2.317 263 R HA 0.157 4.496 4.340 -0.001 0.000 0.208 263 R C 0.320 176.628 176.300 0.013 0.000 0.914 263 R CA 0.377 56.485 56.100 0.014 0.000 1.060 263 R CB -0.041 30.280 30.300 0.035 0.000 1.015 263 R HN 0.196 nan 8.270 nan 0.000 0.498 264 L N 0.407 121.637 121.223 0.010 0.000 3.066 264 L HA 0.060 4.399 4.340 -0.001 0.000 0.265 264 L C 1.685 178.526 176.870 -0.049 0.000 1.232 264 L CA 0.260 55.105 54.840 0.008 0.000 1.031 264 L CB 0.579 42.519 42.059 -0.198 0.000 1.379 264 L HN -0.121 nan 8.230 nan 0.000 0.563 265 V N -0.553 119.315 119.914 -0.076 0.000 2.317 265 V HA -0.298 3.821 4.120 -0.001 0.000 0.251 265 V C 2.321 178.417 176.094 0.004 0.000 1.065 265 V CA 2.113 64.371 62.300 -0.070 0.000 1.049 265 V CB -1.075 30.575 31.823 -0.288 0.000 0.651 265 V HN 0.721 nan 8.190 nan 0.000 0.450 266 R N -1.031 119.377 120.500 -0.154 0.000 2.369 266 R HA -0.028 4.311 4.340 -0.001 0.000 0.200 266 R C 1.323 177.363 176.300 -0.434 0.000 1.046 266 R CA 1.271 57.207 56.100 -0.272 0.000 1.057 266 R CB -0.541 29.541 30.300 -0.362 0.000 0.888 266 R HN 0.600 nan 8.270 nan 0.000 0.474 267 Y N -0.866 119.266 120.300 -0.280 0.000 2.453 267 Y HA 0.326 4.875 4.550 -0.002 0.000 0.247 267 Y C 0.107 175.719 175.900 -0.480 0.000 1.124 267 Y CA -0.785 57.081 58.100 -0.391 0.000 1.243 267 Y CB 0.460 38.588 38.460 -0.553 0.000 1.213 267 Y HN -0.105 nan 8.280 nan 0.000 0.523 268 F N -0.079 119.889 119.950 0.031 0.000 2.364 268 F HA 0.367 4.893 4.527 -0.001 0.000 0.316 268 F C 1.165 176.962 175.800 -0.004 0.000 1.133 268 F CA -1.476 56.531 58.000 0.012 0.000 1.051 268 F CB 0.185 39.237 39.000 0.087 0.000 1.342 268 F HN -0.260 nan 8.300 nan 0.000 0.507 269 S N -0.475 115.349 115.700 0.207 0.000 2.580 269 S HA 0.034 4.503 4.470 -0.001 0.000 0.266 269 S C 0.765 175.428 174.600 0.105 0.000 1.354 269 S CA -0.452 57.802 58.200 0.091 0.000 1.008 269 S CB 0.433 63.665 63.200 0.054 0.000 0.898 269 S HN 0.685 nan 8.310 nan 0.000 0.555 270 E N 0.518 120.751 120.200 0.055 0.000 2.110 270 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 270 E C 1.969 178.601 176.600 0.054 0.000 0.988 270 E CA 1.169 57.599 56.400 0.049 0.000 0.804 270 E CB -0.168 29.543 29.700 0.018 0.000 0.745 270 E HN 0.889 nan 8.360 nan 0.000 0.458 271 E N 0.949 121.179 120.200 0.049 0.000 2.049 271 E HA -0.231 4.119 4.350 -0.001 0.000 0.198 271 E C 2.148 178.787 176.600 0.065 0.000 1.007 271 E CA 1.690 58.113 56.400 0.039 0.000 0.809 271 E CB 0.066 29.820 29.700 0.090 0.000 0.749 271 E HN 0.068 nan 8.360 nan 0.000 0.450 272 V N 1.125 121.125 119.914 0.144 0.000 2.343 272 V HA -0.281 3.838 4.120 -0.001 0.000 0.247 272 V C 2.421 178.699 176.094 0.308 0.000 1.051 272 V CA 2.164 64.586 62.300 0.204 0.000 1.036 272 V CB -0.603 31.244 31.823 0.039 0.000 0.654 272 V HN 0.349 nan 8.190 nan 0.000 0.451 273 Q N -0.354 119.618 119.800 0.287 0.000 2.226 273 Q HA -0.151 4.188 4.340 -0.001 0.000 0.204 273 Q C 2.391 178.513 176.000 0.203 0.000 0.975 273 Q CA 1.452 57.440 55.803 0.308 0.000 0.866 273 Q CB -0.365 28.478 28.738 0.176 0.000 0.915 273 Q HN 0.708 nan 8.270 nan 0.000 0.440 274 A N 1.023 123.877 122.820 0.058 0.000 1.877 274 A HA -0.229 4.090 4.320 -0.001 0.000 0.216 274 A C 1.719 179.268 177.584 -0.060 0.000 1.186 274 A CA 1.409 53.414 52.037 -0.054 0.000 0.620 274 A CB -0.732 18.157 19.000 -0.186 0.000 0.822 274 A HN 0.358 nan 8.150 nan 0.000 0.443 275 H N -1.249 117.829 119.070 0.012 0.000 2.265 275 H HA -0.165 4.390 4.556 -0.001 0.000 0.295 275 H C 2.027 177.299 175.328 -0.094 0.000 1.084 275 H CA 1.998 57.990 56.048 -0.094 0.000 1.261 275 H CB -0.846 28.765 29.762 -0.252 0.000 1.360 275 H HN 0.549 nan 8.280 nan 0.000 0.487 276 F N 0.485 120.519 119.950 0.139 0.000 2.192 276 F HA -0.170 4.356 4.527 -0.001 0.000 0.301 276 F C 2.600 178.441 175.800 0.069 0.000 1.079 276 F CA 0.655 58.710 58.000 0.092 0.000 1.303 276 F CB -0.623 38.438 39.000 0.101 0.000 1.024 276 F HN 0.053 nan 8.300 nan 0.000 0.494 277 L N 0.056 121.414 121.223 0.226 0.000 2.191 277 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 277 L C 2.012 178.936 176.870 0.090 0.000 1.103 277 L CA 1.769 56.687 54.840 0.129 0.000 0.769 277 L CB -0.621 41.487 42.059 0.081 0.000 0.908 277 L HN 0.192 nan 8.230 nan 0.000 0.438 278 Q N -0.677 119.171 119.800 0.079 0.000 2.432 278 Q HA 0.208 4.547 4.340 -0.001 0.000 0.205 278 Q C 1.174 177.213 176.000 0.066 0.000 0.945 278 Q CA 0.573 56.411 55.803 0.058 0.000 0.924 278 Q CB 0.214 28.983 28.738 0.052 0.000 1.016 278 Q HN 0.604 nan 8.270 nan 0.000 0.503 279 G N 2.317 111.171 108.800 0.089 0.000 2.142 279 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.225 279 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.225 279 G C -0.322 174.611 174.900 0.055 0.000 1.015 279 G CA 0.217 45.370 45.100 0.090 0.000 0.716 279 G HN 0.342 nan 8.290 nan 0.000 0.508 280 K N -0.246 120.157 120.400 0.006 0.000 2.656 280 K HA 0.428 4.747 4.320 -0.001 0.000 0.241 280 K C -0.375 176.049 176.600 -0.293 0.000 0.967 280 K CA -1.183 55.065 56.287 -0.065 0.000 0.946 280 K CB 1.343 33.849 32.500 0.010 0.000 1.164 280 K HN 0.004 nan 8.250 nan 0.000 0.459 281 N N 5.335 123.842 118.700 -0.321 0.000 2.386 281 N HA -0.038 4.701 4.740 -0.001 0.000 0.273 281 N C -1.462 173.518 175.510 -0.885 0.000 1.331 281 N CA -0.982 51.738 53.050 -0.550 0.000 0.891 281 N CB 0.771 39.175 38.487 -0.138 0.000 1.139 281 N HN 0.509 nan 8.380 nan 0.000 0.487 282 P HA 0.031 nan 4.420 nan 0.000 0.249 282 P C 0.071 176.694 177.300 -1.129 0.000 1.229 282 P CA 0.408 62.600 63.100 -1.513 0.000 0.788 282 P CB -0.070 30.972 31.700 -1.096 0.000 1.072 283 F N 0.392 120.068 119.950 -0.457 0.000 2.639 283 F HA 0.308 4.834 4.527 -0.001 0.000 0.300 283 F C 1.089 176.773 175.800 -0.192 0.000 1.109 283 F CA -0.128 57.773 58.000 -0.165 0.000 1.335 283 F CB 0.288 39.274 39.000 -0.024 0.000 1.014 283 F HN -0.259 nan 8.300 nan 0.000 0.537 284 R N 1.449 121.806 120.500 -0.239 0.000 2.639 284 R HA 0.236 4.575 4.340 -0.001 0.000 0.273 284 R C -2.804 173.467 176.300 -0.048 0.000 1.732 284 R CA -1.467 54.566 56.100 -0.111 0.000 1.586 284 R CB 0.884 31.132 30.300 -0.088 0.000 1.263 284 R HN -0.121 nan 8.270 nan 0.000 0.615 285 P HA 0.071 nan 4.420 nan 0.000 0.276 285 P C -0.084 177.281 177.300 0.107 0.000 1.230 285 P CA -0.182 63.080 63.100 0.270 0.000 0.776 285 P CB 1.115 32.927 31.700 0.187 0.000 0.888 286 A N 2.842 125.717 122.820 0.092 0.000 2.591 286 A HA 0.301 4.620 4.320 -0.001 0.000 0.244 286 A C 1.542 179.123 177.584 -0.006 0.000 1.031 286 A CA 1.120 53.173 52.037 0.028 0.000 0.767 286 A CB -1.491 17.515 19.000 0.010 0.000 0.942 286 A HN 0.953 nan 8.150 nan 0.000 0.514 287 G N 0.905 109.686 108.800 -0.032 0.000 2.238 287 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.217 287 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.217 287 G C 0.235 175.061 174.900 -0.124 0.000 0.996 287 G CA 0.093 45.149 45.100 -0.074 0.000 0.632 287 G HN 1.875 nan 8.290 nan 0.000 0.503 288 L N 1.656 122.832 121.223 -0.078 0.000 2.578 288 L HA 0.592 4.931 4.340 -0.001 0.000 0.279 288 L C 0.147 176.938 176.870 -0.132 0.000 1.227 288 L CA 0.587 55.374 54.840 -0.088 0.000 0.900 288 L CB 0.764 42.804 42.059 -0.031 0.000 1.144 288 L HN 0.346 nan 8.230 nan 0.000 0.496 289 E N 3.439 123.530 120.200 -0.182 0.000 2.316 289 E HA 0.378 4.727 4.350 -0.001 0.000 0.254 289 E C -1.512 175.062 176.600 -0.043 0.000 0.902 289 E CA -0.517 55.781 56.400 -0.169 0.000 0.801 289 E CB 1.236 30.689 29.700 -0.413 0.000 1.270 289 E HN 0.441 nan 8.360 nan 0.000 0.414 290 V N 5.216 125.129 119.914 -0.001 0.000 2.405 290 V HA 0.169 4.288 4.120 -0.001 0.000 0.264 290 V C -0.081 176.056 176.094 0.071 0.000 1.048 290 V CA -0.545 61.775 62.300 0.033 0.000 0.966 290 V CB 0.982 32.816 31.823 0.019 0.000 1.015 290 V HN 0.503 nan 8.190 nan 0.000 0.477 291 V N 6.143 126.119 119.914 0.105 0.000 2.432 291 V HA 0.262 4.382 4.120 -0.001 0.000 0.271 291 V C 0.879 177.031 176.094 0.097 0.000 1.046 291 V CA -0.229 62.149 62.300 0.130 0.000 0.945 291 V CB 1.031 32.954 31.823 0.166 0.000 0.992 291 V HN 0.868 nan 8.190 nan 0.000 0.471 292 E N 2.646 122.915 120.200 0.115 0.000 2.045 292 E HA 0.098 4.447 4.350 -0.001 0.000 0.195 292 E C 0.281 176.893 176.600 0.020 0.000 0.953 292 E CA 0.493 56.928 56.400 0.057 0.000 0.859 292 E CB -0.100 29.643 29.700 0.071 0.000 0.854 292 E HN 0.788 nan 8.360 nan 0.000 0.471 293 H N 0.657 119.746 119.070 0.033 0.000 2.771 293 H HA 0.071 4.626 4.556 -0.001 0.000 0.364 293 H C 1.299 176.641 175.328 0.023 0.000 1.133 293 H CA 0.745 56.808 56.048 0.025 0.000 1.423 293 H CB 0.566 30.339 29.762 0.018 0.000 1.425 293 H HN -0.004 nan 8.280 nan 0.000 0.606 294 T N 1.046 115.673 114.554 0.123 0.000 2.833 294 T HA -0.181 4.168 4.350 -0.001 0.000 0.269 294 T C 1.821 176.546 174.700 0.042 0.000 1.054 294 T CA 1.495 63.630 62.100 0.058 0.000 1.135 294 T CB -0.024 68.859 68.868 0.025 0.000 0.869 294 T HN 0.590 nan 8.240 nan 0.000 0.466 295 E N 1.809 122.050 120.200 0.070 0.000 2.045 295 E HA -0.204 4.145 4.350 -0.001 0.000 0.212 295 E C 2.291 178.898 176.600 0.013 0.000 1.039 295 E CA 1.856 58.272 56.400 0.025 0.000 0.860 295 E CB -0.669 29.041 29.700 0.017 0.000 0.776 295 E HN 0.426 nan 8.360 nan 0.000 0.467 296 A N -0.157 122.689 122.820 0.043 0.000 1.972 296 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 296 A C 2.383 179.989 177.584 0.037 0.000 1.169 296 A CA 2.061 54.123 52.037 0.041 0.000 0.635 296 A CB -1.054 17.993 19.000 0.078 0.000 0.810 296 A HN 0.345 nan 8.150 nan 0.000 0.446 297 S N -0.175 115.559 115.700 0.057 0.000 2.359 297 S HA -0.260 4.209 4.470 -0.001 0.000 0.222 297 S C 2.063 176.650 174.600 -0.022 0.000 1.038 297 S CA 2.042 60.284 58.200 0.069 0.000 1.051 297 S CB -0.356 62.897 63.200 0.089 0.000 0.944 297 S HN 0.628 nan 8.310 nan 0.000 0.433 298 K N 0.918 121.272 120.400 -0.076 0.000 2.074 298 K HA -0.095 4.224 4.320 -0.001 0.000 0.209 298 K C 2.385 178.895 176.600 -0.151 0.000 1.048 298 K CA 1.255 57.454 56.287 -0.146 0.000 0.926 298 K CB -0.503 31.915 32.500 -0.138 0.000 0.713 298 K HN 0.477 nan 8.250 nan 0.000 0.444 299 A N 1.083 123.842 122.820 -0.102 0.000 2.032 299 A HA -0.175 4.144 4.320 -0.001 0.000 0.221 299 A C 1.990 179.493 177.584 -0.134 0.000 1.165 299 A CA 1.401 53.379 52.037 -0.099 0.000 0.645 299 A CB -0.438 18.531 19.000 -0.053 0.000 0.807 299 A HN 0.118 nan 8.150 nan 0.000 0.453 300 L N 0.379 121.506 121.223 -0.159 0.000 2.141 300 L HA -0.127 4.212 4.340 -0.001 0.000 0.209 300 L C 2.065 178.781 176.870 -0.258 0.000 1.094 300 L CA 1.390 56.089 54.840 -0.234 0.000 0.763 300 L CB -0.747 41.183 42.059 -0.215 0.000 0.908 300 L HN 0.370 nan 8.230 nan 0.000 0.437 301 N N -0.211 118.299 118.700 -0.317 0.000 2.166 301 N HA -0.158 4.581 4.740 -0.001 0.000 0.186 301 N C 1.926 177.287 175.510 -0.249 0.000 1.019 301 N CA 1.160 54.023 53.050 -0.312 0.000 0.856 301 N CB -0.155 38.149 38.487 -0.306 0.000 0.993 301 N HN 0.415 nan 8.380 nan 0.000 0.426 302 R N 0.850 121.212 120.500 -0.230 0.000 2.066 302 R HA 0.205 4.544 4.340 -0.001 0.000 0.224 302 R C 0.808 177.031 176.300 -0.129 0.000 1.122 302 R CA 0.319 56.309 56.100 -0.183 0.000 0.974 302 R CB -0.217 29.986 30.300 -0.162 0.000 0.871 302 R HN 0.062 nan 8.270 nan 0.000 0.435 303 A N 4.068 126.815 122.820 -0.122 0.000 2.566 303 A HA 0.091 4.410 4.320 -0.001 0.000 0.245 303 A C -1.941 175.595 177.584 -0.080 0.000 1.056 303 A CA -0.877 51.106 52.037 -0.089 0.000 0.757 303 A CB -0.285 18.659 19.000 -0.093 0.000 0.979 303 A HN 0.099 nan 8.150 nan 0.000 0.508 304 P HA 0.249 nan 4.420 nan 0.000 0.274 304 P C 0.628 177.916 177.300 -0.020 0.000 1.256 304 P CA 0.116 63.195 63.100 -0.035 0.000 0.795 304 P CB 0.660 32.345 31.700 -0.024 0.000 1.038 305 G N 0.453 109.246 108.800 -0.011 0.000 2.553 305 G HA2 0.410 4.370 3.960 -0.001 0.000 0.278 305 G HA3 0.410 4.370 3.960 -0.001 0.000 0.278 305 G C -2.233 172.676 174.900 0.015 0.000 1.349 305 G CA -1.071 44.033 45.100 0.006 0.000 1.037 305 G HN 0.459 nan 8.290 nan 0.000 0.508 306 P HA 0.393 nan 4.420 nan 0.000 0.282 306 P C -0.573 176.764 177.300 0.061 0.000 1.249 306 P CA -0.013 63.102 63.100 0.026 0.000 0.806 306 P CB 1.397 33.105 31.700 0.014 0.000 0.984 307 M N 0.007 119.648 119.600 0.068 0.000 2.694 307 M HA 0.503 4.982 4.480 -0.001 0.000 0.276 307 M C -1.999 174.370 176.300 0.114 0.000 1.167 307 M CA -1.050 54.336 55.300 0.143 0.000 0.849 307 M CB 1.714 34.430 32.600 0.193 0.000 1.705 307 M HN -0.105 nan 8.290 nan 0.000 0.504 308 V N 2.138 122.154 119.914 0.169 0.000 2.409 308 V HA 0.707 4.826 4.120 -0.001 0.000 0.291 308 V C -0.697 175.504 176.094 0.178 0.000 1.020 308 V CA -0.626 61.744 62.300 0.117 0.000 0.848 308 V CB 1.587 33.460 31.823 0.082 0.000 0.990 308 V HN 0.690 nan 8.190 nan 0.000 0.430 309 V N 6.405 126.376 119.914 0.096 0.000 2.495 309 V HA 0.569 4.688 4.120 -0.001 0.000 0.298 309 V C -0.668 175.413 176.094 -0.021 0.000 1.031 309 V CA -0.614 61.718 62.300 0.054 0.000 0.871 309 V CB 1.814 33.611 31.823 -0.043 0.000 0.988 309 V HN 0.613 nan 8.190 nan 0.000 0.432 310 L N 4.344 125.555 121.223 -0.019 0.000 2.333 310 L HA 0.948 5.287 4.340 -0.001 0.000 0.280 310 L C 0.097 176.913 176.870 -0.091 0.000 1.004 310 L CA -0.019 54.795 54.840 -0.044 0.000 0.820 310 L CB 1.650 43.710 42.059 0.001 0.000 1.247 310 L HN 0.880 nan 8.230 nan 0.000 0.416 311 A N 1.558 124.303 122.820 -0.125 0.000 2.612 311 A HA 0.917 5.236 4.320 -0.001 0.000 0.293 311 A C -0.523 176.989 177.584 -0.120 0.000 1.075 311 A CA -0.060 51.901 52.037 -0.128 0.000 0.680 311 A CB 1.295 20.165 19.000 -0.216 0.000 1.279 311 A HN 0.726 nan 8.150 nan 0.000 0.411 312 G N -0.477 108.265 108.800 -0.097 0.000 2.820 312 G HA2 0.561 4.520 3.960 -0.001 0.000 0.291 312 G HA3 0.561 4.520 3.960 -0.001 0.000 0.291 312 G C 0.136 174.985 174.900 -0.086 0.000 1.323 312 G CA 0.224 45.241 45.100 -0.139 0.000 1.055 312 G HN 1.334 nan 8.290 nan 0.000 0.520 313 S N -1.315 114.330 115.700 -0.092 0.000 2.568 313 S HA 0.312 4.781 4.470 -0.001 0.000 0.282 313 S C 1.859 176.212 174.600 -0.413 0.000 1.338 313 S CA 0.402 58.491 58.200 -0.184 0.000 1.045 313 S CB 0.682 63.846 63.200 -0.060 0.000 0.873 313 S HN 1.006 nan 8.310 nan 0.000 0.516 314 G N 3.446 111.613 108.800 -1.055 0.000 2.462 314 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.220 314 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.220 314 G C 0.964 175.514 174.900 -0.583 0.000 1.121 314 G CA 0.687 44.997 45.100 -1.318 0.000 0.758 314 G HN 0.727 nan 8.290 nan 0.000 0.559 315 M N -0.109 119.293 119.600 -0.330 0.000 2.475 315 M HA 0.405 4.884 4.480 -0.001 0.000 0.283 315 M C 0.385 176.672 176.300 -0.021 0.000 1.165 315 M CA -0.123 55.164 55.300 -0.022 0.000 0.976 315 M CB 0.503 33.206 32.600 0.173 0.000 1.428 315 M HN 0.056 nan 8.290 nan 0.000 0.495 316 L N -0.698 120.494 121.223 -0.051 0.000 4.040 316 L HA -0.314 4.025 4.340 -0.001 0.000 0.410 316 L C 1.504 178.367 176.870 -0.012 0.000 1.187 316 L CA 0.196 55.024 54.840 -0.020 0.000 0.956 316 L CB -2.032 40.039 42.059 0.020 0.000 2.022 316 L HN 0.489 nan 8.230 nan 0.000 0.897 317 A N -0.623 122.199 122.820 0.003 0.000 2.015 317 A HA 0.453 4.772 4.320 -0.001 0.000 0.219 317 A C 1.348 178.937 177.584 0.008 0.000 1.163 317 A CA 1.879 53.930 52.037 0.024 0.000 0.646 317 A CB -0.028 19.012 19.000 0.066 0.000 0.806 317 A HN 0.920 nan 8.150 nan 0.000 0.448 318 G N -4.054 104.742 108.800 -0.007 0.000 2.335 318 G HA2 0.574 4.534 3.960 -0.001 0.000 0.291 318 G HA3 0.574 4.534 3.960 -0.001 0.000 0.291 318 G C 0.178 175.066 174.900 -0.021 0.000 1.261 318 G CA 0.270 45.359 45.100 -0.018 0.000 0.871 318 G HN 1.946 nan 8.290 nan 0.000 0.491 319 G N -1.208 107.591 108.800 -0.002 0.000 2.757 319 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.638 319 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.638 319 G C 0.701 175.638 174.900 0.061 0.000 1.344 319 G CA 0.540 45.660 45.100 0.034 0.000 0.855 319 G HN 1.008 nan 8.290 nan 0.000 0.537 320 R N -0.553 120.038 120.500 0.152 0.000 2.152 320 R HA -0.044 4.296 4.340 -0.001 0.000 0.232 320 R C 2.675 179.128 176.300 0.254 0.000 1.117 320 R CA 1.486 57.775 56.100 0.315 0.000 0.981 320 R CB -0.257 30.197 30.300 0.255 0.000 0.870 320 R HN 0.536 nan 8.270 nan 0.000 0.451 321 I N 1.436 122.042 120.570 0.059 0.000 2.248 321 I HA -0.273 3.897 4.170 -0.001 0.000 0.248 321 I C 1.774 177.917 176.117 0.042 0.000 1.107 321 I CA 1.534 62.836 61.300 0.003 0.000 1.373 321 I CB -0.070 37.894 38.000 -0.059 0.000 1.055 321 I HN 0.119 nan 8.210 nan 0.000 0.418 322 L N -0.594 120.605 121.223 -0.041 0.000 2.083 322 L HA -0.229 4.110 4.340 -0.001 0.000 0.209 322 L C 2.597 179.383 176.870 -0.139 0.000 1.083 322 L CA 1.140 55.902 54.840 -0.129 0.000 0.752 322 L CB -1.193 40.724 42.059 -0.236 0.000 0.899 322 L HN 0.365 nan 8.230 nan 0.000 0.433 323 H N -0.945 118.160 119.070 0.058 0.000 2.357 323 H HA -0.139 4.416 4.556 -0.001 0.000 0.301 323 H C 2.316 177.647 175.328 0.004 0.000 1.082 323 H CA 1.684 57.741 56.048 0.015 0.000 1.342 323 H CB -0.264 29.534 29.762 0.060 0.000 1.389 323 H HN 0.450 nan 8.280 nan 0.000 0.511 324 H N -0.208 118.930 119.070 0.114 0.000 2.423 324 H HA -0.060 4.496 4.556 -0.002 0.000 0.297 324 H C 2.097 177.431 175.328 0.010 0.000 1.075 324 H CA 0.557 56.646 56.048 0.068 0.000 1.342 324 H CB 0.052 29.829 29.762 0.026 0.000 1.395 324 H HN 0.082 nan 8.280 nan 0.000 0.530 325 L N 0.647 121.919 121.223 0.083 0.000 2.072 325 L HA -0.091 4.248 4.340 -0.001 0.000 0.205 325 L C 2.338 179.173 176.870 -0.059 0.000 1.079 325 L CA 1.553 56.393 54.840 -0.001 0.000 0.752 325 L CB -0.581 41.465 42.059 -0.022 0.000 0.906 325 L HN 0.158 nan 8.230 nan 0.000 0.436 326 K N -1.156 119.158 120.400 -0.142 0.000 2.152 326 K HA -0.178 4.142 4.320 -0.001 0.000 0.206 326 K C 0.879 177.282 176.600 -0.329 0.000 1.048 326 K CA 1.284 57.402 56.287 -0.280 0.000 0.933 326 K CB 0.022 32.261 32.500 -0.435 0.000 0.721 326 K HN 0.437 nan 8.250 nan 0.000 0.447 327 H N -2.096 116.966 119.070 -0.013 0.000 2.486 327 H HA 0.223 4.779 4.556 -0.001 0.000 0.284 327 H C 0.844 176.153 175.328 -0.031 0.000 1.103 327 H CA 0.495 56.524 56.048 -0.032 0.000 1.089 327 H CB 1.359 31.084 29.762 -0.062 0.000 1.603 327 H HN 0.398 nan 8.280 nan 0.000 0.557 328 G N -0.135 108.698 108.800 0.054 0.000 2.535 328 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.191 328 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.191 328 G C 1.159 176.058 174.900 -0.002 0.000 1.242 328 G CA -0.135 44.983 45.100 0.030 0.000 0.797 328 G HN 0.084 nan 8.290 nan 0.000 0.863 329 L N 2.570 123.783 121.223 -0.016 0.000 2.217 329 L HA 0.068 4.408 4.340 -0.001 0.000 0.211 329 L C 2.952 179.809 176.870 -0.021 0.000 1.107 329 L CA 1.905 56.727 54.840 -0.029 0.000 0.783 329 L CB -0.248 41.790 42.059 -0.035 0.000 0.919 329 L HN 0.347 nan 8.230 nan 0.000 0.442 330 S N -2.012 113.681 115.700 -0.011 0.000 2.423 330 S HA -0.097 4.372 4.470 -0.001 0.000 0.231 330 S C 1.010 175.607 174.600 -0.005 0.000 1.014 330 S CA 0.317 58.513 58.200 -0.006 0.000 0.965 330 S CB -0.392 62.809 63.200 0.003 0.000 0.785 330 S HN 0.390 nan 8.310 nan 0.000 0.495 331 D N 3.120 123.517 120.400 -0.005 0.000 2.316 331 D HA 0.263 4.902 4.640 -0.001 0.000 0.245 331 D C -1.457 174.835 176.300 -0.013 0.000 1.171 331 D CA -2.452 51.544 54.000 -0.006 0.000 0.856 331 D CB 1.725 42.523 40.800 -0.004 0.000 1.090 331 D HN 0.068 nan 8.370 nan 0.000 0.476 332 P HA -0.092 nan 4.420 nan 0.000 0.222 332 P C 0.989 178.281 177.300 -0.013 0.000 1.147 332 P CA 0.558 63.649 63.100 -0.015 0.000 0.790 332 P CB 0.440 32.134 31.700 -0.011 0.000 0.780 333 R N -1.058 119.436 120.500 -0.011 0.000 2.276 333 R HA 0.081 4.421 4.340 -0.001 0.000 0.203 333 R C 0.785 177.078 176.300 -0.012 0.000 1.017 333 R CA 0.147 56.242 56.100 -0.009 0.000 1.010 333 R CB -0.184 30.111 30.300 -0.009 0.000 0.900 333 R HN 0.293 nan 8.270 nan 0.000 0.469 334 N N 0.450 119.140 118.700 -0.017 0.000 2.413 334 N HA 0.347 5.086 4.740 -0.001 0.000 0.266 334 N C -0.761 174.731 175.510 -0.030 0.000 1.238 334 N CA 0.009 53.046 53.050 -0.022 0.000 0.972 334 N CB 1.291 39.764 38.487 -0.022 0.000 1.210 334 N HN 0.006 nan 8.380 nan 0.000 0.547 335 A N 0.560 123.357 122.820 -0.037 0.000 2.437 335 A HA 0.433 4.752 4.320 -0.001 0.000 0.293 335 A C -1.127 176.406 177.584 -0.084 0.000 1.038 335 A CA -0.602 51.410 52.037 -0.042 0.000 0.708 335 A CB 0.861 19.884 19.000 0.039 0.000 1.251 335 A HN 0.567 nan 8.150 nan 0.000 0.409 336 L N 3.422 124.544 121.223 -0.168 0.000 2.275 336 L HA 0.675 5.014 4.340 -0.001 0.000 0.288 336 L C -1.197 175.491 176.870 -0.303 0.000 1.046 336 L CA -0.663 54.012 54.840 -0.275 0.000 0.805 336 L CB 1.406 43.239 42.059 -0.378 0.000 1.193 336 L HN 0.486 nan 8.230 nan 0.000 0.426 337 V N 5.171 124.925 119.914 -0.267 0.000 2.407 337 V HA 0.330 4.449 4.120 -0.001 0.000 0.291 337 V C -0.534 175.448 176.094 -0.187 0.000 1.018 337 V CA -0.507 61.720 62.300 -0.122 0.000 0.842 337 V CB 1.443 33.314 31.823 0.079 0.000 0.996 337 V HN 0.423 nan 8.190 nan 0.000 0.426 338 F N 4.483 124.470 119.950 0.061 0.000 2.404 338 F HA 0.381 4.908 4.527 -0.001 0.000 0.358 338 F C 0.923 176.735 175.800 0.019 0.000 1.120 338 F CA -0.614 57.403 58.000 0.028 0.000 1.144 338 F CB 1.653 40.676 39.000 0.039 0.000 1.133 338 F HN 0.397 nan 8.300 nan 0.000 0.495 339 V N 0.803 120.789 119.914 0.120 0.000 3.214 339 V HA 0.689 4.808 4.120 -0.001 0.000 0.330 339 V C 0.441 176.616 176.094 0.136 0.000 1.403 339 V CA 0.155 62.418 62.300 -0.063 0.000 1.143 339 V CB -0.087 31.414 31.823 -0.537 0.000 1.098 339 V HN 0.704 nan 8.190 nan 0.000 0.463 340 G N -0.990 107.945 108.800 0.224 0.000 2.690 340 G HA2 0.469 4.428 3.960 -0.001 0.000 0.293 340 G HA3 0.469 4.428 3.960 -0.001 0.000 0.293 340 G C -1.674 173.398 174.900 0.286 0.000 1.399 340 G CA -1.005 44.268 45.100 0.288 0.000 0.890 340 G HN 0.220 nan 8.290 nan 0.000 0.485 341 Y N 1.378 121.820 120.300 0.238 0.000 2.620 341 Y HA 0.284 4.833 4.550 -0.001 0.000 0.330 341 Y C 0.133 176.080 175.900 0.078 0.000 1.186 341 Y CA 0.304 58.514 58.100 0.184 0.000 1.467 341 Y CB 0.756 39.370 38.460 0.255 0.000 1.262 341 Y HN 0.263 nan 8.280 nan 0.000 0.550 342 Q N 8.796 128.170 119.800 -0.710 0.000 2.325 342 Q HA 0.335 4.674 4.340 -0.001 0.000 0.262 342 Q C -2.403 173.073 176.000 -0.873 0.000 0.968 342 Q CA -2.207 53.217 55.803 -0.632 0.000 0.877 342 Q CB 1.351 29.681 28.738 -0.680 0.000 1.253 342 Q HN 0.568 nan 8.270 nan 0.000 0.448 343 P HA -0.008 nan 4.420 nan 0.000 0.272 343 P C -0.181 177.026 177.300 -0.156 0.000 1.223 343 P CA -0.358 62.649 63.100 -0.156 0.000 0.784 343 P CB 0.947 32.685 31.700 0.063 0.000 0.923 344 Q N 1.070 120.833 119.800 -0.062 0.000 2.364 344 Q HA 0.201 4.540 4.340 -0.001 0.000 0.267 344 Q C 1.041 177.019 176.000 -0.036 0.000 0.999 344 Q CA 1.204 56.976 55.803 -0.052 0.000 0.886 344 Q CB 0.006 28.739 28.738 -0.007 0.000 1.243 344 Q HN 0.892 nan 8.270 nan 0.000 0.415 345 G N 2.584 111.359 108.800 -0.042 0.000 2.147 345 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.244 345 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.244 345 G C 0.203 175.084 174.900 -0.032 0.000 1.005 345 G CA 0.149 45.231 45.100 -0.029 0.000 0.713 345 G HN 0.911 nan 8.290 nan 0.000 0.515 346 G N -1.687 107.081 108.800 -0.054 0.000 2.568 346 G HA2 0.681 4.640 3.960 -0.001 0.000 0.313 346 G HA3 0.681 4.640 3.960 -0.001 0.000 0.313 346 G C 0.894 175.761 174.900 -0.055 0.000 1.227 346 G CA -0.077 44.992 45.100 -0.051 0.000 0.979 346 G HN 0.843 nan 8.290 nan 0.000 0.486 347 L N 1.107 122.308 121.223 -0.037 0.000 2.079 347 L HA 0.059 4.398 4.340 -0.001 0.000 0.210 347 L C 2.599 179.458 176.870 -0.018 0.000 1.081 347 L CA 2.999 57.828 54.840 -0.018 0.000 0.752 347 L CB -0.775 41.282 42.059 -0.003 0.000 0.896 347 L HN 0.621 nan 8.230 nan 0.000 0.433 348 G N -1.028 107.725 108.800 -0.079 0.000 2.433 348 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.216 348 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.216 348 G C 1.602 176.354 174.900 -0.247 0.000 1.186 348 G CA 0.859 45.827 45.100 -0.219 0.000 0.779 348 G HN 0.636 nan 8.290 nan 0.000 0.543 349 A N 0.486 123.169 122.820 -0.228 0.000 1.972 349 A HA -0.031 4.288 4.320 -0.001 0.000 0.219 349 A C 2.150 179.687 177.584 -0.079 0.000 1.169 349 A CA 2.050 53.985 52.037 -0.170 0.000 0.635 349 A CB -0.413 18.497 19.000 -0.150 0.000 0.810 349 A HN 0.528 nan 8.150 nan 0.000 0.446 350 E N -0.150 120.019 120.200 -0.052 0.000 2.072 350 E HA -0.147 4.203 4.350 -0.001 0.000 0.191 350 E C 1.848 178.452 176.600 0.006 0.000 0.985 350 E CA 1.185 57.573 56.400 -0.019 0.000 0.801 350 E CB -0.190 29.501 29.700 -0.015 0.000 0.750 350 E HN 0.678 nan 8.360 nan 0.000 0.452 351 I N 0.885 121.477 120.570 0.037 0.000 2.252 351 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 351 I C 2.332 178.503 176.117 0.090 0.000 1.102 351 I CA 0.818 62.167 61.300 0.082 0.000 1.385 351 I CB -0.181 37.925 38.000 0.175 0.000 1.064 351 I HN 0.191 nan 8.210 nan 0.000 0.414 352 I N 1.118 121.745 120.570 0.095 0.000 2.423 352 I HA -0.262 3.907 4.170 -0.001 0.000 0.254 352 I C 2.584 178.724 176.117 0.038 0.000 1.151 352 I CA 1.042 62.393 61.300 0.084 0.000 1.421 352 I CB -0.451 37.556 38.000 0.012 0.000 1.079 352 I HN 0.180 nan 8.210 nan 0.000 0.431 353 A N 0.224 123.054 122.820 0.016 0.000 2.216 353 A HA -0.102 4.217 4.320 -0.001 0.000 0.214 353 A C 1.136 178.728 177.584 0.013 0.000 1.160 353 A CA 0.302 52.345 52.037 0.009 0.000 0.725 353 A CB -0.180 18.820 19.000 -0.000 0.000 0.784 353 A HN 0.407 nan 8.150 nan 0.000 0.472 354 R N -1.659 118.852 120.500 0.018 0.000 3.267 354 R HA -0.118 4.222 4.340 -0.001 0.000 0.254 354 R C -2.464 173.839 176.300 0.005 0.000 0.993 354 R CA 0.988 57.094 56.100 0.010 0.000 0.670 354 R CB -2.600 27.706 30.300 0.009 0.000 1.125 354 R HN 0.606 nan 8.270 nan 0.000 0.434 355 P HA 0.201 nan 4.420 nan 0.000 0.278 355 P C -1.404 175.895 177.300 -0.002 0.000 1.266 355 P CA -1.183 61.917 63.100 0.000 0.000 0.807 355 P CB 0.554 32.254 31.700 -0.000 0.000 1.094 356 P HA -0.109 nan 4.420 nan 0.000 0.214 356 P C 0.374 177.670 177.300 -0.007 0.000 1.163 356 P CA 1.643 64.740 63.100 -0.005 0.000 0.889 356 P CB 0.006 31.704 31.700 -0.004 0.000 0.790 357 A N -1.328 121.487 122.820 -0.007 0.000 2.556 357 A HA 0.619 4.938 4.320 -0.001 0.000 0.294 357 A C -1.223 176.355 177.584 -0.009 0.000 1.091 357 A CA -0.538 51.493 52.037 -0.010 0.000 0.704 357 A CB 1.986 20.980 19.000 -0.010 0.000 1.300 357 A HN -0.100 nan 8.150 nan 0.000 0.406 358 V N 0.812 120.719 119.914 -0.013 0.000 2.735 358 V HA 0.522 4.641 4.120 -0.001 0.000 0.310 358 V C 0.167 176.249 176.094 -0.020 0.000 1.061 358 V CA -0.722 61.571 62.300 -0.012 0.000 0.913 358 V CB 1.829 33.648 31.823 -0.007 0.000 1.005 358 V HN 0.917 nan 8.190 nan 0.000 0.428 359 R N 3.905 124.394 120.500 -0.019 0.000 2.242 359 R HA 0.597 4.936 4.340 -0.001 0.000 0.334 359 R C -1.217 175.064 176.300 -0.032 0.000 1.071 359 R CA -0.054 56.031 56.100 -0.024 0.000 0.922 359 R CB 0.197 30.485 30.300 -0.020 0.000 1.023 359 R HN 0.683 nan 8.270 nan 0.000 0.458 360 I N 5.959 126.502 120.570 -0.045 0.000 2.499 360 I HA 0.150 4.319 4.170 -0.001 0.000 0.288 360 I C -0.437 175.636 176.117 -0.073 0.000 1.048 360 I CA -1.048 60.215 61.300 -0.062 0.000 1.062 360 I CB 1.939 39.894 38.000 -0.076 0.000 1.238 360 I HN 0.586 nan 8.210 nan 0.000 0.426 361 L N 6.659 127.838 121.223 -0.074 0.000 3.677 361 L HA -0.207 4.132 4.340 -0.001 0.000 0.464 361 L C 1.229 178.075 176.870 -0.039 0.000 1.278 361 L CA 1.302 56.103 54.840 -0.066 0.000 0.806 361 L CB -1.993 40.010 42.059 -0.093 0.000 1.610 361 L HN 1.106 nan 8.230 nan 0.000 0.867 362 G N -1.000 107.782 108.800 -0.031 0.000 2.168 362 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.257 362 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.257 362 G C 0.263 175.151 174.900 -0.020 0.000 0.997 362 G CA 0.749 45.837 45.100 -0.020 0.000 0.708 362 G HN 0.755 nan 8.290 nan 0.000 0.520 363 E N -0.148 120.035 120.200 -0.029 0.000 2.314 363 E HA 0.460 4.810 4.350 -0.001 0.000 0.272 363 E C -0.757 175.825 176.600 -0.031 0.000 0.884 363 E CA -0.909 55.474 56.400 -0.028 0.000 0.753 363 E CB 1.058 30.737 29.700 -0.034 0.000 1.213 363 E HN 0.094 nan 8.360 nan 0.000 0.432 364 E N 2.059 122.245 120.200 -0.023 0.000 2.229 364 E HA 0.236 4.585 4.350 -0.001 0.000 0.283 364 E C -0.439 176.147 176.600 -0.023 0.000 1.030 364 E CA -0.356 56.031 56.400 -0.021 0.000 0.836 364 E CB 1.612 31.303 29.700 -0.014 0.000 1.068 364 E HN 0.374 nan 8.360 nan 0.000 0.401 365 V N 0.808 120.706 119.914 -0.027 0.000 2.487 365 V HA 0.517 4.636 4.120 -0.001 0.000 0.298 365 V C -2.693 173.389 176.094 -0.020 0.000 1.028 365 V CA -2.962 59.321 62.300 -0.027 0.000 0.860 365 V CB 1.765 33.562 31.823 -0.044 0.000 0.991 365 V HN 0.322 nan 8.190 nan 0.000 0.427 366 P HA 0.204 nan 4.420 nan 0.000 0.267 366 P C -0.602 176.689 177.300 -0.015 0.000 1.205 366 P CA -0.015 63.078 63.100 -0.012 0.000 0.765 366 P CB 0.608 32.302 31.700 -0.009 0.000 0.828 367 L N 5.147 126.361 121.223 -0.015 0.000 2.352 367 L HA 0.246 4.586 4.340 -0.001 0.000 0.272 367 L C 0.936 177.792 176.870 -0.022 0.000 1.109 367 L CA 0.485 55.313 54.840 -0.020 0.000 0.952 367 L CB -0.475 41.574 42.059 -0.016 0.000 1.314 367 L HN 0.256 nan 8.230 nan 0.000 0.427 368 R N 2.595 123.081 120.500 -0.024 0.000 2.225 368 R HA 0.394 4.733 4.340 -0.001 0.000 0.194 368 R C 0.838 177.117 176.300 -0.033 0.000 0.957 368 R CA 0.341 56.427 56.100 -0.023 0.000 1.042 368 R CB 0.187 30.478 30.300 -0.016 0.000 1.004 368 R HN 0.637 nan 8.270 nan 0.000 0.509 369 A N 1.963 124.759 122.820 -0.042 0.000 2.507 369 A HA 0.127 4.446 4.320 -0.001 0.000 0.235 369 A C 0.464 177.993 177.584 -0.091 0.000 1.070 369 A CA -0.060 51.943 52.037 -0.057 0.000 0.768 369 A CB 0.235 19.198 19.000 -0.062 0.000 1.011 369 A HN 0.348 nan 8.150 nan 0.000 0.502 370 S N 0.389 116.022 115.700 -0.112 0.000 2.565 370 S HA 0.512 4.981 4.470 -0.001 0.000 0.276 370 S C -0.264 174.103 174.600 -0.388 0.000 1.326 370 S CA -0.642 57.430 58.200 -0.214 0.000 1.045 370 S CB 0.942 64.060 63.200 -0.137 0.000 0.918 370 S HN 0.819 nan 8.310 nan 0.000 0.505 371 V N 4.126 123.745 119.914 -0.492 0.000 2.495 371 V HA 0.498 4.617 4.120 -0.001 0.000 0.298 371 V C -0.630 175.114 176.094 -0.583 0.000 1.031 371 V CA -0.650 61.394 62.300 -0.427 0.000 0.871 371 V CB 1.276 33.014 31.823 -0.141 0.000 0.988 371 V HN 0.938 nan 8.190 nan 0.000 0.432 372 H N 1.729 120.805 119.070 0.009 0.000 2.759 372 H HA 0.448 5.003 4.556 -0.001 0.000 0.354 372 H C -0.759 174.680 175.328 0.184 0.000 1.074 372 H CA -0.567 55.531 56.048 0.084 0.000 1.226 372 H CB 2.277 32.072 29.762 0.055 0.000 1.648 372 H HN 0.530 nan 8.280 nan 0.000 0.529 373 T N 4.766 119.529 114.554 0.348 0.000 2.853 373 T HA 0.300 4.649 4.350 -0.001 0.000 0.317 373 T C 0.840 175.719 174.700 0.298 0.000 1.059 373 T CA -0.608 61.704 62.100 0.353 0.000 0.954 373 T CB -0.020 69.009 68.868 0.268 0.000 0.994 373 T HN 0.294 nan 8.240 nan 0.000 0.479 374 L N 3.058 124.476 121.223 0.324 0.000 2.475 374 L HA 0.352 4.692 4.340 -0.001 0.000 0.253 374 L C 1.790 178.877 176.870 0.362 0.000 1.137 374 L CA -0.645 54.404 54.840 0.347 0.000 1.058 374 L CB 0.237 42.579 42.059 0.472 0.000 1.382 374 L HN 0.781 nan 8.230 nan 0.000 0.416 375 G N 1.150 110.115 108.800 0.275 0.000 2.498 375 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.219 375 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.219 375 G C 1.439 176.413 174.900 0.124 0.000 1.119 375 G CA 0.691 45.937 45.100 0.242 0.000 0.766 375 G HN 0.715 nan 8.290 nan 0.000 0.552 376 G N 0.298 109.173 108.800 0.125 0.000 2.501 376 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.220 376 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.220 376 G C 1.171 176.031 174.900 -0.067 0.000 1.114 376 G CA 0.194 45.288 45.100 -0.010 0.000 0.757 376 G HN 0.408 nan 8.290 nan 0.000 0.559 377 F N 1.115 121.080 119.950 0.026 0.000 2.804 377 F HA 0.297 4.823 4.527 -0.002 0.000 0.303 377 F C 1.768 177.563 175.800 -0.008 0.000 1.154 377 F CA -0.354 57.683 58.000 0.062 0.000 1.401 377 F CB 0.081 39.102 39.000 0.036 0.000 1.106 377 F HN -0.023 nan 8.300 nan 0.000 0.568 378 S N 0.314 115.992 115.700 -0.035 0.000 2.552 378 S HA 0.161 4.630 4.470 -0.001 0.000 0.289 378 S C 1.463 175.989 174.600 -0.123 0.000 1.304 378 S CA 0.245 58.339 58.200 -0.176 0.000 1.063 378 S CB 0.767 63.459 63.200 -0.846 0.000 0.848 378 S HN 0.440 nan 8.310 nan 0.000 0.499 379 G N 3.735 112.540 108.800 0.008 0.000 3.042 379 G HA2 0.131 4.090 3.960 -0.001 0.000 0.212 379 G HA3 0.131 4.090 3.960 -0.001 0.000 0.212 379 G C 0.371 175.274 174.900 0.005 0.000 1.166 379 G CA -0.099 44.981 45.100 -0.034 0.000 0.767 379 G HN 0.779 nan 8.290 nan 0.000 0.546 380 H N 0.212 119.345 119.070 0.105 0.000 2.479 380 H HA 0.524 5.079 4.556 -0.001 0.000 0.335 380 H C 0.099 175.491 175.328 0.108 0.000 1.142 380 H CA -0.555 55.560 56.048 0.111 0.000 1.234 380 H CB 1.905 31.813 29.762 0.243 0.000 1.503 380 H HN 0.123 nan 8.280 nan 0.000 0.510 381 A N 2.486 125.395 122.820 0.148 0.000 2.524 381 A HA 0.315 4.634 4.320 -0.001 0.000 0.250 381 A C 1.085 178.672 177.584 0.004 0.000 1.078 381 A CA 0.372 52.443 52.037 0.057 0.000 0.761 381 A CB -0.229 18.744 19.000 -0.046 0.000 1.012 381 A HN 0.784 nan 8.150 nan 0.000 0.500 382 G N 0.431 109.143 108.800 -0.146 0.000 2.684 382 G HA2 0.263 4.222 3.960 -0.001 0.000 0.255 382 G HA3 0.263 4.222 3.960 -0.001 0.000 0.255 382 G C 0.752 175.552 174.900 -0.168 0.000 1.219 382 G CA 0.326 45.117 45.100 -0.514 0.000 0.901 382 G HN 0.953 nan 8.290 nan 0.000 0.548 383 Q N -0.403 119.324 119.800 -0.122 0.000 2.112 383 Q HA -0.236 4.103 4.340 -0.001 0.000 0.206 383 Q C 2.087 178.080 176.000 -0.011 0.000 0.987 383 Q CA 2.434 58.222 55.803 -0.025 0.000 0.858 383 Q CB -0.190 28.545 28.738 -0.005 0.000 0.905 383 Q HN 0.751 nan 8.270 nan 0.000 0.420 384 D N 0.159 120.545 120.400 -0.024 0.000 2.092 384 D HA -0.243 4.396 4.640 -0.001 0.000 0.193 384 D C 1.420 177.732 176.300 0.020 0.000 0.994 384 D CA 1.937 55.938 54.000 0.002 0.000 0.828 384 D CB -0.702 40.099 40.800 0.002 0.000 0.963 384 D HN 0.538 nan 8.370 nan 0.000 0.450 385 E N 0.294 120.502 120.200 0.014 0.000 2.150 385 E HA -0.043 4.306 4.350 -0.001 0.000 0.193 385 E C 2.526 179.172 176.600 0.075 0.000 0.985 385 E CA 0.333 56.758 56.400 0.042 0.000 0.814 385 E CB -0.144 29.570 29.700 0.024 0.000 0.752 385 E HN 0.325 nan 8.360 nan 0.000 0.466 386 L N 0.699 121.951 121.223 0.049 0.000 2.046 386 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 386 L C 2.452 179.396 176.870 0.122 0.000 1.077 386 L CA 0.897 55.785 54.840 0.080 0.000 0.747 386 L CB -0.336 41.749 42.059 0.043 0.000 0.896 386 L HN 0.165 nan 8.230 nan 0.000 0.432 387 L N -0.608 120.661 121.223 0.077 0.000 2.046 387 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 387 L C 2.234 179.145 176.870 0.067 0.000 1.077 387 L CA 1.058 55.936 54.840 0.063 0.000 0.747 387 L CB -0.605 41.477 42.059 0.039 0.000 0.896 387 L HN 0.277 nan 8.230 nan 0.000 0.432 388 D N -0.885 119.562 120.400 0.078 0.000 2.097 388 D HA -0.226 4.413 4.640 -0.001 0.000 0.197 388 D C 1.769 178.120 176.300 0.086 0.000 0.984 388 D CA 1.069 55.109 54.000 0.067 0.000 0.826 388 D CB -0.286 40.556 40.800 0.070 0.000 0.973 388 D HN 0.361 nan 8.370 nan 0.000 0.460 389 W N 1.133 122.402 121.300 -0.052 0.000 2.374 389 W HA -0.028 4.631 4.660 -0.001 0.000 0.288 389 W C 1.703 178.167 176.519 -0.092 0.000 1.218 389 W CA 0.955 58.249 57.345 -0.084 0.000 1.245 389 W CB -0.103 29.295 29.460 -0.103 0.000 1.126 389 W HN -0.074 nan 8.180 nan 0.000 0.545 390 L N 0.597 121.882 121.223 0.103 0.000 2.567 390 L HA 0.046 4.385 4.340 -0.001 0.000 0.225 390 L C 1.460 178.289 176.870 -0.067 0.000 1.119 390 L CA -0.107 54.730 54.840 -0.006 0.000 0.871 390 L CB -0.778 41.341 42.059 0.100 0.000 1.036 390 L HN -0.219 nan 8.230 nan 0.000 0.459 391 Q N 1.251 121.015 119.800 -0.059 0.000 2.283 391 Q HA -0.022 4.318 4.340 -0.001 0.000 0.301 391 Q C 1.175 177.124 176.000 -0.085 0.000 1.063 391 Q CA 1.418 57.188 55.803 -0.055 0.000 0.952 391 Q CB 0.706 29.419 28.738 -0.042 0.000 1.166 391 Q HN 0.463 nan 8.270 nan 0.000 0.381 392 G N 3.985 112.748 108.800 -0.061 0.000 2.205 392 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.261 392 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.261 392 G C -0.226 174.632 174.900 -0.070 0.000 0.980 392 G CA 0.290 45.351 45.100 -0.064 0.000 0.632 392 G HN 0.604 nan 8.290 nan 0.000 0.533 393 E N 1.415 121.567 120.200 -0.081 0.000 2.180 393 E HA 0.232 4.581 4.350 -0.001 0.000 0.283 393 E C -0.899 175.676 176.600 -0.041 0.000 1.061 393 E CA -1.255 55.100 56.400 -0.075 0.000 0.861 393 E CB 1.713 31.356 29.700 -0.094 0.000 1.056 393 E HN 0.310 nan 8.360 nan 0.000 0.407 394 P HA -0.158 nan 4.420 nan 0.000 0.215 394 P C 0.320 177.612 177.300 -0.013 0.000 1.157 394 P CA 1.166 64.254 63.100 -0.021 0.000 0.868 394 P CB 0.634 32.322 31.700 -0.019 0.000 0.788 395 R N -0.113 120.380 120.500 -0.011 0.000 2.451 395 R HA 0.506 4.845 4.340 -0.001 0.000 0.307 395 R C -1.602 174.701 176.300 0.004 0.000 0.965 395 R CA -0.526 55.572 56.100 -0.003 0.000 0.865 395 R CB 1.654 31.953 30.300 -0.002 0.000 1.174 395 R HN -0.183 nan 8.270 nan 0.000 0.455 396 V N 4.881 124.802 119.914 0.012 0.000 2.495 396 V HA 0.470 4.589 4.120 -0.001 0.000 0.298 396 V C -0.590 175.520 176.094 0.027 0.000 1.031 396 V CA -0.803 61.513 62.300 0.026 0.000 0.871 396 V CB 2.013 33.857 31.823 0.035 0.000 0.988 396 V HN 0.473 nan 8.190 nan 0.000 0.432 397 V N 6.074 126.007 119.914 0.032 0.000 2.407 397 V HA 0.453 4.573 4.120 -0.001 0.000 0.291 397 V C -0.167 175.950 176.094 0.039 0.000 1.018 397 V CA -0.450 61.865 62.300 0.025 0.000 0.842 397 V CB 1.628 33.455 31.823 0.007 0.000 0.996 397 V HN 0.642 nan 8.190 nan 0.000 0.426 398 L N 6.186 127.435 121.223 0.043 0.000 2.350 398 L HA 0.792 5.131 4.340 -0.001 0.000 0.275 398 L C 0.017 176.930 176.870 0.072 0.000 1.099 398 L CA -0.386 54.488 54.840 0.057 0.000 0.808 398 L CB 1.526 43.615 42.059 0.050 0.000 1.149 398 L HN 0.616 nan 8.230 nan 0.000 0.442 399 V N -1.368 118.609 119.914 0.105 0.000 3.181 399 V HA 0.463 4.582 4.120 -0.001 0.000 0.307 399 V C -0.169 176.062 176.094 0.229 0.000 1.310 399 V CA -0.826 61.571 62.300 0.161 0.000 1.067 399 V CB 1.578 33.520 31.823 0.198 0.000 1.081 399 V HN 0.896 nan 8.190 nan 0.000 0.453 400 H N 0.043 119.179 119.070 0.111 0.000 2.765 400 H HA -0.040 4.515 4.556 -0.001 0.000 0.332 400 H C -0.222 175.099 175.328 -0.012 0.000 1.180 400 H CA 1.493 57.586 56.048 0.076 0.000 1.142 400 H CB -0.968 28.871 29.762 0.129 0.000 1.576 400 H HN 2.197 nan 8.280 nan 0.000 0.420 401 G N 1.647 110.445 108.800 -0.004 0.000 2.411 401 G HA2 0.305 4.264 3.960 -0.001 0.000 0.295 401 G HA3 0.305 4.264 3.960 -0.001 0.000 0.295 401 G C -1.173 173.689 174.900 -0.062 0.000 1.542 401 G CA -0.634 44.431 45.100 -0.058 0.000 0.814 401 G HN 0.252 nan 8.290 nan 0.000 0.557 402 E N 0.300 120.444 120.200 -0.092 0.000 2.384 402 E HA 0.100 4.449 4.350 -0.001 0.000 0.266 402 E C 1.067 177.648 176.600 -0.031 0.000 1.012 402 E CA 0.057 56.422 56.400 -0.059 0.000 0.901 402 E CB 2.020 31.680 29.700 -0.066 0.000 0.967 402 E HN 0.704 nan 8.360 nan 0.000 0.435 403 E N 2.797 122.989 120.200 -0.013 0.000 2.169 403 E HA -0.327 4.022 4.350 -0.001 0.000 0.202 403 E C 0.958 177.556 176.600 -0.004 0.000 1.016 403 E CA 1.902 58.301 56.400 -0.002 0.000 0.817 403 E CB 0.225 29.926 29.700 0.003 0.000 0.736 403 E HN 0.466 nan 8.360 nan 0.000 0.462 404 E N 0.591 120.785 120.200 -0.009 0.000 2.077 404 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 404 E C 1.989 178.584 176.600 -0.009 0.000 0.989 404 E CA 1.291 57.687 56.400 -0.006 0.000 0.800 404 E CB -0.036 29.661 29.700 -0.005 0.000 0.746 404 E HN 0.216 nan 8.360 nan 0.000 0.452 405 K N 0.225 120.610 120.400 -0.024 0.000 2.025 405 K HA -0.072 4.247 4.320 -0.001 0.000 0.207 405 K C 2.068 178.661 176.600 -0.012 0.000 1.049 405 K CA 0.763 57.031 56.287 -0.031 0.000 0.933 405 K CB -0.470 31.983 32.500 -0.078 0.000 0.714 405 K HN 0.109 nan 8.250 nan 0.000 0.438 406 L N 1.004 122.222 121.223 -0.007 0.000 2.046 406 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 406 L C 2.346 179.223 176.870 0.013 0.000 1.077 406 L CA 1.225 56.070 54.840 0.009 0.000 0.747 406 L CB -0.905 41.164 42.059 0.017 0.000 0.896 406 L HN 0.032 nan 8.230 nan 0.000 0.432 407 L N -0.788 120.440 121.223 0.009 0.000 2.083 407 L HA -0.125 4.214 4.340 -0.001 0.000 0.209 407 L C 2.588 179.465 176.870 0.011 0.000 1.083 407 L CA 1.877 56.723 54.840 0.011 0.000 0.752 407 L CB -1.446 40.618 42.059 0.008 0.000 0.899 407 L HN 0.241 nan 8.230 nan 0.000 0.433 408 A N -0.876 121.950 122.820 0.010 0.000 1.858 408 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 408 A C 2.371 179.964 177.584 0.016 0.000 1.190 408 A CA 1.816 53.860 52.037 0.012 0.000 0.617 408 A CB -0.870 18.137 19.000 0.012 0.000 0.827 408 A HN 0.370 nan 8.150 nan 0.000 0.443 409 L N -0.614 120.619 121.223 0.017 0.000 2.017 409 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 409 L C 2.600 179.484 176.870 0.022 0.000 1.073 409 L CA 1.600 56.453 54.840 0.022 0.000 0.745 409 L CB -0.786 41.289 42.059 0.026 0.000 0.894 409 L HN 0.467 nan 8.230 nan 0.000 0.432 410 G N -0.341 108.472 108.800 0.021 0.000 2.469 410 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.219 410 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.219 410 G C 1.648 176.558 174.900 0.016 0.000 1.150 410 G CA 1.083 46.195 45.100 0.020 0.000 0.763 410 G HN 0.356 nan 8.290 nan 0.000 0.561 411 K N -0.132 120.277 120.400 0.015 0.000 2.057 411 K HA 0.058 4.378 4.320 -0.001 0.000 0.207 411 K C 2.524 179.132 176.600 0.013 0.000 1.049 411 K CA 0.844 57.139 56.287 0.013 0.000 0.931 411 K CB -0.246 32.261 32.500 0.012 0.000 0.714 411 K HN 0.349 nan 8.250 nan 0.000 0.440 412 L N 0.755 121.987 121.223 0.015 0.000 2.093 412 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 412 L C 2.311 179.190 176.870 0.015 0.000 1.085 412 L CA 0.885 55.735 54.840 0.015 0.000 0.755 412 L CB -0.343 41.727 42.059 0.018 0.000 0.904 412 L HN 0.220 nan 8.230 nan 0.000 0.435 413 L N -0.370 120.863 121.223 0.017 0.000 2.131 413 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 413 L C 2.843 179.720 176.870 0.011 0.000 1.092 413 L CA 1.003 55.852 54.840 0.016 0.000 0.759 413 L CB -0.685 41.387 42.059 0.021 0.000 0.903 413 L HN 0.241 nan 8.230 nan 0.000 0.435 414 A N 0.058 122.885 122.820 0.011 0.000 1.969 414 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 414 A C 2.148 179.736 177.584 0.006 0.000 1.169 414 A CA 1.098 53.140 52.037 0.008 0.000 0.635 414 A CB -0.583 18.422 19.000 0.008 0.000 0.810 414 A HN 0.386 nan 8.150 nan 0.000 0.445 415 L N -1.494 119.733 121.223 0.007 0.000 2.549 415 L HA -0.017 4.322 4.340 -0.001 0.000 0.229 415 L C 2.237 179.110 176.870 0.005 0.000 1.158 415 L CA 0.652 55.495 54.840 0.006 0.000 0.842 415 L CB -0.246 41.818 42.059 0.008 0.000 0.952 415 L HN 0.303 nan 8.230 nan 0.000 0.452 416 R N -0.515 119.987 120.500 0.004 0.000 2.393 416 R HA 0.158 4.497 4.340 -0.001 0.000 0.244 416 R C 1.281 177.580 176.300 -0.001 0.000 0.920 416 R CA 0.533 56.633 56.100 0.001 0.000 1.076 416 R CB 0.554 30.855 30.300 0.001 0.000 1.119 416 R HN 0.309 nan 8.270 nan 0.000 0.524 417 G N 0.626 109.426 108.800 -0.000 0.000 2.179 417 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.260 417 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.260 417 G C -0.028 174.870 174.900 -0.003 0.000 0.977 417 G CA -0.129 44.970 45.100 -0.002 0.000 0.641 417 G HN 0.363 nan 8.290 nan 0.000 0.533 418 Q N 0.421 120.220 119.800 -0.002 0.000 2.314 418 Q HA 0.410 4.749 4.340 -0.001 0.000 0.258 418 Q C 0.205 176.206 176.000 0.001 0.000 0.954 418 Q CA -0.140 55.661 55.803 -0.002 0.000 0.890 418 Q CB 1.055 29.793 28.738 -0.000 0.000 1.210 418 Q HN 0.515 nan 8.270 nan 0.000 0.410 419 E N 2.319 122.519 120.200 0.000 0.000 2.223 419 E HA 0.285 4.635 4.350 -0.001 0.000 0.282 419 E C -1.498 175.106 176.600 0.006 0.000 1.046 419 E CA -0.320 56.081 56.400 0.002 0.000 0.857 419 E CB 0.991 30.691 29.700 0.000 0.000 1.055 419 E HN 0.311 nan 8.360 nan 0.000 0.409 420 V N 3.712 123.631 119.914 0.008 0.000 2.962 420 V HA 0.747 4.867 4.120 -0.001 0.000 0.313 420 V C -1.148 174.953 176.094 0.012 0.000 1.099 420 V CA -0.011 62.297 62.300 0.013 0.000 0.971 420 V CB 2.302 34.136 31.823 0.017 0.000 1.028 420 V HN 0.865 nan 8.190 nan 0.000 0.430 421 S N 5.105 120.814 115.700 0.015 0.000 2.615 421 S HA 0.776 5.245 4.470 -0.001 0.000 0.269 421 S C -1.772 172.839 174.600 0.019 0.000 1.161 421 S CA -0.830 57.379 58.200 0.014 0.000 0.817 421 S CB 1.556 64.761 63.200 0.009 0.000 1.131 421 S HN 0.717 nan 8.310 nan 0.000 0.467 422 L N 1.798 123.033 121.223 0.020 0.000 2.309 422 L HA 0.786 5.125 4.340 -0.001 0.000 0.282 422 L C 0.749 177.635 176.870 0.028 0.000 1.036 422 L CA -0.305 54.552 54.840 0.028 0.000 0.806 422 L CB 1.224 43.300 42.059 0.029 0.000 1.220 422 L HN 1.077 nan 8.230 nan 0.000 0.429 423 A N 4.480 127.322 122.820 0.036 0.000 2.483 423 A HA 0.425 4.744 4.320 -0.001 0.000 0.238 423 A C 0.197 177.807 177.584 0.043 0.000 1.070 423 A CA 0.001 52.056 52.037 0.031 0.000 0.770 423 A CB 0.074 19.103 19.000 0.049 0.000 1.008 423 A HN 0.692 nan 8.150 nan 0.000 0.497 424 R N 0.820 121.332 120.500 0.021 0.000 2.534 424 R HA 0.294 4.633 4.340 -0.001 0.000 0.301 424 R C -0.958 175.362 176.300 0.033 0.000 0.961 424 R CA -0.631 55.497 56.100 0.046 0.000 0.871 424 R CB 1.472 31.788 30.300 0.026 0.000 1.170 424 R HN 0.725 nan 8.270 nan 0.000 0.446 425 F N 1.975 121.910 119.950 -0.026 0.000 2.623 425 F HA -0.024 4.503 4.527 -0.001 0.000 0.386 425 F C 1.424 177.153 175.800 -0.118 0.000 1.068 425 F CA 2.174 60.146 58.000 -0.047 0.000 1.265 425 F CB 0.512 39.523 39.000 0.019 0.000 1.026 425 F HN 0.921 nan 8.300 nan 0.000 0.568 426 G N 3.871 112.041 108.800 -1.051 0.000 2.175 426 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.265 426 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.265 426 G C 0.225 174.870 174.900 -0.424 0.000 0.979 426 G CA 0.417 45.001 45.100 -0.859 0.000 0.663 426 G HN 0.786 nan 8.290 nan 0.000 0.533 427 E N 0.811 120.827 120.200 -0.307 0.000 2.055 427 E HA 0.503 4.852 4.350 -0.001 0.000 0.274 427 E C 1.113 177.610 176.600 -0.171 0.000 0.949 427 E CA -0.101 56.200 56.400 -0.166 0.000 0.775 427 E CB 0.125 29.776 29.700 -0.082 0.000 1.097 427 E HN 0.379 nan 8.360 nan 0.000 0.404 428 G N 2.262 110.973 108.800 -0.149 0.000 2.491 428 G HA2 0.249 4.208 3.960 -0.001 0.000 0.238 428 G HA3 0.249 4.208 3.960 -0.001 0.000 0.238 428 G C -0.412 174.442 174.900 -0.075 0.000 1.277 428 G CA -0.304 44.725 45.100 -0.117 0.000 0.851 428 G HN 0.382 nan 8.290 nan 0.000 0.573 429 V N 5.035 124.909 119.914 -0.066 0.000 2.531 429 V HA 0.390 4.509 4.120 -0.001 0.000 0.301 429 V C -1.899 174.175 176.094 -0.033 0.000 1.034 429 V CA -1.403 60.871 62.300 -0.043 0.000 0.865 429 V CB 2.367 34.166 31.823 -0.040 0.000 0.995 429 V HN 0.735 nan 8.190 nan 0.000 0.424 430 P HA 0.272 nan 4.420 nan 0.000 0.275 430 P C -0.447 176.846 177.300 -0.012 0.000 1.227 430 P CA 0.111 63.201 63.100 -0.017 0.000 0.781 430 P CB 1.709 33.401 31.700 -0.013 0.000 0.906 431 V N 0.000 119.909 119.914 -0.008 0.000 2.409 431 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 431 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 431 V CB 0.000 31.825 31.823 0.004 0.000 1.184 431 V HN 0.000 nan 8.190 nan 0.000 0.556