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 4kbp_1_B DATA FIRST_RESID 9 DATA SEQUENCE RDMPLDSDVF RVPPGYNAPQ QVHITQGDLV GRAMIISWVT MDEPGSSAVR DATA SEQUENCE YWSEKNGRKR IAKGKMSTYR FFNYSSGFIH HTTIRKLKYN TKYYYEVGLR DATA SEQUENCE NTTRRFSFIT PPQTGLDVPY TFGLIGDLGQ SFDSNTTLSH YELSPKKGQT DATA SEQUENCE VLFVGDLSYA DRYPNHDNVR WDTWGRFTER SVAYQPWIWT AGNHEIEFAP DATA SEQUENCE EINETEPFKP FSYRYHVPYE ASQSTSPFWY SIKRASAHII VLSSYSAYGR DATA SEQUENCE GTPQYTWLKK ELRKVKRSET PWLIVLMHSP LYNSYNHHFM EGEAMRTKFE DATA SEQUENCE AWFVKYKVDV VFAGHVHAYE RSERVSNIAY KITDGLCTPV KDQSAPVYIT DATA SEQUENCE IGDAGNYGVI DSNMIQPQPE YSAFREASFG HGMFDIKNRT HAHFSWNRNQ DATA SEQUENCE DGVAVEADSV WFFNRHWYPV DDST 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.373 176.300 0.122 0.000 0.893 9 R CA 0.000 56.212 56.100 0.186 0.000 0.921 9 R CB 0.000 30.390 30.300 0.150 0.000 0.687 10 D N 1.856 122.282 120.400 0.044 0.000 2.389 10 D HA 0.154 4.793 4.640 -0.002 0.000 0.247 10 D C 0.314 176.489 176.300 -0.209 0.000 1.128 10 D CA 0.247 54.217 54.000 -0.050 0.000 0.884 10 D CB 0.777 41.643 40.800 0.110 0.000 1.194 10 D HN 0.199 nan 8.370 nan 0.000 0.441 11 M N 4.062 123.347 119.600 -0.525 0.000 2.248 11 M HA 0.052 4.530 4.480 -0.002 0.000 0.343 11 M C -1.852 174.419 176.300 -0.048 0.000 1.243 11 M CA -0.781 54.107 55.300 -0.686 0.000 1.025 11 M CB -0.014 32.075 32.600 -0.851 0.000 1.759 11 M HN 0.079 nan 8.290 nan 0.000 0.452 12 P HA 0.043 nan 4.420 nan 0.000 0.272 12 P C 0.500 177.962 177.300 0.271 0.000 1.223 12 P CA -0.169 63.017 63.100 0.142 0.000 0.784 12 P CB 0.760 32.535 31.700 0.126 0.000 0.923 13 L N 0.975 122.316 121.223 0.198 0.000 2.197 13 L HA -0.209 4.130 4.340 -0.002 0.000 0.215 13 L C 2.015 179.050 176.870 0.276 0.000 1.095 13 L CA 1.918 56.870 54.840 0.187 0.000 0.764 13 L CB -0.845 41.240 42.059 0.045 0.000 0.897 13 L HN 0.518 nan 8.230 nan 0.000 0.436 14 D N -1.431 119.083 120.400 0.190 0.000 2.323 14 D HA -0.063 4.575 4.640 -0.002 0.000 0.209 14 D C 0.744 177.109 176.300 0.108 0.000 0.973 14 D CA 0.096 54.180 54.000 0.140 0.000 0.874 14 D CB -0.152 40.703 40.800 0.091 0.000 0.930 14 D HN 0.145 nan 8.370 nan 0.000 0.521 15 S N 2.873 118.609 115.700 0.061 0.000 2.810 15 S HA -0.101 4.368 4.470 -0.002 0.000 0.329 15 S C 1.338 175.852 174.600 -0.143 0.000 1.231 15 S CA 0.331 58.443 58.200 -0.147 0.000 1.042 15 S CB 0.662 63.555 63.200 -0.511 0.000 0.756 15 S HN 0.375 nan 8.310 nan 0.000 0.504 16 D N 2.772 123.117 120.400 -0.093 0.000 2.239 16 D HA -0.156 4.483 4.640 -0.002 0.000 0.202 16 D C 1.629 177.895 176.300 -0.057 0.000 0.993 16 D CA 0.819 54.796 54.000 -0.038 0.000 0.874 16 D CB -0.277 40.510 40.800 -0.022 0.000 0.922 16 D HN 0.408 nan 8.370 nan 0.000 0.464 17 V N -0.111 119.671 119.914 -0.220 0.000 2.626 17 V HA -0.191 3.928 4.120 -0.002 0.000 0.252 17 V C 1.436 177.513 176.094 -0.028 0.000 1.067 17 V CA 1.139 63.309 62.300 -0.217 0.000 1.081 17 V CB -0.575 30.960 31.823 -0.480 0.000 0.686 17 V HN 0.022 nan 8.190 nan 0.000 0.468 18 F N 0.339 120.302 119.950 0.022 0.000 2.765 18 F HA 0.362 4.888 4.527 -0.002 0.000 0.302 18 F C 1.315 177.149 175.800 0.057 0.000 1.111 18 F CA -0.808 57.218 58.000 0.043 0.000 1.359 18 F CB -0.785 38.221 39.000 0.010 0.000 1.097 18 F HN 0.006 nan 8.300 nan 0.000 0.577 19 R N 0.630 121.257 120.500 0.212 0.000 2.640 19 R HA 0.188 4.526 4.340 -0.002 0.000 0.270 19 R C -0.085 176.303 176.300 0.146 0.000 1.024 19 R CA -0.146 56.045 56.100 0.151 0.000 1.085 19 R CB 0.831 31.194 30.300 0.106 0.000 0.963 19 R HN 0.029 nan 8.270 nan 0.000 0.426 20 V N 5.422 125.409 119.914 0.121 0.000 2.432 20 V HA 0.316 4.435 4.120 -0.002 0.000 0.275 20 V C -1.894 174.260 176.094 0.100 0.000 1.043 20 V CA -2.197 60.171 62.300 0.112 0.000 0.925 20 V CB 1.173 33.054 31.823 0.096 0.000 0.985 20 V HN 0.698 nan 8.190 nan 0.000 0.466 21 P HA 0.169 nan 4.420 nan 0.000 0.261 21 P C -2.628 174.718 177.300 0.076 0.000 1.173 21 P CA -0.553 62.603 63.100 0.092 0.000 0.760 21 P CB -0.118 31.647 31.700 0.107 0.000 0.783 22 P HA 0.336 nan 4.420 nan 0.000 0.275 22 P C 0.093 177.428 177.300 0.059 0.000 1.228 22 P CA 0.419 63.555 63.100 0.061 0.000 0.786 22 P CB 0.882 32.614 31.700 0.052 0.000 0.927 23 G N 0.995 109.838 108.800 0.073 0.000 2.402 23 G HA2 -0.001 3.957 3.960 -0.002 0.000 0.666 23 G HA3 -0.001 3.957 3.960 -0.002 0.000 0.666 23 G C -1.938 173.032 174.900 0.117 0.000 1.402 23 G CA -1.004 44.150 45.100 0.089 0.000 0.920 23 G HN 0.538 nan 8.290 nan 0.000 0.651 24 Y N 2.644 122.968 120.300 0.040 0.000 2.402 24 Y HA 0.464 5.012 4.550 -0.002 0.000 0.333 24 Y C 1.311 177.247 175.900 0.059 0.000 1.076 24 Y CA 0.718 58.846 58.100 0.046 0.000 1.299 24 Y CB 0.359 38.840 38.460 0.035 0.000 1.197 24 Y HN 0.983 nan 8.280 nan 0.000 0.517 25 N N 3.672 122.004 118.700 -0.614 0.000 2.696 25 N HA -0.226 4.513 4.740 -0.002 0.000 0.256 25 N C -1.324 174.113 175.510 -0.121 0.000 1.031 25 N CA 0.274 53.046 53.050 -0.463 0.000 0.730 25 N CB -0.705 37.367 38.487 -0.692 0.000 0.894 25 N HN 0.778 nan 8.380 nan 0.000 0.544 26 A N 1.662 124.461 122.820 -0.036 0.000 2.289 26 A HA 0.524 4.843 4.320 -0.002 0.000 0.298 26 A C -2.166 175.469 177.584 0.086 0.000 1.208 26 A CA -1.135 50.922 52.037 0.032 0.000 0.845 26 A CB 0.651 19.679 19.000 0.047 0.000 1.125 26 A HN 0.182 nan 8.150 nan 0.000 0.517 27 P HA 0.067 nan 4.420 nan 0.000 0.260 27 P C -0.419 177.002 177.300 0.201 0.000 1.185 27 P CA 0.563 63.770 63.100 0.178 0.000 0.763 27 P CB 0.341 32.018 31.700 -0.039 0.000 0.776 28 Q N 1.950 121.899 119.800 0.250 0.000 2.496 28 Q HA 0.433 4.772 4.340 -0.002 0.000 0.286 28 Q C -0.637 175.500 176.000 0.228 0.000 1.103 28 Q CA -0.991 54.936 55.803 0.207 0.000 0.813 28 Q CB 1.229 30.065 28.738 0.164 0.000 1.444 28 Q HN 0.241 nan 8.270 nan 0.000 0.443 29 Q N -0.853 119.061 119.800 0.190 0.000 2.468 29 Q HA -0.122 4.217 4.340 -0.002 0.000 0.289 29 Q C -0.788 175.374 176.000 0.271 0.000 1.299 29 Q CA 0.483 56.404 55.803 0.197 0.000 0.838 29 Q CB -1.849 27.005 28.738 0.193 0.000 1.195 29 Q HN 0.491 nan 8.270 nan 0.000 0.456 30 V N 1.297 121.301 119.914 0.150 0.000 2.655 30 V HA 0.208 4.326 4.120 -0.002 0.000 0.300 30 V C 0.340 176.478 176.094 0.074 0.000 1.044 30 V CA 0.919 63.238 62.300 0.032 0.000 1.095 30 V CB 0.344 31.947 31.823 -0.367 0.000 0.952 30 V HN 0.483 nan 8.190 nan 0.000 0.485 31 H N 2.601 121.637 119.070 -0.057 0.000 3.079 31 H HA 0.785 5.340 4.556 -0.002 0.000 0.356 31 H C -0.861 174.481 175.328 0.024 0.000 1.221 31 H CA -1.127 54.914 56.048 -0.011 0.000 1.185 31 H CB 1.325 31.164 29.762 0.130 0.000 1.882 31 H HN 0.636 nan 8.280 nan 0.000 0.543 32 I N -0.385 120.243 120.570 0.095 0.000 3.206 32 I HA 0.957 5.125 4.170 -0.002 0.000 0.313 32 I C -1.213 174.982 176.117 0.130 0.000 1.103 32 I CA -0.872 60.420 61.300 -0.014 0.000 0.985 32 I CB 2.749 40.642 38.000 -0.179 0.000 1.240 32 I HN 0.823 nan 8.210 nan 0.000 0.464 33 T N 0.316 114.891 114.554 0.036 0.000 2.718 33 T HA 0.209 4.558 4.350 -0.002 0.000 0.306 33 T C -1.152 173.533 174.700 -0.025 0.000 1.485 33 T CA -0.703 61.450 62.100 0.088 0.000 0.997 33 T CB 1.343 70.335 68.868 0.208 0.000 1.504 33 T HN 0.823 nan 8.240 nan 0.000 0.497 34 Q N -0.102 119.706 119.800 0.014 0.000 2.332 34 Q HA 0.490 4.828 4.340 -0.002 0.000 0.263 34 Q C 0.919 176.885 176.000 -0.057 0.000 0.979 34 Q CA 0.199 55.981 55.803 -0.034 0.000 0.885 34 Q CB 0.423 29.176 28.738 0.024 0.000 1.218 34 Q HN 0.961 nan 8.270 nan 0.000 0.405 35 G N 3.038 111.771 108.800 -0.112 0.000 3.159 35 G HA2 0.064 4.023 3.960 -0.002 0.000 0.232 35 G HA3 0.064 4.023 3.960 -0.002 0.000 0.232 35 G C -0.488 174.345 174.900 -0.111 0.000 1.116 35 G CA 0.296 45.321 45.100 -0.124 0.000 0.767 35 G HN 0.796 nan 8.290 nan 0.000 0.547 36 D N -1.222 119.130 120.400 -0.080 0.000 2.798 36 D HA 0.213 4.851 4.640 -0.002 0.000 0.308 36 D C 0.901 177.190 176.300 -0.018 0.000 1.187 36 D CA -0.927 53.036 54.000 -0.061 0.000 1.033 36 D CB 0.554 41.315 40.800 -0.065 0.000 1.445 36 D HN -0.186 nan 8.370 nan 0.000 0.550 37 L N 0.046 121.267 121.223 -0.002 0.000 2.156 37 L HA 0.082 4.421 4.340 -0.002 0.000 0.208 37 L C 1.571 178.454 176.870 0.021 0.000 1.095 37 L CA 1.782 56.633 54.840 0.019 0.000 0.770 37 L CB -0.092 41.983 42.059 0.027 0.000 0.914 37 L HN 0.542 nan 8.230 nan 0.000 0.439 38 V N -4.350 115.590 119.914 0.042 0.000 3.477 38 V HA 0.647 4.765 4.120 -0.002 0.000 0.297 38 V C 1.093 177.285 176.094 0.164 0.000 1.433 38 V CA 0.448 62.807 62.300 0.098 0.000 1.052 38 V CB 0.164 32.075 31.823 0.147 0.000 0.895 38 V HN 0.408 nan 8.190 nan 0.000 0.438 39 G N 2.328 111.172 108.800 0.073 0.000 2.255 39 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.196 39 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.196 39 G C 0.722 175.573 174.900 -0.083 0.000 0.998 39 G CA -0.016 45.124 45.100 0.067 0.000 0.656 39 G HN 0.825 nan 8.290 nan 0.000 0.490 40 R N 0.005 120.386 120.500 -0.198 0.000 3.179 40 R HA 0.758 5.096 4.340 -0.002 0.000 0.317 40 R C 0.104 176.272 176.300 -0.220 0.000 1.331 40 R CA 0.454 56.376 56.100 -0.297 0.000 1.184 40 R CB 0.404 30.403 30.300 -0.502 0.000 1.408 40 R HN 1.221 nan 8.270 nan 0.000 0.598 41 A N 1.319 124.015 122.820 -0.207 0.000 2.594 41 A HA 0.638 4.957 4.320 -0.002 0.000 0.296 41 A C -1.241 176.180 177.584 -0.272 0.000 1.061 41 A CA -0.871 51.030 52.037 -0.228 0.000 0.689 41 A CB 1.825 20.724 19.000 -0.169 0.000 1.280 41 A HN 0.223 nan 8.150 nan 0.000 0.406 42 M N 1.658 121.048 119.600 -0.350 0.000 2.572 42 M HA 0.540 5.018 4.480 -0.002 0.000 0.299 42 M C -1.225 174.887 176.300 -0.314 0.000 1.205 42 M CA -0.300 54.753 55.300 -0.412 0.000 0.876 42 M CB 1.832 33.978 32.600 -0.757 0.000 1.728 42 M HN 0.643 nan 8.290 nan 0.000 0.458 43 I N 3.757 124.182 120.570 -0.241 0.000 2.355 43 I HA 0.357 4.525 4.170 -0.002 0.000 0.288 43 I C -0.501 175.509 176.117 -0.179 0.000 0.999 43 I CA -0.654 60.549 61.300 -0.162 0.000 1.163 43 I CB 1.215 39.164 38.000 -0.086 0.000 1.316 43 I HN 0.390 nan 8.210 nan 0.000 0.454 44 I N 5.183 125.653 120.570 -0.168 0.000 2.353 44 I HA 0.403 4.571 4.170 -0.002 0.000 0.293 44 I C 0.066 176.203 176.117 0.033 0.000 0.992 44 I CA -0.146 61.060 61.300 -0.157 0.000 1.268 44 I CB 1.233 39.109 38.000 -0.208 0.000 1.387 44 I HN 0.456 nan 8.210 nan 0.000 0.478 45 S N 6.148 121.798 115.700 -0.083 0.000 2.541 45 S HA 0.768 5.237 4.470 -0.002 0.000 0.280 45 S C -1.045 173.513 174.600 -0.069 0.000 1.112 45 S CA -0.733 57.284 58.200 -0.305 0.000 0.925 45 S CB 2.214 64.951 63.200 -0.771 0.000 1.067 45 S HN 0.739 nan 8.310 nan 0.000 0.479 46 W N 0.188 121.301 121.300 -0.313 0.000 2.894 46 W HA 0.836 5.495 4.660 -0.001 0.000 0.389 46 W C -2.393 174.126 176.519 -0.001 0.000 1.177 46 W CA -1.064 56.214 57.345 -0.112 0.000 1.176 46 W CB 0.429 29.860 29.460 -0.049 0.000 1.483 46 W HN 0.453 nan 8.180 nan 0.000 0.585 47 V N 1.809 121.875 119.914 0.253 0.000 2.789 47 V HA 0.733 4.852 4.120 -0.002 0.000 0.311 47 V C -0.358 175.919 176.094 0.306 0.000 1.073 47 V CA -0.611 61.770 62.300 0.135 0.000 0.921 47 V CB 1.922 33.787 31.823 0.069 0.000 1.009 47 V HN 0.677 nan 8.190 nan 0.000 0.426 48 T N 1.778 116.518 114.554 0.310 0.000 2.863 48 T HA 0.605 4.953 4.350 -0.002 0.000 0.285 48 T C 0.299 175.147 174.700 0.248 0.000 1.009 48 T CA -0.764 61.522 62.100 0.309 0.000 0.989 48 T CB 1.913 71.015 68.868 0.391 0.000 1.004 48 T HN 0.399 nan 8.240 nan 0.000 0.455 49 M N 0.798 120.481 119.600 0.138 0.000 2.449 49 M HA 0.145 4.623 4.480 -0.002 0.000 0.262 49 M C 0.652 177.026 176.300 0.122 0.000 1.152 49 M CA 0.242 55.587 55.300 0.074 0.000 1.104 49 M CB -0.191 32.417 32.600 0.012 0.000 1.416 49 M HN 0.638 nan 8.290 nan 0.000 0.519 50 D N 1.914 122.337 120.400 0.040 0.000 2.120 50 D HA -0.002 4.637 4.640 -0.002 0.000 0.202 50 D C 0.398 176.768 176.300 0.116 0.000 0.972 50 D CA 1.060 55.052 54.000 -0.013 0.000 0.837 50 D CB 0.429 40.968 40.800 -0.435 0.000 0.989 50 D HN 0.541 nan 8.370 nan 0.000 0.469 51 E N -1.735 118.489 120.200 0.039 0.000 2.407 51 E HA 0.277 4.626 4.350 -0.002 0.000 0.279 51 E C -2.587 173.744 176.600 -0.449 0.000 1.012 51 E CA -1.501 54.813 56.400 -0.144 0.000 0.800 51 E CB 1.908 31.590 29.700 -0.029 0.000 1.276 51 E HN -0.364 nan 8.360 nan 0.000 0.452 52 P HA -0.256 nan 4.420 nan 0.000 0.219 52 P C 0.668 177.906 177.300 -0.103 0.000 1.159 52 P CA 3.169 65.730 63.100 -0.899 0.000 0.944 52 P CB -0.262 31.046 31.700 -0.654 0.000 0.792 53 G N -2.354 106.414 108.800 -0.053 0.000 2.760 53 G HA2 -0.131 3.827 3.960 -0.002 0.000 0.246 53 G HA3 -0.131 3.827 3.960 -0.002 0.000 0.246 53 G C -0.284 174.671 174.900 0.092 0.000 1.359 53 G CA -0.263 44.870 45.100 0.055 0.000 0.861 53 G HN 0.415 nan 8.290 nan 0.000 0.541 54 S N -1.218 114.525 115.700 0.072 0.000 2.578 54 S HA 0.673 5.142 4.470 -0.002 0.000 0.283 54 S C 1.036 175.710 174.600 0.124 0.000 1.195 54 S CA 0.485 58.741 58.200 0.094 0.000 1.050 54 S CB 1.330 64.580 63.200 0.083 0.000 1.012 54 S HN 1.321 nan 8.310 nan 0.000 0.511 55 S N 2.620 118.431 115.700 0.184 0.000 2.574 55 S HA 0.405 4.874 4.470 -0.002 0.000 0.242 55 S C 0.339 175.130 174.600 0.319 0.000 0.982 55 S CA -0.368 57.994 58.200 0.269 0.000 0.977 55 S CB 0.078 63.406 63.200 0.212 0.000 0.814 55 S HN 0.824 nan 8.310 nan 0.000 0.464 56 A N 1.197 124.160 122.820 0.238 0.000 2.302 56 A HA 0.728 5.046 4.320 -0.002 0.000 0.285 56 A C -0.243 177.456 177.584 0.191 0.000 1.105 56 A CA -0.338 51.816 52.037 0.195 0.000 0.816 56 A CB 0.632 19.714 19.000 0.137 0.000 1.067 56 A HN 0.236 nan 8.150 nan 0.000 0.489 57 V N 1.692 121.723 119.914 0.195 0.000 2.638 57 V HA 0.498 4.617 4.120 -0.002 0.000 0.306 57 V C 0.027 176.297 176.094 0.293 0.000 1.052 57 V CA -0.633 61.773 62.300 0.176 0.000 0.885 57 V CB 1.715 33.628 31.823 0.151 0.000 0.999 57 V HN 1.005 nan 8.190 nan 0.000 0.424 58 R N 3.932 124.616 120.500 0.306 0.000 2.407 58 R HA 0.707 5.045 4.340 -0.002 0.000 0.303 58 R C -1.548 175.088 176.300 0.559 0.000 0.981 58 R CA -0.370 55.959 56.100 0.382 0.000 0.905 58 R CB 1.368 31.856 30.300 0.313 0.000 1.099 58 R HN 0.795 nan 8.270 nan 0.000 0.459 59 Y N 1.381 121.926 120.300 0.408 0.000 2.609 59 Y HA 0.739 5.287 4.550 -0.002 0.000 0.336 59 Y C -1.940 174.280 175.900 0.533 0.000 1.129 59 Y CA -1.599 56.698 58.100 0.328 0.000 1.040 59 Y CB 0.937 39.526 38.460 0.215 0.000 1.310 59 Y HN 0.767 nan 8.280 nan 0.000 0.460 60 W N 0.624 122.139 121.300 0.359 0.000 3.153 60 W HA 0.743 5.401 4.660 -0.003 0.000 0.316 60 W C -1.778 174.878 176.519 0.229 0.000 1.255 60 W CA -1.029 56.440 57.345 0.207 0.000 1.192 60 W CB 0.655 30.153 29.460 0.063 0.000 1.400 60 W HN 0.843 nan 8.180 nan 0.000 0.568 61 S N -0.189 115.564 115.700 0.088 0.000 2.616 61 S HA 0.236 4.704 4.470 -0.002 0.000 0.277 61 S C 0.629 175.219 174.600 -0.016 0.000 1.234 61 S CA 0.023 57.985 58.200 -0.397 0.000 1.028 61 S CB 1.964 64.811 63.200 -0.589 0.000 0.988 61 S HN 0.793 nan 8.310 nan 0.000 0.522 62 E N 1.625 121.768 120.200 -0.094 0.000 2.130 62 E HA -0.263 4.086 4.350 -0.002 0.000 0.196 62 E C 1.685 178.351 176.600 0.110 0.000 0.998 62 E CA 1.935 58.412 56.400 0.128 0.000 0.806 62 E CB -0.116 29.603 29.700 0.032 0.000 0.738 62 E HN 0.843 nan 8.360 nan 0.000 0.459 63 K N 0.400 120.814 120.400 0.023 0.000 1.992 63 K HA -0.072 4.247 4.320 -0.002 0.000 0.210 63 K C 1.291 177.923 176.600 0.053 0.000 1.036 63 K CA 1.098 57.403 56.287 0.031 0.000 0.946 63 K CB -0.491 32.011 32.500 0.003 0.000 0.742 63 K HN -0.072 nan 8.250 nan 0.000 0.442 64 N N 1.363 120.092 118.700 0.049 0.000 2.663 64 N HA 0.026 4.764 4.740 -0.002 0.000 0.250 64 N C 0.268 175.846 175.510 0.112 0.000 1.129 64 N CA -0.210 52.879 53.050 0.064 0.000 0.995 64 N CB 0.793 39.316 38.487 0.060 0.000 1.324 64 N HN 0.491 nan 8.380 nan 0.000 0.512 65 G N 2.443 111.307 108.800 0.107 0.000 2.780 65 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.205 65 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.205 65 G C 0.783 175.695 174.900 0.021 0.000 1.158 65 G CA -0.243 44.927 45.100 0.116 0.000 0.812 65 G HN 0.645 nan 8.290 nan 0.000 0.521 66 R N 1.045 121.577 120.500 0.053 0.000 2.446 66 R HA 0.071 4.410 4.340 -0.002 0.000 0.325 66 R C -0.240 176.077 176.300 0.028 0.000 0.997 66 R CA 0.038 56.142 56.100 0.008 0.000 1.010 66 R CB 0.144 30.457 30.300 0.022 0.000 0.946 66 R HN 0.090 nan 8.270 nan 0.000 0.422 67 K N 5.253 125.616 120.400 -0.063 0.000 2.297 67 K HA 0.153 4.471 4.320 -0.002 0.000 0.286 67 K C -0.239 176.314 176.600 -0.079 0.000 1.053 67 K CA -0.088 56.179 56.287 -0.032 0.000 0.940 67 K CB 1.094 33.479 32.500 -0.192 0.000 1.019 67 K HN 0.530 nan 8.250 nan 0.000 0.475 68 R N 2.023 122.400 120.500 -0.206 0.000 2.919 68 R HA 0.593 4.932 4.340 -0.002 0.000 0.260 68 R C -0.411 175.777 176.300 -0.186 0.000 1.067 68 R CA -0.790 55.134 56.100 -0.293 0.000 1.003 68 R CB 1.433 31.404 30.300 -0.548 0.000 1.192 68 R HN 0.437 nan 8.270 nan 0.000 0.488 69 I N 0.824 121.399 120.570 0.008 0.000 2.498 69 I HA 0.516 4.685 4.170 -0.002 0.000 0.290 69 I C -0.816 175.451 176.117 0.250 0.000 1.032 69 I CA -0.790 60.609 61.300 0.165 0.000 1.073 69 I CB 2.130 40.196 38.000 0.109 0.000 1.251 69 I HN 0.700 nan 8.210 nan 0.000 0.426 70 A N 6.603 129.610 122.820 0.313 0.000 2.337 70 A HA 0.699 5.018 4.320 -0.002 0.000 0.329 70 A C -0.779 176.904 177.584 0.165 0.000 1.146 70 A CA -0.632 51.541 52.037 0.227 0.000 0.800 70 A CB 1.375 20.487 19.000 0.187 0.000 1.220 70 A HN 0.501 nan 8.150 nan 0.000 0.472 71 K N 1.448 121.921 120.400 0.121 0.000 2.307 71 K HA 0.565 4.884 4.320 -0.002 0.000 0.263 71 K C 0.369 177.023 176.600 0.089 0.000 0.973 71 K CA 0.020 56.372 56.287 0.109 0.000 0.846 71 K CB 1.555 34.106 32.500 0.084 0.000 1.100 71 K HN 0.925 nan 8.250 nan 0.000 0.438 72 G N 2.293 111.156 108.800 0.106 0.000 2.890 72 G HA2 0.497 4.455 3.960 -0.002 0.000 0.189 72 G HA3 0.497 4.455 3.960 -0.002 0.000 0.189 72 G C -0.758 174.165 174.900 0.040 0.000 1.342 72 G CA -0.298 44.841 45.100 0.065 0.000 1.026 72 G HN 0.438 nan 8.290 nan 0.000 0.579 73 K N -0.831 119.570 120.400 0.002 0.000 2.444 73 K HA 0.534 4.853 4.320 -0.002 0.000 0.252 73 K C -1.005 175.544 176.600 -0.086 0.000 0.993 73 K CA -0.744 55.534 56.287 -0.015 0.000 0.847 73 K CB 2.578 35.073 32.500 -0.008 0.000 1.340 73 K HN 0.378 nan 8.250 nan 0.000 0.446 74 M N 1.477 121.018 119.600 -0.098 0.000 2.535 74 M HA 0.431 4.910 4.480 -0.002 0.000 0.314 74 M C -1.406 174.818 176.300 -0.126 0.000 1.153 74 M CA -0.230 54.926 55.300 -0.240 0.000 0.924 74 M CB 2.022 34.470 32.600 -0.254 0.000 1.710 74 M HN 0.815 nan 8.290 nan 0.000 0.451 75 S N 1.567 117.182 115.700 -0.142 0.000 2.638 75 S HA 0.917 5.386 4.470 -0.002 0.000 0.274 75 S C -0.855 173.731 174.600 -0.023 0.000 1.157 75 S CA -0.655 57.551 58.200 0.010 0.000 0.826 75 S CB 2.031 65.325 63.200 0.156 0.000 1.139 75 S HN 0.845 nan 8.310 nan 0.000 0.474 76 T N -1.263 113.291 114.554 -0.001 0.000 2.853 76 T HA 0.791 5.139 4.350 -0.002 0.000 0.311 76 T C -1.434 173.140 174.700 -0.210 0.000 1.307 76 T CA -0.849 61.154 62.100 -0.162 0.000 1.019 76 T CB 1.267 70.010 68.868 -0.208 0.000 1.264 76 T HN 1.509 nan 8.240 nan 0.000 0.497 77 Y N -1.159 118.862 120.300 -0.464 0.000 2.625 77 Y HA 0.845 5.393 4.550 -0.002 0.000 0.338 77 Y C -1.254 174.479 175.900 -0.278 0.000 1.123 77 Y CA -1.479 56.295 58.100 -0.543 0.000 1.046 77 Y CB 1.552 39.318 38.460 -1.157 0.000 1.299 77 Y HN 0.827 nan 8.280 nan 0.000 0.464 78 R N 1.706 122.145 120.500 -0.102 0.000 2.599 78 R HA 0.418 4.757 4.340 -0.002 0.000 0.295 78 R C -0.917 175.509 176.300 0.210 0.000 0.963 78 R CA -0.673 55.370 56.100 -0.094 0.000 0.883 78 R CB 1.990 32.228 30.300 -0.103 0.000 1.171 78 R HN 0.789 nan 8.270 nan 0.000 0.450 79 F N 1.538 121.616 119.950 0.213 0.000 2.304 79 F HA 0.201 4.727 4.527 -0.002 0.000 0.267 79 F C 0.964 176.920 175.800 0.260 0.000 1.062 79 F CA 0.691 58.866 58.000 0.293 0.000 1.112 79 F CB -0.021 39.184 39.000 0.342 0.000 1.118 79 F HN 0.477 nan 8.300 nan 0.000 0.575 80 F N 1.002 120.938 119.950 -0.023 0.000 2.083 80 F HA 0.200 4.726 4.527 -0.002 0.000 0.225 80 F C 1.236 177.021 175.800 -0.026 0.000 1.146 80 F CA 0.341 58.242 58.000 -0.165 0.000 1.267 80 F CB -0.849 38.061 39.000 -0.151 0.000 1.684 80 F HN 0.036 nan 8.300 nan 0.000 0.436 81 N N -0.044 118.511 118.700 -0.243 0.000 2.276 81 N HA 0.031 4.770 4.740 -0.002 0.000 0.212 81 N C -0.599 174.904 175.510 -0.013 0.000 1.127 81 N CA -0.178 52.690 53.050 -0.303 0.000 0.834 81 N CB -0.880 37.378 38.487 -0.382 0.000 1.014 81 N HN 0.452 nan 8.380 nan 0.000 0.491 82 Y N 0.972 121.272 120.300 -0.000 0.000 2.432 82 Y HA 0.602 5.150 4.550 -0.002 0.000 0.322 82 Y C -0.591 175.230 175.900 -0.132 0.000 1.246 82 Y CA -0.813 57.280 58.100 -0.013 0.000 1.268 82 Y CB 1.510 40.035 38.460 0.108 0.000 1.276 82 Y HN -0.009 nan 8.280 nan 0.000 0.499 83 S N 2.637 117.691 115.700 -1.076 0.000 2.689 83 S HA 0.269 4.738 4.470 -0.002 0.000 0.274 83 S C -0.984 172.833 174.600 -1.305 0.000 1.176 83 S CA -0.902 56.736 58.200 -0.938 0.000 1.014 83 S CB 0.739 63.605 63.200 -0.557 0.000 1.071 83 S HN 0.866 nan 8.310 nan 0.000 0.478 84 S N 2.591 117.575 115.700 -1.193 0.000 2.587 84 S HA 0.589 5.058 4.470 -0.002 0.000 0.260 84 S C 0.953 175.091 174.600 -0.770 0.000 1.353 84 S CA -0.035 57.612 58.200 -0.922 0.000 0.995 84 S CB 0.311 62.987 63.200 -0.873 0.000 0.912 84 S HN 0.871 nan 8.310 nan 0.000 0.568 85 G N -0.248 108.191 108.800 -0.602 0.000 2.582 85 G HA2 0.523 4.482 3.960 -0.002 0.000 0.232 85 G HA3 0.523 4.482 3.960 -0.002 0.000 0.232 85 G C -0.956 173.381 174.900 -0.937 0.000 1.458 85 G CA -1.009 43.632 45.100 -0.765 0.000 1.062 85 G HN 0.609 nan 8.290 nan 0.000 0.566 86 F N 0.402 120.236 119.950 -0.193 0.000 2.361 86 F HA 0.450 4.976 4.527 -0.002 0.000 0.364 86 F C 0.496 175.990 175.800 -0.511 0.000 1.120 86 F CA -0.554 57.251 58.000 -0.326 0.000 1.102 86 F CB 1.040 39.876 39.000 -0.275 0.000 1.183 86 F HN -0.001 nan 8.300 nan 0.000 0.476 87 I N 3.950 124.263 120.570 -0.429 0.000 2.441 87 I HA 0.231 4.400 4.170 -0.002 0.000 0.287 87 I C -0.390 175.185 176.117 -0.903 0.000 1.049 87 I CA -0.280 60.694 61.300 -0.543 0.000 1.381 87 I CB 0.650 38.451 38.000 -0.332 0.000 1.409 87 I HN 0.560 nan 8.210 nan 0.000 0.523 88 H N 4.183 122.643 119.070 -1.016 0.000 2.538 88 H HA 0.549 5.104 4.556 -0.002 0.000 0.353 88 H C -0.937 173.591 175.328 -1.333 0.000 1.109 88 H CA -0.640 54.675 56.048 -1.221 0.000 1.192 88 H CB 1.396 29.939 29.762 -2.030 0.000 1.555 88 H HN 0.437 nan 8.280 nan 0.000 0.518 89 H N 1.849 120.611 119.070 -0.513 0.000 2.924 89 H HA 0.346 4.901 4.556 -0.002 0.000 0.333 89 H C -0.877 174.336 175.328 -0.192 0.000 0.979 89 H CA -0.531 55.284 56.048 -0.388 0.000 1.326 89 H CB 1.701 31.171 29.762 -0.487 0.000 1.600 89 H HN 0.602 nan 8.280 nan 0.000 0.520 90 T N 2.502 117.074 114.554 0.031 0.000 2.876 90 T HA 0.352 4.701 4.350 -0.002 0.000 0.289 90 T C 0.051 174.746 174.700 -0.008 0.000 1.014 90 T CA -0.602 61.533 62.100 0.059 0.000 0.986 90 T CB 1.890 70.868 68.868 0.183 0.000 1.021 90 T HN 0.385 nan 8.240 nan 0.000 0.458 91 T N 3.209 117.737 114.554 -0.042 0.000 2.770 91 T HA 0.540 4.889 4.350 -0.002 0.000 0.283 91 T C 0.080 174.701 174.700 -0.132 0.000 0.988 91 T CA -0.491 61.547 62.100 -0.104 0.000 0.957 91 T CB 0.337 69.146 68.868 -0.099 0.000 0.930 91 T HN 0.412 nan 8.240 nan 0.000 0.443 92 I N 3.804 124.237 120.570 -0.228 0.000 2.331 92 I HA 0.442 4.611 4.170 -0.002 0.000 0.292 92 I C 0.669 176.628 176.117 -0.263 0.000 0.998 92 I CA -0.657 60.453 61.300 -0.316 0.000 1.267 92 I CB 1.064 38.724 38.000 -0.566 0.000 1.386 92 I HN 0.374 nan 8.210 nan 0.000 0.476 93 R N 4.225 124.623 120.500 -0.170 0.000 2.875 93 R HA 0.489 4.827 4.340 -0.002 0.000 0.251 93 R C -0.354 175.894 176.300 -0.087 0.000 1.123 93 R CA -1.052 54.974 56.100 -0.124 0.000 1.064 93 R CB 0.900 31.158 30.300 -0.070 0.000 1.205 93 R HN 0.389 nan 8.270 nan 0.000 0.503 94 K N 0.908 121.259 120.400 -0.082 0.000 3.148 94 K HA -0.210 4.109 4.320 -0.002 0.000 0.267 94 K C -0.516 176.059 176.600 -0.041 0.000 0.996 94 K CA 0.316 56.572 56.287 -0.051 0.000 0.737 94 K CB -1.724 30.782 32.500 0.009 0.000 1.308 94 K HN 0.393 nan 8.250 nan 0.000 0.470 95 L N 0.311 121.459 121.223 -0.126 0.000 2.475 95 L HA 0.224 4.563 4.340 -0.002 0.000 0.253 95 L C 0.800 177.661 176.870 -0.014 0.000 1.198 95 L CA -0.550 54.236 54.840 -0.089 0.000 0.814 95 L CB 0.338 42.237 42.059 -0.268 0.000 1.134 95 L HN 0.010 nan 8.230 nan 0.000 0.478 96 K N 0.101 120.629 120.400 0.212 0.000 2.118 96 K HA 0.342 4.660 4.320 -0.002 0.000 0.267 96 K C -0.957 175.746 176.600 0.171 0.000 0.991 96 K CA -0.238 56.149 56.287 0.166 0.000 0.916 96 K CB 0.707 33.346 32.500 0.231 0.000 1.041 96 K HN 0.127 nan 8.250 nan 0.000 0.455 97 Y N 1.447 121.845 120.300 0.164 0.000 2.357 97 Y HA 0.011 4.559 4.550 -0.003 0.000 0.340 97 Y C 0.874 176.866 175.900 0.154 0.000 1.260 97 Y CA 0.103 58.293 58.100 0.150 0.000 1.425 97 Y CB 0.435 38.959 38.460 0.107 0.000 1.326 97 Y HN 0.721 nan 8.280 nan 0.000 0.580 98 N N 0.652 119.565 118.700 0.355 0.000 2.688 98 N HA -0.201 4.538 4.740 -0.002 0.000 0.258 98 N C -1.609 174.007 175.510 0.177 0.000 1.016 98 N CA 1.112 54.304 53.050 0.237 0.000 0.747 98 N CB -0.766 37.831 38.487 0.184 0.000 0.895 98 N HN 0.680 nan 8.380 nan 0.000 0.543 99 T N 0.674 115.346 114.554 0.196 0.000 2.933 99 T HA 0.288 4.637 4.350 -0.002 0.000 0.305 99 T C -0.319 174.383 174.700 0.002 0.000 1.092 99 T CA -0.821 61.311 62.100 0.055 0.000 1.008 99 T CB 1.958 70.832 68.868 0.011 0.000 1.102 99 T HN 0.275 nan 8.240 nan 0.000 0.469 100 K N 2.067 122.359 120.400 -0.181 0.000 2.234 100 K HA 0.475 4.793 4.320 -0.002 0.000 0.282 100 K C -1.405 174.855 176.600 -0.568 0.000 1.039 100 K CA -0.346 55.776 56.287 -0.275 0.000 0.928 100 K CB 0.533 32.855 32.500 -0.297 0.000 1.039 100 K HN 0.564 nan 8.250 nan 0.000 0.470 101 Y N 2.183 122.092 120.300 -0.652 0.000 2.524 101 Y HA 0.346 4.895 4.550 -0.001 0.000 0.344 101 Y C -0.972 174.334 175.900 -0.991 0.000 1.012 101 Y CA -0.617 57.025 58.100 -0.763 0.000 1.068 101 Y CB 1.536 39.426 38.460 -0.949 0.000 1.249 101 Y HN 0.455 nan 8.280 nan 0.000 0.468 102 Y N 1.696 121.621 120.300 -0.625 0.000 2.429 102 Y HA 0.463 5.011 4.550 -0.003 0.000 0.342 102 Y C -0.996 174.510 175.900 -0.657 0.000 1.004 102 Y CA -1.283 56.332 58.100 -0.808 0.000 1.075 102 Y CB 1.518 39.133 38.460 -1.408 0.000 1.214 102 Y HN 0.468 nan 8.280 nan 0.000 0.455 103 Y N -0.838 119.336 120.300 -0.211 0.000 2.492 103 Y HA 0.786 5.334 4.550 -0.002 0.000 0.346 103 Y C -1.301 174.647 175.900 0.080 0.000 0.997 103 Y CA -1.416 56.678 58.100 -0.010 0.000 1.025 103 Y CB 1.526 40.057 38.460 0.118 0.000 1.263 103 Y HN 0.552 nan 8.280 nan 0.000 0.454 104 E N 2.602 122.941 120.200 0.232 0.000 2.238 104 E HA 0.697 5.045 4.350 -0.002 0.000 0.267 104 E C -1.657 174.995 176.600 0.087 0.000 0.887 104 E CA -1.287 55.186 56.400 0.122 0.000 0.769 104 E CB 3.219 33.021 29.700 0.170 0.000 1.187 104 E HN 0.568 nan 8.360 nan 0.000 0.416 105 V N 1.130 121.010 119.914 -0.057 0.000 2.789 105 V HA 0.648 4.767 4.120 -0.002 0.000 0.311 105 V C 0.116 176.032 176.094 -0.298 0.000 1.073 105 V CA 0.435 62.519 62.300 -0.361 0.000 0.921 105 V CB 1.879 33.307 31.823 -0.658 0.000 1.009 105 V HN 0.925 nan 8.190 nan 0.000 0.426 106 G N 4.527 113.157 108.800 -0.283 0.000 2.255 106 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.239 106 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.239 106 G C 0.344 175.225 174.900 -0.032 0.000 1.083 106 G CA 0.265 45.303 45.100 -0.104 0.000 0.826 106 G HN 0.766 nan 8.290 nan 0.000 0.493 107 L N -1.197 120.018 121.223 -0.013 0.000 2.131 107 L HA -0.057 4.281 4.340 -0.002 0.000 0.210 107 L C 3.085 179.972 176.870 0.028 0.000 1.092 107 L CA 1.829 56.679 54.840 0.016 0.000 0.759 107 L CB -0.472 41.608 42.059 0.034 0.000 0.903 107 L HN 0.377 nan 8.230 nan 0.000 0.435 108 R N 0.096 120.619 120.500 0.039 0.000 2.062 108 R HA -0.094 4.244 4.340 -0.002 0.000 0.231 108 R C 1.603 177.942 176.300 0.065 0.000 1.136 108 R CA 1.940 58.071 56.100 0.051 0.000 0.948 108 R CB -0.009 30.327 30.300 0.059 0.000 0.845 108 R HN 0.462 nan 8.270 nan 0.000 0.430 109 N N -1.673 117.075 118.700 0.080 0.000 2.784 109 N HA 0.046 4.784 4.740 -0.002 0.000 0.227 109 N C -0.537 175.020 175.510 0.077 0.000 1.109 109 N CA 0.287 53.405 53.050 0.114 0.000 1.184 109 N CB 0.461 39.090 38.487 0.237 0.000 1.554 109 N HN -0.145 nan 8.380 nan 0.000 0.589 110 T N 1.417 116.011 114.554 0.066 0.000 2.762 110 T HA 0.345 4.694 4.350 -0.002 0.000 0.303 110 T C -0.554 174.149 174.700 0.005 0.000 0.977 110 T CA -0.205 61.918 62.100 0.039 0.000 0.961 110 T CB 0.812 69.708 68.868 0.047 0.000 0.944 110 T HN 0.036 nan 8.240 nan 0.000 0.481 111 T N 5.104 119.653 114.554 -0.010 0.000 2.889 111 T HA 0.432 4.780 4.350 -0.002 0.000 0.291 111 T C 0.424 175.080 174.700 -0.073 0.000 0.995 111 T CA -0.518 61.559 62.100 -0.037 0.000 1.092 111 T CB 0.589 69.444 68.868 -0.023 0.000 0.954 111 T HN 0.410 nan 8.240 nan 0.000 0.506 112 R N 1.415 121.848 120.500 -0.112 0.000 2.628 112 R HA 0.557 4.895 4.340 -0.002 0.000 0.288 112 R C -0.430 175.629 176.300 -0.402 0.000 0.980 112 R CA -0.923 55.027 56.100 -0.250 0.000 0.891 112 R CB 2.428 32.622 30.300 -0.177 0.000 1.188 112 R HN 0.483 nan 8.270 nan 0.000 0.450 113 R N 2.733 122.847 120.500 -0.643 0.000 2.664 113 R HA 0.576 4.915 4.340 -0.002 0.000 0.286 113 R C -1.285 174.372 176.300 -1.071 0.000 0.967 113 R CA -0.233 55.517 56.100 -0.584 0.000 0.933 113 R CB 0.896 31.049 30.300 -0.246 0.000 1.146 113 R HN 0.440 nan 8.270 nan 0.000 0.468 114 F N -0.042 119.575 119.950 -0.555 0.000 2.715 114 F HA 0.491 5.017 4.527 -0.002 0.000 0.318 114 F C -0.514 174.996 175.800 -0.485 0.000 1.141 114 F CA -0.727 56.918 58.000 -0.593 0.000 0.950 114 F CB 2.315 40.645 39.000 -1.116 0.000 1.374 114 F HN 0.640 nan 8.300 nan 0.000 0.477 115 S N 0.528 116.271 115.700 0.071 0.000 2.556 115 S HA 0.895 5.364 4.470 -0.002 0.000 0.271 115 S C -1.472 173.256 174.600 0.212 0.000 1.135 115 S CA -0.750 57.395 58.200 -0.092 0.000 0.858 115 S CB 2.282 65.285 63.200 -0.327 0.000 1.114 115 S HN 0.828 nan 8.310 nan 0.000 0.468 116 F N -0.863 119.187 119.950 0.168 0.000 2.662 116 F HA 0.854 5.380 4.527 -0.001 0.000 0.312 116 F C -1.697 174.189 175.800 0.144 0.000 1.113 116 F CA -1.665 56.451 58.000 0.193 0.000 0.951 116 F CB 0.850 39.971 39.000 0.202 0.000 1.344 116 F HN 0.574 nan 8.300 nan 0.000 0.462 117 I N 1.903 122.752 120.570 0.465 0.000 2.436 117 I HA 0.356 4.524 4.170 -0.002 0.000 0.289 117 I C -0.198 176.179 176.117 0.435 0.000 1.010 117 I CA -0.923 60.583 61.300 0.343 0.000 1.098 117 I CB 2.393 40.506 38.000 0.188 0.000 1.266 117 I HN 0.848 nan 8.210 nan 0.000 0.434 118 T N 4.234 119.064 114.554 0.461 0.000 2.900 118 T HA 0.266 4.614 4.350 -0.002 0.000 0.307 118 T C -2.241 172.651 174.700 0.321 0.000 1.065 118 T CA -1.053 61.262 62.100 0.359 0.000 1.105 118 T CB 0.634 69.699 68.868 0.328 0.000 0.979 118 T HN 0.355 nan 8.240 nan 0.000 0.544 119 P HA 0.414 nan 4.420 nan 0.000 0.279 119 P C -2.835 174.655 177.300 0.316 0.000 1.276 119 P CA -2.024 61.254 63.100 0.297 0.000 0.801 119 P CB -0.220 31.541 31.700 0.102 0.000 1.127 120 P HA 0.148 nan 4.420 nan 0.000 0.272 120 P C -0.183 177.012 177.300 -0.175 0.000 1.240 120 P CA -0.124 63.017 63.100 0.069 0.000 0.791 120 P CB 0.178 31.918 31.700 0.067 0.000 0.978 121 Q N 0.669 120.137 119.800 -0.553 0.000 2.364 121 Q HA 0.132 4.471 4.340 -0.002 0.000 0.267 121 Q C -0.175 175.602 176.000 -0.373 0.000 0.999 121 Q CA -0.241 54.939 55.803 -1.037 0.000 0.886 121 Q CB 0.159 28.379 28.738 -0.864 0.000 1.243 121 Q HN 0.545 nan 8.270 nan 0.000 0.415 122 T N 0.839 115.252 114.554 -0.236 0.000 2.933 122 T HA 0.456 4.804 4.350 -0.002 0.000 0.306 122 T C 0.322 175.001 174.700 -0.034 0.000 1.045 122 T CA -0.016 62.050 62.100 -0.058 0.000 1.143 122 T CB 0.756 69.632 68.868 0.013 0.000 1.003 122 T HN 0.715 nan 8.240 nan 0.000 0.540 123 G N 1.520 110.333 108.800 0.022 0.000 2.623 123 G HA2 0.475 4.434 3.960 -0.002 0.000 0.290 123 G HA3 0.475 4.434 3.960 -0.002 0.000 0.290 123 G C -0.043 174.896 174.900 0.066 0.000 1.437 123 G CA -0.733 44.385 45.100 0.030 0.000 0.798 123 G HN 0.662 nan 8.290 nan 0.000 0.488 124 L N -0.172 121.071 121.223 0.034 0.000 2.027 124 L HA 0.161 4.500 4.340 -0.002 0.000 0.206 124 L C 1.439 178.306 176.870 -0.006 0.000 1.074 124 L CA 1.974 56.808 54.840 -0.011 0.000 0.745 124 L CB -0.113 41.890 42.059 -0.095 0.000 0.898 124 L HN 0.559 nan 8.230 nan 0.000 0.433 125 D N -0.969 119.436 120.400 0.007 0.000 2.463 125 D HA 0.134 4.772 4.640 -0.002 0.000 0.224 125 D C -0.109 176.247 176.300 0.093 0.000 1.174 125 D CA 0.033 54.059 54.000 0.044 0.000 0.829 125 D CB 0.610 41.409 40.800 -0.002 0.000 0.993 125 D HN 0.032 nan 8.370 nan 0.000 0.497 126 V N 4.407 124.388 119.914 0.111 0.000 2.439 126 V HA 0.129 4.248 4.120 -0.002 0.000 0.271 126 V C -1.790 174.411 176.094 0.178 0.000 1.040 126 V CA -0.954 61.419 62.300 0.120 0.000 1.002 126 V CB 0.808 32.690 31.823 0.098 0.000 1.000 126 V HN 0.026 nan 8.190 nan 0.000 0.477 127 P HA 0.392 nan 4.420 nan 0.000 0.279 127 P C -1.340 176.083 177.300 0.206 0.000 1.252 127 P CA -0.316 62.878 63.100 0.156 0.000 0.811 127 P CB 1.335 33.092 31.700 0.096 0.000 1.035 128 Y N -0.842 119.440 120.300 -0.031 0.000 2.620 128 Y HA 0.393 4.941 4.550 -0.002 0.000 0.331 128 Y C -1.152 174.609 175.900 -0.231 0.000 1.173 128 Y CA -0.362 57.645 58.100 -0.155 0.000 1.076 128 Y CB 1.848 40.189 38.460 -0.198 0.000 1.336 128 Y HN 0.474 nan 8.280 nan 0.000 0.459 129 T N 4.253 118.437 114.554 -0.617 0.000 2.840 129 T HA 0.670 5.019 4.350 -0.002 0.000 0.287 129 T C -1.600 172.856 174.700 -0.406 0.000 0.991 129 T CA -0.227 61.660 62.100 -0.354 0.000 0.964 129 T CB -0.083 68.642 68.868 -0.237 0.000 0.954 129 T HN 0.323 nan 8.240 nan 0.000 0.438 130 F N 2.596 122.599 119.950 0.089 0.000 2.422 130 F HA 0.690 5.216 4.527 -0.002 0.000 0.333 130 F C 1.204 177.004 175.800 0.001 0.000 1.095 130 F CA -0.504 57.536 58.000 0.067 0.000 1.038 130 F CB 1.719 40.748 39.000 0.049 0.000 1.156 130 F HN 0.785 nan 8.300 nan 0.000 0.483 131 G N 1.876 110.729 108.800 0.087 0.000 2.412 131 G HA2 0.641 4.600 3.960 -0.002 0.000 0.318 131 G HA3 0.641 4.600 3.960 -0.002 0.000 0.318 131 G C -1.696 173.052 174.900 -0.253 0.000 1.146 131 G CA -0.588 44.457 45.100 -0.091 0.000 0.882 131 G HN 0.493 nan 8.290 nan 0.000 0.501 132 L N 1.351 122.436 121.223 -0.230 0.000 2.342 132 L HA 0.539 4.877 4.340 -0.002 0.000 0.276 132 L C -0.364 176.384 176.870 -0.204 0.000 0.997 132 L CA -0.181 54.496 54.840 -0.271 0.000 0.838 132 L CB 1.566 43.473 42.059 -0.253 0.000 1.224 132 L HN 0.337 nan 8.230 nan 0.000 0.416 133 I N 2.153 122.539 120.570 -0.306 0.000 2.582 133 I HA 0.804 4.972 4.170 -0.002 0.000 0.292 133 I C 0.021 175.903 176.117 -0.392 0.000 1.066 133 I CA -0.658 60.495 61.300 -0.245 0.000 1.053 133 I CB 2.350 40.166 38.000 -0.306 0.000 1.241 133 I HN 0.618 nan 8.210 nan 0.000 0.421 134 G N 1.998 110.648 108.800 -0.251 0.000 2.733 134 G HA2 0.395 4.354 3.960 -0.002 0.000 0.297 134 G HA3 0.395 4.354 3.960 -0.002 0.000 0.297 134 G C -0.687 174.193 174.900 -0.032 0.000 1.422 134 G CA -0.281 44.607 45.100 -0.355 0.000 0.942 134 G HN 0.753 nan 8.290 nan 0.000 0.510 135 D N -0.180 120.280 120.400 0.100 0.000 2.772 135 D HA -0.168 4.471 4.640 -0.002 0.000 0.233 135 D C 1.608 178.173 176.300 0.442 0.000 1.143 135 D CA 0.643 54.891 54.000 0.414 0.000 0.700 135 D CB -0.128 40.921 40.800 0.415 0.000 1.076 135 D HN 0.325 nan 8.370 nan 0.000 0.430 136 L N 0.385 121.973 121.223 0.608 0.000 1.955 136 L HA -0.040 4.299 4.340 -0.002 0.000 0.213 136 L C 1.765 178.968 176.870 0.555 0.000 1.072 136 L CA 3.233 58.457 54.840 0.640 0.000 0.755 136 L CB -0.868 41.780 42.059 0.982 0.000 0.888 136 L HN 0.551 nan 8.230 nan 0.000 0.432 137 G N -1.101 108.132 108.800 0.721 0.000 2.645 137 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.239 137 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.239 137 G C -0.117 175.170 174.900 0.645 0.000 1.331 137 G CA 0.293 45.707 45.100 0.522 0.000 0.890 137 G HN 0.884 nan 8.290 nan 0.000 0.572 138 Q N -1.125 118.887 119.800 0.353 0.000 2.227 138 Q HA 0.533 4.871 4.340 -0.002 0.000 0.332 138 Q C 0.424 176.382 176.000 -0.070 0.000 0.878 138 Q CA 0.257 56.200 55.803 0.233 0.000 1.120 138 Q CB 0.427 29.407 28.738 0.404 0.000 1.315 138 Q HN 1.231 nan 8.270 nan 0.000 0.414 139 S N -0.869 114.760 115.700 -0.118 0.000 2.681 139 S HA 0.410 4.879 4.470 -0.002 0.000 0.270 139 S C 0.583 174.988 174.600 -0.326 0.000 1.209 139 S CA -0.641 57.421 58.200 -0.230 0.000 0.988 139 S CB 0.205 63.323 63.200 -0.136 0.000 1.006 139 S HN 0.266 nan 8.310 nan 0.000 0.558 140 F N 0.882 120.744 119.950 -0.147 0.000 2.161 140 F HA -0.086 4.440 4.527 -0.002 0.000 0.300 140 F C 2.374 178.071 175.800 -0.171 0.000 1.089 140 F CA 1.485 59.388 58.000 -0.162 0.000 1.282 140 F CB -0.676 38.251 39.000 -0.122 0.000 1.010 140 F HN 0.526 nan 8.300 nan 0.000 0.485 141 D N 0.073 120.442 120.400 -0.051 0.000 2.133 141 D HA -0.162 4.477 4.640 -0.002 0.000 0.195 141 D C 2.328 178.519 176.300 -0.183 0.000 0.997 141 D CA 1.885 55.733 54.000 -0.255 0.000 0.840 141 D CB -0.412 39.967 40.800 -0.703 0.000 0.947 141 D HN 0.232 nan 8.370 nan 0.000 0.452 142 S N 0.901 116.531 115.700 -0.117 0.000 2.370 142 S HA -0.200 4.269 4.470 -0.002 0.000 0.226 142 S C 1.711 176.442 174.600 0.219 0.000 1.033 142 S CA 1.113 59.368 58.200 0.091 0.000 1.011 142 S CB -0.362 62.973 63.200 0.225 0.000 0.852 142 S HN 0.244 nan 8.310 nan 0.000 0.457 143 N N 1.330 120.083 118.700 0.088 0.000 2.120 143 N HA -0.104 4.634 4.740 -0.002 0.000 0.188 143 N C 1.595 177.192 175.510 0.145 0.000 1.024 143 N CA 1.984 55.120 53.050 0.144 0.000 0.852 143 N CB -0.721 37.730 38.487 -0.060 0.000 1.003 143 N HN 0.351 nan 8.380 nan 0.000 0.424 144 T N -0.668 113.917 114.554 0.052 0.000 2.674 144 T HA -0.119 4.230 4.350 -0.002 0.000 0.265 144 T C 1.733 176.409 174.700 -0.041 0.000 1.039 144 T CA 2.060 64.156 62.100 -0.007 0.000 1.150 144 T CB -0.924 67.889 68.868 -0.091 0.000 0.864 144 T HN 0.343 nan 8.240 nan 0.000 0.427 145 T N 2.591 117.124 114.554 -0.035 0.000 2.665 145 T HA -0.107 4.241 4.350 -0.002 0.000 0.268 145 T C 1.886 176.630 174.700 0.072 0.000 1.035 145 T CA 1.065 63.173 62.100 0.013 0.000 1.151 145 T CB -0.614 68.304 68.868 0.084 0.000 0.862 145 T HN 0.082 nan 8.240 nan 0.000 0.438 146 L N 1.411 122.723 121.223 0.147 0.000 2.079 146 L HA -0.096 4.242 4.340 -0.002 0.000 0.210 146 L C 2.456 179.424 176.870 0.165 0.000 1.081 146 L CA 1.613 56.560 54.840 0.178 0.000 0.752 146 L CB -0.844 41.341 42.059 0.209 0.000 0.896 146 L HN 0.191 nan 8.230 nan 0.000 0.433 147 S N -1.701 114.094 115.700 0.158 0.000 2.345 147 S HA -0.199 4.269 4.470 -0.002 0.000 0.220 147 S C 1.877 176.573 174.600 0.159 0.000 1.031 147 S CA 1.198 59.487 58.200 0.148 0.000 0.996 147 S CB -0.820 62.477 63.200 0.162 0.000 0.882 147 S HN 0.607 nan 8.310 nan 0.000 0.445 148 H N -0.754 118.328 119.070 0.020 0.000 2.390 148 H HA -0.179 4.376 4.556 -0.002 0.000 0.298 148 H C 2.166 177.450 175.328 -0.074 0.000 1.106 148 H CA 1.840 57.902 56.048 0.024 0.000 1.297 148 H CB -0.197 29.644 29.762 0.132 0.000 1.375 148 H HN 0.451 nan 8.280 nan 0.000 0.509 149 Y N 1.944 122.072 120.300 -0.287 0.000 2.200 149 Y HA -0.172 4.377 4.550 -0.002 0.000 0.290 149 Y C 2.137 177.937 175.900 -0.167 0.000 1.137 149 Y CA 1.412 59.207 58.100 -0.508 0.000 1.163 149 Y CB -0.206 37.917 38.460 -0.561 0.000 0.988 149 Y HN 0.154 nan 8.280 nan 0.000 0.518 150 E N -0.064 120.000 120.200 -0.226 0.000 2.153 150 E HA -0.176 4.172 4.350 -0.002 0.000 0.194 150 E C 1.884 178.349 176.600 -0.225 0.000 0.988 150 E CA 1.457 57.712 56.400 -0.241 0.000 0.811 150 E CB -0.209 29.460 29.700 -0.052 0.000 0.746 150 E HN 0.504 nan 8.360 nan 0.000 0.466 151 L N 0.309 121.440 121.223 -0.153 0.000 2.529 151 L HA 0.100 4.439 4.340 -0.002 0.000 0.223 151 L C 0.906 177.692 176.870 -0.141 0.000 1.113 151 L CA -0.379 54.384 54.840 -0.129 0.000 0.861 151 L CB 0.249 42.252 42.059 -0.094 0.000 1.012 151 L HN -0.155 nan 8.230 nan 0.000 0.461 152 S N 1.872 117.481 115.700 -0.152 0.000 2.673 152 S HA -0.002 4.466 4.470 -0.002 0.000 0.308 152 S C -1.010 173.511 174.600 -0.132 0.000 1.246 152 S CA -0.875 57.262 58.200 -0.105 0.000 1.077 152 S CB 0.685 63.855 63.200 -0.050 0.000 0.814 152 S HN 0.123 nan 8.310 nan 0.000 0.503 153 P HA -0.136 nan 4.420 nan 0.000 0.218 153 P C -0.226 177.019 177.300 -0.092 0.000 1.148 153 P CA 1.109 64.154 63.100 -0.091 0.000 0.822 153 P CB -0.068 31.588 31.700 -0.073 0.000 0.784 154 K N 1.501 121.845 120.400 -0.093 0.000 2.250 154 K HA 0.292 4.611 4.320 -0.002 0.000 0.280 154 K C -0.312 176.210 176.600 -0.130 0.000 1.098 154 K CA -0.891 55.339 56.287 -0.096 0.000 0.916 154 K CB 0.223 32.672 32.500 -0.085 0.000 1.209 154 K HN -0.104 nan 8.250 nan 0.000 0.461 155 K N 1.383 121.692 120.400 -0.152 0.000 2.339 155 K HA 0.225 4.544 4.320 -0.002 0.000 0.286 155 K C 0.409 176.884 176.600 -0.210 0.000 1.050 155 K CA -0.484 55.678 56.287 -0.208 0.000 0.956 155 K CB 0.462 32.849 32.500 -0.188 0.000 0.990 155 K HN 0.618 nan 8.250 nan 0.000 0.475 156 G N 1.803 110.456 108.800 -0.245 0.000 2.491 156 G HA2 0.077 4.036 3.960 -0.002 0.000 0.242 156 G HA3 0.077 4.036 3.960 -0.002 0.000 0.242 156 G C -0.347 174.503 174.900 -0.083 0.000 1.266 156 G CA -0.623 44.452 45.100 -0.041 0.000 0.844 156 G HN 0.758 nan 8.290 nan 0.000 0.571 157 Q N -0.714 118.982 119.800 -0.173 0.000 2.189 157 Q HA 0.204 4.543 4.340 -0.002 0.000 0.223 157 Q C -0.341 175.673 176.000 0.023 0.000 0.828 157 Q CA 0.289 55.965 55.803 -0.212 0.000 0.967 157 Q CB 1.270 29.579 28.738 -0.716 0.000 1.139 157 Q HN 0.501 nan 8.270 nan 0.000 0.497 158 T N -0.011 114.601 114.554 0.097 0.000 3.289 158 T HA 0.206 4.555 4.350 -0.002 0.000 0.370 158 T C -1.258 173.500 174.700 0.097 0.000 1.546 158 T CA -0.521 61.701 62.100 0.203 0.000 1.144 158 T CB 1.981 71.076 68.868 0.377 0.000 1.379 158 T HN -0.174 nan 8.240 nan 0.000 0.478 159 V N 3.970 123.795 119.914 -0.149 0.000 2.472 159 V HA 0.526 4.645 4.120 -0.002 0.000 0.290 159 V C -0.179 175.748 176.094 -0.278 0.000 1.037 159 V CA -0.781 61.224 62.300 -0.492 0.000 0.908 159 V CB 1.443 32.411 31.823 -1.424 0.000 0.985 159 V HN 0.683 nan 8.190 nan 0.000 0.454 160 L N 5.265 126.346 121.223 -0.236 0.000 2.264 160 L HA 0.450 4.789 4.340 -0.002 0.000 0.287 160 L C -0.598 176.175 176.870 -0.161 0.000 1.039 160 L CA -0.150 54.589 54.840 -0.168 0.000 0.829 160 L CB 0.698 42.609 42.059 -0.247 0.000 1.211 160 L HN 0.522 nan 8.230 nan 0.000 0.427 161 F N 3.386 123.235 119.950 -0.168 0.000 2.411 161 F HA 0.234 4.760 4.527 -0.002 0.000 0.350 161 F C 0.733 176.615 175.800 0.137 0.000 1.114 161 F CA -0.090 57.906 58.000 -0.008 0.000 1.135 161 F CB 1.434 40.499 39.000 0.109 0.000 1.120 161 F HN 0.105 nan 8.300 nan 0.000 0.495 162 V N 5.727 125.479 119.914 -0.270 0.000 3.421 162 V HA 0.371 4.489 4.120 -0.002 0.000 0.316 162 V C 0.603 176.844 176.094 0.245 0.000 1.347 162 V CA 0.908 63.219 62.300 0.018 0.000 1.183 162 V CB -0.701 31.108 31.823 -0.022 0.000 1.092 162 V HN 1.129 nan 8.190 nan 0.000 0.433 163 G N 0.159 109.160 108.800 0.335 0.000 2.587 163 G HA2 0.082 4.040 3.960 -0.002 0.000 0.686 163 G HA3 0.082 4.040 3.960 -0.002 0.000 0.686 163 G C -0.796 174.392 174.900 0.480 0.000 1.236 163 G CA -0.565 44.813 45.100 0.464 0.000 0.820 163 G HN 0.266 nan 8.290 nan 0.000 0.645 164 D N -0.904 119.603 120.400 0.177 0.000 3.729 164 D HA -0.115 4.524 4.640 -0.002 0.000 0.242 164 D C 1.288 177.697 176.300 0.182 0.000 1.091 164 D CA 1.203 55.227 54.000 0.040 0.000 1.096 164 D CB -0.910 39.998 40.800 0.180 0.000 0.901 164 D HN 0.629 nan 8.370 nan 0.000 0.416 165 L N 1.197 122.312 121.223 -0.181 0.000 2.013 165 L HA -0.003 4.336 4.340 -0.002 0.000 0.204 165 L C 2.519 178.709 176.870 -1.133 0.000 1.081 165 L CA 2.219 56.670 54.840 -0.648 0.000 0.751 165 L CB -0.676 40.667 42.059 -1.194 0.000 0.901 165 L HN 0.520 nan 8.230 nan 0.000 0.440 166 S N -4.210 110.663 115.700 -1.378 0.000 2.559 166 S HA 0.084 4.553 4.470 -0.002 0.000 0.226 166 S C 0.420 174.782 174.600 -0.396 0.000 1.030 166 S CA -0.213 57.291 58.200 -1.160 0.000 0.956 166 S CB -0.111 62.131 63.200 -1.597 0.000 0.900 166 S HN 0.314 nan 8.310 nan 0.000 0.510 167 Y N 0.239 120.202 120.300 -0.562 0.000 4.490 167 Y HA -0.328 4.220 4.550 -0.002 0.000 0.233 167 Y C 1.678 177.438 175.900 -0.233 0.000 1.101 167 Y CA 0.036 57.926 58.100 -0.351 0.000 2.010 167 Y CB -2.066 36.244 38.460 -0.250 0.000 1.622 167 Y HN 0.492 nan 8.280 nan 0.000 0.675 168 A N 0.539 123.158 122.820 -0.334 0.000 2.019 168 A HA -0.206 4.113 4.320 -0.002 0.000 0.219 168 A C 2.018 179.585 177.584 -0.028 0.000 1.164 168 A CA 1.634 53.568 52.037 -0.172 0.000 0.644 168 A CB -0.394 18.288 19.000 -0.530 0.000 0.805 168 A HN 0.621 nan 8.150 nan 0.000 0.449 169 D N -0.082 120.209 120.400 -0.183 0.000 2.378 169 D HA -0.165 4.473 4.640 -0.002 0.000 0.222 169 D C 1.572 177.674 176.300 -0.330 0.000 0.980 169 D CA 0.693 54.422 54.000 -0.453 0.000 0.907 169 D CB -0.476 40.007 40.800 -0.529 0.000 0.899 169 D HN 0.563 nan 8.370 nan 0.000 0.527 170 R N -0.902 119.503 120.500 -0.158 0.000 2.200 170 R HA 0.054 4.393 4.340 -0.002 0.000 0.208 170 R C 0.364 176.471 176.300 -0.322 0.000 1.033 170 R CA 0.100 56.044 56.100 -0.259 0.000 1.000 170 R CB -0.150 29.918 30.300 -0.387 0.000 0.906 170 R HN 0.210 nan 8.270 nan 0.000 0.462 171 Y N 2.212 122.439 120.300 -0.122 0.000 2.299 171 Y HA 0.116 4.665 4.550 -0.002 0.000 0.335 171 Y C -1.693 174.195 175.900 -0.019 0.000 1.287 171 Y CA -2.513 55.549 58.100 -0.064 0.000 1.424 171 Y CB 0.002 38.429 38.460 -0.056 0.000 1.326 171 Y HN -0.048 nan 8.280 nan 0.000 0.567 172 P HA -0.017 nan 4.420 nan 0.000 0.271 172 P C -0.902 176.517 177.300 0.198 0.000 1.216 172 P CA 0.111 63.294 63.100 0.139 0.000 0.771 172 P CB 0.412 32.179 31.700 0.112 0.000 0.864 173 N N 1.335 120.151 118.700 0.193 0.000 2.693 173 N HA -0.229 4.510 4.740 -0.002 0.000 0.249 173 N C -0.104 175.662 175.510 0.427 0.000 1.119 173 N CA 0.551 53.724 53.050 0.205 0.000 0.717 173 N CB -1.925 36.674 38.487 0.186 0.000 1.071 173 N HN 0.707 nan 8.380 nan 0.000 0.555 174 H N -2.411 116.741 119.070 0.138 0.000 2.822 174 H HA -0.201 4.353 4.556 -0.002 0.000 0.295 174 H C -0.001 175.329 175.328 0.003 0.000 1.151 174 H CA 0.548 56.628 56.048 0.052 0.000 1.151 174 H CB -1.061 28.639 29.762 -0.103 0.000 1.343 174 H HN 0.456 nan 8.280 nan 0.000 0.382 175 D N 1.371 121.879 120.400 0.180 0.000 7.900 175 D HA -0.163 4.476 4.640 -0.002 0.000 0.177 175 D C 0.901 177.127 176.300 -0.124 0.000 1.430 175 D CA 0.706 54.734 54.000 0.047 0.000 0.886 175 D CB -0.616 40.182 40.800 -0.003 0.000 1.676 175 D HN 0.577 nan 8.370 nan 0.000 0.967 176 N N 1.796 120.328 118.700 -0.279 0.000 2.651 176 N HA -0.132 4.607 4.740 -0.002 0.000 0.193 176 N C 1.610 176.881 175.510 -0.399 0.000 1.149 176 N CA -0.003 52.745 53.050 -0.503 0.000 0.933 176 N CB 0.401 38.104 38.487 -1.307 0.000 0.974 176 N HN 0.263 nan 8.380 nan 0.000 0.448 177 V N 1.039 120.813 119.914 -0.234 0.000 2.427 177 V HA -0.150 3.968 4.120 -0.002 0.000 0.248 177 V C 2.208 178.210 176.094 -0.153 0.000 1.051 177 V CA 1.295 63.544 62.300 -0.085 0.000 1.048 177 V CB -0.291 31.489 31.823 -0.072 0.000 0.666 177 V HN 0.278 nan 8.190 nan 0.000 0.456 178 R N -1.399 118.929 120.500 -0.286 0.000 2.241 178 R HA -0.160 4.178 4.340 -0.002 0.000 0.224 178 R C 1.893 178.070 176.300 -0.205 0.000 1.101 178 R CA 1.033 56.911 56.100 -0.371 0.000 0.995 178 R CB -0.663 29.271 30.300 -0.611 0.000 0.870 178 R HN 0.635 nan 8.270 nan 0.000 0.463 179 W N 0.659 121.883 121.300 -0.126 0.000 2.494 179 W HA -0.046 4.612 4.660 -0.002 0.000 0.286 179 W C 1.753 178.320 176.519 0.080 0.000 1.218 179 W CA 0.359 57.700 57.345 -0.006 0.000 1.313 179 W CB 0.088 29.519 29.460 -0.050 0.000 1.105 179 W HN 0.038 nan 8.180 nan 0.000 0.561 180 D N -0.477 120.069 120.400 0.244 0.000 2.117 180 D HA -0.176 4.462 4.640 -0.002 0.000 0.198 180 D C 2.200 178.566 176.300 0.111 0.000 0.982 180 D CA 2.414 56.520 54.000 0.176 0.000 0.828 180 D CB -0.961 39.911 40.800 0.121 0.000 0.967 180 D HN 0.204 nan 8.370 nan 0.000 0.464 181 T N -1.937 112.583 114.554 -0.056 0.000 2.746 181 T HA -0.208 4.141 4.350 -0.002 0.000 0.267 181 T C 1.964 176.704 174.700 0.068 0.000 1.039 181 T CA 0.930 62.864 62.100 -0.277 0.000 1.142 181 T CB -0.932 67.330 68.868 -1.011 0.000 0.866 181 T HN 0.232 nan 8.240 nan 0.000 0.444 182 W N 2.393 123.696 121.300 0.004 0.000 2.342 182 W HA 0.100 4.759 4.660 -0.002 0.000 0.297 182 W C 2.530 179.186 176.519 0.229 0.000 1.213 182 W CA 1.352 58.832 57.345 0.224 0.000 1.251 182 W CB -0.642 28.868 29.460 0.082 0.000 1.136 182 W HN 0.361 nan 8.180 nan 0.000 0.526 183 G N -0.311 108.740 108.800 0.418 0.000 2.443 183 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.219 183 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.219 183 G C 1.593 176.548 174.900 0.091 0.000 1.131 183 G CA 0.606 45.840 45.100 0.224 0.000 0.775 183 G HN 0.235 nan 8.290 nan 0.000 0.547 184 R N -1.029 119.575 120.500 0.174 0.000 2.075 184 R HA 0.081 4.420 4.340 -0.002 0.000 0.226 184 R C 2.215 178.648 176.300 0.222 0.000 1.114 184 R CA 0.723 56.940 56.100 0.194 0.000 0.972 184 R CB -0.420 30.022 30.300 0.237 0.000 0.869 184 R HN 0.373 nan 8.270 nan 0.000 0.437 185 F N 2.030 122.045 119.950 0.109 0.000 2.069 185 F HA -0.227 4.299 4.527 -0.002 0.000 0.298 185 F C 2.152 177.873 175.800 -0.132 0.000 1.113 185 F CA 2.202 60.223 58.000 0.035 0.000 1.214 185 F CB -1.029 38.039 39.000 0.113 0.000 0.978 185 F HN -0.020 nan 8.300 nan 0.000 0.474 186 T N -2.314 111.811 114.554 -0.715 0.000 3.055 186 T HA -0.084 4.264 4.350 -0.002 0.000 0.265 186 T C 1.801 176.222 174.700 -0.465 0.000 1.111 186 T CA 0.879 62.425 62.100 -0.923 0.000 1.118 186 T CB -0.695 67.343 68.868 -1.382 0.000 0.909 186 T HN 0.574 nan 8.240 nan 0.000 0.501 187 E N 2.127 122.192 120.200 -0.225 0.000 2.147 187 E HA -0.312 4.036 4.350 -0.002 0.000 0.199 187 E C 2.441 179.055 176.600 0.023 0.000 1.005 187 E CA 1.494 57.843 56.400 -0.085 0.000 0.810 187 E CB -0.180 29.535 29.700 0.026 0.000 0.736 187 E HN 0.759 nan 8.360 nan 0.000 0.460 188 R N -0.075 120.480 120.500 0.093 0.000 2.159 188 R HA -0.091 4.248 4.340 -0.002 0.000 0.237 188 R C 2.259 178.761 176.300 0.336 0.000 1.131 188 R CA 1.666 57.920 56.100 0.257 0.000 0.982 188 R CB -0.326 30.083 30.300 0.181 0.000 0.868 188 R HN -0.010 nan 8.270 nan 0.000 0.453 189 S N 0.430 116.253 115.700 0.205 0.000 2.433 189 S HA 0.014 4.482 4.470 -0.002 0.000 0.216 189 S C 1.942 176.732 174.600 0.317 0.000 1.031 189 S CA 0.494 58.910 58.200 0.360 0.000 0.931 189 S CB -0.001 63.520 63.200 0.536 0.000 0.875 189 S HN 0.224 nan 8.310 nan 0.000 0.553 190 V N 2.362 122.215 119.914 -0.102 0.000 2.828 190 V HA 0.005 4.123 4.120 -0.002 0.000 0.260 190 V C 2.509 178.577 176.094 -0.043 0.000 1.101 190 V CA 1.521 63.695 62.300 -0.211 0.000 1.123 190 V CB -1.692 29.861 31.823 -0.450 0.000 0.704 190 V HN 0.534 nan 8.190 nan 0.000 0.493 191 A N -1.137 121.597 122.820 -0.143 0.000 2.119 191 A HA -0.001 4.318 4.320 -0.002 0.000 0.217 191 A C 1.901 179.252 177.584 -0.388 0.000 1.153 191 A CA 1.257 53.020 52.037 -0.456 0.000 0.692 191 A CB -0.447 17.992 19.000 -0.935 0.000 0.799 191 A HN 0.642 nan 8.150 nan 0.000 0.458 192 Y N -0.598 119.817 120.300 0.191 0.000 2.581 192 Y HA 0.199 4.748 4.550 -0.002 0.000 0.271 192 Y C 0.933 177.004 175.900 0.284 0.000 1.100 192 Y CA 0.200 58.461 58.100 0.269 0.000 1.281 192 Y CB 0.387 38.978 38.460 0.218 0.000 1.237 192 Y HN 0.487 nan 8.280 nan 0.000 0.514 193 Q N 1.285 121.339 119.800 0.424 0.000 2.347 193 Q HA 0.463 4.802 4.340 -0.002 0.000 0.271 193 Q C -3.163 173.068 176.000 0.386 0.000 1.064 193 Q CA -2.574 53.453 55.803 0.372 0.000 0.800 193 Q CB 2.828 31.783 28.738 0.362 0.000 1.304 193 Q HN -0.157 nan 8.270 nan 0.000 0.438 194 P HA -0.014 nan 4.420 nan 0.000 0.267 194 P C -1.244 176.287 177.300 0.385 0.000 1.200 194 P CA 0.171 63.425 63.100 0.257 0.000 0.772 194 P CB 0.363 32.148 31.700 0.141 0.000 0.855 195 W N 2.276 123.494 121.300 -0.136 0.000 2.587 195 W HA 0.338 4.997 4.660 -0.003 0.000 0.324 195 W C -0.338 175.792 176.519 -0.649 0.000 1.040 195 W CA -0.621 56.468 57.345 -0.427 0.000 1.222 195 W CB 0.970 29.983 29.460 -0.745 0.000 1.381 195 W HN 0.123 nan 8.180 nan 0.000 0.483 196 I N 3.134 123.576 120.570 -0.213 0.000 2.312 196 I HA 0.166 4.334 4.170 -0.002 0.000 0.291 196 I C -0.242 175.853 176.117 -0.037 0.000 1.031 196 I CA -1.509 59.753 61.300 -0.064 0.000 1.293 196 I CB -0.466 37.572 38.000 0.064 0.000 1.403 196 I HN 0.372 nan 8.210 nan 0.000 0.484 197 W N 5.576 127.175 121.300 0.499 0.000 2.313 197 W HA 0.496 5.155 4.660 -0.002 0.000 0.328 197 W C 0.304 177.139 176.519 0.527 0.000 1.197 197 W CA -0.274 57.389 57.345 0.530 0.000 1.235 197 W CB 0.926 30.712 29.460 0.543 0.000 1.158 197 W HN 0.337 nan 8.180 nan 0.000 0.578 198 T N 1.640 116.640 114.554 0.742 0.000 2.952 198 T HA 0.584 4.932 4.350 -0.002 0.000 0.305 198 T C -0.700 174.199 174.700 0.332 0.000 1.064 198 T CA -0.718 61.673 62.100 0.485 0.000 1.008 198 T CB 1.434 70.520 68.868 0.364 0.000 1.078 198 T HN 0.495 nan 8.240 nan 0.000 0.459 199 A N 1.958 124.878 122.820 0.167 0.000 2.328 199 A HA 0.802 5.121 4.320 -0.002 0.000 0.284 199 A C 0.628 178.197 177.584 -0.024 0.000 1.160 199 A CA -0.305 51.656 52.037 -0.127 0.000 0.818 199 A CB 0.284 19.105 19.000 -0.299 0.000 1.087 199 A HN 0.987 nan 8.150 nan 0.000 0.504 200 G N 0.675 109.364 108.800 -0.186 0.000 2.667 200 G HA2 0.421 4.379 3.960 -0.002 0.000 0.310 200 G HA3 0.421 4.379 3.960 -0.002 0.000 0.310 200 G C 0.612 175.309 174.900 -0.339 0.000 1.259 200 G CA -0.118 44.695 45.100 -0.479 0.000 1.019 200 G HN 0.717 nan 8.290 nan 0.000 0.496 201 N N -0.657 117.680 118.700 -0.606 0.000 2.223 201 N HA -0.168 4.571 4.740 -0.002 0.000 0.185 201 N C 1.175 176.358 175.510 -0.545 0.000 1.016 201 N CA 1.251 53.811 53.050 -0.817 0.000 0.863 201 N CB -0.484 37.411 38.487 -0.987 0.000 0.983 201 N HN 0.595 nan 8.380 nan 0.000 0.429 202 H N -0.073 118.776 119.070 -0.369 0.000 2.559 202 H HA 0.081 4.636 4.556 -0.002 0.000 0.273 202 H C 0.692 175.861 175.328 -0.266 0.000 1.000 202 H CA 0.713 56.545 56.048 -0.360 0.000 1.195 202 H CB 0.478 29.877 29.762 -0.605 0.000 1.368 202 H HN 0.363 nan 8.280 nan 0.000 0.592 203 E N -0.052 120.052 120.200 -0.160 0.000 2.364 203 E HA 0.063 4.412 4.350 -0.002 0.000 0.196 203 E C 2.147 178.648 176.600 -0.166 0.000 0.990 203 E CA -0.107 56.278 56.400 -0.025 0.000 0.886 203 E CB 0.258 29.885 29.700 -0.121 0.000 0.866 203 E HN 0.379 nan 8.360 nan 0.000 0.493 204 I N 1.149 121.404 120.570 -0.525 0.000 2.099 204 I HA -0.266 3.902 4.170 -0.002 0.000 0.239 204 I C 0.287 176.196 176.117 -0.348 0.000 1.066 204 I CA 1.104 61.854 61.300 -0.917 0.000 1.324 204 I CB -0.306 37.258 38.000 -0.728 0.000 1.037 204 I HN 0.112 nan 8.210 nan 0.000 0.401 205 E N 0.346 120.489 120.200 -0.096 0.000 2.230 205 E HA -0.273 4.075 4.350 -0.002 0.000 0.206 205 E C -0.402 176.327 176.600 0.216 0.000 1.309 205 E CA 0.008 56.523 56.400 0.191 0.000 0.697 205 E CB -1.632 28.213 29.700 0.240 0.000 1.146 205 E HN 0.327 nan 8.360 nan 0.000 0.363 206 F N 1.101 121.041 119.950 -0.018 0.000 2.405 206 F HA 0.418 4.944 4.527 -0.002 0.000 0.358 206 F C 0.284 176.089 175.800 0.008 0.000 1.151 206 F CA -0.460 57.518 58.000 -0.037 0.000 1.161 206 F CB 0.577 39.522 39.000 -0.092 0.000 1.245 206 F HN 0.100 nan 8.300 nan 0.000 0.545 207 A N 8.512 131.143 122.820 -0.315 0.000 2.938 207 A HA 0.462 4.781 4.320 -0.002 0.000 0.344 207 A C -2.123 175.178 177.584 -0.471 0.000 1.142 207 A CA -1.328 50.503 52.037 -0.343 0.000 0.841 207 A CB -0.026 18.784 19.000 -0.316 0.000 1.083 207 A HN 0.544 nan 8.150 nan 0.000 0.479 208 P HA -0.217 nan 4.420 nan 0.000 0.216 208 P C 1.024 178.150 177.300 -0.291 0.000 1.153 208 P CA 1.726 64.537 63.100 -0.481 0.000 0.858 208 P CB 0.281 31.699 31.700 -0.470 0.000 0.789 209 E N 0.099 120.148 120.200 -0.250 0.000 2.147 209 E HA -0.187 4.162 4.350 -0.002 0.000 0.199 209 E C 1.661 178.117 176.600 -0.240 0.000 1.005 209 E CA 1.283 57.566 56.400 -0.196 0.000 0.810 209 E CB -1.284 28.316 29.700 -0.167 0.000 0.736 209 E HN 0.457 nan 8.360 nan 0.000 0.460 210 I N -3.084 117.274 120.570 -0.353 0.000 3.914 210 I HA 0.300 4.468 4.170 -0.002 0.000 0.333 210 I C -0.213 175.740 176.117 -0.273 0.000 1.449 210 I CA -0.390 60.610 61.300 -0.501 0.000 1.135 210 I CB -0.062 37.333 38.000 -1.009 0.000 1.073 210 I HN -0.100 nan 8.210 nan 0.000 0.401 211 N N 1.984 120.550 118.700 -0.224 0.000 2.741 211 N HA -0.145 4.594 4.740 -0.002 0.000 0.250 211 N C -0.544 174.843 175.510 -0.205 0.000 1.115 211 N CA 0.952 53.902 53.050 -0.166 0.000 0.724 211 N CB -0.621 37.826 38.487 -0.067 0.000 1.090 211 N HN 0.582 nan 8.380 nan 0.000 0.558 212 E N 0.375 120.387 120.200 -0.313 0.000 2.073 212 E HA 0.289 4.638 4.350 -0.002 0.000 0.269 212 E C 0.997 177.466 176.600 -0.218 0.000 0.917 212 E CA -0.059 56.151 56.400 -0.316 0.000 0.757 212 E CB 0.933 30.258 29.700 -0.626 0.000 1.111 212 E HN 0.350 nan 8.360 nan 0.000 0.410 213 T N -0.540 113.956 114.554 -0.097 0.000 3.275 213 T HA 0.171 4.519 4.350 -0.002 0.000 0.298 213 T C 0.238 175.057 174.700 0.199 0.000 0.988 213 T CA -0.483 61.611 62.100 -0.009 0.000 0.936 213 T CB 0.235 69.085 68.868 -0.030 0.000 1.159 213 T HN 0.214 nan 8.240 nan 0.000 0.519 214 E N 2.654 122.944 120.200 0.151 0.000 2.055 214 E HA 0.368 4.717 4.350 -0.002 0.000 0.274 214 E C -2.706 173.998 176.600 0.174 0.000 0.949 214 E CA -2.479 54.021 56.400 0.166 0.000 0.775 214 E CB 1.130 30.918 29.700 0.146 0.000 1.097 214 E HN 0.178 nan 8.360 nan 0.000 0.404 215 P HA -0.058 nan 4.420 nan 0.000 0.265 215 P C -0.647 176.702 177.300 0.082 0.000 1.187 215 P CA 0.258 63.332 63.100 -0.044 0.000 0.766 215 P CB 0.085 31.711 31.700 -0.123 0.000 0.820 216 F N -0.801 119.188 119.950 0.066 0.000 3.069 216 F HA -0.289 4.237 4.527 -0.002 0.000 0.285 216 F C 1.730 177.623 175.800 0.154 0.000 0.827 216 F CA 1.229 59.293 58.000 0.107 0.000 1.108 216 F CB -2.038 36.982 39.000 0.034 0.000 1.252 216 F HN 0.370 nan 8.300 nan 0.000 0.483 217 K N 0.812 121.346 120.400 0.223 0.000 1.969 217 K HA -0.156 4.162 4.320 -0.002 0.000 0.216 217 K C -0.688 175.891 176.600 -0.036 0.000 1.048 217 K CA 2.230 58.617 56.287 0.166 0.000 0.948 217 K CB -0.871 31.762 32.500 0.221 0.000 0.726 217 K HN 0.156 nan 8.250 nan 0.000 0.442 218 P HA -0.160 nan 4.420 nan 0.000 0.215 218 P C 1.110 178.005 177.300 -0.676 0.000 1.153 218 P CA 1.081 63.719 63.100 -0.770 0.000 0.853 218 P CB -0.116 31.105 31.700 -0.798 0.000 0.788 219 F N 1.513 121.139 119.950 -0.540 0.000 2.065 219 F HA -0.246 4.279 4.527 -0.002 0.000 0.298 219 F C 2.197 177.910 175.800 -0.145 0.000 1.112 219 F CA 2.233 60.017 58.000 -0.359 0.000 1.212 219 F CB -1.161 37.855 39.000 0.027 0.000 0.975 219 F HN -0.048 nan 8.300 nan 0.000 0.476 220 S N -1.064 114.499 115.700 -0.229 0.000 2.402 220 S HA -0.241 4.228 4.470 -0.002 0.000 0.229 220 S C 1.988 176.365 174.600 -0.370 0.000 1.021 220 S CA 1.206 59.193 58.200 -0.355 0.000 0.974 220 S CB -1.423 61.686 63.200 -0.152 0.000 0.800 220 S HN 0.518 nan 8.310 nan 0.000 0.484 221 Y N 2.038 122.136 120.300 -0.338 0.000 2.200 221 Y HA 0.099 4.647 4.550 -0.002 0.000 0.290 221 Y C 2.893 178.687 175.900 -0.176 0.000 1.137 221 Y CA 1.344 59.313 58.100 -0.219 0.000 1.163 221 Y CB -0.143 38.100 38.460 -0.362 0.000 0.988 221 Y HN 0.176 nan 8.280 nan 0.000 0.518 222 R N -1.607 118.734 120.500 -0.265 0.000 2.093 222 R HA -0.042 4.296 4.340 -0.002 0.000 0.224 222 R C -0.553 175.326 176.300 -0.702 0.000 1.101 222 R CA 0.814 56.612 56.100 -0.502 0.000 0.979 222 R CB -0.124 29.698 30.300 -0.797 0.000 0.877 222 R HN 0.125 nan 8.270 nan 0.000 0.441 223 Y N 0.502 120.571 120.300 -0.384 0.000 2.356 223 Y HA 0.332 4.880 4.550 -0.002 0.000 0.334 223 Y C -0.090 175.591 175.900 -0.365 0.000 0.958 223 Y CA -0.760 57.049 58.100 -0.485 0.000 1.196 223 Y CB 0.839 38.637 38.460 -1.103 0.000 1.137 223 Y HN -0.020 nan 8.280 nan 0.000 0.485 224 H N 1.810 120.680 119.070 -0.333 0.000 2.567 224 H HA 0.785 5.340 4.556 -0.002 0.000 0.345 224 H C -0.698 174.524 175.328 -0.177 0.000 1.169 224 H CA -1.212 54.599 56.048 -0.395 0.000 1.227 224 H CB 2.293 31.676 29.762 -0.632 0.000 1.607 224 H HN 0.474 nan 8.280 nan 0.000 0.534 225 V N -0.425 119.384 119.914 -0.175 0.000 3.049 225 V HA 0.305 4.424 4.120 -0.002 0.000 0.309 225 V C -2.620 173.258 176.094 -0.359 0.000 1.148 225 V CA -2.276 59.858 62.300 -0.277 0.000 0.990 225 V CB 2.320 33.752 31.823 -0.651 0.000 1.039 225 V HN 0.671 nan 8.190 nan 0.000 0.430 226 P HA 0.075 nan 4.420 nan 0.000 0.237 226 P C 0.589 177.687 177.300 -0.337 0.000 1.723 226 P CA 0.046 62.958 63.100 -0.313 0.000 0.882 226 P CB -0.805 30.799 31.700 -0.160 0.000 1.810 227 Y N 0.716 120.746 120.300 -0.451 0.000 2.274 227 Y HA -0.180 4.369 4.550 -0.002 0.000 0.290 227 Y C 1.411 177.167 175.900 -0.240 0.000 1.145 227 Y CA 1.218 59.086 58.100 -0.386 0.000 1.203 227 Y CB -1.390 36.729 38.460 -0.568 0.000 0.984 227 Y HN 0.003 nan 8.280 nan 0.000 0.533 228 E N 1.442 121.181 120.200 -0.767 0.000 2.478 228 E HA 0.045 4.394 4.350 -0.002 0.000 0.198 228 E C 2.026 178.525 176.600 -0.170 0.000 1.046 228 E CA 0.809 56.965 56.400 -0.406 0.000 0.870 228 E CB -0.599 28.809 29.700 -0.487 0.000 0.818 228 E HN 0.602 nan 8.360 nan 0.000 0.527 229 A N 0.902 123.638 122.820 -0.140 0.000 1.898 229 A HA -0.048 4.270 4.320 -0.002 0.000 0.216 229 A C 1.521 179.145 177.584 0.066 0.000 1.181 229 A CA 0.946 52.960 52.037 -0.038 0.000 0.620 229 A CB -0.364 18.615 19.000 -0.035 0.000 0.819 229 A HN 0.254 nan 8.150 nan 0.000 0.442 230 S N -0.443 115.351 115.700 0.156 0.000 2.641 230 S HA 0.368 4.836 4.470 -0.002 0.000 0.261 230 S C -0.040 174.741 174.600 0.300 0.000 1.257 230 S CA -0.412 57.988 58.200 0.333 0.000 0.983 230 S CB 0.372 63.930 63.200 0.596 0.000 0.990 230 S HN 0.335 nan 8.310 nan 0.000 0.572 231 Q N 0.932 120.994 119.800 0.437 0.000 2.526 231 Q HA 0.368 4.707 4.340 -0.002 0.000 0.353 231 Q C 0.029 176.213 176.000 0.307 0.000 0.977 231 Q CA -0.075 55.899 55.803 0.285 0.000 1.027 231 Q CB 0.382 29.252 28.738 0.220 0.000 1.272 231 Q HN 0.540 nan 8.270 nan 0.000 0.420 232 S N -0.173 115.618 115.700 0.153 0.000 2.593 232 S HA 0.216 4.685 4.470 -0.002 0.000 0.269 232 S C 0.982 175.562 174.600 -0.032 0.000 1.334 232 S CA 0.021 58.120 58.200 -0.169 0.000 1.015 232 S CB 0.606 63.445 63.200 -0.601 0.000 0.912 232 S HN 0.539 nan 8.310 nan 0.000 0.541 233 T N -0.197 114.257 114.554 -0.167 0.000 3.129 233 T HA 0.397 4.746 4.350 -0.002 0.000 0.267 233 T C 0.141 174.504 174.700 -0.563 0.000 1.018 233 T CA -0.208 61.808 62.100 -0.141 0.000 0.903 233 T CB -0.086 68.780 68.868 -0.004 0.000 1.067 233 T HN 0.429 nan 8.240 nan 0.000 0.549 234 S N 1.561 116.539 115.700 -1.202 0.000 2.537 234 S HA 0.512 4.981 4.470 -0.002 0.000 0.270 234 S C -2.652 170.674 174.600 -2.124 0.000 1.142 234 S CA -1.255 55.908 58.200 -1.729 0.000 0.870 234 S CB 2.270 64.397 63.200 -1.789 0.000 1.112 234 S HN -0.064 nan 8.310 nan 0.000 0.466 235 P HA 0.137 nan 4.420 nan 0.000 0.242 235 P C 0.517 177.270 177.300 -0.911 0.000 1.197 235 P CA 0.325 62.532 63.100 -1.487 0.000 0.765 235 P CB -0.216 30.727 31.700 -1.261 0.000 0.936 236 F N -0.522 119.059 119.950 -0.615 0.000 2.797 236 F HA 0.197 4.723 4.527 -0.002 0.000 0.302 236 F C 0.683 176.607 175.800 0.206 0.000 1.130 236 F CA -0.552 57.349 58.000 -0.165 0.000 1.387 236 F CB -0.756 38.151 39.000 -0.156 0.000 1.107 236 F HN 0.058 nan 8.300 nan 0.000 0.577 237 W N -0.182 121.148 121.300 0.051 0.000 3.624 237 W HA 0.534 5.193 4.660 -0.002 0.000 0.312 237 W C -1.527 174.771 176.519 -0.368 0.000 1.203 237 W CA -2.155 55.116 57.345 -0.122 0.000 1.225 237 W CB -0.091 29.264 29.460 -0.175 0.000 1.321 237 W HN 0.027 nan 8.180 nan 0.000 0.506 238 Y N 0.149 120.256 120.300 -0.321 0.000 2.952 238 Y HA 0.811 5.360 4.550 -0.002 0.000 0.346 238 Y C -0.797 175.247 175.900 0.241 0.000 1.388 238 Y CA -1.266 56.634 58.100 -0.334 0.000 1.097 238 Y CB 0.408 38.782 38.460 -0.143 0.000 1.732 238 Y HN 1.008 nan 8.280 nan 0.000 0.431 239 S N 0.850 116.801 115.700 0.418 0.000 2.596 239 S HA 0.903 5.371 4.470 -0.002 0.000 0.270 239 S C -1.342 173.383 174.600 0.208 0.000 1.155 239 S CA -0.309 58.043 58.200 0.254 0.000 0.827 239 S CB 2.158 65.582 63.200 0.373 0.000 1.130 239 S HN 1.486 nan 8.310 nan 0.000 0.467 240 I N -2.137 118.456 120.570 0.038 0.000 2.913 240 I HA 0.681 4.850 4.170 -0.002 0.000 0.302 240 I C -1.608 174.424 176.117 -0.143 0.000 1.246 240 I CA -1.148 60.156 61.300 0.006 0.000 1.010 240 I CB 2.228 40.285 38.000 0.096 0.000 1.259 240 I HN 0.604 nan 8.210 nan 0.000 0.434 241 K N 3.120 123.443 120.400 -0.128 0.000 2.207 241 K HA 0.712 5.031 4.320 -0.002 0.000 0.255 241 K C -0.972 175.622 176.600 -0.010 0.000 0.941 241 K CA -0.867 55.348 56.287 -0.120 0.000 0.825 241 K CB 2.531 34.969 32.500 -0.103 0.000 1.119 241 K HN 0.649 nan 8.250 nan 0.000 0.430 242 R N 1.829 122.341 120.500 0.021 0.000 2.508 242 R HA 0.446 4.785 4.340 -0.002 0.000 0.283 242 R C -0.470 175.801 176.300 -0.049 0.000 1.120 242 R CA 0.445 56.535 56.100 -0.017 0.000 0.958 242 R CB 1.155 31.455 30.300 -0.000 0.000 1.215 242 R HN 0.823 nan 8.270 nan 0.000 0.427 243 A N 2.391 125.145 122.820 -0.110 0.000 5.277 243 A HA -0.340 3.978 4.320 -0.002 0.000 0.304 243 A C 0.725 178.359 177.584 0.085 0.000 1.976 243 A CA 1.513 53.516 52.037 -0.057 0.000 0.715 243 A CB -2.252 16.659 19.000 -0.148 0.000 1.275 243 A HN 1.369 nan 8.150 nan 0.000 0.367 244 S N 0.319 116.139 115.700 0.199 0.000 2.540 244 S HA 0.643 5.112 4.470 -0.002 0.000 0.218 244 S C 0.518 175.346 174.600 0.380 0.000 0.977 244 S CA 1.087 59.461 58.200 0.290 0.000 0.918 244 S CB -0.133 63.299 63.200 0.387 0.000 0.806 244 S HN 2.239 nan 8.310 nan 0.000 0.496 245 A N 1.341 124.358 122.820 0.328 0.000 2.320 245 A HA 0.718 5.037 4.320 -0.002 0.000 0.334 245 A C -0.819 176.884 177.584 0.198 0.000 1.147 245 A CA -0.662 51.557 52.037 0.303 0.000 0.820 245 A CB 0.635 19.758 19.000 0.204 0.000 1.218 245 A HN 0.617 nan 8.150 nan 0.000 0.482 246 H N 1.149 120.268 119.070 0.081 0.000 2.708 246 H HA 0.608 5.162 4.556 -0.002 0.000 0.320 246 H C -1.113 174.198 175.328 -0.029 0.000 0.991 246 H CA -0.464 55.601 56.048 0.029 0.000 1.243 246 H CB 0.532 30.306 29.762 0.021 0.000 1.446 246 H HN 0.539 nan 8.280 nan 0.000 0.502 247 I N 6.693 127.285 120.570 0.036 0.000 2.377 247 I HA 0.273 4.442 4.170 -0.002 0.000 0.293 247 I C -0.342 175.797 176.117 0.036 0.000 0.987 247 I CA -0.656 60.630 61.300 -0.024 0.000 1.185 247 I CB 1.707 39.630 38.000 -0.128 0.000 1.341 247 I HN 0.518 nan 8.210 nan 0.000 0.455 248 I N 6.477 127.062 120.570 0.025 0.000 2.418 248 I HA 0.360 4.529 4.170 -0.002 0.000 0.287 248 I C -0.614 175.502 176.117 -0.003 0.000 1.008 248 I CA -0.798 60.553 61.300 0.084 0.000 1.104 248 I CB 2.066 40.109 38.000 0.072 0.000 1.264 248 I HN 0.196 nan 8.210 nan 0.000 0.438 249 V N 7.276 127.140 119.914 -0.083 0.000 2.435 249 V HA 0.510 4.628 4.120 -0.002 0.000 0.290 249 V C 0.153 176.293 176.094 0.075 0.000 1.030 249 V CA -0.455 61.772 62.300 -0.122 0.000 0.881 249 V CB 1.775 33.312 31.823 -0.477 0.000 0.983 249 V HN 0.509 nan 8.190 nan 0.000 0.445 250 L N 2.484 123.796 121.223 0.149 0.000 2.271 250 L HA 0.696 5.034 4.340 -0.002 0.000 0.265 250 L C 0.015 177.034 176.870 0.248 0.000 1.013 250 L CA -0.589 54.392 54.840 0.237 0.000 0.820 250 L CB 2.151 44.340 42.059 0.217 0.000 1.352 250 L HN 0.601 nan 8.230 nan 0.000 0.443 251 S N -0.989 114.874 115.700 0.271 0.000 2.718 251 S HA 0.229 4.698 4.470 -0.002 0.000 0.294 251 S C 0.585 175.265 174.600 0.133 0.000 1.157 251 S CA -0.574 57.764 58.200 0.229 0.000 1.121 251 S CB 1.120 64.542 63.200 0.370 0.000 1.015 251 S HN 0.588 nan 8.310 nan 0.000 0.479 252 S N 3.427 119.093 115.700 -0.057 0.000 2.419 252 S HA -0.074 4.395 4.470 -0.002 0.000 0.235 252 S C 0.534 174.827 174.600 -0.512 0.000 1.019 252 S CA 1.318 59.312 58.200 -0.344 0.000 0.982 252 S CB -0.285 62.427 63.200 -0.814 0.000 0.789 252 S HN 0.883 nan 8.310 nan 0.000 0.490 253 Y N 0.808 121.189 120.300 0.135 0.000 2.458 253 Y HA 0.432 4.980 4.550 -0.002 0.000 0.256 253 Y C 1.321 177.278 175.900 0.095 0.000 1.159 253 Y CA -0.561 57.589 58.100 0.084 0.000 1.261 253 Y CB -0.067 38.438 38.460 0.075 0.000 1.119 253 Y HN 0.050 nan 8.280 nan 0.000 0.524 254 S N -0.082 115.724 115.700 0.176 0.000 2.666 254 S HA 0.763 5.231 4.470 -0.002 0.000 0.279 254 S C 0.094 174.656 174.600 -0.064 0.000 1.149 254 S CA -0.513 57.793 58.200 0.177 0.000 1.020 254 S CB 0.601 64.012 63.200 0.352 0.000 1.127 254 S HN 0.210 nan 8.310 nan 0.000 0.537 255 A N 0.269 123.028 122.820 -0.103 0.000 2.306 255 A HA 0.634 4.953 4.320 -0.002 0.000 0.314 255 A C -0.766 176.669 177.584 -0.247 0.000 1.164 255 A CA -0.431 51.419 52.037 -0.312 0.000 0.822 255 A CB 0.037 18.931 19.000 -0.177 0.000 1.130 255 A HN 0.910 nan 8.150 nan 0.000 0.496 256 Y N 0.631 120.890 120.300 -0.069 0.000 2.717 256 Y HA 0.472 5.020 4.550 -0.002 0.000 0.250 256 Y C 0.980 176.883 175.900 0.005 0.000 1.149 256 Y CA -0.947 57.150 58.100 -0.005 0.000 1.211 256 Y CB -0.907 37.458 38.460 -0.158 0.000 1.289 256 Y HN 0.668 nan 8.280 nan 0.000 0.552 257 G N 1.855 110.639 108.800 -0.027 0.000 2.771 257 G HA2 0.030 3.989 3.960 -0.002 0.000 0.242 257 G HA3 0.030 3.989 3.960 -0.002 0.000 0.242 257 G C -0.316 174.429 174.900 -0.259 0.000 1.233 257 G CA -0.643 44.402 45.100 -0.091 0.000 0.858 257 G HN 0.434 nan 8.290 nan 0.000 0.591 258 R N 0.188 120.416 120.500 -0.453 0.000 2.401 258 R HA 0.401 4.740 4.340 -0.002 0.000 0.299 258 R C 1.285 177.243 176.300 -0.571 0.000 1.064 258 R CA 0.962 56.466 56.100 -0.993 0.000 1.000 258 R CB -0.008 29.958 30.300 -0.556 0.000 0.973 258 R HN 1.236 nan 8.270 nan 0.000 0.438 259 G N 2.509 110.972 108.800 -0.562 0.000 2.234 259 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.235 259 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.235 259 G C 0.244 175.133 174.900 -0.018 0.000 0.997 259 G CA 0.264 45.273 45.100 -0.152 0.000 0.623 259 G HN 0.815 nan 8.290 nan 0.000 0.514 260 T N -0.340 114.200 114.554 -0.023 0.000 2.802 260 T HA 0.500 4.849 4.350 -0.002 0.000 0.305 260 T C -0.735 174.055 174.700 0.150 0.000 1.053 260 T CA -0.270 61.863 62.100 0.056 0.000 1.058 260 T CB 1.567 70.448 68.868 0.020 0.000 0.988 260 T HN 0.009 nan 8.240 nan 0.000 0.539 261 P HA -0.101 nan 4.420 nan 0.000 0.216 261 P C 1.837 179.258 177.300 0.203 0.000 1.153 261 P CA 0.982 64.251 63.100 0.282 0.000 0.848 261 P CB 0.036 31.993 31.700 0.428 0.000 0.787 262 Q N -1.542 118.097 119.800 -0.269 0.000 2.050 262 Q HA -0.236 4.102 4.340 -0.002 0.000 0.202 262 Q C 2.174 178.171 176.000 -0.006 0.000 0.980 262 Q CA 1.423 56.737 55.803 -0.814 0.000 0.840 262 Q CB -0.681 27.302 28.738 -1.258 0.000 0.898 262 Q HN 0.150 nan 8.270 nan 0.000 0.424 263 Y N 1.136 121.491 120.300 0.091 0.000 2.097 263 Y HA -0.257 4.292 4.550 -0.002 0.000 0.282 263 Y C 2.316 178.388 175.900 0.287 0.000 1.152 263 Y CA 2.322 60.615 58.100 0.321 0.000 1.136 263 Y CB -0.747 37.889 38.460 0.293 0.000 0.975 263 Y HN 0.089 nan 8.280 nan 0.000 0.498 264 T N 0.188 115.082 114.554 0.566 0.000 2.699 264 T HA -0.294 4.055 4.350 -0.002 0.000 0.268 264 T C 1.327 176.170 174.700 0.240 0.000 1.036 264 T CA 1.838 64.168 62.100 0.384 0.000 1.147 264 T CB -0.848 68.208 68.868 0.312 0.000 0.862 264 T HN 0.712 nan 8.240 nan 0.000 0.446 265 W N 1.590 122.966 121.300 0.126 0.000 2.353 265 W HA -0.083 4.576 4.660 -0.002 0.000 0.319 265 W C 1.991 178.520 176.519 0.016 0.000 1.207 265 W CA 0.710 58.128 57.345 0.122 0.000 1.291 265 W CB -0.887 28.740 29.460 0.278 0.000 1.159 265 W HN 0.153 nan 8.180 nan 0.000 0.478 266 L N 1.979 123.161 121.223 -0.068 0.000 2.043 266 L HA -0.220 4.119 4.340 -0.002 0.000 0.212 266 L C 2.505 179.060 176.870 -0.525 0.000 1.075 266 L CA 2.584 57.181 54.840 -0.406 0.000 0.752 266 L CB -1.262 40.645 42.059 -0.253 0.000 0.891 266 L HN 0.119 nan 8.230 nan 0.000 0.432 267 K N -0.464 119.667 120.400 -0.449 0.000 2.009 267 K HA -0.225 4.094 4.320 -0.002 0.000 0.210 267 K C 2.134 178.386 176.600 -0.580 0.000 1.049 267 K CA 1.936 57.769 56.287 -0.758 0.000 0.929 267 K CB -0.085 32.047 32.500 -0.613 0.000 0.714 267 K HN 0.351 nan 8.250 nan 0.000 0.440 268 K N 0.125 120.277 120.400 -0.413 0.000 2.148 268 K HA -0.165 4.154 4.320 -0.002 0.000 0.204 268 K C 2.045 178.379 176.600 -0.444 0.000 1.050 268 K CA 1.319 57.399 56.287 -0.346 0.000 0.942 268 K CB -0.004 32.369 32.500 -0.212 0.000 0.724 268 K HN 0.140 nan 8.250 nan 0.000 0.446 269 E N 1.572 121.370 120.200 -0.669 0.000 2.072 269 E HA -0.114 4.235 4.350 -0.002 0.000 0.191 269 E C 1.758 178.015 176.600 -0.571 0.000 0.985 269 E CA 1.009 56.998 56.400 -0.686 0.000 0.801 269 E CB -0.205 28.783 29.700 -1.187 0.000 0.750 269 E HN 0.174 nan 8.360 nan 0.000 0.452 270 L N 0.161 120.971 121.223 -0.688 0.000 2.079 270 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 270 L C 2.546 178.972 176.870 -0.741 0.000 1.081 270 L CA 1.492 55.810 54.840 -0.870 0.000 0.752 270 L CB -0.315 40.970 42.059 -1.289 0.000 0.896 270 L HN 0.131 nan 8.230 nan 0.000 0.433 271 R N -0.084 120.118 120.500 -0.497 0.000 2.189 271 R HA -0.091 4.247 4.340 -0.002 0.000 0.218 271 R C 1.842 178.036 176.300 -0.177 0.000 1.074 271 R CA 0.695 56.660 56.100 -0.224 0.000 0.991 271 R CB -0.105 30.096 30.300 -0.165 0.000 0.883 271 R HN 0.374 nan 8.270 nan 0.000 0.457 272 K N 0.678 120.948 120.400 -0.216 0.000 2.459 272 K HA 0.091 4.410 4.320 -0.002 0.000 0.193 272 K C 0.175 176.706 176.600 -0.116 0.000 1.030 272 K CA 0.177 56.391 56.287 -0.121 0.000 1.026 272 K CB 0.467 32.922 32.500 -0.076 0.000 0.809 272 K HN -0.059 nan 8.250 nan 0.000 0.504 273 V N 2.608 122.365 119.914 -0.260 0.000 2.521 273 V HA 0.015 4.134 4.120 -0.002 0.000 0.286 273 V C 0.125 176.120 176.094 -0.165 0.000 1.034 273 V CA 0.171 62.255 62.300 -0.360 0.000 1.045 273 V CB 0.574 32.089 31.823 -0.513 0.000 0.974 273 V HN 0.120 nan 8.190 nan 0.000 0.480 274 K N 5.170 125.523 120.400 -0.078 0.000 2.449 274 K HA 0.427 4.745 4.320 -0.002 0.000 0.257 274 K C 0.656 177.230 176.600 -0.044 0.000 0.989 274 K CA -0.685 55.574 56.287 -0.047 0.000 0.916 274 K CB 1.431 33.938 32.500 0.012 0.000 1.136 274 K HN 0.411 nan 8.250 nan 0.000 0.439 275 R N 0.539 120.944 120.500 -0.157 0.000 2.276 275 R HA -0.038 4.301 4.340 -0.002 0.000 0.203 275 R C 1.022 177.383 176.300 0.102 0.000 1.017 275 R CA 0.664 56.668 56.100 -0.161 0.000 1.010 275 R CB 0.013 29.924 30.300 -0.649 0.000 0.900 275 R HN 0.510 nan 8.270 nan 0.000 0.469 276 S N 0.435 116.199 115.700 0.106 0.000 2.489 276 S HA -0.076 4.393 4.470 -0.002 0.000 0.228 276 S C 1.712 176.441 174.600 0.215 0.000 0.995 276 S CA 0.701 59.080 58.200 0.299 0.000 0.934 276 S CB 0.209 63.516 63.200 0.178 0.000 0.771 276 S HN 0.419 nan 8.310 nan 0.000 0.522 277 E N 1.715 122.000 120.200 0.141 0.000 2.152 277 E HA 0.009 4.357 4.350 -0.002 0.000 0.195 277 E C -0.136 176.544 176.600 0.132 0.000 0.934 277 E CA 0.887 57.357 56.400 0.116 0.000 0.869 277 E CB 0.510 30.268 29.700 0.096 0.000 0.842 277 E HN 0.506 nan 8.360 nan 0.000 0.472 278 T N 0.037 114.681 114.554 0.151 0.000 2.991 278 T HA 0.318 4.666 4.350 -0.002 0.000 0.347 278 T C -2.112 172.699 174.700 0.184 0.000 1.122 278 T CA -1.874 60.341 62.100 0.191 0.000 1.062 278 T CB 1.527 70.534 68.868 0.230 0.000 1.043 278 T HN -0.055 nan 8.240 nan 0.000 0.491 279 P HA -0.112 nan 4.420 nan 0.000 0.216 279 P C -0.123 177.147 177.300 -0.050 0.000 1.153 279 P CA 0.878 64.053 63.100 0.125 0.000 0.858 279 P CB 0.013 31.683 31.700 -0.050 0.000 0.789 280 W N 0.700 122.141 121.300 0.234 0.000 2.335 280 W HA 0.423 5.082 4.660 -0.002 0.000 0.306 280 W C 0.134 176.719 176.519 0.111 0.000 1.216 280 W CA -0.679 56.790 57.345 0.207 0.000 1.237 280 W CB 0.429 30.047 29.460 0.263 0.000 1.243 280 W HN -0.160 nan 8.180 nan 0.000 0.493 281 L N 6.394 127.769 121.223 0.253 0.000 2.294 281 L HA 0.600 4.939 4.340 -0.002 0.000 0.283 281 L C -0.885 175.984 176.870 -0.002 0.000 1.015 281 L CA -0.711 54.179 54.840 0.084 0.000 0.831 281 L CB 0.221 42.271 42.059 -0.015 0.000 1.217 281 L HN 0.329 nan 8.230 nan 0.000 0.420 282 I N 5.063 125.593 120.570 -0.066 0.000 2.530 282 I HA 0.594 4.763 4.170 -0.002 0.000 0.297 282 I C -0.773 175.223 176.117 -0.200 0.000 1.011 282 I CA -0.989 60.192 61.300 -0.198 0.000 1.107 282 I CB 2.166 40.020 38.000 -0.244 0.000 1.285 282 I HN 0.229 nan 8.210 nan 0.000 0.436 283 V N 6.243 125.991 119.914 -0.277 0.000 2.735 283 V HA 0.527 4.646 4.120 -0.002 0.000 0.310 283 V C -0.352 175.653 176.094 -0.149 0.000 1.061 283 V CA -0.582 61.569 62.300 -0.247 0.000 0.913 283 V CB 2.329 33.872 31.823 -0.467 0.000 1.005 283 V HN 0.453 nan 8.190 nan 0.000 0.428 284 L N 5.575 126.763 121.223 -0.059 0.000 2.354 284 L HA 0.872 5.211 4.340 -0.002 0.000 0.269 284 L C -0.446 176.459 176.870 0.058 0.000 1.005 284 L CA -0.567 54.287 54.840 0.023 0.000 0.819 284 L CB 1.896 43.974 42.059 0.033 0.000 1.311 284 L HN 0.797 nan 8.230 nan 0.000 0.423 285 M N -1.033 118.624 119.600 0.095 0.000 2.694 285 M HA 0.345 4.824 4.480 -0.002 0.000 0.276 285 M C -0.575 175.814 176.300 0.149 0.000 1.167 285 M CA -0.742 54.628 55.300 0.117 0.000 0.849 285 M CB 2.280 34.934 32.600 0.090 0.000 1.705 285 M HN 0.472 nan 8.290 nan 0.000 0.504 286 H N 0.775 119.866 119.070 0.036 0.000 2.320 286 H HA 0.375 4.930 4.556 -0.002 0.000 0.309 286 H C 0.204 175.535 175.328 0.005 0.000 1.057 286 H CA 1.971 58.055 56.048 0.059 0.000 1.374 286 H CB 0.421 30.255 29.762 0.121 0.000 1.421 286 H HN 0.671 nan 8.280 nan 0.000 0.532 287 S N 3.078 118.710 115.700 -0.113 0.000 2.474 287 S HA 0.190 4.658 4.470 -0.002 0.000 0.276 287 S C -2.541 171.997 174.600 -0.104 0.000 1.227 287 S CA -1.567 56.507 58.200 -0.209 0.000 1.050 287 S CB 0.556 63.576 63.200 -0.300 0.000 0.939 287 S HN 0.303 nan 8.310 nan 0.000 0.490 288 P HA 0.094 nan 4.420 nan 0.000 0.271 288 P C 0.630 177.878 177.300 -0.087 0.000 1.216 288 P CA -0.281 62.813 63.100 -0.010 0.000 0.771 288 P CB 0.730 32.445 31.700 0.025 0.000 0.864 289 L N 2.072 123.235 121.223 -0.101 0.000 2.109 289 L HA -0.024 4.315 4.340 -0.002 0.000 0.207 289 L C 0.550 177.008 176.870 -0.687 0.000 1.086 289 L CA 1.470 56.099 54.840 -0.351 0.000 0.760 289 L CB -0.420 41.463 42.059 -0.293 0.000 0.910 289 L HN 0.360 nan 8.230 nan 0.000 0.437 290 Y N 0.582 120.668 120.300 -0.356 0.000 2.326 290 Y HA 0.391 4.939 4.550 -0.002 0.000 0.331 290 Y C -0.078 175.791 175.900 -0.051 0.000 0.962 290 Y CA -0.912 56.978 58.100 -0.349 0.000 1.167 290 Y CB 1.166 39.316 38.460 -0.516 0.000 1.148 290 Y HN -0.006 nan 8.280 nan 0.000 0.463 291 N N 0.883 119.685 118.700 0.169 0.000 2.493 291 N HA 0.105 4.843 4.740 -0.002 0.000 0.279 291 N C -0.847 174.952 175.510 0.482 0.000 1.082 291 N CA -0.208 53.028 53.050 0.310 0.000 0.963 291 N CB 1.634 40.247 38.487 0.209 0.000 1.627 291 N HN 0.512 nan 8.380 nan 0.000 0.499 292 S N 1.686 117.660 115.700 0.457 0.000 2.575 292 S HA 0.238 4.707 4.470 -0.002 0.000 0.237 292 S C -0.342 174.313 174.600 0.092 0.000 0.975 292 S CA -0.380 57.987 58.200 0.278 0.000 0.960 292 S CB -0.454 62.770 63.200 0.041 0.000 0.822 292 S HN 0.464 nan 8.310 nan 0.000 0.472 293 Y N 2.032 122.402 120.300 0.117 0.000 2.354 293 Y HA 0.456 5.005 4.550 -0.002 0.000 0.322 293 Y C 1.648 177.587 175.900 0.065 0.000 1.253 293 Y CA -1.083 57.048 58.100 0.051 0.000 1.272 293 Y CB 0.578 39.084 38.460 0.076 0.000 1.255 293 Y HN 0.057 nan 8.280 nan 0.000 0.500 294 N N -0.503 118.303 118.700 0.177 0.000 2.270 294 N HA -0.168 4.570 4.740 -0.002 0.000 0.181 294 N C 0.196 175.836 175.510 0.218 0.000 1.016 294 N CA 0.618 53.730 53.050 0.104 0.000 0.870 294 N CB -0.112 38.388 38.487 0.023 0.000 0.979 294 N HN 0.612 nan 8.380 nan 0.000 0.431 295 H N 1.422 120.529 119.070 0.062 0.000 2.955 295 H HA -0.052 4.503 4.556 -0.002 0.000 0.290 295 H C 0.004 175.302 175.328 -0.050 0.000 1.047 295 H CA 0.223 56.202 56.048 -0.115 0.000 1.484 295 H CB 0.022 29.648 29.762 -0.226 0.000 1.501 295 H HN 0.289 nan 8.280 nan 0.000 0.521 296 H N 2.669 121.673 119.070 -0.110 0.000 2.936 296 H HA -0.248 4.306 4.556 -0.002 0.000 0.276 296 H C -0.396 174.958 175.328 0.042 0.000 1.216 296 H CA 0.765 56.739 56.048 -0.123 0.000 1.132 296 H CB -2.203 27.368 29.762 -0.318 0.000 1.303 296 H HN 0.479 nan 8.280 nan 0.000 0.370 297 F N 1.766 121.768 119.950 0.086 0.000 2.543 297 F HA 0.237 4.762 4.527 -0.002 0.000 0.375 297 F C 1.426 177.247 175.800 0.035 0.000 1.075 297 F CA 0.698 58.740 58.000 0.069 0.000 1.225 297 F CB 0.243 39.281 39.000 0.063 0.000 1.099 297 F HN 0.313 nan 8.300 nan 0.000 0.561 298 M N 3.536 122.722 119.600 -0.689 0.000 2.921 298 M HA -0.293 4.186 4.480 -0.002 0.000 0.206 298 M C 0.918 177.038 176.300 -0.301 0.000 0.574 298 M CA 1.024 55.950 55.300 -0.623 0.000 0.746 298 M CB -1.460 30.662 32.600 -0.796 0.000 2.693 298 M HN 0.729 nan 8.290 nan 0.000 0.439 299 E N -0.095 120.005 120.200 -0.167 0.000 2.216 299 E HA 0.003 4.352 4.350 -0.002 0.000 0.192 299 E C 1.976 178.484 176.600 -0.154 0.000 0.988 299 E CA 0.974 57.319 56.400 -0.092 0.000 0.834 299 E CB 0.057 29.765 29.700 0.014 0.000 0.772 299 E HN 0.749 nan 8.360 nan 0.000 0.479 300 G N 1.072 109.749 108.800 -0.206 0.000 2.776 300 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.209 300 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.209 300 G C 1.184 175.889 174.900 -0.324 0.000 1.145 300 G CA 0.031 44.977 45.100 -0.258 0.000 0.791 300 G HN 0.051 nan 8.290 nan 0.000 0.530 301 E N 1.516 121.527 120.200 -0.316 0.000 2.033 301 E HA -0.203 4.146 4.350 -0.002 0.000 0.199 301 E C 2.933 179.353 176.600 -0.301 0.000 1.011 301 E CA 1.247 57.452 56.400 -0.326 0.000 0.815 301 E CB -0.817 28.712 29.700 -0.285 0.000 0.755 301 E HN 0.317 nan 8.360 nan 0.000 0.451 302 A N 1.552 124.233 122.820 -0.232 0.000 1.869 302 A HA -0.272 4.047 4.320 -0.002 0.000 0.218 302 A C 2.334 179.671 177.584 -0.412 0.000 1.203 302 A CA 2.647 54.563 52.037 -0.201 0.000 0.638 302 A CB -0.828 18.151 19.000 -0.035 0.000 0.831 302 A HN 0.341 nan 8.150 nan 0.000 0.450 303 M N -1.261 117.970 119.600 -0.614 0.000 2.213 303 M HA -0.157 4.321 4.480 -0.002 0.000 0.263 303 M C 2.242 178.089 176.300 -0.755 0.000 1.062 303 M CA 1.847 56.510 55.300 -1.061 0.000 1.105 303 M CB -0.130 31.898 32.600 -0.953 0.000 1.385 303 M HN 0.483 nan 8.290 nan 0.000 0.417 304 R N -0.428 119.765 120.500 -0.511 0.000 2.073 304 R HA -0.152 4.187 4.340 -0.002 0.000 0.234 304 R C 2.052 178.096 176.300 -0.426 0.000 1.134 304 R CA 2.076 57.918 56.100 -0.430 0.000 0.952 304 R CB -0.605 29.431 30.300 -0.440 0.000 0.850 304 R HN 0.598 nan 8.270 nan 0.000 0.433 305 T N -1.909 112.409 114.554 -0.393 0.000 3.025 305 T HA -0.069 4.280 4.350 -0.002 0.000 0.270 305 T C 1.622 176.093 174.700 -0.382 0.000 1.126 305 T CA 1.221 63.134 62.100 -0.312 0.000 1.105 305 T CB 0.049 68.781 68.868 -0.227 0.000 0.884 305 T HN 0.181 nan 8.240 nan 0.000 0.522 306 K N -1.386 118.655 120.400 -0.599 0.000 2.387 306 K HA 0.379 4.698 4.320 -0.002 0.000 0.197 306 K C 0.783 176.802 176.600 -0.969 0.000 1.127 306 K CA 0.102 55.927 56.287 -0.770 0.000 0.950 306 K CB 0.450 32.368 32.500 -0.970 0.000 1.017 306 K HN 0.284 nan 8.250 nan 0.000 0.519 307 F N 0.569 119.988 119.950 -0.885 0.000 2.724 307 F HA 0.279 4.805 4.527 -0.002 0.000 0.306 307 F C 1.730 176.786 175.800 -1.241 0.000 1.100 307 F CA -0.352 56.903 58.000 -1.242 0.000 1.255 307 F CB -0.085 38.224 39.000 -1.151 0.000 1.072 307 F HN 0.045 nan 8.300 nan 0.000 0.589 308 E N 1.216 121.066 120.200 -0.584 0.000 2.065 308 E HA -0.266 4.083 4.350 -0.002 0.000 0.201 308 E C 2.397 178.922 176.600 -0.126 0.000 1.016 308 E CA 1.784 58.016 56.400 -0.279 0.000 0.818 308 E CB -0.062 29.590 29.700 -0.081 0.000 0.749 308 E HN 0.233 nan 8.360 nan 0.000 0.453 309 A N 0.508 123.260 122.820 -0.113 0.000 1.948 309 A HA -0.209 4.109 4.320 -0.002 0.000 0.220 309 A C 1.822 179.544 177.584 0.231 0.000 1.177 309 A CA 1.663 53.736 52.037 0.061 0.000 0.636 309 A CB -1.123 17.922 19.000 0.075 0.000 0.815 309 A HN 0.532 nan 8.150 nan 0.000 0.449 310 W N -0.803 120.467 121.300 -0.050 0.000 2.358 310 W HA -0.065 4.593 4.660 -0.002 0.000 0.303 310 W C 2.019 178.711 176.519 0.288 0.000 1.208 310 W CA 0.485 57.885 57.345 0.091 0.000 1.274 310 W CB -1.533 27.884 29.460 -0.073 0.000 1.138 310 W HN 0.365 nan 8.180 nan 0.000 0.515 311 F N 0.003 120.141 119.950 0.313 0.000 2.102 311 F HA -0.178 4.347 4.527 -0.002 0.000 0.298 311 F C 2.350 178.244 175.800 0.157 0.000 1.105 311 F CA 0.726 58.835 58.000 0.182 0.000 1.239 311 F CB -1.737 37.333 39.000 0.117 0.000 0.991 311 F HN -0.303 nan 8.300 nan 0.000 0.474 312 V N 0.336 120.453 119.914 0.339 0.000 2.307 312 V HA -0.289 3.830 4.120 -0.002 0.000 0.245 312 V C 2.473 178.647 176.094 0.132 0.000 1.045 312 V CA 2.092 64.510 62.300 0.197 0.000 1.024 312 V CB -0.773 31.141 31.823 0.153 0.000 0.651 312 V HN 0.277 nan 8.190 nan 0.000 0.449 313 K N -0.623 119.853 120.400 0.127 0.000 2.160 313 K HA -0.226 4.093 4.320 -0.002 0.000 0.206 313 K C 1.761 178.239 176.600 -0.203 0.000 1.047 313 K CA 2.067 58.324 56.287 -0.050 0.000 0.930 313 K CB -0.225 32.230 32.500 -0.075 0.000 0.720 313 K HN 0.569 nan 8.250 nan 0.000 0.450 314 Y N 0.335 120.665 120.300 0.050 0.000 2.458 314 Y HA 0.215 4.764 4.550 -0.002 0.000 0.256 314 Y C -0.284 175.615 175.900 -0.002 0.000 1.159 314 Y CA -0.133 57.966 58.100 -0.003 0.000 1.261 314 Y CB 0.542 38.987 38.460 -0.025 0.000 1.119 314 Y HN -0.038 nan 8.280 nan 0.000 0.524 315 K N 0.164 120.642 120.400 0.130 0.000 3.244 315 K HA -0.161 4.158 4.320 -0.002 0.000 0.270 315 K C -0.231 176.412 176.600 0.071 0.000 1.016 315 K CA 0.545 56.882 56.287 0.082 0.000 0.754 315 K CB -1.779 30.752 32.500 0.052 0.000 1.326 315 K HN 0.215 nan 8.250 nan 0.000 0.465 316 V N -1.485 118.464 119.914 0.059 0.000 2.740 316 V HA 0.018 4.136 4.120 -0.002 0.000 0.303 316 V C 1.373 177.442 176.094 -0.042 0.000 1.054 316 V CA 0.099 62.376 62.300 -0.038 0.000 1.106 316 V CB 1.295 33.004 31.823 -0.189 0.000 0.957 316 V HN 0.317 nan 8.190 nan 0.000 0.486 317 D N 2.985 123.396 120.400 0.018 0.000 2.077 317 D HA 0.001 4.640 4.640 -0.002 0.000 0.196 317 D C 0.611 176.916 176.300 0.009 0.000 0.986 317 D CA 2.088 56.172 54.000 0.140 0.000 0.829 317 D CB 0.271 41.314 40.800 0.404 0.000 0.983 317 D HN 0.628 nan 8.370 nan 0.000 0.453 318 V N -0.319 119.437 119.914 -0.263 0.000 3.040 318 V HA 0.540 4.659 4.120 -0.002 0.000 0.312 318 V C -0.269 175.362 176.094 -0.772 0.000 1.115 318 V CA -0.967 60.971 62.300 -0.604 0.000 0.998 318 V CB 2.773 33.909 31.823 -1.144 0.000 1.042 318 V HN -0.216 nan 8.190 nan 0.000 0.433 319 V N 2.432 121.831 119.914 -0.859 0.000 2.445 319 V HA 0.470 4.589 4.120 -0.002 0.000 0.283 319 V C -1.033 174.750 176.094 -0.518 0.000 1.014 319 V CA -0.153 61.771 62.300 -0.626 0.000 0.852 319 V CB 1.062 32.588 31.823 -0.495 0.000 1.021 319 V HN 0.685 nan 8.190 nan 0.000 0.435 320 F N 3.159 122.991 119.950 -0.197 0.000 2.384 320 F HA 0.810 5.336 4.527 -0.002 0.000 0.338 320 F C 0.699 176.464 175.800 -0.058 0.000 1.103 320 F CA -0.044 57.879 58.000 -0.129 0.000 1.157 320 F CB 1.468 40.372 39.000 -0.160 0.000 1.167 320 F HN 0.558 nan 8.300 nan 0.000 0.529 321 A N 1.158 124.079 122.820 0.168 0.000 2.564 321 A HA 0.917 5.236 4.320 -0.002 0.000 0.288 321 A C -0.363 177.260 177.584 0.065 0.000 1.164 321 A CA -0.063 52.028 52.037 0.090 0.000 0.712 321 A CB 1.179 20.210 19.000 0.053 0.000 1.303 321 A HN 0.888 nan 8.150 nan 0.000 0.418 322 G N -2.256 106.527 108.800 -0.029 0.000 3.340 322 G HA2 0.493 4.452 3.960 -0.002 0.000 0.176 322 G HA3 0.493 4.452 3.960 -0.002 0.000 0.176 322 G C 0.330 175.151 174.900 -0.132 0.000 1.103 322 G CA 1.218 46.302 45.100 -0.027 0.000 0.779 322 G HN 1.913 nan 8.290 nan 0.000 0.673 323 H N -2.412 116.429 119.070 -0.381 0.000 4.829 323 H HA -0.211 4.343 4.556 -0.002 0.000 0.080 323 H C 0.325 175.604 175.328 -0.083 0.000 0.582 323 H CA 1.585 57.428 56.048 -0.341 0.000 1.075 323 H CB -1.121 28.275 29.762 -0.610 0.000 0.466 323 H HN 0.399 nan 8.280 nan 0.000 0.746 324 V N 2.356 122.220 119.914 -0.085 0.000 2.383 324 V HA 0.199 4.318 4.120 -0.002 0.000 0.275 324 V C 0.319 176.372 176.094 -0.068 0.000 1.036 324 V CA -0.015 62.192 62.300 -0.155 0.000 0.889 324 V CB 0.993 32.695 31.823 -0.202 0.000 0.985 324 V HN 0.445 nan 8.190 nan 0.000 0.459 325 H N 4.375 123.470 119.070 0.041 0.000 3.198 325 H HA 0.580 5.134 4.556 -0.002 0.000 0.255 325 H C 0.481 175.759 175.328 -0.084 0.000 1.729 325 H CA 0.391 56.461 56.048 0.036 0.000 1.495 325 H CB 0.199 30.002 29.762 0.068 0.000 1.807 325 H HN 0.863 nan 8.280 nan 0.000 0.554 326 A N 1.533 124.352 122.820 -0.002 0.000 2.410 326 A HA 0.363 4.682 4.320 -0.002 0.000 0.300 326 A C -2.268 175.351 177.584 0.058 0.000 1.077 326 A CA -0.825 51.187 52.037 -0.042 0.000 0.610 326 A CB 0.793 19.580 19.000 -0.356 0.000 1.371 326 A HN 0.355 nan 8.150 nan 0.000 0.510 327 Y N 0.565 120.828 120.300 -0.062 0.000 2.524 327 Y HA 0.761 5.309 4.550 -0.002 0.000 0.344 327 Y C -0.342 175.548 175.900 -0.015 0.000 1.012 327 Y CA -0.241 57.739 58.100 -0.200 0.000 1.068 327 Y CB 1.853 39.804 38.460 -0.847 0.000 1.249 327 Y HN 1.034 nan 8.280 nan 0.000 0.468 328 E N 4.266 124.028 120.200 -0.730 0.000 2.400 328 E HA 0.389 4.737 4.350 -0.002 0.000 0.285 328 E C -2.098 174.161 176.600 -0.569 0.000 1.005 328 E CA -0.849 55.295 56.400 -0.427 0.000 0.816 328 E CB 1.491 31.234 29.700 0.072 0.000 1.220 328 E HN 0.796 nan 8.360 nan 0.000 0.426 329 R N 2.204 122.509 120.500 -0.326 0.000 2.744 329 R HA 0.648 4.987 4.340 -0.002 0.000 0.279 329 R C -1.220 175.068 176.300 -0.020 0.000 0.977 329 R CA -0.450 55.536 56.100 -0.191 0.000 0.906 329 R CB 2.148 32.353 30.300 -0.158 0.000 1.197 329 R HN 0.562 nan 8.270 nan 0.000 0.463 330 S N 0.778 116.486 115.700 0.014 0.000 2.798 330 S HA 0.448 4.917 4.470 -0.002 0.000 0.312 330 S C -1.124 173.484 174.600 0.012 0.000 1.122 330 S CA -0.877 57.357 58.200 0.056 0.000 0.949 330 S CB 1.475 64.740 63.200 0.108 0.000 1.235 330 S HN 0.490 nan 8.310 nan 0.000 0.552 331 E N 1.397 121.606 120.200 0.016 0.000 2.248 331 E HA 0.279 4.628 4.350 -0.002 0.000 0.272 331 E C -0.500 176.085 176.600 -0.025 0.000 1.008 331 E CA -0.483 55.911 56.400 -0.010 0.000 0.856 331 E CB 0.707 30.412 29.700 0.007 0.000 1.120 331 E HN 0.358 nan 8.360 nan 0.000 0.397 332 R N 0.925 121.407 120.500 -0.030 0.000 2.446 332 R HA 0.197 4.536 4.340 -0.002 0.000 0.325 332 R C -0.402 175.888 176.300 -0.018 0.000 0.997 332 R CA 0.095 56.184 56.100 -0.019 0.000 1.010 332 R CB 0.059 30.352 30.300 -0.012 0.000 0.946 332 R HN 0.120 nan 8.270 nan 0.000 0.422 333 V N 1.725 121.616 119.914 -0.038 0.000 2.971 333 V HA 0.401 4.520 4.120 -0.002 0.000 0.309 333 V C -0.389 175.672 176.094 -0.054 0.000 1.130 333 V CA -0.696 61.550 62.300 -0.089 0.000 0.964 333 V CB 2.421 34.101 31.823 -0.238 0.000 1.029 333 V HN 0.889 nan 8.190 nan 0.000 0.427 334 S N 2.031 117.733 115.700 0.004 0.000 2.632 334 S HA 0.699 5.168 4.470 -0.002 0.000 0.289 334 S C -0.793 173.859 174.600 0.086 0.000 1.115 334 S CA -0.557 57.696 58.200 0.087 0.000 0.889 334 S CB 2.250 65.501 63.200 0.085 0.000 1.116 334 S HN 0.772 nan 8.310 nan 0.000 0.486 335 N N 0.990 119.751 118.700 0.103 0.000 2.639 335 N HA 0.209 4.948 4.740 -0.002 0.000 0.265 335 N C -0.381 175.149 175.510 0.032 0.000 1.689 335 N CA -0.341 52.742 53.050 0.055 0.000 0.813 335 N CB 0.008 38.513 38.487 0.031 0.000 1.353 335 N HN 0.795 nan 8.380 nan 0.000 0.510 336 I N -2.079 118.519 120.570 0.047 0.000 3.637 336 I HA 0.583 4.751 4.170 -0.002 0.000 0.342 336 I C 0.480 176.628 176.117 0.051 0.000 1.545 336 I CA -0.386 60.938 61.300 0.040 0.000 1.126 336 I CB 0.579 38.603 38.000 0.040 0.000 1.375 336 I HN 0.091 nan 8.210 nan 0.000 0.467 337 A N 0.232 123.096 122.820 0.073 0.000 2.469 337 A HA 0.214 4.533 4.320 -0.002 0.000 0.245 337 A C 0.440 178.087 177.584 0.105 0.000 1.221 337 A CA -0.246 51.833 52.037 0.071 0.000 0.946 337 A CB -0.064 18.971 19.000 0.058 0.000 1.049 337 A HN 0.506 nan 8.150 nan 0.000 0.529 338 Y N 1.854 122.139 120.300 -0.024 0.000 2.712 338 Y HA 0.252 4.801 4.550 -0.002 0.000 0.333 338 Y C 0.347 176.230 175.900 -0.028 0.000 1.225 338 Y CA 0.290 58.373 58.100 -0.028 0.000 1.499 338 Y CB 0.728 39.163 38.460 -0.042 0.000 1.288 338 Y HN 0.022 nan 8.280 nan 0.000 0.575 339 K N 7.793 127.827 120.400 -0.611 0.000 3.054 339 K HA 0.194 4.513 4.320 -0.002 0.000 0.203 339 K C 0.315 176.479 176.600 -0.727 0.000 1.126 339 K CA 0.051 56.033 56.287 -0.508 0.000 1.023 339 K CB 0.227 32.584 32.500 -0.239 0.000 0.722 339 K HN 0.791 nan 8.250 nan 0.000 0.441 340 I N -1.049 118.560 120.570 -1.601 0.000 4.713 340 I HA -0.428 3.741 4.170 -0.002 0.000 0.044 340 I C 1.737 177.611 176.117 -0.405 0.000 0.627 340 I CA 2.865 63.592 61.300 -0.955 0.000 0.714 340 I CB -2.375 35.408 38.000 -0.363 0.000 0.668 340 I HN 0.329 nan 8.210 nan 0.000 0.156 341 T N -0.775 113.621 114.554 -0.263 0.000 3.057 341 T HA 0.049 4.398 4.350 -0.002 0.000 0.254 341 T C 0.994 175.660 174.700 -0.058 0.000 1.094 341 T CA 0.889 62.930 62.100 -0.099 0.000 1.088 341 T CB -0.292 68.530 68.868 -0.076 0.000 0.934 341 T HN 0.585 nan 8.240 nan 0.000 0.497 342 D N 1.654 121.997 120.400 -0.095 0.000 2.352 342 D HA 0.138 4.776 4.640 -0.002 0.000 0.232 342 D C 1.745 178.073 176.300 0.047 0.000 1.055 342 D CA 0.528 54.513 54.000 -0.025 0.000 0.891 342 D CB -1.039 39.737 40.800 -0.040 0.000 0.897 342 D HN 0.534 nan 8.370 nan 0.000 0.529 343 G N 0.626 109.496 108.800 0.116 0.000 2.200 343 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.268 343 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.268 343 G C 0.488 175.479 174.900 0.151 0.000 0.986 343 G CA 0.514 45.705 45.100 0.152 0.000 0.677 343 G HN 0.485 nan 8.290 nan 0.000 0.532 344 L N 1.194 122.528 121.223 0.185 0.000 2.583 344 L HA 0.290 4.629 4.340 -0.002 0.000 0.239 344 L C 1.414 178.374 176.870 0.151 0.000 1.347 344 L CA -0.090 54.834 54.840 0.140 0.000 1.246 344 L CB -0.148 41.975 42.059 0.106 0.000 1.496 344 L HN 0.530 nan 8.230 nan 0.000 0.413 345 C N -2.298 117.040 119.300 0.063 0.000 2.508 345 C HA 0.553 5.012 4.460 -0.002 0.000 0.330 345 C C 0.423 175.375 174.990 -0.065 0.000 1.435 345 C CA -0.503 58.458 59.018 -0.095 0.000 1.712 345 C CB -1.033 26.494 27.740 -0.355 0.000 2.741 345 C HN 0.455 nan 8.230 nan 0.000 0.562 346 T N 2.676 117.228 114.554 -0.004 0.000 2.991 346 T HA 0.450 4.799 4.350 -0.002 0.000 0.303 346 T C -2.959 171.767 174.700 0.044 0.000 1.015 346 T CA -0.482 61.632 62.100 0.024 0.000 1.007 346 T CB 1.824 70.715 68.868 0.038 0.000 1.034 346 T HN 0.123 nan 8.240 nan 0.000 0.446 347 P HA 0.164 nan 4.420 nan 0.000 0.260 347 P C -0.497 176.846 177.300 0.073 0.000 1.185 347 P CA -0.238 62.908 63.100 0.076 0.000 0.763 347 P CB 0.199 31.968 31.700 0.115 0.000 0.776 348 V N 0.818 120.759 119.914 0.045 0.000 2.815 348 V HA 0.510 4.629 4.120 -0.002 0.000 0.314 348 V C 0.099 176.207 176.094 0.024 0.000 1.064 348 V CA -1.511 60.811 62.300 0.037 0.000 0.952 348 V CB 1.895 33.737 31.823 0.032 0.000 1.020 348 V HN 0.298 nan 8.190 nan 0.000 0.439 349 K N 1.989 122.402 120.400 0.021 0.000 2.448 349 K HA 0.172 4.490 4.320 -0.002 0.000 0.278 349 K C -0.727 175.881 176.600 0.012 0.000 1.009 349 K CA 0.327 56.621 56.287 0.012 0.000 0.995 349 K CB 0.328 32.834 32.500 0.011 0.000 0.917 349 K HN 0.997 nan 8.250 nan 0.000 0.481 350 D N 3.063 123.470 120.400 0.011 0.000 2.855 350 D HA 0.079 4.717 4.640 -0.002 0.000 0.241 350 D C -0.250 176.059 176.300 0.016 0.000 1.277 350 D CA -0.338 53.673 54.000 0.017 0.000 0.918 350 D CB 1.567 42.385 40.800 0.031 0.000 1.462 350 D HN 0.508 nan 8.370 nan 0.000 0.559 351 Q N 1.370 121.176 119.800 0.010 0.000 2.365 351 Q HA 0.120 4.459 4.340 -0.002 0.000 0.203 351 Q C 0.711 176.720 176.000 0.015 0.000 0.929 351 Q CA 0.249 56.058 55.803 0.010 0.000 0.948 351 Q CB 0.635 29.373 28.738 -0.000 0.000 1.043 351 Q HN 0.269 nan 8.270 nan 0.000 0.505 352 S N -0.217 115.495 115.700 0.020 0.000 2.502 352 S HA 0.235 4.703 4.470 -0.002 0.000 0.215 352 S C 0.700 175.330 174.600 0.049 0.000 1.009 352 S CA -0.112 58.104 58.200 0.026 0.000 0.908 352 S CB 0.520 63.731 63.200 0.018 0.000 0.801 352 S HN 0.359 nan 8.310 nan 0.000 0.505 353 A N 3.524 126.376 122.820 0.054 0.000 2.351 353 A HA 0.548 4.866 4.320 -0.002 0.000 0.257 353 A C -2.273 175.314 177.584 0.005 0.000 1.087 353 A CA -1.299 50.781 52.037 0.073 0.000 0.798 353 A CB -0.006 19.056 19.000 0.103 0.000 1.033 353 A HN 0.153 nan 8.150 nan 0.000 0.488 354 P HA 0.308 nan 4.420 nan 0.000 0.277 354 P C -0.732 176.395 177.300 -0.290 0.000 1.271 354 P CA -0.320 62.649 63.100 -0.218 0.000 0.795 354 P CB 0.743 32.181 31.700 -0.437 0.000 1.101 355 V N 1.082 120.871 119.914 -0.209 0.000 2.407 355 V HA 0.148 4.267 4.120 -0.002 0.000 0.278 355 V C -0.298 175.613 176.094 -0.304 0.000 1.037 355 V CA -0.241 61.979 62.300 -0.134 0.000 0.900 355 V CB -0.284 31.568 31.823 0.048 0.000 0.983 355 V HN 0.331 nan 8.190 nan 0.000 0.459 356 Y N 5.311 125.540 120.300 -0.118 0.000 2.404 356 Y HA 0.551 5.100 4.550 -0.002 0.000 0.344 356 Y C 0.338 176.167 175.900 -0.119 0.000 0.970 356 Y CA -0.386 57.651 58.100 -0.105 0.000 1.180 356 Y CB 0.594 39.078 38.460 0.042 0.000 1.138 356 Y HN 0.440 nan 8.280 nan 0.000 0.510 357 I N 2.619 123.126 120.570 -0.105 0.000 2.525 357 I HA 0.435 4.603 4.170 -0.002 0.000 0.301 357 I C -0.025 176.115 176.117 0.039 0.000 0.992 357 I CA -0.750 60.496 61.300 -0.090 0.000 1.162 357 I CB 2.177 40.078 38.000 -0.166 0.000 1.332 357 I HN 0.531 nan 8.210 nan 0.000 0.458 358 T N 5.344 119.919 114.554 0.035 0.000 2.906 358 T HA 0.474 4.822 4.350 -0.002 0.000 0.302 358 T C -0.348 174.452 174.700 0.168 0.000 1.002 358 T CA -0.629 61.525 62.100 0.090 0.000 0.988 358 T CB 0.678 69.571 68.868 0.042 0.000 0.972 358 T HN 0.428 nan 8.240 nan 0.000 0.447 359 I N 1.739 122.443 120.570 0.223 0.000 3.137 359 I HA 0.446 4.615 4.170 -0.002 0.000 0.343 359 I C 0.865 177.108 176.117 0.210 0.000 1.394 359 I CA -0.731 60.736 61.300 0.277 0.000 0.952 359 I CB -0.296 37.881 38.000 0.295 0.000 1.921 359 I HN 0.813 nan 8.210 nan 0.000 0.530 360 G N 2.268 111.182 108.800 0.191 0.000 3.424 360 G HA2 0.023 3.982 3.960 -0.002 0.000 0.263 360 G HA3 0.023 3.982 3.960 -0.002 0.000 0.263 360 G C 0.352 175.443 174.900 0.319 0.000 1.310 360 G CA -0.042 45.200 45.100 0.238 0.000 1.089 360 G HN 0.633 nan 8.290 nan 0.000 0.534 361 D N -0.575 120.017 120.400 0.320 0.000 2.525 361 D HA 0.254 4.892 4.640 -0.002 0.000 0.229 361 D C 1.557 178.144 176.300 0.478 0.000 1.202 361 D CA -0.045 54.194 54.000 0.399 0.000 0.828 361 D CB 0.484 41.518 40.800 0.389 0.000 1.008 361 D HN 0.089 nan 8.370 nan 0.000 0.493 362 A N -0.054 122.966 122.820 0.333 0.000 2.206 362 A HA 0.487 4.805 4.320 -0.002 0.000 0.211 362 A C 1.799 179.470 177.584 0.144 0.000 1.158 362 A CA 1.019 53.213 52.037 0.263 0.000 0.761 362 A CB -0.097 19.035 19.000 0.220 0.000 0.801 362 A HN 0.545 nan 8.150 nan 0.000 0.473 363 G N -0.713 108.139 108.800 0.087 0.000 3.675 363 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.206 363 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.206 363 G C 0.460 175.151 174.900 -0.347 0.000 1.086 363 G CA 0.460 45.351 45.100 -0.347 0.000 0.894 363 G HN 1.065 nan 8.290 nan 0.000 0.412 364 N N 0.522 119.056 118.700 -0.276 0.000 1.147 364 N HA -0.366 4.373 4.740 -0.002 0.000 0.110 364 N C 0.951 176.136 175.510 -0.542 0.000 0.748 364 N CA 2.237 54.895 53.050 -0.654 0.000 0.836 364 N CB -1.523 36.301 38.487 -1.104 0.000 1.055 364 N HN 1.279 nan 8.380 nan 0.000 0.639 365 Y N -0.370 119.565 120.300 -0.607 0.000 2.801 365 Y HA 0.610 5.159 4.550 -0.002 0.000 0.340 365 Y C 1.597 177.388 175.900 -0.181 0.000 1.088 365 Y CA -0.563 57.328 58.100 -0.348 0.000 1.444 365 Y CB -0.604 37.662 38.460 -0.324 0.000 1.251 365 Y HN 0.931 nan 8.280 nan 0.000 0.522 366 G N 0.027 108.650 108.800 -0.296 0.000 2.182 366 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.248 366 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.248 366 G C -0.633 174.286 174.900 0.031 0.000 1.042 366 G CA 0.143 45.140 45.100 -0.172 0.000 0.775 366 G HN 0.454 nan 8.290 nan 0.000 0.501 367 V N 1.209 121.095 119.914 -0.048 0.000 2.656 367 V HA 0.670 4.789 4.120 -0.002 0.000 0.307 367 V C 0.127 176.281 176.094 0.100 0.000 1.051 367 V CA -1.108 61.203 62.300 0.017 0.000 0.893 367 V CB 2.058 33.749 31.823 -0.220 0.000 0.999 367 V HN 0.249 nan 8.190 nan 0.000 0.426 368 I N 2.671 123.219 120.570 -0.037 0.000 2.562 368 I HA 0.442 4.611 4.170 -0.002 0.000 0.301 368 I C -0.553 175.522 176.117 -0.070 0.000 1.003 368 I CA -0.479 60.705 61.300 -0.193 0.000 1.127 368 I CB 2.176 39.901 38.000 -0.459 0.000 1.304 368 I HN 0.573 nan 8.210 nan 0.000 0.446 369 D N 4.004 124.385 120.400 -0.032 0.000 2.380 369 D HA 0.164 4.803 4.640 -0.002 0.000 0.230 369 D C 0.954 177.325 176.300 0.117 0.000 1.154 369 D CA 0.077 54.074 54.000 -0.005 0.000 0.859 369 D CB 1.472 42.261 40.800 -0.018 0.000 1.045 369 D HN 0.541 nan 8.370 nan 0.000 0.495 370 S N 1.722 117.476 115.700 0.091 0.000 2.497 370 S HA -0.025 4.443 4.470 -0.002 0.000 0.221 370 S C 0.744 175.390 174.600 0.078 0.000 1.037 370 S CA -0.388 57.876 58.200 0.105 0.000 0.920 370 S CB 0.147 63.364 63.200 0.028 0.000 0.800 370 S HN 0.271 nan 8.310 nan 0.000 0.505 371 N N 2.327 121.062 118.700 0.057 0.000 2.447 371 N HA 0.310 5.049 4.740 -0.002 0.000 0.263 371 N C -0.600 174.883 175.510 -0.046 0.000 1.226 371 N CA 0.646 53.692 53.050 -0.006 0.000 0.906 371 N CB 0.295 38.777 38.487 -0.008 0.000 1.060 371 N HN 0.450 nan 8.380 nan 0.000 0.468 372 M N 1.222 120.716 119.600 -0.176 0.000 2.724 372 M HA 0.473 4.952 4.480 -0.002 0.000 0.310 372 M C -0.023 176.121 176.300 -0.260 0.000 1.217 372 M CA -0.960 54.139 55.300 -0.336 0.000 0.894 372 M CB 1.785 34.106 32.600 -0.466 0.000 1.719 372 M HN 0.153 nan 8.290 nan 0.000 0.479 373 I N 2.161 122.552 120.570 -0.299 0.000 2.379 373 I HA 0.157 4.326 4.170 -0.002 0.000 0.290 373 I C -0.296 175.677 176.117 -0.240 0.000 1.063 373 I CA 0.006 61.129 61.300 -0.296 0.000 1.351 373 I CB 0.442 38.207 38.000 -0.392 0.000 1.410 373 I HN 0.646 nan 8.210 nan 0.000 0.505 374 Q N 7.986 127.670 119.800 -0.193 0.000 2.290 374 Q HA 0.501 4.840 4.340 -0.002 0.000 0.259 374 Q C -2.029 173.891 176.000 -0.133 0.000 0.941 374 Q CA -1.186 54.522 55.803 -0.158 0.000 0.912 374 Q CB 1.253 29.913 28.738 -0.131 0.000 1.244 374 Q HN 0.472 nan 8.270 nan 0.000 0.441 375 P HA 0.166 nan 4.420 nan 0.000 0.282 375 P C -1.125 176.070 177.300 -0.176 0.000 1.259 375 P CA -0.775 62.242 63.100 -0.139 0.000 0.826 375 P CB 0.899 32.533 31.700 -0.110 0.000 1.064 376 Q N 2.394 122.078 119.800 -0.192 0.000 2.275 376 Q HA 0.045 4.383 4.340 -0.002 0.000 0.293 376 Q C -1.658 174.188 176.000 -0.257 0.000 1.129 376 Q CA -1.042 54.619 55.803 -0.237 0.000 0.971 376 Q CB 0.055 28.663 28.738 -0.217 0.000 1.098 376 Q HN 0.263 nan 8.270 nan 0.000 0.386 377 P HA -0.031 nan 4.420 nan 0.000 0.272 377 P C -0.371 176.661 177.300 -0.447 0.000 1.230 377 P CA -0.014 62.829 63.100 -0.428 0.000 0.788 377 P CB 0.809 32.101 31.700 -0.680 0.000 0.949 378 E N 1.298 121.331 120.200 -0.278 0.000 2.070 378 E HA -0.272 4.077 4.350 -0.002 0.000 0.197 378 E C 1.943 178.465 176.600 -0.130 0.000 1.004 378 E CA 2.058 58.371 56.400 -0.144 0.000 0.805 378 E CB -1.685 27.997 29.700 -0.031 0.000 0.744 378 E HN 0.669 nan 8.360 nan 0.000 0.451 379 Y N 0.476 120.765 120.300 -0.017 0.000 2.403 379 Y HA 0.056 4.605 4.550 -0.002 0.000 0.291 379 Y C 1.007 176.882 175.900 -0.041 0.000 1.143 379 Y CA 0.586 58.658 58.100 -0.047 0.000 1.257 379 Y CB -0.608 37.815 38.460 -0.061 0.000 0.984 379 Y HN -0.092 nan 8.280 nan 0.000 0.550 380 S N 0.697 116.236 115.700 -0.268 0.000 2.422 380 S HA 0.554 5.023 4.470 -0.002 0.000 0.283 380 S C 1.138 175.699 174.600 -0.064 0.000 1.163 380 S CA -0.068 58.062 58.200 -0.117 0.000 1.054 380 S CB 0.683 63.727 63.200 -0.261 0.000 0.967 380 S HN 0.598 nan 8.310 nan 0.000 0.499 381 A N 4.857 127.686 122.820 0.015 0.000 1.975 381 A HA 0.402 4.721 4.320 -0.002 0.000 0.215 381 A C 0.273 177.940 177.584 0.138 0.000 1.170 381 A CA 0.336 52.406 52.037 0.054 0.000 0.656 381 A CB 0.000 19.038 19.000 0.062 0.000 0.821 381 A HN 0.898 nan 8.150 nan 0.000 0.449 382 F N -0.581 119.326 119.950 -0.073 0.000 2.652 382 F HA 0.548 5.074 4.527 -0.002 0.000 0.320 382 F C -1.500 174.225 175.800 -0.125 0.000 1.115 382 F CA -1.097 56.871 58.000 -0.054 0.000 1.053 382 F CB 0.989 40.000 39.000 0.018 0.000 1.297 382 F HN 0.189 nan 8.300 nan 0.000 0.471 383 R N 3.657 123.903 120.500 -0.424 0.000 2.626 383 R HA 0.756 5.095 4.340 -0.002 0.000 0.274 383 R C -1.797 174.376 176.300 -0.211 0.000 1.031 383 R CA -1.063 54.940 56.100 -0.160 0.000 0.898 383 R CB 2.474 32.684 30.300 -0.149 0.000 1.222 383 R HN 0.654 nan 8.270 nan 0.000 0.455 384 E N 1.344 121.629 120.200 0.142 0.000 2.335 384 E HA 0.495 4.844 4.350 -0.002 0.000 0.280 384 E C -1.426 175.390 176.600 0.360 0.000 0.918 384 E CA -0.927 55.613 56.400 0.232 0.000 0.765 384 E CB 2.160 32.124 29.700 0.439 0.000 1.218 384 E HN 0.777 nan 8.360 nan 0.000 0.425 385 A N 2.815 125.810 122.820 0.292 0.000 3.078 385 A HA 0.501 4.820 4.320 -0.002 0.000 0.279 385 A C -0.669 176.998 177.584 0.139 0.000 1.594 385 A CA -0.111 52.058 52.037 0.221 0.000 1.301 385 A CB 0.026 19.127 19.000 0.168 0.000 1.162 385 A HN 0.300 nan 8.150 nan 0.000 0.585 386 S N -0.150 115.710 115.700 0.267 0.000 2.599 386 S HA 0.755 5.224 4.470 -0.002 0.000 0.287 386 S C -0.769 173.937 174.600 0.177 0.000 1.105 386 S CA -0.424 57.882 58.200 0.177 0.000 0.899 386 S CB 0.806 64.186 63.200 0.301 0.000 1.100 386 S HN 0.404 nan 8.310 nan 0.000 0.482 387 F N 1.427 121.485 119.950 0.178 0.000 2.382 387 F HA 0.735 5.260 4.527 -0.002 0.000 0.331 387 F C 1.250 177.100 175.800 0.084 0.000 1.121 387 F CA 0.424 58.509 58.000 0.142 0.000 1.183 387 F CB 1.114 40.147 39.000 0.055 0.000 1.207 387 F HN 0.781 nan 8.300 nan 0.000 0.555 388 G N 0.487 109.497 108.800 0.349 0.000 2.315 388 G HA2 0.447 4.406 3.960 -0.002 0.000 0.294 388 G HA3 0.447 4.406 3.960 -0.002 0.000 0.294 388 G C -2.047 173.027 174.900 0.291 0.000 1.300 388 G CA -0.747 44.439 45.100 0.143 0.000 0.843 388 G HN 0.974 nan 8.290 nan 0.000 0.527 389 H N -2.215 116.903 119.070 0.081 0.000 2.949 389 H HA 0.893 5.447 4.556 -0.002 0.000 0.310 389 H C 0.207 175.599 175.328 0.107 0.000 1.405 389 H CA -0.625 55.481 56.048 0.098 0.000 1.253 389 H CB 1.699 31.477 29.762 0.025 0.000 1.932 389 H HN 1.260 nan 8.280 nan 0.000 0.602 390 G N -0.162 108.659 108.800 0.036 0.000 2.733 390 G HA2 0.580 4.539 3.960 -0.002 0.000 0.288 390 G HA3 0.580 4.539 3.960 -0.002 0.000 0.288 390 G C -1.469 173.361 174.900 -0.117 0.000 1.373 390 G CA -1.164 43.844 45.100 -0.153 0.000 0.895 390 G HN 0.481 nan 8.290 nan 0.000 0.479 391 M N 0.367 119.770 119.600 -0.329 0.000 2.433 391 M HA 0.422 4.900 4.480 -0.002 0.000 0.290 391 M C -2.050 174.176 176.300 -0.123 0.000 1.173 391 M CA -0.559 54.661 55.300 -0.133 0.000 0.905 391 M CB 2.392 34.903 32.600 -0.148 0.000 1.692 391 M HN 0.506 nan 8.290 nan 0.000 0.462 392 F N 2.599 122.510 119.950 -0.066 0.000 2.500 392 F HA 0.382 4.908 4.527 -0.002 0.000 0.349 392 F C -0.596 175.183 175.800 -0.035 0.000 1.127 392 F CA -0.578 57.431 58.000 0.013 0.000 0.998 392 F CB 0.610 39.667 39.000 0.094 0.000 1.237 392 F HN 0.456 nan 8.300 nan 0.000 0.439 393 D N 7.135 127.284 120.400 -0.418 0.000 2.443 393 D HA 0.275 4.913 4.640 -0.002 0.000 0.221 393 D C -0.106 175.986 176.300 -0.348 0.000 1.097 393 D CA -0.113 53.716 54.000 -0.285 0.000 0.865 393 D CB 0.616 41.279 40.800 -0.229 0.000 1.034 393 D HN 0.456 nan 8.370 nan 0.000 0.511 394 I N 4.341 124.788 120.570 -0.206 0.000 2.452 394 I HA 0.039 4.207 4.170 -0.002 0.000 0.287 394 I C 1.672 177.791 176.117 0.003 0.000 1.079 394 I CA -0.144 61.029 61.300 -0.213 0.000 1.387 394 I CB 1.021 38.965 38.000 -0.092 0.000 1.404 394 I HN 0.175 nan 8.210 nan 0.000 0.522 395 K N 4.077 124.545 120.400 0.113 0.000 2.286 395 K HA 0.263 4.582 4.320 -0.002 0.000 0.203 395 K C 0.488 177.228 176.600 0.234 0.000 1.078 395 K CA 0.589 56.995 56.287 0.198 0.000 0.957 395 K CB 0.245 32.933 32.500 0.314 0.000 1.018 395 K HN 0.556 nan 8.250 nan 0.000 0.484 396 N N 0.003 118.916 118.700 0.355 0.000 3.091 396 N HA 0.157 4.895 4.740 -0.002 0.000 0.329 396 N C 0.728 176.497 175.510 0.431 0.000 1.430 396 N CA -0.208 53.027 53.050 0.309 0.000 0.755 396 N CB 1.619 40.289 38.487 0.304 0.000 1.626 396 N HN -0.056 nan 8.380 nan 0.000 0.614 397 R N -0.930 119.664 120.500 0.157 0.000 2.275 397 R HA 0.068 4.407 4.340 -0.002 0.000 0.199 397 R C 0.988 177.236 176.300 -0.087 0.000 0.989 397 R CA 1.401 57.448 56.100 -0.089 0.000 1.016 397 R CB -0.287 29.657 30.300 -0.593 0.000 0.918 397 R HN 0.535 nan 8.270 nan 0.000 0.473 398 T N -3.073 111.584 114.554 0.171 0.000 2.978 398 T HA 0.202 4.550 4.350 -0.002 0.000 0.248 398 T C 0.512 175.473 174.700 0.435 0.000 1.018 398 T CA -0.165 62.056 62.100 0.203 0.000 1.026 398 T CB -0.044 68.776 68.868 -0.081 0.000 1.032 398 T HN 0.193 nan 8.240 nan 0.000 0.485 399 H N 0.866 120.324 119.070 0.647 0.000 2.572 399 H HA 0.771 5.326 4.556 -0.002 0.000 0.359 399 H C -0.977 174.729 175.328 0.630 0.000 1.134 399 H CA -0.809 55.706 56.048 0.778 0.000 1.187 399 H CB 2.163 32.270 29.762 0.575 0.000 1.597 399 H HN 0.440 nan 8.280 nan 0.000 0.524 400 A N 2.293 125.411 122.820 0.497 0.000 2.547 400 A HA 0.300 4.619 4.320 -0.002 0.000 0.297 400 A C -1.713 175.703 177.584 -0.280 0.000 1.056 400 A CA -0.653 51.222 52.037 -0.271 0.000 0.688 400 A CB 1.879 20.099 19.000 -1.300 0.000 1.282 400 A HN 0.881 nan 8.150 nan 0.000 0.400 401 H N 2.063 120.682 119.070 -0.753 0.000 2.589 401 H HA 0.602 5.157 4.556 -0.002 0.000 0.335 401 H C -1.911 173.092 175.328 -0.541 0.000 1.019 401 H CA -0.508 54.998 56.048 -0.904 0.000 1.213 401 H CB 1.074 29.944 29.762 -1.487 0.000 1.472 401 H HN 0.611 nan 8.280 nan 0.000 0.508 402 F N 3.819 123.425 119.950 -0.574 0.000 2.399 402 F HA 0.435 4.961 4.527 -0.002 0.000 0.334 402 F C -0.877 174.638 175.800 -0.475 0.000 1.097 402 F CA -0.128 57.665 58.000 -0.345 0.000 1.076 402 F CB 1.376 40.511 39.000 0.225 0.000 1.162 402 F HN 0.423 nan 8.300 nan 0.000 0.495 403 S N 3.837 118.735 115.700 -1.336 0.000 2.569 403 S HA 0.445 4.914 4.470 -0.002 0.000 0.280 403 S C -2.153 171.886 174.600 -0.934 0.000 1.111 403 S CA -0.640 57.028 58.200 -0.888 0.000 0.887 403 S CB 1.740 64.549 63.200 -0.650 0.000 1.095 403 S HN 0.738 nan 8.310 nan 0.000 0.476 404 W N 3.574 124.450 121.300 -0.707 0.000 2.587 404 W HA 0.465 5.124 4.660 -0.002 0.000 0.324 404 W C -1.247 174.984 176.519 -0.480 0.000 1.008 404 W CA -0.699 56.252 57.345 -0.658 0.000 1.265 404 W CB 0.786 29.765 29.460 -0.802 0.000 1.328 404 W HN 0.732 nan 8.180 nan 0.000 0.432 405 N N 6.120 124.345 118.700 -0.791 0.000 2.439 405 N HA 0.311 5.049 4.740 -0.002 0.000 0.249 405 N C -0.143 174.892 175.510 -0.792 0.000 1.003 405 N CA -0.197 52.445 53.050 -0.679 0.000 0.942 405 N CB 0.858 39.068 38.487 -0.460 0.000 1.115 405 N HN 0.538 nan 8.380 nan 0.000 0.505 406 R N 2.354 122.369 120.500 -0.810 0.000 2.679 406 R HA 0.066 4.405 4.340 -0.002 0.000 0.269 406 R C 0.951 177.143 176.300 -0.180 0.000 1.076 406 R CA -0.468 55.237 56.100 -0.658 0.000 1.160 406 R CB 0.497 30.459 30.300 -0.564 0.000 1.054 406 R HN 0.580 nan 8.270 nan 0.000 0.507 407 N N 1.288 119.917 118.700 -0.120 0.000 2.270 407 N HA -0.120 4.618 4.740 -0.002 0.000 0.181 407 N C 1.296 176.840 175.510 0.056 0.000 1.016 407 N CA 1.219 54.191 53.050 -0.129 0.000 0.870 407 N CB 0.139 38.560 38.487 -0.109 0.000 0.979 407 N HN 0.452 nan 8.380 nan 0.000 0.431 408 Q N 0.325 120.148 119.800 0.038 0.000 2.230 408 Q HA 0.026 4.364 4.340 -0.002 0.000 0.202 408 Q C -0.040 175.995 176.000 0.058 0.000 0.963 408 Q CA 0.710 56.545 55.803 0.054 0.000 0.866 408 Q CB 0.044 28.802 28.738 0.033 0.000 0.931 408 Q HN 0.344 nan 8.270 nan 0.000 0.452 409 D N -0.009 120.412 120.400 0.035 0.000 2.411 409 D HA 0.298 4.937 4.640 -0.002 0.000 0.251 409 D C 0.431 176.735 176.300 0.007 0.000 1.201 409 D CA 0.084 54.083 54.000 -0.002 0.000 0.996 409 D CB 0.218 40.978 40.800 -0.066 0.000 1.101 409 D HN 0.171 nan 8.370 nan 0.000 0.504 410 G N -0.935 107.829 108.800 -0.060 0.000 2.537 410 G HA2 0.271 4.230 3.960 -0.002 0.000 0.273 410 G HA3 0.271 4.230 3.960 -0.002 0.000 0.273 410 G C 1.216 175.970 174.900 -0.242 0.000 1.189 410 G CA -0.608 44.416 45.100 -0.127 0.000 0.881 410 G HN 0.256 nan 8.290 nan 0.000 0.535 411 V N 0.993 120.691 119.914 -0.360 0.000 2.428 411 V HA -0.264 3.854 4.120 -0.002 0.000 0.255 411 V C 2.814 178.784 176.094 -0.206 0.000 1.080 411 V CA 2.679 64.747 62.300 -0.387 0.000 1.083 411 V CB -0.566 31.081 31.823 -0.293 0.000 0.665 411 V HN 0.839 nan 8.190 nan 0.000 0.461 412 A N -1.267 121.463 122.820 -0.150 0.000 2.387 412 A HA 0.326 4.645 4.320 -0.002 0.000 0.234 412 A C 0.716 178.242 177.584 -0.097 0.000 1.253 412 A CA -0.014 51.958 52.037 -0.108 0.000 0.894 412 A CB 0.182 19.133 19.000 -0.081 0.000 0.963 412 A HN 0.280 nan 8.150 nan 0.000 0.508 413 V N 2.184 122.032 119.914 -0.110 0.000 2.372 413 V HA 0.092 4.210 4.120 -0.002 0.000 0.261 413 V C -0.161 175.856 176.094 -0.130 0.000 1.055 413 V CA -0.319 61.925 62.300 -0.094 0.000 0.930 413 V CB 0.317 32.093 31.823 -0.078 0.000 1.031 413 V HN 0.483 nan 8.190 nan 0.000 0.479 414 E N 3.846 123.983 120.200 -0.105 0.000 1.932 414 E HA 0.276 4.625 4.350 -0.002 0.000 0.275 414 E C 1.071 177.622 176.600 -0.081 0.000 1.159 414 E CA -0.037 56.284 56.400 -0.132 0.000 0.905 414 E CB 1.006 30.651 29.700 -0.091 0.000 1.059 414 E HN 0.806 nan 8.360 nan 0.000 0.400 415 A N 3.674 126.420 122.820 -0.123 0.000 2.248 415 A HA -0.097 4.221 4.320 -0.002 0.000 0.210 415 A C 0.581 178.248 177.584 0.139 0.000 1.174 415 A CA 0.792 52.835 52.037 0.011 0.000 0.750 415 A CB 0.125 19.081 19.000 -0.074 0.000 0.780 415 A HN 0.521 nan 8.150 nan 0.000 0.478 416 D N -1.857 118.573 120.400 0.050 0.000 2.717 416 D HA 0.467 5.106 4.640 -0.002 0.000 0.223 416 D C -1.548 174.747 176.300 -0.008 0.000 1.240 416 D CA 0.275 54.254 54.000 -0.034 0.000 0.801 416 D CB 1.669 42.341 40.800 -0.213 0.000 1.556 416 D HN 0.038 nan 8.370 nan 0.000 0.462 417 S N 1.430 117.154 115.700 0.041 0.000 2.535 417 S HA 0.759 5.227 4.470 -0.002 0.000 0.272 417 S C -2.051 172.642 174.600 0.156 0.000 1.149 417 S CA -0.413 57.840 58.200 0.090 0.000 0.888 417 S CB 1.189 64.492 63.200 0.172 0.000 1.110 417 S HN 0.298 nan 8.310 nan 0.000 0.463 418 V N 2.901 122.926 119.914 0.184 0.000 3.000 418 V HA 0.530 4.649 4.120 -0.002 0.000 0.300 418 V C -1.524 174.638 176.094 0.113 0.000 1.251 418 V CA -0.719 61.670 62.300 0.148 0.000 0.972 418 V CB 1.917 33.800 31.823 0.099 0.000 1.065 418 V HN 0.954 nan 8.190 nan 0.000 0.431 419 W N 2.641 123.963 121.300 0.036 0.000 2.417 419 W HA 0.738 5.397 4.660 -0.003 0.000 0.317 419 W C -0.548 175.784 176.519 -0.312 0.000 1.121 419 W CA -0.245 57.091 57.345 -0.015 0.000 1.208 419 W CB 1.328 30.728 29.460 -0.099 0.000 1.253 419 W HN 0.376 nan 8.180 nan 0.000 0.533 420 F N 3.392 123.363 119.950 0.036 0.000 2.420 420 F HA 0.421 4.946 4.527 -0.002 0.000 0.342 420 F C -0.429 175.521 175.800 0.249 0.000 1.113 420 F CA -0.768 57.284 58.000 0.086 0.000 1.059 420 F CB 0.571 39.717 39.000 0.242 0.000 1.128 420 F HN -0.044 nan 8.300 nan 0.000 0.475 421 F N 2.750 123.007 119.950 0.512 0.000 2.411 421 F HA 0.222 4.748 4.527 -0.002 0.000 0.352 421 F C 0.595 176.637 175.800 0.404 0.000 1.123 421 F CA -1.663 56.608 58.000 0.451 0.000 1.044 421 F CB 0.575 39.748 39.000 0.289 0.000 1.135 421 F HN 0.380 nan 8.300 nan 0.000 0.461 422 N N 3.655 122.659 118.700 0.507 0.000 2.374 422 N HA -0.100 4.638 4.740 -0.002 0.000 0.269 422 N C 1.210 176.818 175.510 0.162 0.000 1.310 422 N CA 0.046 53.123 53.050 0.045 0.000 0.877 422 N CB 0.570 38.915 38.487 -0.237 0.000 1.096 422 N HN 0.478 nan 8.380 nan 0.000 0.484 423 R N 2.121 122.697 120.500 0.126 0.000 2.303 423 R HA -0.183 4.155 4.340 -0.002 0.000 0.225 423 R C 1.113 177.439 176.300 0.044 0.000 1.114 423 R CA 1.110 57.266 56.100 0.093 0.000 1.007 423 R CB -0.710 29.642 30.300 0.088 0.000 0.861 423 R HN 0.732 nan 8.270 nan 0.000 0.471 424 H N -2.305 116.721 119.070 -0.074 0.000 2.615 424 H HA 0.027 4.581 4.556 -0.002 0.000 0.275 424 H C 0.456 175.592 175.328 -0.321 0.000 0.981 424 H CA 0.623 56.520 56.048 -0.252 0.000 1.252 424 H CB 0.257 29.784 29.762 -0.392 0.000 1.447 424 H HN 0.057 nan 8.280 nan 0.000 0.498 425 W N -0.814 120.479 121.300 -0.012 0.000 2.818 425 W HA 0.328 4.987 4.660 -0.002 0.000 0.403 425 W C -0.911 175.713 176.519 0.174 0.000 0.991 425 W CA -0.382 56.967 57.345 0.007 0.000 1.925 425 W CB 0.389 29.886 29.460 0.061 0.000 1.166 425 W HN 0.082 nan 8.180 nan 0.000 0.605 426 Y N 0.455 120.824 120.300 0.116 0.000 3.172 426 Y HA 0.225 4.774 4.550 -0.002 0.000 0.219 426 Y C -2.362 173.574 175.900 0.060 0.000 0.813 426 Y CA -2.665 55.473 58.100 0.063 0.000 1.126 426 Y CB 0.001 38.510 38.460 0.082 0.000 1.200 426 Y HN -0.182 nan 8.280 nan 0.000 0.598 427 P HA -0.084 nan 4.420 nan 0.000 0.240 427 P C 0.506 177.703 177.300 -0.172 0.000 1.186 427 P CA 1.147 64.180 63.100 -0.111 0.000 0.755 427 P CB -0.354 31.282 31.700 -0.106 0.000 0.870 428 V N -2.909 116.764 119.914 -0.402 0.000 2.843 428 V HA 0.138 4.257 4.120 -0.002 0.000 0.305 428 V C 0.571 176.640 176.094 -0.043 0.000 1.065 428 V CA -0.817 61.287 62.300 -0.327 0.000 1.116 428 V CB 0.363 31.829 31.823 -0.595 0.000 0.968 428 V HN -0.048 nan 8.190 nan 0.000 0.487 429 D N 2.880 123.284 120.400 0.007 0.000 2.502 429 D HA -0.062 4.576 4.640 -0.002 0.000 0.249 429 D C 0.314 176.749 176.300 0.225 0.000 1.188 429 D CA 0.455 54.507 54.000 0.088 0.000 0.890 429 D CB 1.058 41.885 40.800 0.045 0.000 1.140 429 D HN 0.777 nan 8.370 nan 0.000 0.505 430 D N 1.357 121.854 120.400 0.162 0.000 2.255 430 D HA -0.075 4.564 4.640 -0.002 0.000 0.224 430 D C 0.239 176.522 176.300 -0.028 0.000 0.997 430 D CA 0.408 54.416 54.000 0.013 0.000 0.906 430 D CB -0.374 40.339 40.800 -0.145 0.000 1.047 430 D HN 0.355 nan 8.370 nan 0.000 0.458 431 S N 1.046 116.720 115.700 -0.043 0.000 4.357 431 S HA -0.091 4.377 4.470 -0.002 0.000 0.524 431 S C 0.322 174.922 174.600 0.001 0.000 1.014 431 S CA 0.404 58.585 58.200 -0.032 0.000 1.149 431 S CB -0.152 63.041 63.200 -0.011 0.000 0.837 431 S HN 0.158 nan 8.310 nan 0.000 0.497 432 T N 0.000 114.553 114.554 -0.001 0.000 3.816 432 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 432 T CA 0.000 62.122 62.100 0.036 0.000 1.349 432 T CB 0.000 68.898 68.868 0.050 0.000 0.612 432 T HN 0.000 nan 8.240 nan 0.000 0.658