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 3cur_1_H DATA FIRST_RESID 5 DATA SEQUENCE KPTPQSTFTG PIVVDPITRI EGHLRIMVEV ENGKVKDAWS SSQLFRGLEI DATA SEQUENCE ILKGRDPRDA QHFTQRACGM CTYVHALASS RCVDDAVKVS IPANARMMRN DATA SEQUENCE LVMASQYLHD HLVHFYHMHA LDWVDVTAAL KADPNKAAKL AASIAPARPG DATA SEQUENCE NSAKALKAVQ DKLKAFVESG QLGIFTNAYF LGGHKAYYLP PEVDLIATAH DATA SEQUENCE YLEALHMQVK AASAMAILGG KNPHTQFTVV GGCSNYQGLT KDPLANYLAL DATA SEQUENCE SKEVcQFVNE CYIPDLLAVA GFYKDWGGIG GTSNYLAFGE FATDDSSPEK DATA SEQUENCE HLATSQFPSG VITGRDLGKV DNVDLGAIYE DVKYSWYAPG GDGKHPYDGV DATA SEQUENCE TDPKYTKLDD KDHYSWMKAP RYKGKAMEVG PLARTFIAYA KGQPDFKKVV DATA SEQUENCE DMVLGKLSVP ATALHSTLGR TAARGIETAI VcANMEKWIK EMADSGAKDN DATA SEQUENCE TLCAKWEMPE ESKGVGLADA PRGALSHWIR IKGKKIDNFQ LVVPSTWNLG DATA SEQUENCE PRGAQGDKSP VEEALIGTPI ADPKRPVEIL RTVHAFDPCI ACGVH 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.572 176.600 -0.046 0.000 0.988 5 K CA 0.000 56.220 56.287 -0.112 0.000 0.838 5 K CB 0.000 nan 32.500 nan 0.000 1.064 6 P HA 0.382 nan 4.420 nan 0.000 0.302 6 P C -0.214 177.103 177.300 0.028 0.000 1.301 6 P CA -0.101 62.998 63.100 -0.001 0.000 0.745 6 P CB -0.371 31.337 31.700 0.014 0.000 1.331 7 T N 2.254 116.853 114.554 0.075 0.000 2.817 7 T HA 0.206 4.649 4.350 0.155 0.000 0.295 7 T C -2.112 172.684 174.700 0.159 0.000 0.958 7 T CA -0.461 61.739 62.100 0.168 0.000 1.157 7 T CB -0.517 68.427 68.868 0.127 0.000 0.898 7 T HN 0.339 nan 8.240 nan 0.000 0.536 8 P HA 0.128 nan 4.420 nan 0.000 0.265 8 P C -0.489 176.908 177.300 0.163 0.000 1.193 8 P CA -0.064 63.151 63.100 0.191 0.000 0.765 8 P CB 0.458 32.314 31.700 0.261 0.000 0.823 9 Q N 1.504 121.373 119.800 0.115 0.000 2.281 9 Q HA 0.390 4.824 4.340 0.155 0.000 0.263 9 Q C -0.538 175.513 176.000 0.085 0.000 0.989 9 Q CA -0.537 55.326 55.803 0.098 0.000 0.852 9 Q CB 1.755 30.538 28.738 0.076 0.000 1.337 9 Q HN 0.570 nan 8.270 nan 0.000 0.418 10 S N 1.195 116.951 115.700 0.093 0.000 2.632 10 S HA 0.308 4.871 4.470 0.155 0.000 0.267 10 S C 0.870 175.534 174.600 0.106 0.000 1.193 10 S CA 0.418 58.675 58.200 0.095 0.000 1.003 10 S CB 1.007 64.271 63.200 0.107 0.000 1.073 10 S HN 0.778 nan 8.310 nan 0.000 0.553 11 T N -2.426 112.197 114.554 0.115 0.000 3.092 11 T HA 0.266 4.709 4.350 0.155 0.000 0.258 11 T C 0.068 174.835 174.700 0.111 0.000 1.031 11 T CA -0.507 61.647 62.100 0.089 0.000 0.925 11 T CB -0.770 68.133 68.868 0.058 0.000 1.036 11 T HN 0.459 nan 8.240 nan 0.000 0.544 12 F N 3.712 123.671 119.950 0.015 0.000 2.593 12 F HA 0.323 4.942 4.527 0.155 0.000 0.393 12 F C -0.040 175.771 175.800 0.017 0.000 1.037 12 F CA 0.392 58.401 58.000 0.014 0.000 1.195 12 F CB 0.203 39.213 39.000 0.015 0.000 1.034 12 F HN 0.018 nan 8.300 nan 0.000 0.552 13 T N 5.125 119.254 114.554 -0.708 0.000 2.812 13 T HA 0.744 5.187 4.350 0.155 0.000 0.282 13 T C -0.031 174.078 174.700 -0.985 0.000 0.990 13 T CA -0.125 61.607 62.100 -0.614 0.000 0.960 13 T CB 1.082 69.781 68.868 -0.283 0.000 0.948 13 T HN 1.086 nan 8.240 nan 0.000 0.438 14 G N 3.974 112.363 108.800 -0.684 0.000 2.356 14 G HA2 0.377 4.430 3.960 0.155 0.000 0.300 14 G HA3 0.377 4.430 3.960 0.155 0.000 0.300 14 G C -3.469 171.456 174.900 0.043 0.000 1.331 14 G CA -0.988 43.889 45.100 -0.372 0.000 0.905 14 G HN 0.500 nan 8.290 nan 0.000 0.587 15 P HA 0.634 nan 4.420 nan 0.000 0.282 15 P C -0.583 176.882 177.300 0.276 0.000 1.249 15 P CA -0.294 62.916 63.100 0.183 0.000 0.806 15 P CB 1.418 33.170 31.700 0.088 0.000 0.984 16 I N 1.539 122.236 120.570 0.212 0.000 2.498 16 I HA 0.343 4.606 4.170 0.155 0.000 0.290 16 I C -0.430 175.751 176.117 0.108 0.000 1.032 16 I CA -1.148 60.233 61.300 0.136 0.000 1.073 16 I CB 2.451 40.503 38.000 0.086 0.000 1.251 16 I HN -0.021 nan 8.210 nan 0.000 0.426 17 V N 6.632 126.596 119.914 0.084 0.000 2.495 17 V HA 0.447 4.660 4.120 0.155 0.000 0.298 17 V C -0.300 175.849 176.094 0.091 0.000 1.031 17 V CA -0.689 61.663 62.300 0.086 0.000 0.871 17 V CB 2.238 34.103 31.823 0.071 0.000 0.988 17 V HN 0.410 nan 8.190 nan 0.000 0.432 18 V N 3.515 123.492 119.914 0.105 0.000 2.349 18 V HA 0.594 4.807 4.120 0.155 0.000 0.284 18 V C -0.935 175.232 176.094 0.121 0.000 1.014 18 V CA -0.273 62.097 62.300 0.116 0.000 0.826 18 V CB 1.416 33.312 31.823 0.121 0.000 1.009 18 V HN 0.936 nan 8.190 nan 0.000 0.431 19 D N 5.368 125.840 120.400 0.120 0.000 2.613 19 D HA 0.466 5.199 4.640 0.155 0.000 0.230 19 D C -2.393 173.977 176.300 0.117 0.000 1.365 19 D CA -0.670 53.407 54.000 0.129 0.000 0.976 19 D CB 2.656 43.536 40.800 0.134 0.000 1.415 19 D HN 0.425 nan 8.370 nan 0.000 0.589 20 P HA 0.401 nan 4.420 nan 0.000 0.277 20 P C -0.192 177.180 177.300 0.119 0.000 1.240 20 P CA -0.616 62.568 63.100 0.139 0.000 0.798 20 P CB 1.115 32.902 31.700 0.145 0.000 0.979 21 I N 2.772 123.418 120.570 0.126 0.000 2.363 21 I HA 0.055 4.318 4.170 0.155 0.000 0.292 21 I C 1.402 177.597 176.117 0.131 0.000 1.075 21 I CA 0.188 61.555 61.300 0.111 0.000 1.333 21 I CB 0.296 38.359 38.000 0.105 0.000 1.415 21 I HN 0.519 nan 8.210 nan 0.000 0.502 22 T N 3.457 118.090 114.554 0.132 0.000 2.862 22 T HA 0.438 4.881 4.350 0.155 0.000 0.276 22 T C 0.754 175.581 174.700 0.212 0.000 0.974 22 T CA -0.725 61.449 62.100 0.123 0.000 0.966 22 T CB 0.928 69.833 68.868 0.061 0.000 1.072 22 T HN 0.630 nan 8.240 nan 0.000 0.538 23 R N -0.144 120.416 120.500 0.100 0.000 3.422 23 R HA -0.135 4.298 4.340 0.155 0.000 0.267 23 R C -0.082 176.240 176.300 0.037 0.000 1.074 23 R CA 0.856 56.957 56.100 0.003 0.000 0.718 23 R CB -2.200 28.006 30.300 -0.156 0.000 1.157 23 R HN 0.805 nan 8.270 nan 0.000 0.440 24 I N -4.604 116.040 120.570 0.123 0.000 3.264 24 I HA 0.540 4.804 4.170 0.155 0.000 0.315 24 I C -0.060 176.110 176.117 0.088 0.000 1.154 24 I CA -1.255 60.136 61.300 0.152 0.000 0.962 24 I CB 1.918 40.036 38.000 0.198 0.000 1.265 24 I HN -0.234 nan 8.210 nan 0.000 0.463 25 E N 1.958 122.216 120.200 0.097 0.000 2.259 25 E HA 0.541 4.984 4.350 0.155 0.000 0.281 25 E C 0.147 176.750 176.600 0.006 0.000 1.037 25 E CA 1.111 57.543 56.400 0.053 0.000 0.854 25 E CB 0.910 30.664 29.700 0.091 0.000 1.051 25 E HN 1.017 nan 8.360 nan 0.000 0.409 26 G N 4.308 113.031 108.800 -0.128 0.000 2.660 26 G HA2 -0.169 3.884 3.960 0.155 0.000 0.247 26 G HA3 -0.169 3.884 3.960 0.155 0.000 0.247 26 G C -0.964 173.704 174.900 -0.388 0.000 1.328 26 G CA -0.574 44.372 45.100 -0.256 0.000 0.884 26 G HN 0.698 nan 8.290 nan 0.000 0.531 27 H N -0.424 118.731 119.070 0.141 0.000 2.673 27 H HA 0.567 5.212 4.556 0.149 0.000 0.293 27 H C -0.491 174.951 175.328 0.190 0.000 1.065 27 H CA -0.418 55.722 56.048 0.153 0.000 1.236 27 H CB 1.355 31.202 29.762 0.142 0.000 1.389 27 H HN 0.485 nan 8.280 nan 0.000 0.481 28 L N 3.239 124.605 121.223 0.240 0.000 2.346 28 L HA 0.423 4.856 4.340 0.155 0.000 0.276 28 L C -0.173 176.825 176.870 0.214 0.000 1.006 28 L CA -0.624 54.351 54.840 0.226 0.000 0.817 28 L CB 1.728 43.892 42.059 0.175 0.000 1.272 28 L HN 0.508 nan 8.230 nan 0.000 0.421 29 R N 5.588 126.224 120.500 0.227 0.000 2.437 29 R HA 0.609 5.042 4.340 0.155 0.000 0.310 29 R C -1.534 174.874 176.300 0.181 0.000 0.955 29 R CA -0.686 55.533 56.100 0.199 0.000 0.851 29 R CB 1.033 31.467 30.300 0.222 0.000 1.161 29 R HN 0.597 nan 8.270 nan 0.000 0.446 30 I N 5.550 126.210 120.570 0.150 0.000 2.377 30 I HA 0.329 4.592 4.170 0.155 0.000 0.293 30 I C -0.471 175.732 176.117 0.144 0.000 0.987 30 I CA -0.943 60.443 61.300 0.143 0.000 1.185 30 I CB 1.695 39.764 38.000 0.114 0.000 1.341 30 I HN 0.707 nan 8.210 nan 0.000 0.455 31 M N 7.284 126.991 119.600 0.178 0.000 2.321 31 M HA 0.585 5.158 4.480 0.155 0.000 0.315 31 M C -0.411 176.087 176.300 0.330 0.000 1.052 31 M CA -0.730 54.682 55.300 0.186 0.000 0.936 31 M CB 2.163 34.799 32.600 0.061 0.000 1.639 31 M HN 0.351 nan 8.290 nan 0.000 0.433 32 V N -1.299 118.775 119.914 0.267 0.000 2.876 32 V HA 0.747 4.960 4.120 0.155 0.000 0.312 32 V C -0.943 175.318 176.094 0.279 0.000 1.085 32 V CA -0.679 61.787 62.300 0.276 0.000 0.945 32 V CB 2.307 34.230 31.823 0.166 0.000 1.017 32 V HN 0.740 nan 8.190 nan 0.000 0.428 33 E N 2.164 122.538 120.200 0.289 0.000 2.156 33 E HA 0.629 5.072 4.350 0.155 0.000 0.279 33 E C -0.978 175.707 176.600 0.143 0.000 0.965 33 E CA -0.348 56.175 56.400 0.206 0.000 0.789 33 E CB 2.064 31.894 29.700 0.216 0.000 1.098 33 E HN 0.698 nan 8.360 nan 0.000 0.397 34 V N 2.498 122.498 119.914 0.144 0.000 2.581 34 V HA 0.382 4.595 4.120 0.155 0.000 0.303 34 V C 0.106 176.221 176.094 0.035 0.000 1.041 34 V CA -0.727 61.657 62.300 0.139 0.000 0.907 34 V CB 1.918 33.934 31.823 0.321 0.000 0.994 34 V HN 0.574 nan 8.190 nan 0.000 0.442 35 E N 3.349 123.567 120.200 0.029 0.000 2.241 35 E HA 0.339 4.782 4.350 0.155 0.000 0.263 35 E C -0.429 176.175 176.600 0.007 0.000 0.882 35 E CA -0.583 55.808 56.400 -0.014 0.000 0.769 35 E CB 0.863 30.557 29.700 -0.010 0.000 1.185 35 E HN 0.735 nan 8.360 nan 0.000 0.415 36 N N 3.115 121.810 118.700 -0.008 0.000 2.708 36 N HA -0.247 4.586 4.740 0.155 0.000 0.249 36 N C 0.581 176.127 175.510 0.060 0.000 1.097 36 N CA 1.550 54.611 53.050 0.019 0.000 0.710 36 N CB -1.302 37.191 38.487 0.011 0.000 1.032 36 N HN 0.963 nan 8.380 nan 0.000 0.551 37 G N -1.565 107.300 108.800 0.108 0.000 2.175 37 G HA2 -0.323 3.730 3.960 0.155 0.000 0.244 37 G HA3 -0.323 3.730 3.960 0.155 0.000 0.244 37 G C -0.051 174.914 174.900 0.108 0.000 0.982 37 G CA 0.704 45.888 45.100 0.140 0.000 0.641 37 G HN 0.499 nan 8.290 nan 0.000 0.527 38 K N 0.171 120.621 120.400 0.082 0.000 2.324 38 K HA 0.585 4.998 4.320 0.155 0.000 0.253 38 K C 0.225 176.862 176.600 0.063 0.000 0.932 38 K CA -0.936 55.386 56.287 0.058 0.000 0.799 38 K CB 2.864 35.380 32.500 0.026 0.000 1.154 38 K HN 0.010 nan 8.250 nan 0.000 0.425 39 V N 4.275 124.224 119.914 0.059 0.000 2.493 39 V HA -0.082 4.131 4.120 0.155 0.000 0.292 39 V C 1.246 177.352 176.094 0.019 0.000 1.016 39 V CA 0.689 63.022 62.300 0.055 0.000 1.097 39 V CB 0.152 32.006 31.823 0.052 0.000 0.947 39 V HN 0.821 nan 8.190 nan 0.000 0.479 40 K N 2.246 122.656 120.400 0.017 0.000 2.354 40 K HA 0.303 4.716 4.320 0.155 0.000 0.194 40 K C 0.119 176.679 176.600 -0.066 0.000 1.045 40 K CA -0.046 56.232 56.287 -0.015 0.000 1.026 40 K CB 0.768 33.266 32.500 -0.002 0.000 0.866 40 K HN 0.561 nan 8.250 nan 0.000 0.530 41 D N -0.359 119.989 120.400 -0.087 0.000 2.654 41 D HA 0.564 5.297 4.640 0.155 0.000 0.231 41 D C -1.876 174.213 176.300 -0.353 0.000 1.239 41 D CA -0.432 53.393 54.000 -0.291 0.000 0.790 41 D CB 2.485 43.102 40.800 -0.306 0.000 1.480 41 D HN 0.197 nan 8.370 nan 0.000 0.442 42 A N 1.462 123.853 122.820 -0.716 0.000 2.587 42 A HA 0.790 5.203 4.320 0.155 0.000 0.293 42 A C -1.772 175.346 177.584 -0.777 0.000 1.087 42 A CA -0.768 51.001 52.037 -0.445 0.000 0.692 42 A CB 1.846 20.730 19.000 -0.194 0.000 1.291 42 A HN 0.368 nan 8.150 nan 0.000 0.407 43 W N 0.724 121.924 121.300 -0.166 0.000 3.042 43 W HA 0.478 5.229 4.660 0.152 0.000 0.337 43 W C -0.268 176.202 176.519 -0.082 0.000 1.086 43 W CA -0.495 56.672 57.345 -0.296 0.000 1.236 43 W CB 2.318 31.416 29.460 -0.603 0.000 1.381 43 W HN 0.718 nan 8.180 nan 0.000 0.472 44 S N 2.338 118.196 115.700 0.262 0.000 2.423 44 S HA 0.322 4.885 4.470 0.155 0.000 0.317 44 S C -0.440 174.373 174.600 0.355 0.000 1.065 44 S CA -0.024 58.322 58.200 0.243 0.000 1.111 44 S CB 0.719 63.998 63.200 0.132 0.000 0.968 44 S HN 0.322 nan 8.310 nan 0.000 0.474 45 S N 4.419 120.305 115.700 0.310 0.000 2.532 45 S HA 0.453 5.016 4.470 0.155 0.000 0.318 45 S C -0.288 174.505 174.600 0.322 0.000 1.083 45 S CA -0.575 57.820 58.200 0.325 0.000 1.131 45 S CB 0.307 63.698 63.200 0.319 0.000 0.973 45 S HN 0.674 nan 8.310 nan 0.000 0.468 46 S N 4.167 120.061 115.700 0.323 0.000 2.528 46 S HA 0.231 4.794 4.470 0.155 0.000 0.277 46 S C 0.774 175.765 174.600 0.652 0.000 1.297 46 S CA -0.526 57.924 58.200 0.416 0.000 1.052 46 S CB 1.000 64.428 63.200 0.381 0.000 0.917 46 S HN 0.730 nan 8.310 nan 0.000 0.492 47 Q N 1.064 121.212 119.800 0.580 0.000 2.217 47 Q HA 0.311 4.745 4.340 0.155 0.000 0.217 47 Q C -0.702 175.568 176.000 0.451 0.000 0.844 47 Q CA -0.001 56.154 55.803 0.588 0.000 0.957 47 Q CB 0.449 29.423 28.738 0.394 0.000 1.127 47 Q HN 0.556 nan 8.270 nan 0.000 0.503 48 L N -0.052 121.392 121.223 0.369 0.000 2.436 48 L HA 0.568 5.001 4.340 0.155 0.000 0.268 48 L C -1.713 175.055 176.870 -0.171 0.000 0.974 48 L CA -0.850 54.015 54.840 0.043 0.000 0.826 48 L CB 1.760 43.886 42.059 0.111 0.000 1.291 48 L HN -0.108 nan 8.230 nan 0.000 0.406 49 F N 4.442 123.929 119.950 -0.773 0.000 2.495 49 F HA 0.620 5.306 4.527 0.266 0.000 0.327 49 F C 0.575 176.109 175.800 -0.444 0.000 1.103 49 F CA -0.239 57.289 58.000 -0.785 0.000 0.949 49 F CB 1.770 39.770 39.000 -1.666 0.000 1.142 49 F HN 0.627 nan 8.300 nan 0.000 0.457 50 R N 2.509 122.427 120.500 -0.971 0.000 2.243 50 R HA 0.322 4.755 4.340 0.155 0.000 0.193 50 R C 0.495 176.287 176.300 -0.846 0.000 0.933 50 R CA 0.309 56.014 56.100 -0.659 0.000 1.105 50 R CB 0.530 30.625 30.300 -0.342 0.000 1.169 50 R HN 0.933 nan 8.270 nan 0.000 0.599 51 G N 1.766 109.807 108.800 -1.266 0.000 2.325 51 G HA2 -0.198 3.855 3.960 0.155 0.000 0.248 51 G HA3 -0.198 3.855 3.960 0.155 0.000 0.248 51 G C 0.486 175.263 174.900 -0.205 0.000 1.108 51 G CA -0.048 44.597 45.100 -0.759 0.000 0.881 51 G HN 0.136 nan 8.290 nan 0.000 0.494 52 L N -0.768 120.363 121.223 -0.154 0.000 2.079 52 L HA -0.096 4.337 4.340 0.155 0.000 0.210 52 L C 2.741 179.590 176.870 -0.034 0.000 1.081 52 L CA 2.125 56.930 54.840 -0.058 0.000 0.752 52 L CB -0.409 41.622 42.059 -0.047 0.000 0.896 52 L HN 0.496 nan 8.230 nan 0.000 0.433 53 E N 0.504 120.738 120.200 0.056 0.000 2.077 53 E HA -0.194 4.249 4.350 0.155 0.000 0.193 53 E C 2.273 178.917 176.600 0.073 0.000 0.989 53 E CA 1.169 57.630 56.400 0.102 0.000 0.800 53 E CB -0.114 29.704 29.700 0.196 0.000 0.746 53 E HN 0.474 nan 8.360 nan 0.000 0.452 54 I N 0.847 121.474 120.570 0.095 0.000 2.179 54 I HA -0.275 3.988 4.170 0.155 0.000 0.242 54 I C 2.319 178.443 176.117 0.012 0.000 1.088 54 I CA 1.098 62.451 61.300 0.087 0.000 1.357 54 I CB -0.263 37.828 38.000 0.151 0.000 1.051 54 I HN 0.099 nan 8.210 nan 0.000 0.409 55 I N 0.510 121.066 120.570 -0.025 0.000 2.335 55 I HA -0.296 3.967 4.170 0.155 0.000 0.251 55 I C 2.332 178.310 176.117 -0.232 0.000 1.129 55 I CA 1.428 62.675 61.300 -0.087 0.000 1.402 55 I CB -0.200 37.774 38.000 -0.044 0.000 1.069 55 I HN 0.234 nan 8.210 nan 0.000 0.424 56 L N 0.325 121.395 121.223 -0.256 0.000 2.291 56 L HA -0.089 4.344 4.340 0.155 0.000 0.214 56 L C 1.301 178.048 176.870 -0.205 0.000 1.120 56 L CA 0.290 54.905 54.840 -0.375 0.000 0.799 56 L CB -0.325 41.497 42.059 -0.395 0.000 0.925 56 L HN 0.110 nan 8.230 nan 0.000 0.446 57 K N 0.434 120.780 120.400 -0.091 0.000 2.484 57 K HA 0.103 4.516 4.320 0.155 0.000 0.280 57 K C 1.094 177.666 176.600 -0.047 0.000 1.013 57 K CA 0.971 57.241 56.287 -0.029 0.000 1.029 57 K CB 0.258 32.763 32.500 0.008 0.000 0.902 57 K HN 0.214 nan 8.250 nan 0.000 0.481 58 G N 3.210 111.996 108.800 -0.023 0.000 2.176 58 G HA2 -0.288 3.765 3.960 0.155 0.000 0.253 58 G HA3 -0.288 3.765 3.960 0.155 0.000 0.253 58 G C 0.077 174.957 174.900 -0.035 0.000 0.979 58 G CA 0.228 45.317 45.100 -0.018 0.000 0.641 58 G HN 0.627 nan 8.290 nan 0.000 0.530 59 R N 0.253 120.707 120.500 -0.078 0.000 2.549 59 R HA 0.434 4.867 4.340 0.155 0.000 0.259 59 R C -0.351 175.925 176.300 -0.039 0.000 1.095 59 R CA -0.618 55.424 56.100 -0.096 0.000 1.148 59 R CB 0.409 30.561 30.300 -0.247 0.000 1.181 59 R HN 0.169 nan 8.270 nan 0.000 0.571 60 D N 1.390 121.785 120.400 -0.008 0.000 2.401 60 D HA 0.030 4.763 4.640 0.155 0.000 0.254 60 D C -1.656 174.667 176.300 0.039 0.000 1.192 60 D CA -1.906 52.119 54.000 0.042 0.000 0.885 60 D CB 1.225 42.070 40.800 0.075 0.000 1.147 60 D HN 0.119 nan 8.370 nan 0.000 0.478 61 P HA -0.130 nan 4.420 nan 0.000 0.218 61 P C 1.137 178.465 177.300 0.046 0.000 1.146 61 P CA 1.129 64.270 63.100 0.068 0.000 0.813 61 P CB 0.213 31.969 31.700 0.093 0.000 0.778 62 R N -0.659 119.890 120.500 0.083 0.000 2.120 62 R HA -0.113 4.320 4.340 0.155 0.000 0.234 62 R C 1.494 177.851 176.300 0.095 0.000 1.123 62 R CA 1.285 57.436 56.100 0.085 0.000 0.975 62 R CB -0.641 29.767 30.300 0.179 0.000 0.866 62 R HN 0.237 nan 8.270 nan 0.000 0.446 63 D N 0.447 120.926 120.400 0.133 0.000 2.269 63 D HA -0.025 4.708 4.640 0.155 0.000 0.208 63 D C 1.737 178.156 176.300 0.198 0.000 0.963 63 D CA 0.929 55.085 54.000 0.260 0.000 0.864 63 D CB -0.125 40.844 40.800 0.282 0.000 0.936 63 D HN 0.191 nan 8.370 nan 0.000 0.505 64 A N 1.567 124.372 122.820 -0.025 0.000 1.903 64 A HA -0.334 4.079 4.320 0.155 0.000 0.219 64 A C 2.158 179.654 177.584 -0.146 0.000 1.191 64 A CA 2.471 54.379 52.037 -0.216 0.000 0.638 64 A CB -0.937 17.844 19.000 -0.365 0.000 0.823 64 A HN 0.452 nan 8.150 nan 0.000 0.451 65 Q N -1.658 118.032 119.800 -0.183 0.000 2.170 65 Q HA -0.227 4.207 4.340 0.155 0.000 0.203 65 Q C 1.787 177.647 176.000 -0.233 0.000 0.976 65 Q CA 1.718 57.383 55.803 -0.229 0.000 0.858 65 Q CB -0.618 27.907 28.738 -0.356 0.000 0.907 65 Q HN 0.789 nan 8.270 nan 0.000 0.433 66 H N -0.623 118.455 119.070 0.012 0.000 2.403 66 H HA 0.004 4.652 4.556 0.154 0.000 0.298 66 H C 1.605 176.837 175.328 -0.159 0.000 1.059 66 H CA 1.080 57.082 56.048 -0.077 0.000 1.363 66 H CB -0.214 29.490 29.762 -0.095 0.000 1.410 66 H HN 0.296 nan 8.280 nan 0.000 0.528 67 F N 1.351 121.266 119.950 -0.058 0.000 2.084 67 F HA -0.165 4.438 4.527 0.127 0.000 0.296 67 F C 2.899 178.600 175.800 -0.165 0.000 1.111 67 F CA 1.777 59.703 58.000 -0.124 0.000 1.224 67 F CB -0.638 38.262 39.000 -0.166 0.000 0.991 67 F HN 0.185 nan 8.300 nan 0.000 0.471 68 T N -2.322 112.236 114.554 0.008 0.000 2.995 68 T HA -0.190 4.253 4.350 0.155 0.000 0.269 68 T C 1.817 176.503 174.700 -0.023 0.000 1.091 68 T CA 1.113 63.172 62.100 -0.069 0.000 1.128 68 T CB -0.533 68.317 68.868 -0.030 0.000 0.891 68 T HN 0.359 nan 8.240 nan 0.000 0.492 69 Q N 0.688 120.492 119.800 0.006 0.000 2.135 69 Q HA -0.096 4.337 4.340 0.155 0.000 0.204 69 Q C 1.949 177.911 176.000 -0.063 0.000 0.981 69 Q CA 1.143 56.965 55.803 0.031 0.000 0.856 69 Q CB -0.061 28.656 28.738 -0.035 0.000 0.902 69 Q HN 0.316 nan 8.270 nan 0.000 0.425 70 R N -0.118 120.263 120.500 -0.198 0.000 2.339 70 R HA 0.074 4.507 4.340 0.155 0.000 0.199 70 R C 1.627 177.916 176.300 -0.018 0.000 1.018 70 R CA 0.689 56.710 56.100 -0.132 0.000 1.036 70 R CB -0.594 29.608 30.300 -0.163 0.000 0.899 70 R HN 0.346 nan 8.270 nan 0.000 0.473 71 A N -0.678 122.089 122.820 -0.088 0.000 1.978 71 A HA -0.124 4.289 4.320 0.155 0.000 0.220 71 A C 0.866 178.474 177.584 0.040 0.000 1.170 71 A CA 1.288 53.245 52.037 -0.134 0.000 0.636 71 A CB -0.092 18.566 19.000 -0.569 0.000 0.810 71 A HN 0.409 nan 8.150 nan 0.000 0.448 72 C N -3.746 115.657 119.300 0.171 0.000 3.113 72 C HA 0.566 5.119 4.460 0.155 0.000 0.376 72 C C 1.154 176.340 174.990 0.328 0.000 1.077 72 C CA -0.209 58.955 59.018 0.244 0.000 1.253 72 C CB 0.989 28.898 27.740 0.282 0.000 1.637 72 C HN 0.543 nan 8.230 nan 0.000 0.535 73 G N 3.046 111.970 108.800 0.206 0.000 3.126 73 G HA2 0.112 4.165 3.960 0.155 0.000 0.224 73 G HA3 0.112 4.165 3.960 0.155 0.000 0.224 73 G C 0.949 175.863 174.900 0.024 0.000 1.142 73 G CA 0.574 45.680 45.100 0.010 0.000 0.759 73 G HN 0.780 nan 8.290 nan 0.000 0.550 74 M N 0.863 120.526 119.600 0.105 0.000 2.115 74 M HA 0.017 4.590 4.480 0.155 0.000 0.261 74 M C 1.634 178.026 176.300 0.153 0.000 1.079 74 M CA 1.188 56.563 55.300 0.125 0.000 1.143 74 M CB -0.027 32.652 32.600 0.133 0.000 1.332 74 M HN 0.212 nan 8.290 nan 0.000 0.421 75 C N 1.616 121.017 119.300 0.167 0.000 3.305 75 C HA 0.347 4.900 4.460 0.155 0.000 0.566 75 C C 1.046 176.155 174.990 0.198 0.000 1.178 75 C CA -1.120 57.994 59.018 0.160 0.000 1.317 75 C CB -2.559 25.252 27.740 0.118 0.000 1.634 75 C HN 0.474 nan 8.230 nan 0.000 0.643 76 T N -0.122 114.548 114.554 0.194 0.000 2.724 76 T HA 0.148 4.591 4.350 0.155 0.000 0.324 76 T C 0.627 175.526 174.700 0.331 0.000 1.071 76 T CA 1.644 63.903 62.100 0.266 0.000 1.061 76 T CB 0.097 69.044 68.868 0.132 0.000 0.990 76 T HN 1.386 nan 8.240 nan 0.000 0.543 77 Y N 0.632 121.058 120.300 0.211 0.000 2.818 77 Y HA -0.393 4.254 4.550 0.161 0.000 0.487 77 Y C 1.664 177.618 175.900 0.090 0.000 1.146 77 Y CA 3.530 61.728 58.100 0.164 0.000 2.839 77 Y CB -2.163 36.395 38.460 0.164 0.000 0.893 77 Y HN 0.490 nan 8.280 nan 0.000 0.545 78 V N -0.961 118.850 119.914 -0.171 0.000 2.332 78 V HA -0.282 3.932 4.120 0.155 0.000 0.248 78 V C 2.263 178.065 176.094 -0.488 0.000 1.055 78 V CA 2.613 64.647 62.300 -0.443 0.000 1.038 78 V CB -1.005 30.650 31.823 -0.280 0.000 0.651 78 V HN 0.695 nan 8.190 nan 0.000 0.450 79 H N 1.075 120.062 119.070 -0.138 0.000 2.357 79 H HA 0.091 4.775 4.556 0.213 0.000 0.301 79 H C 2.597 177.848 175.328 -0.128 0.000 1.082 79 H CA 1.847 57.851 56.048 -0.072 0.000 1.342 79 H CB -0.508 29.350 29.762 0.159 0.000 1.389 79 H HN 0.594 nan 8.280 nan 0.000 0.511 80 A N 1.494 124.298 122.820 -0.026 0.000 1.892 80 A HA -0.175 4.238 4.320 0.155 0.000 0.218 80 A C 2.527 179.951 177.584 -0.267 0.000 1.188 80 A CA 1.641 53.609 52.037 -0.115 0.000 0.631 80 A CB -0.859 18.125 19.000 -0.026 0.000 0.822 80 A HN 0.297 nan 8.150 nan 0.000 0.447 81 L N -0.303 120.621 121.223 -0.499 0.000 2.017 81 L HA -0.066 4.367 4.340 0.155 0.000 0.208 81 L C 2.658 179.271 176.870 -0.429 0.000 1.073 81 L CA 2.395 56.910 54.840 -0.542 0.000 0.745 81 L CB -0.901 40.637 42.059 -0.868 0.000 0.894 81 L HN 0.341 nan 8.230 nan 0.000 0.432 82 A N -1.740 120.772 122.820 -0.514 0.000 1.930 82 A HA -0.146 4.267 4.320 0.155 0.000 0.217 82 A C 2.397 179.730 177.584 -0.419 0.000 1.175 82 A CA 1.811 53.481 52.037 -0.610 0.000 0.627 82 A CB -0.845 17.533 19.000 -1.036 0.000 0.815 82 A HN 0.522 nan 8.150 nan 0.000 0.443 83 S N 0.019 115.601 115.700 -0.197 0.000 2.383 83 S HA -0.090 4.473 4.470 0.155 0.000 0.227 83 S C 2.297 176.875 174.600 -0.037 0.000 1.026 83 S CA 1.414 59.705 58.200 0.153 0.000 0.981 83 S CB -0.217 63.123 63.200 0.233 0.000 0.818 83 S HN 0.655 nan 8.310 nan 0.000 0.472 84 S N 1.408 117.010 115.700 -0.163 0.000 2.368 84 S HA -0.001 4.563 4.470 0.155 0.000 0.224 84 S C 1.894 176.363 174.600 -0.218 0.000 1.029 84 S CA 0.766 58.841 58.200 -0.208 0.000 0.988 84 S CB -0.161 62.891 63.200 -0.247 0.000 0.838 84 S HN 0.419 nan 8.310 nan 0.000 0.462 85 R N 0.263 120.621 120.500 -0.237 0.000 2.081 85 R HA -0.099 4.334 4.340 0.155 0.000 0.235 85 R C 2.727 178.893 176.300 -0.224 0.000 1.131 85 R CA 1.421 57.373 56.100 -0.246 0.000 0.960 85 R CB -0.870 29.244 30.300 -0.309 0.000 0.856 85 R HN 0.508 nan 8.270 nan 0.000 0.436 86 C N 0.348 119.525 119.300 -0.204 0.000 2.432 86 C HA -0.058 4.495 4.460 0.155 0.000 0.277 86 C C 2.595 177.516 174.990 -0.115 0.000 1.249 86 C CA 0.706 59.621 59.018 -0.172 0.000 1.725 86 C CB -0.701 26.968 27.740 -0.118 0.000 2.028 86 C HN 0.280 nan 8.230 nan 0.000 0.477 87 V N 1.477 121.332 119.914 -0.097 0.000 2.427 87 V HA -0.129 4.084 4.120 0.155 0.000 0.248 87 V C 2.315 178.284 176.094 -0.208 0.000 1.051 87 V CA 2.367 64.593 62.300 -0.123 0.000 1.048 87 V CB -0.803 30.938 31.823 -0.137 0.000 0.666 87 V HN 0.513 nan 8.190 nan 0.000 0.456 88 D N 0.166 120.422 120.400 -0.240 0.000 2.149 88 D HA -0.205 4.528 4.640 0.155 0.000 0.198 88 D C 1.908 178.116 176.300 -0.153 0.000 0.990 88 D CA 1.819 55.675 54.000 -0.241 0.000 0.839 88 D CB -0.219 40.450 40.800 -0.219 0.000 0.948 88 D HN 0.539 nan 8.370 nan 0.000 0.460 89 D N 0.244 120.565 120.400 -0.131 0.000 2.103 89 D HA -0.027 4.706 4.640 0.155 0.000 0.199 89 D C 1.993 178.262 176.300 -0.053 0.000 0.978 89 D CA 1.484 55.432 54.000 -0.088 0.000 0.829 89 D CB -0.088 40.651 40.800 -0.101 0.000 0.981 89 D HN 0.052 nan 8.370 nan 0.000 0.464 90 A N 0.196 122.986 122.820 -0.051 0.000 1.940 90 A HA -0.137 4.276 4.320 0.155 0.000 0.219 90 A C 2.343 179.925 177.584 -0.005 0.000 1.176 90 A CA 2.243 54.268 52.037 -0.020 0.000 0.631 90 A CB -0.937 18.058 19.000 -0.009 0.000 0.814 90 A HN 0.419 nan 8.150 nan 0.000 0.446 91 V N -4.987 114.913 119.914 -0.023 0.000 3.649 91 V HA 0.299 4.512 4.120 0.155 0.000 0.275 91 V C 0.594 176.719 176.094 0.052 0.000 1.281 91 V CA 0.873 63.201 62.300 0.047 0.000 1.143 91 V CB -0.796 31.069 31.823 0.069 0.000 0.892 91 V HN 0.403 nan 8.190 nan 0.000 0.441 92 K N -0.412 119.990 120.400 0.004 0.000 3.125 92 K HA -0.121 4.292 4.320 0.155 0.000 0.268 92 K C -0.455 176.158 176.600 0.022 0.000 1.078 92 K CA 1.042 57.335 56.287 0.010 0.000 0.775 92 K CB -2.244 30.272 32.500 0.026 0.000 1.253 92 K HN 0.611 nan 8.250 nan 0.000 0.486 93 V N 0.086 119.995 119.914 -0.007 0.000 2.532 93 V HA 0.593 4.807 4.120 0.155 0.000 0.295 93 V C -0.280 175.799 176.094 -0.025 0.000 1.041 93 V CA -0.259 62.046 62.300 0.008 0.000 0.926 93 V CB 1.986 33.817 31.823 0.012 0.000 0.992 93 V HN 0.314 nan 8.190 nan 0.000 0.457 94 S N 7.137 122.837 115.700 0.000 0.000 2.420 94 S HA 0.466 5.029 4.470 0.155 0.000 0.313 94 S C -0.117 174.479 174.600 -0.008 0.000 1.079 94 S CA -0.840 57.354 58.200 -0.010 0.000 1.104 94 S CB 0.062 63.264 63.200 0.003 0.000 0.969 94 S HN 0.788 nan 8.310 nan 0.000 0.471 95 I N 3.242 123.793 120.570 -0.031 0.000 2.813 95 I HA 0.411 4.674 4.170 0.155 0.000 0.287 95 I C -2.388 173.725 176.117 -0.007 0.000 1.196 95 I CA -1.694 59.589 61.300 -0.028 0.000 1.421 95 I CB -0.175 37.789 38.000 -0.060 0.000 1.365 95 I HN 0.319 nan 8.210 nan 0.000 0.591 96 P HA 0.121 nan 4.420 nan 0.000 0.272 96 P C 0.343 177.647 177.300 0.007 0.000 1.230 96 P CA -0.159 62.950 63.100 0.016 0.000 0.788 96 P CB 0.884 32.602 31.700 0.030 0.000 0.949 97 A N 2.184 125.012 122.820 0.013 0.000 1.892 97 A HA -0.273 4.140 4.320 0.155 0.000 0.218 97 A C 1.933 179.520 177.584 0.005 0.000 1.188 97 A CA 1.987 54.030 52.037 0.010 0.000 0.631 97 A CB -1.437 17.574 19.000 0.018 0.000 0.822 97 A HN 0.555 nan 8.150 nan 0.000 0.447 98 N N 0.388 119.095 118.700 0.011 0.000 2.137 98 N HA -0.166 4.667 4.740 0.155 0.000 0.190 98 N C 1.842 177.348 175.510 -0.006 0.000 1.017 98 N CA 1.683 54.736 53.050 0.005 0.000 0.859 98 N CB -0.599 37.897 38.487 0.015 0.000 1.002 98 N HN 0.525 nan 8.380 nan 0.000 0.428 99 A N 1.183 123.996 122.820 -0.011 0.000 1.930 99 A HA -0.111 4.302 4.320 0.155 0.000 0.217 99 A C 2.281 179.860 177.584 -0.008 0.000 1.175 99 A CA 1.213 53.240 52.037 -0.017 0.000 0.627 99 A CB -0.450 18.526 19.000 -0.040 0.000 0.815 99 A HN 0.257 nan 8.150 nan 0.000 0.443 100 R N -0.767 119.723 120.500 -0.017 0.000 2.081 100 R HA -0.107 4.326 4.340 0.155 0.000 0.235 100 R C 2.116 178.397 176.300 -0.031 0.000 1.131 100 R CA 1.905 57.991 56.100 -0.024 0.000 0.960 100 R CB -0.323 29.962 30.300 -0.025 0.000 0.856 100 R HN 0.548 nan 8.270 nan 0.000 0.436 101 M N -0.088 119.493 119.600 -0.031 0.000 2.099 101 M HA -0.176 4.397 4.480 0.155 0.000 0.262 101 M C 2.536 178.809 176.300 -0.045 0.000 1.067 101 M CA 1.772 57.041 55.300 -0.052 0.000 1.124 101 M CB -0.229 32.357 32.600 -0.024 0.000 1.353 101 M HN 0.268 nan 8.290 nan 0.000 0.410 102 M N 0.024 119.615 119.600 -0.014 0.000 2.086 102 M HA -0.205 4.368 4.480 0.155 0.000 0.261 102 M C 2.210 178.559 176.300 0.081 0.000 1.067 102 M CA 1.804 57.100 55.300 -0.008 0.000 1.116 102 M CB -0.112 32.505 32.600 0.028 0.000 1.348 102 M HN 0.112 nan 8.290 nan 0.000 0.407 103 R N 0.002 120.602 120.500 0.166 0.000 2.091 103 R HA -0.140 4.293 4.340 0.155 0.000 0.238 103 R C 1.705 178.126 176.300 0.202 0.000 1.136 103 R CA 1.694 57.959 56.100 0.275 0.000 0.959 103 R CB -0.580 29.812 30.300 0.155 0.000 0.856 103 R HN 0.473 nan 8.270 nan 0.000 0.437 104 N N 0.634 119.364 118.700 0.050 0.000 2.270 104 N HA -0.072 4.761 4.740 0.155 0.000 0.181 104 N C 1.779 177.292 175.510 0.004 0.000 1.016 104 N CA 0.834 53.883 53.050 -0.002 0.000 0.870 104 N CB -0.130 38.276 38.487 -0.135 0.000 0.979 104 N HN 0.164 nan 8.380 nan 0.000 0.431 105 L N 0.127 121.326 121.223 -0.040 0.000 2.093 105 L HA -0.088 4.345 4.340 0.155 0.000 0.208 105 L C 1.951 178.859 176.870 0.064 0.000 1.085 105 L CA 0.646 55.501 54.840 0.025 0.000 0.755 105 L CB -0.170 41.898 42.059 0.015 0.000 0.904 105 L HN -0.010 nan 8.230 nan 0.000 0.435 106 V N -0.697 119.180 119.914 -0.061 0.000 2.427 106 V HA -0.316 3.897 4.120 0.155 0.000 0.248 106 V C 2.391 178.482 176.094 -0.005 0.000 1.051 106 V CA 1.689 63.853 62.300 -0.227 0.000 1.048 106 V CB -0.348 31.052 31.823 -0.705 0.000 0.666 106 V HN 0.427 nan 8.190 nan 0.000 0.456 107 M N 1.051 120.807 119.600 0.261 0.000 2.108 107 M HA -0.106 4.467 4.480 0.155 0.000 0.261 107 M C 2.063 178.591 176.300 0.379 0.000 1.066 107 M CA 2.211 57.763 55.300 0.420 0.000 1.107 107 M CB -0.814 31.946 32.600 0.267 0.000 1.356 107 M HN 0.256 nan 8.290 nan 0.000 0.406 108 A N -1.101 121.908 122.820 0.314 0.000 1.883 108 A HA -0.164 4.249 4.320 0.155 0.000 0.217 108 A C 2.264 179.989 177.584 0.235 0.000 1.186 108 A CA 2.368 54.526 52.037 0.202 0.000 0.624 108 A CB -1.287 17.771 19.000 0.097 0.000 0.822 108 A HN 0.589 nan 8.150 nan 0.000 0.444 109 S N -0.648 115.178 115.700 0.210 0.000 2.383 109 S HA -0.220 4.343 4.470 0.155 0.000 0.229 109 S C 2.121 176.847 174.600 0.210 0.000 1.030 109 S CA 1.698 60.006 58.200 0.180 0.000 1.002 109 S CB -0.302 62.997 63.200 0.166 0.000 0.829 109 S HN 0.681 nan 8.310 nan 0.000 0.467 110 Q N 0.414 120.362 119.800 0.246 0.000 2.079 110 Q HA -0.098 4.336 4.340 0.155 0.000 0.200 110 Q C 1.613 177.781 176.000 0.280 0.000 0.974 110 Q CA 1.633 57.599 55.803 0.271 0.000 0.840 110 Q CB -0.643 28.292 28.738 0.327 0.000 0.898 110 Q HN 0.563 nan 8.270 nan 0.000 0.430 111 Y N 0.247 120.600 120.300 0.088 0.000 2.114 111 Y HA -0.233 4.410 4.550 0.155 0.000 0.282 111 Y C 2.036 177.881 175.900 -0.092 0.000 1.165 111 Y CA 1.528 59.573 58.100 -0.092 0.000 1.148 111 Y CB -0.401 38.098 38.460 0.066 0.000 0.972 111 Y HN 0.123 nan 8.280 nan 0.000 0.504 112 L N -1.476 119.898 121.223 0.252 0.000 2.005 112 L HA -0.266 4.167 4.340 0.155 0.000 0.207 112 L C 2.598 179.589 176.870 0.201 0.000 1.072 112 L CA 1.853 56.828 54.840 0.224 0.000 0.744 112 L CB -0.952 41.219 42.059 0.187 0.000 0.895 112 L HN 0.359 nan 8.230 nan 0.000 0.433 113 H N 0.171 119.310 119.070 0.115 0.000 2.290 113 H HA -0.235 4.413 4.556 0.154 0.000 0.298 113 H C 1.886 177.282 175.328 0.114 0.000 1.087 113 H CA 2.235 58.343 56.048 0.100 0.000 1.291 113 H CB 0.088 29.896 29.762 0.077 0.000 1.369 113 H HN 0.311 nan 8.280 nan 0.000 0.492 114 D N -0.328 120.166 120.400 0.156 0.000 2.097 114 D HA -0.146 4.587 4.640 0.155 0.000 0.197 114 D C 2.106 178.511 176.300 0.174 0.000 0.984 114 D CA 1.000 55.079 54.000 0.131 0.000 0.826 114 D CB -0.201 40.648 40.800 0.082 0.000 0.973 114 D HN 0.470 nan 8.370 nan 0.000 0.460 115 H N 0.224 119.365 119.070 0.119 0.000 2.423 115 H HA 0.027 4.676 4.556 0.154 0.000 0.297 115 H C 2.308 177.629 175.328 -0.012 0.000 1.075 115 H CA 0.338 56.466 56.048 0.134 0.000 1.342 115 H CB -0.437 29.472 29.762 0.246 0.000 1.395 115 H HN 0.204 nan 8.280 nan 0.000 0.530 116 L N -0.381 120.886 121.223 0.073 0.000 2.056 116 L HA -0.137 4.296 4.340 0.155 0.000 0.207 116 L C 2.419 179.285 176.870 -0.006 0.000 1.078 116 L CA 0.753 55.565 54.840 -0.046 0.000 0.749 116 L CB -0.266 41.839 42.059 0.076 0.000 0.901 116 L HN 0.108 nan 8.230 nan 0.000 0.433 117 V N -0.878 119.020 119.914 -0.027 0.000 2.307 117 V HA -0.325 3.888 4.120 0.155 0.000 0.245 117 V C 2.475 178.597 176.094 0.046 0.000 1.045 117 V CA 1.841 64.165 62.300 0.041 0.000 1.024 117 V CB -0.836 30.962 31.823 -0.041 0.000 0.651 117 V HN 0.538 nan 8.190 nan 0.000 0.449 118 H N -0.635 118.452 119.070 0.028 0.000 2.290 118 H HA -0.253 4.396 4.556 0.156 0.000 0.298 118 H C 2.320 177.658 175.328 0.016 0.000 1.087 118 H CA 2.594 58.666 56.048 0.040 0.000 1.291 118 H CB -0.254 29.562 29.762 0.089 0.000 1.369 118 H HN 0.398 nan 8.280 nan 0.000 0.492 119 F N 0.875 120.720 119.950 -0.175 0.000 2.046 119 F HA -0.286 4.334 4.527 0.154 0.000 0.297 119 F C 2.065 177.637 175.800 -0.380 0.000 1.123 119 F CA 1.850 59.669 58.000 -0.302 0.000 1.199 119 F CB -0.927 37.721 39.000 -0.586 0.000 0.972 119 F HN 0.108 nan 8.300 nan 0.000 0.474 120 Y N -0.671 119.373 120.300 -0.427 0.000 2.176 120 Y HA -0.107 4.535 4.550 0.154 0.000 0.291 120 Y C 2.582 178.193 175.900 -0.481 0.000 1.122 120 Y CA 2.255 60.014 58.100 -0.568 0.000 1.128 120 Y CB -0.972 37.051 38.460 -0.729 0.000 1.005 120 Y HN 0.202 nan 8.280 nan 0.000 0.509 121 H N -2.295 116.725 119.070 -0.083 0.000 2.592 121 H HA 0.090 4.738 4.556 0.154 0.000 0.265 121 H C 1.470 176.758 175.328 -0.067 0.000 0.955 121 H CA 0.574 56.555 56.048 -0.112 0.000 1.175 121 H CB 0.354 29.987 29.762 -0.215 0.000 1.433 121 H HN 0.200 nan 8.280 nan 0.000 0.537 122 M N -1.527 117.989 119.600 -0.140 0.000 2.925 122 M HA 0.063 4.636 4.480 0.155 0.000 0.249 122 M C 1.557 177.574 176.300 -0.473 0.000 1.439 122 M CA 1.100 56.211 55.300 -0.316 0.000 1.217 122 M CB -0.394 31.979 32.600 -0.379 0.000 1.245 122 M HN 0.350 nan 8.290 nan 0.000 0.552 123 H N 0.037 118.734 119.070 -0.621 0.000 2.439 123 H HA 0.247 4.898 4.556 0.157 0.000 0.299 123 H C 1.981 177.171 175.328 -0.230 0.000 1.033 123 H CA 0.798 56.578 56.048 -0.446 0.000 1.348 123 H CB 0.812 30.347 29.762 -0.379 0.000 1.449 123 H HN 0.301 nan 8.280 nan 0.000 0.544 124 A N 1.225 123.855 122.820 -0.316 0.000 1.940 124 A HA -0.149 4.264 4.320 0.155 0.000 0.219 124 A C 2.215 179.781 177.584 -0.031 0.000 1.176 124 A CA 1.066 52.929 52.037 -0.290 0.000 0.631 124 A CB -0.808 17.937 19.000 -0.424 0.000 0.814 124 A HN 0.416 nan 8.150 nan 0.000 0.446 125 L N -0.289 120.958 121.223 0.040 0.000 2.549 125 L HA -0.140 4.293 4.340 0.155 0.000 0.230 125 L C 1.158 178.149 176.870 0.201 0.000 1.162 125 L CA 0.728 55.668 54.840 0.167 0.000 0.834 125 L CB -0.530 41.696 42.059 0.278 0.000 0.947 125 L HN 0.317 nan 8.230 nan 0.000 0.452 126 D N -1.041 119.304 120.400 -0.091 0.000 2.317 126 D HA -0.116 4.617 4.640 0.155 0.000 0.211 126 D C 1.569 177.283 176.300 -0.978 0.000 0.966 126 D CA 1.063 54.772 54.000 -0.486 0.000 0.876 126 D CB 0.073 40.388 40.800 -0.808 0.000 0.927 126 D HN 0.428 nan 8.370 nan 0.000 0.519 127 W N -0.021 121.016 121.300 -0.439 0.000 2.904 127 W HA 0.224 4.976 4.660 0.154 0.000 0.265 127 W C 0.182 176.622 176.519 -0.132 0.000 1.138 127 W CA -0.157 56.816 57.345 -0.619 0.000 1.455 127 W CB 0.542 29.571 29.460 -0.718 0.000 0.924 127 W HN -0.369 nan 8.180 nan 0.000 0.619 128 V N 2.342 122.373 119.914 0.195 0.000 2.398 128 V HA 0.176 4.389 4.120 0.155 0.000 0.286 128 V C -0.649 175.320 176.094 -0.210 0.000 1.026 128 V CA -0.587 61.746 62.300 0.054 0.000 0.868 128 V CB 1.393 33.184 31.823 -0.053 0.000 0.982 128 V HN -0.143 nan 8.190 nan 0.000 0.443 129 D N 4.322 124.496 120.400 -0.377 0.000 2.456 129 D HA 0.221 4.954 4.640 0.155 0.000 0.219 129 D C 0.831 176.584 176.300 -0.912 0.000 1.126 129 D CA -0.151 53.254 54.000 -0.991 0.000 0.890 129 D CB 1.711 42.185 40.800 -0.544 0.000 1.025 129 D HN 0.212 nan 8.370 nan 0.000 0.511 130 V N 3.370 122.492 119.914 -1.321 0.000 2.343 130 V HA -0.241 3.972 4.120 0.155 0.000 0.247 130 V C 2.567 178.340 176.094 -0.535 0.000 1.051 130 V CA 2.406 64.216 62.300 -0.817 0.000 1.036 130 V CB -0.902 30.338 31.823 -0.972 0.000 0.654 130 V HN 0.747 nan 8.190 nan 0.000 0.451 131 T N -1.045 113.246 114.554 -0.438 0.000 2.915 131 T HA -0.078 4.365 4.350 0.155 0.000 0.269 131 T C 1.895 176.499 174.700 -0.159 0.000 1.071 131 T CA 1.238 63.230 62.100 -0.180 0.000 1.132 131 T CB -0.422 68.443 68.868 -0.005 0.000 0.878 131 T HN 0.463 nan 8.240 nan 0.000 0.479 132 A N 1.774 124.468 122.820 -0.210 0.000 2.019 132 A HA 0.366 4.779 4.320 0.155 0.000 0.219 132 A C 2.762 180.262 177.584 -0.140 0.000 1.164 132 A CA 1.481 53.428 52.037 -0.150 0.000 0.644 132 A CB -1.268 17.640 19.000 -0.153 0.000 0.805 132 A HN 0.732 nan 8.150 nan 0.000 0.449 133 A N -0.210 122.502 122.820 -0.181 0.000 2.076 133 A HA -0.066 4.347 4.320 0.155 0.000 0.220 133 A C 1.950 179.473 177.584 -0.101 0.000 1.160 133 A CA 1.440 53.389 52.037 -0.146 0.000 0.653 133 A CB -0.557 18.335 19.000 -0.179 0.000 0.801 133 A HN 0.511 nan 8.150 nan 0.000 0.455 134 L N -1.552 119.616 121.223 -0.091 0.000 2.478 134 L HA -0.051 4.382 4.340 0.155 0.000 0.223 134 L C 2.093 178.937 176.870 -0.043 0.000 1.140 134 L CA 0.914 55.720 54.840 -0.056 0.000 0.842 134 L CB -0.160 41.874 42.059 -0.042 0.000 0.953 134 L HN 0.305 nan 8.230 nan 0.000 0.452 135 K N 0.365 120.735 120.400 -0.050 0.000 2.361 135 K HA 0.183 4.596 4.320 0.155 0.000 0.196 135 K C 0.942 177.521 176.600 -0.035 0.000 1.039 135 K CA 0.043 56.308 56.287 -0.037 0.000 1.001 135 K CB 0.210 32.688 32.500 -0.036 0.000 0.795 135 K HN 0.169 nan 8.250 nan 0.000 0.495 136 A N 2.231 125.024 122.820 -0.045 0.000 2.477 136 A HA -0.006 4.407 4.320 0.155 0.000 0.246 136 A C -0.544 177.023 177.584 -0.028 0.000 1.078 136 A CA -0.235 51.778 52.037 -0.039 0.000 0.770 136 A CB 0.102 19.071 19.000 -0.051 0.000 1.011 136 A HN 0.181 nan 8.150 nan 0.000 0.494 137 D N 2.702 123.089 120.400 -0.020 0.000 2.343 137 D HA 0.317 5.050 4.640 0.155 0.000 0.255 137 D C -1.689 174.603 176.300 -0.015 0.000 1.187 137 D CA -1.497 52.494 54.000 -0.014 0.000 0.875 137 D CB 0.993 41.788 40.800 -0.009 0.000 1.136 137 D HN 0.159 nan 8.370 nan 0.000 0.469 138 P HA -0.096 nan 4.420 nan 0.000 0.220 138 P C 0.717 178.013 177.300 -0.007 0.000 1.148 138 P CA 0.804 63.896 63.100 -0.013 0.000 0.803 138 P CB 0.234 31.928 31.700 -0.011 0.000 0.782 139 N N -0.434 118.264 118.700 -0.004 0.000 2.207 139 N HA -0.058 4.776 4.740 0.155 0.000 0.182 139 N C 1.555 177.066 175.510 0.001 0.000 1.020 139 N CA 0.983 54.033 53.050 -0.001 0.000 0.858 139 N CB -0.228 38.260 38.487 0.000 0.000 0.991 139 N HN 0.199 nan 8.380 nan 0.000 0.427 140 K N 1.045 121.444 120.400 -0.001 0.000 2.147 140 K HA -0.015 4.398 4.320 0.155 0.000 0.205 140 K C 2.015 178.617 176.600 0.003 0.000 1.049 140 K CA 1.081 57.369 56.287 0.002 0.000 0.936 140 K CB 0.013 32.513 32.500 0.000 0.000 0.722 140 K HN 0.123 nan 8.250 nan 0.000 0.446 141 A N 0.984 123.802 122.820 -0.004 0.000 1.898 141 A HA 0.005 4.418 4.320 0.155 0.000 0.214 141 A C 2.304 179.889 177.584 0.002 0.000 1.183 141 A CA 1.405 53.438 52.037 -0.006 0.000 0.622 141 A CB -0.570 18.416 19.000 -0.022 0.000 0.824 141 A HN 0.301 nan 8.150 nan 0.000 0.444 142 A N 0.537 123.359 122.820 0.003 0.000 1.883 142 A HA -0.234 4.179 4.320 0.155 0.000 0.217 142 A C 2.117 179.710 177.584 0.014 0.000 1.186 142 A CA 2.332 54.375 52.037 0.010 0.000 0.624 142 A CB -0.555 18.450 19.000 0.009 0.000 0.822 142 A HN 0.605 nan 8.150 nan 0.000 0.444 143 K N -0.694 119.713 120.400 0.012 0.000 2.032 143 K HA -0.159 4.254 4.320 0.155 0.000 0.209 143 K C 1.868 178.479 176.600 0.019 0.000 1.048 143 K CA 1.770 58.065 56.287 0.013 0.000 0.927 143 K CB -0.399 32.107 32.500 0.011 0.000 0.712 143 K HN 0.297 nan 8.250 nan 0.000 0.441 144 L N 0.858 122.095 121.223 0.023 0.000 2.083 144 L HA -0.052 4.381 4.340 0.155 0.000 0.209 144 L C 2.233 179.127 176.870 0.039 0.000 1.083 144 L CA 1.970 56.831 54.840 0.036 0.000 0.752 144 L CB -0.627 41.460 42.059 0.046 0.000 0.899 144 L HN 0.326 nan 8.230 nan 0.000 0.433 145 A N -0.559 122.282 122.820 0.035 0.000 1.898 145 A HA -0.079 4.334 4.320 0.155 0.000 0.216 145 A C 2.454 180.060 177.584 0.038 0.000 1.181 145 A CA 1.521 53.586 52.037 0.047 0.000 0.620 145 A CB -1.095 17.937 19.000 0.052 0.000 0.819 145 A HN 0.536 nan 8.150 nan 0.000 0.442 146 A N 0.175 123.011 122.820 0.026 0.000 1.978 146 A HA -0.092 4.321 4.320 0.155 0.000 0.220 146 A C 2.331 179.921 177.584 0.010 0.000 1.170 146 A CA 2.207 54.253 52.037 0.016 0.000 0.636 146 A CB -0.721 18.285 19.000 0.011 0.000 0.810 146 A HN 1.078 nan 8.150 nan 0.000 0.448 147 S N -0.899 114.809 115.700 0.014 0.000 2.575 147 S HA 0.255 4.818 4.470 0.155 0.000 0.215 147 S C 1.068 175.671 174.600 0.005 0.000 0.966 147 S CA 0.427 58.631 58.200 0.006 0.000 0.911 147 S CB -0.508 62.697 63.200 0.009 0.000 0.780 147 S HN 0.928 nan 8.310 nan 0.000 0.514 148 I N -3.360 117.218 120.570 0.014 0.000 4.541 148 I HA 0.755 5.018 4.170 0.155 0.000 0.337 148 I C 0.049 176.168 176.117 0.004 0.000 1.338 148 I CA -0.681 60.626 61.300 0.012 0.000 1.244 148 I CB 0.699 38.725 38.000 0.043 0.000 1.417 148 I HN 0.267 nan 8.210 nan 0.000 0.501 149 A N 0.955 123.778 122.820 0.005 0.000 2.610 149 A HA 0.835 5.249 4.320 0.155 0.000 0.291 149 A C -2.958 174.618 177.584 -0.014 0.000 1.086 149 A CA -1.186 50.847 52.037 -0.007 0.000 0.677 149 A CB 0.336 19.350 19.000 0.023 0.000 1.278 149 A HN -0.026 nan 8.150 nan 0.000 0.414 150 P HA 0.372 nan 4.420 nan 0.000 0.268 150 P C -0.087 177.205 177.300 -0.014 0.000 1.208 150 P CA 0.279 63.360 63.100 -0.030 0.000 0.777 150 P CB 0.501 32.173 31.700 -0.047 0.000 0.875 151 A N 3.306 126.120 122.820 -0.010 0.000 2.488 151 A HA 0.443 4.856 4.320 0.155 0.000 0.249 151 A C 0.395 177.980 177.584 0.001 0.000 1.083 151 A CA 0.153 52.190 52.037 -0.001 0.000 0.768 151 A CB -0.304 18.695 19.000 -0.002 0.000 1.017 151 A HN 0.677 nan 8.150 nan 0.000 0.496 152 R N 1.697 122.205 120.500 0.013 0.000 2.604 152 R HA 0.445 4.878 4.340 0.155 0.000 0.261 152 R C -2.973 173.345 176.300 0.029 0.000 1.080 152 R CA -1.462 54.649 56.100 0.018 0.000 0.917 152 R CB 0.564 30.873 30.300 0.016 0.000 1.252 152 R HN 0.314 nan 8.270 nan 0.000 0.456 153 P HA -0.049 nan 4.420 nan 0.000 0.218 153 P C 1.377 178.699 177.300 0.038 0.000 1.149 153 P CA 1.603 64.719 63.100 0.026 0.000 0.817 153 P CB -0.009 31.703 31.700 0.019 0.000 0.785 154 G N -0.067 108.765 108.800 0.053 0.000 2.501 154 G HA2 -0.232 3.821 3.960 0.155 0.000 0.220 154 G HA3 -0.232 3.821 3.960 0.155 0.000 0.220 154 G C 1.253 176.213 174.900 0.101 0.000 1.114 154 G CA 0.609 45.756 45.100 0.079 0.000 0.757 154 G HN 0.260 nan 8.290 nan 0.000 0.559 155 N N 0.106 118.862 118.700 0.093 0.000 2.235 155 N HA 0.110 4.943 4.740 0.155 0.000 0.209 155 N C 0.886 176.424 175.510 0.046 0.000 1.122 155 N CA 0.170 53.274 53.050 0.090 0.000 0.845 155 N CB 0.622 39.175 38.487 0.110 0.000 1.004 155 N HN 0.354 nan 8.380 nan 0.000 0.499 156 S N -0.659 115.063 115.700 0.035 0.000 2.600 156 S HA 0.406 4.969 4.470 0.155 0.000 0.265 156 S C 1.606 176.215 174.600 0.014 0.000 1.325 156 S CA -0.181 58.032 58.200 0.021 0.000 1.002 156 S CB 1.492 64.702 63.200 0.017 0.000 0.921 156 S HN 0.179 nan 8.310 nan 0.000 0.554 157 A N 1.695 124.521 122.820 0.009 0.000 1.940 157 A HA -0.138 4.275 4.320 0.155 0.000 0.219 157 A C 2.160 179.746 177.584 0.003 0.000 1.176 157 A CA 1.945 53.985 52.037 0.004 0.000 0.631 157 A CB -0.965 18.037 19.000 0.003 0.000 0.814 157 A HN 1.005 nan 8.150 nan 0.000 0.446 158 K N -0.259 120.144 120.400 0.005 0.000 2.057 158 K HA -0.008 4.405 4.320 0.155 0.000 0.206 158 K C 2.022 178.625 176.600 0.005 0.000 1.050 158 K CA 1.372 57.662 56.287 0.005 0.000 0.935 158 K CB -0.366 32.137 32.500 0.006 0.000 0.715 158 K HN 0.306 nan 8.250 nan 0.000 0.439 159 A N 0.963 123.788 122.820 0.008 0.000 1.968 159 A HA -0.005 4.409 4.320 0.155 0.000 0.217 159 A C 2.051 179.638 177.584 0.005 0.000 1.169 159 A CA 1.004 53.047 52.037 0.010 0.000 0.638 159 A CB -0.413 18.600 19.000 0.021 0.000 0.812 159 A HN 0.332 nan 8.150 nan 0.000 0.446 160 L N -1.016 120.208 121.223 0.001 0.000 2.240 160 L HA -0.047 4.386 4.340 0.155 0.000 0.211 160 L C 2.529 179.390 176.870 -0.015 0.000 1.106 160 L CA 1.096 55.929 54.840 -0.013 0.000 0.793 160 L CB -0.315 41.733 42.059 -0.019 0.000 0.927 160 L HN 0.374 nan 8.230 nan 0.000 0.446 161 K N 0.711 121.106 120.400 -0.008 0.000 2.057 161 K HA -0.153 4.260 4.320 0.155 0.000 0.206 161 K C 2.140 178.738 176.600 -0.003 0.000 1.050 161 K CA 1.310 57.593 56.287 -0.006 0.000 0.935 161 K CB 0.011 32.510 32.500 -0.002 0.000 0.715 161 K HN 0.256 nan 8.250 nan 0.000 0.439 162 A N 0.705 123.524 122.820 -0.001 0.000 1.902 162 A HA -0.105 4.308 4.320 0.155 0.000 0.217 162 A C 2.239 179.823 177.584 0.001 0.000 1.181 162 A CA 1.418 53.456 52.037 0.002 0.000 0.623 162 A CB -0.585 18.417 19.000 0.002 0.000 0.818 162 A HN 0.151 nan 8.150 nan 0.000 0.443 163 V N -0.068 119.843 119.914 -0.006 0.000 2.295 163 V HA -0.328 3.885 4.120 0.155 0.000 0.246 163 V C 2.730 178.815 176.094 -0.014 0.000 1.049 163 V CA 2.372 64.665 62.300 -0.011 0.000 1.024 163 V CB -0.779 31.033 31.823 -0.019 0.000 0.648 163 V HN 0.749 nan 8.190 nan 0.000 0.447 164 Q N -0.492 119.297 119.800 -0.019 0.000 2.084 164 Q HA -0.264 4.169 4.340 0.155 0.000 0.202 164 Q C 1.943 177.943 176.000 -0.001 0.000 0.978 164 Q CA 2.081 57.872 55.803 -0.021 0.000 0.844 164 Q CB -0.091 28.632 28.738 -0.024 0.000 0.898 164 Q HN 0.652 nan 8.270 nan 0.000 0.426 165 D N 0.146 120.551 120.400 0.007 0.000 2.117 165 D HA -0.119 4.614 4.640 0.155 0.000 0.198 165 D C 1.663 177.986 176.300 0.038 0.000 0.982 165 D CA 1.082 55.094 54.000 0.020 0.000 0.828 165 D CB -0.010 40.800 40.800 0.017 0.000 0.967 165 D HN 0.183 nan 8.370 nan 0.000 0.464 166 K N 0.035 120.457 120.400 0.036 0.000 2.032 166 K HA -0.072 4.341 4.320 0.155 0.000 0.209 166 K C 2.210 178.864 176.600 0.090 0.000 1.048 166 K CA 0.754 57.074 56.287 0.056 0.000 0.927 166 K CB -0.155 32.365 32.500 0.032 0.000 0.712 166 K HN 0.134 nan 8.250 nan 0.000 0.441 167 L N 0.894 122.150 121.223 0.056 0.000 2.056 167 L HA -0.174 4.259 4.340 0.155 0.000 0.207 167 L C 2.598 179.552 176.870 0.139 0.000 1.078 167 L CA 1.189 56.077 54.840 0.079 0.000 0.749 167 L CB -0.419 41.632 42.059 -0.014 0.000 0.901 167 L HN 0.166 nan 8.230 nan 0.000 0.433 168 K N 0.661 121.110 120.400 0.081 0.000 2.026 168 K HA -0.202 4.211 4.320 0.155 0.000 0.208 168 K C 2.188 178.843 176.600 0.092 0.000 1.048 168 K CA 1.481 57.809 56.287 0.069 0.000 0.929 168 K CB -0.116 32.406 32.500 0.036 0.000 0.713 168 K HN 0.260 nan 8.250 nan 0.000 0.439 169 A N 0.835 123.715 122.820 0.101 0.000 1.908 169 A HA -0.187 4.226 4.320 0.155 0.000 0.218 169 A C 2.007 179.673 177.584 0.137 0.000 1.181 169 A CA 1.438 53.534 52.037 0.098 0.000 0.627 169 A CB -0.839 18.216 19.000 0.092 0.000 0.818 169 A HN 0.510 nan 8.150 nan 0.000 0.445 170 F N 0.636 120.612 119.950 0.044 0.000 2.069 170 F HA -0.182 4.437 4.527 0.155 0.000 0.298 170 F C 2.307 178.147 175.800 0.067 0.000 1.113 170 F CA 2.188 60.227 58.000 0.065 0.000 1.214 170 F CB -0.343 38.718 39.000 0.100 0.000 0.978 170 F HN 0.032 nan 8.300 nan 0.000 0.474 171 V N 0.283 120.315 119.914 0.196 0.000 2.427 171 V HA -0.269 3.944 4.120 0.155 0.000 0.248 171 V C 2.132 178.218 176.094 -0.013 0.000 1.051 171 V CA 2.184 64.530 62.300 0.077 0.000 1.048 171 V CB -0.664 31.231 31.823 0.120 0.000 0.666 171 V HN 0.348 nan 8.190 nan 0.000 0.456 172 E N 0.469 120.673 120.200 0.006 0.000 2.338 172 E HA -0.148 4.295 4.350 0.155 0.000 0.197 172 E C 2.270 178.846 176.600 -0.039 0.000 1.007 172 E CA 1.208 57.602 56.400 -0.009 0.000 0.849 172 E CB -0.115 29.590 29.700 0.008 0.000 0.774 172 E HN 0.771 nan 8.360 nan 0.000 0.506 173 S N -0.785 114.868 115.700 -0.079 0.000 2.453 173 S HA -0.003 4.560 4.470 0.155 0.000 0.231 173 S C 1.817 176.348 174.600 -0.114 0.000 1.005 173 S CA 0.788 58.926 58.200 -0.102 0.000 0.949 173 S CB 0.114 63.221 63.200 -0.155 0.000 0.774 173 S HN 0.366 nan 8.310 nan 0.000 0.510 174 G N 0.527 109.249 108.800 -0.130 0.000 2.199 174 G HA2 -0.248 3.805 3.960 0.155 0.000 0.254 174 G HA3 -0.248 3.805 3.960 0.155 0.000 0.254 174 G C -0.031 174.786 174.900 -0.140 0.000 0.982 174 G CA 0.224 45.261 45.100 -0.104 0.000 0.632 174 G HN 0.620 nan 8.290 nan 0.000 0.529 175 Q N 0.363 120.022 119.800 -0.235 0.000 2.509 175 Q HA 0.577 5.010 4.340 0.155 0.000 0.230 175 Q C 1.443 177.172 176.000 -0.452 0.000 1.089 175 Q CA -0.529 55.118 55.803 -0.260 0.000 0.901 175 Q CB 0.681 29.287 28.738 -0.219 0.000 1.208 175 Q HN 0.432 nan 8.270 nan 0.000 0.529 176 L N 0.986 122.076 121.223 -0.221 0.000 2.478 176 L HA -0.006 4.427 4.340 0.155 0.000 0.223 176 L C 1.393 178.365 176.870 0.169 0.000 1.140 176 L CA 0.616 55.430 54.840 -0.043 0.000 0.842 176 L CB -0.772 41.367 42.059 0.133 0.000 0.953 176 L HN 0.933 nan 8.230 nan 0.000 0.452 177 G N 2.545 111.374 108.800 0.048 0.000 2.665 177 G HA2 -0.436 3.617 3.960 0.155 0.000 0.326 177 G HA3 -0.436 3.617 3.960 0.155 0.000 0.326 177 G C 0.895 175.783 174.900 -0.019 0.000 1.231 177 G CA 0.802 45.947 45.100 0.077 0.000 0.992 177 G HN 0.499 nan 8.290 nan 0.000 0.549 178 I N -1.791 118.667 120.570 -0.186 0.000 3.176 178 I HA 0.301 4.564 4.170 0.155 0.000 0.275 178 I C 1.985 177.909 176.117 -0.322 0.000 1.298 178 I CA 1.409 62.523 61.300 -0.309 0.000 1.445 178 I CB -0.313 37.447 38.000 -0.400 0.000 1.075 178 I HN 0.180 nan 8.210 nan 0.000 0.482 179 F N 1.219 121.236 119.950 0.113 0.000 2.749 179 F HA 0.228 4.848 4.527 0.156 0.000 0.300 179 F C 1.287 177.063 175.800 -0.040 0.000 1.103 179 F CA -0.505 57.525 58.000 0.051 0.000 1.342 179 F CB -1.088 38.016 39.000 0.174 0.000 1.098 179 F HN -0.140 nan 8.300 nan 0.000 0.586 180 T N 2.956 117.573 114.554 0.105 0.000 2.819 180 T HA -0.125 4.318 4.350 0.155 0.000 0.282 180 T C 0.664 175.352 174.700 -0.021 0.000 1.013 180 T CA 0.455 62.575 62.100 0.033 0.000 1.159 180 T CB -0.209 68.664 68.868 0.008 0.000 1.007 180 T HN 0.305 nan 8.240 nan 0.000 0.514 181 N N -0.710 117.971 118.700 -0.032 0.000 2.708 181 N HA -0.188 4.645 4.740 0.155 0.000 0.251 181 N C 0.296 175.726 175.510 -0.132 0.000 1.123 181 N CA 0.895 53.917 53.050 -0.048 0.000 0.739 181 N CB -1.675 36.805 38.487 -0.013 0.000 1.113 181 N HN 0.978 nan 8.380 nan 0.000 0.561 182 A N -0.348 122.305 122.820 -0.278 0.000 2.547 182 A HA 0.095 4.508 4.320 0.155 0.000 0.233 182 A C 1.116 178.451 177.584 -0.415 0.000 1.067 182 A CA 0.252 51.931 52.037 -0.597 0.000 0.763 182 A CB 0.091 18.260 19.000 -1.384 0.000 1.007 182 A HN 0.236 nan 8.150 nan 0.000 0.506 183 Y N 1.195 121.267 120.300 -0.380 0.000 2.497 183 Y HA -0.106 4.537 4.550 0.155 0.000 0.292 183 Y C 1.661 177.497 175.900 -0.106 0.000 1.137 183 Y CA 1.398 59.430 58.100 -0.113 0.000 1.285 183 Y CB -0.823 37.662 38.460 0.042 0.000 0.991 183 Y HN 0.787 nan 8.280 nan 0.000 0.556 184 F N -1.908 117.979 119.950 -0.106 0.000 2.776 184 F HA 0.252 4.872 4.527 0.155 0.000 0.300 184 F C 0.393 176.082 175.800 -0.186 0.000 1.116 184 F CA -0.878 56.862 58.000 -0.432 0.000 1.375 184 F CB -1.198 37.202 39.000 -1.000 0.000 1.109 184 F HN -0.292 nan 8.300 nan 0.000 0.585 185 L N 2.350 123.532 121.223 -0.068 0.000 2.584 185 L HA 0.255 4.688 4.340 0.155 0.000 0.272 185 L C 1.453 178.350 176.870 0.045 0.000 1.195 185 L CA 0.909 55.761 54.840 0.021 0.000 0.920 185 L CB -0.070 41.958 42.059 -0.051 0.000 1.173 185 L HN 0.669 nan 8.230 nan 0.000 0.489 186 G N 2.216 111.048 108.800 0.053 0.000 2.159 186 G HA2 -0.068 3.985 3.960 0.155 0.000 0.256 186 G HA3 -0.068 3.985 3.960 0.155 0.000 0.256 186 G C 0.572 175.500 174.900 0.047 0.000 0.977 186 G CA 0.159 45.282 45.100 0.039 0.000 0.652 186 G HN 1.472 nan 8.290 nan 0.000 0.531 187 G N -1.264 107.576 108.800 0.066 0.000 2.733 187 G HA2 0.365 4.418 3.960 0.155 0.000 0.686 187 G HA3 0.365 4.418 3.960 0.155 0.000 0.686 187 G C -0.799 174.194 174.900 0.155 0.000 1.373 187 G CA 0.439 45.592 45.100 0.088 0.000 0.838 187 G HN 2.108 nan 8.290 nan 0.000 0.588 188 H N 1.103 120.238 119.070 0.108 0.000 3.087 188 H HA 0.322 4.971 4.556 0.155 0.000 0.348 188 H C 1.083 176.564 175.328 0.256 0.000 1.092 188 H CA -0.560 55.599 56.048 0.185 0.000 1.285 188 H CB 1.413 31.340 29.762 0.274 0.000 1.875 188 H HN 0.556 nan 8.280 nan 0.000 0.512 189 K N 2.453 123.033 120.400 0.301 0.000 2.211 189 K HA -0.055 4.358 4.320 0.155 0.000 0.204 189 K C 1.550 178.467 176.600 0.529 0.000 1.047 189 K CA 1.487 57.978 56.287 0.341 0.000 0.935 189 K CB 0.228 32.840 32.500 0.188 0.000 0.728 189 K HN 0.493 nan 8.250 nan 0.000 0.452 190 A N -0.098 123.138 122.820 0.694 0.000 2.251 190 A HA 0.021 4.434 4.320 0.155 0.000 0.209 190 A C -0.204 177.363 177.584 -0.028 0.000 1.187 190 A CA 0.177 52.416 52.037 0.337 0.000 0.823 190 A CB -0.002 19.114 19.000 0.194 0.000 0.846 190 A HN 0.131 nan 8.150 nan 0.000 0.486 191 Y N -0.605 119.783 120.300 0.147 0.000 2.367 191 Y HA 0.389 5.031 4.550 0.155 0.000 0.342 191 Y C 0.471 176.489 175.900 0.197 0.000 0.979 191 Y CA -0.355 57.812 58.100 0.112 0.000 1.161 191 Y CB 0.696 39.217 38.460 0.102 0.000 1.155 191 Y HN 0.289 nan 8.280 nan 0.000 0.503 192 Y N 0.964 121.333 120.300 0.114 0.000 2.481 192 Y HA 0.228 4.872 4.550 0.156 0.000 0.258 192 Y C 0.568 176.323 175.900 -0.242 0.000 1.103 192 Y CA -0.830 57.190 58.100 -0.134 0.000 1.287 192 Y CB -0.273 37.946 38.460 -0.403 0.000 1.108 192 Y HN 0.343 nan 8.280 nan 0.000 0.529 193 L N 3.218 124.384 121.223 -0.095 0.000 2.453 193 L HA 0.145 4.578 4.340 0.155 0.000 0.272 193 L C -2.064 174.616 176.870 -0.317 0.000 1.182 193 L CA -1.742 52.854 54.840 -0.407 0.000 0.858 193 L CB -0.027 41.908 42.059 -0.206 0.000 1.120 193 L HN -0.139 nan 8.230 nan 0.000 0.474 194 P HA 0.059 nan 4.420 nan 0.000 0.266 194 P C -2.035 175.173 177.300 -0.153 0.000 1.195 194 P CA -1.032 61.940 63.100 -0.213 0.000 0.768 194 P CB 0.158 31.754 31.700 -0.173 0.000 0.838 195 P HA -0.232 nan 4.420 nan 0.000 0.217 195 P C 1.073 178.320 177.300 -0.089 0.000 1.148 195 P CA 1.570 64.613 63.100 -0.094 0.000 0.834 195 P CB 0.006 31.665 31.700 -0.069 0.000 0.783 196 E N -0.897 119.261 120.200 -0.070 0.000 2.085 196 E HA -0.130 4.313 4.350 0.155 0.000 0.194 196 E C 1.972 178.537 176.600 -0.059 0.000 0.994 196 E CA 1.041 57.410 56.400 -0.052 0.000 0.801 196 E CB -1.260 28.426 29.700 -0.024 0.000 0.743 196 E HN 0.089 nan 8.360 nan 0.000 0.453 197 V N 1.568 121.437 119.914 -0.075 0.000 2.453 197 V HA -0.214 3.999 4.120 0.155 0.000 0.247 197 V C 1.564 177.614 176.094 -0.073 0.000 1.048 197 V CA 1.793 64.058 62.300 -0.059 0.000 1.049 197 V CB -0.495 31.271 31.823 -0.096 0.000 0.672 197 V HN 0.219 nan 8.190 nan 0.000 0.457 198 D N 0.225 120.561 120.400 -0.107 0.000 2.123 198 D HA -0.178 4.555 4.640 0.155 0.000 0.196 198 D C 2.053 178.271 176.300 -0.136 0.000 0.992 198 D CA 1.316 55.237 54.000 -0.132 0.000 0.833 198 D CB -0.196 40.498 40.800 -0.178 0.000 0.954 198 D HN 0.336 nan 8.370 nan 0.000 0.455 199 L N 1.177 122.328 121.223 -0.121 0.000 2.017 199 L HA -0.126 4.307 4.340 0.155 0.000 0.208 199 L C 2.255 179.045 176.870 -0.134 0.000 1.073 199 L CA 1.319 56.090 54.840 -0.116 0.000 0.745 199 L CB -0.680 41.326 42.059 -0.089 0.000 0.894 199 L HN -0.017 nan 8.230 nan 0.000 0.432 200 I N -0.372 120.113 120.570 -0.142 0.000 2.127 200 I HA -0.335 3.928 4.170 0.155 0.000 0.241 200 I C 2.596 178.500 176.117 -0.356 0.000 1.075 200 I CA 1.428 62.574 61.300 -0.256 0.000 1.334 200 I CB -0.753 37.154 38.000 -0.155 0.000 1.040 200 I HN 0.356 nan 8.210 nan 0.000 0.405 201 A N 0.128 122.876 122.820 -0.120 0.000 1.933 201 A HA -0.201 4.212 4.320 0.155 0.000 0.218 201 A C 2.378 180.021 177.584 0.098 0.000 1.175 201 A CA 2.456 54.530 52.037 0.062 0.000 0.628 201 A CB -1.069 17.991 19.000 0.099 0.000 0.814 201 A HN 0.421 nan 8.150 nan 0.000 0.444 202 T N 0.117 114.653 114.554 -0.029 0.000 2.821 202 T HA 0.060 4.503 4.350 0.155 0.000 0.267 202 T C 2.243 176.965 174.700 0.036 0.000 1.046 202 T CA 1.313 63.392 62.100 -0.035 0.000 1.139 202 T CB -0.412 68.359 68.868 -0.161 0.000 0.871 202 T HN 0.594 nan 8.240 nan 0.000 0.454 203 A N 1.373 124.164 122.820 -0.047 0.000 1.908 203 A HA -0.210 4.203 4.320 0.155 0.000 0.218 203 A C 1.923 179.582 177.584 0.125 0.000 1.181 203 A CA 1.841 53.874 52.037 -0.007 0.000 0.627 203 A CB -0.945 18.008 19.000 -0.078 0.000 0.818 203 A HN 0.724 nan 8.150 nan 0.000 0.445 204 H N -3.730 115.397 119.070 0.096 0.000 2.395 204 H HA -0.092 4.557 4.556 0.155 0.000 0.299 204 H C 2.011 177.228 175.328 -0.186 0.000 1.070 204 H CA 1.171 57.231 56.048 0.020 0.000 1.356 204 H CB -0.174 29.610 29.762 0.037 0.000 1.401 204 H HN 0.640 nan 8.280 nan 0.000 0.524 205 Y N 1.945 122.214 120.300 -0.052 0.000 2.102 205 Y HA -0.306 4.338 4.550 0.155 0.000 0.280 205 Y C 2.101 178.058 175.900 0.095 0.000 1.178 205 Y CA 1.589 59.686 58.100 -0.005 0.000 1.146 205 Y CB -0.492 38.055 38.460 0.145 0.000 0.968 205 Y HN 0.058 nan 8.280 nan 0.000 0.504 206 L N -0.194 121.226 121.223 0.329 0.000 2.056 206 L HA -0.191 4.242 4.340 0.155 0.000 0.207 206 L C 2.428 179.310 176.870 0.021 0.000 1.078 206 L CA 1.717 56.667 54.840 0.185 0.000 0.749 206 L CB -0.662 41.472 42.059 0.125 0.000 0.901 206 L HN 0.236 nan 8.230 nan 0.000 0.433 207 E N 0.430 120.622 120.200 -0.014 0.000 2.058 207 E HA -0.256 4.187 4.350 0.155 0.000 0.194 207 E C 2.316 178.738 176.600 -0.297 0.000 0.997 207 E CA 1.279 57.599 56.400 -0.134 0.000 0.801 207 E CB -0.243 29.488 29.700 0.050 0.000 0.746 207 E HN 0.514 nan 8.360 nan 0.000 0.450 208 A N 1.304 123.948 122.820 -0.293 0.000 1.972 208 A HA -0.162 4.251 4.320 0.155 0.000 0.219 208 A C 2.200 179.734 177.584 -0.082 0.000 1.169 208 A CA 0.964 52.769 52.037 -0.387 0.000 0.635 208 A CB -0.635 18.132 19.000 -0.389 0.000 0.810 208 A HN 0.141 nan 8.150 nan 0.000 0.446 209 L N -1.337 119.892 121.223 0.009 0.000 2.043 209 L HA -0.257 4.176 4.340 0.155 0.000 0.212 209 L C 2.597 179.448 176.870 -0.031 0.000 1.075 209 L CA 1.704 56.486 54.840 -0.096 0.000 0.752 209 L CB -0.784 41.215 42.059 -0.100 0.000 0.891 209 L HN 0.559 nan 8.230 nan 0.000 0.432 210 H N -1.634 117.332 119.070 -0.173 0.000 2.363 210 H HA -0.149 4.501 4.556 0.155 0.000 0.301 210 H C 2.224 177.435 175.328 -0.195 0.000 1.074 210 H CA 1.315 57.267 56.048 -0.159 0.000 1.354 210 H CB 0.170 29.847 29.762 -0.142 0.000 1.397 210 H HN 0.230 nan 8.280 nan 0.000 0.516 211 M N 1.760 121.240 119.600 -0.201 0.000 2.175 211 M HA -0.157 4.416 4.480 0.155 0.000 0.264 211 M C 2.352 178.571 176.300 -0.135 0.000 1.063 211 M CA 1.466 56.587 55.300 -0.298 0.000 1.119 211 M CB -0.060 32.076 32.600 -0.774 0.000 1.377 211 M HN 0.217 nan 8.290 nan 0.000 0.415 212 Q N -1.088 118.659 119.800 -0.089 0.000 2.170 212 Q HA -0.081 4.352 4.340 0.155 0.000 0.203 212 Q C 1.601 177.684 176.000 0.139 0.000 0.976 212 Q CA 2.151 57.973 55.803 0.031 0.000 0.858 212 Q CB -1.565 27.137 28.738 -0.060 0.000 0.907 212 Q HN 0.372 nan 8.270 nan 0.000 0.433 213 V N 1.224 121.150 119.914 0.020 0.000 2.287 213 V HA -0.304 3.909 4.120 0.155 0.000 0.248 213 V C 2.278 178.369 176.094 -0.006 0.000 1.053 213 V CA 2.383 64.676 62.300 -0.011 0.000 1.027 213 V CB -0.627 31.147 31.823 -0.082 0.000 0.646 213 V HN 0.424 nan 8.190 nan 0.000 0.447 214 K N 0.056 120.446 120.400 -0.017 0.000 2.057 214 K HA -0.104 4.309 4.320 0.155 0.000 0.207 214 K C 2.337 178.941 176.600 0.006 0.000 1.049 214 K CA 1.392 57.669 56.287 -0.017 0.000 0.931 214 K CB -0.427 32.052 32.500 -0.034 0.000 0.714 214 K HN 0.478 nan 8.250 nan 0.000 0.440 215 A N 1.624 124.474 122.820 0.051 0.000 1.902 215 A HA -0.150 4.263 4.320 0.155 0.000 0.217 215 A C 2.378 180.004 177.584 0.070 0.000 1.181 215 A CA 1.951 54.044 52.037 0.094 0.000 0.623 215 A CB -0.675 18.443 19.000 0.197 0.000 0.818 215 A HN 0.342 nan 8.150 nan 0.000 0.443 216 A N -1.197 121.649 122.820 0.044 0.000 1.930 216 A HA -0.057 4.356 4.320 0.155 0.000 0.217 216 A C 2.448 179.999 177.584 -0.055 0.000 1.175 216 A CA 1.986 53.963 52.037 -0.100 0.000 0.627 216 A CB -0.899 17.992 19.000 -0.181 0.000 0.815 216 A HN 0.456 nan 8.150 nan 0.000 0.443 217 S N -0.559 115.126 115.700 -0.026 0.000 2.359 217 S HA -0.083 4.480 4.470 0.155 0.000 0.224 217 S C 2.267 176.877 174.600 0.016 0.000 1.035 217 S CA 1.463 59.653 58.200 -0.016 0.000 1.018 217 S CB -0.456 62.735 63.200 -0.014 0.000 0.876 217 S HN 0.797 nan 8.310 nan 0.000 0.448 218 A N 1.306 124.146 122.820 0.032 0.000 1.865 218 A HA -0.177 4.236 4.320 0.155 0.000 0.217 218 A C 2.201 179.922 177.584 0.228 0.000 1.191 218 A CA 2.055 54.161 52.037 0.115 0.000 0.623 218 A CB -0.801 18.157 19.000 -0.070 0.000 0.826 218 A HN 0.628 nan 8.150 nan 0.000 0.444 219 M N -0.373 119.286 119.600 0.099 0.000 2.108 219 M HA -0.176 4.397 4.480 0.155 0.000 0.261 219 M C 2.154 178.377 176.300 -0.128 0.000 1.066 219 M CA 1.866 57.166 55.300 0.000 0.000 1.107 219 M CB -0.213 32.355 32.600 -0.054 0.000 1.356 219 M HN 0.421 nan 8.290 nan 0.000 0.406 220 A N 0.096 122.861 122.820 -0.091 0.000 2.067 220 A HA -0.069 4.344 4.320 0.155 0.000 0.219 220 A C 1.906 179.414 177.584 -0.126 0.000 1.158 220 A CA 1.122 53.091 52.037 -0.112 0.000 0.661 220 A CB -0.973 17.986 19.000 -0.069 0.000 0.801 220 A HN 0.636 nan 8.150 nan 0.000 0.452 221 I N -0.623 119.893 120.570 -0.091 0.000 2.226 221 I HA -0.260 4.003 4.170 0.155 0.000 0.245 221 I C 2.195 178.167 176.117 -0.241 0.000 1.100 221 I CA 1.249 62.485 61.300 -0.106 0.000 1.374 221 I CB -0.190 37.805 38.000 -0.007 0.000 1.057 221 I HN 0.309 nan 8.210 nan 0.000 0.413 222 L N -0.497 120.486 121.223 -0.400 0.000 2.253 222 L HA 0.122 4.555 4.340 0.155 0.000 0.205 222 L C 2.388 178.751 176.870 -0.845 0.000 1.078 222 L CA 0.889 55.369 54.840 -0.601 0.000 0.805 222 L CB -0.648 40.958 42.059 -0.754 0.000 0.963 222 L HN 0.224 nan 8.230 nan 0.000 0.459 223 G N -1.279 107.078 108.800 -0.739 0.000 2.880 223 G HA2 0.289 4.342 3.960 0.155 0.000 0.209 223 G HA3 0.289 4.342 3.960 0.155 0.000 0.209 223 G C 1.310 176.101 174.900 -0.182 0.000 1.157 223 G CA 0.648 45.316 45.100 -0.720 0.000 0.779 223 G HN 0.481 nan 8.290 nan 0.000 0.539 224 G N 0.174 108.889 108.800 -0.142 0.000 2.454 224 G HA2 -0.245 3.808 3.960 0.155 0.000 0.225 224 G HA3 -0.245 3.808 3.960 0.155 0.000 0.225 224 G C 0.372 175.261 174.900 -0.018 0.000 1.138 224 G CA 0.899 45.983 45.100 -0.026 0.000 0.667 224 G HN 1.300 nan 8.290 nan 0.000 0.512 225 K N -0.828 119.562 120.400 -0.017 0.000 2.685 225 K HA 0.575 4.988 4.320 0.155 0.000 0.290 225 K C -1.935 174.654 176.600 -0.018 0.000 1.018 225 K CA -0.808 55.471 56.287 -0.013 0.000 0.860 225 K CB 1.229 33.737 32.500 0.013 0.000 1.498 225 K HN 0.428 nan 8.250 nan 0.000 0.390 226 N N 1.370 120.046 118.700 -0.041 0.000 2.369 226 N HA 0.396 5.229 4.740 0.155 0.000 0.287 226 N C -2.865 172.591 175.510 -0.090 0.000 1.067 226 N CA -0.959 52.049 53.050 -0.071 0.000 0.888 226 N CB 2.041 40.451 38.487 -0.127 0.000 1.616 226 N HN 0.576 nan 8.380 nan 0.000 0.482 227 P HA 0.366 nan 4.420 nan 0.000 0.272 227 P C -1.164 176.115 177.300 -0.035 0.000 1.230 227 P CA 0.518 63.523 63.100 -0.159 0.000 0.788 227 P CB 0.232 31.736 31.700 -0.326 0.000 0.949 228 H N -1.840 117.271 119.070 0.068 0.000 3.276 228 H HA -0.085 4.566 4.556 0.158 0.000 0.369 228 H C 0.017 175.418 175.328 0.122 0.000 1.231 228 H CA 0.221 56.329 56.048 0.101 0.000 1.221 228 H CB -2.180 27.625 29.762 0.072 0.000 1.558 228 H HN 0.609 nan 8.280 nan 0.000 0.427 229 T N -1.179 113.558 114.554 0.305 0.000 2.795 229 T HA 0.300 4.743 4.350 0.155 0.000 0.314 229 T C 0.763 175.650 174.700 0.311 0.000 1.069 229 T CA -0.269 62.002 62.100 0.285 0.000 1.071 229 T CB 1.943 71.033 68.868 0.369 0.000 0.988 229 T HN 0.577 nan 8.240 nan 0.000 0.543 230 Q N 0.929 120.923 119.800 0.323 0.000 3.712 230 Q HA 0.359 4.792 4.340 0.155 0.000 0.242 230 Q C -0.881 175.301 176.000 0.304 0.000 0.837 230 Q CA -0.500 55.461 55.803 0.263 0.000 0.826 230 Q CB 0.166 28.999 28.738 0.157 0.000 1.529 230 Q HN 0.844 nan 8.270 nan 0.000 0.405 231 F N -2.566 117.415 119.950 0.052 0.000 2.925 231 F HA 0.335 4.955 4.527 0.155 0.000 0.359 231 F C 0.299 176.103 175.800 0.007 0.000 1.038 231 F CA -0.158 57.845 58.000 0.004 0.000 1.130 231 F CB -0.056 38.914 39.000 -0.050 0.000 1.093 231 F HN -0.035 nan 8.300 nan 0.000 0.561 232 T N 2.063 116.158 114.554 -0.765 0.000 2.897 232 T HA 0.642 5.085 4.350 0.155 0.000 0.294 232 T C -0.156 174.389 174.700 -0.258 0.000 1.004 232 T CA 0.055 61.780 62.100 -0.626 0.000 1.106 232 T CB 1.738 70.253 68.868 -0.589 0.000 0.949 232 T HN 0.699 nan 8.240 nan 0.000 0.520 233 V N -0.440 119.350 119.914 -0.206 0.000 3.078 233 V HA 0.700 4.913 4.120 0.155 0.000 0.311 233 V C -0.114 175.881 176.094 -0.165 0.000 1.138 233 V CA -1.452 60.788 62.300 -0.101 0.000 1.007 233 V CB 1.539 33.365 31.823 0.005 0.000 1.045 233 V HN 0.786 nan 8.190 nan 0.000 0.432 234 V N 2.791 122.583 119.914 -0.203 0.000 2.557 234 V HA 0.474 4.687 4.120 0.155 0.000 0.301 234 V C 1.668 177.499 176.094 -0.437 0.000 1.026 234 V CA 1.808 63.809 62.300 -0.498 0.000 1.137 234 V CB -0.213 30.979 31.823 -1.052 0.000 0.917 234 V HN 1.988 nan 8.190 nan 0.000 0.484 235 G N 2.866 111.439 108.800 -0.379 0.000 2.195 235 G HA2 0.138 4.191 3.960 0.155 0.000 0.224 235 G HA3 0.138 4.191 3.960 0.155 0.000 0.224 235 G C 0.652 175.509 174.900 -0.071 0.000 0.990 235 G CA 0.055 45.063 45.100 -0.154 0.000 0.639 235 G HN 1.927 nan 8.290 nan 0.000 0.514 236 G N -1.790 106.940 108.800 -0.116 0.000 2.374 236 G HA2 0.401 4.454 3.960 0.155 0.000 0.067 236 G HA3 0.401 4.454 3.960 0.155 0.000 0.067 236 G C -0.470 174.337 174.900 -0.154 0.000 1.023 236 G CA 0.566 45.601 45.100 -0.107 0.000 1.131 236 G HN 1.410 nan 8.290 nan 0.000 0.436 237 C N -0.049 119.167 119.300 -0.140 0.000 3.080 237 C HA 0.759 5.312 4.460 0.155 0.000 0.307 237 C C 1.604 176.485 174.990 -0.183 0.000 1.311 237 C CA 0.331 59.250 59.018 -0.164 0.000 1.533 237 C CB 1.500 29.208 27.740 -0.054 0.000 1.970 237 C HN 1.245 nan 8.230 nan 0.000 0.467 238 S N -0.081 115.548 115.700 -0.118 0.000 2.502 238 S HA 0.003 4.566 4.470 0.155 0.000 0.215 238 S C 0.423 174.914 174.600 -0.181 0.000 1.009 238 S CA 0.468 58.601 58.200 -0.113 0.000 0.908 238 S CB -0.373 62.843 63.200 0.026 0.000 0.801 238 S HN 0.732 nan 8.310 nan 0.000 0.505 239 N N 1.275 119.906 118.700 -0.115 0.000 3.124 239 N HA 0.222 5.055 4.740 0.155 0.000 0.284 239 N C -0.049 175.392 175.510 -0.115 0.000 1.209 239 N CA -0.570 52.453 53.050 -0.045 0.000 1.149 239 N CB -0.737 37.765 38.487 0.026 0.000 1.434 239 N HN 0.321 nan 8.380 nan 0.000 0.529 240 Y N 0.288 120.612 120.300 0.039 0.000 2.256 240 Y HA -0.222 4.422 4.550 0.157 0.000 0.288 240 Y C 2.347 178.250 175.900 0.005 0.000 1.155 240 Y CA 1.310 59.423 58.100 0.023 0.000 1.203 240 Y CB -0.141 38.333 38.460 0.023 0.000 0.980 240 Y HN 0.522 nan 8.280 nan 0.000 0.530 241 Q N -0.078 119.800 119.800 0.130 0.000 2.170 241 Q HA -0.125 4.308 4.340 0.155 0.000 0.203 241 Q C 2.295 178.299 176.000 0.007 0.000 0.976 241 Q CA 1.217 57.057 55.803 0.063 0.000 0.858 241 Q CB -0.489 28.274 28.738 0.042 0.000 0.907 241 Q HN 0.546 nan 8.270 nan 0.000 0.433 242 G N 0.189 108.967 108.800 -0.035 0.000 2.708 242 G HA2 -0.101 3.952 3.960 0.155 0.000 0.210 242 G HA3 -0.101 3.952 3.960 0.155 0.000 0.210 242 G C 1.015 175.863 174.900 -0.087 0.000 1.141 242 G CA 0.165 45.201 45.100 -0.107 0.000 0.788 242 G HN 0.302 nan 8.290 nan 0.000 0.531 243 L N 0.759 121.969 121.223 -0.020 0.000 2.640 243 L HA 0.182 4.615 4.340 0.155 0.000 0.230 243 L C 1.499 178.380 176.870 0.018 0.000 1.123 243 L CA 0.156 54.997 54.840 0.003 0.000 0.900 243 L CB 0.103 42.188 42.059 0.044 0.000 1.146 243 L HN 0.217 nan 8.230 nan 0.000 0.484 244 T N -3.961 110.603 114.554 0.017 0.000 2.881 244 T HA 0.158 4.601 4.350 0.155 0.000 0.278 244 T C 0.953 175.663 174.700 0.018 0.000 0.982 244 T CA -0.638 61.476 62.100 0.023 0.000 0.989 244 T CB 2.227 71.111 68.868 0.027 0.000 1.058 244 T HN 0.007 nan 8.240 nan 0.000 0.529 245 K N 0.322 120.735 120.400 0.021 0.000 1.985 245 K HA -0.174 4.239 4.320 0.155 0.000 0.210 245 K C 1.502 178.116 176.600 0.024 0.000 1.047 245 K CA 1.898 58.199 56.287 0.023 0.000 0.932 245 K CB -0.421 32.091 32.500 0.020 0.000 0.716 245 K HN 0.620 nan 8.250 nan 0.000 0.439 246 D N 0.344 120.756 120.400 0.020 0.000 2.097 246 D HA -0.078 4.655 4.640 0.155 0.000 0.195 246 D C -0.740 175.575 176.300 0.026 0.000 0.989 246 D CA 1.211 55.224 54.000 0.021 0.000 0.827 246 D CB -1.440 39.370 40.800 0.016 0.000 0.966 246 D HN 0.286 nan 8.370 nan 0.000 0.456 247 P HA -0.071 nan 4.420 nan 0.000 0.216 247 P C 1.731 179.060 177.300 0.048 0.000 1.150 247 P CA 0.783 63.895 63.100 0.019 0.000 0.837 247 P CB -0.011 31.683 31.700 -0.011 0.000 0.786 248 L N -1.617 119.632 121.223 0.044 0.000 2.240 248 L HA -0.038 4.396 4.340 0.155 0.000 0.211 248 L C 2.390 179.334 176.870 0.124 0.000 1.106 248 L CA 0.976 55.870 54.840 0.090 0.000 0.793 248 L CB -0.899 41.192 42.059 0.053 0.000 0.927 248 L HN -0.050 nan 8.230 nan 0.000 0.446 249 A N 0.421 123.285 122.820 0.073 0.000 1.898 249 A HA -0.245 4.168 4.320 0.155 0.000 0.216 249 A C 2.066 179.683 177.584 0.055 0.000 1.181 249 A CA 2.112 54.182 52.037 0.054 0.000 0.620 249 A CB -0.584 18.436 19.000 0.033 0.000 0.819 249 A HN 0.422 nan 8.150 nan 0.000 0.442 250 N N -1.544 117.194 118.700 0.063 0.000 2.171 250 N HA -0.165 4.668 4.740 0.155 0.000 0.184 250 N C 1.563 177.117 175.510 0.073 0.000 1.021 250 N CA 1.606 54.687 53.050 0.052 0.000 0.854 250 N CB -0.503 38.011 38.487 0.044 0.000 0.994 250 N HN 0.502 nan 8.380 nan 0.000 0.426 251 Y N 0.609 120.896 120.300 -0.022 0.000 2.114 251 Y HA -0.177 4.465 4.550 0.154 0.000 0.282 251 Y C 2.102 177.993 175.900 -0.014 0.000 1.165 251 Y CA 1.550 59.634 58.100 -0.026 0.000 1.148 251 Y CB -0.657 37.782 38.460 -0.035 0.000 0.972 251 Y HN 0.171 nan 8.280 nan 0.000 0.504 252 L N 0.376 121.584 121.223 -0.025 0.000 2.093 252 L HA -0.020 4.413 4.340 0.155 0.000 0.208 252 L C 2.423 179.231 176.870 -0.104 0.000 1.085 252 L CA 2.021 56.799 54.840 -0.103 0.000 0.755 252 L CB -1.241 40.818 42.059 0.000 0.000 0.904 252 L HN 0.254 nan 8.230 nan 0.000 0.435 253 A N -0.540 122.248 122.820 -0.054 0.000 1.902 253 A HA -0.155 4.258 4.320 0.155 0.000 0.217 253 A C 2.251 179.797 177.584 -0.063 0.000 1.181 253 A CA 1.957 53.968 52.037 -0.044 0.000 0.623 253 A CB -0.872 18.117 19.000 -0.019 0.000 0.818 253 A HN 0.478 nan 8.150 nan 0.000 0.443 254 L N -0.380 120.795 121.223 -0.080 0.000 2.056 254 L HA -0.146 4.287 4.340 0.155 0.000 0.207 254 L C 2.827 179.625 176.870 -0.121 0.000 1.078 254 L CA 1.445 56.234 54.840 -0.085 0.000 0.749 254 L CB -0.316 41.700 42.059 -0.071 0.000 0.901 254 L HN 0.320 nan 8.230 nan 0.000 0.433 255 S N -0.379 115.190 115.700 -0.219 0.000 2.383 255 S HA -0.168 4.395 4.470 0.155 0.000 0.227 255 S C 1.912 176.443 174.600 -0.116 0.000 1.026 255 S CA 1.143 59.212 58.200 -0.219 0.000 0.981 255 S CB -0.111 62.856 63.200 -0.388 0.000 0.818 255 S HN 0.338 nan 8.310 nan 0.000 0.472 256 K N 1.141 121.481 120.400 -0.101 0.000 2.148 256 K HA -0.043 4.370 4.320 0.155 0.000 0.204 256 K C 2.146 178.730 176.600 -0.027 0.000 1.050 256 K CA 1.018 57.269 56.287 -0.060 0.000 0.942 256 K CB -0.054 32.414 32.500 -0.054 0.000 0.724 256 K HN 0.410 nan 8.250 nan 0.000 0.446 257 E N 0.265 120.449 120.200 -0.026 0.000 2.072 257 E HA -0.161 4.282 4.350 0.155 0.000 0.191 257 E C 2.019 178.641 176.600 0.038 0.000 0.985 257 E CA 1.207 57.608 56.400 0.001 0.000 0.801 257 E CB 0.036 29.728 29.700 -0.014 0.000 0.750 257 E HN 0.043 nan 8.360 nan 0.000 0.452 258 V N 0.821 120.749 119.914 0.024 0.000 2.343 258 V HA -0.293 3.920 4.120 0.155 0.000 0.247 258 V C 2.401 178.572 176.094 0.129 0.000 1.051 258 V CA 1.479 63.823 62.300 0.073 0.000 1.036 258 V CB -0.387 31.460 31.823 0.040 0.000 0.654 258 V HN 0.448 nan 8.190 nan 0.000 0.451 259 c N -0.663 117.973 118.600 0.061 0.000 2.450 259 c HA -0.135 4.528 4.570 0.155 0.000 0.279 259 c C 2.802 176.919 174.090 0.044 0.000 1.335 259 c CA 1.166 57.524 56.329 0.047 0.000 1.749 259 c CB -0.914 41.589 42.510 -0.011 0.000 1.963 259 c HN 0.671 nan 8.230 nan 0.000 0.501 260 Q N -0.228 119.601 119.800 0.048 0.000 2.084 260 Q HA -0.228 4.205 4.340 0.155 0.000 0.202 260 Q C 2.030 178.069 176.000 0.066 0.000 0.978 260 Q CA 1.683 57.508 55.803 0.037 0.000 0.844 260 Q CB -0.331 28.428 28.738 0.035 0.000 0.898 260 Q HN 0.661 nan 8.270 nan 0.000 0.426 261 F N 0.253 120.191 119.950 -0.020 0.000 2.186 261 F HA -0.159 4.461 4.527 0.154 0.000 0.299 261 F C 1.906 177.728 175.800 0.037 0.000 1.090 261 F CA 1.031 59.020 58.000 -0.019 0.000 1.307 261 F CB -0.152 38.836 39.000 -0.019 0.000 1.019 261 F HN -0.097 nan 8.300 nan 0.000 0.489 262 V N 0.894 120.898 119.914 0.151 0.000 2.287 262 V HA -0.353 3.860 4.120 0.155 0.000 0.248 262 V C 2.174 178.233 176.094 -0.058 0.000 1.053 262 V CA 2.322 64.699 62.300 0.129 0.000 1.027 262 V CB -0.727 31.202 31.823 0.177 0.000 0.646 262 V HN 0.408 nan 8.190 nan 0.000 0.447 263 N N -0.506 118.146 118.700 -0.080 0.000 2.300 263 N HA -0.086 4.747 4.740 0.155 0.000 0.179 263 N C 1.847 177.267 175.510 -0.150 0.000 1.016 263 N CA 1.019 53.995 53.050 -0.123 0.000 0.876 263 N CB -0.006 38.425 38.487 -0.094 0.000 0.979 263 N HN 0.599 nan 8.380 nan 0.000 0.432 264 E N -0.371 119.729 120.200 -0.167 0.000 2.170 264 E HA 0.018 4.461 4.350 0.155 0.000 0.191 264 E C 1.318 177.740 176.600 -0.297 0.000 0.981 264 E CA 0.636 56.923 56.400 -0.188 0.000 0.830 264 E CB 0.340 29.951 29.700 -0.148 0.000 0.775 264 E HN 0.327 nan 8.360 nan 0.000 0.470 265 C N -1.003 118.004 119.300 -0.489 0.000 2.403 265 C HA 0.091 4.645 4.460 0.155 0.000 0.380 265 C C 2.232 177.084 174.990 -0.229 0.000 1.490 265 C CA -0.509 58.128 59.018 -0.634 0.000 2.457 265 C CB -0.870 26.024 27.740 -1.409 0.000 2.341 265 C HN 0.438 nan 8.230 nan 0.000 0.626 266 Y N 3.062 123.132 120.300 -0.385 0.000 2.070 266 Y HA -0.118 4.525 4.550 0.155 0.000 0.280 266 Y C 2.202 177.846 175.900 -0.427 0.000 1.148 266 Y CA 1.549 59.476 58.100 -0.289 0.000 1.125 266 Y CB -0.884 37.474 38.460 -0.170 0.000 0.975 266 Y HN 0.151 nan 8.280 nan 0.000 0.492 267 I N 0.861 121.157 120.570 -0.456 0.000 2.142 267 I HA -0.192 4.071 4.170 0.155 0.000 0.240 267 I C -0.317 175.603 176.117 -0.327 0.000 1.078 267 I CA 1.362 62.348 61.300 -0.523 0.000 1.343 267 I CB -2.871 34.883 38.000 -0.410 0.000 1.046 267 I HN 0.165 nan 8.210 nan 0.000 0.405 268 P HA -0.143 nan 4.420 nan 0.000 0.215 268 P C 1.286 178.549 177.300 -0.062 0.000 1.157 268 P CA 1.552 64.582 63.100 -0.116 0.000 0.874 268 P CB 0.026 31.682 31.700 -0.073 0.000 0.790 269 D N -1.017 119.372 120.400 -0.017 0.000 2.117 269 D HA -0.132 4.601 4.640 0.155 0.000 0.197 269 D C 1.884 178.170 176.300 -0.022 0.000 0.987 269 D CA 0.918 54.977 54.000 0.098 0.000 0.829 269 D CB -0.818 40.170 40.800 0.313 0.000 0.961 269 D HN 0.008 nan 8.370 nan 0.000 0.460 270 L N 0.753 121.783 121.223 -0.322 0.000 2.012 270 L HA -0.128 4.305 4.340 0.155 0.000 0.210 270 L C 2.188 178.909 176.870 -0.248 0.000 1.073 270 L CA 1.465 56.044 54.840 -0.434 0.000 0.748 270 L CB -0.621 41.010 42.059 -0.714 0.000 0.891 270 L HN 0.031 nan 8.230 nan 0.000 0.431 271 L N -1.058 120.036 121.223 -0.215 0.000 2.072 271 L HA -0.122 4.311 4.340 0.155 0.000 0.205 271 L C 2.654 179.477 176.870 -0.078 0.000 1.079 271 L CA 0.962 55.709 54.840 -0.156 0.000 0.752 271 L CB -0.911 41.053 42.059 -0.158 0.000 0.906 271 L HN 0.379 nan 8.230 nan 0.000 0.436 272 A N 0.097 122.907 122.820 -0.016 0.000 1.859 272 A HA -0.204 4.209 4.320 0.155 0.000 0.217 272 A C 2.336 180.044 177.584 0.207 0.000 1.198 272 A CA 2.171 54.263 52.037 0.093 0.000 0.629 272 A CB -1.036 18.057 19.000 0.156 0.000 0.830 272 A HN 0.163 nan 8.150 nan 0.000 0.446 273 V N -0.089 119.930 119.914 0.175 0.000 2.252 273 V HA -0.309 3.904 4.120 0.155 0.000 0.249 273 V C 3.095 179.278 176.094 0.149 0.000 1.056 273 V CA 2.236 64.657 62.300 0.201 0.000 1.022 273 V CB -1.365 30.427 31.823 -0.052 0.000 0.641 273 V HN 0.670 nan 8.190 nan 0.000 0.445 274 A N 0.379 123.168 122.820 -0.052 0.000 1.917 274 A HA -0.183 4.230 4.320 0.155 0.000 0.219 274 A C 2.424 180.021 177.584 0.022 0.000 1.182 274 A CA 2.189 54.184 52.037 -0.069 0.000 0.633 274 A CB -1.320 17.601 19.000 -0.133 0.000 0.819 274 A HN 0.575 nan 8.150 nan 0.000 0.448 275 G N -1.648 107.132 108.800 -0.032 0.000 2.422 275 G HA2 -0.157 3.896 3.960 0.155 0.000 0.218 275 G HA3 -0.157 3.896 3.960 0.155 0.000 0.218 275 G C 1.301 176.095 174.900 -0.176 0.000 1.146 275 G CA 1.097 46.109 45.100 -0.146 0.000 0.769 275 G HN 0.448 nan 8.290 nan 0.000 0.547 276 F N -0.967 119.023 119.950 0.067 0.000 2.367 276 F HA 0.224 4.844 4.527 0.155 0.000 0.298 276 F C 1.151 176.983 175.800 0.054 0.000 1.094 276 F CA 0.348 58.358 58.000 0.016 0.000 1.409 276 F CB 0.037 39.011 39.000 -0.044 0.000 1.064 276 F HN 0.086 nan 8.300 nan 0.000 0.528 277 Y N -0.214 120.309 120.300 0.370 0.000 2.801 277 Y HA 0.212 4.856 4.550 0.156 0.000 0.318 277 Y C 1.616 177.740 175.900 0.373 0.000 1.073 277 Y CA -0.613 57.758 58.100 0.452 0.000 1.360 277 Y CB -0.324 38.277 38.460 0.235 0.000 1.220 277 Y HN -0.084 nan 8.280 nan 0.000 0.536 278 K N 0.946 121.548 120.400 0.337 0.000 2.211 278 K HA -0.203 4.210 4.320 0.155 0.000 0.204 278 K C 1.419 178.173 176.600 0.257 0.000 1.047 278 K CA 1.913 58.332 56.287 0.219 0.000 0.935 278 K CB 0.062 32.620 32.500 0.097 0.000 0.728 278 K HN 0.527 nan 8.250 nan 0.000 0.452 279 D N -0.509 120.084 120.400 0.321 0.000 2.265 279 D HA -0.212 4.521 4.640 0.155 0.000 0.208 279 D C 1.146 177.555 176.300 0.181 0.000 0.977 279 D CA 0.881 55.019 54.000 0.231 0.000 0.871 279 D CB -0.799 40.136 40.800 0.225 0.000 0.925 279 D HN 0.319 nan 8.370 nan 0.000 0.485 280 W N 1.394 122.855 121.300 0.267 0.000 2.961 280 W HA 0.321 5.073 4.660 0.154 0.000 0.240 280 W C 2.356 178.978 176.519 0.173 0.000 1.305 280 W CA 0.681 58.177 57.345 0.252 0.000 1.465 280 W CB -0.084 29.592 29.460 0.360 0.000 1.135 280 W HN 0.120 nan 8.180 nan 0.000 0.688 281 G N -0.510 108.447 108.800 0.262 0.000 2.744 281 G HA2 0.028 4.081 3.960 0.155 0.000 0.211 281 G HA3 0.028 4.081 3.960 0.155 0.000 0.211 281 G C 1.436 176.410 174.900 0.124 0.000 1.143 281 G CA 0.710 45.912 45.100 0.171 0.000 0.788 281 G HN 0.317 nan 8.290 nan 0.000 0.534 282 G N -0.070 108.776 108.800 0.076 0.000 3.575 282 G HA2 0.480 4.533 3.960 0.155 0.000 0.273 282 G HA3 0.480 4.533 3.960 0.155 0.000 0.273 282 G C -0.080 174.807 174.900 -0.022 0.000 1.053 282 G CA -0.307 44.811 45.100 0.031 0.000 0.803 282 G HN 0.303 nan 8.290 nan 0.000 0.528 283 I N -0.322 120.231 120.570 -0.028 0.000 2.582 283 I HA 0.514 4.777 4.170 0.155 0.000 0.292 283 I C 0.902 177.060 176.117 0.069 0.000 1.066 283 I CA -0.564 60.668 61.300 -0.112 0.000 1.053 283 I CB 2.255 39.923 38.000 -0.553 0.000 1.241 283 I HN 0.141 nan 8.210 nan 0.000 0.421 284 G N 3.791 112.644 108.800 0.088 0.000 2.160 284 G HA2 -0.156 3.897 3.960 0.155 0.000 0.244 284 G HA3 -0.156 3.897 3.960 0.155 0.000 0.244 284 G C 0.321 175.341 174.900 0.201 0.000 1.022 284 G CA -0.066 45.147 45.100 0.189 0.000 0.741 284 G HN 1.046 nan 8.290 nan 0.000 0.508 285 G N -0.513 108.386 108.800 0.165 0.000 2.476 285 G HA2 0.786 4.839 3.960 0.155 0.000 0.269 285 G HA3 0.786 4.839 3.960 0.155 0.000 0.269 285 G C 0.390 175.379 174.900 0.149 0.000 1.195 285 G CA 0.881 46.096 45.100 0.192 0.000 0.843 285 G HN 1.379 nan 8.290 nan 0.000 0.545 286 T N -2.191 112.450 114.554 0.144 0.000 2.807 286 T HA 0.626 5.069 4.350 0.155 0.000 0.277 286 T C 0.871 175.500 174.700 -0.118 0.000 1.006 286 T CA -0.130 61.977 62.100 0.013 0.000 1.006 286 T CB 1.777 70.653 68.868 0.014 0.000 1.274 286 T HN 0.243 nan 8.240 nan 0.000 0.569 287 S N 0.128 115.688 115.700 -0.232 0.000 2.613 287 S HA 0.309 4.872 4.470 0.155 0.000 0.235 287 S C 0.124 174.508 174.600 -0.359 0.000 1.073 287 S CA -0.331 57.717 58.200 -0.253 0.000 0.899 287 S CB 0.018 63.127 63.200 -0.150 0.000 0.818 287 S HN 0.730 nan 8.310 nan 0.000 0.484 288 N N 0.974 119.399 118.700 -0.457 0.000 2.321 288 N HA 0.500 5.333 4.740 0.155 0.000 0.299 288 N C -1.624 173.580 175.510 -0.510 0.000 1.048 288 N CA -0.230 52.617 53.050 -0.338 0.000 0.836 288 N CB 1.262 39.659 38.487 -0.149 0.000 1.269 288 N HN 0.169 nan 8.380 nan 0.000 0.486 289 Y N 0.431 120.693 120.300 -0.062 0.000 2.477 289 Y HA 0.595 5.237 4.550 0.154 0.000 0.347 289 Y C -0.395 175.386 175.900 -0.197 0.000 0.981 289 Y CA -1.125 56.925 58.100 -0.083 0.000 1.033 289 Y CB 2.098 40.559 38.460 0.001 0.000 1.245 289 Y HN 0.356 nan 8.280 nan 0.000 0.455 290 L N 2.424 123.558 121.223 -0.148 0.000 2.431 290 L HA 1.013 5.446 4.340 0.155 0.000 0.266 290 L C -1.411 175.250 176.870 -0.349 0.000 0.978 290 L CA -0.516 54.107 54.840 -0.362 0.000 0.822 290 L CB 1.902 43.534 42.059 -0.712 0.000 1.310 290 L HN 0.716 nan 8.230 nan 0.000 0.409 291 A N 3.304 125.958 122.820 -0.277 0.000 2.486 291 A HA 0.660 5.074 4.320 0.155 0.000 0.300 291 A C -0.665 176.881 177.584 -0.064 0.000 1.048 291 A CA -0.422 51.485 52.037 -0.216 0.000 0.696 291 A CB 0.785 19.742 19.000 -0.071 0.000 1.278 291 A HN 0.638 nan 8.150 nan 0.000 0.405 292 F N 1.591 121.530 119.950 -0.018 0.000 2.743 292 F HA 0.403 5.018 4.527 0.147 0.000 0.297 292 F C 1.694 177.541 175.800 0.078 0.000 1.131 292 F CA 0.323 58.349 58.000 0.043 0.000 1.426 292 F CB -0.574 38.460 39.000 0.055 0.000 1.116 292 F HN 1.194 nan 8.300 nan 0.000 0.583 293 G N 0.808 109.731 108.800 0.205 0.000 2.781 293 G HA2 0.023 4.076 3.960 0.155 0.000 0.683 293 G HA3 0.023 4.076 3.960 0.155 0.000 0.683 293 G C -0.927 174.004 174.900 0.052 0.000 1.390 293 G CA -0.531 44.621 45.100 0.088 0.000 0.850 293 G HN 0.265 nan 8.290 nan 0.000 0.557 294 E N -1.341 118.800 120.200 -0.099 0.000 2.430 294 E HA 0.703 5.146 4.350 0.155 0.000 0.279 294 E C -0.075 176.242 176.600 -0.471 0.000 1.003 294 E CA -0.578 55.584 56.400 -0.397 0.000 0.801 294 E CB 0.530 29.774 29.700 -0.760 0.000 1.313 294 E HN 1.543 nan 8.360 nan 0.000 0.459 295 F N -0.957 118.842 119.950 -0.251 0.000 2.975 295 F HA -0.109 4.513 4.527 0.158 0.000 0.319 295 F C 0.183 175.846 175.800 -0.228 0.000 0.976 295 F CA 0.502 58.266 58.000 -0.393 0.000 1.072 295 F CB -2.119 36.525 39.000 -0.594 0.000 1.165 295 F HN 0.437 nan 8.300 nan 0.000 0.758 296 A N 0.244 123.004 122.820 -0.100 0.000 2.407 296 A HA 0.553 4.966 4.320 0.155 0.000 0.248 296 A C 1.411 178.976 177.584 -0.031 0.000 1.082 296 A CA 0.258 52.245 52.037 -0.084 0.000 0.785 296 A CB 0.373 19.299 19.000 -0.123 0.000 1.020 296 A HN 0.736 nan 8.150 nan 0.000 0.489 297 T N -1.650 112.904 114.554 -0.000 0.000 3.081 297 T HA 0.110 4.553 4.350 0.155 0.000 0.255 297 T C 0.062 174.767 174.700 0.008 0.000 1.113 297 T CA 0.924 63.033 62.100 0.015 0.000 1.082 297 T CB -0.024 68.870 68.868 0.044 0.000 0.939 297 T HN 0.575 nan 8.240 nan 0.000 0.506 298 D N 0.716 121.117 120.400 0.002 0.000 2.402 298 D HA 0.237 4.970 4.640 0.155 0.000 0.252 298 D C -1.096 175.211 176.300 0.013 0.000 1.294 298 D CA -0.414 53.590 54.000 0.006 0.000 0.948 298 D CB 1.273 42.078 40.800 0.009 0.000 1.202 298 D HN -0.075 nan 8.370 nan 0.000 0.561 299 D N 1.618 122.025 120.400 0.011 0.000 2.525 299 D HA -0.005 4.728 4.640 0.155 0.000 0.229 299 D C 1.559 177.852 176.300 -0.012 0.000 1.202 299 D CA 0.138 54.148 54.000 0.018 0.000 0.828 299 D CB 0.615 41.419 40.800 0.007 0.000 1.008 299 D HN 0.387 nan 8.370 nan 0.000 0.493 300 S N -0.586 115.110 115.700 -0.007 0.000 2.447 300 S HA -0.046 4.518 4.470 0.155 0.000 0.233 300 S C 0.975 175.561 174.600 -0.023 0.000 1.006 300 S CA 0.195 58.386 58.200 -0.014 0.000 0.957 300 S CB 0.051 63.249 63.200 -0.003 0.000 0.773 300 S HN 0.180 nan 8.310 nan 0.000 0.507 301 S N -0.944 114.745 115.700 -0.019 0.000 2.588 301 S HA 0.566 5.129 4.470 0.155 0.000 0.269 301 S C -2.994 171.588 174.600 -0.030 0.000 1.157 301 S CA -1.201 56.980 58.200 -0.031 0.000 0.824 301 S CB 1.156 64.347 63.200 -0.015 0.000 1.126 301 S HN -0.041 nan 8.310 nan 0.000 0.464 302 P HA -0.035 nan 4.420 nan 0.000 0.216 302 P C 0.860 178.154 177.300 -0.011 0.000 1.150 302 P CA 1.388 64.434 63.100 -0.089 0.000 0.837 302 P CB -0.019 31.585 31.700 -0.161 0.000 0.786 303 E N -0.464 119.735 120.200 -0.002 0.000 2.150 303 E HA -0.129 4.314 4.350 0.155 0.000 0.193 303 E C 1.900 178.514 176.600 0.024 0.000 0.985 303 E CA 1.007 57.417 56.400 0.017 0.000 0.814 303 E CB -0.516 29.195 29.700 0.019 0.000 0.752 303 E HN 0.135 nan 8.360 nan 0.000 0.466 304 K N -0.314 120.100 120.400 0.024 0.000 2.167 304 K HA -0.088 4.325 4.320 0.155 0.000 0.203 304 K C 2.057 178.670 176.600 0.022 0.000 1.052 304 K CA 1.054 57.353 56.287 0.020 0.000 0.956 304 K CB -0.359 32.150 32.500 0.016 0.000 0.735 304 K HN 0.294 nan 8.250 nan 0.000 0.451 305 H N 1.229 120.269 119.070 -0.049 0.000 2.293 305 H HA -0.003 4.648 4.556 0.159 0.000 0.300 305 H C 1.997 177.308 175.328 -0.028 0.000 1.082 305 H CA 1.758 57.772 56.048 -0.057 0.000 1.308 305 H CB -0.212 29.489 29.762 -0.101 0.000 1.375 305 H HN -0.013 nan 8.280 nan 0.000 0.495 306 L N -0.371 120.862 121.223 0.017 0.000 2.127 306 L HA -0.176 4.257 4.340 0.155 0.000 0.211 306 L C 2.652 179.502 176.870 -0.034 0.000 1.089 306 L CA 1.186 56.028 54.840 0.003 0.000 0.757 306 L CB -0.445 41.647 42.059 0.056 0.000 0.899 306 L HN 0.491 nan 8.230 nan 0.000 0.434 307 A N -1.050 121.754 122.820 -0.026 0.000 2.044 307 A HA -0.053 4.360 4.320 0.155 0.000 0.213 307 A C 2.109 179.681 177.584 -0.020 0.000 1.169 307 A CA 1.262 53.293 52.037 -0.010 0.000 0.724 307 A CB -0.315 18.689 19.000 0.007 0.000 0.840 307 A HN 0.433 nan 8.150 nan 0.000 0.463 308 T N -3.447 111.078 114.554 -0.048 0.000 3.085 308 T HA 0.244 4.687 4.350 0.155 0.000 0.264 308 T C 0.455 175.126 174.700 -0.048 0.000 1.019 308 T CA 0.264 62.347 62.100 -0.029 0.000 0.910 308 T CB -0.231 68.630 68.868 -0.012 0.000 1.059 308 T HN 0.038 nan 8.240 nan 0.000 0.542 309 S N 2.432 118.052 115.700 -0.133 0.000 2.546 309 S HA 0.074 4.637 4.470 0.155 0.000 0.290 309 S C 1.272 175.920 174.600 0.079 0.000 1.262 309 S CA -0.256 57.867 58.200 -0.129 0.000 1.083 309 S CB 0.733 63.786 63.200 -0.246 0.000 0.859 309 S HN 0.527 nan 8.310 nan 0.000 0.495 310 Q N 1.714 121.635 119.800 0.202 0.000 2.230 310 Q HA 0.010 4.443 4.340 0.155 0.000 0.202 310 Q C -0.410 175.963 176.000 0.623 0.000 0.963 310 Q CA 0.814 56.839 55.803 0.370 0.000 0.866 310 Q CB 0.086 29.092 28.738 0.447 0.000 0.931 310 Q HN 0.586 nan 8.270 nan 0.000 0.452 311 F N 2.555 122.680 119.950 0.292 0.000 2.377 311 F HA 0.269 4.889 4.527 0.155 0.000 0.360 311 F C -1.911 173.919 175.800 0.049 0.000 1.147 311 F CA -3.775 54.364 58.000 0.232 0.000 1.170 311 F CB 0.232 39.446 39.000 0.357 0.000 1.339 311 F HN -0.053 nan 8.300 nan 0.000 0.552 312 P HA 0.081 nan 4.420 nan 0.000 0.272 312 P C -0.118 177.194 177.300 0.021 0.000 1.223 312 P CA -0.133 62.995 63.100 0.047 0.000 0.784 312 P CB 1.070 32.774 31.700 0.007 0.000 0.923 313 S N 0.455 116.167 115.700 0.020 0.000 2.645 313 S HA 0.769 5.332 4.470 0.155 0.000 0.266 313 S C 0.465 175.076 174.600 0.018 0.000 1.258 313 S CA 0.138 58.364 58.200 0.043 0.000 0.990 313 S CB 0.450 63.701 63.200 0.086 0.000 0.967 313 S HN 0.932 nan 8.310 nan 0.000 0.556 314 G N -1.116 107.690 108.800 0.010 0.000 2.336 314 G HA2 0.426 4.479 3.960 0.155 0.000 0.300 314 G HA3 0.426 4.479 3.960 0.155 0.000 0.300 314 G C -1.947 172.921 174.900 -0.054 0.000 1.375 314 G CA -0.392 44.705 45.100 -0.006 0.000 0.885 314 G HN 1.314 nan 8.290 nan 0.000 0.599 315 V N 0.669 120.556 119.914 -0.045 0.000 2.569 315 V HA 0.560 4.773 4.120 0.155 0.000 0.301 315 V C -0.155 175.934 176.094 -0.008 0.000 1.044 315 V CA -0.495 61.750 62.300 -0.091 0.000 0.874 315 V CB 1.435 33.163 31.823 -0.158 0.000 1.002 315 V HN 0.692 nan 8.190 nan 0.000 0.424 316 I N 3.630 124.217 120.570 0.029 0.000 2.377 316 I HA 0.587 4.851 4.170 0.155 0.000 0.293 316 I C 0.077 176.230 176.117 0.061 0.000 0.987 316 I CA -0.036 61.309 61.300 0.076 0.000 1.185 316 I CB 2.160 40.249 38.000 0.149 0.000 1.341 316 I HN 0.551 nan 8.210 nan 0.000 0.455 317 T N 3.433 118.010 114.554 0.038 0.000 2.861 317 T HA 0.474 4.917 4.350 0.155 0.000 0.287 317 T C 0.503 175.197 174.700 -0.009 0.000 1.003 317 T CA -0.283 61.825 62.100 0.013 0.000 0.977 317 T CB 1.670 70.562 68.868 0.039 0.000 0.996 317 T HN 1.006 nan 8.240 nan 0.000 0.448 318 G N 2.915 111.688 108.800 -0.045 0.000 2.305 318 G HA2 -0.344 3.709 3.960 0.155 0.000 0.287 318 G HA3 -0.344 3.709 3.960 0.155 0.000 0.287 318 G C 0.537 175.376 174.900 -0.101 0.000 1.036 318 G CA 0.437 45.495 45.100 -0.070 0.000 0.887 318 G HN 0.911 nan 8.290 nan 0.000 0.505 319 R N -1.655 118.774 120.500 -0.118 0.000 3.847 319 R HA -0.225 4.208 4.340 0.155 0.000 0.304 319 R C 0.256 176.491 176.300 -0.108 0.000 1.203 319 R CA 1.295 57.273 56.100 -0.204 0.000 0.835 319 R CB -1.240 28.732 30.300 -0.548 0.000 1.253 319 R HN 0.515 nan 8.270 nan 0.000 0.516 320 D N 1.033 121.406 120.400 -0.045 0.000 2.453 320 D HA 0.100 4.834 4.640 0.155 0.000 0.223 320 D C 1.109 177.408 176.300 -0.001 0.000 1.183 320 D CA -0.123 53.865 54.000 -0.019 0.000 0.933 320 D CB 0.381 41.176 40.800 -0.008 0.000 1.038 320 D HN 0.239 nan 8.370 nan 0.000 0.513 321 L N 2.151 123.378 121.223 0.006 0.000 2.551 321 L HA 0.086 4.519 4.340 0.155 0.000 0.228 321 L C 2.059 178.942 176.870 0.021 0.000 1.153 321 L CA 0.501 55.357 54.840 0.027 0.000 0.851 321 L CB 0.011 42.117 42.059 0.079 0.000 0.959 321 L HN 0.376 nan 8.230 nan 0.000 0.451 322 G N 0.172 108.981 108.800 0.014 0.000 2.985 322 G HA2 -0.085 3.968 3.960 0.155 0.000 0.209 322 G HA3 -0.085 3.968 3.960 0.155 0.000 0.209 322 G C 0.741 175.646 174.900 0.008 0.000 1.165 322 G CA -0.034 45.071 45.100 0.008 0.000 0.776 322 G HN 0.227 nan 8.290 nan 0.000 0.541 323 K N 0.618 121.025 120.400 0.013 0.000 2.865 323 K HA 0.399 4.812 4.320 0.155 0.000 0.215 323 K C -1.341 175.273 176.600 0.024 0.000 1.120 323 K CA -0.412 55.886 56.287 0.018 0.000 1.037 323 K CB 1.368 33.880 32.500 0.021 0.000 1.233 323 K HN -0.110 nan 8.250 nan 0.000 0.577 324 V N 3.705 123.631 119.914 0.020 0.000 2.364 324 V HA 0.207 4.420 4.120 0.155 0.000 0.272 324 V C 0.023 176.135 176.094 0.030 0.000 1.036 324 V CA -0.595 61.717 62.300 0.021 0.000 0.880 324 V CB 0.995 32.824 31.823 0.010 0.000 0.991 324 V HN 0.643 nan 8.190 nan 0.000 0.460 325 D N 3.227 123.653 120.400 0.043 0.000 2.283 325 D HA 0.227 4.960 4.640 0.155 0.000 0.248 325 D C 0.066 176.407 176.300 0.067 0.000 1.072 325 D CA -0.377 53.662 54.000 0.065 0.000 0.929 325 D CB 0.829 41.689 40.800 0.101 0.000 1.182 325 D HN 0.418 nan 8.370 nan 0.000 0.433 326 N N -0.124 118.625 118.700 0.082 0.000 2.416 326 N HA 0.033 4.866 4.740 0.155 0.000 0.246 326 N C -0.217 175.376 175.510 0.138 0.000 1.260 326 N CA -0.140 52.965 53.050 0.091 0.000 0.897 326 N CB 0.750 39.289 38.487 0.087 0.000 1.110 326 N HN 0.113 nan 8.380 nan 0.000 0.439 327 V N 1.323 121.322 119.914 0.142 0.000 2.572 327 V HA -0.027 4.186 4.120 0.155 0.000 0.291 327 V C 0.577 176.832 176.094 0.270 0.000 1.039 327 V CA -0.032 62.397 62.300 0.214 0.000 1.055 327 V CB 0.717 32.674 31.823 0.223 0.000 0.969 327 V HN 0.543 nan 8.190 nan 0.000 0.482 328 D N 4.388 125.040 120.400 0.420 0.000 2.473 328 D HA 0.289 5.022 4.640 0.155 0.000 0.226 328 D C 0.850 177.374 176.300 0.372 0.000 1.089 328 D CA -0.322 53.865 54.000 0.313 0.000 0.883 328 D CB 1.235 42.163 40.800 0.213 0.000 1.029 328 D HN 0.433 nan 8.370 nan 0.000 0.517 329 L N 2.416 123.831 121.223 0.321 0.000 2.353 329 L HA 0.029 4.462 4.340 0.155 0.000 0.220 329 L C 2.265 179.432 176.870 0.494 0.000 1.133 329 L CA 0.976 56.076 54.840 0.433 0.000 0.798 329 L CB 0.018 42.304 42.059 0.379 0.000 0.922 329 L HN 0.424 nan 8.230 nan 0.000 0.445 330 G N -0.639 108.334 108.800 0.287 0.000 2.712 330 G HA2 0.041 4.094 3.960 0.155 0.000 0.212 330 G HA3 0.041 4.094 3.960 0.155 0.000 0.212 330 G C 1.473 176.480 174.900 0.179 0.000 1.142 330 G CA 0.591 45.776 45.100 0.143 0.000 0.789 330 G HN 0.428 nan 8.290 nan 0.000 0.535 331 A N -0.057 122.854 122.820 0.152 0.000 2.308 331 A HA 0.499 4.912 4.320 0.155 0.000 0.217 331 A C 0.800 178.440 177.584 0.093 0.000 1.216 331 A CA -0.367 51.667 52.037 -0.003 0.000 0.864 331 A CB 0.011 18.766 19.000 -0.409 0.000 0.902 331 A HN 0.285 nan 8.150 nan 0.000 0.499 332 I N 1.263 122.005 120.570 0.285 0.000 2.496 332 I HA 0.343 4.606 4.170 0.155 0.000 0.285 332 I C -0.126 176.043 176.117 0.086 0.000 1.080 332 I CA -0.174 61.282 61.300 0.261 0.000 1.404 332 I CB 0.390 38.602 38.000 0.353 0.000 1.403 332 I HN 0.493 nan 8.210 nan 0.000 0.539 333 Y N 3.082 123.365 120.300 -0.028 0.000 2.670 333 Y HA 0.693 5.335 4.550 0.153 0.000 0.334 333 Y C -1.295 174.486 175.900 -0.197 0.000 1.185 333 Y CA -1.444 56.569 58.100 -0.144 0.000 1.053 333 Y CB 1.038 39.462 38.460 -0.060 0.000 1.298 333 Y HN 0.429 nan 8.280 nan 0.000 0.459 334 E N 1.364 121.561 120.200 -0.005 0.000 2.222 334 E HA 0.343 4.786 4.350 0.155 0.000 0.267 334 E C -1.554 175.076 176.600 0.049 0.000 0.884 334 E CA -1.061 55.277 56.400 -0.103 0.000 0.764 334 E CB 1.899 31.480 29.700 -0.198 0.000 1.169 334 E HN 0.529 nan 8.360 nan 0.000 0.413 335 D N 1.009 121.428 120.400 0.032 0.000 2.268 335 D HA 0.231 4.964 4.640 0.155 0.000 0.249 335 D C 0.485 176.785 176.300 0.000 0.000 1.008 335 D CA -0.363 53.671 54.000 0.057 0.000 0.939 335 D CB 2.040 42.905 40.800 0.109 0.000 1.170 335 D HN 0.271 nan 8.370 nan 0.000 0.468 336 V N -1.577 118.347 119.914 0.018 0.000 3.337 336 V HA 0.199 4.412 4.120 0.155 0.000 0.307 336 V C 1.603 177.722 176.094 0.042 0.000 1.505 336 V CA -0.331 61.999 62.300 0.049 0.000 1.072 336 V CB 0.106 31.974 31.823 0.074 0.000 0.929 336 V HN 0.414 nan 8.190 nan 0.000 0.455 337 K N 0.557 120.951 120.400 -0.010 0.000 2.127 337 K HA -0.179 4.234 4.320 0.155 0.000 0.208 337 K C 1.053 177.378 176.600 -0.457 0.000 1.047 337 K CA 2.546 58.727 56.287 -0.177 0.000 0.927 337 K CB -0.187 32.198 32.500 -0.192 0.000 0.716 337 K HN 0.692 nan 8.250 nan 0.000 0.450 338 Y N -0.302 119.853 120.300 -0.242 0.000 2.636 338 Y HA 0.243 4.884 4.550 0.152 0.000 0.260 338 Y C 0.066 175.616 175.900 -0.583 0.000 1.177 338 Y CA -0.611 57.223 58.100 -0.443 0.000 1.209 338 Y CB 1.100 39.338 38.460 -0.370 0.000 1.166 338 Y HN -0.137 nan 8.280 nan 0.000 0.531 339 S N -1.090 114.490 115.700 -0.200 0.000 2.704 339 S HA 0.235 4.798 4.470 0.155 0.000 0.305 339 S C -0.640 173.832 174.600 -0.213 0.000 1.107 339 S CA -0.740 57.324 58.200 -0.227 0.000 0.993 339 S CB 0.949 64.246 63.200 0.162 0.000 1.110 339 S HN 0.269 nan 8.310 nan 0.000 0.534 340 W N 2.727 123.746 121.300 -0.470 0.000 1.564 340 W HA 0.349 5.094 4.660 0.142 0.000 0.448 340 W C -1.075 174.864 176.519 -0.966 0.000 0.601 340 W CA -0.520 56.288 57.345 -0.895 0.000 2.326 340 W CB -1.324 27.126 29.460 -1.684 0.000 1.355 340 W HN 0.522 nan 8.180 nan 0.000 0.382 341 Y N 0.020 120.307 120.300 -0.021 0.000 2.576 341 Y HA 0.567 5.197 4.550 0.133 0.000 0.346 341 Y C 0.552 176.428 175.900 -0.041 0.000 1.018 341 Y CA -1.807 56.294 58.100 0.002 0.000 1.050 341 Y CB 0.447 38.931 38.460 0.040 0.000 1.280 341 Y HN -0.009 nan 8.280 nan 0.000 0.474 342 A N 3.371 126.268 122.820 0.128 0.000 2.555 342 A HA 0.270 4.683 4.320 0.155 0.000 0.233 342 A C -2.251 175.362 177.584 0.047 0.000 1.060 342 A CA -0.927 51.136 52.037 0.044 0.000 0.759 342 A CB -0.744 18.286 19.000 0.049 0.000 0.995 342 A HN 0.460 nan 8.150 nan 0.000 0.506 343 P HA 0.279 nan 4.420 nan 0.000 0.269 343 P C 0.707 178.017 177.300 0.016 0.000 1.209 343 P CA 1.178 64.290 63.100 0.020 0.000 0.776 343 P CB 0.853 32.555 31.700 0.004 0.000 0.876 344 G N 1.336 110.142 108.800 0.010 0.000 2.179 344 G HA2 -0.170 3.883 3.960 0.155 0.000 0.220 344 G HA3 -0.170 3.883 3.960 0.155 0.000 0.220 344 G C 0.833 175.734 174.900 0.001 0.000 0.990 344 G CA 0.014 45.114 45.100 0.002 0.000 0.646 344 G HN 0.826 nan 8.290 nan 0.000 0.517 345 G N -0.324 108.481 108.800 0.008 0.000 3.088 345 G HA2 0.363 4.416 3.960 0.155 0.000 0.217 345 G HA3 0.363 4.416 3.960 0.155 0.000 0.217 345 G C 0.175 175.066 174.900 -0.015 0.000 1.159 345 G CA 0.510 45.608 45.100 -0.003 0.000 0.760 345 G HN 0.414 nan 8.290 nan 0.000 0.550 346 D N 0.372 120.765 120.400 -0.012 0.000 2.399 346 D HA 0.381 5.114 4.640 0.155 0.000 0.241 346 D C 1.368 177.643 176.300 -0.042 0.000 1.133 346 D CA 1.152 55.145 54.000 -0.011 0.000 0.890 346 D CB 1.104 41.896 40.800 -0.013 0.000 1.201 346 D HN 0.226 nan 8.370 nan 0.000 0.432 347 G N 1.373 110.156 108.800 -0.029 0.000 2.221 347 G HA2 -0.260 3.794 3.960 0.155 0.000 0.265 347 G HA3 -0.260 3.794 3.960 0.155 0.000 0.265 347 G C -0.006 174.832 174.900 -0.103 0.000 1.041 347 G CA -0.003 44.970 45.100 -0.212 0.000 0.807 347 G HN 0.336 nan 8.290 nan 0.000 0.502 348 K N 0.804 121.210 120.400 0.010 0.000 2.262 348 K HA 0.213 4.626 4.320 0.155 0.000 0.282 348 K C 0.513 177.117 176.600 0.007 0.000 1.066 348 K CA -0.724 55.561 56.287 -0.003 0.000 0.901 348 K CB 0.771 33.249 32.500 -0.036 0.000 1.089 348 K HN 0.507 nan 8.250 nan 0.000 0.476 349 H N 4.474 123.504 119.070 -0.066 0.000 3.001 349 H HA -0.015 4.638 4.556 0.161 0.000 0.334 349 H C -1.627 173.501 175.328 -0.334 0.000 1.034 349 H CA -0.829 55.112 56.048 -0.179 0.000 1.420 349 H CB 1.114 30.796 29.762 -0.133 0.000 1.405 349 H HN 0.230 nan 8.280 nan 0.000 0.593 350 P HA -0.167 nan 4.420 nan 0.000 0.219 350 P C 0.801 177.806 177.300 -0.492 0.000 1.146 350 P CA 1.134 63.642 63.100 -0.986 0.000 0.808 350 P CB -0.065 30.386 31.700 -2.082 0.000 0.779 351 Y N -0.101 120.049 120.300 -0.250 0.000 2.421 351 Y HA -0.108 4.534 4.550 0.154 0.000 0.292 351 Y C 1.363 177.272 175.900 0.014 0.000 1.136 351 Y CA 0.803 58.929 58.100 0.043 0.000 1.255 351 Y CB -0.807 37.770 38.460 0.196 0.000 0.991 351 Y HN 0.047 nan 8.280 nan 0.000 0.552 352 D N -0.943 119.544 120.400 0.145 0.000 2.424 352 D HA 0.150 4.883 4.640 0.155 0.000 0.220 352 D C 0.961 177.269 176.300 0.014 0.000 1.150 352 D CA 0.107 54.151 54.000 0.074 0.000 0.831 352 D CB -0.111 40.728 40.800 0.065 0.000 0.981 352 D HN 0.129 nan 8.370 nan 0.000 0.500 353 G N 0.951 109.736 108.800 -0.025 0.000 2.391 353 G HA2 0.302 4.355 3.960 0.155 0.000 0.234 353 G HA3 0.302 4.355 3.960 0.155 0.000 0.234 353 G C 0.364 175.258 174.900 -0.010 0.000 1.284 353 G CA -0.057 45.011 45.100 -0.055 0.000 0.873 353 G HN 0.081 nan 8.290 nan 0.000 0.549 354 V N -0.163 119.735 119.914 -0.028 0.000 2.588 354 V HA 0.774 4.987 4.120 0.155 0.000 0.304 354 V C -0.172 175.909 176.094 -0.022 0.000 1.042 354 V CA -0.886 61.414 62.300 -0.001 0.000 0.877 354 V CB 1.926 33.751 31.823 0.003 0.000 0.996 354 V HN 0.630 nan 8.190 nan 0.000 0.425 355 T N 3.293 117.878 114.554 0.053 0.000 3.060 355 T HA 0.394 4.837 4.350 0.155 0.000 0.367 355 T C -0.865 173.976 174.700 0.234 0.000 1.229 355 T CA 0.025 62.193 62.100 0.114 0.000 1.104 355 T CB 0.355 69.343 68.868 0.199 0.000 1.083 355 T HN 0.887 nan 8.240 nan 0.000 0.524 356 D N 4.416 124.987 120.400 0.286 0.000 2.432 356 D HA 0.310 5.043 4.640 0.155 0.000 0.265 356 D C -2.453 174.009 176.300 0.270 0.000 1.160 356 D CA -2.267 51.874 54.000 0.234 0.000 0.911 356 D CB 1.242 42.128 40.800 0.144 0.000 1.052 356 D HN 0.137 nan 8.370 nan 0.000 0.508 357 P HA 0.134 nan 4.420 nan 0.000 0.268 357 P C -0.564 176.714 177.300 -0.036 0.000 1.204 357 P CA -0.047 62.992 63.100 -0.102 0.000 0.768 357 P CB 0.565 31.997 31.700 -0.447 0.000 0.842 358 K N 3.319 123.655 120.400 -0.107 0.000 2.740 358 K HA 0.197 4.610 4.320 0.155 0.000 0.246 358 K C -1.475 175.002 176.600 -0.206 0.000 1.021 358 K CA -0.684 55.542 56.287 -0.101 0.000 1.021 358 K CB 0.744 33.181 32.500 -0.105 0.000 1.233 358 K HN 0.318 nan 8.250 nan 0.000 0.497 359 Y N 2.517 122.614 120.300 -0.339 0.000 2.336 359 Y HA 0.069 4.710 4.550 0.151 0.000 0.331 359 Y C 1.211 176.854 175.900 -0.429 0.000 1.211 359 Y CA 1.014 58.700 58.100 -0.690 0.000 1.346 359 Y CB 1.225 39.357 38.460 -0.547 0.000 1.271 359 Y HN 0.722 nan 8.280 nan 0.000 0.538 360 T N 1.177 115.080 114.554 -1.085 0.000 3.571 360 T HA 0.379 4.822 4.350 0.155 0.000 0.217 360 T C -0.562 173.789 174.700 -0.581 0.000 0.925 360 T CA 0.219 62.011 62.100 -0.513 0.000 1.376 360 T CB 0.187 68.957 68.868 -0.163 0.000 1.375 360 T HN 0.608 nan 8.240 nan 0.000 0.404 361 K N -0.122 119.942 120.400 -0.559 0.000 2.607 361 K HA 0.632 5.045 4.320 0.155 0.000 0.287 361 K C -1.765 174.805 176.600 -0.049 0.000 0.996 361 K CA -1.117 55.023 56.287 -0.245 0.000 0.876 361 K CB 1.034 33.505 32.500 -0.047 0.000 1.496 361 K HN 0.192 nan 8.250 nan 0.000 0.415 362 L N 2.525 123.814 121.223 0.110 0.000 2.490 362 L HA 0.102 4.535 4.340 0.155 0.000 0.274 362 L C -0.352 176.609 176.870 0.152 0.000 1.201 362 L CA 1.418 56.389 54.840 0.219 0.000 0.869 362 L CB -0.586 41.576 42.059 0.172 0.000 1.123 362 L HN 0.774 nan 8.230 nan 0.000 0.484 363 D N 1.170 121.671 120.400 0.168 0.000 2.911 363 D HA -0.232 4.501 4.640 0.155 0.000 0.227 363 D C -0.092 176.167 176.300 -0.067 0.000 1.164 363 D CA 1.092 55.084 54.000 -0.013 0.000 0.782 363 D CB -1.302 39.455 40.800 -0.070 0.000 1.094 363 D HN 0.721 nan 8.370 nan 0.000 0.425 364 D N 0.531 120.957 120.400 0.044 0.000 2.358 364 D HA 0.020 4.753 4.640 0.155 0.000 0.258 364 D C 1.269 177.575 176.300 0.010 0.000 1.223 364 D CA -0.080 53.939 54.000 0.032 0.000 0.886 364 D CB 0.778 41.649 40.800 0.117 0.000 1.120 364 D HN -0.175 nan 8.370 nan 0.000 0.482 365 K N 2.844 123.211 120.400 -0.056 0.000 2.362 365 K HA -0.067 4.347 4.320 0.155 0.000 0.200 365 K C 0.608 177.352 176.600 0.241 0.000 1.046 365 K CA 0.662 56.932 56.287 -0.028 0.000 0.952 365 K CB 0.242 32.692 32.500 -0.083 0.000 0.753 365 K HN 0.538 nan 8.250 nan 0.000 0.466 366 D N -0.477 119.968 120.400 0.076 0.000 2.305 366 D HA -0.017 4.717 4.640 0.155 0.000 0.206 366 D C 0.048 175.975 176.300 -0.622 0.000 0.974 366 D CA 0.636 54.521 54.000 -0.192 0.000 0.871 366 D CB 0.355 40.992 40.800 -0.272 0.000 0.947 366 D HN 0.237 nan 8.370 nan 0.000 0.516 367 H N -0.193 118.825 119.070 -0.088 0.000 3.240 367 H HA 0.098 4.745 4.556 0.153 0.000 0.326 367 H C -0.764 174.105 175.328 -0.766 0.000 1.015 367 H CA -0.376 55.401 56.048 -0.452 0.000 1.504 367 H CB 0.525 30.064 29.762 -0.372 0.000 1.754 367 H HN 0.085 nan 8.280 nan 0.000 0.505 368 Y N 0.678 120.396 120.300 -0.970 0.000 2.767 368 Y HA 0.531 5.177 4.550 0.160 0.000 0.254 368 Y C -0.343 174.829 175.900 -1.214 0.000 1.133 368 Y CA -0.607 56.885 58.100 -1.014 0.000 1.225 368 Y CB 0.708 38.968 38.460 -0.333 0.000 1.312 368 Y HN 0.291 nan 8.280 nan 0.000 0.560 369 S N -0.729 114.037 115.700 -1.556 0.000 2.537 369 S HA 0.279 4.842 4.470 0.155 0.000 0.270 369 S C -0.965 173.408 174.600 -0.378 0.000 1.142 369 S CA -0.669 57.096 58.200 -0.725 0.000 0.870 369 S CB 0.370 63.366 63.200 -0.340 0.000 1.112 369 S HN 0.408 nan 8.310 nan 0.000 0.466 370 W N 2.566 124.036 121.300 0.284 0.000 2.905 370 W HA 0.272 5.036 4.660 0.173 0.000 0.251 370 W C 1.016 177.753 176.519 0.363 0.000 1.305 370 W CA -0.341 57.220 57.345 0.360 0.000 1.465 370 W CB 0.198 29.929 29.460 0.451 0.000 1.122 370 W HN 0.304 nan 8.180 nan 0.000 0.659 371 M N 1.544 121.389 119.600 0.408 0.000 2.238 371 M HA 0.087 4.660 4.480 0.155 0.000 0.347 371 M C 0.609 177.030 176.300 0.201 0.000 1.173 371 M CA 0.499 55.955 55.300 0.261 0.000 1.147 371 M CB 0.680 33.365 32.600 0.142 0.000 1.547 371 M HN -0.194 nan 8.290 nan 0.000 0.455 372 K N 1.309 121.772 120.400 0.104 0.000 2.149 372 K HA 0.461 4.874 4.320 0.155 0.000 0.245 372 K C -0.252 176.299 176.600 -0.082 0.000 1.024 372 K CA -0.426 55.843 56.287 -0.030 0.000 0.899 372 K CB 0.584 32.996 32.500 -0.147 0.000 1.038 372 K HN 0.747 nan 8.250 nan 0.000 0.496 373 A N 2.879 125.632 122.820 -0.113 0.000 2.394 373 A HA 0.357 4.770 4.320 0.155 0.000 0.333 373 A C -2.466 174.961 177.584 -0.260 0.000 1.397 373 A CA -1.786 50.163 52.037 -0.146 0.000 0.884 373 A CB 0.174 19.128 19.000 -0.076 0.000 1.147 373 A HN 0.301 nan 8.150 nan 0.000 0.505 374 P HA 0.333 nan 4.420 nan 0.000 0.271 374 P C -0.440 176.434 177.300 -0.711 0.000 1.216 374 P CA 0.035 62.602 63.100 -0.888 0.000 0.771 374 P CB 0.714 31.309 31.700 -1.842 0.000 0.864 375 R N 2.214 122.319 120.500 -0.659 0.000 2.808 375 R HA 0.464 4.897 4.340 0.155 0.000 0.272 375 R C -1.399 174.755 176.300 -0.243 0.000 0.995 375 R CA -0.836 55.050 56.100 -0.357 0.000 0.917 375 R CB 1.702 31.728 30.300 -0.457 0.000 1.217 375 R HN 0.478 nan 8.270 nan 0.000 0.471 376 Y N 1.607 121.908 120.300 0.001 0.000 2.338 376 Y HA 0.183 4.824 4.550 0.152 0.000 0.328 376 Y C 0.005 175.969 175.900 0.106 0.000 0.965 376 Y CA -0.431 57.727 58.100 0.097 0.000 1.208 376 Y CB 0.852 39.406 38.460 0.157 0.000 1.132 376 Y HN 0.674 nan 8.280 nan 0.000 0.469 377 K N 4.378 124.715 120.400 -0.105 0.000 2.975 377 K HA -0.275 4.138 4.320 0.155 0.000 0.257 377 K C 0.921 177.624 176.600 0.172 0.000 1.005 377 K CA 1.113 57.424 56.287 0.041 0.000 0.738 377 K CB -1.614 30.839 32.500 -0.077 0.000 1.236 377 K HN 1.274 nan 8.250 nan 0.000 0.483 378 G N -0.440 108.523 108.800 0.271 0.000 2.195 378 G HA2 -0.293 3.760 3.960 0.155 0.000 0.224 378 G HA3 -0.293 3.760 3.960 0.155 0.000 0.224 378 G C -0.206 174.786 174.900 0.153 0.000 0.990 378 G CA 0.384 45.632 45.100 0.246 0.000 0.639 378 G HN 0.294 nan 8.290 nan 0.000 0.514 379 K N 0.663 121.152 120.400 0.147 0.000 2.221 379 K HA 0.754 5.167 4.320 0.155 0.000 0.258 379 K C 0.409 177.100 176.600 0.152 0.000 0.944 379 K CA -0.097 56.269 56.287 0.131 0.000 0.823 379 K CB 2.147 34.730 32.500 0.138 0.000 1.113 379 K HN 0.530 nan 8.250 nan 0.000 0.431 380 A N 3.862 126.744 122.820 0.103 0.000 2.462 380 A HA 0.337 4.750 4.320 0.155 0.000 0.243 380 A C -0.306 177.350 177.584 0.121 0.000 1.076 380 A CA 0.115 52.228 52.037 0.128 0.000 0.773 380 A CB 0.120 19.152 19.000 0.053 0.000 1.010 380 A HN 0.576 nan 8.150 nan 0.000 0.493 381 M N 2.022 121.744 119.600 0.204 0.000 2.259 381 M HA 0.288 4.861 4.480 0.155 0.000 0.304 381 M C -0.244 176.063 176.300 0.012 0.000 1.019 381 M CA -0.226 55.073 55.300 -0.003 0.000 0.922 381 M CB 1.609 34.047 32.600 -0.269 0.000 1.600 381 M HN 0.946 nan 8.290 nan 0.000 0.433 382 E N 2.936 123.102 120.200 -0.056 0.000 2.316 382 E HA 0.468 4.911 4.350 0.155 0.000 0.275 382 E C -1.030 175.603 176.600 0.054 0.000 1.029 382 E CA -0.510 55.934 56.400 0.074 0.000 0.871 382 E CB 1.078 30.829 29.700 0.085 0.000 1.022 382 E HN 0.548 nan 8.360 nan 0.000 0.418 383 V N 1.143 121.110 119.914 0.089 0.000 3.001 383 V HA 0.997 5.210 4.120 0.155 0.000 0.314 383 V C 0.269 176.415 176.094 0.088 0.000 1.099 383 V CA 0.218 62.510 62.300 -0.013 0.000 0.989 383 V CB 1.104 32.807 31.823 -0.201 0.000 1.040 383 V HN 1.015 nan 8.190 nan 0.000 0.434 384 G N 2.441 111.270 108.800 0.047 0.000 2.352 384 G HA2 0.046 4.099 3.960 0.155 0.000 0.324 384 G HA3 0.046 4.099 3.960 0.155 0.000 0.324 384 G C -2.560 172.385 174.900 0.075 0.000 1.249 384 G CA 0.013 45.155 45.100 0.069 0.000 1.053 384 G HN 0.654 nan 8.290 nan 0.000 0.492 385 P HA -0.056 nan 4.420 nan 0.000 0.215 385 P C 2.259 179.553 177.300 -0.011 0.000 1.157 385 P CA 1.608 64.747 63.100 0.065 0.000 0.874 385 P CB 0.078 31.757 31.700 -0.036 0.000 0.790 386 L N -0.509 120.686 121.223 -0.046 0.000 2.046 386 L HA -0.091 4.342 4.340 0.155 0.000 0.208 386 L C 2.255 179.043 176.870 -0.136 0.000 1.077 386 L CA 2.041 56.805 54.840 -0.126 0.000 0.747 386 L CB -1.636 40.411 42.059 -0.020 0.000 0.896 386 L HN -0.121 nan 8.230 nan 0.000 0.432 387 A N -0.470 122.385 122.820 0.057 0.000 1.883 387 A HA -0.244 4.169 4.320 0.155 0.000 0.217 387 A C 2.443 179.984 177.584 -0.073 0.000 1.186 387 A CA 1.928 54.005 52.037 0.068 0.000 0.624 387 A CB -0.579 18.531 19.000 0.184 0.000 0.822 387 A HN 0.478 nan 8.150 nan 0.000 0.444 388 R N -1.110 119.351 120.500 -0.065 0.000 2.083 388 R HA -0.106 4.327 4.340 0.155 0.000 0.237 388 R C 2.358 178.400 176.300 -0.431 0.000 1.137 388 R CA 1.897 57.906 56.100 -0.152 0.000 0.951 388 R CB -0.832 29.485 30.300 0.028 0.000 0.851 388 R HN 0.563 nan 8.270 nan 0.000 0.434 389 T N 0.818 115.164 114.554 -0.347 0.000 2.684 389 T HA -0.139 4.304 4.350 0.155 0.000 0.267 389 T C 1.491 175.952 174.700 -0.399 0.000 1.036 389 T CA 1.373 63.231 62.100 -0.403 0.000 1.148 389 T CB -0.286 68.439 68.868 -0.238 0.000 0.863 389 T HN 0.066 nan 8.240 nan 0.000 0.436 390 F N 0.887 120.628 119.950 -0.347 0.000 2.134 390 F HA 0.074 4.694 4.527 0.154 0.000 0.299 390 F C 2.152 177.834 175.800 -0.197 0.000 1.097 390 F CA 0.300 58.118 58.000 -0.303 0.000 1.264 390 F CB -0.668 38.002 39.000 -0.549 0.000 1.001 390 F HN 0.138 nan 8.300 nan 0.000 0.479 391 I N -0.673 119.861 120.570 -0.059 0.000 2.252 391 I HA -0.284 3.979 4.170 0.155 0.000 0.245 391 I C 2.580 178.609 176.117 -0.147 0.000 1.102 391 I CA 1.187 62.438 61.300 -0.081 0.000 1.385 391 I CB -0.730 37.215 38.000 -0.092 0.000 1.064 391 I HN 0.070 nan 8.210 nan 0.000 0.414 392 A N 0.049 122.657 122.820 -0.353 0.000 1.902 392 A HA -0.274 4.139 4.320 0.155 0.000 0.217 392 A C 2.293 179.781 177.584 -0.160 0.000 1.181 392 A CA 1.484 53.261 52.037 -0.433 0.000 0.623 392 A CB -1.027 17.219 19.000 -1.257 0.000 0.818 392 A HN 0.467 nan 8.150 nan 0.000 0.443 393 Y N 0.641 120.808 120.300 -0.222 0.000 2.097 393 Y HA -0.154 4.489 4.550 0.155 0.000 0.282 393 Y C 2.756 178.641 175.900 -0.026 0.000 1.152 393 Y CA 1.391 59.451 58.100 -0.066 0.000 1.136 393 Y CB -0.701 37.728 38.460 -0.051 0.000 0.975 393 Y HN 0.309 nan 8.280 nan 0.000 0.498 394 A N 0.025 122.864 122.820 0.033 0.000 1.940 394 A HA -0.234 4.179 4.320 0.155 0.000 0.219 394 A C 2.129 179.663 177.584 -0.083 0.000 1.176 394 A CA 2.052 54.069 52.037 -0.034 0.000 0.631 394 A CB -0.598 18.421 19.000 0.031 0.000 0.814 394 A HN 0.529 nan 8.150 nan 0.000 0.446 395 K N -1.489 118.868 120.400 -0.072 0.000 2.487 395 K HA 0.184 4.597 4.320 0.155 0.000 0.192 395 K C 0.975 177.533 176.600 -0.070 0.000 1.027 395 K CA 0.445 56.696 56.287 -0.060 0.000 1.054 395 K CB -0.154 32.320 32.500 -0.044 0.000 0.824 395 K HN 0.678 nan 8.250 nan 0.000 0.510 396 G N 2.046 110.776 108.800 -0.115 0.000 2.176 396 G HA2 -0.291 3.762 3.960 0.155 0.000 0.252 396 G HA3 -0.291 3.762 3.960 0.155 0.000 0.252 396 G C -0.143 174.736 174.900 -0.035 0.000 1.024 396 G CA -0.061 44.973 45.100 -0.110 0.000 0.755 396 G HN 0.330 nan 8.290 nan 0.000 0.507 397 Q N -0.065 119.736 119.800 0.000 0.000 2.244 397 Q HA 0.122 4.555 4.340 0.155 0.000 0.278 397 Q C -0.864 175.197 176.000 0.101 0.000 1.093 397 Q CA -0.791 55.055 55.803 0.071 0.000 0.916 397 Q CB 0.925 29.728 28.738 0.110 0.000 1.159 397 Q HN 0.269 nan 8.270 nan 0.000 0.384 398 P HA -0.129 nan 4.420 nan 0.000 0.216 398 P C 0.379 177.699 177.300 0.033 0.000 1.153 398 P CA 0.995 64.117 63.100 0.037 0.000 0.848 398 P CB 0.367 32.078 31.700 0.019 0.000 0.787 399 D N -1.314 119.105 120.400 0.031 0.000 2.097 399 D HA -0.108 4.625 4.640 0.155 0.000 0.197 399 D C 1.830 178.066 176.300 -0.107 0.000 0.984 399 D CA 1.107 55.069 54.000 -0.063 0.000 0.826 399 D CB -0.874 39.861 40.800 -0.109 0.000 0.973 399 D HN 0.138 nan 8.370 nan 0.000 0.460 400 F N 1.124 121.025 119.950 -0.082 0.000 2.134 400 F HA -0.158 4.462 4.527 0.154 0.000 0.299 400 F C 2.359 178.189 175.800 0.051 0.000 1.097 400 F CA 1.071 59.026 58.000 -0.074 0.000 1.264 400 F CB -0.142 38.801 39.000 -0.095 0.000 1.001 400 F HN -0.127 nan 8.300 nan 0.000 0.479 401 K N 1.096 121.656 120.400 0.267 0.000 2.026 401 K HA -0.219 4.194 4.320 0.155 0.000 0.208 401 K C 2.089 178.790 176.600 0.167 0.000 1.048 401 K CA 1.706 58.152 56.287 0.264 0.000 0.929 401 K CB -0.366 32.166 32.500 0.054 0.000 0.713 401 K HN 0.073 nan 8.250 nan 0.000 0.439 402 K N -0.005 120.426 120.400 0.053 0.000 2.032 402 K HA -0.129 4.284 4.320 0.155 0.000 0.209 402 K C 1.818 178.390 176.600 -0.046 0.000 1.048 402 K CA 1.863 58.146 56.287 -0.006 0.000 0.927 402 K CB -0.075 32.400 32.500 -0.042 0.000 0.712 402 K HN 0.096 nan 8.250 nan 0.000 0.441 403 V N 0.612 120.470 119.914 -0.092 0.000 2.323 403 V HA -0.190 4.023 4.120 0.155 0.000 0.244 403 V C 2.382 178.380 176.094 -0.160 0.000 1.041 403 V CA 1.333 63.538 62.300 -0.158 0.000 1.025 403 V CB -0.228 31.444 31.823 -0.252 0.000 0.656 403 V HN 0.130 nan 8.190 nan 0.000 0.451 404 V N 0.687 120.510 119.914 -0.152 0.000 2.317 404 V HA -0.330 3.883 4.120 0.155 0.000 0.251 404 V C 2.278 178.251 176.094 -0.201 0.000 1.065 404 V CA 2.443 64.589 62.300 -0.255 0.000 1.049 404 V CB -0.736 30.803 31.823 -0.473 0.000 0.651 404 V HN 0.571 nan 8.190 nan 0.000 0.450 405 D N -1.036 119.321 120.400 -0.072 0.000 2.183 405 D HA -0.116 4.617 4.640 0.155 0.000 0.203 405 D C 2.058 178.320 176.300 -0.063 0.000 0.969 405 D CA 0.860 54.842 54.000 -0.030 0.000 0.842 405 D CB -0.314 40.516 40.800 0.050 0.000 0.957 405 D HN 0.301 nan 8.370 nan 0.000 0.484 406 M N 0.854 120.405 119.600 -0.082 0.000 2.117 406 M HA -0.129 4.444 4.480 0.155 0.000 0.262 406 M C 1.755 177.986 176.300 -0.116 0.000 1.065 406 M CA 1.150 56.393 55.300 -0.095 0.000 1.114 406 M CB -0.284 32.250 32.600 -0.110 0.000 1.361 406 M HN -0.140 nan 8.290 nan 0.000 0.408 407 V N 0.895 120.722 119.914 -0.145 0.000 2.323 407 V HA -0.259 3.954 4.120 0.155 0.000 0.244 407 V C 2.637 178.649 176.094 -0.136 0.000 1.041 407 V CA 1.344 63.548 62.300 -0.161 0.000 1.025 407 V CB -0.696 31.005 31.823 -0.204 0.000 0.656 407 V HN 0.471 nan 8.190 nan 0.000 0.451 408 L N 0.324 121.466 121.223 -0.135 0.000 2.079 408 L HA -0.109 4.324 4.340 0.155 0.000 0.210 408 L C 2.583 179.410 176.870 -0.072 0.000 1.081 408 L CA 1.748 56.525 54.840 -0.104 0.000 0.752 408 L CB -1.153 40.846 42.059 -0.100 0.000 0.896 408 L HN 0.490 nan 8.230 nan 0.000 0.433 409 G N -0.208 108.552 108.800 -0.067 0.000 2.464 409 G HA2 -0.264 3.789 3.960 0.155 0.000 0.214 409 G HA3 -0.264 3.789 3.960 0.155 0.000 0.214 409 G C 1.652 176.514 174.900 -0.065 0.000 1.218 409 G CA 0.456 45.523 45.100 -0.056 0.000 0.794 409 G HN 0.118 nan 8.290 nan 0.000 0.542 410 K N 0.405 120.758 120.400 -0.079 0.000 2.089 410 K HA -0.051 4.362 4.320 0.155 0.000 0.210 410 K C 2.372 178.920 176.600 -0.086 0.000 1.048 410 K CA 1.184 57.420 56.287 -0.085 0.000 0.926 410 K CB -0.436 32.005 32.500 -0.100 0.000 0.714 410 K HN 0.384 nan 8.250 nan 0.000 0.448 411 L N 0.983 122.154 121.223 -0.087 0.000 2.591 411 L HA 0.043 4.476 4.340 0.155 0.000 0.228 411 L C 0.418 177.253 176.870 -0.059 0.000 1.133 411 L CA -0.082 54.712 54.840 -0.078 0.000 0.880 411 L CB -0.056 41.956 42.059 -0.079 0.000 1.033 411 L HN -0.015 nan 8.230 nan 0.000 0.450 412 S N 0.597 116.265 115.700 -0.054 0.000 3.405 412 S HA -0.112 4.451 4.470 0.155 0.000 0.373 412 S C -0.076 174.508 174.600 -0.026 0.000 0.939 412 S CA 0.651 58.828 58.200 -0.038 0.000 1.295 412 S CB -1.450 61.728 63.200 -0.036 0.000 0.919 412 S HN 0.373 nan 8.310 nan 0.000 0.535 413 V N -1.653 118.244 119.914 -0.027 0.000 2.962 413 V HA 0.923 5.136 4.120 0.155 0.000 0.313 413 V C -2.385 173.704 176.094 -0.008 0.000 1.099 413 V CA -2.506 59.787 62.300 -0.012 0.000 0.971 413 V CB 2.068 33.884 31.823 -0.012 0.000 1.028 413 V HN 0.118 nan 8.190 nan 0.000 0.430 414 P HA 0.366 nan 4.420 nan 0.000 0.276 414 P C 0.697 178.016 177.300 0.032 0.000 1.244 414 P CA 0.047 63.165 63.100 0.031 0.000 0.801 414 P CB 1.646 33.375 31.700 0.050 0.000 1.006 415 A N 1.953 124.799 122.820 0.044 0.000 1.978 415 A HA -0.183 4.230 4.320 0.155 0.000 0.220 415 A C 1.980 179.639 177.584 0.125 0.000 1.170 415 A CA 2.485 54.538 52.037 0.027 0.000 0.636 415 A CB -2.043 17.006 19.000 0.082 0.000 0.810 415 A HN 0.702 nan 8.150 nan 0.000 0.448 416 T N -2.301 112.362 114.554 0.182 0.000 2.897 416 T HA 0.052 4.495 4.350 0.155 0.000 0.271 416 T C 1.678 176.532 174.700 0.258 0.000 1.084 416 T CA 1.416 63.696 62.100 0.299 0.000 1.123 416 T CB -0.481 68.512 68.868 0.208 0.000 0.865 416 T HN 0.615 nan 8.240 nan 0.000 0.496 417 A N 1.057 123.959 122.820 0.136 0.000 2.119 417 A HA 0.321 4.734 4.320 0.155 0.000 0.217 417 A C 2.250 179.889 177.584 0.090 0.000 1.153 417 A CA 0.594 52.693 52.037 0.104 0.000 0.692 417 A CB -0.707 18.325 19.000 0.053 0.000 0.799 417 A HN 0.591 nan 8.150 nan 0.000 0.458 418 L N -0.618 120.635 121.223 0.051 0.000 2.395 418 L HA -0.035 4.399 4.340 0.155 0.000 0.218 418 L C 0.529 177.462 176.870 0.106 0.000 1.130 418 L CA 0.165 54.977 54.840 -0.047 0.000 0.826 418 L CB -0.443 41.399 42.059 -0.362 0.000 0.941 418 L HN 0.404 nan 8.230 nan 0.000 0.451 419 H N 1.335 120.624 119.070 0.365 0.000 3.195 419 H HA 0.227 4.876 4.556 0.154 0.000 0.241 419 H C 0.181 175.639 175.328 0.216 0.000 1.823 419 H CA 0.346 56.597 56.048 0.339 0.000 1.466 419 H CB -0.310 29.583 29.762 0.219 0.000 1.819 419 H HN 0.285 nan 8.280 nan 0.000 0.575 420 S N -0.551 115.311 115.700 0.270 0.000 2.643 420 S HA 0.074 4.638 4.470 0.155 0.000 0.266 420 S C 0.790 175.509 174.600 0.198 0.000 1.130 420 S CA -0.718 57.613 58.200 0.218 0.000 0.817 420 S CB 1.225 64.546 63.200 0.202 0.000 1.107 420 S HN 0.159 nan 8.310 nan 0.000 0.471 421 T N 0.974 115.699 114.554 0.285 0.000 2.867 421 T HA -0.007 4.436 4.350 0.155 0.000 0.268 421 T C 1.689 176.567 174.700 0.296 0.000 1.057 421 T CA 1.606 63.909 62.100 0.337 0.000 1.136 421 T CB -0.533 68.706 68.868 0.618 0.000 0.874 421 T HN 0.478 nan 8.240 nan 0.000 0.466 422 L N 1.290 122.688 121.223 0.293 0.000 2.027 422 L HA 0.169 4.602 4.340 0.155 0.000 0.206 422 L C 2.591 179.475 176.870 0.023 0.000 1.074 422 L CA 1.877 56.798 54.840 0.134 0.000 0.745 422 L CB -1.185 40.972 42.059 0.163 0.000 0.898 422 L HN 0.268 nan 8.230 nan 0.000 0.433 423 G N -0.848 107.967 108.800 0.026 0.000 2.476 423 G HA2 -0.367 3.686 3.960 0.155 0.000 0.218 423 G HA3 -0.367 3.686 3.960 0.155 0.000 0.218 423 G C 1.801 176.642 174.900 -0.099 0.000 1.164 423 G CA 0.945 46.000 45.100 -0.075 0.000 0.768 423 G HN 0.397 nan 8.290 nan 0.000 0.560 424 R N -0.284 120.194 120.500 -0.035 0.000 2.103 424 R HA -0.104 4.329 4.340 0.155 0.000 0.242 424 R C 2.706 178.981 176.300 -0.041 0.000 1.142 424 R CA 2.049 58.106 56.100 -0.071 0.000 0.960 424 R CB -0.513 29.708 30.300 -0.131 0.000 0.858 424 R HN 0.370 nan 8.270 nan 0.000 0.439 425 T N 0.219 114.798 114.554 0.041 0.000 2.737 425 T HA -0.082 4.361 4.350 0.155 0.000 0.265 425 T C 1.794 176.473 174.700 -0.034 0.000 1.038 425 T CA 1.314 63.476 62.100 0.105 0.000 1.144 425 T CB -0.283 68.665 68.868 0.133 0.000 0.866 425 T HN 0.457 nan 8.240 nan 0.000 0.434 426 A N 1.531 124.278 122.820 -0.121 0.000 1.898 426 A HA 0.216 4.629 4.320 0.155 0.000 0.216 426 A C 2.679 180.131 177.584 -0.221 0.000 1.181 426 A CA 1.744 53.657 52.037 -0.206 0.000 0.620 426 A CB -1.187 17.687 19.000 -0.210 0.000 0.819 426 A HN 0.488 nan 8.150 nan 0.000 0.442 427 A N -0.025 122.674 122.820 -0.202 0.000 1.927 427 A HA -0.270 4.143 4.320 0.155 0.000 0.220 427 A C 2.238 179.738 177.584 -0.140 0.000 1.185 427 A CA 2.130 54.053 52.037 -0.191 0.000 0.639 427 A CB -0.572 18.306 19.000 -0.203 0.000 0.820 427 A HN 0.588 nan 8.150 nan 0.000 0.451 428 R N -0.796 119.609 120.500 -0.158 0.000 2.091 428 R HA -0.122 4.311 4.340 0.155 0.000 0.238 428 R C 2.277 178.487 176.300 -0.149 0.000 1.136 428 R CA 1.751 57.704 56.100 -0.246 0.000 0.959 428 R CB -0.715 29.429 30.300 -0.260 0.000 0.856 428 R HN 0.470 nan 8.270 nan 0.000 0.437 429 G N 0.797 109.460 108.800 -0.229 0.000 2.402 429 G HA2 -0.214 3.839 3.960 0.155 0.000 0.216 429 G HA3 -0.214 3.839 3.960 0.155 0.000 0.216 429 G C 1.476 176.163 174.900 -0.355 0.000 1.162 429 G CA 0.835 45.618 45.100 -0.528 0.000 0.777 429 G HN 0.272 nan 8.290 nan 0.000 0.539 430 I N 1.585 121.980 120.570 -0.292 0.000 2.087 430 I HA -0.295 3.968 4.170 0.155 0.000 0.240 430 I C 2.993 178.952 176.117 -0.264 0.000 1.054 430 I CA 2.115 63.245 61.300 -0.284 0.000 1.311 430 I CB -0.314 37.529 38.000 -0.263 0.000 1.024 430 I HN 0.504 nan 8.210 nan 0.000 0.402 431 E N 0.206 120.343 120.200 -0.105 0.000 2.150 431 E HA -0.178 4.265 4.350 0.155 0.000 0.193 431 E C 1.874 178.624 176.600 0.250 0.000 0.985 431 E CA 1.717 58.146 56.400 0.048 0.000 0.814 431 E CB -0.517 29.444 29.700 0.435 0.000 0.752 431 E HN 0.401 nan 8.360 nan 0.000 0.466 432 T N 1.187 115.902 114.554 0.269 0.000 2.746 432 T HA -0.112 4.331 4.350 0.155 0.000 0.267 432 T C 2.065 176.834 174.700 0.114 0.000 1.039 432 T CA 1.519 63.810 62.100 0.318 0.000 1.142 432 T CB -0.322 68.793 68.868 0.412 0.000 0.866 432 T HN 0.423 nan 8.240 nan 0.000 0.444 433 A N 0.819 123.612 122.820 -0.046 0.000 1.972 433 A HA 0.013 4.426 4.320 0.155 0.000 0.219 433 A C 2.258 179.765 177.584 -0.128 0.000 1.169 433 A CA 1.119 53.085 52.037 -0.118 0.000 0.635 433 A CB -0.680 18.197 19.000 -0.206 0.000 0.810 433 A HN 0.541 nan 8.150 nan 0.000 0.446 434 I N -0.971 119.512 120.570 -0.144 0.000 2.333 434 I HA -0.138 4.125 4.170 0.155 0.000 0.246 434 I C 2.304 178.389 176.117 -0.054 0.000 1.106 434 I CA 0.606 61.805 61.300 -0.169 0.000 1.411 434 I CB -0.307 37.455 38.000 -0.397 0.000 1.082 434 I HN 0.119 nan 8.210 nan 0.000 0.420 435 V N 0.501 120.478 119.914 0.106 0.000 2.250 435 V HA -0.405 3.808 4.120 0.155 0.000 0.250 435 V C 2.635 178.641 176.094 -0.146 0.000 1.060 435 V CA 2.176 64.461 62.300 -0.025 0.000 1.030 435 V CB -0.727 31.152 31.823 0.093 0.000 0.643 435 V HN 0.583 nan 8.190 nan 0.000 0.445 436 c N 0.013 118.572 118.600 -0.069 0.000 2.413 436 c HA -0.138 4.525 4.570 0.155 0.000 0.276 436 c C 3.002 176.987 174.090 -0.175 0.000 1.248 436 c CA 0.884 57.157 56.329 -0.093 0.000 1.742 436 c CB -1.357 41.126 42.510 -0.045 0.000 2.017 436 c HN 0.658 nan 8.230 nan 0.000 0.481 437 A N -0.039 122.659 122.820 -0.203 0.000 2.172 437 A HA -0.103 4.310 4.320 0.155 0.000 0.216 437 A C 1.823 179.196 177.584 -0.352 0.000 1.154 437 A CA 1.333 53.230 52.037 -0.233 0.000 0.701 437 A CB -0.443 18.434 19.000 -0.205 0.000 0.789 437 A HN 0.778 nan 8.150 nan 0.000 0.465 438 N N -1.137 117.236 118.700 -0.544 0.000 2.250 438 N HA 0.051 4.884 4.740 0.155 0.000 0.190 438 N C 1.253 176.186 175.510 -0.962 0.000 1.116 438 N CA 0.107 52.554 53.050 -1.004 0.000 0.881 438 N CB 0.029 37.434 38.487 -1.802 0.000 1.006 438 N HN 0.273 nan 8.380 nan 0.000 0.491 439 M N 1.417 120.729 119.600 -0.480 0.000 2.073 439 M HA -0.164 4.409 4.480 0.155 0.000 0.258 439 M C 2.111 178.358 176.300 -0.088 0.000 1.070 439 M CA 1.542 56.748 55.300 -0.157 0.000 1.103 439 M CB -1.155 31.383 32.600 -0.103 0.000 1.321 439 M HN 0.179 nan 8.290 nan 0.000 0.405 440 E N 0.237 120.356 120.200 -0.134 0.000 2.110 440 E HA -0.226 4.217 4.350 0.155 0.000 0.193 440 E C 2.102 178.670 176.600 -0.053 0.000 0.988 440 E CA 1.409 57.766 56.400 -0.071 0.000 0.804 440 E CB 0.046 29.698 29.700 -0.079 0.000 0.745 440 E HN 0.421 nan 8.360 nan 0.000 0.458 441 K N -0.102 120.212 120.400 -0.144 0.000 2.009 441 K HA -0.185 4.228 4.320 0.155 0.000 0.210 441 K C 1.899 178.531 176.600 0.054 0.000 1.049 441 K CA 1.758 57.980 56.287 -0.109 0.000 0.929 441 K CB -0.231 32.119 32.500 -0.250 0.000 0.714 441 K HN 0.219 nan 8.250 nan 0.000 0.440 442 W N 1.149 122.433 121.300 -0.027 0.000 2.338 442 W HA -0.137 4.618 4.660 0.157 0.000 0.304 442 W C 2.040 178.570 176.519 0.018 0.000 1.212 442 W CA 0.699 58.035 57.345 -0.015 0.000 1.264 442 W CB -0.877 28.554 29.460 -0.047 0.000 1.142 442 W HN 0.140 nan 8.180 nan 0.000 0.512 443 I N 0.144 120.876 120.570 0.270 0.000 2.202 443 I HA -0.308 3.955 4.170 0.155 0.000 0.242 443 I C 2.540 178.737 176.117 0.133 0.000 1.091 443 I CA 1.592 63.019 61.300 0.211 0.000 1.368 443 I CB -0.628 37.503 38.000 0.218 0.000 1.058 443 I HN -0.119 nan 8.210 nan 0.000 0.410 444 K N 0.985 121.446 120.400 0.102 0.000 2.063 444 K HA -0.272 4.141 4.320 0.155 0.000 0.208 444 K C 2.127 178.771 176.600 0.073 0.000 1.048 444 K CA 1.745 58.074 56.287 0.069 0.000 0.928 444 K CB -0.099 32.426 32.500 0.042 0.000 0.713 444 K HN 0.287 nan 8.250 nan 0.000 0.442 445 E N 0.398 120.657 120.200 0.099 0.000 2.058 445 E HA -0.251 4.192 4.350 0.155 0.000 0.194 445 E C 2.044 178.689 176.600 0.074 0.000 0.997 445 E CA 1.491 57.948 56.400 0.095 0.000 0.801 445 E CB -0.080 29.704 29.700 0.140 0.000 0.746 445 E HN 0.372 nan 8.360 nan 0.000 0.450 446 M N -0.018 119.628 119.600 0.077 0.000 2.200 446 M HA -0.083 4.490 4.480 0.155 0.000 0.265 446 M C 2.201 178.524 176.300 0.038 0.000 1.066 446 M CA 1.443 56.770 55.300 0.045 0.000 1.127 446 M CB -0.018 32.598 32.600 0.026 0.000 1.379 446 M HN 0.203 nan 8.290 nan 0.000 0.420 447 A N 0.649 123.496 122.820 0.046 0.000 1.865 447 A HA -0.229 4.184 4.320 0.155 0.000 0.217 447 A C 1.659 179.265 177.584 0.036 0.000 1.191 447 A CA 2.301 54.361 52.037 0.039 0.000 0.623 447 A CB -1.100 17.927 19.000 0.045 0.000 0.826 447 A HN 0.526 nan 8.150 nan 0.000 0.444 448 D N -0.662 119.761 120.400 0.039 0.000 2.123 448 D HA -0.118 4.615 4.640 0.155 0.000 0.196 448 D C 2.287 178.607 176.300 0.034 0.000 0.992 448 D CA 1.633 55.654 54.000 0.034 0.000 0.833 448 D CB -0.410 40.411 40.800 0.035 0.000 0.954 448 D HN 0.413 nan 8.370 nan 0.000 0.455 449 S N -0.418 115.304 115.700 0.037 0.000 2.345 449 S HA -0.068 4.495 4.470 0.155 0.000 0.220 449 S C 2.148 176.770 174.600 0.037 0.000 1.031 449 S CA 1.692 59.913 58.200 0.036 0.000 0.996 449 S CB -0.577 62.644 63.200 0.036 0.000 0.882 449 S HN 0.303 nan 8.310 nan 0.000 0.445 450 G N 0.717 109.539 108.800 0.037 0.000 2.432 450 G HA2 -0.036 4.017 3.960 0.155 0.000 0.219 450 G HA3 -0.036 4.017 3.960 0.155 0.000 0.219 450 G C 1.641 176.568 174.900 0.044 0.000 1.135 450 G CA 0.978 46.105 45.100 0.044 0.000 0.767 450 G HN 0.690 nan 8.290 nan 0.000 0.550 451 A N 0.754 123.595 122.820 0.036 0.000 1.902 451 A HA -0.024 4.389 4.320 0.155 0.000 0.217 451 A C 2.318 179.920 177.584 0.030 0.000 1.181 451 A CA 2.001 54.057 52.037 0.031 0.000 0.623 451 A CB -0.315 18.701 19.000 0.027 0.000 0.818 451 A HN 0.391 nan 8.150 nan 0.000 0.443 452 K N -1.179 119.239 120.400 0.031 0.000 2.031 452 K HA -0.015 4.398 4.320 0.155 0.000 0.205 452 K C -0.131 176.487 176.600 0.031 0.000 1.049 452 K CA 1.236 57.540 56.287 0.028 0.000 0.939 452 K CB 0.043 32.559 32.500 0.027 0.000 0.717 452 K HN 0.563 nan 8.250 nan 0.000 0.438 453 D N -0.930 119.493 120.400 0.039 0.000 2.966 453 D HA 0.040 4.774 4.640 0.155 0.000 0.222 453 D C -0.860 175.480 176.300 0.067 0.000 1.292 453 D CA -0.556 53.472 54.000 0.047 0.000 0.907 453 D CB 0.845 41.671 40.800 0.043 0.000 1.621 453 D HN 0.164 nan 8.370 nan 0.000 0.557 454 N N 1.653 120.405 118.700 0.087 0.000 2.295 454 N HA 0.058 4.891 4.740 0.155 0.000 0.221 454 N C -0.476 175.172 175.510 0.231 0.000 1.129 454 N CA -0.499 52.641 53.050 0.149 0.000 0.836 454 N CB 0.429 39.015 38.487 0.165 0.000 1.040 454 N HN 0.123 nan 8.380 nan 0.000 0.494 455 T N 1.213 115.864 114.554 0.160 0.000 2.871 455 T HA -0.013 4.430 4.350 0.155 0.000 0.296 455 T C 0.592 175.372 174.700 0.133 0.000 0.998 455 T CA 0.085 62.287 62.100 0.171 0.000 1.162 455 T CB 1.112 70.042 68.868 0.103 0.000 0.947 455 T HN 0.242 nan 8.240 nan 0.000 0.536 456 L N 3.190 124.490 121.223 0.129 0.000 3.076 456 L HA 0.441 4.874 4.340 0.155 0.000 0.271 456 L C 0.119 176.967 176.870 -0.036 0.000 1.152 456 L CA 0.285 55.100 54.840 -0.043 0.000 0.996 456 L CB 0.718 42.569 42.059 -0.347 0.000 1.453 456 L HN 0.733 nan 8.230 nan 0.000 0.571 457 C N 0.493 119.824 119.300 0.052 0.000 2.609 457 C HA 0.863 5.416 4.460 0.155 0.000 0.313 457 C C 0.227 175.286 174.990 0.115 0.000 1.175 457 C CA -0.435 58.625 59.018 0.069 0.000 1.434 457 C CB 0.549 28.346 27.740 0.095 0.000 2.005 457 C HN 0.465 nan 8.230 nan 0.000 0.471 458 A N 4.730 127.622 122.820 0.120 0.000 2.282 458 A HA 0.693 5.106 4.320 0.155 0.000 0.319 458 A C -0.425 177.305 177.584 0.243 0.000 1.121 458 A CA -0.458 51.666 52.037 0.145 0.000 0.836 458 A CB 0.510 19.574 19.000 0.105 0.000 1.146 458 A HN 0.903 nan 8.150 nan 0.000 0.494 459 K N 1.243 121.750 120.400 0.178 0.000 2.237 459 K HA 0.383 4.796 4.320 0.155 0.000 0.270 459 K C -0.638 176.111 176.600 0.248 0.000 1.015 459 K CA 0.206 56.581 56.287 0.146 0.000 0.949 459 K CB 0.677 33.206 32.500 0.049 0.000 0.976 459 K HN 0.755 nan 8.250 nan 0.000 0.472 460 W N 1.071 122.377 121.300 0.010 0.000 3.005 460 W HA 0.483 5.238 4.660 0.159 0.000 0.343 460 W C -1.508 175.017 176.519 0.009 0.000 1.243 460 W CA -0.812 56.537 57.345 0.007 0.000 1.186 460 W CB 0.841 30.303 29.460 0.004 0.000 1.453 460 W HN 0.471 nan 8.180 nan 0.000 0.575 461 E N 1.591 121.904 120.200 0.188 0.000 2.248 461 E HA 0.478 4.921 4.350 0.155 0.000 0.267 461 E C -1.092 175.662 176.600 0.257 0.000 0.877 461 E CA -0.954 55.451 56.400 0.009 0.000 0.759 461 E CB 1.917 31.630 29.700 0.023 0.000 1.182 461 E HN 0.403 nan 8.360 nan 0.000 0.418 462 M N 6.748 126.438 119.600 0.151 0.000 2.251 462 M HA 0.327 4.900 4.480 0.155 0.000 0.346 462 M C -2.297 174.091 176.300 0.145 0.000 1.499 462 M CA -1.853 53.614 55.300 0.278 0.000 1.128 462 M CB 0.667 33.401 32.600 0.224 0.000 1.809 462 M HN 0.294 nan 8.290 nan 0.000 0.464 463 P HA 0.157 nan 4.420 nan 0.000 0.276 463 P C -0.411 176.928 177.300 0.064 0.000 1.244 463 P CA -0.102 63.047 63.100 0.081 0.000 0.801 463 P CB 0.894 32.636 31.700 0.071 0.000 1.006 464 E N 1.047 121.273 120.200 0.042 0.000 2.047 464 E HA -0.138 4.305 4.350 0.155 0.000 0.191 464 E C 0.212 176.830 176.600 0.030 0.000 0.987 464 E CA 1.442 57.862 56.400 0.033 0.000 0.799 464 E CB 0.120 29.833 29.700 0.022 0.000 0.752 464 E HN 0.590 nan 8.360 nan 0.000 0.449 465 E N -0.577 119.637 120.200 0.023 0.000 2.275 465 E HA 0.501 4.944 4.350 0.155 0.000 0.270 465 E C -1.578 175.025 176.600 0.004 0.000 0.882 465 E CA -0.558 55.850 56.400 0.012 0.000 0.758 465 E CB 1.561 31.262 29.700 0.003 0.000 1.195 465 E HN 0.075 nan 8.360 nan 0.000 0.419 466 S N 2.185 117.881 115.700 -0.006 0.000 2.643 466 S HA 0.442 5.005 4.470 0.155 0.000 0.266 466 S C -2.122 172.447 174.600 -0.052 0.000 1.130 466 S CA -0.869 57.317 58.200 -0.023 0.000 0.817 466 S CB 0.945 64.146 63.200 0.002 0.000 1.107 466 S HN 0.539 nan 8.310 nan 0.000 0.471 467 K N 0.333 120.681 120.400 -0.087 0.000 2.512 467 K HA 0.858 5.271 4.320 0.155 0.000 0.263 467 K C -0.400 176.188 176.600 -0.019 0.000 0.966 467 K CA -0.994 55.221 56.287 -0.122 0.000 0.851 467 K CB 1.684 33.911 32.500 -0.455 0.000 1.395 467 K HN 0.840 nan 8.250 nan 0.000 0.440 468 G N 0.164 109.038 108.800 0.123 0.000 2.677 468 G HA2 0.526 4.579 3.960 0.155 0.000 0.291 468 G HA3 0.526 4.579 3.960 0.155 0.000 0.291 468 G C -2.007 172.975 174.900 0.137 0.000 1.435 468 G CA -0.716 44.456 45.100 0.121 0.000 0.826 468 G HN 0.476 nan 8.290 nan 0.000 0.491 469 V N -0.140 119.717 119.914 -0.095 0.000 2.656 469 V HA 0.906 5.119 4.120 0.155 0.000 0.307 469 V C 0.133 175.941 176.094 -0.477 0.000 1.051 469 V CA 0.091 62.090 62.300 -0.502 0.000 0.893 469 V CB 1.888 33.147 31.823 -0.941 0.000 0.999 469 V HN 1.417 nan 8.190 nan 0.000 0.426 470 G N 6.418 114.895 108.800 -0.539 0.000 2.487 470 G HA2 0.659 4.712 3.960 0.155 0.000 0.314 470 G HA3 0.659 4.712 3.960 0.155 0.000 0.314 470 G C -1.269 173.298 174.900 -0.555 0.000 1.267 470 G CA -0.589 44.233 45.100 -0.464 0.000 0.937 470 G HN 0.761 nan 8.290 nan 0.000 0.481 471 L N 1.442 122.316 121.223 -0.582 0.000 2.331 471 L HA 0.877 5.310 4.340 0.155 0.000 0.275 471 L C 0.328 176.897 176.870 -0.501 0.000 1.022 471 L CA -0.847 53.660 54.840 -0.556 0.000 0.812 471 L CB 2.135 43.782 42.059 -0.687 0.000 1.257 471 L HN 0.644 nan 8.230 nan 0.000 0.435 472 A N 1.189 123.903 122.820 -0.177 0.000 2.594 472 A HA 0.566 4.979 4.320 0.155 0.000 0.295 472 A C -1.773 175.866 177.584 0.092 0.000 1.071 472 A CA -0.580 51.375 52.037 -0.136 0.000 0.685 472 A CB 1.659 20.518 19.000 -0.235 0.000 1.285 472 A HN 0.659 nan 8.150 nan 0.000 0.405 473 D N 1.520 121.974 120.400 0.090 0.000 2.467 473 D HA 0.562 5.295 4.640 0.155 0.000 0.220 473 D C 0.630 177.007 176.300 0.128 0.000 1.103 473 D CA 0.543 54.606 54.000 0.104 0.000 0.886 473 D CB 1.206 42.097 40.800 0.152 0.000 1.025 473 D HN 0.842 nan 8.370 nan 0.000 0.514 474 A N 3.816 126.665 122.820 0.048 0.000 2.366 474 A HA 0.280 4.693 4.320 0.155 0.000 0.250 474 A C -1.175 176.354 177.584 -0.091 0.000 1.099 474 A CA -0.806 51.240 52.037 0.016 0.000 0.794 474 A CB 0.078 19.045 19.000 -0.055 0.000 1.056 474 A HN 0.384 nan 8.150 nan 0.000 0.499 475 P HA -0.145 nan 4.420 nan 0.000 0.218 475 P C 0.978 178.238 177.300 -0.066 0.000 1.146 475 P CA 1.545 64.359 63.100 -0.476 0.000 0.820 475 P CB 0.069 31.567 31.700 -0.337 0.000 0.778 476 R N -1.990 118.505 120.500 -0.008 0.000 2.334 476 R HA 0.406 4.839 4.340 0.155 0.000 0.216 476 R C 1.061 177.399 176.300 0.063 0.000 0.905 476 R CA 0.445 56.576 56.100 0.051 0.000 1.064 476 R CB 0.369 30.719 30.300 0.083 0.000 1.046 476 R HN 0.205 nan 8.270 nan 0.000 0.508 477 G N 0.205 109.025 108.800 0.034 0.000 2.280 477 G HA2 0.032 4.085 3.960 0.155 0.000 0.277 477 G HA3 0.032 4.085 3.960 0.155 0.000 0.277 477 G C -1.351 173.509 174.900 -0.066 0.000 1.288 477 G CA -0.644 44.452 45.100 -0.006 0.000 1.075 477 G HN 0.177 nan 8.290 nan 0.000 0.480 478 A N -0.272 122.384 122.820 -0.272 0.000 2.505 478 A HA 0.533 4.946 4.320 0.155 0.000 0.271 478 A C 0.063 177.560 177.584 -0.145 0.000 1.112 478 A CA 0.904 52.593 52.037 -0.580 0.000 0.781 478 A CB 0.065 18.128 19.000 -1.562 0.000 1.059 478 A HN 2.091 nan 8.150 nan 0.000 0.508 479 L N 3.687 125.011 121.223 0.168 0.000 2.322 479 L HA 0.762 5.195 4.340 0.155 0.000 0.281 479 L C 0.006 177.106 176.870 0.383 0.000 1.014 479 L CA 0.189 55.193 54.840 0.274 0.000 0.815 479 L CB 2.018 44.105 42.059 0.047 0.000 1.247 479 L HN 0.655 nan 8.230 nan 0.000 0.421 480 S N 2.453 118.394 115.700 0.402 0.000 2.547 480 S HA 0.608 5.171 4.470 0.155 0.000 0.281 480 S C -0.972 173.714 174.600 0.144 0.000 1.118 480 S CA -0.725 57.518 58.200 0.071 0.000 0.947 480 S CB 0.963 64.168 63.200 0.008 0.000 1.053 480 S HN 0.779 nan 8.310 nan 0.000 0.482 481 H N 0.845 119.666 119.070 -0.415 0.000 2.489 481 H HA 0.439 5.119 4.556 0.207 0.000 0.343 481 H C -1.545 173.364 175.328 -0.697 0.000 1.086 481 H CA -0.693 55.156 56.048 -0.331 0.000 1.198 481 H CB 1.251 30.941 29.762 -0.121 0.000 1.490 481 H HN 0.631 nan 8.280 nan 0.000 0.504 482 W N 4.380 125.403 121.300 -0.462 0.000 2.619 482 W HA 0.468 5.207 4.660 0.132 0.000 0.327 482 W C -0.671 175.543 176.519 -0.509 0.000 1.027 482 W CA -0.555 56.547 57.345 -0.405 0.000 1.233 482 W CB 1.117 30.317 29.460 -0.432 0.000 1.370 482 W HN 0.323 nan 8.180 nan 0.000 0.453 483 I N 3.596 124.119 120.570 -0.078 0.000 2.474 483 I HA 0.539 4.802 4.170 0.155 0.000 0.294 483 I C -0.383 175.805 176.117 0.119 0.000 1.005 483 I CA -1.196 60.045 61.300 -0.099 0.000 1.113 483 I CB 1.181 39.124 38.000 -0.095 0.000 1.289 483 I HN 0.383 nan 8.210 nan 0.000 0.436 484 R N 7.575 128.135 120.500 0.100 0.000 2.387 484 R HA 0.591 5.024 4.340 0.155 0.000 0.314 484 R C -1.220 175.117 176.300 0.062 0.000 0.958 484 R CA -0.752 55.379 56.100 0.051 0.000 0.846 484 R CB 1.984 32.311 30.300 0.045 0.000 1.147 484 R HN 0.557 nan 8.270 nan 0.000 0.447 485 I N 2.617 123.211 120.570 0.040 0.000 2.377 485 I HA 0.343 4.607 4.170 0.155 0.000 0.293 485 I C -0.185 175.951 176.117 0.032 0.000 0.987 485 I CA -0.452 60.878 61.300 0.050 0.000 1.185 485 I CB 1.598 39.631 38.000 0.056 0.000 1.341 485 I HN 0.338 nan 8.210 nan 0.000 0.455 486 K N 4.078 124.500 120.400 0.036 0.000 2.513 486 K HA 0.501 4.914 4.320 0.155 0.000 0.251 486 K C 0.214 176.831 176.600 0.029 0.000 0.939 486 K CA -0.357 55.946 56.287 0.026 0.000 0.793 486 K CB 1.833 34.345 32.500 0.021 0.000 1.241 486 K HN 0.769 nan 8.250 nan 0.000 0.431 487 G N 3.827 112.643 108.800 0.026 0.000 2.283 487 G HA2 -0.331 3.722 3.960 0.155 0.000 0.280 487 G HA3 -0.331 3.722 3.960 0.155 0.000 0.280 487 G C 0.114 175.034 174.900 0.034 0.000 1.029 487 G CA 0.921 46.037 45.100 0.026 0.000 0.840 487 G HN 0.850 nan 8.290 nan 0.000 0.505 488 K N -2.625 117.801 120.400 0.043 0.000 3.349 488 K HA -0.212 4.201 4.320 0.155 0.000 0.310 488 K C 0.803 177.441 176.600 0.063 0.000 1.267 488 K CA 1.933 58.256 56.287 0.059 0.000 0.920 488 K CB -0.547 31.986 32.500 0.056 0.000 1.240 488 K HN 0.517 nan 8.250 nan 0.000 0.453 489 K N 0.263 120.694 120.400 0.052 0.000 2.352 489 K HA 0.472 4.885 4.320 0.155 0.000 0.240 489 K C 0.220 176.854 176.600 0.056 0.000 1.017 489 K CA -0.905 55.411 56.287 0.047 0.000 0.851 489 K CB 0.905 33.424 32.500 0.031 0.000 1.261 489 K HN 0.008 nan 8.250 nan 0.000 0.451 490 I N 1.943 122.545 120.570 0.053 0.000 2.505 490 I HA -0.084 4.179 4.170 0.155 0.000 0.287 490 I C 1.142 177.301 176.117 0.070 0.000 1.104 490 I CA 0.376 61.727 61.300 0.085 0.000 1.387 490 I CB 0.373 38.422 38.000 0.081 0.000 1.404 490 I HN 0.610 nan 8.210 nan 0.000 0.528 491 D N 4.832 125.279 120.400 0.078 0.000 2.201 491 D HA -0.029 4.704 4.640 0.155 0.000 0.209 491 D C 0.350 176.699 176.300 0.081 0.000 0.961 491 D CA 0.990 55.028 54.000 0.063 0.000 0.861 491 D CB 0.431 41.260 40.800 0.048 0.000 0.997 491 D HN 0.442 nan 8.370 nan 0.000 0.486 492 N N -1.049 117.718 118.700 0.111 0.000 2.264 492 N HA 0.308 5.141 4.740 0.155 0.000 0.288 492 N C -2.118 173.505 175.510 0.189 0.000 1.094 492 N CA -0.599 52.530 53.050 0.133 0.000 0.817 492 N CB 1.188 39.740 38.487 0.109 0.000 1.604 492 N HN -0.026 nan 8.380 nan 0.000 0.473 493 F N 2.134 122.120 119.950 0.059 0.000 2.617 493 F HA 0.447 5.051 4.527 0.128 0.000 0.325 493 F C -1.110 174.714 175.800 0.040 0.000 1.179 493 F CA -0.401 57.630 58.000 0.052 0.000 0.965 493 F CB 1.311 40.305 39.000 -0.011 0.000 1.232 493 F HN 0.248 nan 8.300 nan 0.000 0.461 494 Q N 5.795 125.611 119.800 0.026 0.000 2.353 494 Q HA 0.517 4.950 4.340 0.155 0.000 0.268 494 Q C -1.548 174.498 176.000 0.078 0.000 1.045 494 Q CA -1.025 54.833 55.803 0.092 0.000 0.811 494 Q CB 3.087 31.828 28.738 0.007 0.000 1.305 494 Q HN 0.566 nan 8.270 nan 0.000 0.447 495 L N 1.636 122.857 121.223 -0.003 0.000 2.307 495 L HA 0.526 4.959 4.340 0.155 0.000 0.284 495 L C -0.376 176.505 176.870 0.019 0.000 1.023 495 L CA -0.635 54.112 54.840 -0.155 0.000 0.810 495 L CB 1.790 43.432 42.059 -0.695 0.000 1.231 495 L HN 0.275 nan 8.230 nan 0.000 0.423 496 V N 4.144 124.201 119.914 0.239 0.000 2.409 496 V HA 0.570 4.784 4.120 0.155 0.000 0.290 496 V C -0.314 175.997 176.094 0.362 0.000 1.017 496 V CA -0.634 61.820 62.300 0.256 0.000 0.841 496 V CB 1.810 33.807 31.823 0.291 0.000 1.003 496 V HN 0.456 nan 8.190 nan 0.000 0.426 497 V N 6.730 126.832 119.914 0.315 0.000 2.715 497 V HA 0.401 4.614 4.120 0.155 0.000 0.310 497 V C -1.570 174.762 176.094 0.396 0.000 1.054 497 V CA -1.780 60.741 62.300 0.368 0.000 0.928 497 V CB 2.253 34.312 31.823 0.392 0.000 1.007 497 V HN 0.545 nan 8.190 nan 0.000 0.437 498 P HA -0.130 nan 4.420 nan 0.000 0.215 498 P C 1.627 179.121 177.300 0.322 0.000 1.157 498 P CA 1.476 64.777 63.100 0.335 0.000 0.874 498 P CB 0.202 32.011 31.700 0.182 0.000 0.790 499 S N -1.306 114.550 115.700 0.260 0.000 2.447 499 S HA -0.093 4.470 4.470 0.155 0.000 0.233 499 S C 1.738 176.451 174.600 0.187 0.000 1.006 499 S CA 1.578 59.906 58.200 0.214 0.000 0.957 499 S CB -1.176 62.144 63.200 0.200 0.000 0.773 499 S HN 0.328 nan 8.310 nan 0.000 0.507 500 T N 0.632 115.303 114.554 0.196 0.000 2.737 500 T HA -0.118 4.325 4.350 0.155 0.000 0.265 500 T C 1.351 176.060 174.700 0.014 0.000 1.038 500 T CA 1.087 63.236 62.100 0.081 0.000 1.144 500 T CB -0.456 68.431 68.868 0.031 0.000 0.866 500 T HN 0.536 nan 8.240 nan 0.000 0.434 501 W N 2.126 123.462 121.300 0.060 0.000 2.317 501 W HA -0.108 4.649 4.660 0.162 0.000 0.318 501 W C 2.521 179.035 176.519 -0.008 0.000 1.227 501 W CA 0.747 58.103 57.345 0.018 0.000 1.269 501 W CB -0.478 28.987 29.460 0.009 0.000 1.155 501 W HN 0.186 nan 8.180 nan 0.000 0.484 502 N N -0.522 118.323 118.700 0.243 0.000 2.207 502 N HA -0.033 4.800 4.740 0.155 0.000 0.182 502 N C 1.321 176.746 175.510 -0.142 0.000 1.020 502 N CA 1.183 54.264 53.050 0.053 0.000 0.858 502 N CB -0.491 38.072 38.487 0.126 0.000 0.991 502 N HN 0.150 nan 8.380 nan 0.000 0.427 503 L N -0.346 120.851 121.223 -0.043 0.000 2.906 503 L HA 0.364 4.797 4.340 0.155 0.000 0.255 503 L C 1.149 178.023 176.870 0.007 0.000 1.166 503 L CA -0.277 54.529 54.840 -0.057 0.000 0.977 503 L CB 0.598 42.659 42.059 0.003 0.000 1.313 503 L HN -0.067 nan 8.230 nan 0.000 0.549 504 G N 0.839 109.640 108.800 0.002 0.000 2.716 504 G HA2 0.273 4.326 3.960 0.155 0.000 0.251 504 G HA3 0.273 4.326 3.960 0.155 0.000 0.251 504 G C -2.336 172.546 174.900 -0.030 0.000 1.224 504 G CA -0.504 44.589 45.100 -0.013 0.000 0.891 504 G HN -0.089 nan 8.290 nan 0.000 0.561 505 P HA 0.239 nan 4.420 nan 0.000 0.312 505 P C -0.139 177.099 177.300 -0.104 0.000 1.308 505 P CA -0.767 62.248 63.100 -0.142 0.000 0.743 505 P CB 0.875 32.200 31.700 -0.626 0.000 1.364 506 R N -0.955 119.464 120.500 -0.135 0.000 2.734 506 R HA 0.378 4.811 4.340 0.155 0.000 0.266 506 R C 1.167 177.416 176.300 -0.085 0.000 1.044 506 R CA 0.366 56.328 56.100 -0.230 0.000 1.128 506 R CB -0.501 29.420 30.300 -0.632 0.000 1.010 506 R HN 0.569 nan 8.270 nan 0.000 0.461 507 G N 0.028 108.813 108.800 -0.025 0.000 2.525 507 G HA2 0.321 4.374 3.960 0.155 0.000 0.287 507 G HA3 0.321 4.374 3.960 0.155 0.000 0.287 507 G C 0.637 175.650 174.900 0.188 0.000 1.350 507 G CA -0.053 45.095 45.100 0.079 0.000 1.039 507 G HN 0.653 nan 8.290 nan 0.000 0.513 508 A N -1.474 121.450 122.820 0.173 0.000 2.125 508 A HA -0.016 4.397 4.320 0.155 0.000 0.219 508 A C 2.036 179.715 177.584 0.158 0.000 1.156 508 A CA 1.353 53.484 52.037 0.157 0.000 0.671 508 A CB -0.144 18.909 19.000 0.088 0.000 0.794 508 A HN 0.404 nan 8.150 nan 0.000 0.459 509 Q N -1.529 118.351 119.800 0.133 0.000 2.319 509 Q HA 0.188 4.621 4.340 0.155 0.000 0.202 509 Q C 1.143 177.195 176.000 0.086 0.000 0.896 509 Q CA 0.668 56.529 55.803 0.096 0.000 0.942 509 Q CB 0.175 28.953 28.738 0.066 0.000 1.083 509 Q HN 0.919 nan 8.270 nan 0.000 0.510 510 G N 2.474 111.337 108.800 0.105 0.000 2.148 510 G HA2 -0.234 3.819 3.960 0.155 0.000 0.254 510 G HA3 -0.234 3.819 3.960 0.155 0.000 0.254 510 G C -0.253 174.553 174.900 -0.158 0.000 0.981 510 G CA 0.373 45.427 45.100 -0.076 0.000 0.670 510 G HN 0.469 nan 8.290 nan 0.000 0.528 511 D N 0.572 120.918 120.400 -0.090 0.000 2.312 511 D HA 0.365 5.098 4.640 0.155 0.000 0.252 511 D C 0.483 176.708 176.300 -0.125 0.000 1.150 511 D CA -0.252 53.696 54.000 -0.087 0.000 0.870 511 D CB 1.101 41.884 40.800 -0.029 0.000 1.153 511 D HN 0.297 nan 8.370 nan 0.000 0.457 512 K N 1.093 121.406 120.400 -0.146 0.000 2.414 512 K HA 0.108 4.521 4.320 0.155 0.000 0.272 512 K C 0.804 177.341 176.600 -0.105 0.000 0.993 512 K CA -0.251 55.938 56.287 -0.163 0.000 0.964 512 K CB 0.546 32.931 32.500 -0.191 0.000 0.925 512 K HN 0.683 nan 8.250 nan 0.000 0.487 513 S N 2.025 117.666 115.700 -0.098 0.000 2.624 513 S HA 0.149 4.712 4.470 0.155 0.000 0.263 513 S C -1.909 172.639 174.600 -0.086 0.000 1.287 513 S CA -1.272 56.886 58.200 -0.070 0.000 0.990 513 S CB 0.942 64.101 63.200 -0.069 0.000 0.950 513 S HN 0.327 nan 8.310 nan 0.000 0.561 514 P HA -0.119 nan 4.420 nan 0.000 0.215 514 P C 1.700 178.883 177.300 -0.196 0.000 1.157 514 P CA 0.763 63.829 63.100 -0.056 0.000 0.874 514 P CB -0.139 31.590 31.700 0.048 0.000 0.790 515 V N -0.070 119.521 119.914 -0.538 0.000 2.358 515 V HA -0.259 3.954 4.120 0.155 0.000 0.246 515 V C 2.107 178.096 176.094 -0.175 0.000 1.047 515 V CA 1.998 63.947 62.300 -0.586 0.000 1.035 515 V CB -0.905 30.537 31.823 -0.636 0.000 0.658 515 V HN 0.078 nan 8.190 nan 0.000 0.452 516 E N -0.412 119.696 120.200 -0.155 0.000 2.058 516 E HA -0.299 4.144 4.350 0.155 0.000 0.194 516 E C 2.170 178.700 176.600 -0.118 0.000 0.997 516 E CA 1.705 58.020 56.400 -0.142 0.000 0.801 516 E CB -0.129 29.458 29.700 -0.188 0.000 0.746 516 E HN 0.673 nan 8.360 nan 0.000 0.450 517 E N 0.566 120.713 120.200 -0.088 0.000 2.077 517 E HA -0.158 4.285 4.350 0.155 0.000 0.193 517 E C 1.838 178.450 176.600 0.020 0.000 0.989 517 E CA 1.261 57.633 56.400 -0.048 0.000 0.800 517 E CB -0.150 29.528 29.700 -0.037 0.000 0.746 517 E HN 0.255 nan 8.360 nan 0.000 0.452 518 A N 0.269 123.147 122.820 0.097 0.000 1.933 518 A HA -0.139 4.274 4.320 0.155 0.000 0.218 518 A C 2.203 179.876 177.584 0.148 0.000 1.175 518 A CA 1.236 53.393 52.037 0.199 0.000 0.628 518 A CB -0.655 18.618 19.000 0.455 0.000 0.814 518 A HN 0.342 nan 8.150 nan 0.000 0.444 519 L N 0.201 121.483 121.223 0.099 0.000 2.201 519 L HA -0.054 4.379 4.340 0.155 0.000 0.212 519 L C 0.142 177.029 176.870 0.029 0.000 1.105 519 L CA -0.103 54.782 54.840 0.075 0.000 0.775 519 L CB -0.414 41.673 42.059 0.046 0.000 0.913 519 L HN 0.254 nan 8.230 nan 0.000 0.440 520 I N 1.195 121.760 120.570 -0.008 0.000 2.741 520 I HA -0.015 4.249 4.170 0.155 0.000 0.288 520 I C 1.476 177.586 176.117 -0.011 0.000 1.192 520 I CA 1.144 62.428 61.300 -0.027 0.000 1.426 520 I CB -0.612 37.357 38.000 -0.052 0.000 1.367 520 I HN 0.395 nan 8.210 nan 0.000 0.563 521 G N 4.448 113.240 108.800 -0.013 0.000 2.175 521 G HA2 -0.234 3.819 3.960 0.155 0.000 0.244 521 G HA3 -0.234 3.819 3.960 0.155 0.000 0.244 521 G C 0.458 175.333 174.900 -0.042 0.000 0.982 521 G CA 0.089 45.174 45.100 -0.024 0.000 0.641 521 G HN 0.600 nan 8.290 nan 0.000 0.527 522 T N 4.171 118.714 114.554 -0.019 0.000 2.817 522 T HA 0.451 4.894 4.350 0.155 0.000 0.295 522 T C -1.788 172.912 174.700 0.001 0.000 0.958 522 T CA 0.048 62.133 62.100 -0.025 0.000 1.157 522 T CB 1.708 70.614 68.868 0.064 0.000 0.898 522 T HN 0.318 nan 8.240 nan 0.000 0.536 523 P HA 0.349 nan 4.420 nan 0.000 0.278 523 P C -0.790 176.568 177.300 0.096 0.000 1.238 523 P CA -0.531 62.589 63.100 0.033 0.000 0.794 523 P CB 0.862 32.569 31.700 0.012 0.000 0.955 524 I N 2.410 123.044 120.570 0.107 0.000 2.437 524 I HA 0.180 4.443 4.170 0.155 0.000 0.279 524 I C 1.454 177.634 176.117 0.105 0.000 1.028 524 I CA -0.722 60.643 61.300 0.108 0.000 1.142 524 I CB 0.906 38.955 38.000 0.081 0.000 1.266 524 I HN 0.382 nan 8.210 nan 0.000 0.461 525 A N 4.619 127.527 122.820 0.146 0.000 1.902 525 A HA -0.110 4.303 4.320 0.155 0.000 0.217 525 A C 0.724 178.321 177.584 0.022 0.000 1.181 525 A CA 1.522 53.636 52.037 0.129 0.000 0.623 525 A CB -0.067 19.073 19.000 0.233 0.000 0.818 525 A HN 0.685 nan 8.150 nan 0.000 0.443 526 D N -2.423 117.964 120.400 -0.021 0.000 2.386 526 D HA 0.274 5.007 4.640 0.155 0.000 0.247 526 D C -2.300 173.890 176.300 -0.183 0.000 1.336 526 D CA -1.819 52.096 54.000 -0.143 0.000 0.976 526 D CB 1.517 42.128 40.800 -0.315 0.000 1.257 526 D HN -0.060 nan 8.370 nan 0.000 0.570 527 P HA -0.172 nan 4.420 nan 0.000 0.219 527 P C 1.183 178.240 177.300 -0.406 0.000 1.146 527 P CA 0.807 63.595 63.100 -0.521 0.000 0.808 527 P CB 0.574 31.577 31.700 -1.161 0.000 0.779 528 K N 0.429 120.645 120.400 -0.306 0.000 2.211 528 K HA -0.069 4.344 4.320 0.155 0.000 0.203 528 K C 0.821 177.232 176.600 -0.314 0.000 1.050 528 K CA 0.976 57.122 56.287 -0.234 0.000 0.945 528 K CB 0.011 32.418 32.500 -0.156 0.000 0.732 528 K HN 0.048 nan 8.250 nan 0.000 0.451 529 R N 0.565 120.822 120.500 -0.405 0.000 2.644 529 R HA 0.205 4.638 4.340 0.155 0.000 0.271 529 R C -2.527 173.401 176.300 -0.620 0.000 1.687 529 R CA -1.376 54.211 56.100 -0.854 0.000 1.655 529 R CB 1.459 31.503 30.300 -0.426 0.000 1.285 529 R HN 0.024 nan 8.270 nan 0.000 0.643 530 P HA 0.006 nan 4.420 nan 0.000 0.231 530 P C 0.904 178.196 177.300 -0.014 0.000 1.811 530 P CA -0.023 62.990 63.100 -0.145 0.000 1.051 530 P CB 0.933 32.583 31.700 -0.083 0.000 1.951 531 V N 2.755 122.665 119.914 -0.007 0.000 2.490 531 V HA -0.271 3.942 4.120 0.155 0.000 0.250 531 V C 1.916 177.935 176.094 -0.125 0.000 1.061 531 V CA 2.118 64.421 62.300 0.004 0.000 1.064 531 V CB -0.654 31.061 31.823 -0.180 0.000 0.670 531 V HN 0.192 nan 8.190 nan 0.000 0.461 532 E N 0.403 120.591 120.200 -0.020 0.000 2.130 532 E HA -0.226 4.217 4.350 0.155 0.000 0.196 532 E C 1.950 178.663 176.600 0.187 0.000 0.998 532 E CA 2.094 58.599 56.400 0.176 0.000 0.806 532 E CB -0.383 29.543 29.700 0.375 0.000 0.738 532 E HN 0.686 nan 8.360 nan 0.000 0.459 533 I N 0.369 121.005 120.570 0.110 0.000 2.179 533 I HA -0.281 3.982 4.170 0.155 0.000 0.242 533 I C 2.117 178.241 176.117 0.011 0.000 1.088 533 I CA 1.027 62.383 61.300 0.093 0.000 1.357 533 I CB -0.221 37.825 38.000 0.077 0.000 1.051 533 I HN 0.116 nan 8.210 nan 0.000 0.409 534 L N -0.047 121.129 121.223 -0.078 0.000 2.046 534 L HA -0.208 4.225 4.340 0.155 0.000 0.208 534 L C 2.748 179.459 176.870 -0.265 0.000 1.077 534 L CA 1.343 56.006 54.840 -0.294 0.000 0.747 534 L CB -0.644 41.285 42.059 -0.217 0.000 0.896 534 L HN 0.175 nan 8.230 nan 0.000 0.432 535 R N -0.625 119.719 120.500 -0.260 0.000 2.083 535 R HA -0.156 4.277 4.340 0.155 0.000 0.237 535 R C 2.346 178.714 176.300 0.113 0.000 1.137 535 R CA 2.112 58.012 56.100 -0.334 0.000 0.951 535 R CB -0.507 29.112 30.300 -1.136 0.000 0.851 535 R HN 0.321 nan 8.270 nan 0.000 0.434 536 T N 0.274 114.950 114.554 0.203 0.000 2.732 536 T HA -0.065 4.378 4.350 0.155 0.000 0.261 536 T C 1.957 176.870 174.700 0.355 0.000 1.040 536 T CA 1.206 63.522 62.100 0.360 0.000 1.145 536 T CB -0.144 68.970 68.868 0.411 0.000 0.866 536 T HN -0.033 nan 8.240 nan 0.000 0.427 537 V N 1.391 121.438 119.914 0.221 0.000 2.250 537 V HA -0.291 3.922 4.120 0.155 0.000 0.250 537 V C 2.167 178.405 176.094 0.239 0.000 1.060 537 V CA 2.000 64.416 62.300 0.195 0.000 1.030 537 V CB -0.811 31.026 31.823 0.023 0.000 0.643 537 V HN 0.672 nan 8.190 nan 0.000 0.445 538 H N -0.495 118.654 119.070 0.132 0.000 2.456 538 H HA -0.069 4.579 4.556 0.153 0.000 0.296 538 H C 2.234 177.482 175.328 -0.134 0.000 1.079 538 H CA 0.885 56.936 56.048 0.006 0.000 1.322 538 H CB -0.084 29.600 29.762 -0.130 0.000 1.388 538 H HN 0.491 nan 8.280 nan 0.000 0.538 539 A N 0.606 123.460 122.820 0.057 0.000 1.969 539 A HA -0.145 4.269 4.320 0.155 0.000 0.218 539 A C 1.639 179.182 177.584 -0.069 0.000 1.169 539 A CA 1.034 53.084 52.037 0.022 0.000 0.635 539 A CB -0.697 18.405 19.000 0.170 0.000 0.810 539 A HN 0.324 nan 8.150 nan 0.000 0.445 540 F N -0.256 119.733 119.950 0.066 0.000 2.699 540 F HA 0.021 4.641 4.527 0.156 0.000 0.298 540 F C 0.811 176.597 175.800 -0.024 0.000 1.154 540 F CA 0.869 58.897 58.000 0.046 0.000 1.457 540 F CB -0.159 38.892 39.000 0.085 0.000 1.106 540 F HN 0.298 nan 8.300 nan 0.000 0.585 541 D N 0.112 120.543 120.400 0.052 0.000 2.812 541 D HA -0.152 4.581 4.640 0.155 0.000 0.237 541 D C -2.581 173.775 176.300 0.094 0.000 1.162 541 D CA -0.127 53.792 54.000 -0.134 0.000 0.740 541 D CB -0.478 40.031 40.800 -0.485 0.000 1.000 541 D HN 0.089 nan 8.370 nan 0.000 0.416 542 P HA 0.184 nan 4.420 nan 0.000 0.271 542 P C -0.287 177.113 177.300 0.166 0.000 1.216 542 P CA -0.449 62.761 63.100 0.183 0.000 0.776 542 P CB 0.969 32.781 31.700 0.187 0.000 0.881 543 C N 4.399 123.797 119.300 0.163 0.000 2.547 543 C HA 0.264 4.817 4.460 0.155 0.000 0.327 543 C C 1.618 176.710 174.990 0.170 0.000 1.076 543 C CA -0.314 58.800 59.018 0.161 0.000 1.390 543 C CB -0.380 27.467 27.740 0.177 0.000 1.918 543 C HN 0.541 nan 8.230 nan 0.000 0.438 544 I N 1.954 122.613 120.570 0.148 0.000 2.500 544 I HA -0.034 4.229 4.170 0.155 0.000 0.252 544 I C 2.487 178.704 176.117 0.166 0.000 1.142 544 I CA 1.306 62.706 61.300 0.167 0.000 1.451 544 I CB -1.449 36.655 38.000 0.174 0.000 1.093 544 I HN 0.708 nan 8.210 nan 0.000 0.430 545 A N 0.126 123.031 122.820 0.141 0.000 1.898 545 A HA -0.207 4.206 4.320 0.155 0.000 0.216 545 A C 2.607 180.289 177.584 0.164 0.000 1.181 545 A CA 1.689 53.801 52.037 0.126 0.000 0.620 545 A CB -1.165 17.900 19.000 0.108 0.000 0.819 545 A HN 0.462 nan 8.150 nan 0.000 0.442 546 C N -1.103 118.328 119.300 0.219 0.000 2.436 546 C HA -0.009 4.544 4.460 0.155 0.000 0.277 546 C C 3.050 178.273 174.990 0.388 0.000 1.241 546 C CA 0.920 60.127 59.018 0.314 0.000 1.721 546 C CB -1.522 26.423 27.740 0.342 0.000 2.043 546 C HN 0.696 nan 8.230 nan 0.000 0.472 547 G N -0.473 108.500 108.800 0.288 0.000 2.418 547 G HA2 -0.131 3.922 3.960 0.155 0.000 0.217 547 G HA3 -0.131 3.922 3.960 0.155 0.000 0.217 547 G C 1.592 176.597 174.900 0.175 0.000 1.158 547 G CA 1.530 46.787 45.100 0.262 0.000 0.771 547 G HN 0.433 nan 8.290 nan 0.000 0.545 548 V N 1.283 121.243 119.914 0.077 0.000 2.575 548 V HA 0.127 4.340 4.120 0.155 0.000 0.242 548 V C 1.130 176.840 176.094 -0.640 0.000 1.045 548 V CA 0.857 63.090 62.300 -0.112 0.000 1.065 548 V CB -0.741 31.163 31.823 0.135 0.000 0.717 548 V HN 0.787 nan 8.190 nan 0.000 0.467 549 H N 0.000 119.080 119.070 0.016 0.000 2.539 549 H HA 0.000 4.484 4.556 -0.120 0.000 0.296 549 H CA 0.000 55.988 56.048 -0.100 0.000 1.023 549 H CB 0.000 29.709 29.762 -0.088 0.000 1.292 549 H HN 0.000 nan 8.280 nan 0.000 0.496